[ { "e_above_hull": 0, "material_id": "mp-85", "polymorph": 0, "pretty_formula": "In", "spacegroup": { "number": 225, "symbol": "Fm-3m" }, "surfaces": [ { "area_fraction": 0.07433454535417088, "is_reconstructed": false, "miller_index": [ 1, 0, 2 ], "structure": "# generated using pymatgen\ndata_In\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.41887879\n_cell_length_b 8.35429407\n_cell_length_c 5.76920116\n_cell_angle_alpha 91.53484256\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In\n_chemical_formula_sum In6\n_cell_volume 164.722642694\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.000000 0.666667 0.333333 1\n In In2 1 0.000000 0.000000 0.000000 1\n In In3 1 -0.000000 0.333333 0.666667 1\n In In4 1 0.500000 0.666667 0.833333 1\n In In5 1 0.500000 -0.000000 0.500000 1\n In In6 1 0.500000 0.333333 0.166667 1\n", "surface_energy": 0.33332183437443264, "surface_energy_EV_PER_ANG2": 0.020804313500531593, "tasks": { "OUC": 1506, "slab": 1506 } }, { "area_fraction": 0.18889110995341613, "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_In\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87022225\n_cell_length_b 4.74667112\n_cell_length_c 4.74667112\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In\n_chemical_formula_sum In4\n_cell_volume 109.730426018\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 -0.000000 0.500000 0.500000 1\n In In2 1 -0.000000 0.000000 0.000000 1\n In In3 1 0.500000 0.500000 -0.000000 1\n In In4 1 0.500000 -0.000000 0.500000 1\n", "surface_energy": 0.3487822503633667, "surface_energy_EV_PER_ANG2": 0.02176927681199922, "tasks": { "OUC": 471, "slab": 471 } }, { "area_fraction": 0.020001878583775348, "is_reconstructed": false, "miller_index": [ 2, 1, 2 ], "structure": "# generated using pymatgen\ndata_In\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.51983771\n_cell_length_b 5.79997453\n_cell_length_c 9.05258417\n_cell_angle_alpha 88.61848341\n_cell_angle_beta 89.94266563\n_cell_angle_gamma 77.04162718\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In\n_chemical_formula_sum In14\n_cell_volume 384.656507014\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.428439 0.857053 0.142753 1\n In In2 1 0.857104 0.714359 0.285687 1\n In In3 1 0.000065 0.999879 0.000048 1\n In In4 1 0.285848 0.571738 0.428503 1\n In In5 1 0.714229 0.428363 0.571461 1\n In In6 1 0.142770 0.285636 0.714264 1\n In In7 1 0.571519 0.142971 0.857333 1\n In In8 1 0.500014 0.999957 0.499990 1\n In In9 1 0.928574 0.857076 0.642739 1\n In In10 1 0.071422 0.143076 0.357253 1\n In In11 1 0.357041 0.714402 0.785617 1\n In In12 1 0.785633 0.571729 0.928458 1\n In In13 1 0.214360 0.428156 0.071543 1\n In In14 1 0.642981 0.285605 0.214352 1\n", "surface_energy": 0.3583143900354586, "surface_energy_EV_PER_ANG2": 0.022364226202102135, "tasks": { "OUC": 685, "slab": 685 } }, { "area_fraction": 0.12239753584489048, "is_reconstructed": false, "miller_index": [ 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_In\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.30978469\n_cell_length_b 3.30978469\n_cell_length_c 4.99352312\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In\n_chemical_formula_sum In2\n_cell_volume 54.7024213574\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.000000 0.000000 0.000000 1\n In In2 1 0.500000 0.500000 0.500000 1\n", "surface_energy": 0.32060768097429165, "surface_energy_EV_PER_ANG2": 0.02001075842566887, "tasks": { "OUC": 465, "slab": 465 } }, { "area_fraction": 0.5943749302637472, "is_reconstructed": false, "miller_index": [ 1, 0, 1 ], "structure": "# generated using pymatgen\ndata_In\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.44456098\n_cell_length_b 5.82646844\n_cell_length_c 5.82646844\n_cell_angle_alpha 70.01200965\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In\n_chemical_formula_sum In4\n_cell_volume 109.891376311\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.000000 0.000000 0.000000 1\n In In2 1 -0.000000 0.500000 0.500000 1\n In In3 1 0.500000 -0.000000 0.500000 1\n In In4 1 0.500000 0.500000 0.000000 1\n", "surface_energy": 0.2975816394759841, "surface_energy_EV_PER_ANG2": 0.018573585889683976, "tasks": { "OUC": 470, "slab": 470 } }, { "area_fraction": 0.0, "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_In\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.30980214\n_cell_length_b 4.99351333\n_cell_length_c 3.30980214\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In\n_chemical_formula_sum In2\n_cell_volume 54.7028909208\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.000000 0.000000 0.000000 1\n In In2 1 0.500000 0.500000 0.500000 1\n", "surface_energy": 0.3691206452607678, "surface_energy_EV_PER_ANG2": 0.023038699633751217, "tasks": { "OUC": 469, "slab": 469 } } ], "weighted_surface_energy": 0.3139428106778448, "weighted_surface_energy_EV_PER_ANG2": 0.01959476992210177 }, { "e_above_hull": 0.0013691066666666751, "material_id": "mp-867126", "polymorph": 3, "pretty_formula": "Rb", "shape_factor": 5.322203823850975, "spacegroup": { "number": 166, "symbol": "R-3m" }, "surface_anisotropy": 0.020005658357219205, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.73348721\n_cell_length_b 12.67574869\n_cell_length_c 20.38244300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.25206578\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb12\n_cell_volume 2196.321666\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.500000 0.000000 0.125000 1\n Rb Rb2 1 0.000000 0.000000 0.000000 1\n Rb Rb3 1 0.222159 0.666605 0.000000 1\n Rb Rb4 1 0.722159 0.666605 0.125000 1\n Rb Rb5 1 0.777841 0.333395 0.000000 1\n Rb Rb6 1 0.277841 0.333395 0.125000 1\n Rb Rb7 1 0.500000 0.000000 0.375000 1\n Rb Rb8 1 0.000000 0.000000 0.250000 1\n Rb Rb9 1 0.222159 0.666605 0.250000 1\n Rb Rb10 1 0.722159 0.666605 0.375000 1\n Rb Rb11 1 0.777841 0.333395 0.250000 1\n Rb Rb12 1 0.277841 0.333395 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.73348721\n_cell_length_b 12.67574869\n_cell_length_c 20.38244300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.25206578\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb12\n_cell_volume 2196.321666\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.500000 0.000000 0.125066 1\n Rb Rb2 1 0.000000 0.000000 0.005143 1\n Rb Rb3 1 0.227603 0.664871 0.005626 1\n Rb Rb4 1 0.728082 0.666182 0.125170 1\n Rb Rb5 1 0.772397 0.335129 0.005626 1\n Rb Rb6 1 0.271918 0.333818 0.125170 1\n Rb Rb7 1 0.500000 0.000000 0.369857 1\n Rb Rb8 1 0.000000 0.000000 0.249934 1\n Rb Rb9 1 0.228082 0.666182 0.249830 1\n Rb Rb10 1 0.727603 0.664871 0.369374 1\n Rb Rb11 1 0.771918 0.333818 0.249830 1\n Rb Rb12 1 0.272397 0.335129 0.369374 1\n", "surface_energy": 0.09688436282945966, "surface_energy_EV_PER_ANG2": 0.006047046577030166, "tasks": { "OUC": 868, "slab": 1062 } }, { "area_fraction": 0.114094355243529, "initial_structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 36.76435807\n_cell_length_b 13.35787303\n_cell_length_c 20.45193997\n_cell_angle_alpha 79.69053986\n_cell_angle_beta 89.93801284\n_cell_angle_gamma 90.03884040\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb54\n_cell_volume 9881.65533836\n_cell_formula_units_Z 54\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.000000 0.666667 0.166667 1\n Rb Rb2 1 0.000000 0.333333 0.083333 1\n Rb Rb3 1 0.000000 0.000000 0.000000 1\n Rb Rb4 1 0.111127 0.555519 0.055565 1\n Rb Rb5 1 0.111127 0.222185 0.222232 1\n Rb Rb6 1 0.111127 0.888852 0.138898 1\n Rb Rb7 1 0.888873 0.777815 0.027768 1\n Rb Rb8 1 0.888873 0.444481 0.194435 1\n Rb Rb9 1 0.888873 0.111148 0.111102 1\n Rb Rb10 1 0.666668 0.777778 0.027778 1\n Rb Rb11 1 0.666668 0.444444 0.194445 1\n Rb Rb12 1 0.666668 0.111111 0.111111 1\n Rb Rb13 1 0.777796 0.666630 0.166676 1\n Rb Rb14 1 0.777796 0.333297 0.083343 1\n Rb Rb15 1 0.777796 0.999963 0.000010 1\n Rb Rb16 1 0.555539 0.555593 0.055546 1\n Rb Rb17 1 0.555539 0.222259 0.222213 1\n Rb Rb18 1 0.555539 0.888926 0.138879 1\n Rb Rb19 1 0.333332 0.555556 0.055555 1\n Rb Rb20 1 0.333332 0.222222 0.222222 1\n Rb Rb21 1 0.333332 0.888889 0.138889 1\n Rb Rb22 1 0.444461 0.777741 0.027787 1\n Rb Rb23 1 0.444461 0.444407 0.194454 1\n Rb Rb24 1 0.444460 0.111074 0.111121 1\n Rb Rb25 1 0.222204 0.666704 0.166657 1\n Rb Rb26 1 0.222204 0.333370 0.083324 1\n Rb Rb27 1 0.222204 0.000037 0.249990 1\n Rb Rb28 1 0.000000 0.666667 0.416667 1\n Rb Rb29 1 0.000000 0.333333 0.333333 1\n Rb Rb30 1 0.000000 0.000000 0.250000 1\n Rb Rb31 1 0.111127 0.555519 0.305565 1\n Rb Rb32 1 0.111127 0.222185 0.472232 1\n Rb Rb33 1 0.111127 0.888852 0.388898 1\n Rb Rb34 1 0.888873 0.777815 0.277768 1\n Rb Rb35 1 0.888873 0.444481 0.444435 1\n Rb Rb36 1 0.888873 0.111148 0.361102 1\n Rb Rb37 1 0.666668 0.777778 0.277778 1\n Rb Rb38 1 0.666668 0.444444 0.444445 1\n Rb Rb39 1 0.666668 0.111111 0.361111 1\n Rb Rb40 1 0.777796 0.666630 0.416676 1\n Rb Rb41 1 0.777796 0.333297 0.333343 1\n Rb Rb42 1 0.777796 0.999963 0.250010 1\n Rb Rb43 1 0.555539 0.555593 0.305546 1\n Rb Rb44 1 0.555539 0.222259 0.472213 1\n Rb Rb45 1 0.555539 0.888926 0.388879 1\n Rb Rb46 1 0.333332 0.555556 0.305555 1\n Rb Rb47 1 0.333332 0.222222 0.472222 1\n Rb Rb48 1 0.333332 0.888889 0.388889 1\n Rb Rb49 1 0.444461 0.777741 0.277787 1\n Rb Rb50 1 0.444461 0.444407 0.444454 1\n Rb Rb51 1 0.444460 0.111074 0.361121 1\n Rb Rb52 1 0.222204 0.666704 0.416657 1\n Rb Rb53 1 0.222204 0.333370 0.333324 1\n Rb Rb54 1 0.222204 0.000037 0.499990 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 36.76435807\n_cell_length_b 13.35787303\n_cell_length_c 20.45193997\n_cell_angle_alpha 79.69053986\n_cell_angle_beta 89.93801284\n_cell_angle_gamma 90.03884040\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb54\n_cell_volume 9881.65533836\n_cell_formula_units_Z 54\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.000667 0.664167 0.167238 1\n Rb Rb2 1 0.999970 0.329279 0.087902 1\n Rb Rb3 1 0.001391 0.990992 0.014345 1\n Rb Rb4 1 0.111024 0.557530 0.062776 1\n Rb Rb5 1 0.110580 0.224673 0.216961 1\n Rb Rb6 1 0.113648 0.898103 0.137758 1\n Rb Rb7 1 0.888715 0.769568 0.037887 1\n Rb Rb8 1 0.888946 0.437617 0.197551 1\n Rb Rb9 1 0.889298 0.108920 0.110605 1\n Rb Rb10 1 0.667193 0.770300 0.036541 1\n Rb Rb11 1 0.666630 0.440529 0.196599 1\n Rb Rb12 1 0.665708 0.113832 0.111346 1\n Rb Rb13 1 0.778029 0.667540 0.167378 1\n Rb Rb14 1 0.777370 0.338320 0.086179 1\n Rb Rb15 1 0.777855 0.998297 0.008468 1\n Rb Rb16 1 0.555180 0.546802 0.065147 1\n Rb Rb17 1 0.555682 0.214647 0.225103 1\n Rb Rb18 1 0.555581 0.887603 0.138898 1\n Rb Rb19 1 0.333911 0.548879 0.064320 1\n Rb Rb20 1 0.333693 0.218389 0.223456 1\n Rb Rb21 1 0.332260 0.894624 0.135887 1\n Rb Rb22 1 0.444565 0.774977 0.036007 1\n Rb Rb23 1 0.444794 0.444518 0.194481 1\n Rb Rb24 1 0.444306 0.115538 0.113356 1\n Rb Rb25 1 0.222660 0.666943 0.165060 1\n Rb Rb26 1 0.221917 0.325526 0.094353 1\n Rb Rb27 1 0.222482 0.993246 0.252249 1\n Rb Rb28 1 0.999636 0.669543 0.407407 1\n Rb Rb29 1 0.999774 0.328649 0.335225 1\n Rb Rb30 1 0.000619 0.000218 0.254901 1\n Rb Rb31 1 0.111258 0.562562 0.302758 1\n Rb Rb32 1 0.111278 0.229976 0.458690 1\n Rb Rb33 1 0.110226 0.894661 0.387328 1\n Rb Rb34 1 0.888985 0.778509 0.276804 1\n Rb Rb35 1 0.887910 0.447813 0.436112 1\n Rb Rb36 1 0.888619 0.105866 0.357982 1\n Rb Rb37 1 0.666330 0.781589 0.275977 1\n Rb Rb38 1 0.665659 0.450407 0.435752 1\n Rb Rb39 1 0.667852 0.106280 0.363907 1\n Rb Rb40 1 0.777647 0.676114 0.405740 1\n Rb Rb41 1 0.777222 0.332284 0.335118 1\n Rb Rb42 1 0.777656 0.007578 0.248194 1\n Rb Rb43 1 0.555474 0.555249 0.305114 1\n Rb Rb44 1 0.555643 0.223458 0.464563 1\n Rb Rb45 1 0.556018 0.884314 0.387246 1\n Rb Rb46 1 0.333276 0.559153 0.303194 1\n Rb Rb47 1 0.332254 0.228298 0.463350 1\n Rb Rb48 1 0.333870 0.887530 0.388064 1\n Rb Rb49 1 0.444350 0.785738 0.274870 1\n Rb Rb50 1 0.445102 0.453141 0.434001 1\n Rb Rb51 1 0.444415 0.113275 0.361025 1\n Rb Rb52 1 0.221925 0.662225 0.413636 1\n Rb Rb53 1 0.221979 0.331905 0.332502 1\n Rb Rb54 1 0.220966 0.002309 0.492691 1\n", "surface_energy": 0.09241776406764303, "surface_energy_EV_PER_ANG2": 0.005768263397115424, "tasks": { "OUC": 890, "slab": 1121 } }, { "area_fraction": 0.015750841264354765, "initial_structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08501547\n_cell_length_b 74.40748599\n_cell_length_c 34.94470619\n_cell_angle_alpha 93.40872241\n_cell_angle_beta 90.00000988\n_cell_angle_gamma 88.04181805\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb72\n_cell_volume 13190.6645277\n_cell_formula_units_Z 72\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.000000 0.000000 0.000000 1\n Rb Rb2 1 0.750000 0.500000 0.062500 1\n Rb Rb3 1 0.500000 0.000000 0.125000 1\n Rb Rb4 1 0.250000 0.500000 0.187500 1\n Rb Rb5 1 0.277782 0.444435 0.097228 1\n Rb Rb6 1 0.027782 0.944435 0.159728 1\n Rb Rb7 1 0.777782 0.444435 0.222228 1\n Rb Rb8 1 0.527782 0.944435 0.034728 1\n Rb Rb9 1 0.972218 0.055565 0.090272 1\n Rb Rb10 1 0.722218 0.555565 0.152772 1\n Rb Rb11 1 0.472218 0.055565 0.215272 1\n Rb Rb12 1 0.222218 0.555565 0.027772 1\n Rb Rb13 1 0.916667 0.166667 0.104167 1\n Rb Rb14 1 0.666667 0.666667 0.166667 1\n Rb Rb15 1 0.416667 0.166667 0.229167 1\n Rb Rb16 1 0.166667 0.666667 0.041667 1\n Rb Rb17 1 0.944449 0.111101 0.013895 1\n Rb Rb18 1 0.694449 0.611101 0.076395 1\n Rb Rb19 1 0.444449 0.111101 0.138895 1\n Rb Rb20 1 0.194449 0.611101 0.201395 1\n Rb Rb21 1 0.388884 0.222232 0.069438 1\n Rb Rb22 1 0.138884 0.722232 0.131938 1\n Rb Rb23 1 0.888884 0.222232 0.194438 1\n Rb Rb24 1 0.638884 0.722232 0.006938 1\n Rb Rb25 1 0.333333 0.333333 0.083333 1\n Rb Rb26 1 0.083333 0.833333 0.145833 1\n Rb Rb27 1 0.833333 0.333333 0.208333 1\n Rb Rb28 1 0.583333 0.833333 0.020833 1\n Rb Rb29 1 0.861116 0.277768 0.118062 1\n Rb Rb30 1 0.611116 0.777768 0.180562 1\n Rb Rb31 1 0.361116 0.277768 0.243062 1\n Rb Rb32 1 0.111116 0.777768 0.055562 1\n Rb Rb33 1 0.805551 0.388899 0.048605 1\n Rb Rb34 1 0.555551 0.888899 0.111105 1\n Rb Rb35 1 0.305551 0.388899 0.173605 1\n Rb Rb36 1 0.055551 0.888899 0.236105 1\n Rb Rb37 1 0.000000 0.000000 0.250000 1\n Rb Rb38 1 0.750000 0.500000 0.312500 1\n Rb Rb39 1 0.500000 0.000000 0.375000 1\n Rb Rb40 1 0.250000 0.500000 0.437500 1\n Rb Rb41 1 0.277782 0.444435 0.347228 1\n Rb Rb42 1 0.027782 0.944435 0.409728 1\n Rb Rb43 1 0.777782 0.444435 0.472228 1\n Rb Rb44 1 0.527782 0.944435 0.284728 1\n Rb Rb45 1 0.972218 0.055565 0.340272 1\n Rb Rb46 1 0.722218 0.555565 0.402772 1\n Rb Rb47 1 0.472218 0.055565 0.465272 1\n Rb Rb48 1 0.222218 0.555565 0.277772 1\n Rb Rb49 1 0.916667 0.166667 0.354167 1\n Rb Rb50 1 0.666667 0.666667 0.416667 1\n Rb Rb51 1 0.416667 0.166667 0.479167 1\n Rb Rb52 1 0.166667 0.666667 0.291667 1\n Rb Rb53 1 0.944449 0.111101 0.263895 1\n Rb Rb54 1 0.694449 0.611101 0.326395 1\n Rb Rb55 1 0.444449 0.111101 0.388895 1\n Rb Rb56 1 0.194449 0.611101 0.451395 1\n Rb Rb57 1 0.388884 0.222232 0.319438 1\n Rb Rb58 1 0.138884 0.722232 0.381938 1\n Rb Rb59 1 0.888884 0.222232 0.444438 1\n Rb Rb60 1 0.638884 0.722232 0.256938 1\n Rb Rb61 1 0.333333 0.333333 0.333333 1\n Rb Rb62 1 0.083333 0.833333 0.395833 1\n Rb Rb63 1 0.833333 0.333333 0.458333 1\n Rb Rb64 1 0.583333 0.833333 0.270833 1\n Rb Rb65 1 0.861116 0.277768 0.368062 1\n Rb Rb66 1 0.611116 0.777768 0.430562 1\n Rb Rb67 1 0.361116 0.277768 0.493062 1\n Rb Rb68 1 0.111116 0.777768 0.305562 1\n Rb Rb69 1 0.805551 0.388899 0.298605 1\n Rb Rb70 1 0.555551 0.888899 0.361105 1\n Rb Rb71 1 0.305551 0.388899 0.423605 1\n Rb Rb72 1 0.055551 0.888899 0.486105 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08501547\n_cell_length_b 74.40748599\n_cell_length_c 34.94470619\n_cell_angle_alpha 93.40872241\n_cell_angle_beta 90.00000988\n_cell_angle_gamma 88.04181805\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb72\n_cell_volume 13190.6645277\n_cell_formula_units_Z 72\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.000018 0.999964 0.003748 1\n Rb Rb2 1 0.749984 0.500031 0.061997 1\n Rb Rb3 1 0.499999 0.000001 0.126455 1\n Rb Rb4 1 0.249987 0.500027 0.186819 1\n Rb Rb5 1 0.277715 0.444570 0.095831 1\n Rb Rb6 1 0.027777 0.944444 0.160111 1\n Rb Rb7 1 0.777829 0.444340 0.221594 1\n Rb Rb8 1 0.527727 0.944546 0.035477 1\n Rb Rb9 1 0.972356 0.055290 0.086155 1\n Rb Rb10 1 0.722166 0.555669 0.153380 1\n Rb Rb11 1 0.472313 0.055376 0.212950 1\n Rb Rb12 1 0.222230 0.555540 0.030443 1\n Rb Rb13 1 0.916638 0.166726 0.101464 1\n Rb Rb14 1 0.666703 0.666595 0.166304 1\n Rb Rb15 1 0.416434 0.167134 0.227818 1\n Rb Rb16 1 0.166669 0.666663 0.041646 1\n Rb Rb17 1 0.944549 0.110900 0.019572 1\n Rb Rb18 1 0.694392 0.611215 0.074676 1\n Rb Rb19 1 0.444486 0.111028 0.141599 1\n Rb Rb20 1 0.194486 0.611027 0.200740 1\n Rb Rb21 1 0.388887 0.222226 0.071025 1\n Rb Rb22 1 0.138851 0.722297 0.132342 1\n Rb Rb23 1 0.888917 0.222167 0.194487 1\n Rb Rb24 1 0.638830 0.722341 0.009836 1\n Rb Rb25 1 0.333331 0.333337 0.082809 1\n Rb Rb26 1 0.083418 0.833162 0.147294 1\n Rb Rb27 1 0.833300 0.333399 0.207633 1\n Rb Rb28 1 0.583103 0.833793 0.024514 1\n Rb Rb29 1 0.861081 0.277838 0.116696 1\n Rb Rb30 1 0.611270 0.777459 0.179429 1\n Rb Rb31 1 0.361181 0.277639 0.242567 1\n Rb Rb32 1 0.111008 0.777984 0.053581 1\n Rb Rb33 1 0.805532 0.388938 0.051190 1\n Rb Rb34 1 0.555394 0.889214 0.107258 1\n Rb Rb35 1 0.305530 0.388942 0.174141 1\n Rb Rb36 1 0.055495 0.889010 0.234464 1\n Rb Rb37 1 0.000071 0.999859 0.251056 1\n Rb Rb38 1 0.750025 0.499949 0.313212 1\n Rb Rb39 1 0.500142 0.999716 0.377443 1\n Rb Rb40 1 0.249991 0.500019 0.437891 1\n Rb Rb41 1 0.277828 0.444342 0.346660 1\n Rb Rb42 1 0.027878 0.944242 0.411092 1\n Rb Rb43 1 0.777753 0.444493 0.469594 1\n Rb Rb44 1 0.527636 0.944727 0.286004 1\n Rb Rb45 1 0.972095 0.055811 0.337327 1\n Rb Rb46 1 0.722268 0.555465 0.404241 1\n Rb Rb47 1 0.472108 0.055785 0.459495 1\n Rb Rb48 1 0.222188 0.555625 0.278454 1\n Rb Rb49 1 0.916552 0.166897 0.352815 1\n Rb Rb50 1 0.666671 0.666659 0.417257 1\n Rb Rb51 1 0.416901 0.166199 0.475300 1\n Rb Rb52 1 0.166687 0.666627 0.292361 1\n Rb Rb53 1 0.944283 0.111432 0.266162 1\n Rb Rb54 1 0.694472 0.611054 0.325817 1\n Rb Rb55 1 0.444337 0.111324 0.393092 1\n Rb Rb56 1 0.194441 0.611118 0.448733 1\n Rb Rb57 1 0.388739 0.222522 0.320560 1\n Rb Rb58 1 0.138939 0.722121 0.383217 1\n Rb Rb59 1 0.888963 0.222073 0.446502 1\n Rb Rb60 1 0.638814 0.722372 0.257329 1\n Rb Rb61 1 0.333329 0.333341 0.333703 1\n Rb Rb62 1 0.083367 0.833265 0.398652 1\n Rb Rb63 1 0.833323 0.333353 0.458637 1\n Rb Rb64 1 0.583478 0.833043 0.272662 1\n Rb Rb65 1 0.861140 0.277720 0.367769 1\n Rb Rb66 1 0.611095 0.777811 0.428782 1\n Rb Rb67 1 0.361164 0.277672 0.490518 1\n Rb Rb68 1 0.111092 0.777816 0.305567 1\n Rb Rb69 1 0.805523 0.388955 0.299233 1\n Rb Rb70 1 0.555556 0.888888 0.358679 1\n Rb Rb71 1 0.305631 0.388740 0.425177 1\n Rb Rb72 1 0.055935 0.888132 0.480961 1\n", "surface_energy": 0.09066771998667511, "surface_energy_EV_PER_ANG2": 0.005659034231949762, "tasks": { "OUC": 940, "slab": 1214 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.11376217\n_cell_length_b 36.39508500\n_cell_length_c 30.68256800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000112\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb27\n_cell_volume 4945.44761858\n_cell_formula_units_Z 27\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.000000 0.000000 0.000000 1\n Rb Rb2 1 0.333334 0.888869 0.055556 1\n Rb Rb3 1 0.666666 0.111131 0.111111 1\n Rb Rb4 1 0.666666 0.333333 0.111111 1\n Rb Rb5 1 0.000000 0.222203 0.000000 1\n Rb Rb6 1 0.333334 0.444464 0.055556 1\n Rb Rb7 1 0.333334 0.666667 0.055556 1\n Rb Rb8 1 0.666666 0.555536 0.111111 1\n Rb Rb9 1 0.000000 0.777797 0.000000 1\n Rb Rb10 1 0.000000 0.000000 0.166667 1\n Rb Rb11 1 0.333334 0.888869 0.222222 1\n Rb Rb12 1 0.666666 0.111131 0.277778 1\n Rb Rb13 1 0.666666 0.333333 0.277778 1\n Rb Rb14 1 0.000000 0.222203 0.166667 1\n Rb Rb15 1 0.333334 0.444464 0.222222 1\n Rb Rb16 1 0.333334 0.666667 0.222222 1\n Rb Rb17 1 0.666666 0.555536 0.277778 1\n Rb Rb18 1 0.000000 0.777797 0.166667 1\n Rb Rb19 1 0.000000 0.000000 0.333333 1\n Rb Rb20 1 0.333334 0.888869 0.388889 1\n Rb Rb21 1 0.666666 0.111131 0.444444 1\n Rb Rb22 1 0.666666 0.333333 0.444444 1\n Rb Rb23 1 0.000000 0.222203 0.333333 1\n Rb Rb24 1 0.333334 0.444464 0.388889 1\n Rb Rb25 1 0.333334 0.666667 0.388889 1\n Rb Rb26 1 0.666666 0.555536 0.444444 1\n Rb Rb27 1 0.000000 0.777797 0.333333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.11376217\n_cell_length_b 36.39508500\n_cell_length_c 30.68256800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000112\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb27\n_cell_volume 4945.44761858\n_cell_formula_units_Z 27\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.980392 0.001962 0.006536 1\n Rb Rb2 1 0.333508 0.889773 0.055498 1\n Rb Rb3 1 0.680274 0.110748 0.106575 1\n Rb Rb4 1 0.670122 0.333000 0.109959 1\n Rb Rb5 1 0.967637 0.220876 0.010788 1\n Rb Rb6 1 0.318030 0.444093 0.060657 1\n Rb Rb7 1 0.328477 0.665659 0.057175 1\n Rb Rb8 1 0.661283 0.555469 0.112905 1\n Rb Rb9 1 0.983449 0.778365 0.005517 1\n Rb Rb10 1 0.991955 0.998938 0.169349 1\n Rb Rb11 1 0.334437 0.888237 0.221854 1\n Rb Rb12 1 0.684618 0.111003 0.271794 1\n Rb Rb13 1 0.674711 0.334395 0.275096 1\n Rb Rb14 1 0.982048 0.222331 0.172651 1\n Rb Rb15 1 0.332231 0.445096 0.222590 1\n Rb Rb16 1 0.333334 0.666667 0.222222 1\n Rb Rb17 1 0.666980 0.555702 0.277673 1\n Rb Rb18 1 0.999686 0.777631 0.166772 1\n Rb Rb19 1 0.996544 0.000333 0.334485 1\n Rb Rb20 1 0.348638 0.889240 0.383788 1\n Rb Rb21 1 0.699029 0.112458 0.433656 1\n Rb Rb22 1 0.686274 0.331371 0.437908 1\n Rb Rb23 1 0.986392 0.222586 0.337869 1\n Rb Rb24 1 0.333160 0.443560 0.388947 1\n Rb Rb25 1 0.338191 0.667675 0.387270 1\n Rb Rb26 1 0.683217 0.554968 0.438927 1\n Rb Rb27 1 0.005383 0.777864 0.331539 1\n", "surface_energy": 0.09245253509455283, "surface_energy_EV_PER_ANG2": 0.005770433634015519, "tasks": { "OUC": 866, "slab": 1090 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.30914141\n_cell_length_b 20.40939500\n_cell_length_c 37.43551033\n_cell_angle_alpha 93.90765027\n_cell_angle_beta 97.35539717\n_cell_angle_gamma 78.94881552\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb54\n_cell_volume 9888.03725772\n_cell_formula_units_Z 54\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.999999 0.750000 0.000000 1\n Rb Rb2 1 0.666666 0.916667 0.000000 1\n Rb Rb3 1 0.333333 0.833333 0.000000 1\n Rb Rb4 1 0.592580 0.814818 0.111128 1\n Rb Rb5 1 0.259246 0.981485 0.111128 1\n Rb Rb6 1 0.925913 0.898152 0.111128 1\n Rb Rb7 1 0.074088 0.851848 0.888873 1\n Rb Rb8 1 0.740755 0.768515 0.888872 1\n Rb Rb9 1 0.407421 0.935182 0.888872 1\n Rb Rb10 1 0.000000 0.833333 0.666666 1\n Rb Rb11 1 0.666667 0.000000 0.666666 1\n Rb Rb12 1 0.333334 0.916667 0.666666 1\n Rb Rb13 1 0.925913 0.981485 0.777796 1\n Rb Rb14 1 0.592579 0.898152 0.777796 1\n Rb Rb15 1 0.259246 0.814819 0.777795 1\n Rb Rb16 1 0.740753 0.851848 0.555538 1\n Rb Rb17 1 0.407420 0.768515 0.555538 1\n Rb Rb18 1 0.074087 0.935181 0.555538 1\n Rb Rb19 1 0.666667 0.833333 0.333334 1\n Rb Rb20 1 0.333334 0.750000 0.333334 1\n Rb Rb21 1 0.000000 0.916667 0.333334 1\n Rb Rb22 1 0.925911 0.814819 0.444461 1\n Rb Rb23 1 0.592578 0.981485 0.444461 1\n Rb Rb24 1 0.259245 0.898152 0.444461 1\n Rb Rb25 1 0.740755 0.935181 0.222205 1\n Rb Rb26 1 0.407422 0.851848 0.222205 1\n Rb Rb27 1 0.074088 0.768515 0.222205 1\n Rb Rb28 1 0.999999 0.500000 0.000000 1\n Rb Rb29 1 0.666666 0.666667 0.000000 1\n Rb Rb30 1 0.333333 0.583333 0.000000 1\n Rb Rb31 1 0.592580 0.564818 0.111128 1\n Rb Rb32 1 0.259246 0.731485 0.111128 1\n Rb Rb33 1 0.925913 0.648152 0.111128 1\n Rb Rb34 1 0.074088 0.601848 0.888873 1\n Rb Rb35 1 0.740755 0.518515 0.888872 1\n Rb Rb36 1 0.407421 0.685182 0.888872 1\n Rb Rb37 1 0.000000 0.583333 0.666666 1\n Rb Rb38 1 0.666667 0.750000 0.666666 1\n Rb Rb39 1 0.333334 0.666667 0.666666 1\n Rb Rb40 1 0.925913 0.731485 0.777796 1\n Rb Rb41 1 0.592579 0.648152 0.777796 1\n Rb Rb42 1 0.259246 0.564819 0.777795 1\n Rb Rb43 1 0.740753 0.601848 0.555538 1\n Rb Rb44 1 0.407420 0.518515 0.555538 1\n Rb Rb45 1 0.074087 0.685181 0.555538 1\n Rb Rb46 1 0.666667 0.583333 0.333334 1\n Rb Rb47 1 0.333334 0.500000 0.333334 1\n Rb Rb48 1 0.000000 0.666667 0.333334 1\n Rb Rb49 1 0.925911 0.564819 0.444461 1\n Rb Rb50 1 0.592578 0.731485 0.444461 1\n Rb Rb51 1 0.259245 0.648152 0.444461 1\n Rb Rb52 1 0.740755 0.685181 0.222205 1\n Rb Rb53 1 0.407422 0.601848 0.222205 1\n Rb Rb54 1 0.074088 0.518515 0.222205 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.30914141\n_cell_length_b 20.40939500\n_cell_length_c 37.43551033\n_cell_angle_alpha 93.90765027\n_cell_angle_beta 97.35539717\n_cell_angle_gamma 78.94881552\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb54\n_cell_volume 9888.03725772\n_cell_formula_units_Z 54\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.000161 0.753852 0.000440 1\n Rb Rb2 1 0.665216 0.910846 0.000542 1\n Rb Rb3 1 0.329088 0.832399 0.999617 1\n Rb Rb4 1 0.599532 0.815000 0.111474 1\n Rb Rb5 1 0.267754 0.961797 0.111639 1\n Rb Rb6 1 0.933246 0.898052 0.111226 1\n Rb Rb7 1 0.066378 0.848378 0.888555 1\n Rb Rb8 1 0.737460 0.772850 0.888486 1\n Rb Rb9 1 0.404966 0.927066 0.887077 1\n Rb Rb10 1 0.002929 0.829646 0.665874 1\n Rb Rb11 1 0.670536 0.988195 0.667692 1\n Rb Rb12 1 0.334979 0.914250 0.667884 1\n Rb Rb13 1 0.935016 0.967629 0.775596 1\n Rb Rb14 1 0.596168 0.900184 0.778051 1\n Rb Rb15 1 0.266530 0.813302 0.777731 1\n Rb Rb16 1 0.731796 0.849694 0.556074 1\n Rb Rb17 1 0.402129 0.779235 0.555624 1\n Rb Rb18 1 0.067246 0.926200 0.554801 1\n Rb Rb19 1 0.662507 0.833037 0.331944 1\n Rb Rb20 1 0.333402 0.754162 0.333628 1\n Rb Rb21 1 0.998587 0.911564 0.333699 1\n Rb Rb22 1 0.934040 0.814535 0.444479 1\n Rb Rb23 1 0.601521 0.960286 0.442602 1\n Rb Rb24 1 0.265050 0.896042 0.444029 1\n Rb Rb25 1 0.738036 0.928525 0.220221 1\n Rb Rb26 1 0.397608 0.851087 0.223127 1\n Rb Rb27 1 0.071339 0.772403 0.221997 1\n Rb Rb28 1 0.995063 0.511838 0.999413 1\n Rb Rb29 1 0.664146 0.669556 0.000585 1\n Rb Rb30 1 0.332045 0.585571 0.998715 1\n Rb Rb31 1 0.600337 0.573415 0.111232 1\n Rb Rb32 1 0.265090 0.720581 0.111259 1\n Rb Rb33 1 0.935036 0.650176 0.111506 1\n Rb Rb34 1 0.070832 0.599149 0.888600 1\n Rb Rb35 1 0.731252 0.532671 0.890275 1\n Rb Rb36 1 0.400674 0.686570 0.889000 1\n Rb Rb37 1 0.001980 0.587939 0.666014 1\n Rb Rb38 1 0.666579 0.746034 0.666701 1\n Rb Rb39 1 0.337266 0.667378 0.667580 1\n Rb Rb40 1 0.929745 0.727029 0.777992 1\n Rb Rb41 1 0.600995 0.650268 0.777886 1\n Rb Rb42 1 0.262338 0.572952 0.779533 1\n Rb Rb43 1 0.734108 0.603077 0.556318 1\n Rb Rb44 1 0.397063 0.538575 0.556602 1\n Rb Rb45 1 0.066717 0.685323 0.555611 1\n Rb Rb46 1 0.664945 0.586376 0.331951 1\n Rb Rb47 1 0.328065 0.511849 0.331428 1\n Rb Rb48 1 0.996507 0.670758 0.334381 1\n Rb Rb49 1 0.934028 0.573357 0.445526 1\n Rb Rb50 1 0.598562 0.719955 0.444458 1\n Rb Rb51 1 0.268917 0.649276 0.443949 1\n Rb Rb52 1 0.733403 0.687693 0.222371 1\n Rb Rb53 1 0.405691 0.600529 0.222012 1\n Rb Rb54 1 0.065394 0.531887 0.224993 1\n", "surface_energy": 0.18594122438751864, "surface_energy_EV_PER_ANG2": 0.011605538929337392, "tasks": { "OUC": 1132, "slab": 1238 } }, { "area_fraction": 0.26268372254596606, "initial_structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.11433695\n_cell_length_b 5.11433695\n_cell_length_c 72.80039400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001233\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb9\n_cell_volume 1649.08477788\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.000000 0.000000 0.000000 1\n Rb Rb2 1 0.333333 0.666667 0.444435 1\n Rb Rb3 1 0.666667 0.333333 0.055565 1\n Rb Rb4 1 0.666667 0.333333 0.166667 1\n Rb Rb5 1 0.000000 0.000000 0.111102 1\n Rb Rb6 1 0.333333 0.666667 0.222231 1\n Rb Rb7 1 0.333333 0.666667 0.333333 1\n Rb Rb8 1 0.666667 0.333333 0.277769 1\n Rb Rb9 1 0.000000 0.000000 0.388898 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.11433695\n_cell_length_b 5.11433695\n_cell_length_c 72.80039400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001233\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb9\n_cell_volume 1649.08477788\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.000000 0.000000 0.000000 1\n Rb Rb2 1 0.333333 0.666667 0.444435 1\n Rb Rb3 1 0.666667 0.333333 0.055565 1\n Rb Rb4 1 0.666667 0.333333 0.166667 1\n Rb Rb5 1 0.000000 0.000000 0.111102 1\n Rb Rb6 1 0.333333 0.666667 0.222231 1\n Rb Rb7 1 0.333333 0.666667 0.333333 1\n Rb Rb8 1 0.666667 0.333333 0.277769 1\n Rb Rb9 1 0.000000 0.000000 0.388898 1\n", "surface_energy": 0.08671291292835324, "surface_energy_EV_PER_ANG2": 0.0054121945791263636, "tasks": { "OUC": 867, "slab": 1047 } }, { "area_fraction": 0.6020147765299841, "initial_structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.11724820\n_cell_length_b 38.39335499\n_cell_length_c 34.76491276\n_cell_angle_alpha 102.92675257\n_cell_angle_beta 90.00000233\n_cell_angle_gamma 82.34055354\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb36\n_cell_volume 6594.56538462\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.000000 0.000000 0.000000 1\n Rb Rb2 1 0.500000 0.000000 0.125000 1\n Rb Rb3 1 0.611133 0.888867 0.013893 1\n Rb Rb4 1 0.111133 0.888867 0.138893 1\n Rb Rb5 1 0.888867 0.111133 0.111107 1\n Rb Rb6 1 0.388867 0.111133 0.236107 1\n Rb Rb7 1 0.666667 0.333333 0.166667 1\n Rb Rb8 1 0.166667 0.333333 0.041667 1\n Rb Rb9 1 0.777799 0.222201 0.055560 1\n Rb Rb10 1 0.277799 0.222201 0.180560 1\n Rb Rb11 1 0.055534 0.444466 0.152774 1\n Rb Rb12 1 0.555534 0.444466 0.027774 1\n Rb Rb13 1 0.833333 0.666667 0.208333 1\n Rb Rb14 1 0.333333 0.666667 0.083333 1\n Rb Rb15 1 0.444466 0.555534 0.222226 1\n Rb Rb16 1 0.944466 0.555534 0.097226 1\n Rb Rb17 1 0.222201 0.777799 0.194440 1\n Rb Rb18 1 0.722201 0.777799 0.069440 1\n Rb Rb19 1 0.000000 0.000000 0.250000 1\n Rb Rb20 1 0.500000 0.000000 0.375000 1\n Rb Rb21 1 0.611133 0.888867 0.263893 1\n Rb Rb22 1 0.111133 0.888867 0.388893 1\n Rb Rb23 1 0.888867 0.111133 0.361107 1\n Rb Rb24 1 0.388867 0.111133 0.486107 1\n Rb Rb25 1 0.666667 0.333333 0.416667 1\n Rb Rb26 1 0.166667 0.333333 0.291667 1\n Rb Rb27 1 0.777799 0.222201 0.305560 1\n Rb Rb28 1 0.277799 0.222201 0.430560 1\n Rb Rb29 1 0.055534 0.444466 0.402774 1\n Rb Rb30 1 0.555534 0.444466 0.277774 1\n Rb Rb31 1 0.833333 0.666667 0.458333 1\n Rb Rb32 1 0.333333 0.666667 0.333333 1\n Rb Rb33 1 0.444466 0.555534 0.472226 1\n Rb Rb34 1 0.944466 0.555534 0.347226 1\n Rb Rb35 1 0.222201 0.777799 0.444440 1\n Rb Rb36 1 0.722201 0.777799 0.319440 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.11724820\n_cell_length_b 38.39335499\n_cell_length_c 34.76491276\n_cell_angle_alpha 102.92675257\n_cell_angle_beta 90.00000233\n_cell_angle_gamma 82.34055354\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb36\n_cell_volume 6594.56538462\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.000611 0.999389 0.004296 1\n Rb Rb2 1 0.499062 0.000938 0.127960 1\n Rb Rb3 1 0.610063 0.889937 0.015120 1\n Rb Rb4 1 0.109780 0.890220 0.139450 1\n Rb Rb5 1 0.888419 0.111581 0.108126 1\n Rb Rb6 1 0.388488 0.111512 0.233800 1\n Rb Rb7 1 0.666015 0.333985 0.166261 1\n Rb Rb8 1 0.167358 0.332642 0.041911 1\n Rb Rb9 1 0.778155 0.221845 0.056609 1\n Rb Rb10 1 0.277191 0.222809 0.181417 1\n Rb Rb11 1 0.055416 0.444584 0.154921 1\n Rb Rb12 1 0.555728 0.444272 0.032897 1\n Rb Rb13 1 0.833894 0.666106 0.208336 1\n Rb Rb14 1 0.332621 0.667379 0.084422 1\n Rb Rb15 1 0.445141 0.554859 0.220230 1\n Rb Rb16 1 0.944467 0.555533 0.095350 1\n Rb Rb17 1 0.221697 0.778303 0.194821 1\n Rb Rb18 1 0.720461 0.779539 0.070781 1\n Rb Rb19 1 0.999904 0.000096 0.252030 1\n Rb Rb20 1 0.500800 0.999200 0.377271 1\n Rb Rb21 1 0.610844 0.889156 0.264220 1\n Rb Rb22 1 0.112238 0.887762 0.389107 1\n Rb Rb23 1 0.889108 0.110892 0.357279 1\n Rb Rb24 1 0.389855 0.110145 0.478875 1\n Rb Rb25 1 0.666944 0.333056 0.416654 1\n Rb Rb26 1 0.165744 0.334256 0.292162 1\n Rb Rb27 1 0.777214 0.222786 0.306034 1\n Rb Rb28 1 0.278196 0.221804 0.430377 1\n Rb Rb29 1 0.055566 0.444434 0.404628 1\n Rb Rb30 1 0.555439 0.444561 0.279507 1\n Rb Rb31 1 0.833025 0.666975 0.458685 1\n Rb Rb32 1 0.334798 0.665202 0.333072 1\n Rb Rb33 1 0.443905 0.556095 0.467872 1\n Rb Rb34 1 0.945004 0.554996 0.345043 1\n Rb Rb35 1 0.223834 0.776166 0.441912 1\n Rb Rb36 1 0.723015 0.776985 0.318566 1\n", "surface_energy": 0.08907740490424478, "surface_energy_EV_PER_ANG2": 0.005559774567182832, "tasks": { "OUC": 887, "slab": 1123 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07856672\n_cell_length_b 12.60106601\n_cell_length_c 26.38900427\n_cell_angle_alpha 96.68114083\n_cell_angle_beta 89.99999065\n_cell_angle_gamma 101.62547224\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb9\n_cell_volume 1642.41942433\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.000000 0.000000 0.000000 1\n Rb Rb2 1 0.666698 0.333397 0.962966 1\n Rb Rb3 1 0.833302 0.666603 0.870367 1\n Rb Rb4 1 0.500000 0.000000 0.833333 1\n Rb Rb5 1 0.166698 0.333397 0.796300 1\n Rb Rb6 1 0.333302 0.666603 0.703700 1\n Rb Rb7 1 0.000000 0.000000 0.666667 1\n Rb Rb8 1 0.666698 0.333397 0.629633 1\n Rb Rb9 1 0.833302 0.666603 0.537034 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07856672\n_cell_length_b 12.60106601\n_cell_length_c 26.38900427\n_cell_angle_alpha 96.68114083\n_cell_angle_beta 89.99999065\n_cell_angle_gamma 101.62547224\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb9\n_cell_volume 1642.41942433\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.998992 0.997985 0.992704 1\n Rb Rb2 1 0.667800 0.335601 0.960969 1\n Rb Rb3 1 0.832844 0.665688 0.876039 1\n Rb Rb4 1 0.500164 0.000327 0.830469 1\n Rb Rb5 1 0.165849 0.331698 0.793442 1\n Rb Rb6 1 0.332764 0.665528 0.708979 1\n Rb Rb7 1 0.999851 0.999701 0.663798 1\n Rb Rb8 1 0.665991 0.331983 0.626966 1\n Rb Rb9 1 0.835745 0.671489 0.546633 1\n", "surface_energy": 0.09704917091848922, "surface_energy_EV_PER_ANG2": 0.006057333089337496, "tasks": { "OUC": 865, "slab": 1061 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.73608512\n_cell_length_b 74.36780842\n_cell_length_c 20.33859634\n_cell_angle_alpha 91.72056372\n_cell_angle_beta 90.05748513\n_cell_angle_gamma 86.63646593\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb72\n_cell_volume 13184.937389\n_cell_formula_units_Z 72\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.750000 0.500000 0.062500 1\n Rb Rb2 1 0.000000 0.000000 0.000000 1\n Rb Rb3 1 0.500000 0.000000 0.125000 1\n Rb Rb4 1 0.250000 0.500000 0.187500 1\n Rb Rb5 1 0.694475 0.944435 0.243056 1\n Rb Rb6 1 0.944476 0.444435 0.180556 1\n Rb Rb7 1 0.444475 0.444435 0.055556 1\n Rb Rb8 1 0.194475 0.944435 0.118056 1\n Rb Rb9 1 0.555524 0.555565 0.194444 1\n Rb Rb10 1 0.805525 0.055565 0.131944 1\n Rb Rb11 1 0.305525 0.055565 0.006944 1\n Rb Rb12 1 0.055525 0.555565 0.069444 1\n Rb Rb13 1 0.500000 0.666667 0.208333 1\n Rb Rb14 1 0.750000 0.166667 0.145833 1\n Rb Rb15 1 0.250000 0.166667 0.020833 1\n Rb Rb16 1 0.000000 0.666667 0.083333 1\n Rb Rb17 1 0.694475 0.611101 0.076390 1\n Rb Rb18 1 0.944475 0.111101 0.013890 1\n Rb Rb19 1 0.444475 0.111101 0.138890 1\n Rb Rb20 1 0.194475 0.611101 0.201390 1\n Rb Rb21 1 0.805525 0.722232 0.215277 1\n Rb Rb22 1 0.055525 0.222232 0.152777 1\n Rb Rb23 1 0.555524 0.222232 0.027777 1\n Rb Rb24 1 0.305525 0.722232 0.090277 1\n Rb Rb25 1 0.750000 0.833333 0.229167 1\n Rb Rb26 1 0.000000 0.333333 0.166667 1\n Rb Rb27 1 0.500000 0.333333 0.041667 1\n Rb Rb28 1 0.250000 0.833333 0.104167 1\n Rb Rb29 1 0.444475 0.777768 0.222223 1\n Rb Rb30 1 0.694475 0.277768 0.159723 1\n Rb Rb31 1 0.194476 0.277768 0.034723 1\n Rb Rb32 1 0.944475 0.777768 0.097223 1\n Rb Rb33 1 0.555525 0.888899 0.111111 1\n Rb Rb34 1 0.805524 0.388899 0.048610 1\n Rb Rb35 1 0.305525 0.388899 0.173611 1\n Rb Rb36 1 0.055525 0.888899 0.236111 1\n Rb Rb37 1 0.750000 0.500000 0.312500 1\n Rb Rb38 1 0.000000 0.000000 0.250000 1\n Rb Rb39 1 0.500000 0.000000 0.375000 1\n Rb Rb40 1 0.250000 0.500000 0.437500 1\n Rb Rb41 1 0.694475 0.944435 0.493056 1\n Rb Rb42 1 0.944476 0.444435 0.430556 1\n Rb Rb43 1 0.444475 0.444435 0.305556 1\n Rb Rb44 1 0.194475 0.944435 0.368056 1\n Rb Rb45 1 0.555524 0.555565 0.444444 1\n Rb Rb46 1 0.805525 0.055565 0.381944 1\n Rb Rb47 1 0.305525 0.055565 0.256944 1\n Rb Rb48 1 0.055525 0.555565 0.319444 1\n Rb Rb49 1 0.500000 0.666667 0.458333 1\n Rb Rb50 1 0.750000 0.166667 0.395833 1\n Rb Rb51 1 0.250000 0.166667 0.270833 1\n Rb Rb52 1 0.000000 0.666667 0.333333 1\n Rb Rb53 1 0.694475 0.611101 0.326390 1\n Rb Rb54 1 0.944475 0.111101 0.263890 1\n Rb Rb55 1 0.444475 0.111101 0.388890 1\n Rb Rb56 1 0.194475 0.611101 0.451390 1\n Rb Rb57 1 0.805525 0.722232 0.465277 1\n Rb Rb58 1 0.055525 0.222232 0.402777 1\n Rb Rb59 1 0.555524 0.222232 0.277777 1\n Rb Rb60 1 0.305525 0.722232 0.340277 1\n Rb Rb61 1 0.750000 0.833333 0.479167 1\n Rb Rb62 1 0.000000 0.333333 0.416667 1\n Rb Rb63 1 0.500000 0.333333 0.291667 1\n Rb Rb64 1 0.250000 0.833333 0.354167 1\n Rb Rb65 1 0.444475 0.777768 0.472223 1\n Rb Rb66 1 0.694475 0.277768 0.409723 1\n Rb Rb67 1 0.194476 0.277768 0.284723 1\n Rb Rb68 1 0.944475 0.777768 0.347223 1\n Rb Rb69 1 0.555525 0.888899 0.361111 1\n Rb Rb70 1 0.805524 0.388899 0.298610 1\n Rb Rb71 1 0.305525 0.388899 0.423611 1\n Rb Rb72 1 0.055525 0.888899 0.486111 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.73608512\n_cell_length_b 74.36780842\n_cell_length_c 20.33859634\n_cell_angle_alpha 91.72056372\n_cell_angle_beta 90.05748513\n_cell_angle_gamma 86.63646593\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb72\n_cell_volume 13184.937389\n_cell_formula_units_Z 72\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.749471 0.500088 0.068466 1\n Rb Rb2 1 0.994747 0.001610 0.011271 1\n Rb Rb3 1 0.499670 0.999087 0.122989 1\n Rb Rb4 1 0.249688 0.500022 0.186712 1\n Rb Rb5 1 0.685953 0.944544 0.238986 1\n Rb Rb6 1 0.936819 0.444482 0.179792 1\n Rb Rb7 1 0.435553 0.444324 0.061833 1\n Rb Rb8 1 0.183657 0.944630 0.121423 1\n Rb Rb9 1 0.563348 0.555590 0.193787 1\n Rb Rb10 1 0.810656 0.055843 0.132146 1\n Rb Rb11 1 0.314232 0.055637 0.013914 1\n Rb Rb12 1 0.063246 0.555858 0.075896 1\n Rb Rb13 1 0.499811 0.666686 0.207455 1\n Rb Rb14 1 0.748967 0.166813 0.144789 1\n Rb Rb15 1 0.249122 0.166880 0.025858 1\n Rb Rb16 1 0.999278 0.666784 0.089051 1\n Rb Rb17 1 0.686206 0.610944 0.082920 1\n Rb Rb18 1 0.936957 0.111204 0.021983 1\n Rb Rb19 1 0.437191 0.111023 0.138199 1\n Rb Rb20 1 0.186834 0.611115 0.200519 1\n Rb Rb21 1 0.813085 0.722201 0.214801 1\n Rb Rb22 1 0.063086 0.222208 0.152063 1\n Rb Rb23 1 0.563136 0.222444 0.034159 1\n Rb Rb24 1 0.313682 0.722407 0.096888 1\n Rb Rb25 1 0.750785 0.833046 0.227861 1\n Rb Rb26 1 0.999614 0.333335 0.165975 1\n Rb Rb27 1 0.499245 0.333436 0.047713 1\n Rb Rb28 1 0.250568 0.833402 0.109650 1\n Rb Rb29 1 0.436471 0.777790 0.221833 1\n Rb Rb30 1 0.686845 0.277758 0.158949 1\n Rb Rb31 1 0.186170 0.277639 0.041219 1\n Rb Rb32 1 0.936247 0.777595 0.104152 1\n Rb Rb33 1 0.565259 0.888794 0.120015 1\n Rb Rb34 1 0.813320 0.389260 0.054978 1\n Rb Rb35 1 0.313060 0.388902 0.172736 1\n Rb Rb36 1 0.064218 0.889092 0.235883 1\n Rb Rb37 1 0.750385 0.499967 0.313376 1\n Rb Rb38 1 0.999473 0.000036 0.254488 1\n Rb Rb39 1 0.499119 0.999871 0.371609 1\n Rb Rb40 1 0.250852 0.499934 0.431772 1\n Rb Rb41 1 0.692397 0.943211 0.481805 1\n Rb Rb42 1 0.936677 0.444127 0.423963 1\n Rb Rb43 1 0.436731 0.444412 0.306280 1\n Rb Rb44 1 0.188437 0.945221 0.369051 1\n Rb Rb45 1 0.563917 0.555657 0.437977 1\n Rb Rb46 1 0.814993 0.055811 0.375142 1\n Rb Rb47 1 0.314133 0.055200 0.256946 1\n Rb Rb48 1 0.063136 0.555551 0.320172 1\n Rb Rb49 1 0.500539 0.666556 0.452257 1\n Rb Rb50 1 0.750356 0.166693 0.389293 1\n Rb Rb51 1 0.250586 0.166639 0.271196 1\n Rb Rb52 1 0.000183 0.666652 0.334026 1\n Rb Rb53 1 0.686856 0.611104 0.327130 1\n Rb Rb54 1 0.936638 0.111181 0.265103 1\n Rb Rb55 1 0.435358 0.110585 0.382522 1\n Rb Rb56 1 0.186864 0.610815 0.444820 1\n Rb Rb57 1 0.813656 0.722467 0.458812 1\n Rb Rb58 1 0.064409 0.222487 0.396358 1\n Rb Rb59 1 0.563238 0.222203 0.278370 1\n Rb Rb60 1 0.313385 0.722249 0.341052 1\n Rb Rb61 1 0.748623 0.833026 0.471822 1\n Rb Rb62 1 0.000656 0.333295 0.410937 1\n Rb Rb63 1 0.500279 0.333318 0.292512 1\n Rb Rb64 1 0.249225 0.833308 0.354464 1\n Rb Rb65 1 0.436899 0.777402 0.466321 1\n Rb Rb66 1 0.686707 0.277425 0.403309 1\n Rb Rb67 1 0.187052 0.277768 0.285545 1\n Rb Rb68 1 0.937529 0.777753 0.348278 1\n Rb Rb69 1 0.562039 0.888584 0.361857 1\n Rb Rb70 1 0.813167 0.388849 0.299279 1\n Rb Rb71 1 0.314031 0.388973 0.417043 1\n Rb Rb72 1 0.065275 0.889200 0.478255 1\n", "surface_energy": 0.09646988060740028, "surface_energy_EV_PER_ANG2": 0.006021176630333444, "tasks": { "OUC": 916, "slab": 1204 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.37367750\n_cell_length_b 37.26764309\n_cell_length_c 30.60573100\n_cell_angle_alpha 93.92420521\n_cell_angle_beta 79.00585247\n_cell_angle_gamma 83.93865094\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb81\n_cell_volume 14828.960439\n_cell_formula_units_Z 81\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.000000 0.000000 0.000000 1\n Rb Rb2 1 0.333333 0.000000 0.055556 1\n Rb Rb3 1 0.666667 0.000000 0.111111 1\n Rb Rb4 1 0.814837 0.888869 0.006169 1\n Rb Rb5 1 0.148170 0.888869 0.061725 1\n Rb Rb6 1 0.481504 0.888869 0.117280 1\n Rb Rb7 1 0.851830 0.111131 0.104942 1\n Rb Rb8 1 0.185163 0.111131 0.160497 1\n Rb Rb9 1 0.518496 0.111131 0.049386 1\n Rb Rb10 1 0.777778 0.333333 0.129630 1\n Rb Rb11 1 0.111111 0.333333 0.018519 1\n Rb Rb12 1 0.444444 0.333333 0.074074 1\n Rb Rb13 1 0.925948 0.222203 0.024688 1\n Rb Rb14 1 0.259281 0.222203 0.080243 1\n Rb Rb15 1 0.592615 0.222203 0.135799 1\n Rb Rb16 1 0.962941 0.444464 0.123460 1\n Rb Rb17 1 0.296274 0.444464 0.012349 1\n Rb Rb18 1 0.629607 0.444464 0.067905 1\n Rb Rb19 1 0.888889 0.666667 0.148148 1\n Rb Rb20 1 0.222222 0.666667 0.037037 1\n Rb Rb21 1 0.555556 0.666667 0.092593 1\n Rb Rb22 1 0.703726 0.555536 0.154317 1\n Rb Rb23 1 0.037059 0.555536 0.043206 1\n Rb Rb24 1 0.370393 0.555536 0.098762 1\n Rb Rb25 1 0.740719 0.777797 0.086423 1\n Rb Rb26 1 0.074052 0.777797 0.141979 1\n Rb Rb27 1 0.407385 0.777797 0.030868 1\n Rb Rb28 1 0.000000 0.000000 0.166667 1\n Rb Rb29 1 0.333333 0.000000 0.222222 1\n Rb Rb30 1 0.666667 0.000000 0.277778 1\n Rb Rb31 1 0.814837 0.888869 0.172836 1\n Rb Rb32 1 0.148170 0.888869 0.228392 1\n Rb Rb33 1 0.481504 0.888869 0.283947 1\n Rb Rb34 1 0.851830 0.111131 0.271608 1\n Rb Rb35 1 0.185163 0.111131 0.327164 1\n Rb Rb36 1 0.518496 0.111131 0.216053 1\n Rb Rb37 1 0.777778 0.333333 0.296296 1\n Rb Rb38 1 0.111111 0.333333 0.185185 1\n Rb Rb39 1 0.444444 0.333333 0.240741 1\n Rb Rb40 1 0.925948 0.222203 0.191355 1\n Rb Rb41 1 0.259281 0.222203 0.246910 1\n Rb Rb42 1 0.592615 0.222203 0.302466 1\n Rb Rb43 1 0.962941 0.444464 0.290127 1\n Rb Rb44 1 0.296274 0.444464 0.179016 1\n Rb Rb45 1 0.629607 0.444464 0.234571 1\n Rb Rb46 1 0.888889 0.666667 0.314815 1\n Rb Rb47 1 0.222222 0.666667 0.203704 1\n Rb Rb48 1 0.555556 0.666667 0.259259 1\n Rb Rb49 1 0.703726 0.555536 0.320984 1\n Rb Rb50 1 0.037059 0.555536 0.209873 1\n Rb Rb51 1 0.370393 0.555536 0.265429 1\n Rb Rb52 1 0.740719 0.777797 0.253090 1\n Rb Rb53 1 0.074052 0.777797 0.308645 1\n Rb Rb54 1 0.407385 0.777797 0.197534 1\n Rb Rb55 1 0.000000 0.000000 0.333333 1\n Rb Rb56 1 0.333333 0.000000 0.388889 1\n Rb Rb57 1 0.666667 0.000000 0.444444 1\n Rb Rb58 1 0.814837 0.888869 0.339503 1\n Rb Rb59 1 0.148170 0.888869 0.395058 1\n Rb Rb60 1 0.481504 0.888869 0.450614 1\n Rb Rb61 1 0.851830 0.111131 0.438275 1\n Rb Rb62 1 0.185163 0.111131 0.493831 1\n Rb Rb63 1 0.518496 0.111131 0.382720 1\n Rb Rb64 1 0.777778 0.333333 0.462963 1\n Rb Rb65 1 0.111111 0.333333 0.351852 1\n Rb Rb66 1 0.444444 0.333333 0.407407 1\n Rb Rb67 1 0.925948 0.222203 0.358021 1\n Rb Rb68 1 0.259281 0.222203 0.413577 1\n Rb Rb69 1 0.592615 0.222203 0.469132 1\n Rb Rb70 1 0.962941 0.444464 0.456794 1\n Rb Rb71 1 0.296274 0.444464 0.345683 1\n Rb Rb72 1 0.629607 0.444464 0.401238 1\n Rb Rb73 1 0.888889 0.666667 0.481481 1\n Rb Rb74 1 0.222222 0.666667 0.370370 1\n Rb Rb75 1 0.555556 0.666667 0.425926 1\n Rb Rb76 1 0.703726 0.555536 0.487651 1\n Rb Rb77 1 0.037059 0.555536 0.376540 1\n Rb Rb78 1 0.370393 0.555536 0.432095 1\n Rb Rb79 1 0.740719 0.777797 0.419757 1\n Rb Rb80 1 0.074052 0.777797 0.475312 1\n Rb Rb81 1 0.407385 0.777797 0.364201 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.37367750\n_cell_length_b 37.26764309\n_cell_length_c 30.60573100\n_cell_angle_alpha 93.92420521\n_cell_angle_beta 79.00585247\n_cell_angle_gamma 83.93865094\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb81\n_cell_volume 14828.960439\n_cell_formula_units_Z 81\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.994576 0.000095 0.006957 1\n Rb Rb2 1 0.331848 0.000008 0.056664 1\n Rb Rb3 1 0.662740 0.001424 0.112475 1\n Rb Rb4 1 0.808904 0.890492 0.014971 1\n Rb Rb5 1 0.146951 0.888077 0.059117 1\n Rb Rb6 1 0.476935 0.888717 0.117718 1\n Rb Rb7 1 0.862121 0.111615 0.103911 1\n Rb Rb8 1 0.188528 0.111389 0.154868 1\n Rb Rb9 1 0.528729 0.111126 0.052220 1\n Rb Rb10 1 0.775315 0.333969 0.130602 1\n Rb Rb11 1 0.106396 0.333089 0.022593 1\n Rb Rb12 1 0.448809 0.331913 0.072097 1\n Rb Rb13 1 0.918888 0.222919 0.031155 1\n Rb Rb14 1 0.257121 0.220786 0.078199 1\n Rb Rb15 1 0.587422 0.222151 0.136010 1\n Rb Rb16 1 0.964496 0.444706 0.123890 1\n Rb Rb17 1 0.294893 0.444661 0.018541 1\n Rb Rb18 1 0.636151 0.444449 0.068638 1\n Rb Rb19 1 0.887314 0.666726 0.148673 1\n Rb Rb20 1 0.217078 0.667690 0.041668 1\n Rb Rb21 1 0.561254 0.664831 0.089709 1\n Rb Rb22 1 0.698938 0.555536 0.155634 1\n Rb Rb23 1 0.029128 0.555622 0.046979 1\n Rb Rb24 1 0.370876 0.555515 0.096705 1\n Rb Rb25 1 0.751780 0.776126 0.084884 1\n Rb Rb26 1 0.076012 0.779520 0.139329 1\n Rb Rb27 1 0.412348 0.777913 0.036351 1\n Rb Rb28 1 0.998880 0.999324 0.168464 1\n Rb Rb29 1 0.332932 0.000181 0.222323 1\n Rb Rb30 1 0.664613 0.999945 0.278607 1\n Rb Rb31 1 0.811316 0.889449 0.175686 1\n Rb Rb32 1 0.146031 0.889157 0.228027 1\n Rb Rb33 1 0.476375 0.889312 0.284421 1\n Rb Rb34 1 0.854375 0.111308 0.271407 1\n Rb Rb35 1 0.191221 0.111423 0.321643 1\n Rb Rb36 1 0.522941 0.111389 0.215873 1\n Rb Rb37 1 0.775559 0.333769 0.296851 1\n Rb Rb38 1 0.114267 0.333042 0.184699 1\n Rb Rb39 1 0.444232 0.333359 0.240514 1\n Rb Rb40 1 0.923171 0.223018 0.194106 1\n Rb Rb41 1 0.256587 0.222326 0.246709 1\n Rb Rb42 1 0.587127 0.223169 0.303146 1\n Rb Rb43 1 0.962913 0.444573 0.290100 1\n Rb Rb44 1 0.300538 0.444360 0.178850 1\n Rb Rb45 1 0.632066 0.444525 0.234863 1\n Rb Rb46 1 0.885695 0.666906 0.315376 1\n Rb Rb47 1 0.224573 0.666239 0.203024 1\n Rb Rb48 1 0.555636 0.666349 0.259642 1\n Rb Rb49 1 0.699476 0.555547 0.321403 1\n Rb Rb50 1 0.037087 0.555344 0.209987 1\n Rb Rb51 1 0.367565 0.555298 0.265174 1\n Rb Rb52 1 0.742978 0.777827 0.253209 1\n Rb Rb53 1 0.077301 0.777160 0.305386 1\n Rb Rb54 1 0.413313 0.776791 0.197458 1\n Rb Rb55 1 0.000346 0.001036 0.335701 1\n Rb Rb56 1 0.329396 0.998697 0.390129 1\n Rb Rb57 1 0.665695 0.999518 0.440872 1\n Rb Rb58 1 0.812752 0.887781 0.342050 1\n Rb Rb59 1 0.137694 0.890261 0.396701 1\n Rb Rb60 1 0.476721 0.888048 0.447768 1\n Rb Rb61 1 0.857974 0.111203 0.438747 1\n Rb Rb62 1 0.192943 0.110163 0.481933 1\n Rb Rb63 1 0.524417 0.111278 0.382542 1\n Rb Rb64 1 0.782490 0.332146 0.458501 1\n Rb Rb65 1 0.112165 0.333393 0.351491 1\n Rb Rb66 1 0.439317 0.334790 0.409779 1\n Rb Rb67 1 0.924340 0.220819 0.360333 1\n Rb Rb68 1 0.247981 0.224585 0.415108 1\n Rb Rb69 1 0.589170 0.221363 0.464327 1\n Rb Rb70 1 0.971283 0.444458 0.453112 1\n Rb Rb71 1 0.300966 0.444337 0.344458 1\n Rb Rb72 1 0.629383 0.444467 0.403553 1\n Rb Rb73 1 0.893371 0.666092 0.476642 1\n Rb Rb74 1 0.225451 0.665602 0.368941 1\n Rb Rb75 1 0.550653 0.668171 0.428051 1\n Rb Rb76 1 0.705452 0.555505 0.481628 1\n Rb Rb77 1 0.035879 0.554976 0.375928 1\n Rb Rb78 1 0.363704 0.555479 0.431429 1\n Rb Rb79 1 0.742635 0.779060 0.422080 1\n Rb Rb80 1 0.080974 0.776389 0.466605 1\n Rb Rb81 1 0.412527 0.778230 0.364086 1\n", "surface_energy": 0.09659759437538458, "surface_energy_EV_PER_ANG2": 0.00602914789711969, "tasks": { "OUC": 892, "slab": 1189 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.75154995\n_cell_length_b 37.33707724\n_cell_length_c 20.34500511\n_cell_angle_alpha 93.03601247\n_cell_angle_beta 90.13031985\n_cell_angle_gamma 83.42716550\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb36\n_cell_volume 6594.86591627\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.000000 0.000000 0.250000 1\n Rb Rb2 1 0.500000 0.000000 0.125000 1\n Rb Rb3 1 0.722259 0.888871 0.236116 1\n Rb Rb4 1 0.222259 0.888871 0.111116 1\n Rb Rb5 1 0.777741 0.111128 0.138884 1\n Rb Rb6 1 0.277741 0.111128 0.013884 1\n Rb Rb7 1 0.666664 0.333333 0.166670 1\n Rb Rb8 1 0.166664 0.333333 0.041670 1\n Rb Rb9 1 0.888933 0.222205 0.027781 1\n Rb Rb10 1 0.388933 0.222205 0.152781 1\n Rb Rb11 1 0.944404 0.444467 0.180557 1\n Rb Rb12 1 0.444404 0.444467 0.055557 1\n Rb Rb13 1 0.833336 0.666667 0.208330 1\n Rb Rb14 1 0.333336 0.666667 0.083330 1\n Rb Rb15 1 0.555596 0.555533 0.194443 1\n Rb Rb16 1 0.055596 0.555533 0.069443 1\n Rb Rb17 1 0.611067 0.777795 0.097219 1\n Rb Rb18 1 0.111067 0.777795 0.222219 1\n Rb Rb19 1 0.000000 0.000000 0.500000 1\n Rb Rb20 1 0.500000 0.000000 0.375000 1\n Rb Rb21 1 0.722259 0.888871 0.486116 1\n Rb Rb22 1 0.222259 0.888871 0.361116 1\n Rb Rb23 1 0.777741 0.111128 0.388884 1\n Rb Rb24 1 0.277741 0.111128 0.263884 1\n Rb Rb25 1 0.666664 0.333333 0.416670 1\n Rb Rb26 1 0.166664 0.333333 0.291670 1\n Rb Rb27 1 0.888933 0.222205 0.277781 1\n Rb Rb28 1 0.388933 0.222205 0.402781 1\n Rb Rb29 1 0.944404 0.444467 0.430557 1\n Rb Rb30 1 0.444404 0.444467 0.305557 1\n Rb Rb31 1 0.833336 0.666667 0.458330 1\n Rb Rb32 1 0.333336 0.666667 0.333330 1\n Rb Rb33 1 0.555596 0.555533 0.444443 1\n Rb Rb34 1 0.055596 0.555533 0.319443 1\n Rb Rb35 1 0.611067 0.777795 0.347219 1\n Rb Rb36 1 0.111067 0.777795 0.472219 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.75154995\n_cell_length_b 37.33707724\n_cell_length_c 20.34500511\n_cell_angle_alpha 93.03601247\n_cell_angle_beta 90.13031985\n_cell_angle_gamma 83.42716550\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb36\n_cell_volume 6594.86591627\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.999444 0.999971 0.246833 1\n Rb Rb2 1 0.499359 0.000595 0.127534 1\n Rb Rb3 1 0.713706 0.889309 0.236015 1\n Rb Rb4 1 0.215041 0.888107 0.115639 1\n Rb Rb5 1 0.783110 0.109890 0.136434 1\n Rb Rb6 1 0.276012 0.114325 0.022469 1\n Rb Rb7 1 0.666478 0.333315 0.165708 1\n Rb Rb8 1 0.163750 0.334023 0.047430 1\n Rb Rb9 1 0.878955 0.221573 0.032147 1\n Rb Rb10 1 0.381816 0.222595 0.151214 1\n Rb Rb11 1 0.951183 0.444911 0.179710 1\n Rb Rb12 1 0.449819 0.446340 0.060652 1\n Rb Rb13 1 0.831981 0.666801 0.206722 1\n Rb Rb14 1 0.331430 0.667047 0.085714 1\n Rb Rb15 1 0.548154 0.555789 0.193694 1\n Rb Rb16 1 0.047784 0.555813 0.072823 1\n Rb Rb17 1 0.616973 0.779099 0.100838 1\n Rb Rb18 1 0.117930 0.777566 0.220699 1\n Rb Rb19 1 0.007373 0.996039 0.491265 1\n Rb Rb20 1 0.500283 0.001514 0.378192 1\n Rb Rb21 1 0.716581 0.888486 0.482019 1\n Rb Rb22 1 0.217735 0.888624 0.362594 1\n Rb Rb23 1 0.787611 0.110498 0.386662 1\n Rb Rb24 1 0.286507 0.110908 0.266990 1\n Rb Rb25 1 0.667831 0.332886 0.414229 1\n Rb Rb26 1 0.167660 0.334028 0.293431 1\n Rb Rb27 1 0.881449 0.222084 0.278093 1\n Rb Rb28 1 0.382765 0.222168 0.395691 1\n Rb Rb29 1 0.951231 0.444682 0.427791 1\n Rb Rb30 1 0.451796 0.444385 0.306938 1\n Rb Rb31 1 0.836437 0.665366 0.453816 1\n Rb Rb32 1 0.335166 0.666269 0.334367 1\n Rb Rb33 1 0.548861 0.553798 0.441137 1\n Rb Rb34 1 0.048784 0.555254 0.320463 1\n Rb Rb35 1 0.618521 0.778024 0.347610 1\n Rb Rb36 1 0.120482 0.777915 0.466436 1\n", "surface_energy": 0.09797312626295988, "surface_energy_EV_PER_ANG2": 0.006115001848670155, "tasks": { "OUC": 863, "slab": 1085 } }, { "area_fraction": 0.005456304416165975, "initial_structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.70627019\n_cell_length_b 37.21633340\n_cell_length_c 20.54971132\n_cell_angle_alpha 97.93457730\n_cell_angle_beta 89.99999468\n_cell_angle_gamma 89.97682123\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb36\n_cell_volume 6594.67798482\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.000000 0.000000 0.000000 1\n Rb Rb2 1 0.500000 0.000000 0.125000 1\n Rb Rb3 1 0.333297 0.111130 0.027782 1\n Rb Rb4 1 0.833297 0.111130 0.152782 1\n Rb Rb5 1 0.166703 0.888870 0.097218 1\n Rb Rb6 1 0.666703 0.888870 0.222218 1\n Rb Rb7 1 0.166667 0.666667 0.041667 1\n Rb Rb8 1 0.666667 0.666667 0.166667 1\n Rb Rb9 1 0.999964 0.777796 0.194449 1\n Rb Rb10 1 0.499964 0.777796 0.069449 1\n Rb Rb11 1 0.333369 0.555537 0.138884 1\n Rb Rb12 1 0.833369 0.555537 0.013884 1\n Rb Rb13 1 0.333333 0.333333 0.083333 1\n Rb Rb14 1 0.833333 0.333333 0.208333 1\n Rb Rb15 1 0.166631 0.444463 0.236116 1\n Rb Rb16 1 0.666631 0.444463 0.111116 1\n Rb Rb17 1 0.000036 0.222204 0.055551 1\n Rb Rb18 1 0.500036 0.222204 0.180551 1\n Rb Rb19 1 0.000000 0.000000 0.250000 1\n Rb Rb20 1 0.500000 0.000000 0.375000 1\n Rb Rb21 1 0.333297 0.111130 0.277782 1\n Rb Rb22 1 0.833297 0.111130 0.402782 1\n Rb Rb23 1 0.166703 0.888870 0.347218 1\n Rb Rb24 1 0.666703 0.888870 0.472218 1\n Rb Rb25 1 0.166667 0.666667 0.291667 1\n Rb Rb26 1 0.666667 0.666667 0.416667 1\n Rb Rb27 1 0.999964 0.777796 0.444449 1\n Rb Rb28 1 0.499964 0.777796 0.319449 1\n Rb Rb29 1 0.333369 0.555537 0.388884 1\n Rb Rb30 1 0.833369 0.555537 0.263884 1\n Rb Rb31 1 0.333333 0.333333 0.333333 1\n Rb Rb32 1 0.833333 0.333333 0.458333 1\n Rb Rb33 1 0.166631 0.444463 0.486116 1\n Rb Rb34 1 0.666631 0.444463 0.361116 1\n Rb Rb35 1 0.000036 0.222204 0.305551 1\n Rb Rb36 1 0.500036 0.222204 0.430551 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.70627019\n_cell_length_b 37.21633340\n_cell_length_c 20.54971132\n_cell_angle_alpha 97.93457730\n_cell_angle_beta 89.99999468\n_cell_angle_gamma 89.97682123\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb36\n_cell_volume 6594.67798482\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.995410 0.003104 0.011301 1\n Rb Rb2 1 0.499596 0.997867 0.123049 1\n Rb Rb3 1 0.345197 0.110878 0.034664 1\n Rb Rb4 1 0.841033 0.111530 0.154116 1\n Rb Rb5 1 0.152397 0.888726 0.100269 1\n Rb Rb6 1 0.654578 0.888964 0.219550 1\n Rb Rb7 1 0.169441 0.666585 0.046184 1\n Rb Rb8 1 0.665580 0.666857 0.166443 1\n Rb Rb9 1 0.011215 0.778213 0.195797 1\n Rb Rb10 1 0.510658 0.777198 0.079447 1\n Rb Rb11 1 0.324247 0.553764 0.136432 1\n Rb Rb12 1 0.825662 0.558266 0.025801 1\n Rb Rb13 1 0.332160 0.332676 0.091618 1\n Rb Rb14 1 0.831133 0.333968 0.209648 1\n Rb Rb15 1 0.177722 0.444227 0.233547 1\n Rb Rb16 1 0.680970 0.444820 0.115904 1\n Rb Rb17 1 0.989275 0.221564 0.063515 1\n Rb Rb18 1 0.490699 0.221545 0.179973 1\n Rb Rb19 1 0.999262 0.000158 0.252402 1\n Rb Rb20 1 0.498689 0.000100 0.371929 1\n Rb Rb21 1 0.343747 0.110249 0.276524 1\n Rb Rb22 1 0.844488 0.111826 0.396117 1\n Rb Rb23 1 0.158647 0.890926 0.348877 1\n Rb Rb24 1 0.663898 0.886645 0.461376 1\n Rb Rb25 1 0.166958 0.666595 0.289999 1\n Rb Rb26 1 0.666902 0.667441 0.407094 1\n Rb Rb27 1 0.011891 0.778840 0.438164 1\n Rb Rb28 1 0.507717 0.777931 0.320005 1\n Rb Rb29 1 0.319297 0.555123 0.383832 1\n Rb Rb30 1 0.823272 0.555769 0.267255 1\n Rb Rb31 1 0.336008 0.332233 0.332317 1\n Rb Rb32 1 0.832176 0.333611 0.451385 1\n Rb Rb33 1 0.175227 0.441614 0.473910 1\n Rb Rb34 1 0.676011 0.446715 0.363304 1\n Rb Rb35 1 0.989352 0.222341 0.305557 1\n Rb Rb36 1 0.489484 0.221133 0.422694 1\n", "surface_energy": 0.09774958167309453, "surface_energy_EV_PER_ANG2": 0.006101049292163814, "tasks": { "OUC": 885, "slab": 1098 } } ], "weighted_surface_energy": 0.08890977431194258, "weighted_surface_energy_EV_PER_ANG2": 0.005549311888069477 }, { "cohesive_energy": 4.598757160369599, "e_above_hull": 0, "material_id": "mp-149", "polymorph": 0, "pretty_formula": "Si", "shape_factor": 5.0809577765738005, "spacegroup": { "number": 227, "symbol": "Fd-3m" }, "surface_anisotropy": 0.046483676566590984, "surfaces": [ { "area_fraction": 0.1793641082085604, "initial_structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46872800\n_cell_length_b 10.23105326\n_cell_length_c 30.69315978\n_cell_angle_alpha 81.78678930\n_cell_angle_beta 84.88891030\n_cell_angle_gamma 74.49864043\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si40\n_cell_volume 1635.53171395\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.400000 0.006250 0.193750 1\n Si Si2 1 0.200000 0.506250 0.093750 1\n Si Si3 1 0.000000 0.756250 0.243750 1\n Si Si4 1 0.800000 0.256250 0.143750 1\n Si Si5 1 0.600000 0.756250 0.043750 1\n Si Si6 1 0.650000 0.193750 0.006250 1\n Si Si7 1 0.450000 0.443750 0.156250 1\n Si Si8 1 0.250000 0.943750 0.056250 1\n Si Si9 1 0.050000 0.193750 0.206250 1\n Si Si10 1 0.850000 0.693750 0.106250 1\n Si Si11 1 0.000000 0.881250 0.118750 1\n Si Si12 1 0.800000 0.381250 0.018750 1\n Si Si13 1 0.600000 0.631250 0.168750 1\n Si Si14 1 0.400000 0.131250 0.068750 1\n Si Si15 1 0.200000 0.381250 0.218750 1\n Si Si16 1 0.050000 0.318750 0.081250 1\n Si Si17 1 0.850000 0.568750 0.231250 1\n Si Si18 1 0.650000 0.068750 0.131250 1\n Si Si19 1 0.450000 0.568750 0.031250 1\n Si Si20 1 0.250000 0.818750 0.181250 1\n Si Si21 1 0.400000 0.756250 0.443750 1\n Si Si22 1 0.200000 0.256250 0.343750 1\n Si Si23 1 0.000000 0.506250 0.493750 1\n Si Si24 1 0.800000 0.006250 0.393750 1\n Si Si25 1 0.600000 0.506250 0.293750 1\n Si Si26 1 0.650000 0.943750 0.256250 1\n Si Si27 1 0.450000 0.193750 0.406250 1\n Si Si28 1 0.250000 0.693750 0.306250 1\n Si Si29 1 0.050000 0.943750 0.456250 1\n Si Si30 1 0.850000 0.443750 0.356250 1\n Si Si31 1 0.000000 0.631250 0.368750 1\n Si Si32 1 0.800000 0.131250 0.268750 1\n Si Si33 1 0.600000 0.381250 0.418750 1\n Si Si34 1 0.400000 0.881250 0.318750 1\n Si Si35 1 0.200000 0.131250 0.468750 1\n Si Si36 1 0.050000 0.068750 0.331250 1\n Si Si37 1 0.850000 0.318750 0.481250 1\n Si Si38 1 0.650000 0.818750 0.381250 1\n Si Si39 1 0.450000 0.318750 0.281250 1\n Si Si40 1 0.250000 0.568750 0.431250 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46872800\n_cell_length_b 10.23105326\n_cell_length_c 30.69315978\n_cell_angle_alpha 81.78678930\n_cell_angle_beta 84.88891030\n_cell_angle_gamma 74.49864043\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si40\n_cell_volume 1635.53171395\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.392962 0.006423 0.194800 1\n Si Si2 1 0.201761 0.517145 0.090858 1\n Si Si3 1 0.001399 0.756544 0.243632 1\n Si Si4 1 0.807514 0.257644 0.141833 1\n Si Si5 1 0.498640 0.737769 0.053185 1\n Si Si6 1 0.798682 0.123144 0.015446 1\n Si Si7 1 0.450600 0.446630 0.154357 1\n Si Si8 1 0.196381 0.965200 0.055019 1\n Si Si9 1 0.044868 0.195737 0.206626 1\n Si Si10 1 0.832060 0.700310 0.103707 1\n Si Si11 1 0.991024 0.881509 0.120173 1\n Si Si12 1 0.757170 0.337365 0.037396 1\n Si Si13 1 0.601291 0.630681 0.168859 1\n Si Si14 1 0.439407 0.119619 0.067495 1\n Si Si15 1 0.205258 0.380961 0.217977 1\n Si Si16 1 0.094078 0.313967 0.080752 1\n Si Si17 1 0.856383 0.567911 0.230974 1\n Si Si18 1 0.647742 0.068357 0.133749 1\n Si Si19 1 0.430042 0.553637 0.020917 1\n Si Si20 1 0.250122 0.817077 0.181132 1\n Si Si21 1 0.453619 0.734800 0.444981 1\n Si Si22 1 0.199400 0.253370 0.345643 1\n Si Si23 1 0.851318 0.576856 0.484554 1\n Si Si24 1 0.817940 0.999690 0.396293 1\n Si Si25 1 0.605132 0.504263 0.293374 1\n Si Si26 1 0.648601 0.943456 0.256368 1\n Si Si27 1 0.448239 0.182855 0.409142 1\n Si Si28 1 0.257038 0.693577 0.305200 1\n Si Si29 1 0.151360 0.962231 0.446815 1\n Si Si30 1 0.842486 0.442356 0.358167 1\n Si Si31 1 0.002258 0.631643 0.366251 1\n Si Si32 1 0.793617 0.132089 0.269026 1\n Si Si33 1 0.555922 0.386033 0.419248 1\n Si Si34 1 0.399878 0.882923 0.318868 1\n Si Si35 1 0.219958 0.146363 0.479083 1\n Si Si36 1 0.048709 0.069319 0.331141 1\n Si Si37 1 0.892830 0.362635 0.462604 1\n Si Si38 1 0.658976 0.818491 0.379827 1\n Si Si39 1 0.444742 0.319039 0.282023 1\n Si Si40 1 0.210593 0.580381 0.432505 1\n", "surface_energy": 1.449812188585454, "surface_energy_EV_PER_ANG2": 0.09049016349268361, "tasks": { "OUC": 2045, "slab": 2049 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86697465\n_cell_length_b 5.46872800\n_cell_length_c 30.93579723\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si16\n_cell_volume 654.212685579\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.000000 0.000000 0.906250 1\n Si Si2 1 0.000000 0.000000 0.781250 1\n Si Si3 1 0.000000 0.250000 0.843750 1\n Si Si4 1 0.000000 0.226921 0.968750 1\n Si Si5 1 0.500000 0.419224 0.943490 1\n Si Si6 1 0.500000 0.500000 0.843750 1\n Si Si7 1 0.500000 0.750000 0.781250 1\n Si Si8 1 0.500000 0.750000 0.906250 1\n Si Si9 1 0.000000 0.000000 0.656250 1\n Si Si10 1 0.000000 0.023079 0.531250 1\n Si Si11 1 0.000000 0.250000 0.593750 1\n Si Si12 1 0.000000 0.250000 0.718750 1\n Si Si13 1 0.500000 0.500000 0.718750 1\n Si Si14 1 0.500000 0.500000 0.593750 1\n Si Si15 1 0.500000 0.830776 0.556510 1\n Si Si16 1 0.500000 0.750000 0.656250 1\n", "is_reconstructed": true, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86697465\n_cell_length_b 5.46872800\n_cell_length_c 30.93579723\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si16\n_cell_volume 654.212685579\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.000000 0.008304 0.908164 1\n Si Si2 1 0.000000 0.001030 0.781484 1\n Si Si3 1 0.000000 0.249320 0.844264 1\n Si Si4 1 0.000000 0.223562 0.975418 1\n Si Si5 1 0.500000 0.423668 0.951027 1\n Si Si6 1 0.500000 0.499839 0.843623 1\n Si Si7 1 0.500000 0.751627 0.780967 1\n Si Si8 1 0.500000 0.760457 0.905486 1\n Si Si9 1 0.000000 0.000680 0.655736 1\n Si Si10 1 0.000000 0.026438 0.524582 1\n Si Si11 1 0.000000 0.241696 0.591836 1\n Si Si12 1 0.000000 0.248970 0.718516 1\n Si Si13 1 0.500000 0.498373 0.719033 1\n Si Si14 1 0.500000 0.489543 0.594514 1\n Si Si15 1 0.500000 0.826332 0.548973 1\n Si Si16 1 0.500000 0.750161 0.656377 1\n", "surface_energy": 1.5067182040304126, "surface_energy_EV_PER_ANG2": 0.09404195777464205, "tasks": { "OUC": 787, "slab": 2052 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46872800\n_cell_length_b 8.64681819\n_cell_length_c 20.82429581\n_cell_angle_alpha 94.76364169\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si24\n_cell_volume 981.319028368\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.000000 0.812499 0.145833 1\n Si Si2 1 0.000000 0.395834 0.062500 1\n Si Si3 1 0.000000 0.229167 0.229167 1\n Si Si4 1 0.250000 0.312499 0.145833 1\n Si Si5 1 0.250000 0.895834 0.062500 1\n Si Si6 1 0.250000 0.729167 0.229167 1\n Si Si7 1 0.500000 0.104167 0.104167 1\n Si Si8 1 0.500000 0.687499 0.020833 1\n Si Si9 1 0.500000 0.520834 0.187500 1\n Si Si10 1 0.750000 0.020834 0.187500 1\n Si Si11 1 0.750000 0.604167 0.104167 1\n Si Si12 1 0.750000 0.187499 0.020833 1\n Si Si13 1 0.000000 0.062499 0.395833 1\n Si Si14 1 0.000000 0.645834 0.312500 1\n Si Si15 1 0.000000 0.479167 0.479167 1\n Si Si16 1 0.250000 0.562499 0.395833 1\n Si Si17 1 0.250000 0.145834 0.312500 1\n Si Si18 1 0.250000 0.979167 0.479167 1\n Si Si19 1 0.500000 0.354167 0.354167 1\n Si Si20 1 0.500000 0.937499 0.270833 1\n Si Si21 1 0.500000 0.770834 0.437500 1\n Si Si22 1 0.750000 0.270834 0.437500 1\n Si Si23 1 0.750000 0.854167 0.354167 1\n Si Si24 1 0.750000 0.437499 0.270833 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46872800\n_cell_length_b 8.64681819\n_cell_length_c 20.82429581\n_cell_angle_alpha 94.76364169\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si24\n_cell_volume 981.319028368\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.996717 0.812944 0.143263 1\n Si Si2 1 0.051618 0.436427 0.057638 1\n Si Si3 1 0.998901 0.229431 0.227331 1\n Si Si4 1 0.253283 0.312944 0.143263 1\n Si Si5 1 0.198382 0.936427 0.057638 1\n Si Si6 1 0.251099 0.729431 0.227331 1\n Si Si7 1 0.520187 0.106483 0.101084 1\n Si Si8 1 0.328746 0.664491 0.055811 1\n Si Si9 1 0.504759 0.520840 0.188852 1\n Si Si10 1 0.745241 0.020840 0.188852 1\n Si Si11 1 0.729813 0.606483 0.101084 1\n Si Si12 1 0.921254 0.164491 0.055811 1\n Si Si13 1 0.020187 0.060183 0.398916 1\n Si Si14 1 0.004759 0.645828 0.311148 1\n Si Si15 1 0.828746 0.502175 0.444189 1\n Si Si16 1 0.229813 0.560183 0.398916 1\n Si Si17 1 0.245241 0.145828 0.311148 1\n Si Si18 1 0.421254 0.002175 0.444189 1\n Si Si19 1 0.496717 0.353722 0.356737 1\n Si Si20 1 0.498901 0.937235 0.272669 1\n Si Si21 1 0.551618 0.730241 0.442362 1\n Si Si22 1 0.698382 0.230241 0.442362 1\n Si Si23 1 0.753283 0.853722 0.356737 1\n Si Si24 1 0.751099 0.437235 0.272669 1\n", "surface_energy": 1.490250833954849, "surface_energy_EV_PER_ANG2": 0.09301414532957898, "tasks": { "OUC": 2044, "slab": 2046 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46872800\n_cell_length_b 6.69779657\n_cell_length_c 24.45689512\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09484255\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si20\n_cell_volume 817.765856973\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.600000 0.200000 0.400000 1\n Si Si2 1 0.200000 0.400000 0.300000 1\n Si Si3 1 0.800000 0.600000 0.200000 1\n Si Si4 1 0.400000 0.800000 0.100000 1\n Si Si5 1 0.000000 0.000000 0.000000 1\n Si Si6 1 0.200000 0.900000 0.175000 1\n Si Si7 1 0.800000 0.100000 0.075000 1\n Si Si8 1 0.400000 0.300000 0.475000 1\n Si Si9 1 0.000000 0.500000 0.375000 1\n Si Si10 1 0.600000 0.700000 0.275000 1\n Si Si11 1 0.900000 0.800000 0.350000 1\n Si Si12 1 0.500000 0.000000 0.250000 1\n Si Si13 1 0.100000 0.200000 0.150000 1\n Si Si14 1 0.700000 0.400000 0.050000 1\n Si Si15 1 0.300000 0.600000 0.450000 1\n Si Si16 1 0.900000 0.300000 0.225000 1\n Si Si17 1 0.500000 0.500000 0.125000 1\n Si Si18 1 0.100000 0.700000 0.025000 1\n Si Si19 1 0.700000 0.900000 0.425000 1\n Si Si20 1 0.300000 0.100000 0.325000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46872800\n_cell_length_b 6.69779657\n_cell_length_c 24.45689512\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09484255\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si20\n_cell_volume 817.765856973\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.585131 0.195782 0.403105 1\n Si Si2 1 0.198527 0.400084 0.301779 1\n Si Si3 1 0.801854 0.599817 0.200079 1\n Si Si4 1 0.404368 0.793294 0.097424 1\n Si Si5 1 0.137520 0.091632 0.004885 1\n Si Si6 1 0.201473 0.899916 0.173221 1\n Si Si7 1 0.814869 0.104218 0.071895 1\n Si Si8 1 0.262480 0.208368 0.470115 1\n Si Si9 1 0.995632 0.506706 0.377576 1\n Si Si10 1 0.598146 0.700183 0.274921 1\n Si Si11 1 0.903842 0.806179 0.348740 1\n Si Si12 1 0.499865 0.999681 0.248839 1\n Si Si13 1 0.092245 0.197930 0.150966 1\n Si Si14 1 0.639395 0.367028 0.047601 1\n Si Si15 1 0.371784 0.562160 0.434751 1\n Si Si16 1 0.900135 0.300319 0.226161 1\n Si Si17 1 0.496158 0.493821 0.126260 1\n Si Si18 1 0.028216 0.737840 0.040249 1\n Si Si19 1 0.760605 0.932972 0.427399 1\n Si Si20 1 0.307755 0.102070 0.324034 1\n", "surface_energy": 1.4866929977468957, "surface_energy_EV_PER_ANG2": 0.09279208264954868, "tasks": { "OUC": 791, "slab": 797 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86697465\n_cell_length_b 18.13771886\n_cell_length_c 56.56896230\n_cell_angle_alpha 98.38019175\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si96\n_cell_volume 3925.27611347\n_cell_formula_units_Z 96\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.000000 0.963542 0.713542 1\n Si Si2 1 0.000000 0.796875 0.546875 1\n Si Si3 1 0.000000 0.630208 0.380208 1\n Si Si4 1 0.000000 0.671875 0.671875 1\n Si Si5 1 0.000000 0.505208 0.505208 1\n Si Si6 1 0.000000 0.338542 0.338542 1\n Si Si7 1 0.000000 0.317708 0.692708 1\n Si Si8 1 0.000000 0.151042 0.526042 1\n Si Si9 1 0.000000 0.984375 0.359375 1\n Si Si10 1 0.000000 0.026042 0.651042 1\n Si Si11 1 0.000000 0.859375 0.484375 1\n Si Si12 1 0.000000 0.692708 0.317708 1\n Si Si13 1 0.000000 0.734375 0.609375 1\n Si Si14 1 0.000000 0.567708 0.442708 1\n Si Si15 1 0.000000 0.401042 0.276042 1\n Si Si16 1 0.000000 0.609375 0.734375 1\n Si Si17 1 0.000000 0.442708 0.567708 1\n Si Si18 1 0.000000 0.276042 0.401042 1\n Si Si19 1 0.000000 0.380208 0.630208 1\n Si Si20 1 0.000000 0.213542 0.463542 1\n Si Si21 1 0.000000 0.046875 0.296875 1\n Si Si22 1 0.000000 0.755208 0.255208 1\n Si Si23 1 0.000000 0.088542 0.588542 1\n Si Si24 1 0.000000 0.921875 0.421875 1\n Si Si25 1 0.000000 0.984375 0.609375 1\n Si Si26 1 0.000000 0.817708 0.442708 1\n Si Si27 1 0.000000 0.651042 0.276042 1\n Si Si28 1 0.000000 0.859375 0.734375 1\n Si Si29 1 0.000000 0.692708 0.567708 1\n Si Si30 1 0.000000 0.526042 0.401042 1\n Si Si31 1 0.000000 0.005208 0.255208 1\n Si Si32 1 0.000000 0.338542 0.588542 1\n Si Si33 1 0.000000 0.171875 0.421875 1\n Si Si34 1 0.000000 0.213542 0.713542 1\n Si Si35 1 0.000000 0.046875 0.546875 1\n Si Si36 1 0.000000 0.880208 0.380208 1\n Si Si37 1 0.000000 0.921875 0.671875 1\n Si Si38 1 0.000000 0.755208 0.505208 1\n Si Si39 1 0.000000 0.588542 0.338542 1\n Si Si40 1 0.000000 0.630208 0.630208 1\n Si Si41 1 0.000000 0.463542 0.463542 1\n Si Si42 1 0.000000 0.296875 0.296875 1\n Si Si43 1 0.000000 0.567708 0.692708 1\n Si Si44 1 0.000000 0.401042 0.526042 1\n Si Si45 1 0.000000 0.234375 0.359375 1\n Si Si46 1 0.000000 0.276042 0.651042 1\n Si Si47 1 0.000000 0.109375 0.484375 1\n Si Si48 1 0.000000 0.942708 0.317708 1\n Si Si49 1 0.500000 0.140625 0.703125 1\n Si Si50 1 0.500000 0.973958 0.536458 1\n Si Si51 1 0.500000 0.807292 0.369792 1\n Si Si52 1 0.500000 0.848958 0.661458 1\n Si Si53 1 0.500000 0.682292 0.494792 1\n Si Si54 1 0.500000 0.515625 0.328125 1\n Si Si55 1 0.500000 0.494792 0.682292 1\n Si Si56 1 0.500000 0.328125 0.515625 1\n Si Si57 1 0.500000 0.161458 0.348958 1\n Si Si58 1 0.500000 0.203125 0.640625 1\n Si Si59 1 0.500000 0.036458 0.473958 1\n Si Si60 1 0.500000 0.869792 0.307292 1\n Si Si61 1 0.500000 0.911458 0.598958 1\n Si Si62 1 0.500000 0.744792 0.432292 1\n Si Si63 1 0.500000 0.578125 0.265625 1\n Si Si64 1 0.500000 0.786458 0.723958 1\n Si Si65 1 0.500000 0.619792 0.557292 1\n Si Si66 1 0.500000 0.453125 0.390625 1\n Si Si67 1 0.500000 0.557292 0.619792 1\n Si Si68 1 0.500000 0.390625 0.453125 1\n Si Si69 1 0.500000 0.223958 0.286458 1\n Si Si70 1 0.500000 0.432292 0.744792 1\n Si Si71 1 0.500000 0.265625 0.578125 1\n Si Si72 1 0.500000 0.098958 0.411458 1\n Si Si73 1 0.500000 0.098958 0.661458 1\n Si Si74 1 0.500000 0.932292 0.494792 1\n Si Si75 1 0.500000 0.765625 0.328125 1\n Si Si76 1 0.500000 0.807292 0.619792 1\n Si Si77 1 0.500000 0.640625 0.453125 1\n Si Si78 1 0.500000 0.473958 0.286458 1\n Si Si79 1 0.500000 0.453125 0.640625 1\n Si Si80 1 0.500000 0.286458 0.473958 1\n Si Si81 1 0.500000 0.119792 0.307292 1\n Si Si82 1 0.500000 0.161458 0.598958 1\n Si Si83 1 0.500000 0.994792 0.432292 1\n Si Si84 1 0.500000 0.828125 0.265625 1\n Si Si85 1 0.500000 0.036458 0.723958 1\n Si Si86 1 0.500000 0.869792 0.557292 1\n Si Si87 1 0.500000 0.703125 0.390625 1\n Si Si88 1 0.500000 0.744792 0.682292 1\n Si Si89 1 0.500000 0.578125 0.515625 1\n Si Si90 1 0.500000 0.411458 0.348958 1\n Si Si91 1 0.500000 0.682292 0.744792 1\n Si Si92 1 0.500000 0.515625 0.578125 1\n Si Si93 1 0.500000 0.348958 0.411458 1\n Si Si94 1 0.500000 0.390625 0.703125 1\n Si Si95 1 0.500000 0.223958 0.536458 1\n Si Si96 1 0.500000 0.057292 0.369792 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86697465\n_cell_length_b 18.13771886\n_cell_length_c 56.56896230\n_cell_angle_alpha 98.38019175\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si96\n_cell_volume 3925.27611347\n_cell_formula_units_Z 96\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.000000 0.948768 0.715823 1\n Si Si2 1 0.000000 0.797660 0.546982 1\n Si Si3 1 0.000000 0.630645 0.380144 1\n Si Si4 1 0.000000 0.671223 0.670643 1\n Si Si5 1 0.000000 0.504488 0.504437 1\n Si Si6 1 0.000000 0.336557 0.338054 1\n Si Si7 1 0.000000 0.323733 0.695623 1\n Si Si8 1 0.000000 0.150859 0.526216 1\n Si Si9 1 0.000000 0.986091 0.362050 1\n Si Si10 1 0.000000 0.027042 0.652258 1\n Si Si11 1 0.000000 0.860027 0.485009 1\n Si Si12 1 0.000000 0.695702 0.317610 1\n Si Si13 1 0.000000 0.734506 0.608828 1\n Si Si14 1 0.000000 0.567007 0.442143 1\n Si Si15 1 0.000000 0.418215 0.286578 1\n Si Si16 1 0.000000 0.573801 0.732269 1\n Si Si17 1 0.000000 0.442274 0.567022 1\n Si Si18 1 0.000000 0.273507 0.399805 1\n Si Si19 1 0.000000 0.378724 0.629081 1\n Si Si20 1 0.000000 0.213934 0.463773 1\n Si Si21 1 0.000000 0.037211 0.294799 1\n Si Si22 1 0.000000 0.784134 0.271653 1\n Si Si23 1 0.000000 0.090481 0.589809 1\n Si Si24 1 0.000000 0.922195 0.422983 1\n Si Si25 1 0.000000 0.985527 0.610314 1\n Si Si26 1 0.000000 0.817735 0.443456 1\n Si Si27 1 0.000000 0.655219 0.275250 1\n Si Si28 1 0.000000 0.850689 0.740306 1\n Si Si29 1 0.000000 0.692640 0.567176 1\n Si Si30 1 0.000000 0.525178 0.400323 1\n Si Si31 1 0.000000 0.948697 0.257755 1\n Si Si32 1 0.000000 0.337366 0.587675 1\n Si Si33 1 0.000000 0.172558 0.422207 1\n Si Si34 1 0.000000 0.213306 0.714219 1\n Si Si35 1 0.000000 0.048298 0.547847 1\n Si Si36 1 0.000000 0.879912 0.381652 1\n Si Si37 1 0.000000 0.921110 0.672432 1\n Si Si38 1 0.000000 0.755267 0.505353 1\n Si Si39 1 0.000000 0.590150 0.338202 1\n Si Si40 1 0.000000 0.629777 0.629097 1\n Si Si41 1 0.000000 0.462346 0.462692 1\n Si Si42 1 0.000000 0.295391 0.295642 1\n Si Si43 1 0.000000 0.563547 0.689264 1\n Si Si44 1 0.000000 0.400752 0.525481 1\n Si Si45 1 0.000000 0.229632 0.357719 1\n Si Si46 1 0.000000 0.281155 0.653044 1\n Si Si47 1 0.000000 0.109508 0.484636 1\n Si Si48 1 0.000000 0.946649 0.321085 1\n Si Si49 1 0.500000 0.142109 0.704358 1\n Si Si50 1 0.500000 0.975154 0.537308 1\n Si Si51 1 0.500000 0.807723 0.370903 1\n Si Si52 1 0.500000 0.847350 0.661798 1\n Si Si53 1 0.500000 0.682233 0.494647 1\n Si Si54 1 0.500000 0.516390 0.327568 1\n Si Si55 1 0.500000 0.490851 0.678915 1\n Si Si56 1 0.500000 0.327992 0.515364 1\n Si Si57 1 0.500000 0.156345 0.346956 1\n Si Si58 1 0.500000 0.207868 0.642281 1\n Si Si59 1 0.500000 0.036748 0.474519 1\n Si Si60 1 0.500000 0.873953 0.310736 1\n Si Si61 1 0.500000 0.912322 0.599677 1\n Si Si62 1 0.500000 0.744860 0.432824 1\n Si Si63 1 0.500000 0.586811 0.259694 1\n Si Si64 1 0.500000 0.782281 0.724750 1\n Si Si65 1 0.500000 0.619765 0.556544 1\n Si Si66 1 0.500000 0.451973 0.389686 1\n Si Si67 1 0.500000 0.557588 0.618348 1\n Si Si68 1 0.500000 0.389202 0.452153 1\n Si Si69 1 0.500000 0.224194 0.285781 1\n Si Si70 1 0.500000 0.488803 0.742245 1\n Si Si71 1 0.500000 0.264942 0.577793 1\n Si Si72 1 0.500000 0.100134 0.412325 1\n Si Si73 1 0.500000 0.100943 0.661946 1\n Si Si74 1 0.500000 0.933012 0.495563 1\n Si Si75 1 0.500000 0.766277 0.329357 1\n Si Si76 1 0.500000 0.806855 0.619856 1\n Si Si77 1 0.500000 0.639840 0.453018 1\n Si Si78 1 0.500000 0.488732 0.284177 1\n Si Si79 1 0.500000 0.451409 0.637950 1\n Si Si80 1 0.500000 0.286641 0.473784 1\n Si Si81 1 0.500000 0.113767 0.304377 1\n Si Si82 1 0.500000 0.163993 0.600195 1\n Si Si83 1 0.500000 0.995226 0.432978 1\n Si Si84 1 0.500000 0.863699 0.267731 1\n Si Si85 1 0.500000 0.019285 0.713422 1\n Si Si86 1 0.500000 0.870493 0.557857 1\n Si Si87 1 0.500000 0.702994 0.391172 1\n Si Si88 1 0.500000 0.741798 0.682390 1\n Si Si89 1 0.500000 0.577473 0.514991 1\n Si Si90 1 0.500000 0.410458 0.347742 1\n Si Si91 1 0.500000 0.653366 0.728347 1\n Si Si92 1 0.500000 0.515305 0.577017 1\n Si Si93 1 0.500000 0.347019 0.410191 1\n Si Si94 1 0.500000 0.400289 0.705201 1\n Si Si95 1 0.500000 0.223566 0.536227 1\n Si Si96 1 0.500000 0.058776 0.370919 1\n", "surface_energy": 1.6087120239639487, "surface_energy_EV_PER_ANG2": 0.10040791159520826, "tasks": { "OUC": 2357, "slab": 2752 } }, { "area_fraction": 0.35532525407581544, "initial_structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.73394931\n_cell_length_b 3.86697465\n_cell_length_c 21.87491200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si16\n_cell_volume 654.212685579\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.000000 0.000000 0.781250 1\n Si Si2 1 0.500000 0.000000 0.781250 1\n Si Si3 1 0.000000 0.500000 0.843750 1\n Si Si4 1 0.500000 0.500000 0.843750 1\n Si Si5 1 0.250000 0.500000 0.906250 1\n Si Si6 1 0.750000 0.500000 0.906250 1\n Si Si7 1 0.312500 0.000000 0.968750 1\n Si Si8 1 0.687500 0.000000 0.968750 1\n Si Si9 1 0.062500 0.000000 0.531250 1\n Si Si10 1 0.437500 0.000000 0.531250 1\n Si Si11 1 0.000000 0.500000 0.593750 1\n Si Si12 1 0.500000 0.500000 0.593750 1\n Si Si13 1 0.250000 0.500000 0.656250 1\n Si Si14 1 0.750000 0.500000 0.656250 1\n Si Si15 1 0.250000 0.000000 0.718750 1\n Si Si16 1 0.750000 0.000000 0.718750 1\n", "is_reconstructed": true, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.73394931\n_cell_length_b 3.86697465\n_cell_length_c 21.87491200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si16\n_cell_volume 654.212685579\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.991208 0.000000 0.786609 1\n Si Si2 1 0.508313 0.000000 0.775584 1\n Si Si3 1 0.997425 0.500000 0.850596 1\n Si Si4 1 0.498162 0.500000 0.836820 1\n Si Si5 1 0.264643 0.500000 0.907008 1\n Si Si6 1 0.736349 0.500000 0.909150 1\n Si Si7 1 0.307094 0.000000 0.970707 1\n Si Si8 1 0.592885 0.000000 0.941019 1\n Si Si9 1 0.157115 0.000000 0.558981 1\n Si Si10 1 0.442906 0.000000 0.529293 1\n Si Si11 1 0.013651 0.500000 0.590850 1\n Si Si12 1 0.485357 0.500000 0.592992 1\n Si Si13 1 0.251838 0.500000 0.663180 1\n Si Si14 1 0.752575 0.500000 0.649404 1\n Si Si15 1 0.241687 0.000000 0.724416 1\n Si Si16 1 0.758792 0.000000 0.713391 1\n", "surface_energy": 1.284268152730187, "surface_energy_EV_PER_ANG2": 0.0801577169953221, "tasks": { "OUC": 792, "slab": 2051 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86697465\n_cell_length_b 9.47211475\n_cell_length_c 26.79118628\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si24\n_cell_volume 981.319028368\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.000000 0.000000 0.000000 1\n Si Si2 1 0.000000 0.333334 0.083333 1\n Si Si3 1 0.000000 0.666666 0.166667 1\n Si Si4 1 0.000000 0.000000 0.250000 1\n Si Si5 1 0.000000 0.333334 0.333333 1\n Si Si6 1 0.000000 0.666666 0.416667 1\n Si Si7 1 0.500000 0.083334 0.208333 1\n Si Si8 1 0.500000 0.416666 0.291667 1\n Si Si9 1 0.500000 0.750000 0.375000 1\n Si Si10 1 0.500000 0.083334 0.458333 1\n Si Si11 1 0.500000 0.416666 0.041667 1\n Si Si12 1 0.500000 0.750000 0.125000 1\n Si Si13 1 0.500000 0.000000 0.125000 1\n Si Si14 1 0.500000 0.333334 0.208333 1\n Si Si15 1 0.500000 0.666666 0.291667 1\n Si Si16 1 0.500000 0.000000 0.375000 1\n Si Si17 1 0.500000 0.333334 0.458333 1\n Si Si18 1 0.500000 0.666666 0.041667 1\n Si Si19 1 0.000000 0.416666 0.166667 1\n Si Si20 1 0.000000 0.750000 0.250000 1\n Si Si21 1 0.000000 0.083334 0.333333 1\n Si Si22 1 0.000000 0.416666 0.416667 1\n Si Si23 1 0.000000 0.750000 0.000000 1\n Si Si24 1 0.000000 0.083334 0.083333 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86697465\n_cell_length_b 9.47211475\n_cell_length_c 26.79118628\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si24\n_cell_volume 981.319028368\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 1.000000 0.018800 0.995336 1\n Si Si2 1 1.000000 0.332092 0.081952 1\n Si Si3 1 1.000000 0.664908 0.166895 1\n Si Si4 1 0.000000 0.000063 0.249849 1\n Si Si5 1 0.000000 0.331531 0.332393 1\n Si Si6 1 0.000000 0.675132 0.418097 1\n Si Si7 1 0.500000 0.083348 0.208475 1\n Si Si8 1 0.500000 0.418511 0.291440 1\n Si Si9 1 0.500000 0.751187 0.376391 1\n Si Si10 1 0.500000 0.064414 0.462978 1\n Si Si11 1 0.500000 0.408163 0.040253 1\n Si Si12 1 0.500000 0.751829 0.125946 1\n Si Si13 1 0.500000 0.001662 0.124947 1\n Si Si14 1 0.500000 0.333159 0.207915 1\n Si Si15 1 0.500000 0.667988 0.292292 1\n Si Si16 1 0.500000 0.003474 0.376329 1\n Si Si17 1 0.500000 0.294418 0.435615 1\n Si Si18 1 0.500000 0.656983 0.041684 1\n Si Si19 1 1.000000 0.415432 0.166040 1\n Si Si20 1 0.000000 0.750260 0.250417 1\n Si Si21 1 0.000000 0.081687 0.333379 1\n Si Si22 1 0.000000 0.426312 0.416660 1\n Si Si23 1 1.000000 0.788835 0.022728 1\n Si Si24 1 1.000000 0.079812 0.081987 1\n", "surface_energy": 1.6660736192125039, "surface_energy_EV_PER_ANG2": 0.10398814093326293, "tasks": { "OUC": 796, "slab": 798 } }, { "area_fraction": 0.05074091978430497, "initial_structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86697465\n_cell_length_b 15.94394495\n_cell_length_c 24.76071913\n_cell_angle_alpha 105.37550393\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si36\n_cell_volume 1471.97854255\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.500000 0.881945 0.284722 1\n Si Si2 1 0.500000 0.104167 0.395833 1\n Si Si3 1 0.500000 0.493056 0.340278 1\n Si Si4 1 0.000000 0.145833 0.354167 1\n Si Si5 1 0.000000 0.534722 0.298611 1\n Si Si6 1 0.000000 0.756945 0.409722 1\n Si Si7 1 0.000000 0.687500 0.312500 1\n Si Si8 1 0.000000 0.076389 0.256945 1\n Si Si9 1 0.000000 0.298611 0.368055 1\n Si Si10 1 0.500000 0.951389 0.381945 1\n Si Si11 1 0.500000 0.340278 0.326389 1\n Si Si12 1 0.500000 0.729167 0.270833 1\n Si Si13 1 0.500000 0.715278 0.451389 1\n Si Si14 1 0.500000 0.937500 0.562500 1\n Si Si15 1 0.500000 0.326389 0.506944 1\n Si Si16 1 0.000000 0.979167 0.520833 1\n Si Si17 1 0.000000 0.368056 0.465278 1\n Si Si18 1 0.000000 0.590278 0.576389 1\n Si Si19 1 0.000000 0.520833 0.479167 1\n Si Si20 1 0.000000 0.909722 0.423611 1\n Si Si21 1 0.000000 0.131945 0.534722 1\n Si Si22 1 0.500000 0.784722 0.548611 1\n Si Si23 1 0.500000 0.173611 0.493056 1\n Si Si24 1 0.500000 0.562500 0.437500 1\n Si Si25 1 0.500000 0.548611 0.618055 1\n Si Si26 1 0.500000 0.770833 0.729167 1\n Si Si27 1 0.500000 0.159722 0.673611 1\n Si Si28 1 0.000000 0.812500 0.687500 1\n Si Si29 1 0.000000 0.201389 0.631944 1\n Si Si30 1 0.000000 0.423611 0.743055 1\n Si Si31 1 0.000000 0.354167 0.645833 1\n Si Si32 1 0.000000 0.743055 0.590278 1\n Si Si33 1 0.000000 0.965278 0.701389 1\n Si Si34 1 0.500000 0.618055 0.715278 1\n Si Si35 1 0.500000 0.006945 0.659722 1\n Si Si36 1 0.500000 0.395833 0.604167 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86697465\n_cell_length_b 15.94394495\n_cell_length_c 24.76071913\n_cell_angle_alpha 105.37550393\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si36\n_cell_volume 1471.97854255\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.500000 0.931019 0.285776 1\n Si Si2 1 0.500000 0.101769 0.401486 1\n Si Si3 1 0.500000 0.506914 0.329980 1\n Si Si4 1 1.000000 0.126957 0.351554 1\n Si Si5 1 1.000000 0.552049 0.286758 1\n Si Si6 1 1.000000 0.762035 0.415371 1\n Si Si7 1 1.000000 0.714433 0.316462 1\n Si Si8 1 1.000000 0.005160 0.266922 1\n Si Si9 1 0.000000 0.286307 0.357730 1\n Si Si10 1 0.500000 0.946528 0.388620 1\n Si Si11 1 0.500000 0.359683 0.339061 1\n Si Si12 1 0.500000 0.794597 0.302814 1\n Si Si13 1 0.500000 0.713549 0.451725 1\n Si Si14 1 0.500000 0.941583 0.569713 1\n Si Si15 1 0.500000 0.324610 0.501877 1\n Si Si16 1 1.000000 0.987184 0.530757 1\n Si Si17 1 0.000000 0.360615 0.456836 1\n Si Si18 1 0.000000 0.585422 0.565885 1\n Si Si19 1 1.000000 0.512812 0.469243 1\n Si Si20 1 1.000000 0.914573 0.434113 1\n Si Si21 1 1.000000 0.139387 0.543178 1\n Si Si22 1 0.500000 0.786434 0.548264 1\n Si Si23 1 0.500000 0.175389 0.498131 1\n Si Si24 1 0.500000 0.558395 0.430275 1\n Si Si25 1 0.500000 0.553478 0.611383 1\n Si Si26 1 0.500000 0.705397 0.697186 1\n Si Si27 1 0.500000 0.140358 0.660965 1\n Si Si28 1 0.000000 0.785554 0.683533 1\n Si Si29 1 0.000000 0.213709 0.642283 1\n Si Si30 1 0.000000 0.494845 0.733086 1\n Si Si31 1 0.000000 0.373055 0.648452 1\n Si Si32 1 0.000000 0.737961 0.584626 1\n Si Si33 1 1.000000 0.947928 0.713202 1\n Si Si34 1 0.500000 0.568980 0.714230 1\n Si Si35 1 0.500000 0.993093 0.670001 1\n Si Si36 1 0.500000 0.398240 0.598521 1\n", "surface_energy": 1.3929371052941404, "surface_energy_EV_PER_ANG2": 0.08694029984399101, "tasks": { "OUC": 2352, "slab": 2704 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.69779657\n_cell_length_b 8.64681819\n_cell_length_c 26.51064257\n_cell_angle_alpha 93.74022039\n_cell_angle_beta 94.83089688\n_cell_angle_gamma 104.96321743\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si36\n_cell_volume 1471.97854255\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.791667 0.194445 0.263889 1\n Si Si2 1 0.958333 0.638889 0.319444 1\n Si Si3 1 0.125000 0.083333 0.375000 1\n Si Si4 1 0.208333 0.888889 0.319444 1\n Si Si5 1 0.375000 0.333333 0.375000 1\n Si Si6 1 0.041667 0.444445 0.263889 1\n Si Si7 1 0.375000 0.416667 0.291667 1\n Si Si8 1 0.541667 0.861111 0.347222 1\n Si Si9 1 0.708333 0.305556 0.402778 1\n Si Si10 1 0.958333 0.555556 0.402778 1\n Si Si11 1 0.625000 0.666667 0.291667 1\n Si Si12 1 0.791667 0.111111 0.347222 1\n Si Si13 1 0.291667 0.527778 0.430556 1\n Si Si14 1 0.458333 0.972222 0.486111 1\n Si Si15 1 0.625000 0.416667 0.541667 1\n Si Si16 1 0.708333 0.222222 0.486111 1\n Si Si17 1 0.875000 0.666667 0.541667 1\n Si Si18 1 0.541667 0.777778 0.430556 1\n Si Si19 1 0.875000 0.750000 0.458333 1\n Si Si20 1 0.041667 0.194445 0.513889 1\n Si Si21 1 0.208333 0.638889 0.569444 1\n Si Si22 1 0.458333 0.888889 0.569444 1\n Si Si23 1 0.125000 0.000000 0.458333 1\n Si Si24 1 0.291667 0.444445 0.513889 1\n Si Si25 1 0.791667 0.861111 0.597222 1\n Si Si26 1 0.958333 0.305556 0.652778 1\n Si Si27 1 0.125000 0.750000 0.708333 1\n Si Si28 1 0.208333 0.555556 0.652778 1\n Si Si29 1 0.375000 0.000000 0.708333 1\n Si Si30 1 0.041667 0.111111 0.597222 1\n Si Si31 1 0.375000 0.083333 0.625000 1\n Si Si32 1 0.541667 0.527778 0.680556 1\n Si Si33 1 0.708333 0.972222 0.736111 1\n Si Si34 1 0.958333 0.222222 0.736111 1\n Si Si35 1 0.625000 0.333333 0.625000 1\n Si Si36 1 0.791667 0.777778 0.680556 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.69779657\n_cell_length_b 8.64681819\n_cell_length_c 26.51064257\n_cell_angle_alpha 93.74022039\n_cell_angle_beta 94.83089688\n_cell_angle_gamma 104.96321743\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si36\n_cell_volume 1471.97854255\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.701520 0.223273 0.267333 1\n Si Si2 1 0.990902 0.654985 0.319065 1\n Si Si3 1 0.128134 0.073207 0.370888 1\n Si Si4 1 0.217691 0.906322 0.305495 1\n Si Si5 1 0.378278 0.327265 0.377695 1\n Si Si6 1 0.036544 0.402850 0.288118 1\n Si Si7 1 0.412968 0.386606 0.291460 1\n Si Si8 1 0.531787 0.867745 0.346009 1\n Si Si9 1 0.712575 0.302473 0.404678 1\n Si Si10 1 0.958769 0.553720 0.402977 1\n Si Si11 1 0.634219 0.644234 0.312956 1\n Si Si12 1 0.793671 0.114951 0.345700 1\n Si Si13 1 0.294244 0.527178 0.431092 1\n Si Si14 1 0.456803 0.972752 0.485304 1\n Si Si15 1 0.626443 0.416810 0.544110 1\n Si Si16 1 0.708567 0.223315 0.487764 1\n Si Si17 1 0.875193 0.666965 0.541797 1\n Si Si18 1 0.542401 0.777089 0.429796 1\n Si Si19 1 0.874807 0.749702 0.458203 1\n Si Si20 1 0.041433 0.193352 0.512236 1\n Si Si21 1 0.207599 0.639578 0.570204 1\n Si Si22 1 0.455756 0.889489 0.568908 1\n Si Si23 1 0.123557 0.999857 0.455890 1\n Si Si24 1 0.293197 0.443915 0.514696 1\n Si Si25 1 0.791231 0.862947 0.597023 1\n Si Si26 1 0.956329 0.301716 0.654300 1\n Si Si27 1 0.115781 0.772433 0.687044 1\n Si Si28 1 0.218213 0.548922 0.653991 1\n Si Si29 1 0.337032 0.030061 0.708540 1\n Si Si30 1 0.037425 0.114194 0.595322 1\n Si Si31 1 0.371722 0.089401 0.622305 1\n Si Si32 1 0.532309 0.510345 0.694505 1\n Si Si33 1 0.713456 0.013817 0.711882 1\n Si Si34 1 0.048480 0.193394 0.732667 1\n Si Si35 1 0.621866 0.343459 0.629112 1\n Si Si36 1 0.759098 0.761682 0.680935 1\n", "surface_energy": 1.5169342558850045, "surface_energy_EV_PER_ANG2": 0.09467959360764863, "tasks": { "OUC": 2361, "slab": 2656 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86697465\n_cell_length_b 11.60092396\n_cell_length_c 32.81236800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si36\n_cell_volume 1471.97854255\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.000000 0.444444 0.944444 1\n Si Si2 1 0.999999 0.888889 0.888889 1\n Si Si3 1 0.000000 0.000000 0.000000 1\n Si Si4 1 0.000001 0.333333 0.833333 1\n Si Si5 1 0.000000 0.777778 0.777778 1\n Si Si6 1 0.000000 0.222222 0.722222 1\n Si Si7 1 0.999999 0.666667 0.666667 1\n Si Si8 1 0.000001 0.111111 0.611111 1\n Si Si9 1 0.000000 0.555556 0.555556 1\n Si Si10 1 0.999999 0.388889 0.763889 1\n Si Si11 1 0.000001 0.833333 0.708333 1\n Si Si12 1 0.000000 0.944444 0.819444 1\n Si Si13 1 0.000000 0.277778 0.652778 1\n Si Si14 1 0.000000 0.722222 0.597222 1\n Si Si15 1 0.999999 0.166667 0.541667 1\n Si Si16 1 0.000001 0.611111 0.986111 1\n Si Si17 1 0.000000 0.055556 0.930556 1\n Si Si18 1 0.000000 0.500000 0.875000 1\n Si Si19 1 0.500001 0.611111 0.861111 1\n Si Si20 1 0.500000 0.055556 0.805556 1\n Si Si21 1 0.499999 0.166667 0.916667 1\n Si Si22 1 0.500000 0.500000 0.750000 1\n Si Si23 1 0.500000 0.944444 0.694444 1\n Si Si24 1 0.499999 0.388889 0.638889 1\n Si Si25 1 0.500001 0.833333 0.583333 1\n Si Si26 1 0.500000 0.277778 0.527778 1\n Si Si27 1 0.500000 0.722222 0.972222 1\n Si Si28 1 0.499999 0.666667 0.791667 1\n Si Si29 1 0.500001 0.111111 0.736111 1\n Si Si30 1 0.500000 0.222222 0.847222 1\n Si Si31 1 0.500000 0.555556 0.680556 1\n Si Si32 1 0.500000 0.000000 0.625000 1\n Si Si33 1 0.500000 0.444444 0.569444 1\n Si Si34 1 0.499999 0.888889 0.513889 1\n Si Si35 1 0.500001 0.333333 0.958333 1\n Si Si36 1 0.500000 0.777778 0.902778 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86697465\n_cell_length_b 11.60092396\n_cell_length_c 32.81236800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si36\n_cell_volume 1471.97854255\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.000005 0.457295 0.947603 1\n Si Si2 1 0.999996 0.894607 0.884509 1\n Si Si3 1 0.000003 0.920863 0.995553 1\n Si Si4 1 0.999998 0.329759 0.834660 1\n Si Si5 1 0.999998 0.774185 0.777882 1\n Si Si6 1 0.999999 0.224062 0.721594 1\n Si Si7 1 0.999999 0.670765 0.664182 1\n Si Si8 1 0.999993 0.105234 0.613352 1\n Si Si9 1 0.000000 0.542554 0.569929 1\n Si Si10 1 0.999998 0.388461 0.764301 1\n Si Si11 1 0.000001 0.831092 0.709195 1\n Si Si12 1 0.999998 0.946502 0.816148 1\n Si Si13 1 0.999998 0.278016 0.651889 1\n Si Si14 1 1.000000 0.733999 0.593868 1\n Si Si15 1 0.000006 0.094709 0.538885 1\n Si Si16 1 0.000008 0.673766 0.955838 1\n Si Si17 1 0.999999 0.040859 0.934113 1\n Si Si18 1 0.999998 0.498430 0.875356 1\n Si Si19 1 0.499998 0.610849 0.862011 1\n Si Si20 1 0.499998 0.057740 0.804697 1\n Si Si21 1 0.499999 0.154958 0.920012 1\n Si Si22 1 0.499999 0.500410 0.749581 1\n Si Si23 1 0.500001 0.942337 0.697738 1\n Si Si24 1 0.499999 0.390421 0.638540 1\n Si Si25 1 0.499999 0.848105 0.579769 1\n Si Si26 1 0.500008 0.215137 0.558048 1\n Si Si27 1 0.500005 0.794217 0.974993 1\n Si Si28 1 0.499998 0.664765 0.792310 1\n Si Si29 1 0.499999 0.114641 0.736014 1\n Si Si30 1 0.499998 0.218102 0.849689 1\n Si Si31 1 0.499999 0.559111 0.679220 1\n Si Si32 1 0.499994 0.994321 0.629380 1\n Si Si33 1 0.500002 0.431617 0.566298 1\n Si Si34 1 0.500005 0.968062 0.518322 1\n Si Si35 1 0.500005 0.346370 0.943991 1\n Si Si36 1 0.499996 0.783679 0.900531 1\n", "surface_energy": 1.6457843320763543, "surface_energy_EV_PER_ANG2": 0.10272178317702729, "tasks": { "OUC": 795, "slab": 800 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86697465\n_cell_length_b 8.64681819\n_cell_length_c 30.20203753\n_cell_angle_alpha 86.71745780\n_cell_angle_beta 86.32950349\n_cell_angle_gamma 77.07903362\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si24\n_cell_volume 981.319028368\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.666666 0.640624 0.026042 1\n Si Si2 1 0.333334 0.265626 0.067708 1\n Si Si3 1 0.000000 0.765625 0.234375 1\n Si Si4 1 0.000000 0.890625 0.109375 1\n Si Si5 1 0.666666 0.515624 0.151042 1\n Si Si6 1 0.333334 0.140626 0.192708 1\n Si Si7 1 0.583334 0.609376 0.223958 1\n Si Si8 1 0.250000 0.484375 0.015625 1\n Si Si9 1 0.916666 0.984374 0.182292 1\n Si Si10 1 0.916666 0.109374 0.057292 1\n Si Si11 1 0.583334 0.734376 0.098958 1\n Si Si12 1 0.250000 0.359375 0.140625 1\n Si Si13 1 0.666666 0.390624 0.276042 1\n Si Si14 1 0.333334 0.015626 0.317708 1\n Si Si15 1 0.000000 0.515625 0.484375 1\n Si Si16 1 0.000000 0.640625 0.359375 1\n Si Si17 1 0.666666 0.265624 0.401042 1\n Si Si18 1 0.333334 0.890626 0.442708 1\n Si Si19 1 0.583334 0.359376 0.473958 1\n Si Si20 1 0.250000 0.234375 0.265625 1\n Si Si21 1 0.916666 0.734374 0.432292 1\n Si Si22 1 0.916666 0.859374 0.307292 1\n Si Si23 1 0.583334 0.484376 0.348958 1\n Si Si24 1 0.250000 0.109375 0.390625 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86697465\n_cell_length_b 8.64681819\n_cell_length_c 30.20203753\n_cell_angle_alpha 86.71745780\n_cell_angle_beta 86.32950349\n_cell_angle_gamma 77.07903362\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si24\n_cell_volume 981.319028368\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.654891 0.667518 0.022697 1\n Si Si2 1 0.339834 0.254999 0.065336 1\n Si Si3 1 0.000810 0.763568 0.234811 1\n Si Si4 1 0.999487 0.890554 0.110473 1\n Si Si5 1 0.666519 0.516808 0.150151 1\n Si Si6 1 0.333323 0.141092 0.192263 1\n Si Si7 1 0.584168 0.607998 0.223668 1\n Si Si8 1 0.223119 0.516684 0.037078 1\n Si Si9 1 0.916258 0.984265 0.183218 1\n Si Si10 1 0.918368 0.104614 0.058647 1\n Si Si11 1 0.582475 0.736545 0.098508 1\n Si Si12 1 0.250485 0.359515 0.139516 1\n Si Si13 1 0.665832 0.392002 0.276332 1\n Si Si14 1 0.333742 0.015735 0.316782 1\n Si Si15 1 0.026881 0.483316 0.462922 1\n Si Si16 1 0.999515 0.640485 0.360484 1\n Si Si17 1 0.667525 0.263455 0.401492 1\n Si Si18 1 0.331632 0.895386 0.441353 1\n Si Si19 1 0.595109 0.332482 0.477303 1\n Si Si20 1 0.249190 0.236432 0.265189 1\n Si Si21 1 0.910166 0.745001 0.434664 1\n Si Si22 1 0.916677 0.858908 0.307737 1\n Si Si23 1 0.583481 0.483192 0.349849 1\n Si Si24 1 0.250514 0.109446 0.389527 1\n", "surface_energy": 1.5815966627478346, "surface_energy_EV_PER_ANG2": 0.09871550378616417, "tasks": { "OUC": 2043, "slab": 2048 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86697465\n_cell_length_b 6.69779657\n_cell_length_c 29.70279592\n_cell_angle_alpha 92.15381448\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.77865488\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si18\n_cell_volume 735.989271276\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.256944 0.513889 0.409722 1\n Si Si2 1 0.701389 0.402778 0.298611 1\n Si Si3 1 0.979167 0.958333 0.354167 1\n Si Si4 1 0.243056 0.486111 0.256944 1\n Si Si5 1 0.520833 0.041667 0.312500 1\n Si Si6 1 0.798611 0.597222 0.368056 1\n Si Si7 1 0.090278 0.180555 0.576389 1\n Si Si8 1 0.534722 0.069444 0.465278 1\n Si Si9 1 0.812500 0.625000 0.520833 1\n Si Si10 1 0.076389 0.152778 0.423611 1\n Si Si11 1 0.354167 0.708333 0.479167 1\n Si Si12 1 0.631944 0.263889 0.534722 1\n Si Si13 1 0.923611 0.847222 0.743056 1\n Si Si14 1 0.368056 0.736111 0.631944 1\n Si Si15 1 0.645833 0.291667 0.687500 1\n Si Si16 1 0.909722 0.819444 0.590278 1\n Si Si17 1 0.187500 0.375000 0.645833 1\n Si Si18 1 0.465278 0.930555 0.701389 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86697465\n_cell_length_b 6.69779657\n_cell_length_c 29.70279592\n_cell_angle_alpha 92.15381448\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.77865488\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si18\n_cell_volume 735.989271276\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.257194 0.514388 0.410123 1\n Si Si2 1 0.708947 0.417895 0.293338 1\n Si Si3 1 0.982392 0.964783 0.354313 1\n Si Si4 1 0.316644 0.633286 0.291807 1\n Si Si5 1 0.508350 0.016702 0.309211 1\n Si Si6 1 0.800006 0.600011 0.367921 1\n Si Si7 1 0.089048 0.178095 0.576050 1\n Si Si8 1 0.534689 0.069378 0.465277 1\n Si Si9 1 0.812151 0.624303 0.520669 1\n Si Si10 1 0.077619 0.155238 0.423950 1\n Si Si11 1 0.354516 0.709030 0.479331 1\n Si Si12 1 0.631977 0.263955 0.534723 1\n Si Si13 1 0.850023 0.700047 0.708193 1\n Si Si14 1 0.366661 0.733322 0.632079 1\n Si Si15 1 0.658316 0.316632 0.690789 1\n Si Si16 1 0.909472 0.818945 0.589877 1\n Si Si17 1 0.184275 0.368550 0.645687 1\n Si Si18 1 0.457720 0.915438 0.706662 1\n", "surface_energy": 1.5214641266582059, "surface_energy_EV_PER_ANG2": 0.09496232591607794, "tasks": { "OUC": 2310, "slab": 2534 } }, { "area_fraction": 0.4145697179313192, "initial_structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86697424\n_cell_length_b 7.73394985\n_cell_length_c 37.88845900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000144\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si24\n_cell_volume 981.318979193\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.333334 0.208334 0.052083 1\n Si Si2 1 0.333334 0.958334 0.052083 1\n Si Si3 1 0.000000 0.500000 0.218750 1\n Si Si4 1 0.000000 0.000000 0.218750 1\n Si Si5 1 0.666666 0.166666 0.135417 1\n Si Si6 1 0.666666 0.666666 0.135417 1\n Si Si7 1 0.666666 0.166666 0.197917 1\n Si Si8 1 0.666666 0.666666 0.197917 1\n Si Si9 1 0.333334 0.333334 0.114583 1\n Si Si10 1 0.333334 0.833334 0.114583 1\n Si Si11 1 0.000000 0.708334 0.031250 1\n Si Si12 1 0.000000 0.458334 0.031250 1\n Si Si13 1 0.333334 0.333334 0.302083 1\n Si Si14 1 0.333334 0.833334 0.302083 1\n Si Si15 1 0.000000 0.291666 0.468750 1\n Si Si16 1 0.000000 0.541666 0.468750 1\n Si Si17 1 0.666666 0.166666 0.385417 1\n Si Si18 1 0.666666 0.666666 0.385417 1\n Si Si19 1 0.666666 0.041666 0.447917 1\n Si Si20 1 0.666666 0.791666 0.447917 1\n Si Si21 1 0.333334 0.333334 0.364583 1\n Si Si22 1 0.333334 0.833334 0.364583 1\n Si Si23 1 0.000000 0.500000 0.281250 1\n Si Si24 1 0.000000 0.000000 0.281250 1\n", "is_reconstructed": true, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86697424\n_cell_length_b 7.73394985\n_cell_length_c 37.88845900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000144\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si24\n_cell_volume 981.318979193\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.165545 0.168428 0.055497 1\n Si Si2 1 0.458210 0.961118 0.055350 1\n Si Si3 1 0.001848 0.502048 0.218661 1\n Si Si4 1 0.998353 0.998104 0.218781 1\n Si Si5 1 0.664626 0.165846 0.138799 1\n Si Si6 1 0.660742 0.662680 0.131765 1\n Si Si7 1 0.668537 0.168328 0.199951 1\n Si Si8 1 0.664514 0.664807 0.195985 1\n Si Si9 1 0.314004 0.315396 0.114485 1\n Si Si10 1 0.341216 0.843365 0.114407 1\n Si Si11 1 0.160723 0.664369 0.020658 1\n Si Si12 1 0.496549 0.500249 0.036690 1\n Si Si13 1 0.335486 0.335193 0.304015 1\n Si Si14 1 0.331463 0.831672 0.300049 1\n Si Si15 1 0.839277 0.335631 0.479342 1\n Si Si16 1 0.503451 0.499751 0.463310 1\n Si Si17 1 0.658784 0.156635 0.385593 1\n Si Si18 1 0.685996 0.684604 0.385515 1\n Si Si19 1 0.541790 0.038882 0.444650 1\n Si Si20 1 0.834455 0.831572 0.444503 1\n Si Si21 1 0.339258 0.337320 0.368235 1\n Si Si22 1 0.335374 0.834154 0.361201 1\n Si Si23 1 0.998152 0.497952 0.281339 1\n Si Si24 1 0.001647 0.001896 0.281219 1\n", "surface_energy": 1.3033220143041493, "surface_energy_EV_PER_ANG2": 0.08134696554942418, "tasks": { "OUC": 788, "slab": 2050 } } ], "weighted_surface_energy": 1.327373927713925, "weighted_surface_energy_EV_PER_ANG2": 0.08284816797681306 }, { "cohesive_energy": 5.691615657955246, "e_above_hull": 0, "material_id": "mp-72", "polymorph": 0, "pretty_formula": "Ti", "shape_factor": 5.017363572709828, "spacegroup": { "number": 191, "symbol": "P6/mmm" }, "surface_anisotropy": 0.038420104360740524, "surfaces": [ { "area_fraction": 0.16982307447625763, "initial_structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.83025300\n_cell_length_b 7.93108800\n_cell_length_c 27.47495900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti18\n_cell_volume 616.730009178\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.000000 0.500000 0.083333 1\n Ti Ti2 1 0.000000 0.000000 0.000000 1\n Ti Ti3 1 0.500000 0.333333 0.000000 1\n Ti Ti4 1 0.500000 0.833333 0.083333 1\n Ti Ti5 1 0.500000 0.666667 0.000000 1\n Ti Ti6 1 0.500000 0.166667 0.083333 1\n Ti Ti7 1 0.000000 0.500000 0.250000 1\n Ti Ti8 1 0.000000 0.000000 0.166667 1\n Ti Ti9 1 0.500000 0.333333 0.166667 1\n Ti Ti10 1 0.500000 0.833333 0.250000 1\n Ti Ti11 1 0.500000 0.666667 0.166667 1\n Ti Ti12 1 0.500000 0.166667 0.250000 1\n Ti Ti13 1 0.000000 0.500000 0.416667 1\n Ti Ti14 1 0.000000 0.000000 0.333333 1\n Ti Ti15 1 0.500000 0.333333 0.333333 1\n Ti Ti16 1 0.500000 0.833333 0.416667 1\n Ti Ti17 1 0.500000 0.666667 0.333333 1\n Ti Ti18 1 0.500000 0.166667 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.83025300\n_cell_length_b 7.93108800\n_cell_length_c 27.47495900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti18\n_cell_volume 616.730009178\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.000000 0.500000 0.079348 1\n Ti Ti2 1 0.000000 0.000000 0.007260 1\n Ti Ti3 1 0.500000 0.334105 0.001491 1\n Ti Ti4 1 0.500000 0.832550 0.082455 1\n Ti Ti5 1 0.500000 0.665895 0.001491 1\n Ti Ti6 1 0.500000 0.167450 0.082455 1\n Ti Ti7 1 0.000000 0.500000 0.247926 1\n Ti Ti8 1 0.000000 0.000000 0.168741 1\n Ti Ti9 1 0.500000 0.335360 0.166965 1\n Ti Ti10 1 0.500000 0.835360 0.249702 1\n Ti Ti11 1 0.500000 0.664640 0.166965 1\n Ti Ti12 1 0.500000 0.164640 0.249702 1\n Ti Ti13 1 0.000000 0.500000 0.409407 1\n Ti Ti14 1 0.000000 0.000000 0.337318 1\n Ti Ti15 1 0.500000 0.332550 0.334211 1\n Ti Ti16 1 0.500000 0.834105 0.415176 1\n Ti Ti17 1 0.500000 0.667450 0.334211 1\n Ti Ti18 1 0.500000 0.165895 0.415176 1\n", "surface_energy": 2.035417074976807, "surface_energy_EV_PER_ANG2": 0.12704074730545348, "tasks": { "OUC": 42, "slab": 80 } }, { "area_fraction": 0.050516795206548996, "initial_structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.82963200\n_cell_length_b 12.11365682\n_cell_length_c 27.46731800\n_cell_angle_alpha 79.10816092\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti27\n_cell_volume 924.541936087\n_cell_formula_units_Z 27\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.000000 0.666667 0.111111 1\n Ti Ti2 1 0.000000 0.333333 0.055556 1\n Ti Ti3 1 0.000000 0.000000 0.000000 1\n Ti Ti4 1 0.500000 0.555552 0.037037 1\n Ti Ti5 1 0.500000 0.222218 0.148149 1\n Ti Ti6 1 0.500000 0.888885 0.092593 1\n Ti Ti7 1 0.500000 0.777782 0.018518 1\n Ti Ti8 1 0.500000 0.444448 0.129629 1\n Ti Ti9 1 0.500000 0.111115 0.074074 1\n Ti Ti10 1 0.000000 0.666667 0.277778 1\n Ti Ti11 1 0.000000 0.333333 0.222222 1\n Ti Ti12 1 0.000000 0.000000 0.166667 1\n Ti Ti13 1 0.500000 0.555552 0.203704 1\n Ti Ti14 1 0.500000 0.222218 0.314815 1\n Ti Ti15 1 0.500000 0.888885 0.259260 1\n Ti Ti16 1 0.500000 0.777782 0.185185 1\n Ti Ti17 1 0.500000 0.444448 0.296296 1\n Ti Ti18 1 0.500000 0.111115 0.240740 1\n Ti Ti19 1 0.000000 0.666667 0.444444 1\n Ti Ti20 1 0.000000 0.333333 0.388889 1\n Ti Ti21 1 0.000000 0.000000 0.333333 1\n Ti Ti22 1 0.500000 0.555552 0.370371 1\n Ti Ti23 1 0.500000 0.222218 0.481482 1\n Ti Ti24 1 0.500000 0.888885 0.425926 1\n Ti Ti25 1 0.500000 0.777782 0.351851 1\n Ti Ti26 1 0.500000 0.444448 0.462963 1\n Ti Ti27 1 0.500000 0.111115 0.407407 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.82963200\n_cell_length_b 12.11365682\n_cell_length_c 27.46731800\n_cell_angle_alpha 79.10816092\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti27\n_cell_volume 924.541936087\n_cell_formula_units_Z 27\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.000000 0.666826 0.105799 1\n Ti Ti2 1 0.000000 0.333568 0.061230 1\n Ti Ti3 1 0.000000 0.994001 0.010094 1\n Ti Ti4 1 0.500000 0.555466 0.036951 1\n Ti Ti5 1 0.500000 0.222100 0.147397 1\n Ti Ti6 1 0.500000 0.889958 0.092151 1\n Ti Ti7 1 0.500000 0.782574 0.017291 1\n Ti Ti8 1 0.500000 0.445745 0.128051 1\n Ti Ti9 1 0.500000 0.109946 0.076048 1\n Ti Ti10 1 0.000000 0.665120 0.275579 1\n Ti Ti11 1 0.000000 0.333712 0.223545 1\n Ti Ti12 1 0.000000 0.998882 0.169685 1\n Ti Ti13 1 0.500000 0.557213 0.202591 1\n Ti Ti14 1 0.500000 0.223294 0.313965 1\n Ti Ti15 1 0.500000 0.889441 0.259174 1\n Ti Ti16 1 0.500000 0.776105 0.185602 1\n Ti Ti17 1 0.500000 0.444514 0.295322 1\n Ti Ti18 1 0.500000 0.110424 0.241333 1\n Ti Ti19 1 0.000000 0.666412 0.436435 1\n Ti Ti20 1 0.000000 0.330560 0.391742 1\n Ti Ti21 1 0.000000 0.999690 0.337278 1\n Ti Ti22 1 0.500000 0.555761 0.370281 1\n Ti Ti23 1 0.500000 0.224771 0.476284 1\n Ti Ti24 1 0.500000 0.889917 0.425822 1\n Ti Ti25 1 0.500000 0.779565 0.352607 1\n Ti Ti26 1 0.500000 0.440758 0.460910 1\n Ti Ti27 1 0.500000 0.113678 0.406835 1\n", "surface_energy": 2.138851987454173, "surface_energy_EV_PER_ANG2": 0.13349664705206854, "tasks": { "OUC": 32, "slab": 97 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57788141\n_cell_length_b 7.27950502\n_cell_length_c 38.96899137\n_cell_angle_alpha 89.52655605\n_cell_angle_beta 90.00001157\n_cell_angle_gamma 71.67319869\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti36\n_cell_volume 1232.71517561\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.000000 0.000000 0.000000 1\n Ti Ti2 1 0.833333 0.333333 0.041667 1\n Ti Ti3 1 0.666667 0.666667 0.083333 1\n Ti Ti4 1 0.500000 0.000000 0.125000 1\n Ti Ti5 1 0.333333 0.333333 0.166667 1\n Ti Ti6 1 0.166667 0.666667 0.208333 1\n Ti Ti7 1 0.472225 0.055550 0.048612 1\n Ti Ti8 1 0.305559 0.388883 0.090279 1\n Ti Ti9 1 0.138892 0.722216 0.131945 1\n Ti Ti10 1 0.972225 0.055550 0.173612 1\n Ti Ti11 1 0.805559 0.388883 0.215279 1\n Ti Ti12 1 0.638892 0.722216 0.006945 1\n Ti Ti13 1 0.027775 0.944450 0.076388 1\n Ti Ti14 1 0.861108 0.277784 0.118055 1\n Ti Ti15 1 0.694441 0.611117 0.159721 1\n Ti Ti16 1 0.527775 0.944450 0.201388 1\n Ti Ti17 1 0.361108 0.277784 0.243055 1\n Ti Ti18 1 0.194441 0.611117 0.034721 1\n Ti Ti19 1 0.000000 0.000000 0.250000 1\n Ti Ti20 1 0.833333 0.333333 0.291667 1\n Ti Ti21 1 0.666667 0.666667 0.333333 1\n Ti Ti22 1 0.500000 0.000000 0.375000 1\n Ti Ti23 1 0.333333 0.333333 0.416667 1\n Ti Ti24 1 0.166667 0.666667 0.458333 1\n Ti Ti25 1 0.472225 0.055550 0.298612 1\n Ti Ti26 1 0.305559 0.388883 0.340279 1\n Ti Ti27 1 0.138892 0.722216 0.381945 1\n Ti Ti28 1 0.972225 0.055550 0.423612 1\n Ti Ti29 1 0.805559 0.388883 0.465279 1\n Ti Ti30 1 0.638892 0.722216 0.256945 1\n Ti Ti31 1 0.027775 0.944450 0.326388 1\n Ti Ti32 1 0.861108 0.277784 0.368055 1\n Ti Ti33 1 0.694441 0.611117 0.409721 1\n Ti Ti34 1 0.527775 0.944450 0.451388 1\n Ti Ti35 1 0.361108 0.277784 0.493055 1\n Ti Ti36 1 0.194441 0.611117 0.284721 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57788141\n_cell_length_b 7.27950502\n_cell_length_c 38.96899137\n_cell_angle_alpha 89.52655605\n_cell_angle_beta 90.00001157\n_cell_angle_gamma 71.67319869\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti36\n_cell_volume 1232.71517561\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.001991 0.996018 0.004054 1\n Ti Ti2 1 0.834132 0.331735 0.045022 1\n Ti Ti3 1 0.667736 0.664528 0.083328 1\n Ti Ti4 1 0.501304 0.997392 0.124796 1\n Ti Ti5 1 0.334175 0.331649 0.166911 1\n Ti Ti6 1 0.167345 0.665312 0.208371 1\n Ti Ti7 1 0.463372 0.073256 0.046360 1\n Ti Ti8 1 0.304018 0.391965 0.091284 1\n Ti Ti9 1 0.137570 0.724860 0.131591 1\n Ti Ti10 1 0.973311 0.053378 0.173776 1\n Ti Ti11 1 0.805970 0.388060 0.215149 1\n Ti Ti12 1 0.634642 0.730716 0.010057 1\n Ti Ti13 1 0.026971 0.946059 0.074356 1\n Ti Ti14 1 0.862133 0.275734 0.118486 1\n Ti Ti15 1 0.694190 0.611620 0.159357 1\n Ti Ti16 1 0.528723 0.942554 0.201316 1\n Ti Ti17 1 0.361462 0.277077 0.242974 1\n Ti Ti18 1 0.202034 0.595931 0.034791 1\n Ti Ti19 1 0.000787 0.998426 0.250119 1\n Ti Ti20 1 0.833861 0.332278 0.291871 1\n Ti Ti21 1 0.667942 0.664117 0.333802 1\n Ti Ti22 1 0.499191 0.001617 0.375380 1\n Ti Ti23 1 0.336581 0.326837 0.418389 1\n Ti Ti24 1 0.173284 0.653433 0.456673 1\n Ti Ti25 1 0.472425 0.055150 0.298525 1\n Ti Ti26 1 0.306138 0.387726 0.340293 1\n Ti Ti27 1 0.138545 0.722909 0.381341 1\n Ti Ti28 1 0.976063 0.047874 0.425153 1\n Ti Ti29 1 0.799429 0.401143 0.462086 1\n Ti Ti30 1 0.639454 0.721091 0.256981 1\n Ti Ti31 1 0.026891 0.946218 0.325964 1\n Ti Ti32 1 0.861681 0.276637 0.368398 1\n Ti Ti33 1 0.689523 0.620953 0.408674 1\n Ti Ti34 1 0.527073 0.945854 0.450475 1\n Ti Ti35 1 0.355066 0.289867 0.489120 1\n Ti Ti36 1 0.194987 0.610025 0.284776 1\n", "surface_energy": 2.263788852611296, "surface_energy_EV_PER_ANG2": 0.14129459318836224, "tasks": { "OUC": 34, "slab": 94 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.93166001\n_cell_length_b 7.28067118\n_cell_length_c 38.34462297\n_cell_angle_alpha 94.05992753\n_cell_angle_beta 89.99523444\n_cell_angle_gamma 56.99127765\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti54\n_cell_volume 1850.26133842\n_cell_formula_units_Z 54\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.777775 0.444445 0.027778 1\n Ti Ti2 1 0.555557 0.888888 0.055556 1\n Ti Ti3 1 0.000000 0.000000 0.000000 1\n Ti Ti4 1 0.333334 0.333332 0.083333 1\n Ti Ti5 1 0.111108 0.777780 0.111111 1\n Ti Ti6 1 0.888892 0.222219 0.138889 1\n Ti Ti7 1 0.666666 0.666668 0.166667 1\n Ti Ti8 1 0.444443 0.111112 0.194444 1\n Ti Ti9 1 0.222225 0.555555 0.222222 1\n Ti Ti10 1 0.888875 0.555550 0.097222 1\n Ti Ti11 1 0.666651 0.999996 0.125000 1\n Ti Ti12 1 0.111093 0.111108 0.069444 1\n Ti Ti13 1 0.444425 0.444442 0.152778 1\n Ti Ti14 1 0.222207 0.888884 0.180556 1\n Ti Ti15 1 0.999985 0.333329 0.208334 1\n Ti Ti16 1 0.777758 0.777776 0.236112 1\n Ti Ti17 1 0.555542 0.222217 0.013889 1\n Ti Ti18 1 0.333316 0.666664 0.041667 1\n Ti Ti19 1 0.555575 0.555558 0.097222 1\n Ti Ti20 1 0.333350 0.000004 0.125000 1\n Ti Ti21 1 0.777793 0.111115 0.069444 1\n Ti Ti22 1 0.111125 0.444450 0.152778 1\n Ti Ti23 1 0.888907 0.888892 0.180556 1\n Ti Ti24 1 0.666684 0.333337 0.208333 1\n Ti Ti25 1 0.444458 0.777784 0.236111 1\n Ti Ti26 1 0.222242 0.222224 0.013889 1\n Ti Ti27 1 0.000015 0.666671 0.041667 1\n Ti Ti28 1 0.777775 0.444445 0.277778 1\n Ti Ti29 1 0.555557 0.888888 0.305556 1\n Ti Ti30 1 0.000000 0.000000 0.250000 1\n Ti Ti31 1 0.333334 0.333332 0.333333 1\n Ti Ti32 1 0.111108 0.777780 0.361111 1\n Ti Ti33 1 0.888892 0.222219 0.388889 1\n Ti Ti34 1 0.666666 0.666668 0.416667 1\n Ti Ti35 1 0.444443 0.111112 0.444444 1\n Ti Ti36 1 0.222225 0.555555 0.472222 1\n Ti Ti37 1 0.888875 0.555550 0.347222 1\n Ti Ti38 1 0.666651 0.999996 0.375000 1\n Ti Ti39 1 0.111093 0.111108 0.319444 1\n Ti Ti40 1 0.444425 0.444442 0.402778 1\n Ti Ti41 1 0.222207 0.888884 0.430556 1\n Ti Ti42 1 0.999985 0.333329 0.458334 1\n Ti Ti43 1 0.777758 0.777776 0.486112 1\n Ti Ti44 1 0.555542 0.222217 0.263889 1\n Ti Ti45 1 0.333316 0.666664 0.291667 1\n Ti Ti46 1 0.555575 0.555558 0.347222 1\n Ti Ti47 1 0.333350 0.000004 0.375000 1\n Ti Ti48 1 0.777793 0.111115 0.319444 1\n Ti Ti49 1 0.111125 0.444450 0.402778 1\n Ti Ti50 1 0.888907 0.888892 0.430556 1\n Ti Ti51 1 0.666684 0.333337 0.458333 1\n Ti Ti52 1 0.444458 0.777784 0.486111 1\n Ti Ti53 1 0.222242 0.222224 0.263889 1\n Ti Ti54 1 0.000015 0.666671 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.93166001\n_cell_length_b 7.28067118\n_cell_length_c 38.34462297\n_cell_angle_alpha 94.05992753\n_cell_angle_beta 89.99523444\n_cell_angle_gamma 56.99127765\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti54\n_cell_volume 1850.26133842\n_cell_formula_units_Z 54\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.784979 0.429694 0.029061 1\n Ti Ti2 1 0.552427 0.895123 0.056096 1\n Ti Ti3 1 0.999992 0.999656 0.007617 1\n Ti Ti4 1 0.330348 0.339201 0.081527 1\n Ti Ti5 1 0.113769 0.772414 0.111550 1\n Ti Ti6 1 0.888984 0.221837 0.139693 1\n Ti Ti7 1 0.667050 0.665712 0.166776 1\n Ti Ti8 1 0.444077 0.111708 0.194117 1\n Ti Ti9 1 0.222811 0.554392 0.222512 1\n Ti Ti10 1 0.886790 0.560867 0.095328 1\n Ti Ti11 1 0.663289 0.999609 0.125668 1\n Ti Ti12 1 0.109269 0.112215 0.070569 1\n Ti Ti13 1 0.445017 0.444088 0.152428 1\n Ti Ti14 1 0.221364 0.888275 0.180400 1\n Ti Ti15 1 0.999589 0.334019 0.208039 1\n Ti Ti16 1 0.777845 0.777842 0.236019 1\n Ti Ti17 1 0.562988 0.215623 0.017422 1\n Ti Ti18 1 0.330265 0.668517 0.040662 1\n Ti Ti19 1 0.552231 0.560899 0.095358 1\n Ti Ti20 1 0.336969 0.999759 0.125665 1\n Ti Ti21 1 0.778141 0.112389 0.070556 1\n Ti Ti22 1 0.110697 0.444167 0.152438 1\n Ti Ti23 1 0.890466 0.888242 0.180407 1\n Ti Ti24 1 0.666387 0.333993 0.208038 1\n Ti Ti25 1 0.444319 0.777823 0.236029 1\n Ti Ti26 1 0.221040 0.215542 0.017436 1\n Ti Ti27 1 0.001321 0.668501 0.040663 1\n Ti Ti28 1 0.778170 0.443754 0.278306 1\n Ti Ti29 1 0.555762 0.888557 0.305505 1\n Ti Ti30 1 0.999999 0.000024 0.249761 1\n Ti Ti31 1 0.334136 0.332013 0.333662 1\n Ti Ti32 1 0.110023 0.780102 0.360615 1\n Ti Ti33 1 0.888508 0.223341 0.391653 1\n Ti Ti34 1 0.670009 0.660012 0.418087 1\n Ti Ti35 1 0.449082 0.101894 0.443136 1\n Ti Ti36 1 0.218580 0.562295 0.467090 1\n Ti Ti37 1 0.888645 0.554747 0.347021 1\n Ti Ti38 1 0.665872 0.999814 0.373742 1\n Ti Ti39 1 0.108849 0.112234 0.319115 1\n Ti Ti40 1 0.448116 0.441757 0.403971 1\n Ti Ti41 1 0.223208 0.891832 0.429242 1\n Ti Ti42 1 0.008522 0.330298 0.459914 1\n Ti Ti43 1 0.773303 0.787552 0.481469 1\n Ti Ti44 1 0.554981 0.223088 0.263778 1\n Ti Ti45 1 0.332864 0.667007 0.291862 1\n Ti Ti46 1 0.556763 0.554643 0.347032 1\n Ti Ti47 1 0.334475 0.999767 0.373755 1\n Ti Ti48 1 0.779038 0.112218 0.319112 1\n Ti Ti49 1 0.110270 0.441835 0.403925 1\n Ti Ti50 1 0.885056 0.891860 0.429189 1\n Ti Ti51 1 0.661439 0.330025 0.459900 1\n Ti Ti52 1 0.439560 0.787208 0.481447 1\n Ti Ti53 1 0.222082 0.223020 0.263788 1\n Ti Ti54 1 0.000263 0.666997 0.291856 1\n", "surface_energy": 2.1434230139470034, "surface_energy_EV_PER_ANG2": 0.1337819480985918, "tasks": { "OUC": 41, "slab": 93 } }, { "area_fraction": 0.08704606007174853, "initial_structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.38342177\n_cell_length_b 7.28101261\n_cell_length_c 21.53068378\n_cell_angle_alpha 98.12439958\n_cell_angle_beta 94.90493385\n_cell_angle_gamma 98.10577911\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti24\n_cell_volume 822.316663826\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.000000 0.000000 0.000000 1\n Ti Ti2 1 0.250000 0.750000 0.062500 1\n Ti Ti3 1 0.500000 0.500000 0.125000 1\n Ti Ti4 1 0.750000 0.250000 0.187500 1\n Ti Ti5 1 0.791663 0.874992 0.114580 1\n Ti Ti6 1 0.041663 0.624992 0.177080 1\n Ti Ti7 1 0.291663 0.374992 0.239580 1\n Ti Ti8 1 0.541663 0.124992 0.052080 1\n Ti Ti9 1 0.208337 0.125008 0.135420 1\n Ti Ti10 1 0.458337 0.875008 0.197920 1\n Ti Ti11 1 0.708337 0.625008 0.010420 1\n Ti Ti12 1 0.958337 0.375008 0.072920 1\n Ti Ti13 1 0.000000 0.000000 0.250000 1\n Ti Ti14 1 0.250000 0.750000 0.312500 1\n Ti Ti15 1 0.500000 0.500000 0.375000 1\n Ti Ti16 1 0.750000 0.250000 0.437500 1\n Ti Ti17 1 0.791663 0.874992 0.364580 1\n Ti Ti18 1 0.041663 0.624992 0.427080 1\n Ti Ti19 1 0.291663 0.374992 0.489580 1\n Ti Ti20 1 0.541663 0.124992 0.302080 1\n Ti Ti21 1 0.208337 0.125008 0.385420 1\n Ti Ti22 1 0.458337 0.875008 0.447920 1\n Ti Ti23 1 0.708337 0.625008 0.260420 1\n Ti Ti24 1 0.958337 0.375008 0.322920 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.38342177\n_cell_length_b 7.28101261\n_cell_length_c 21.53068378\n_cell_angle_alpha 98.12439958\n_cell_angle_beta 94.90493385\n_cell_angle_gamma 98.10577911\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti24\n_cell_volume 822.316663826\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.979764 0.000112 0.013000 1\n Ti Ti2 1 0.244729 0.760770 0.064476 1\n Ti Ti3 1 0.510691 0.493614 0.123252 1\n Ti Ti4 1 0.756853 0.254718 0.187715 1\n Ti Ti5 1 0.783822 0.864459 0.112605 1\n Ti Ti6 1 0.058532 0.628374 0.174331 1\n Ti Ti7 1 0.288407 0.374848 0.239082 1\n Ti Ti8 1 0.542228 0.138905 0.052177 1\n Ti Ti9 1 0.213471 0.118822 0.135243 1\n Ti Ti10 1 0.469687 0.877631 0.200196 1\n Ti Ti11 1 0.691656 0.595773 0.014613 1\n Ti Ti12 1 0.977082 0.379302 0.072696 1\n Ti Ti13 1 0.010570 0.001094 0.251881 1\n Ti Ti14 1 0.250663 0.751718 0.313148 1\n Ti Ti15 1 0.510665 0.491453 0.367368 1\n Ti Ti16 1 0.751674 0.249000 0.431269 1\n Ti Ti17 1 0.787829 0.871452 0.362225 1\n Ti Ti18 1 0.948533 0.645586 0.440745 1\n Ti Ti19 1 0.275580 0.429503 0.469490 1\n Ti Ti20 1 0.558236 0.128066 0.299929 1\n Ti Ti21 1 0.234108 0.116834 0.387671 1\n Ti Ti22 1 0.446422 0.819601 0.444109 1\n Ti Ti23 1 0.719447 0.619634 0.256594 1\n Ti Ti24 1 0.989353 0.388731 0.336183 1\n", "surface_energy": 2.101264869212902, "surface_energy_EV_PER_ANG2": 0.13115064354785608, "tasks": { "OUC": 36, "slab": 98 } }, { "area_fraction": 0.013660297124215714, "initial_structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57833662\n_cell_length_b 4.57833662\n_cell_length_c 22.64521700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000897\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti12\n_cell_volume 411.076377642\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.000000 0.000000 0.000000 1\n Ti Ti2 1 0.333333 0.666667 0.062500 1\n Ti Ti3 1 0.666667 0.333333 0.062500 1\n Ti Ti4 1 0.000000 0.000000 0.125000 1\n Ti Ti5 1 0.333333 0.666667 0.187500 1\n Ti Ti6 1 0.666667 0.333333 0.187500 1\n Ti Ti7 1 0.000000 0.000000 0.250000 1\n Ti Ti8 1 0.333333 0.666667 0.312500 1\n Ti Ti9 1 0.666667 0.333333 0.312500 1\n Ti Ti10 1 0.000000 0.000000 0.375000 1\n Ti Ti11 1 0.333333 0.666667 0.437500 1\n Ti Ti12 1 0.666667 0.333333 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57833662\n_cell_length_b 4.57833662\n_cell_length_c 22.64521700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000897\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti12\n_cell_volume 411.076377642\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.000000 0.000000 0.007048 1\n Ti Ti2 1 0.333333 0.666667 0.063684 1\n Ti Ti3 1 0.666667 0.333333 0.063684 1\n Ti Ti4 1 0.000000 0.000000 0.124561 1\n Ti Ti5 1 0.333333 0.666667 0.188535 1\n Ti Ti6 1 0.666667 0.333333 0.188535 1\n Ti Ti7 1 0.000000 0.000000 0.250557 1\n Ti Ti8 1 0.333333 0.666667 0.311946 1\n Ti Ti9 1 0.666667 0.333333 0.311946 1\n Ti Ti10 1 0.000000 0.000000 0.377663 1\n Ti Ti11 1 0.333333 0.666667 0.430920 1\n Ti Ti12 1 0.666667 0.333333 0.430920 1\n", "surface_energy": 2.152215199900508, "surface_energy_EV_PER_ANG2": 0.13433071320806916, "tasks": { "OUC": 37, "slab": 64 } }, { "area_fraction": 0.17779230204967036, "initial_structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.93128363\n_cell_length_b 5.38267808\n_cell_length_c 29.12396821\n_cell_angle_alpha 97.25332689\n_cell_angle_beta 89.99999424\n_cell_angle_gamma 90.00000580\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti36\n_cell_volume 1233.39750765\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.000000 0.666667 0.166667 1\n Ti Ti2 1 0.000000 0.333333 0.083333 1\n Ti Ti3 1 0.000000 0.000000 0.000000 1\n Ti Ti4 1 0.500000 0.333333 0.208333 1\n Ti Ti5 1 0.500000 0.000000 0.125000 1\n Ti Ti6 1 0.500000 0.666667 0.041667 1\n Ti Ti7 1 0.333331 0.500000 0.125000 1\n Ti Ti8 1 0.333331 0.166667 0.041667 1\n Ti Ti9 1 0.333331 0.833333 0.208333 1\n Ti Ti10 1 0.833331 0.166667 0.166667 1\n Ti Ti11 1 0.833331 0.833333 0.083333 1\n Ti Ti12 1 0.833331 0.500000 0.000000 1\n Ti Ti13 1 0.166669 0.833333 0.083333 1\n Ti Ti14 1 0.166669 0.500000 0.000000 1\n Ti Ti15 1 0.166669 0.166667 0.166667 1\n Ti Ti16 1 0.666669 0.500000 0.125000 1\n Ti Ti17 1 0.666669 0.166667 0.041667 1\n Ti Ti18 1 0.666669 0.833333 0.208333 1\n Ti Ti19 1 0.000000 0.666667 0.416667 1\n Ti Ti20 1 0.000000 0.333333 0.333333 1\n Ti Ti21 1 0.000000 0.000000 0.250000 1\n Ti Ti22 1 0.500000 0.333333 0.458333 1\n Ti Ti23 1 0.500000 0.000000 0.375000 1\n Ti Ti24 1 0.500000 0.666667 0.291667 1\n Ti Ti25 1 0.333331 0.500000 0.375000 1\n Ti Ti26 1 0.333331 0.166667 0.291667 1\n Ti Ti27 1 0.333331 0.833333 0.458333 1\n Ti Ti28 1 0.833331 0.166667 0.416667 1\n Ti Ti29 1 0.833331 0.833333 0.333333 1\n Ti Ti30 1 0.833331 0.500000 0.250000 1\n Ti Ti31 1 0.166669 0.833333 0.333333 1\n Ti Ti32 1 0.166669 0.500000 0.250000 1\n Ti Ti33 1 0.166669 0.166667 0.416667 1\n Ti Ti34 1 0.666669 0.500000 0.375000 1\n Ti Ti35 1 0.666669 0.166667 0.291667 1\n Ti Ti36 1 0.666669 0.833333 0.458333 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.93128363\n_cell_length_b 5.38267808\n_cell_length_c 29.12396821\n_cell_angle_alpha 97.25332689\n_cell_angle_beta 89.99999424\n_cell_angle_gamma 90.00000580\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti36\n_cell_volume 1233.39750765\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.000000 0.667547 0.167255 1\n Ti Ti2 1 0.000000 0.332042 0.082788 1\n Ti Ti3 1 0.000000 0.016468 0.005746 1\n Ti Ti4 1 0.500000 0.333024 0.208074 1\n Ti Ti5 1 0.500000 0.999624 0.123410 1\n Ti Ti6 1 0.500000 0.665403 0.043815 1\n Ti Ti7 1 0.334456 0.499123 0.124943 1\n Ti Ti8 1 0.325012 0.165461 0.041527 1\n Ti Ti9 1 0.332864 0.833098 0.207976 1\n Ti Ti10 1 0.833375 0.167927 0.167129 1\n Ti Ti11 1 0.831698 0.836496 0.084284 1\n Ti Ti12 1 0.838643 0.504191 0.002242 1\n Ti Ti13 1 0.168302 0.836496 0.084284 1\n Ti Ti14 1 0.161357 0.504191 0.002242 1\n Ti Ti15 1 0.166625 0.167927 0.167129 1\n Ti Ti16 1 0.665544 0.499123 0.124943 1\n Ti Ti17 1 0.674987 0.165461 0.041527 1\n Ti Ti18 1 0.667136 0.833098 0.207976 1\n Ti Ti19 1 0.000000 0.667931 0.414519 1\n Ti Ti20 1 0.000000 0.333709 0.334923 1\n Ti Ti21 1 0.000000 0.000309 0.250259 1\n Ti Ti22 1 0.500000 0.316865 0.452587 1\n Ti Ti23 1 0.500000 0.001291 0.375545 1\n Ti Ti24 1 0.500000 0.665787 0.291079 1\n Ti Ti25 1 0.331698 0.496837 0.374049 1\n Ti Ti26 1 0.333375 0.165407 0.291205 1\n Ti Ti27 1 0.338643 0.829142 0.456091 1\n Ti Ti28 1 0.825013 0.167873 0.416807 1\n Ti Ti29 1 0.834456 0.834210 0.333390 1\n Ti Ti30 1 0.832864 0.500235 0.250357 1\n Ti Ti31 1 0.165544 0.834210 0.333390 1\n Ti Ti32 1 0.167136 0.500235 0.250357 1\n Ti Ti33 1 0.174987 0.167873 0.416807 1\n Ti Ti34 1 0.668302 0.496837 0.374049 1\n Ti Ti35 1 0.666625 0.165407 0.291205 1\n Ti Ti36 1 0.661357 0.829142 0.456091 1\n", "surface_energy": 2.0055604698154053, "surface_energy_EV_PER_ANG2": 0.12517724449890874, "tasks": { "OUC": 38, "slab": 65 } }, { "area_fraction": 0.02700481569912131, "initial_structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57833525\n_cell_length_b 2.83065100\n_cell_length_c 27.47000700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000907\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti9\n_cell_volume 308.306981931\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.000000 0.000000 0.000000 1\n Ti Ti2 1 0.333334 0.500000 0.055556 1\n Ti Ti3 1 0.666666 0.500000 0.111111 1\n Ti Ti4 1 0.000000 0.000000 0.166667 1\n Ti Ti5 1 0.333334 0.500000 0.222222 1\n Ti Ti6 1 0.666666 0.500000 0.277778 1\n Ti Ti7 1 0.000000 0.000000 0.333333 1\n Ti Ti8 1 0.333334 0.500000 0.388889 1\n Ti Ti9 1 0.666666 0.500000 0.444444 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57833525\n_cell_length_b 2.83065100\n_cell_length_c 27.47000700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000907\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti9\n_cell_volume 308.306981931\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.975623 0.000000 0.008126 1\n Ti Ti2 1 0.340072 0.500000 0.053310 1\n Ti Ti3 1 0.673265 0.500000 0.108911 1\n Ti Ti4 1 0.993540 0.000000 0.168820 1\n Ti Ti5 1 0.333853 0.500000 0.222049 1\n Ti Ti6 1 0.672315 0.500000 0.275895 1\n Ti Ti7 1 0.989439 0.000000 0.336853 1\n Ti Ti8 1 0.335431 0.500000 0.388190 1\n Ti Ti9 1 0.686462 0.500000 0.437845 1\n", "surface_energy": 2.2190341142135015, "surface_energy_EV_PER_ANG2": 0.1385012220009948, "tasks": { "OUC": 35, "slab": 62 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.11516635\n_cell_length_b 5.38312214\n_cell_length_c 29.12300720\n_cell_angle_alpha 81.88745310\n_cell_angle_beta 83.17707974\n_cell_angle_gamma 49.98122055\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti42\n_cell_volume 1439.0264264\n_cell_formula_units_Z 42\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.428571 0.714286 0.035714 1\n Ti Ti2 1 0.857143 0.428571 0.071428 1\n Ti Ti3 1 0.714286 0.857143 0.142857 1\n Ti Ti4 1 0.000000 0.000000 0.000000 1\n Ti Ti5 1 0.285714 0.142857 0.107143 1\n Ti Ti6 1 0.142857 0.571429 0.178572 1\n Ti Ti7 1 0.571429 0.285714 0.214286 1\n Ti Ti8 1 0.595237 0.547637 0.119045 1\n Ti Ti9 1 0.023809 0.261923 0.154760 1\n Ti Ti10 1 0.880951 0.690494 0.226188 1\n Ti Ti11 1 0.166666 0.833351 0.083331 1\n Ti Ti12 1 0.452380 0.976208 0.190474 1\n Ti Ti13 1 0.309523 0.404780 0.011902 1\n Ti Ti14 1 0.738094 0.119066 0.047617 1\n Ti Ti15 1 0.404763 0.452363 0.130955 1\n Ti Ti16 1 0.833334 0.166649 0.166669 1\n Ti Ti17 1 0.690477 0.595220 0.238098 1\n Ti Ti18 1 0.976191 0.738077 0.095240 1\n Ti Ti19 1 0.261906 0.880934 0.202383 1\n Ti Ti20 1 0.119049 0.309506 0.023812 1\n Ti Ti21 1 0.547620 0.023792 0.059526 1\n Ti Ti22 1 0.428571 0.714286 0.285714 1\n Ti Ti23 1 0.857143 0.428571 0.321428 1\n Ti Ti24 1 0.714286 0.857143 0.392857 1\n Ti Ti25 1 0.000000 0.000000 0.250000 1\n Ti Ti26 1 0.285714 0.142857 0.357143 1\n Ti Ti27 1 0.142857 0.571429 0.428572 1\n Ti Ti28 1 0.571429 0.285714 0.464286 1\n Ti Ti29 1 0.595237 0.547637 0.369045 1\n Ti Ti30 1 0.023809 0.261923 0.404760 1\n Ti Ti31 1 0.880951 0.690494 0.476188 1\n Ti Ti32 1 0.166666 0.833351 0.333331 1\n Ti Ti33 1 0.452380 0.976208 0.440474 1\n Ti Ti34 1 0.309523 0.404780 0.261902 1\n Ti Ti35 1 0.738094 0.119066 0.297617 1\n Ti Ti36 1 0.404763 0.452363 0.380955 1\n Ti Ti37 1 0.833334 0.166649 0.416669 1\n Ti Ti38 1 0.690477 0.595220 0.488098 1\n Ti Ti39 1 0.976191 0.738077 0.345240 1\n Ti Ti40 1 0.261906 0.880934 0.452383 1\n Ti Ti41 1 0.119049 0.309506 0.273812 1\n Ti Ti42 1 0.547620 0.023792 0.309526 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.11516635\n_cell_length_b 5.38312214\n_cell_length_c 29.12300720\n_cell_angle_alpha 81.88745310\n_cell_angle_beta 83.17707974\n_cell_angle_gamma 49.98122055\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti42\n_cell_volume 1439.0264264\n_cell_formula_units_Z 42\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.418291 0.739589 0.039570 1\n Ti Ti2 1 0.857378 0.426466 0.071212 1\n Ti Ti3 1 0.713361 0.859197 0.140478 1\n Ti Ti4 1 0.014975 0.961566 0.008241 1\n Ti Ti5 1 0.289229 0.133896 0.107380 1\n Ti Ti6 1 0.143620 0.567969 0.179480 1\n Ti Ti7 1 0.571674 0.284817 0.213956 1\n Ti Ti8 1 0.594344 0.544267 0.118232 1\n Ti Ti9 1 0.022303 0.266813 0.154929 1\n Ti Ti10 1 0.880522 0.691284 0.225869 1\n Ti Ti11 1 0.163803 0.846990 0.084290 1\n Ti Ti12 1 0.453400 0.973643 0.190831 1\n Ti Ti13 1 0.308414 0.411840 0.014000 1\n Ti Ti14 1 0.740179 0.120033 0.046519 1\n Ti Ti15 1 0.403331 0.449662 0.131331 1\n Ti Ti16 1 0.833610 0.167115 0.166930 1\n Ti Ti17 1 0.690501 0.595841 0.238006 1\n Ti Ti18 1 0.969298 0.752455 0.095413 1\n Ti Ti19 1 0.261608 0.881688 0.202396 1\n Ti Ti20 1 0.119585 0.313966 0.026189 1\n Ti Ti21 1 0.547682 0.014887 0.059832 1\n Ti Ti22 1 0.429410 0.711753 0.286217 1\n Ti Ti23 1 0.857537 0.427870 0.321112 1\n Ti Ti24 1 0.714804 0.854161 0.394003 1\n Ti Ti25 1 0.999868 0.999938 0.250068 1\n Ti Ti26 1 0.285709 0.141670 0.359087 1\n Ti Ti27 1 0.142965 0.560956 0.426958 1\n Ti Ti28 1 0.582724 0.258762 0.460322 1\n Ti Ti29 1 0.595981 0.549140 0.368274 1\n Ti Ti30 1 0.027270 0.258827 0.404423 1\n Ti Ti31 1 0.877185 0.700158 0.473044 1\n Ti Ti32 1 0.165790 0.833137 0.333383 1\n Ti Ti33 1 0.449753 0.982142 0.439146 1\n Ti Ti34 1 0.309191 0.406036 0.261917 1\n Ti Ti35 1 0.736817 0.121854 0.296864 1\n Ti Ti36 1 0.403917 0.460433 0.381012 1\n Ti Ti37 1 0.832654 0.165119 0.415050 1\n Ti Ti38 1 0.696483 0.592162 0.483799 1\n Ti Ti39 1 0.975684 0.736625 0.345326 1\n Ti Ti40 1 0.253814 0.895971 0.452271 1\n Ti Ti41 1 0.118668 0.310622 0.273765 1\n Ti Ti42 1 0.546666 0.028681 0.308873 1\n", "surface_energy": 2.0779772084822206, "surface_energy_EV_PER_ANG2": 0.12969714202298782, "tasks": { "OUC": 31, "slab": 95 } }, { "area_fraction": 1.8922581431407466e-06, "initial_structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57905565\n_cell_length_b 9.58566606\n_cell_length_c 22.64400900\n_cell_angle_alpha 72.82538703\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 61.46481325\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti24\n_cell_volume 822.381874628\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.000000 0.500000 0.062500 1\n Ti Ti2 1 0.000000 0.000000 0.000000 1\n Ti Ti3 1 0.666675 0.333325 0.020834 1\n Ti Ti4 1 0.666675 0.833325 0.083334 1\n Ti Ti5 1 0.333325 0.166675 0.041666 1\n Ti Ti6 1 0.333325 0.666675 0.104166 1\n Ti Ti7 1 0.000000 0.500000 0.187500 1\n Ti Ti8 1 0.000000 0.000000 0.125000 1\n Ti Ti9 1 0.666675 0.333325 0.145834 1\n Ti Ti10 1 0.666675 0.833325 0.208334 1\n Ti Ti11 1 0.333325 0.166675 0.166666 1\n Ti Ti12 1 0.333325 0.666675 0.229166 1\n Ti Ti13 1 0.000000 0.500000 0.312500 1\n Ti Ti14 1 0.000000 0.000000 0.250000 1\n Ti Ti15 1 0.666675 0.333325 0.270834 1\n Ti Ti16 1 0.666675 0.833325 0.333334 1\n Ti Ti17 1 0.333325 0.166675 0.291666 1\n Ti Ti18 1 0.333325 0.666675 0.354166 1\n Ti Ti19 1 0.000000 0.500000 0.437500 1\n Ti Ti20 1 0.000000 0.000000 0.375000 1\n Ti Ti21 1 0.666675 0.333325 0.395834 1\n Ti Ti22 1 0.666675 0.833325 0.458334 1\n Ti Ti23 1 0.333325 0.166675 0.416666 1\n Ti Ti24 1 0.333325 0.666675 0.479166 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57905565\n_cell_length_b 9.58566606\n_cell_length_c 22.64400900\n_cell_angle_alpha 72.82538703\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 61.46481325\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti24\n_cell_volume 822.381874628\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.003095 0.496905 0.066002 1\n Ti Ti2 1 0.997570 0.002430 0.009472 1\n Ti Ti3 1 0.669009 0.330991 0.022469 1\n Ti Ti4 1 0.662902 0.837098 0.085044 1\n Ti Ti5 1 0.332559 0.167441 0.046434 1\n Ti Ti6 1 0.330872 0.669128 0.103016 1\n Ti Ti7 1 0.998222 0.501778 0.186285 1\n Ti Ti8 1 0.997379 0.002621 0.125046 1\n Ti Ti9 1 0.665335 0.334665 0.146308 1\n Ti Ti10 1 0.665287 0.834713 0.209402 1\n Ti Ti11 1 0.332167 0.167833 0.169233 1\n Ti Ti12 1 0.332538 0.667462 0.228457 1\n Ti Ti13 1 0.004787 0.495213 0.313641 1\n Ti Ti14 1 0.996330 0.003670 0.250705 1\n Ti Ti15 1 0.664737 0.335263 0.270930 1\n Ti Ti16 1 0.667875 0.832125 0.331897 1\n Ti Ti17 1 0.333668 0.166332 0.293278 1\n Ti Ti18 1 0.334003 0.665997 0.349988 1\n Ti Ti19 1 0.996674 0.503326 0.432372 1\n Ti Ti20 1 0.998917 0.001083 0.377792 1\n Ti Ti21 1 0.664429 0.335571 0.394749 1\n Ti Ti22 1 0.685213 0.814787 0.452999 1\n Ti Ti23 1 0.334260 0.165740 0.416759 1\n Ti Ti24 1 0.332175 0.667825 0.467721 1\n", "surface_energy": 2.155621801227633, "surface_energy_EV_PER_ANG2": 0.13454333654885287, "tasks": { "OUC": 39, "slab": 66 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57804228\n_cell_length_b 5.38349352\n_cell_length_c 32.30095708\n_cell_angle_alpha 94.91226723\n_cell_angle_beta 64.83715303\n_cell_angle_gamma 64.83714118\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti18\n_cell_volume 616.710512388\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.000000 0.000000 0.000000 1\n Ti Ti2 1 0.500000 0.500000 0.083333 1\n Ti Ti3 1 0.250000 0.083343 0.069443 1\n Ti Ti4 1 0.750000 0.583343 0.152776 1\n Ti Ti5 1 0.750000 0.916657 0.097224 1\n Ti Ti6 1 0.250000 0.416657 0.013890 1\n Ti Ti7 1 0.000000 0.000000 0.166667 1\n Ti Ti8 1 0.500000 0.500000 0.250000 1\n Ti Ti9 1 0.250000 0.083343 0.236110 1\n Ti Ti10 1 0.750000 0.583343 0.319443 1\n Ti Ti11 1 0.750000 0.916657 0.263890 1\n Ti Ti12 1 0.250000 0.416657 0.180557 1\n Ti Ti13 1 0.000000 0.000000 0.333333 1\n Ti Ti14 1 0.500000 0.500000 0.416667 1\n Ti Ti15 1 0.250000 0.083343 0.402776 1\n Ti Ti16 1 0.750000 0.583343 0.486110 1\n Ti Ti17 1 0.750000 0.916657 0.430557 1\n Ti Ti18 1 0.250000 0.416657 0.347224 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57804228\n_cell_length_b 5.38349352\n_cell_length_c 32.30095708\n_cell_angle_alpha 94.91226723\n_cell_angle_beta 64.83715303\n_cell_angle_gamma 64.83714118\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti18\n_cell_volume 616.710512388\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.965609 0.010699 0.009730 1\n Ti Ti2 1 0.504953 0.498104 0.082037 1\n Ti Ti3 1 0.262941 0.075850 0.066421 1\n Ti Ti4 1 0.754310 0.581347 0.151687 1\n Ti Ti5 1 0.734711 0.930530 0.100039 1\n Ti Ti6 1 0.213929 0.455173 0.019523 1\n Ti Ti7 1 0.997260 0.005615 0.166670 1\n Ti Ti8 1 0.496339 0.506024 0.250221 1\n Ti Ti9 1 0.253343 0.085396 0.234658 1\n Ti Ti10 1 0.755737 0.583720 0.317448 1\n Ti Ti11 1 0.741561 0.930270 0.264404 1\n Ti Ti12 1 0.242861 0.426239 0.181328 1\n Ti Ti13 1 0.995004 0.009822 0.333339 1\n Ti Ti14 1 0.499705 0.496539 0.417304 1\n Ti Ti15 1 0.277207 0.071708 0.395611 1\n Ti Ti16 1 0.850422 0.445277 0.475627 1\n Ti Ti17 1 0.722586 0.945938 0.434783 1\n Ti Ti18 1 0.231522 0.441749 0.349169 1\n", "surface_energy": 2.251538932874714, "surface_energy_EV_PER_ANG2": 0.1405300133010755, "tasks": { "OUC": 33, "slab": 96 } }, { "area_fraction": 0.4741547631142942, "initial_structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.92734500\n_cell_length_b 5.38043207\n_cell_length_c 21.52172826\n_cell_angle_alpha 94.89922991\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 42.55037814\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti18\n_cell_volume 615.786852377\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.666667 0.666667 0.083333 1\n Ti Ti2 1 0.000000 0.000000 0.000000 1\n Ti Ti3 1 0.333333 0.333333 0.166667 1\n Ti Ti4 1 0.833333 0.666667 0.208333 1\n Ti Ti5 1 0.166667 0.000000 0.125000 1\n Ti Ti6 1 0.500000 0.333333 0.041667 1\n Ti Ti7 1 0.500000 0.666667 0.208333 1\n Ti Ti8 1 0.833333 0.000000 0.125000 1\n Ti Ti9 1 0.166667 0.333333 0.041667 1\n Ti Ti10 1 0.666667 0.666667 0.333333 1\n Ti Ti11 1 0.000000 0.000000 0.250000 1\n Ti Ti12 1 0.333333 0.333333 0.416667 1\n Ti Ti13 1 0.833333 0.666667 0.458333 1\n Ti Ti14 1 0.166667 0.000000 0.375000 1\n Ti Ti15 1 0.500000 0.333333 0.291667 1\n Ti Ti16 1 0.500000 0.666667 0.458333 1\n Ti Ti17 1 0.833333 0.000000 0.375000 1\n Ti Ti18 1 0.166667 0.333333 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.92734500\n_cell_length_b 5.38043207\n_cell_length_c 21.52172826\n_cell_angle_alpha 94.89922991\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 42.55037814\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti18\n_cell_volume 615.786852377\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.665098 0.669805 0.083069 1\n Ti Ti2 1 0.009936 0.980128 0.011310 1\n Ti Ti3 1 0.337226 0.325547 0.165761 1\n Ti Ti4 1 0.830909 0.670630 0.207759 1\n Ti Ti5 1 0.162065 0.012499 0.124585 1\n Ti Ti6 1 0.499873 0.336358 0.042668 1\n Ti Ti7 1 0.498461 0.670630 0.207759 1\n Ti Ti8 1 0.825436 0.012499 0.124585 1\n Ti Ti9 1 0.163769 0.336358 0.042668 1\n Ti Ti10 1 0.667199 0.665604 0.335896 1\n Ti Ti11 1 0.002145 0.995710 0.250951 1\n Ti Ti12 1 0.348916 0.302167 0.414104 1\n Ti Ti13 1 0.828841 0.674401 0.454391 1\n Ti Ti14 1 0.168546 0.001557 0.373863 1\n Ti Ti15 1 0.499221 0.335074 0.291189 1\n Ti Ti16 1 0.496757 0.674401 0.454391 1\n Ti Ti17 1 0.829897 0.001557 0.373863 1\n Ti Ti18 1 0.165704 0.335074 0.291189 1\n", "surface_energy": 1.9318734349462858, "surface_energy_EV_PER_ANG2": 0.12057806131842835, "tasks": { "OUC": 40, "slab": 86 } } ], "weighted_surface_energy": 1.9985243504987897, "weighted_surface_energy_EV_PER_ANG2": 0.12473808445298874 }, { "cohesive_energy": 0.7758715574878416, "e_above_hull": 0, "material_id": "mp-70", "polymorph": 0, "pretty_formula": "Rb", "shape_factor": 5.07105583111004, "spacegroup": { "number": 229, "symbol": "Im-3m" }, "surface_anisotropy": 0.028871360055834756, "surfaces": [ { "area_fraction": 0.5696683163944092, "initial_structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.51241000\n_cell_length_b 20.78664350\n_cell_length_c 41.57317635\n_cell_angle_alpha 89.99999771\n_cell_angle_beta 89.99999724\n_cell_angle_gamma 89.99999724\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb26\n_cell_volume 4763.64168824\n_cell_formula_units_Z 26\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.000000 0.384639 0.461536 1\n Rb Rb2 1 0.000000 0.153837 0.384623 1\n Rb Rb3 1 0.000000 0.769251 0.423073 1\n Rb Rb4 1 0.000000 0.538477 0.346158 1\n Rb Rb5 1 0.000000 0.307686 0.269233 1\n Rb Rb6 1 0.000000 0.076907 0.192318 1\n Rb Rb7 1 0.000000 0.923065 0.307686 1\n Rb Rb8 1 0.000000 0.692326 0.230772 1\n Rb Rb9 1 0.000000 0.461553 0.153844 1\n Rb Rb10 1 0.000000 0.230745 0.076924 1\n Rb Rb11 1 0.000000 0.999985 0.499998 1\n Rb Rb12 1 0.000000 0.846145 0.115377 1\n Rb Rb13 1 0.000000 0.615384 0.038460 1\n Rb Rb14 1 0.500000 0.346159 0.365373 1\n Rb Rb15 1 0.500000 0.115357 0.288462 1\n Rb Rb16 1 0.500000 0.730755 0.326924 1\n Rb Rb17 1 0.500000 0.500015 0.250002 1\n Rb Rb18 1 0.500000 0.269249 0.173079 1\n Rb Rb19 1 0.500000 0.038446 0.096160 1\n Rb Rb20 1 0.500000 0.884620 0.211542 1\n Rb Rb21 1 0.500000 0.653859 0.134628 1\n Rb Rb22 1 0.500000 0.423090 0.057685 1\n Rb Rb23 1 0.500000 0.192309 0.480766 1\n Rb Rb24 1 0.500000 0.961524 0.403838 1\n Rb Rb25 1 0.500000 0.807680 0.019229 1\n Rb Rb26 1 0.500000 0.576937 0.442311 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.51241000\n_cell_length_b 20.78664350\n_cell_length_c 41.57317635\n_cell_angle_alpha 89.99999771\n_cell_angle_beta 89.99999724\n_cell_angle_gamma 89.99999724\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb26\n_cell_volume 4763.64168824\n_cell_formula_units_Z 26\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.000000 0.384460 0.459850 1\n Rb Rb2 1 0.000000 0.158064 0.383298 1\n Rb Rb3 1 0.000001 0.778047 0.428615 1\n Rb Rb4 1 0.000000 0.537782 0.346228 1\n Rb Rb5 1 1.000000 0.307769 0.269018 1\n Rb Rb6 1 0.000000 0.076211 0.188012 1\n Rb Rb7 1 0.999994 0.921485 0.305260 1\n Rb Rb8 1 0.000000 0.692743 0.232814 1\n Rb Rb9 1 0.000000 0.459883 0.154794 1\n Rb Rb10 1 1.000000 0.226831 0.078319 1\n Rb Rb11 1 0.000000 0.988362 0.491553 1\n Rb Rb12 1 0.000000 0.841470 0.122806 1\n Rb Rb13 1 0.000000 0.621457 0.039546 1\n Rb Rb14 1 0.500000 0.347750 0.364415 1\n Rb Rb15 1 0.500000 0.114969 0.286390 1\n Rb Rb16 1 0.500000 0.731539 0.331220 1\n Rb Rb17 1 0.500000 0.499879 0.250202 1\n Rb Rb18 1 0.500000 0.269950 0.173041 1\n Rb Rb19 1 0.500000 0.029701 0.090639 1\n Rb Rb20 1 0.500000 0.886240 0.213948 1\n Rb Rb21 1 0.500000 0.649667 0.135915 1\n Rb Rb22 1 0.500000 0.423087 0.059386 1\n Rb Rb23 1 0.500000 0.186195 0.479674 1\n Rb Rb24 1 0.500000 0.966260 0.396393 1\n Rb Rb25 1 0.500001 0.819346 0.027694 1\n Rb Rb26 1 0.500000 0.580852 0.440969 1\n", "surface_energy": 0.08364756152063398, "surface_energy_EV_PER_ANG2": 0.005220870384012732, "tasks": { "OUC": 716, "slab": 751 } }, { "area_fraction": 0.33548183572264273, "initial_structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.90623271\n_cell_length_b 4.90623271\n_cell_length_c 32.02198254\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.34289617\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb4\n_cell_volume 727.295520831\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.500000 0.500000 0.875000 1\n Rb Rb2 1 0.000000 0.000000 0.000000 1\n Rb Rb3 1 0.500000 0.500000 0.625000 1\n Rb Rb4 1 0.000000 0.000000 0.750000 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.90623271\n_cell_length_b 4.90623271\n_cell_length_c 32.02198254\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.34289617\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb4\n_cell_volume 727.295520831\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.500000 0.500000 0.875000 1\n Rb Rb2 1 0.000000 0.000000 0.000000 1\n Rb Rb3 1 0.500000 0.500000 0.625000 1\n Rb Rb4 1 0.000000 0.000000 0.750000 1\n", "surface_energy": 0.08247698727951965, "surface_energy_EV_PER_ANG2": 0.005147808883155777, "tasks": { "OUC": 207, "slab": 385 } }, { "area_fraction": 0.07904582932438771, "initial_structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.68050800\n_cell_length_b 9.39244335\n_cell_length_c 35.81082535\n_cell_angle_alpha 89.99999855\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.60167630\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb10\n_cell_volume 1821.19245216\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.700000 0.400000 0.450000 1\n Rb Rb2 1 0.400000 0.800000 0.400000 1\n Rb Rb3 1 0.100000 0.200000 0.350000 1\n Rb Rb4 1 0.800000 0.600000 0.300000 1\n Rb Rb5 1 0.500000 0.000000 0.250000 1\n Rb Rb6 1 0.200000 0.400000 0.200000 1\n Rb Rb7 1 0.900000 0.800000 0.150000 1\n Rb Rb8 1 0.600000 0.200000 0.100000 1\n Rb Rb9 1 0.300000 0.600000 0.050000 1\n Rb Rb10 1 0.000000 0.000000 0.000000 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.68050800\n_cell_length_b 9.39244335\n_cell_length_c 35.81082535\n_cell_angle_alpha 89.99999855\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.60167630\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb10\n_cell_volume 1821.19245216\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.688310 0.376621 0.440743 1\n Rb Rb2 1 0.409348 0.818696 0.409152 1\n Rb Rb3 1 0.096133 0.192266 0.341327 1\n Rb Rb4 1 0.810120 0.620239 0.306560 1\n Rb Rb5 1 0.494133 0.988266 0.243128 1\n Rb Rb6 1 0.205867 0.411734 0.206872 1\n Rb Rb7 1 0.889880 0.779761 0.143440 1\n Rb Rb8 1 0.603867 0.207734 0.108673 1\n Rb Rb9 1 0.290652 0.581304 0.040848 1\n Rb Rb10 1 0.011690 0.023379 0.009257 1\n", "surface_energy": 0.0897247925787873, "surface_energy_EV_PER_ANG2": 0.005600181329502617, "tasks": { "OUC": 698, "slab": 710 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.66135200\n_cell_length_b 12.65883787\n_cell_length_c 25.31767485\n_cell_angle_alpha 89.99999899\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb10\n_cell_volume 1814.4199572\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.000000 0.600000 0.400000 1\n Rb Rb2 1 0.000000 0.200000 0.300000 1\n Rb Rb3 1 0.000000 0.800000 0.200000 1\n Rb Rb4 1 0.000000 0.400000 0.100000 1\n Rb Rb5 1 0.000000 0.000000 0.000000 1\n Rb Rb6 1 0.500000 0.500000 0.250000 1\n Rb Rb7 1 0.500000 0.100000 0.150000 1\n Rb Rb8 1 0.500000 0.700000 0.050000 1\n Rb Rb9 1 0.500000 0.300000 0.450000 1\n Rb Rb10 1 0.500000 0.900000 0.350000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.66135200\n_cell_length_b 12.65883787\n_cell_length_c 25.31767485\n_cell_angle_alpha 89.99999899\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb10\n_cell_volume 1814.4199572\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.000000 0.586598 0.392594 1\n Rb Rb2 1 0.000000 0.205738 0.294233 1\n Rb Rb3 1 0.000000 0.802145 0.210437 1\n Rb Rb4 1 0.000000 0.390590 0.088632 1\n Rb Rb5 1 0.000000 0.022763 0.007538 1\n Rb Rb6 1 0.500000 0.497855 0.239563 1\n Rb Rb7 1 0.500000 0.094262 0.155767 1\n Rb Rb8 1 0.500000 0.713402 0.057406 1\n Rb Rb9 1 0.500000 0.277237 0.442462 1\n Rb Rb10 1 0.500000 0.909410 0.361368 1\n", "surface_energy": 0.09134714583926547, "surface_energy_EV_PER_ANG2": 0.005701440660152054, "tasks": { "OUC": 208, "slab": 621 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.99977077\n_cell_length_b 12.65327196\n_cell_length_c 33.95320038\n_cell_angle_alpha 89.99422067\n_cell_angle_beta 89.99828195\n_cell_angle_gamma 71.54466151\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb18\n_cell_volume 3260.09913525\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.777778 0.444444 0.055556 1\n Rb Rb2 1 0.555556 0.888889 0.111111 1\n Rb Rb3 1 0.000000 0.000000 0.500000 1\n Rb Rb4 1 0.333333 0.333333 0.166667 1\n Rb Rb5 1 0.111111 0.777778 0.222222 1\n Rb Rb6 1 0.888889 0.222222 0.277778 1\n Rb Rb7 1 0.666667 0.666667 0.333333 1\n Rb Rb8 1 0.444444 0.111111 0.388889 1\n Rb Rb9 1 0.222222 0.555556 0.444444 1\n Rb Rb10 1 0.722222 0.555556 0.194444 1\n Rb Rb11 1 0.500000 0.000000 0.250000 1\n Rb Rb12 1 0.944444 0.111111 0.138889 1\n Rb Rb13 1 0.277778 0.444444 0.305556 1\n Rb Rb14 1 0.055556 0.888889 0.361111 1\n Rb Rb15 1 0.833333 0.333333 0.416667 1\n Rb Rb16 1 0.611111 0.777778 0.472222 1\n Rb Rb17 1 0.388889 0.222222 0.027778 1\n Rb Rb18 1 0.166667 0.666667 0.083333 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.99977077\n_cell_length_b 12.65327196\n_cell_length_c 33.95320038\n_cell_angle_alpha 89.99422067\n_cell_angle_beta 89.99828195\n_cell_angle_gamma 71.54466151\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb18\n_cell_volume 3260.09913525\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.771766 0.457142 0.057648 1\n Rb Rb2 1 0.560977 0.877943 0.112884 1\n Rb Rb3 1 0.000459 0.998272 0.490915 1\n Rb Rb4 1 0.331630 0.336550 0.170267 1\n Rb Rb5 1 0.111204 0.778041 0.219652 1\n Rb Rb6 1 0.889666 0.220520 0.276413 1\n Rb Rb7 1 0.665749 0.668513 0.331936 1\n Rb Rb8 1 0.443307 0.113638 0.394693 1\n Rb Rb9 1 0.222959 0.553709 0.446694 1\n Rb Rb10 1 0.723140 0.553710 0.195841 1\n Rb Rb11 1 0.499223 0.001702 0.251365 1\n Rb Rb12 1 0.945581 0.108584 0.133085 1\n Rb Rb13 1 0.277685 0.444181 0.308126 1\n Rb Rb14 1 0.057259 0.885672 0.357511 1\n Rb Rb15 1 0.827912 0.344279 0.414894 1\n Rb Rb16 1 0.617123 0.765080 0.470130 1\n Rb Rb17 1 0.388430 0.223950 0.036863 1\n Rb Rb18 1 0.165930 0.668514 0.081083 1\n", "surface_energy": 0.09702006469373668, "surface_energy_EV_PER_ANG2": 0.006055516421594427, "tasks": { "OUC": 422, "slab": 571 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.81453659\n_cell_length_b 12.81458094\n_cell_length_c 26.99504369\n_cell_angle_alpha 88.20727916\n_cell_angle_beta 88.20754865\n_cell_angle_gamma 79.26298802\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb24\n_cell_volume 4351.73193223\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.500000 0.500000 0.500000 1\n Rb Rb2 1 0.416667 0.916667 0.083333 1\n Rb Rb3 1 0.916667 0.416667 0.083333 1\n Rb Rb4 1 0.833333 0.833333 0.166667 1\n Rb Rb5 1 0.000000 0.000000 0.000000 1\n Rb Rb6 1 0.333333 0.333333 0.166667 1\n Rb Rb7 1 0.250000 0.750000 0.250000 1\n Rb Rb8 1 0.750000 0.250000 0.250000 1\n Rb Rb9 1 0.666667 0.666667 0.333333 1\n Rb Rb10 1 0.166667 0.166667 0.333333 1\n Rb Rb11 1 0.083333 0.583333 0.416667 1\n Rb Rb12 1 0.583333 0.083333 0.416667 1\n Rb Rb13 1 0.583333 0.583333 0.166667 1\n Rb Rb14 1 0.500000 0.000000 0.250000 1\n Rb Rb15 1 0.000000 0.500000 0.250000 1\n Rb Rb16 1 0.916667 0.916667 0.333333 1\n Rb Rb17 1 0.083333 0.083333 0.166667 1\n Rb Rb18 1 0.416667 0.416667 0.333333 1\n Rb Rb19 1 0.333333 0.833333 0.416667 1\n Rb Rb20 1 0.833333 0.333333 0.416667 1\n Rb Rb21 1 0.750000 0.750000 0.000000 1\n Rb Rb22 1 0.250000 0.250000 0.500000 1\n Rb Rb23 1 0.166667 0.666667 0.083333 1\n Rb Rb24 1 0.666667 0.166667 0.083333 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.81453659\n_cell_length_b 12.81458094\n_cell_length_c 26.99504369\n_cell_angle_alpha 88.20727916\n_cell_angle_beta 88.20754865\n_cell_angle_gamma 79.26298802\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb24\n_cell_volume 4351.73193223\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.490581 0.490579 0.487107 1\n Rb Rb2 1 0.397825 0.938494 0.078776 1\n Rb Rb3 1 0.938491 0.397825 0.078775 1\n Rb Rb4 1 0.834330 0.834331 0.175491 1\n Rb Rb5 1 0.013234 0.013236 0.008039 1\n Rb Rb6 1 0.322725 0.322725 0.155925 1\n Rb Rb7 1 0.253142 0.746595 0.250751 1\n Rb Rb8 1 0.746594 0.253143 0.250752 1\n Rb Rb9 1 0.668450 0.668451 0.343301 1\n Rb Rb10 1 0.176534 0.176526 0.325639 1\n Rb Rb11 1 0.082605 0.582565 0.419743 1\n Rb Rb12 1 0.582565 0.082605 0.419743 1\n Rb Rb13 1 0.581542 0.581546 0.156686 1\n Rb Rb14 1 0.503405 0.996859 0.249240 1\n Rb Rb15 1 0.996860 0.503404 0.249241 1\n Rb Rb16 1 0.927271 0.927271 0.344069 1\n Rb Rb17 1 0.073463 0.073466 0.174365 1\n Rb Rb18 1 0.415672 0.415673 0.324502 1\n Rb Rb19 1 0.311518 0.852165 0.421230 1\n Rb Rb20 1 0.852167 0.311514 0.421232 1\n Rb Rb21 1 0.759423 0.759429 0.012897 1\n Rb Rb22 1 0.236772 0.236770 0.491971 1\n Rb Rb23 1 0.167391 0.667437 0.080261 1\n Rb Rb24 1 0.667438 0.167390 0.080263 1\n", "surface_energy": 0.09715712226849889, "surface_energy_EV_PER_ANG2": 0.006064070882955553, "tasks": { "OUC": 219, "slab": 626 } }, { "area_fraction": 0.01579438190297446, "initial_structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.08459083\n_cell_length_b 17.10286262\n_cell_length_c 46.11236946\n_cell_angle_alpha 90.04293200\n_cell_angle_beta 90.00000176\n_cell_angle_gamma 103.67132823\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb34\n_cell_volume 6195.29292971\n_cell_formula_units_Z 34\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.294116 0.588232 0.272058 1\n Rb Rb2 1 0.882354 0.764708 0.330882 1\n Rb Rb3 1 0.000000 0.000000 0.742647 1\n Rb Rb4 1 0.588233 0.176466 0.301469 1\n Rb Rb5 1 0.176470 0.352941 0.360296 1\n Rb Rb6 1 0.764707 0.529414 0.419117 1\n Rb Rb7 1 0.941177 0.882353 0.536765 1\n Rb Rb8 1 0.470586 0.941172 0.389707 1\n Rb Rb9 1 0.058823 0.117647 0.448529 1\n Rb Rb10 1 0.647058 0.294116 0.507354 1\n Rb Rb11 1 0.235293 0.470586 0.566177 1\n Rb Rb12 1 0.823530 0.647059 0.624998 1\n Rb Rb13 1 0.352942 0.705884 0.477940 1\n Rb Rb14 1 0.529414 0.058828 0.595587 1\n Rb Rb15 1 0.117646 0.235292 0.654412 1\n Rb Rb16 1 0.705884 0.411768 0.713236 1\n Rb Rb17 1 0.411767 0.823534 0.683825 1\n Rb Rb18 1 0.323530 0.647059 0.374998 1\n Rb Rb19 1 0.911767 0.823534 0.433825 1\n Rb Rb20 1 0.029414 0.058828 0.345587 1\n Rb Rb21 1 0.617646 0.235292 0.404412 1\n Rb Rb22 1 0.205884 0.411768 0.463236 1\n Rb Rb23 1 0.794116 0.588232 0.522058 1\n Rb Rb24 1 0.970586 0.941172 0.639708 1\n Rb Rb25 1 0.500000 0.000000 0.492647 1\n Rb Rb26 1 0.088233 0.176466 0.551469 1\n Rb Rb27 1 0.676470 0.352941 0.610296 1\n Rb Rb28 1 0.264707 0.529414 0.669117 1\n Rb Rb29 1 0.852942 0.705884 0.727940 1\n Rb Rb30 1 0.382354 0.764708 0.580882 1\n Rb Rb31 1 0.558823 0.117647 0.698529 1\n Rb Rb32 1 0.147058 0.294116 0.257354 1\n Rb Rb33 1 0.735293 0.470586 0.316177 1\n Rb Rb34 1 0.441177 0.882353 0.286765 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.08459083\n_cell_length_b 17.10286262\n_cell_length_c 46.11236946\n_cell_angle_alpha 90.04293200\n_cell_angle_beta 90.00000176\n_cell_angle_gamma 103.67132823\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb34\n_cell_volume 6195.29292971\n_cell_formula_units_Z 34\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.297068 0.595162 0.275351 1\n Rb Rb2 1 0.875655 0.752366 0.326679 1\n Rb Rb3 1 0.995809 0.992894 0.737276 1\n Rb Rb4 1 0.587461 0.174149 0.302742 1\n Rb Rb5 1 0.176137 0.352503 0.363442 1\n Rb Rb6 1 0.762747 0.525285 0.416385 1\n Rb Rb7 1 0.939831 0.879949 0.533060 1\n Rb Rb8 1 0.473162 0.945505 0.390495 1\n Rb Rb9 1 0.058701 0.116739 0.447552 1\n Rb Rb10 1 0.645975 0.291331 0.506649 1\n Rb Rb11 1 0.236683 0.474233 0.570011 1\n Rb Rb12 1 0.820933 0.641649 0.622890 1\n Rb Rb13 1 0.355213 0.710391 0.480549 1\n Rb Rb14 1 0.530066 0.059378 0.595710 1\n Rb Rb15 1 0.121838 0.244183 0.658857 1\n Rb Rb16 1 0.704305 0.407552 0.711117 1\n Rb Rb17 1 0.417633 0.834579 0.687119 1\n Rb Rb18 1 0.326106 0.652358 0.377061 1\n Rb Rb19 1 0.910638 0.820079 0.429951 1\n Rb Rb20 1 0.024989 0.049817 0.341135 1\n Rb Rb21 1 0.617109 0.234722 0.404216 1\n Rb Rb22 1 0.207414 0.414352 0.466922 1\n Rb Rb23 1 0.791772 0.583740 0.519555 1\n Rb Rb24 1 0.971200 0.941651 0.636543 1\n Rb Rb25 1 0.501154 0.002755 0.493348 1\n Rb Rb26 1 0.088391 0.177546 0.552516 1\n Rb Rb27 1 0.674023 0.348720 0.609339 1\n Rb Rb28 1 0.271101 0.541459 0.673412 1\n Rb Rb29 1 0.849850 0.698755 0.724591 1\n Rb Rb30 1 0.384291 0.768873 0.583679 1\n Rb Rb31 1 0.559568 0.119905 0.697328 1\n Rb Rb32 1 0.151190 0.301261 0.262671 1\n Rb Rb33 1 0.729345 0.459912 0.312974 1\n Rb Rb34 1 0.442641 0.886248 0.288872 1\n", "surface_energy": 0.09641935543164397, "surface_energy_EV_PER_ANG2": 0.006018023096758074, "tasks": { "OUC": 769, "slab": 2931 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.95443291\n_cell_length_b 12.49288788\n_cell_length_c 41.91076717\n_cell_angle_alpha 84.54875619\n_cell_angle_beta 87.69062645\n_cell_angle_gamma 80.33992519\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb14\n_cell_volume 2544.94228972\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.267857 0.000000 0.732143 1\n Rb Rb2 1 0.303592 0.642862 0.267857 1\n Rb Rb3 1 0.839284 0.285724 0.303570 1\n Rb Rb4 1 0.374991 0.928567 0.339286 1\n Rb Rb5 1 0.910724 0.571433 0.374999 1\n Rb Rb6 1 0.446431 0.214276 0.410715 1\n Rb Rb7 1 0.982122 0.857138 0.446429 1\n Rb Rb8 1 0.053592 0.142862 0.517857 1\n Rb Rb9 1 0.517857 0.500000 0.482143 1\n Rb Rb10 1 0.589283 0.785724 0.553571 1\n Rb Rb11 1 0.124990 0.428567 0.589286 1\n Rb Rb12 1 0.660724 0.071433 0.625000 1\n Rb Rb13 1 0.196431 0.714276 0.660715 1\n Rb Rb14 1 0.732122 0.357138 0.696429 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.95443291\n_cell_length_b 12.49288788\n_cell_length_c 41.91076717\n_cell_angle_alpha 84.54875619\n_cell_angle_beta 87.69062645\n_cell_angle_gamma 80.33992519\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb14\n_cell_volume 2544.94228972\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.334674 0.000876 0.727890 1\n Rb Rb2 1 0.236777 0.642064 0.272090 1\n Rb Rb3 1 0.858915 0.287852 0.299993 1\n Rb Rb4 1 0.468002 0.929826 0.333370 1\n Rb Rb5 1 0.881254 0.566930 0.377843 1\n Rb Rb6 1 0.446529 0.215512 0.407626 1\n Rb Rb7 1 0.000907 0.858155 0.444543 1\n Rb Rb8 1 0.065379 0.144698 0.515159 1\n Rb Rb9 1 0.505785 0.498187 0.484849 1\n Rb Rb10 1 0.570020 0.784621 0.555450 1\n Rb Rb11 1 0.124884 0.427271 0.592371 1\n Rb Rb12 1 0.690745 0.075925 0.622154 1\n Rb Rb13 1 0.103507 0.713027 0.666633 1\n Rb Rb14 1 0.712623 0.355056 0.700028 1\n", "surface_energy": 0.09490120037522061, "surface_energy_EV_PER_ANG2": 0.005923267306770523, "tasks": { "OUC": 790, "slab": 2871352 } }, { "area_fraction": 9.63665558580416e-06, "initial_structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.66823900\n_cell_length_b 5.66823900\n_cell_length_c 22.67295800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb4\n_cell_volume 728.457956681\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.000000 0.000000 0.000000 1\n Rb Rb2 1 0.500000 0.500000 0.125000 1\n Rb Rb3 1 0.000000 0.000000 0.250000 1\n Rb Rb4 1 0.500000 0.500000 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.66823900\n_cell_length_b 5.66823900\n_cell_length_c 22.67295800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb4\n_cell_volume 728.457956681\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.000000 0.000000 0.999762 1\n Rb Rb2 1 0.500000 0.500000 0.125677 1\n Rb Rb3 1 0.000000 0.000000 0.249323 1\n Rb Rb4 1 0.500000 0.500000 0.375238 1\n", "surface_energy": 0.09451074929158808, "surface_energy_EV_PER_ANG2": 0.005898897265828686, "tasks": { "OUC": 209, "slab": 673 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.14382934\n_cell_length_b 17.48673252\n_cell_length_c 50.11128663\n_cell_angle_alpha 90.35069157\n_cell_angle_beta 89.91811270\n_cell_angle_gamma 76.16001094\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb38\n_cell_volume 6928.95182845\n_cell_formula_units_Z 38\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.842106 0.315783 0.026315 1\n Rb Rb2 1 0.684214 0.631579 0.052633 1\n Rb Rb3 1 0.526297 0.947370 0.078947 1\n Rb Rb4 1 0.000000 0.000000 0.000000 1\n Rb Rb5 1 0.368447 0.263161 0.105261 1\n Rb Rb6 1 0.210512 0.578947 0.131577 1\n Rb Rb7 1 0.052661 0.894732 0.157893 1\n Rb Rb8 1 0.894747 0.210511 0.184207 1\n Rb Rb9 1 0.736837 0.526317 0.210525 1\n Rb Rb10 1 0.578935 0.842105 0.236842 1\n Rb Rb11 1 0.421065 0.157895 0.263158 1\n Rb Rb12 1 0.263162 0.473683 0.289475 1\n Rb Rb13 1 0.105253 0.789489 0.315793 1\n Rb Rb14 1 0.947339 0.105268 0.342107 1\n Rb Rb15 1 0.789488 0.421053 0.368423 1\n Rb Rb16 1 0.631553 0.736839 0.394739 1\n Rb Rb17 1 0.473703 0.052630 0.421053 1\n Rb Rb18 1 0.315786 0.368421 0.447367 1\n Rb Rb19 1 0.157894 0.684217 0.473685 1\n Rb Rb20 1 0.789488 0.421053 0.118423 1\n Rb Rb21 1 0.631553 0.736839 0.144739 1\n Rb Rb22 1 0.473703 0.052630 0.171052 1\n Rb Rb23 1 0.947339 0.105268 0.092107 1\n Rb Rb24 1 0.315786 0.368421 0.197367 1\n Rb Rb25 1 0.157894 0.684217 0.223685 1\n Rb Rb26 1 0.000000 0.000000 0.250000 1\n Rb Rb27 1 0.842106 0.315783 0.276315 1\n Rb Rb28 1 0.684214 0.631579 0.302633 1\n Rb Rb29 1 0.526297 0.947370 0.328948 1\n Rb Rb30 1 0.368447 0.263161 0.355261 1\n Rb Rb31 1 0.210512 0.578947 0.381577 1\n Rb Rb32 1 0.052660 0.894732 0.407893 1\n Rb Rb33 1 0.894747 0.210511 0.434207 1\n Rb Rb34 1 0.736837 0.526317 0.460526 1\n Rb Rb35 1 0.578935 0.842105 0.486842 1\n Rb Rb36 1 0.421065 0.157895 0.013158 1\n Rb Rb37 1 0.263162 0.473683 0.039475 1\n Rb Rb38 1 0.105253 0.789489 0.065793 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.14382934\n_cell_length_b 17.48673252\n_cell_length_c 50.11128663\n_cell_angle_alpha 90.35069157\n_cell_angle_beta 89.91811270\n_cell_angle_gamma 76.16001094\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb38\n_cell_volume 6928.95182845\n_cell_formula_units_Z 38\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.841882 0.317432 0.026395 1\n Rb Rb2 1 0.683719 0.632500 0.052232 1\n Rb Rb3 1 0.527854 0.944518 0.074647 1\n Rb Rb4 1 0.000124 0.005775 0.006637 1\n Rb Rb5 1 0.368454 0.262998 0.105435 1\n Rb Rb6 1 0.211256 0.577107 0.132008 1\n Rb Rb7 1 0.052608 0.894282 0.157654 1\n Rb Rb8 1 0.894644 0.210680 0.184686 1\n Rb Rb9 1 0.737074 0.525799 0.209884 1\n Rb Rb10 1 0.578543 0.842685 0.236969 1\n Rb Rb11 1 0.421517 0.157286 0.263085 1\n Rb Rb12 1 0.262640 0.474824 0.289665 1\n Rb Rb13 1 0.104665 0.791160 0.317025 1\n Rb Rb14 1 0.948130 0.103543 0.342783 1\n Rb Rb15 1 0.789661 0.421134 0.369131 1\n Rb Rb16 1 0.632108 0.735286 0.392485 1\n Rb Rb17 1 0.470710 0.058788 0.419304 1\n Rb Rb18 1 0.316082 0.368004 0.446870 1\n Rb Rb19 1 0.161705 0.673219 0.472808 1\n Rb Rb20 1 0.789289 0.420955 0.117666 1\n Rb Rb21 1 0.630704 0.738519 0.144053 1\n Rb Rb22 1 0.474242 0.050955 0.169819 1\n Rb Rb23 1 0.946867 0.106834 0.094336 1\n Rb Rb24 1 0.316366 0.367322 0.197224 1\n Rb Rb25 1 0.157417 0.684792 0.223741 1\n Rb Rb26 1 0.000311 0.999347 0.249876 1\n Rb Rb27 1 0.841928 0.316263 0.276924 1\n Rb Rb28 1 0.684354 0.631403 0.302141 1\n Rb Rb29 1 0.526229 0.947859 0.329171 1\n Rb Rb30 1 0.367799 0.264969 0.354845 1\n Rb Rb31 1 0.210601 0.579110 0.381431 1\n Rb Rb32 1 0.051016 0.897635 0.412208 1\n Rb Rb33 1 0.895215 0.209690 0.434604 1\n Rb Rb34 1 0.737157 0.524657 0.460435 1\n Rb Rb35 1 0.578714 0.836286 0.480218 1\n Rb Rb36 1 0.417217 0.168870 0.014041 1\n Rb Rb37 1 0.263001 0.474160 0.040016 1\n Rb Rb38 1 0.108191 0.783353 0.067549 1\n", "surface_energy": 0.09489877496296319, "surface_energy_EV_PER_ANG2": 0.005923115924437392, "tasks": { "OUC": 731, "slab": 776 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.00071807\n_cell_length_b 8.00071807\n_cell_length_c 39.22158213\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb12\n_cell_volume 2174.27100187\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.666667 0.666667 0.083333 1\n Rb Rb2 1 0.000000 0.000000 0.000000 1\n Rb Rb3 1 0.333333 0.333333 0.166667 1\n Rb Rb4 1 0.666667 0.666667 0.208333 1\n Rb Rb5 1 0.000000 0.000000 0.125000 1\n Rb Rb6 1 0.333333 0.333333 0.041667 1\n Rb Rb7 1 0.666667 0.666667 0.333333 1\n Rb Rb8 1 0.000000 0.000000 0.250000 1\n Rb Rb9 1 0.333333 0.333333 0.416667 1\n Rb Rb10 1 0.666667 0.666667 0.458333 1\n Rb Rb11 1 0.000000 0.000000 0.375000 1\n Rb Rb12 1 0.333333 0.333333 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.00071807\n_cell_length_b 8.00071807\n_cell_length_c 39.22158213\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb12\n_cell_volume 2174.27100187\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.666667 0.666667 0.077071 1\n Rb Rb2 1 0.000000 0.000000 0.005342 1\n Rb Rb3 1 0.333333 0.333333 0.166922 1\n Rb Rb4 1 0.666667 0.666667 0.206286 1\n Rb Rb5 1 0.000000 0.000000 0.126992 1\n Rb Rb6 1 0.333333 0.333333 0.042668 1\n Rb Rb7 1 0.666667 0.666667 0.331341 1\n Rb Rb8 1 0.000000 0.000000 0.252047 1\n Rb Rb9 1 0.333333 0.333333 0.415666 1\n Rb Rb10 1 0.666667 0.666667 0.452991 1\n Rb Rb11 1 0.000000 0.000000 0.381262 1\n Rb Rb12 1 0.333333 0.333333 0.291412 1\n", "surface_energy": 0.10416955558961125, "surface_energy_EV_PER_ANG2": 0.006501752565248568, "tasks": { "OUC": 204, "slab": 384 } } ], "weighted_surface_energy": 0.08393706216977864, "weighted_surface_energy_EV_PER_ANG2": 0.005238939594134285 }, { "anisotropy": 0.07928927661496328, "e_above_hull": 0.012196304999999796, "material_id": "mp-165", "polymorph": 1, "pretty_formula": "Si", "shape_factor": 5.08060705969561, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.0626676605823385, "surfaces": [ { "area_fraction": 0.0, "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.36279600\n_cell_length_b 6.66666600\n_cell_length_c 23.09473500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si24\n_cell_volume 979.647151896\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.075071 0.344299 0.005895 1\n Si Si2 1 0.065065 0.835611 0.083202 1\n Si Si3 1 0.575071 0.655701 0.005895 1\n Si Si4 1 0.565065 0.164389 0.083202 1\n Si Si5 1 0.424929 0.344299 0.005895 1\n Si Si6 1 0.434935 0.835611 0.083202 1\n Si Si7 1 0.924929 0.655701 0.005895 1\n Si Si8 1 0.934935 0.164389 0.083202 1\n Si Si9 1 0.063678 0.333489 0.166479 1\n Si Si10 1 0.063678 0.833489 0.250188 1\n Si Si11 1 0.563678 0.666511 0.166479 1\n Si Si12 1 0.563678 0.166511 0.250188 1\n Si Si13 1 0.436322 0.333489 0.166479 1\n Si Si14 1 0.436322 0.833489 0.250188 1\n Si Si15 1 0.936322 0.666511 0.166479 1\n Si Si16 1 0.936322 0.166511 0.250188 1\n Si Si17 1 0.065065 0.335611 0.333464 1\n Si Si18 1 0.075071 0.844299 0.410772 1\n Si Si19 1 0.565065 0.664389 0.333464 1\n Si Si20 1 0.575071 0.155701 0.410772 1\n Si Si21 1 0.434935 0.335611 0.333464 1\n Si Si22 1 0.424929 0.844299 0.410772 1\n Si Si23 1 0.934935 0.664389 0.333464 1\n Si Si24 1 0.924929 0.155701 0.410772 1\n", "surface_energy": 1.3856780794757322, "surface_energy_EV_PER_ANG2": 0.08648722706789147, "tasks": { "OUC": 993, "slab": 1491 } }, { "area_fraction": 0.00014236001158201493, "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.36366000\n_cell_length_b 10.18939874\n_cell_length_c 23.10738600\n_cell_angle_alpha 79.10660743\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si36\n_cell_volume 1471.32703228\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.075133 0.561240 0.043163 1\n Si Si2 1 0.064990 0.223043 0.151535 1\n Si Si3 1 0.065481 0.890797 0.087989 1\n Si Si4 1 0.575429 0.768315 0.022140 1\n Si Si5 1 0.565246 0.441554 0.130413 1\n Si Si6 1 0.576152 0.101475 0.085644 1\n Si Si7 1 0.424867 0.561240 0.043163 1\n Si Si8 1 0.435010 0.223043 0.151535 1\n Si Si9 1 0.434519 0.890797 0.087989 1\n Si Si10 1 0.924571 0.768315 0.022140 1\n Si Si11 1 0.934754 0.441554 0.130413 1\n Si Si12 1 0.923848 0.101475 0.085644 1\n Si Si13 1 0.063305 0.556266 0.203446 1\n Si Si14 1 0.063671 0.221156 0.318536 1\n Si Si15 1 0.063675 0.889251 0.256190 1\n Si Si16 1 0.563671 0.778844 0.181464 1\n Si Si17 1 0.563305 0.443734 0.296554 1\n Si Si18 1 0.563675 0.110749 0.243810 1\n Si Si19 1 0.436695 0.556266 0.203446 1\n Si Si20 1 0.436329 0.221156 0.318536 1\n Si Si21 1 0.436325 0.889251 0.256190 1\n Si Si22 1 0.936329 0.778844 0.181464 1\n Si Si23 1 0.936695 0.443734 0.296554 1\n Si Si24 1 0.936325 0.110749 0.243810 1\n Si Si25 1 0.065246 0.558446 0.369587 1\n Si Si26 1 0.075429 0.231685 0.477860 1\n Si Si27 1 0.076152 0.898524 0.414356 1\n Si Si28 1 0.564990 0.776957 0.348465 1\n Si Si29 1 0.575133 0.438760 0.456837 1\n Si Si30 1 0.565481 0.109203 0.412011 1\n Si Si31 1 0.434754 0.558446 0.369587 1\n Si Si32 1 0.424571 0.231685 0.477860 1\n Si Si33 1 0.423848 0.898524 0.414356 1\n Si Si34 1 0.935010 0.776957 0.348465 1\n Si Si35 1 0.924867 0.438760 0.456837 1\n Si Si36 1 0.934519 0.109203 0.412011 1\n", "surface_energy": 1.3577899775917128, "surface_energy_EV_PER_ANG2": 0.08474658857771038, "tasks": { "OUC": 1002, "slab": 1235 } }, { "area_fraction": 0.0, "is_reconstructed": false, "miller_index": [ 2, 1, 2 ], "structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.18939874\n_cell_length_b 7.43828930\n_cell_length_c 37.52160639\n_cell_angle_alpha 88.35755096\n_cell_angle_beta 89.99999741\n_cell_angle_gamma 66.95910657\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si64\n_cell_volume 2615.69234837\n_cell_formula_units_Z 64\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.695501 0.824918 0.380954 1\n Si Si2 1 0.692445 0.327617 0.131402 1\n Si Si3 1 0.306994 0.893679 0.412362 1\n Si Si4 1 0.316851 0.390522 0.162998 1\n Si Si5 1 0.069020 0.761280 0.349279 1\n Si Si6 1 0.065853 0.258417 0.101098 1\n Si Si7 1 0.952190 0.947789 0.443913 1\n Si Si8 1 0.942514 0.451743 0.194581 1\n Si Si9 1 0.637925 0.967506 0.462953 1\n Si Si10 1 0.567247 0.513933 0.225277 1\n Si Si11 1 0.193218 0.575719 0.256348 1\n Si Si12 1 0.139872 0.183702 0.009671 1\n Si Si13 1 0.817720 0.638224 0.287594 1\n Si Si14 1 0.808412 0.150656 0.036603 1\n Si Si15 1 0.442958 0.698939 0.319120 1\n Si Si16 1 0.452312 0.212227 0.072179 1\n Si Si17 1 0.774932 0.283193 0.360941 1\n Si Si18 1 0.784288 0.776508 0.108741 1\n Si Si19 1 0.400777 0.343908 0.392542 1\n Si Si20 1 0.402126 0.847601 0.141982 1\n Si Si21 1 0.150478 0.224684 0.330299 1\n Si Si22 1 0.146068 0.726276 0.078468 1\n Si Si23 1 0.021180 0.426033 0.426518 1\n Si Si24 1 0.024143 0.910087 0.172994 1\n Si Si25 1 0.630288 0.457904 0.443767 1\n Si Si26 1 0.651972 0.972210 0.203734 1\n Si Si27 1 0.225809 0.527421 0.471215 1\n Si Si28 1 0.275626 0.034835 0.235967 1\n Si Si29 1 0.900655 0.097444 0.266967 1\n Si Si30 1 0.970734 0.546826 0.009341 1\n Si Si31 1 0.525484 0.158459 0.297877 1\n Si Si32 1 0.529914 0.690258 0.044930 1\n Si Si33 1 0.597874 0.152399 0.358018 1\n Si Si34 1 0.599223 0.656092 0.107458 1\n Si Si35 1 0.215712 0.223492 0.391259 1\n Si Si36 1 0.225068 0.716807 0.139059 1\n Si Si37 1 0.975857 0.089913 0.327006 1\n Si Si38 1 0.978820 0.573967 0.073482 1\n Si Si39 1 0.853932 0.273724 0.421532 1\n Si Si40 1 0.849522 0.775316 0.169701 1\n Si Si41 1 0.470086 0.309742 0.455070 1\n Si Si42 1 0.474516 0.841541 0.202123 1\n Si Si43 1 0.029266 0.453174 0.490659 1\n Si Si44 1 0.099345 0.902556 0.233033 1\n Si Si45 1 0.724374 0.965165 0.264033 1\n Si Si46 1 0.774191 0.472579 0.028785 1\n Si Si47 1 0.348028 0.027790 0.296266 1\n Si Si48 1 0.369712 0.542096 0.056233 1\n Si Si49 1 0.683149 0.609478 0.337002 1\n Si Si50 1 0.693006 0.106321 0.087638 1\n Si Si51 1 0.307555 0.672383 0.368598 1\n Si Si52 1 0.304499 0.175082 0.119046 1\n Si Si53 1 0.057486 0.548257 0.305419 1\n Si Si54 1 0.047810 0.052211 0.056087 1\n Si Si55 1 0.934147 0.741583 0.398902 1\n Si Si56 1 0.930980 0.238720 0.150721 1\n Si Si57 1 0.547688 0.787773 0.427821 1\n Si Si58 1 0.557042 0.301061 0.180880 1\n Si Si59 1 0.191588 0.849344 0.463397 1\n Si Si60 1 0.182280 0.361776 0.212406 1\n Si Si61 1 0.860128 0.816298 0.490329 1\n Si Si62 1 0.806782 0.424281 0.243652 1\n Si Si63 1 0.432753 0.486067 0.274723 1\n Si Si64 1 0.362075 0.032494 0.037047 1\n", "surface_energy": 1.5622130680577857, "surface_energy_EV_PER_ANG2": 0.09750567490874949, "tasks": { "OUC": 1031, "slab": 1255 } }, { "area_fraction": 0.29147288467037225, "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85123085\n_cell_length_b 6.36366000\n_cell_length_c 23.10738000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000732\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si12\n_cell_volume 490.442265762\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.304939 0.924196 0.065021 1\n Si Si2 1 0.669578 0.434813 0.110140 1\n Si Si3 1 0.304939 0.575804 0.065021 1\n Si Si4 1 0.669578 0.065187 0.110140 1\n Si Si5 1 0.333358 0.936286 0.222214 1\n Si Si6 1 0.666642 0.436286 0.277786 1\n Si Si7 1 0.333358 0.563714 0.222214 1\n Si Si8 1 0.666642 0.063714 0.277786 1\n Si Si9 1 0.330422 0.934813 0.389860 1\n Si Si10 1 0.695061 0.424196 0.434979 1\n Si Si11 1 0.330422 0.565187 0.389860 1\n Si Si12 1 0.695061 0.075804 0.434979 1\n", "surface_energy": 1.2260086731788955, "surface_energy_EV_PER_ANG2": 0.07652144612444559, "tasks": { "OUC": 996, "slab": 1221 } }, { "area_fraction": 0.18620390795941444, "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.43828799\n_cell_length_b 9.21911599\n_cell_length_c 22.36710884\n_cell_angle_alpha 84.92294574\n_cell_angle_beta 86.26695058\n_cell_angle_gamma 74.56721347\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si36\n_cell_volume 1471.32680107\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.607295 0.591088 0.871043 1\n Si Si2 1 0.849627 0.267809 0.990042 1\n Si Si3 1 0.207122 0.907600 0.933719 1\n Si Si4 1 0.721169 0.960761 0.890937 1\n Si Si5 1 0.005973 0.450927 0.957672 1\n Si Si6 1 0.318867 0.312483 0.937539 1\n Si Si7 1 0.855771 0.683980 0.897352 1\n Si Si8 1 0.223374 0.369728 0.835923 1\n Si Si9 1 0.410518 0.051129 0.928014 1\n Si Si10 1 0.935153 0.103521 0.908866 1\n Si Si11 1 0.321592 0.766008 0.848900 1\n Si Si12 1 0.593841 0.385622 0.936307 1\n Si Si13 1 0.780269 0.576532 0.706613 1\n Si Si14 1 0.997046 0.241248 0.818842 1\n Si Si15 1 0.391410 0.910867 0.762875 1\n Si Si16 1 0.874596 0.973572 0.712491 1\n Si Si17 1 0.102048 0.636640 0.823893 1\n Si Si18 1 0.497585 0.291607 0.774809 1\n Si Si19 1 0.002415 0.708393 0.725191 1\n Si Si20 1 0.397952 0.363360 0.676107 1\n Si Si21 1 0.625404 0.026428 0.787509 1\n Si Si22 1 0.108590 0.089133 0.737125 1\n Si Si23 1 0.502954 0.758752 0.681158 1\n Si Si24 1 0.719731 0.423468 0.793387 1\n Si Si25 1 0.906159 0.614378 0.563693 1\n Si Si26 1 0.178408 0.233992 0.651100 1\n Si Si27 1 0.564847 0.896479 0.591134 1\n Si Si28 1 0.089482 0.948871 0.571986 1\n Si Si29 1 0.276626 0.630272 0.664077 1\n Si Si30 1 0.644229 0.316020 0.602648 1\n Si Si31 1 0.181133 0.687517 0.562461 1\n Si Si32 1 0.494027 0.549073 0.542328 1\n Si Si33 1 0.778831 0.039239 0.609063 1\n Si Si34 1 0.292878 0.092400 0.566281 1\n Si Si35 1 0.650373 0.732191 0.509958 1\n Si Si36 1 0.892705 0.408912 0.628957 1\n", "surface_energy": 1.3448373114055354, "surface_energy_EV_PER_ANG2": 0.08393814670497586, "tasks": { "OUC": 1027, "slab": 1231 } }, { "area_fraction": 0.0, "is_reconstructed": false, "miller_index": [ 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85123085\n_cell_length_b 3.85123085\n_cell_length_c 25.45464000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001464\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si8\n_cell_volume 326.961510508\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.333333 0.666667 0.234014 1\n Si Si2 1 0.666667 0.333333 0.107667 1\n Si Si3 1 0.333333 0.666667 0.140264 1\n Si Si4 1 0.666667 0.333333 0.014615 1\n Si Si5 1 0.333333 0.666667 0.485385 1\n Si Si6 1 0.666667 0.333333 0.359736 1\n Si Si7 1 0.333333 0.666667 0.392333 1\n Si Si8 1 0.666667 0.333333 0.265986 1\n", "surface_energy": 2.776673238246823, "surface_energy_EV_PER_ANG2": 0.17330632013782696, "tasks": { "OUC": 991, "slab": 1490 } }, { "area_fraction": 0.3953698525723767, "is_reconstructed": false, "miller_index": [ 1, 0, 2 ], "structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85123085\n_cell_length_b 9.99120076\n_cell_length_c 36.87646496\n_cell_angle_alpha 92.48878534\n_cell_angle_beta 90.00000749\n_cell_angle_gamma 67.32755142\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si32\n_cell_volume 1307.84621183\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.862705 0.137295 0.200875 1\n Si Si2 1 0.107198 0.392802 0.137635 1\n Si Si3 1 0.525187 0.974813 0.014204 1\n Si Si4 1 0.364320 0.635680 0.070484 1\n Si Si5 1 0.703022 0.796978 0.158280 1\n Si Si6 1 0.953576 0.046424 0.099405 1\n Si Si7 1 0.449084 0.550916 0.221455 1\n Si Si8 1 0.256470 0.243530 0.031932 1\n Si Si9 1 0.056523 0.943477 0.155900 1\n Si Si10 1 0.306382 0.193618 0.095237 1\n Si Si11 1 0.804682 0.695318 0.215763 1\n Si Si12 1 0.614952 0.385048 0.044103 1\n Si Si13 1 0.881814 0.618186 0.108686 1\n Si Si14 1 0.112941 0.887059 0.046184 1\n Si Si15 1 0.632273 0.367727 0.174197 1\n Si Si16 1 0.383598 0.116402 0.237667 1\n Si Si17 1 0.887059 0.112941 0.453816 1\n Si Si18 1 0.118186 0.381814 0.391314 1\n Si Si19 1 0.616402 0.883598 0.262333 1\n Si Si20 1 0.367727 0.632273 0.325803 1\n Si Si21 1 0.693618 0.806382 0.404763 1\n Si Si22 1 0.943477 0.056523 0.344100 1\n Si Si23 1 0.385048 0.614952 0.455897 1\n Si Si24 1 0.195318 0.304682 0.284237 1\n Si Si25 1 0.046424 0.953576 0.400595 1\n Si Si26 1 0.296978 0.203022 0.341720 1\n Si Si27 1 0.743530 0.756470 0.468068 1\n Si Si28 1 0.550916 0.449084 0.278545 1\n Si Si29 1 0.892802 0.607198 0.362365 1\n Si Si30 1 0.137295 0.862705 0.299125 1\n Si Si31 1 0.635680 0.364320 0.429516 1\n Si Si32 1 0.474813 0.025187 0.485796 1\n", "surface_energy": 1.4827677419967908, "surface_energy_EV_PER_ANG2": 0.09254708744439445, "tasks": { "OUC": 1018, "slab": 1514 } }, { "area_fraction": 0.0, "is_reconstructed": false, "miller_index": [ 1, 0, 1 ], "structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85123085\n_cell_length_b 7.43828930\n_cell_length_c 26.68210609\n_cell_angle_alpha 116.64051427\n_cell_angle_beta 90.00001464\n_cell_angle_gamma 74.99644855\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si16\n_cell_volume 653.923021015\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.028527 0.942946 0.162498 1\n Si Si2 1 0.593639 0.812722 0.050865 1\n Si Si3 1 0.785370 0.429260 0.132699 1\n Si Si4 1 0.217123 0.565753 0.017501 1\n Si Si5 1 0.215787 0.568426 0.108610 1\n Si Si6 1 0.723474 0.553052 0.233740 1\n Si Si7 1 0.976579 0.046843 0.090024 1\n Si Si8 1 0.462812 0.074376 0.219417 1\n Si Si9 1 0.023421 0.953157 0.409976 1\n Si Si10 1 0.537188 0.925624 0.280583 1\n Si Si11 1 0.784213 0.431574 0.391390 1\n Si Si12 1 0.276526 0.446948 0.266260 1\n Si Si13 1 0.214630 0.570740 0.367301 1\n Si Si14 1 0.782877 0.434247 0.482499 1\n Si Si15 1 0.971473 0.057054 0.337502 1\n Si Si16 1 0.406361 0.187278 0.449135 1\n", "surface_energy": 1.7714994466451994, "surface_energy_EV_PER_ANG2": 0.11056830382321906, "tasks": { "OUC": 1005, "slab": 1239 } }, { "area_fraction": 0.029608653874470738, "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.67052800\n_cell_length_b 13.29724137\n_cell_length_c 23.10738600\n_cell_angle_alpha 98.32645749\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.47373694\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si48\n_cell_volume 1961.7694183\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.680585 0.968573 0.165333 1\n Si Si2 1 0.929419 0.462554 0.121083 1\n Si Si3 1 0.448560 0.468992 0.031366 1\n Si Si4 1 0.165815 0.963681 0.078395 1\n Si Si5 1 0.488943 0.714436 0.143098 1\n Si Si6 1 0.730096 0.216436 0.102890 1\n Si Si7 1 0.238163 0.201040 0.016031 1\n Si Si8 1 0.960529 0.715431 0.053532 1\n Si Si9 1 0.785113 0.781979 0.145907 1\n Si Si10 1 0.037195 0.275743 0.104919 1\n Si Si11 1 0.460622 0.302778 0.050116 1\n Si Si12 1 0.231557 0.785723 0.082867 1\n Si Si13 1 0.563837 0.528342 0.125008 1\n Si Si14 1 0.782796 0.032362 0.082653 1\n Si Si15 1 0.417977 0.049648 0.052437 1\n Si Si16 1 0.110753 0.545163 0.065621 1\n Si Si17 1 0.688153 0.965544 0.331975 1\n Si Si18 1 0.932032 0.470139 0.290207 1\n Si Si19 1 0.433879 0.468596 0.205402 1\n Si Si20 1 0.181669 0.967667 0.246453 1\n Si Si21 1 0.475644 0.718067 0.308794 1\n Si Si22 1 0.723683 0.219356 0.270199 1\n Si Si23 1 0.220642 0.220607 0.186704 1\n Si Si24 1 0.975474 0.716823 0.224378 1\n Si Si25 1 0.779358 0.779393 0.313296 1\n Si Si26 1 0.024526 0.283177 0.275622 1\n Si Si27 1 0.524356 0.281933 0.191205 1\n Si Si28 1 0.276317 0.780644 0.229801 1\n Si Si29 1 0.566121 0.531404 0.294598 1\n Si Si30 1 0.818331 0.032333 0.253546 1\n Si Si31 1 0.311847 0.034456 0.168025 1\n Si Si32 1 0.067968 0.529861 0.209793 1\n Si Si33 1 0.582023 0.950352 0.447562 1\n Si Si34 1 0.889247 0.454837 0.434379 1\n Si Si35 1 0.436163 0.471658 0.374991 1\n Si Si36 1 0.217204 0.967638 0.417347 1\n Si Si37 1 0.539378 0.697222 0.449884 1\n Si Si38 1 0.768443 0.214277 0.417132 1\n Si Si39 1 0.214887 0.218021 0.354093 1\n Si Si40 1 0.962805 0.724256 0.395081 1\n Si Si41 1 0.761837 0.798960 0.483969 1\n Si Si42 1 0.039471 0.284569 0.446467 1\n Si Si43 1 0.511057 0.285564 0.356902 1\n Si Si44 1 0.269904 0.783564 0.397110 1\n Si Si45 1 0.551440 0.531008 0.468634 1\n Si Si46 1 0.834185 0.036319 0.421605 1\n Si Si47 1 0.319415 0.031427 0.334667 1\n Si Si48 1 0.070581 0.537446 0.378916 1\n", "surface_energy": 1.353887472476267, "surface_energy_EV_PER_ANG2": 0.08450301335554848, "tasks": { "OUC": 1012, "slab": 1517 } }, { "area_fraction": 0.0, "is_reconstructed": false, "miller_index": [ 2, 0, 1 ], "structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85123085\n_cell_length_b 13.29724137\n_cell_length_c 26.68210956\n_cell_angle_alpha 104.52626132\n_cell_angle_beta 90.00001035\n_cell_angle_gamma 81.67353694\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si32\n_cell_volume 1307.84610907\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.261272 0.477455 0.099454 1\n Si Si2 1 0.015472 0.969056 0.162230 1\n Si Si3 1 0.765196 0.469608 0.224853 1\n Si Si4 1 0.517829 0.964343 0.034813 1\n Si Si5 1 0.894767 0.210466 0.107029 1\n Si Si6 1 0.639290 0.721420 0.175353 1\n Si Si7 1 0.391804 0.216392 0.233325 1\n Si Si8 1 0.150117 0.699766 0.049049 1\n Si Si9 1 0.351499 0.297002 0.092919 1\n Si Si10 1 0.108475 0.783049 0.140631 1\n Si Si11 1 0.858803 0.282395 0.200148 1\n Si Si12 1 0.602249 0.795502 0.040637 1\n Si Si13 1 0.988228 0.023544 0.084651 1\n Si Si14 1 0.732244 0.535512 0.150371 1\n Si Si15 1 0.485103 0.029795 0.211721 1\n Si Si16 1 0.243552 0.512896 0.015511 1\n Si Si17 1 0.267756 0.464488 0.349629 1\n Si Si18 1 0.011772 0.976456 0.415349 1\n Si Si19 1 0.756448 0.487104 0.484489 1\n Si Si20 1 0.514897 0.970205 0.288279 1\n Si Si21 1 0.891525 0.216951 0.359369 1\n Si Si22 1 0.648501 0.702998 0.407081 1\n Si Si23 1 0.397751 0.204498 0.459363 1\n Si Si24 1 0.141197 0.717605 0.299852 1\n Si Si25 1 0.360710 0.278580 0.324647 1\n Si Si26 1 0.105233 0.789534 0.392971 1\n Si Si27 1 0.849883 0.300234 0.450951 1\n Si Si28 1 0.608196 0.783608 0.266675 1\n Si Si29 1 0.984528 0.030944 0.337770 1\n Si Si30 1 0.738728 0.522545 0.400546 1\n Si Si31 1 0.482171 0.035657 0.465187 1\n Si Si32 1 0.234804 0.530392 0.275147 1\n", "surface_energy": 1.4723680900143772, "surface_energy_EV_PER_ANG2": 0.09189799219221989, "tasks": { "OUC": 1022, "slab": 1241 } }, { "area_fraction": 0.004355184738598062, "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.67052800\n_cell_length_b 7.43828930\n_cell_length_c 23.10738600\n_cell_angle_alpha 105.00354126\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 63.35948361\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si24\n_cell_volume 980.884786217\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.697899 0.941516 0.162190 1\n Si Si2 1 0.205314 0.915508 0.073492 1\n Si Si3 1 0.604887 0.439601 0.116026 1\n Si Si4 1 0.208217 0.430465 0.064430 1\n Si Si5 1 0.877532 0.567702 0.131013 1\n Si Si6 1 0.436507 0.549705 0.031265 1\n Si Si7 1 0.783076 0.066685 0.085405 1\n Si Si8 1 0.422825 0.079236 0.053130 1\n Si Si9 1 0.703994 0.935839 0.330754 1\n Si Si10 1 0.198319 0.934177 0.243507 1\n Si Si11 1 0.612120 0.439449 0.287489 1\n Si Si12 1 0.113034 0.438724 0.202661 1\n Si Si13 1 0.886965 0.561276 0.297339 1\n Si Si14 1 0.387880 0.560551 0.212511 1\n Si Si15 1 0.801681 0.065823 0.256493 1\n Si Si16 1 0.296006 0.064161 0.169246 1\n Si Si17 1 0.577175 0.920764 0.446870 1\n Si Si18 1 0.216924 0.933315 0.414595 1\n Si Si19 1 0.563493 0.450295 0.468735 1\n Si Si20 1 0.122468 0.432298 0.368987 1\n Si Si21 1 0.791783 0.569535 0.435570 1\n Si Si22 1 0.395113 0.560399 0.383974 1\n Si Si23 1 0.794686 0.084492 0.426509 1\n Si Si24 1 0.302101 0.058484 0.337810 1\n", "surface_energy": 1.4004601026471655, "surface_energy_EV_PER_ANG2": 0.08740984842813863, "tasks": { "OUC": 994, "slab": 1245 } }, { "area_fraction": 0.09284715617318579, "is_reconstructed": false, "miller_index": [ 2, -1, 2 ], "structure": "# generated using pymatgen\ndata_Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.67052739\n_cell_length_b 7.43828930\n_cell_length_c 39.96480304\n_cell_angle_alpha 81.61894360\n_cell_angle_beta 89.99999699\n_cell_angle_gamma 90.00000536\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si\n_chemical_formula_sum Si48\n_cell_volume 1961.76940264\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.331119 0.717891 0.087015 1\n Si Si2 1 0.834312 0.541145 0.130699 1\n Si Si3 1 0.429483 0.954317 0.029840 1\n Si Si4 1 0.334024 0.377235 0.171606 1\n Si Si5 1 0.792563 0.881858 0.045293 1\n Si Si6 1 0.834127 0.208310 0.213811 1\n Si Si7 1 0.168881 0.217891 0.087015 1\n Si Si8 1 0.665688 0.041145 0.130699 1\n Si Si9 1 0.070517 0.454317 0.029840 1\n Si Si10 1 0.165976 0.877235 0.171606 1\n Si Si11 1 0.707437 0.381858 0.045293 1\n Si Si12 1 0.665873 0.708310 0.213811 1\n Si Si13 1 0.332989 0.962562 0.119406 1\n Si Si14 1 0.832608 0.790386 0.161705 1\n Si Si15 1 0.367812 0.267667 0.034119 1\n Si Si16 1 0.332880 0.625933 0.202840 1\n Si Si17 1 0.832048 0.119867 0.078578 1\n Si Si18 1 0.833154 0.457536 0.244964 1\n Si Si19 1 0.167011 0.462562 0.119406 1\n Si Si20 1 0.667392 0.290386 0.161705 1\n Si Si21 1 0.132188 0.767667 0.034119 1\n Si Si22 1 0.167120 0.125933 0.202840 1\n Si Si23 1 0.667952 0.619867 0.078578 1\n Si Si24 1 0.666846 0.957536 0.244964 1\n Si Si25 1 0.332608 0.709614 0.338295 1\n Si Si26 1 0.832989 0.537438 0.380594 1\n Si Si27 1 0.333154 0.042464 0.255036 1\n Si Si28 1 0.332048 0.380133 0.421422 1\n Si Si29 1 0.832880 0.874067 0.297160 1\n Si Si30 1 0.867812 0.232333 0.465881 1\n Si Si31 1 0.167392 0.209614 0.338295 1\n Si Si32 1 0.667011 0.037438 0.380594 1\n Si Si33 1 0.166846 0.542464 0.255036 1\n Si Si34 1 0.167952 0.880133 0.421422 1\n Si Si35 1 0.667120 0.374067 0.297160 1\n Si Si36 1 0.632188 0.732333 0.465881 1\n Si Si37 1 0.334312 0.958855 0.369301 1\n Si Si38 1 0.831119 0.782109 0.412985 1\n Si Si39 1 0.334127 0.291690 0.286189 1\n Si Si40 1 0.292563 0.618142 0.454707 1\n Si Si41 1 0.834024 0.122765 0.328394 1\n Si Si42 1 0.929483 0.545683 0.470160 1\n Si Si43 1 0.165688 0.458855 0.369301 1\n Si Si44 1 0.668881 0.282109 0.412985 1\n Si Si45 1 0.165873 0.791690 0.286189 1\n Si Si46 1 0.207437 0.118142 0.454707 1\n Si Si47 1 0.665976 0.622765 0.328394 1\n Si Si48 1 0.570517 0.045683 0.470160 1\n", "surface_energy": 1.4589071531038298, "surface_energy_EV_PER_ANG2": 0.09105782655463578, "tasks": { "OUC": 1020, "slab": 1249 } } ], "weighted_surface_energy": 1.3758386344149793, "weighted_surface_energy_EV_PER_ANG2": 0.08587309718318308 }, { "e_above_hull": 0, "material_id": "mp-37", "polymorph": 0, "pretty_formula": "Th", "shape_factor": 5.047675160645183, "spacegroup": { "number": 225, "symbol": "Fm-3m" }, "surface_anisotropy": 0.036085499633390715, "surfaces": [ { "area_fraction": 0.20347039137999348, "initial_structure": "# generated using pymatgen\ndata_Th\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04564900\n_cell_length_b 7.96992989\n_cell_length_c 31.87972178\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th\n_chemical_formula_sum Th20\n_cell_volume 1281.99419572\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1 0.000000 0.600000 0.200000 1\n Th Th2 1 0.000000 0.200000 0.150000 1\n Th Th3 1 0.000000 0.800000 0.100000 1\n Th Th4 1 0.000000 0.400000 0.050000 1\n Th Th5 1 0.000000 0.000000 0.000000 1\n Th Th6 1 0.500000 0.500000 0.125000 1\n Th Th7 1 0.500000 0.100000 0.075000 1\n Th Th8 1 0.500000 0.700000 0.025000 1\n Th Th9 1 0.500000 0.300000 0.225000 1\n Th Th10 1 0.500000 0.900000 0.175000 1\n Th Th11 1 0.000000 0.600000 0.450000 1\n Th Th12 1 0.000000 0.200000 0.400000 1\n Th Th13 1 0.000000 0.800000 0.350000 1\n Th Th14 1 0.000000 0.400000 0.300000 1\n Th Th15 1 0.000000 0.000000 0.250000 1\n Th Th16 1 0.500000 0.500000 0.375000 1\n Th Th17 1 0.500000 0.100000 0.325000 1\n Th Th18 1 0.500000 0.700000 0.275000 1\n Th Th19 1 0.500000 0.300000 0.475000 1\n Th Th20 1 0.500000 0.900000 0.425000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Th\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04564900\n_cell_length_b 7.96992989\n_cell_length_c 31.87972178\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th\n_chemical_formula_sum Th20\n_cell_volume 1281.99419572\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1 0.000000 0.600072 0.200163 1\n Th Th2 1 0.000000 0.197792 0.150006 1\n Th Th3 1 0.000000 0.795506 0.101277 1\n Th Th4 1 0.000000 0.395260 0.050298 1\n Th Th5 1 0.000000 0.990674 0.005932 1\n Th Th6 1 0.500000 0.493479 0.124551 1\n Th Th7 1 0.500000 0.102437 0.073488 1\n Th Th8 1 0.500000 0.703836 0.029346 1\n Th Th9 1 0.500000 0.300792 0.225697 1\n Th Th10 1 0.500000 0.899953 0.174369 1\n Th Th11 1 0.000000 0.596164 0.445654 1\n Th Th12 1 0.000000 0.197563 0.401512 1\n Th Th13 1 0.000000 0.806521 0.350449 1\n Th Th14 1 0.000000 0.400047 0.300631 1\n Th Th15 1 0.000000 0.999208 0.249303 1\n Th Th16 1 0.500000 0.504494 0.373723 1\n Th Th17 1 0.500000 0.102208 0.324994 1\n Th Th18 1 0.500000 0.699928 0.274837 1\n Th Th19 1 0.500000 0.309326 0.469068 1\n Th Th20 1 0.500000 0.904740 0.424702 1\n", "surface_energy": 1.3184282191840786, "surface_energy_EV_PER_ANG2": 0.08228982074135942, "tasks": { "OUC": 1572, "slab": 1597 } }, { "area_fraction": 0.4456089419663006, "initial_structure": "# generated using pymatgen\ndata_Th\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.99080947\n_cell_length_b 6.17175035\n_cell_length_c 37.75675632\n_cell_angle_alpha 90.15545491\n_cell_angle_beta 90.06482137\n_cell_angle_gamma 75.01444874\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th\n_chemical_formula_sum Th28\n_cell_volume 1798.72707093\n_cell_formula_units_Z 28\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1 0.428568 0.857148 0.035715 1\n Th Th2 1 0.857148 0.714284 0.071428 1\n Th Th3 1 0.000000 0.000000 0.250000 1\n Th Th4 1 0.285719 0.571428 0.107142 1\n Th Th5 1 0.714281 0.428572 0.142858 1\n Th Th6 1 0.142852 0.285716 0.178572 1\n Th Th7 1 0.571432 0.142852 0.214285 1\n Th Th8 1 0.500000 0.000000 0.125000 1\n Th Th9 1 0.928568 0.857148 0.160715 1\n Th Th10 1 0.071432 0.142852 0.089285 1\n Th Th11 1 0.357148 0.714284 0.196428 1\n Th Th12 1 0.785719 0.571428 0.232142 1\n Th Th13 1 0.214281 0.428572 0.017858 1\n Th Th14 1 0.642852 0.285716 0.053572 1\n Th Th15 1 0.428568 0.857148 0.285715 1\n Th Th16 1 0.857148 0.714284 0.321428 1\n Th Th17 1 0.000000 0.000000 0.500000 1\n Th Th18 1 0.285719 0.571428 0.357142 1\n Th Th19 1 0.714281 0.428572 0.392858 1\n Th Th20 1 0.142852 0.285716 0.428572 1\n Th Th21 1 0.571432 0.142852 0.464285 1\n Th Th22 1 0.500000 0.000000 0.375000 1\n Th Th23 1 0.928568 0.857148 0.410715 1\n Th Th24 1 0.071432 0.142852 0.339285 1\n Th Th25 1 0.357148 0.714284 0.446428 1\n Th Th26 1 0.785719 0.571428 0.482142 1\n Th Th27 1 0.214281 0.428572 0.267858 1\n Th Th28 1 0.642852 0.285716 0.303572 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 2 ], "structure": "# generated using pymatgen\ndata_Th\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.99080947\n_cell_length_b 6.17175035\n_cell_length_c 37.75675632\n_cell_angle_alpha 90.15545491\n_cell_angle_beta 90.06482137\n_cell_angle_gamma 75.01444874\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th\n_chemical_formula_sum Th28\n_cell_volume 1798.72707093\n_cell_formula_units_Z 28\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1 0.422186 0.853926 0.039701 1\n Th Th2 1 0.857245 0.710742 0.071516 1\n Th Th3 1 0.999220 0.999137 0.250033 1\n Th Th4 1 0.283435 0.577230 0.109222 1\n Th Th5 1 0.714422 0.428622 0.142923 1\n Th Th6 1 0.142100 0.284948 0.178553 1\n Th Th7 1 0.570006 0.143834 0.214363 1\n Th Th8 1 0.498758 0.007757 0.125482 1\n Th Th9 1 0.926577 0.858909 0.160829 1\n Th Th10 1 0.064226 0.143777 0.088241 1\n Th Th11 1 0.356360 0.716487 0.196700 1\n Th Th12 1 0.784418 0.570647 0.231746 1\n Th Th13 1 0.222516 0.418656 0.025147 1\n Th Th14 1 0.639337 0.288394 0.053577 1\n Th Th15 1 0.429901 0.857892 0.286115 1\n Th Th16 1 0.857965 0.712080 0.321157 1\n Th Th17 1 0.991716 0.009929 0.492706 1\n Th Th18 1 0.287713 0.569662 0.357026 1\n Th Th19 1 0.715529 0.420827 0.392374 1\n Th Th20 1 0.150040 0.284796 0.429619 1\n Th Th21 1 0.574920 0.140174 0.464281 1\n Th Th22 1 0.499843 0.999947 0.374930 1\n Th Th23 1 0.930854 0.851354 0.408634 1\n Th Th24 1 0.072190 0.143625 0.339297 1\n Th Th25 1 0.357064 0.717838 0.446345 1\n Th Th26 1 0.792070 0.574665 0.478160 1\n Th Th27 1 0.215089 0.429419 0.267825 1\n Th Th28 1 0.644299 0.284725 0.303496 1\n", "surface_energy": 1.253803379010435, "surface_energy_EV_PER_ANG2": 0.07825625529126673, "tasks": { "OUC": 1580, "slab": 1624 } }, { "area_fraction": 0.3435146133197612, "initial_structure": "# generated using pymatgen\ndata_Th\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56663500\n_cell_length_b 8.73777710\n_cell_length_c 24.71781516\n_cell_angle_alpha 89.85153492\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th\n_chemical_formula_sum Th12\n_cell_volume 770.314816514\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1 0.000000 0.666667 0.083333 1\n Th Th2 1 0.000000 0.000000 0.000000 1\n Th Th3 1 0.000000 0.333333 0.166667 1\n Th Th4 1 0.500000 0.666667 0.208333 1\n Th Th5 1 0.500000 0.000000 0.125000 1\n Th Th6 1 0.500000 0.333333 0.041667 1\n Th Th7 1 0.000000 0.666667 0.333333 1\n Th Th8 1 0.000000 0.000000 0.250000 1\n Th Th9 1 0.000000 0.333333 0.416667 1\n Th Th10 1 0.500000 0.666667 0.458333 1\n Th Th11 1 0.500000 0.000000 0.375000 1\n Th Th12 1 0.500000 0.333333 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 2 ], "structure": "# generated using pymatgen\ndata_Th\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56663500\n_cell_length_b 8.73777710\n_cell_length_c 24.71781516\n_cell_angle_alpha 89.85153492\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th\n_chemical_formula_sum Th12\n_cell_volume 770.314816514\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1 0.000000 0.664422 0.081114 1\n Th Th2 1 0.000000 0.007622 0.010238 1\n Th Th3 1 0.000000 0.333006 0.167317 1\n Th Th4 1 0.500000 0.666104 0.206185 1\n Th Th5 1 0.500000 0.995890 0.128510 1\n Th Th6 1 0.500000 0.330322 0.043836 1\n Th Th7 1 0.000000 0.670777 0.329823 1\n Th Th8 1 0.000000 0.000563 0.252148 1\n Th Th9 1 0.000000 0.336344 0.414498 1\n Th Th10 1 0.500000 0.659045 0.448095 1\n Th Th11 1 0.500000 0.002245 0.377219 1\n Th Th12 1 0.500000 0.333659 0.291017 1\n", "surface_energy": 1.1955052447355277, "surface_energy_EV_PER_ANG2": 0.07461757178219658, "tasks": { "OUC": 1573, "slab": 1586 } }, { "area_fraction": 0.007406053333944714, "initial_structure": "# generated using pymatgen\ndata_Th\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04557741\n_cell_length_b 6.17712918\n_cell_length_c 28.53615892\n_cell_angle_alpha 73.22025956\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 65.89513572\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th\n_chemical_formula_sum Th12\n_cell_volume 770.163468824\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1 0.666667 0.666667 0.083333 1\n Th Th2 1 0.000000 0.000000 0.000000 1\n Th Th3 1 0.333333 0.333333 0.166667 1\n Th Th4 1 0.666667 0.666667 0.208333 1\n Th Th5 1 0.000000 0.000000 0.125000 1\n Th Th6 1 0.333333 0.333333 0.041667 1\n Th Th7 1 0.666667 0.666667 0.333333 1\n Th Th8 1 0.000000 0.000000 0.250000 1\n Th Th9 1 0.333333 0.333333 0.416667 1\n Th Th10 1 0.666667 0.666667 0.458333 1\n Th Th11 1 0.000000 0.000000 0.375000 1\n Th Th12 1 0.333333 0.333333 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Th\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04557741\n_cell_length_b 6.17712918\n_cell_length_c 28.53615892\n_cell_angle_alpha 73.22025956\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 65.89513572\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th\n_chemical_formula_sum Th12\n_cell_volume 770.163468824\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1 0.664223 0.671556 0.079898 1\n Th Th2 1 0.004167 0.991667 0.008074 1\n Th Th3 1 0.329474 0.341051 0.166963 1\n Th Th4 1 0.665983 0.668034 0.207348 1\n Th Th5 1 0.998407 0.003185 0.126516 1\n Th Th6 1 0.335055 0.329889 0.044555 1\n Th Th7 1 0.668260 0.663482 0.331817 1\n Th Th8 1 0.000684 0.998633 0.250985 1\n Th Th9 1 0.331611 0.336777 0.413779 1\n Th Th10 1 0.662500 0.675000 0.450259 1\n Th Th11 1 0.002444 0.995111 0.378435 1\n Th Th12 1 0.337192 0.325615 0.291371 1\n", "surface_energy": 1.3349097063670654, "surface_energy_EV_PER_ANG2": 0.08331851430700406, "tasks": { "OUC": 1583, "slab": 1596 } } ], "weighted_surface_energy": 1.247527037266851, "weighted_surface_energy_EV_PER_ANG2": 0.07786451683370346 }, { "e_above_hull": 0.0018265374999999473, "material_id": "mp-639727", "polymorph": 1, "pretty_formula": "Cs", "shape_factor": 5.3416940838136435, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.06037028336239593, "surfaces": [ { "area_fraction": 0.011977708134021867, "initial_structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 17.99346300\n_cell_length_b 9.52612900\n_cell_length_c 21.87319200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs16\n_cell_volume 3749.24118132\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.000000 0.500000 0.125000 1\n Cs Cs2 1 0.000000 0.000000 0.000000 1\n Cs Cs3 1 0.750000 0.333307 0.000000 1\n Cs Cs4 1 0.750000 0.833307 0.125000 1\n Cs Cs5 1 0.500000 0.500000 0.125000 1\n Cs Cs6 1 0.500000 0.000000 0.000000 1\n Cs Cs7 1 0.250000 0.666693 0.000000 1\n Cs Cs8 1 0.250000 0.166693 0.125000 1\n Cs Cs9 1 0.000000 0.500000 0.375000 1\n Cs Cs10 1 0.000000 0.000000 0.250000 1\n Cs Cs11 1 0.750000 0.333307 0.250000 1\n Cs Cs12 1 0.750000 0.833307 0.375000 1\n Cs Cs13 1 0.500000 0.500000 0.375000 1\n Cs Cs14 1 0.500000 0.000000 0.250000 1\n Cs Cs15 1 0.250000 0.666693 0.250000 1\n Cs Cs16 1 0.250000 0.166693 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 17.99346300\n_cell_length_b 9.52612900\n_cell_length_c 21.87319200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs16\n_cell_volume 3749.24118132\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.000000 0.500000 0.124013 1\n Cs Cs2 1 0.000000 0.000000 0.001770 1\n Cs Cs3 1 0.750000 0.336161 0.002771 1\n Cs Cs4 1 0.750000 0.834961 0.124255 1\n Cs Cs5 1 0.500000 0.500000 0.124013 1\n Cs Cs6 1 0.500000 0.000000 0.001770 1\n Cs Cs7 1 0.250000 0.663839 0.002771 1\n Cs Cs8 1 0.250000 0.165039 0.124255 1\n Cs Cs9 1 0.000000 0.500000 0.373230 1\n Cs Cs10 1 0.000000 0.000000 0.250987 1\n Cs Cs11 1 0.750000 0.334961 0.250745 1\n Cs Cs12 1 0.750000 0.836161 0.372229 1\n Cs Cs13 1 0.500000 0.500000 0.373230 1\n Cs Cs14 1 0.500000 0.000000 0.250987 1\n Cs Cs15 1 0.250000 0.665039 0.250745 1\n Cs Cs16 1 0.250000 0.163839 0.372229 1\n", "surface_energy": 0.07406651341142242, "surface_energy_EV_PER_ANG2": 0.004622868369227823, "tasks": { "OUC": 1023, "slab": 1212 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 17.91705300\n_cell_length_b 14.62701743\n_cell_length_c 21.83331900\n_cell_angle_alpha 79.24651257\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs24\n_cell_volume 5621.44195499\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.000000 0.666667 0.166667 1\n Cs Cs2 1 0.000000 0.333333 0.083333 1\n Cs Cs3 1 0.000000 0.000000 0.000000 1\n Cs Cs4 1 0.750000 0.555566 0.055554 1\n Cs Cs5 1 0.750000 0.222232 0.222221 1\n Cs Cs6 1 0.750000 0.888899 0.138888 1\n Cs Cs7 1 0.500000 0.666667 0.166667 1\n Cs Cs8 1 0.500000 0.333333 0.083333 1\n Cs Cs9 1 0.500000 0.000000 0.000000 1\n Cs Cs10 1 0.250000 0.777768 0.027779 1\n Cs Cs11 1 0.250000 0.444434 0.194446 1\n Cs Cs12 1 0.250000 0.111101 0.111112 1\n Cs Cs13 1 0.000000 0.666667 0.416667 1\n Cs Cs14 1 0.000000 0.333333 0.333333 1\n Cs Cs15 1 0.000000 0.000000 0.250000 1\n Cs Cs16 1 0.750000 0.555566 0.305554 1\n Cs Cs17 1 0.750000 0.222232 0.472221 1\n Cs Cs18 1 0.750000 0.888899 0.388888 1\n Cs Cs19 1 0.500000 0.666667 0.416667 1\n Cs Cs20 1 0.500000 0.333333 0.333333 1\n Cs Cs21 1 0.500000 0.000000 0.250000 1\n Cs Cs22 1 0.250000 0.777768 0.277779 1\n Cs Cs23 1 0.250000 0.444434 0.444446 1\n Cs Cs24 1 0.250000 0.111101 0.361112 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 17.91705300\n_cell_length_b 14.62701743\n_cell_length_c 21.83331900\n_cell_angle_alpha 79.24651257\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs24\n_cell_volume 5621.44195499\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.999977 0.662776 0.168389 1\n Cs Cs2 1 0.001019 0.330504 0.086209 1\n Cs Cs3 1 0.000643 0.994003 0.011841 1\n Cs Cs4 1 0.750000 0.560166 0.061707 1\n Cs Cs5 1 0.750000 0.225497 0.207959 1\n Cs Cs6 1 0.750000 0.895353 0.137200 1\n Cs Cs7 1 0.500023 0.662776 0.168389 1\n Cs Cs8 1 0.498981 0.330504 0.086209 1\n Cs Cs9 1 0.499357 0.994003 0.011841 1\n Cs Cs10 1 0.250000 0.773101 0.033410 1\n Cs Cs11 1 0.250000 0.439928 0.194922 1\n Cs Cs12 1 0.250000 0.112942 0.105771 1\n Cs Cs13 1 0.000675 0.665531 0.414005 1\n Cs Cs14 1 0.002338 0.331098 0.335282 1\n Cs Cs15 1 0.998998 0.999915 0.256859 1\n Cs Cs16 1 0.750000 0.563672 0.304807 1\n Cs Cs17 1 0.750000 0.231465 0.451182 1\n Cs Cs18 1 0.750000 0.893404 0.385878 1\n Cs Cs19 1 0.499325 0.665531 0.414005 1\n Cs Cs20 1 0.497662 0.331098 0.335282 1\n Cs Cs21 1 0.501002 0.999915 0.256859 1\n Cs Cs22 1 0.250000 0.779046 0.275832 1\n Cs Cs23 1 0.250000 0.449223 0.439868 1\n Cs Cs24 1 0.250000 0.108552 0.356293 1\n", "surface_energy": 0.07735950416886818, "surface_energy_EV_PER_ANG2": 0.00482840069566791, "tasks": { "OUC": 1040, "slab": 1192 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 14.67688732\n_cell_length_b 18.78215024\n_cell_length_c 21.69584400\n_cell_angle_alpha 98.30203821\n_cell_angle_beta 79.35175037\n_cell_angle_gamma 77.22738477\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs22\n_cell_volume 5624.23930844\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.000000 0.000000 0.479167 1\n Cs Cs2 1 0.333333 0.000000 0.312500 1\n Cs Cs3 1 0.666667 0.000000 0.395833 1\n Cs Cs4 1 0.027722 0.250011 0.381953 1\n Cs Cs5 1 0.361055 0.250011 0.465286 1\n Cs Cs6 1 0.833333 0.500000 0.312500 1\n Cs Cs7 1 0.166667 0.500000 0.395833 1\n Cs Cs8 1 0.500000 0.500000 0.479167 1\n Cs Cs9 1 0.972278 0.749989 0.326381 1\n Cs Cs10 1 0.305612 0.749989 0.409714 1\n Cs Cs11 1 0.000000 0.000000 0.729167 1\n Cs Cs12 1 0.333333 0.000000 0.562500 1\n Cs Cs13 1 0.666667 0.000000 0.645833 1\n Cs Cs14 1 0.027722 0.250011 0.631953 1\n Cs Cs15 1 0.361055 0.250011 0.715286 1\n Cs Cs16 1 0.694388 0.250011 0.548620 1\n Cs Cs17 1 0.833333 0.500000 0.562500 1\n Cs Cs18 1 0.166667 0.500000 0.645833 1\n Cs Cs19 1 0.500000 0.500000 0.729167 1\n Cs Cs20 1 0.638945 0.749989 0.493047 1\n Cs Cs21 1 0.972278 0.749989 0.576381 1\n Cs Cs22 1 0.305612 0.749989 0.659714 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 14.67688732\n_cell_length_b 18.78215024\n_cell_length_c 21.69584400\n_cell_angle_alpha 98.30203821\n_cell_angle_beta 79.35175037\n_cell_angle_gamma 77.22738477\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs22\n_cell_volume 5624.23930844\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.998497 0.998534 0.474251 1\n Cs Cs2 1 0.328116 0.000752 0.324558 1\n Cs Cs3 1 0.667087 0.000506 0.394408 1\n Cs Cs4 1 0.020475 0.251058 0.380270 1\n Cs Cs5 1 0.360832 0.250450 0.463471 1\n Cs Cs6 1 0.835767 0.502699 0.319254 1\n Cs Cs7 1 0.164428 0.499194 0.394741 1\n Cs Cs8 1 0.501322 0.495354 0.473516 1\n Cs Cs9 1 0.967631 0.750990 0.330744 1\n Cs Cs10 1 0.310732 0.747276 0.409477 1\n Cs Cs11 1 0.005217 0.999248 0.717109 1\n Cs Cs12 1 0.334836 0.001466 0.567416 1\n Cs Cs13 1 0.666247 0.999494 0.647258 1\n Cs Cs14 1 0.022602 0.252724 0.632190 1\n Cs Cs15 1 0.365702 0.249010 0.710923 1\n Cs Cs16 1 0.695255 0.249480 0.549681 1\n Cs Cs17 1 0.832011 0.504646 0.568151 1\n Cs Cs18 1 0.168906 0.500806 0.646925 1\n Cs Cs19 1 0.497566 0.497301 0.722413 1\n Cs Cs20 1 0.638078 0.750520 0.491986 1\n Cs Cs21 1 0.972501 0.749550 0.578196 1\n Cs Cs22 1 0.312859 0.748942 0.661397 1\n", "surface_energy": 0.07474440508318649, "surface_energy_EV_PER_ANG2": 0.0046651790413902005, "tasks": { "OUC": 2493, "slab": 2675 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.48196616\n_cell_length_b 18.02602300\n_cell_length_c 32.89179900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000095\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs12\n_cell_volume 2814.84531828\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.000000 0.000000 0.000000 1\n Cs Cs2 1 0.333334 0.250000 0.055556 1\n Cs Cs3 1 0.000000 0.500000 0.000000 1\n Cs Cs4 1 0.666666 0.750000 0.111111 1\n Cs Cs5 1 0.000000 0.000000 0.166667 1\n Cs Cs6 1 0.333334 0.250000 0.222222 1\n Cs Cs7 1 0.000000 0.500000 0.166667 1\n Cs Cs8 1 0.666666 0.750000 0.277778 1\n Cs Cs9 1 0.000000 0.000000 0.333333 1\n Cs Cs10 1 0.333334 0.250000 0.388889 1\n Cs Cs11 1 0.000000 0.500000 0.333333 1\n Cs Cs12 1 0.666666 0.750000 0.444444 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.48196616\n_cell_length_b 18.02602300\n_cell_length_c 32.89179900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000095\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs12\n_cell_volume 2814.84531828\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.990318 0.997325 0.003227 1\n Cs Cs2 1 0.346479 0.250000 0.051174 1\n Cs Cs3 1 0.990318 0.502675 0.003227 1\n Cs Cs4 1 0.692988 0.750000 0.102337 1\n Cs Cs5 1 0.991308 0.001559 0.169564 1\n Cs Cs6 1 0.333705 0.250000 0.222098 1\n Cs Cs7 1 0.991308 0.498441 0.169564 1\n Cs Cs8 1 0.682938 0.750000 0.272354 1\n Cs Cs9 1 0.981473 0.999847 0.339509 1\n Cs Cs10 1 0.336691 0.250000 0.387770 1\n Cs Cs11 1 0.981473 0.500153 0.339509 1\n Cs Cs12 1 0.681001 0.750000 0.439666 1\n", "surface_energy": 0.07430104338573497, "surface_energy_EV_PER_ANG2": 0.004637506579532968, "tasks": { "OUC": 1007, "slab": 1230 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 14.69603279\n_cell_length_b 18.76254313\n_cell_length_c 21.76968500\n_cell_angle_alpha 81.66073861\n_cell_angle_beta 79.32916789\n_cell_angle_gamma 73.48962811\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs24\n_cell_volume 5628.37030933\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.000000 0.000000 0.000000 1\n Cs Cs2 1 0.666667 0.000000 0.916667 1\n Cs Cs3 1 0.333333 0.000000 0.833333 1\n Cs Cs4 1 0.805528 0.250004 0.868058 1\n Cs Cs5 1 0.472194 0.250004 0.784725 1\n Cs Cs6 1 0.138861 0.250004 0.951392 1\n Cs Cs7 1 0.833333 0.500000 0.958333 1\n Cs Cs8 1 0.500000 0.500000 0.875000 1\n Cs Cs9 1 0.166667 0.500000 0.791667 1\n Cs Cs10 1 0.861139 0.749996 0.798608 1\n Cs Cs11 1 0.527806 0.749996 0.965275 1\n Cs Cs12 1 0.194472 0.749996 0.881942 1\n Cs Cs13 1 0.000000 0.000000 0.750000 1\n Cs Cs14 1 0.666667 0.000000 0.666667 1\n Cs Cs15 1 0.333333 0.000000 0.583333 1\n Cs Cs16 1 0.805528 0.250004 0.618058 1\n Cs Cs17 1 0.472194 0.250004 0.534725 1\n Cs Cs18 1 0.138861 0.250004 0.701392 1\n Cs Cs19 1 0.833333 0.500000 0.708333 1\n Cs Cs20 1 0.500000 0.500000 0.625000 1\n Cs Cs21 1 0.166667 0.500000 0.541667 1\n Cs Cs22 1 0.861139 0.749996 0.548608 1\n Cs Cs23 1 0.527806 0.749996 0.715275 1\n Cs Cs24 1 0.194472 0.749996 0.631942 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 14.69603279\n_cell_length_b 18.76254313\n_cell_length_c 21.76968500\n_cell_angle_alpha 81.66073861\n_cell_angle_beta 79.32916789\n_cell_angle_gamma 73.48962811\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs24\n_cell_volume 5628.37030933\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.006896 0.000922 0.988213 1\n Cs Cs2 1 0.668249 0.000999 0.916215 1\n Cs Cs3 1 0.336872 0.999846 0.833370 1\n Cs Cs4 1 0.804411 0.249478 0.871363 1\n Cs Cs5 1 0.476427 0.249301 0.785539 1\n Cs Cs6 1 0.141132 0.249343 0.944879 1\n Cs Cs7 1 0.835654 0.500642 0.951273 1\n Cs Cs8 1 0.498841 0.498192 0.876134 1\n Cs Cs9 1 0.169394 0.500321 0.790958 1\n Cs Cs10 1 0.859279 0.751533 0.805005 1\n Cs Cs11 1 0.525781 0.751905 0.957232 1\n Cs Cs12 1 0.188788 0.748063 0.883004 1\n Cs Cs13 1 0.999355 0.999320 0.744486 1\n Cs Cs14 1 0.670379 0.999389 0.663998 1\n Cs Cs15 1 0.333305 0.999700 0.589399 1\n Cs Cs16 1 0.807602 0.249352 0.621415 1\n Cs Cs17 1 0.469552 0.251521 0.542155 1\n Cs Cs18 1 0.138486 0.249834 0.701242 1\n Cs Cs19 1 0.831324 0.498006 0.708499 1\n Cs Cs20 1 0.501049 0.501580 0.623505 1\n Cs Cs21 1 0.164395 0.500749 0.546118 1\n Cs Cs22 1 0.859133 0.748004 0.560806 1\n Cs Cs23 1 0.522826 0.749534 0.714581 1\n Cs Cs24 1 0.190869 0.752465 0.630609 1\n", "surface_energy": 0.07480798113587739, "surface_energy_EV_PER_ANG2": 0.004669147146671363, "tasks": { "OUC": 1488, "slab": 1498 } }, { "area_fraction": 0.2800569281292716, "initial_structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.48494637\n_cell_length_b 5.48494637\n_cell_length_c 36.04223400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000445\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs4\n_cell_volume 939.046471284\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.000000 0.000000 0.000000 1\n Cs Cs2 1 0.333333 0.666667 0.125000 1\n Cs Cs3 1 0.000000 0.000000 0.250000 1\n Cs Cs4 1 0.666667 0.333333 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.48494637\n_cell_length_b 5.48494637\n_cell_length_c 36.04223400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000445\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs4\n_cell_volume 939.046471284\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.000000 0.000000 0.000000 1\n Cs Cs2 1 0.333333 0.666667 0.125000 1\n Cs Cs3 1 0.000000 0.000000 0.250000 1\n Cs Cs4 1 0.666667 0.333333 0.375000 1\n", "surface_energy": 0.057631026567348954, "surface_energy_EV_PER_ANG2": 0.0035970459190433394, "tasks": { "OUC": 1006, "slab": 1673 } }, { "area_fraction": 0.5683567446585783, "initial_structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44815420\n_cell_length_b 18.95415459\n_cell_length_c 32.68892400\n_cell_angle_alpha 98.26312119\n_cell_angle_beta 60.00000122\n_cell_angle_gamma 81.73687789\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs12\n_cell_volume 2800.0094147\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.000000 0.000000 0.000000 1\n Cs Cs2 1 0.083334 0.250000 0.097222 1\n Cs Cs3 1 0.500000 0.500000 0.083333 1\n Cs Cs4 1 0.916666 0.750000 0.069445 1\n Cs Cs5 1 0.000000 0.000000 0.166667 1\n Cs Cs6 1 0.083334 0.250000 0.263889 1\n Cs Cs7 1 0.500000 0.500000 0.250000 1\n Cs Cs8 1 0.916666 0.750000 0.236111 1\n Cs Cs9 1 0.000000 0.000000 0.333333 1\n Cs Cs10 1 0.083334 0.250000 0.430555 1\n Cs Cs11 1 0.500000 0.500000 0.416667 1\n Cs Cs12 1 0.916666 0.750000 0.402778 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44815420\n_cell_length_b 18.95415459\n_cell_length_c 32.68892400\n_cell_angle_alpha 98.26312119\n_cell_angle_beta 60.00000122\n_cell_angle_gamma 81.73687789\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs12\n_cell_volume 2800.0094147\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.988091 0.000190 0.003938 1\n Cs Cs2 1 0.095571 0.250650 0.093035 1\n Cs Cs3 1 0.508598 0.501147 0.080276 1\n Cs Cs4 1 0.921490 0.753724 0.067216 1\n Cs Cs5 1 0.981101 0.002624 0.172529 1\n Cs Cs6 1 0.088037 0.250143 0.262298 1\n Cs Cs7 1 0.503334 0.499100 0.249039 1\n Cs Cs8 1 0.924705 0.747595 0.233832 1\n Cs Cs9 1 0.981442 0.996360 0.340126 1\n Cs Cs10 1 0.090999 0.248710 0.428215 1\n Cs Cs11 1 0.500008 0.500302 0.416614 1\n Cs Cs12 1 0.916624 0.749455 0.402883 1\n", "surface_energy": 0.06569027870923787, "surface_energy_EV_PER_ANG2": 0.004100064896046031, "tasks": { "OUC": 1013, "slab": 1674 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.55357500\n_cell_length_b 18.84200460\n_cell_length_c 21.78649400\n_cell_angle_alpha 98.31030035\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.31421044\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs16\n_cell_volume 3751.04769827\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.000000 0.000000 0.000000 1\n Cs Cs2 1 0.500000 0.000000 0.125000 1\n Cs Cs3 1 0.041673 0.250000 0.156250 1\n Cs Cs4 1 0.541673 0.250000 0.031250 1\n Cs Cs5 1 0.750000 0.500000 0.062500 1\n Cs Cs6 1 0.250000 0.500000 0.187500 1\n Cs Cs7 1 0.458327 0.750000 0.218750 1\n Cs Cs8 1 0.958327 0.750000 0.093750 1\n Cs Cs9 1 0.000000 0.000000 0.250000 1\n Cs Cs10 1 0.500000 0.000000 0.375000 1\n Cs Cs11 1 0.041673 0.250000 0.406250 1\n Cs Cs12 1 0.541673 0.250000 0.281250 1\n Cs Cs13 1 0.750000 0.500000 0.312500 1\n Cs Cs14 1 0.250000 0.500000 0.437500 1\n Cs Cs15 1 0.458327 0.750000 0.468750 1\n Cs Cs16 1 0.958327 0.750000 0.343750 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.55357500\n_cell_length_b 18.84200460\n_cell_length_c 21.78649400\n_cell_angle_alpha 98.31030035\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.31421044\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs16\n_cell_volume 3751.04769827\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.998649 0.004887 0.008360 1\n Cs Cs2 1 0.501331 0.995729 0.120999 1\n Cs Cs3 1 0.039512 0.249293 0.153865 1\n Cs Cs4 1 0.538395 0.248923 0.035627 1\n Cs Cs5 1 0.748086 0.500053 0.068924 1\n Cs Cs6 1 0.249713 0.500400 0.186886 1\n Cs Cs7 1 0.462042 0.750013 0.213370 1\n Cs Cs8 1 0.965506 0.751521 0.094887 1\n Cs Cs9 1 0.999668 0.999925 0.255075 1\n Cs Cs10 1 0.501774 0.998553 0.374934 1\n Cs Cs11 1 0.035323 0.250482 0.399809 1\n Cs Cs12 1 0.538317 0.248920 0.281639 1\n Cs Cs13 1 0.750838 0.499996 0.314717 1\n Cs Cs14 1 0.249760 0.501647 0.434202 1\n Cs Cs15 1 0.461185 0.745889 0.459620 1\n Cs Cs16 1 0.959901 0.753770 0.347085 1\n", "surface_energy": 0.0767223947349518, "surface_energy_EV_PER_ANG2": 0.004788635450699129, "tasks": { "OUC": 1036, "slab": 1187 } }, { "area_fraction": 0.0019335881460847016, "initial_structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.55310100\n_cell_length_b 36.44908612\n_cell_length_c 21.81293800\n_cell_angle_alpha 94.29008611\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 82.46988931\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs32\n_cell_volume 7508.3363793\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.750000 0.500000 0.062500 1\n Cs Cs2 1 0.000000 0.000000 0.000000 1\n Cs Cs3 1 0.500000 0.000000 0.125000 1\n Cs Cs4 1 0.250000 0.500000 0.187500 1\n Cs Cs5 1 0.854184 0.625000 0.203125 1\n Cs Cs6 1 0.104184 0.125000 0.140625 1\n Cs Cs7 1 0.604184 0.125000 0.015625 1\n Cs Cs8 1 0.354184 0.625000 0.078125 1\n Cs Cs9 1 0.625000 0.750000 0.093750 1\n Cs Cs10 1 0.875000 0.250000 0.031250 1\n Cs Cs11 1 0.375000 0.250000 0.156250 1\n Cs Cs12 1 0.125000 0.750000 0.218750 1\n Cs Cs13 1 0.395816 0.875000 0.234375 1\n Cs Cs14 1 0.645816 0.375000 0.171875 1\n Cs Cs15 1 0.145816 0.375000 0.046875 1\n Cs Cs16 1 0.895816 0.875000 0.109375 1\n Cs Cs17 1 0.750000 0.500000 0.312500 1\n Cs Cs18 1 0.000000 0.000000 0.250000 1\n Cs Cs19 1 0.500000 0.000000 0.375000 1\n Cs Cs20 1 0.250000 0.500000 0.437500 1\n Cs Cs21 1 0.854184 0.625000 0.453125 1\n Cs Cs22 1 0.104184 0.125000 0.390625 1\n Cs Cs23 1 0.604184 0.125000 0.265625 1\n Cs Cs24 1 0.354184 0.625000 0.328125 1\n Cs Cs25 1 0.625000 0.750000 0.343750 1\n Cs Cs26 1 0.875000 0.250000 0.281250 1\n Cs Cs27 1 0.375000 0.250000 0.406250 1\n Cs Cs28 1 0.125000 0.750000 0.468750 1\n Cs Cs29 1 0.395816 0.875000 0.484375 1\n Cs Cs30 1 0.645816 0.375000 0.421875 1\n Cs Cs31 1 0.145816 0.375000 0.296875 1\n Cs Cs32 1 0.895816 0.875000 0.359375 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.55310100\n_cell_length_b 36.44908612\n_cell_length_c 21.81293800\n_cell_angle_alpha 94.29008611\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 82.46988931\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs32\n_cell_volume 7508.3363793\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.750580 0.499651 0.069379 1\n Cs Cs2 1 0.001399 0.002442 0.013094 1\n Cs Cs3 1 0.501000 0.997681 0.123412 1\n Cs Cs4 1 0.250322 0.499781 0.186064 1\n Cs Cs5 1 0.849822 0.624890 0.199892 1\n Cs Cs6 1 0.100898 0.125642 0.139770 1\n Cs Cs7 1 0.597177 0.124944 0.022655 1\n Cs Cs8 1 0.348658 0.625201 0.086371 1\n Cs Cs9 1 0.623297 0.749982 0.100888 1\n Cs Cs10 1 0.875360 0.250075 0.037263 1\n Cs Cs11 1 0.374869 0.250213 0.155717 1\n Cs Cs12 1 0.122316 0.750936 0.217851 1\n Cs Cs13 1 0.399590 0.875223 0.226730 1\n Cs Cs14 1 0.650675 0.374874 0.170729 1\n Cs Cs15 1 0.151398 0.375184 0.054163 1\n Cs Cs16 1 0.903958 0.875469 0.112131 1\n Cs Cs17 1 0.749429 0.500411 0.313292 1\n Cs Cs18 1 0.001578 0.999792 0.257705 1\n Cs Cs19 1 0.502806 0.999724 0.373335 1\n Cs Cs20 1 0.249857 0.499815 0.431388 1\n Cs Cs21 1 0.847576 0.625097 0.444832 1\n Cs Cs22 1 0.097233 0.125140 0.382465 1\n Cs Cs23 1 0.598458 0.123778 0.266308 1\n Cs Cs24 1 0.347823 0.625162 0.329432 1\n Cs Cs25 1 0.628208 0.749286 0.343743 1\n Cs Cs26 1 0.874952 0.250060 0.283443 1\n Cs Cs27 1 0.375808 0.249442 0.399971 1\n Cs Cs28 1 0.123516 0.750359 0.462820 1\n Cs Cs29 1 0.399940 0.872703 0.470734 1\n Cs Cs30 1 0.651095 0.375253 0.414188 1\n Cs Cs31 1 0.151146 0.375186 0.299138 1\n Cs Cs32 1 0.899258 0.876602 0.361095 1\n", "surface_energy": 0.0746499711514624, "surface_energy_EV_PER_ANG2": 0.004659284938700039, "tasks": { "OUC": 1066, "slab": 1182 } }, { "area_fraction": 0.1376750309320435, "initial_structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.45324997\n_cell_length_b 36.44595316\n_cell_length_c 38.21326107\n_cell_angle_alpha 97.53093165\n_cell_angle_beta 90.00000236\n_cell_angle_gamma 85.70953278\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs32\n_cell_volume 7507.8625839\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.000000 0.000000 0.000000 1\n Cs Cs2 1 0.750000 0.500000 0.062500 1\n Cs Cs3 1 0.500000 0.000000 0.125000 1\n Cs Cs4 1 0.250000 0.500000 0.187500 1\n Cs Cs5 1 0.437500 0.125000 0.057304 1\n Cs Cs6 1 0.187500 0.625000 0.119804 1\n Cs Cs7 1 0.937500 0.125000 0.182304 1\n Cs Cs8 1 0.687500 0.625000 0.244804 1\n Cs Cs9 1 0.875000 0.250000 0.031250 1\n Cs Cs10 1 0.625000 0.750000 0.093750 1\n Cs Cs11 1 0.375000 0.250000 0.156250 1\n Cs Cs12 1 0.125000 0.750000 0.218750 1\n Cs Cs13 1 0.812500 0.375000 0.130196 1\n Cs Cs14 1 0.562500 0.875000 0.192696 1\n Cs Cs15 1 0.312500 0.375000 0.005196 1\n Cs Cs16 1 0.062500 0.875000 0.067696 1\n Cs Cs17 1 0.000000 0.000000 0.250000 1\n Cs Cs18 1 0.750000 0.500000 0.312500 1\n Cs Cs19 1 0.500000 0.000000 0.375000 1\n Cs Cs20 1 0.250000 0.500000 0.437500 1\n Cs Cs21 1 0.437500 0.125000 0.307304 1\n Cs Cs22 1 0.187500 0.625000 0.369804 1\n Cs Cs23 1 0.937500 0.125000 0.432304 1\n Cs Cs24 1 0.687500 0.625000 0.494804 1\n Cs Cs25 1 0.875000 0.250000 0.281250 1\n Cs Cs26 1 0.625000 0.750000 0.343750 1\n Cs Cs27 1 0.375000 0.250000 0.406250 1\n Cs Cs28 1 0.125000 0.750000 0.468750 1\n Cs Cs29 1 0.812500 0.375000 0.380196 1\n Cs Cs30 1 0.562500 0.875000 0.442696 1\n Cs Cs31 1 0.312500 0.375000 0.255196 1\n Cs Cs32 1 0.062500 0.875000 0.317696 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.45324997\n_cell_length_b 36.44595316\n_cell_length_c 38.21326107\n_cell_angle_alpha 97.53093165\n_cell_angle_beta 90.00000236\n_cell_angle_gamma 85.70953278\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs32\n_cell_volume 7507.8625839\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.999988 0.000024 0.001359 1\n Cs Cs2 1 0.750145 0.499710 0.062480 1\n Cs Cs3 1 0.499917 0.000166 0.124953 1\n Cs Cs4 1 0.249949 0.500103 0.186809 1\n Cs Cs5 1 0.437676 0.124649 0.057103 1\n Cs Cs6 1 0.187437 0.625126 0.119633 1\n Cs Cs7 1 0.937622 0.124756 0.181499 1\n Cs Cs8 1 0.687429 0.625142 0.244567 1\n Cs Cs9 1 0.874703 0.250595 0.031350 1\n Cs Cs10 1 0.625045 0.749910 0.093872 1\n Cs Cs11 1 0.374829 0.250343 0.155408 1\n Cs Cs12 1 0.125215 0.749570 0.218004 1\n Cs Cs13 1 0.812584 0.374832 0.129315 1\n Cs Cs14 1 0.562616 0.874768 0.191839 1\n Cs Cs15 1 0.312506 0.374989 0.006621 1\n Cs Cs16 1 0.062183 0.875634 0.067457 1\n Cs Cs17 1 0.999925 0.000149 0.250459 1\n Cs Cs18 1 0.750026 0.499947 0.313317 1\n Cs Cs19 1 0.500005 0.999990 0.376189 1\n Cs Cs20 1 0.249997 0.500007 0.437341 1\n Cs Cs21 1 0.437574 0.124851 0.308296 1\n Cs Cs22 1 0.187484 0.625032 0.370502 1\n Cs Cs23 1 0.937592 0.124817 0.431232 1\n Cs Cs24 1 0.687499 0.625003 0.493560 1\n Cs Cs25 1 0.874894 0.250212 0.281970 1\n Cs Cs26 1 0.624963 0.750074 0.344395 1\n Cs Cs27 1 0.375163 0.249675 0.406184 1\n Cs Cs28 1 0.124971 0.750058 0.468350 1\n Cs Cs29 1 0.812557 0.374885 0.380365 1\n Cs Cs30 1 0.562356 0.875288 0.441945 1\n Cs Cs31 1 0.312447 0.375106 0.255599 1\n Cs Cs32 1 0.062704 0.874592 0.318027 1\n", "surface_energy": 0.06589179964040595, "surface_energy_EV_PER_ANG2": 0.004112642843832765, "tasks": { "OUC": 1060, "slab": 1207 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.43844789\n_cell_length_b 21.15129538\n_cell_length_c 38.18504624\n_cell_angle_alpha 116.82919351\n_cell_angle_beta 90.00000260\n_cell_angle_gamma 75.10068688\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs16\n_cell_volume 3753.38030204\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.000000 0.000000 0.000000 1\n Cs Cs2 1 0.500000 0.000000 0.125000 1\n Cs Cs3 1 0.250000 0.250000 0.104179 1\n Cs Cs4 1 0.750000 0.250000 0.229179 1\n Cs Cs5 1 0.500000 0.500000 0.125000 1\n Cs Cs6 1 0.000000 0.500000 0.000000 1\n Cs Cs7 1 0.250000 0.750000 0.020821 1\n Cs Cs8 1 0.750000 0.750000 0.145821 1\n Cs Cs9 1 0.000000 0.000000 0.250000 1\n Cs Cs10 1 0.500000 0.000000 0.375000 1\n Cs Cs11 1 0.250000 0.250000 0.354179 1\n Cs Cs12 1 0.750000 0.250000 0.479179 1\n Cs Cs13 1 0.500000 0.500000 0.375000 1\n Cs Cs14 1 0.000000 0.500000 0.250000 1\n Cs Cs15 1 0.250000 0.750000 0.270821 1\n Cs Cs16 1 0.750000 0.750000 0.395821 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.43844789\n_cell_length_b 21.15129538\n_cell_length_c 38.18504624\n_cell_angle_alpha 116.82919351\n_cell_angle_beta 90.00000260\n_cell_angle_gamma 75.10068688\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs16\n_cell_volume 3753.38030204\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.002967 0.997033 0.003828 1\n Cs Cs2 1 0.498601 0.001399 0.128186 1\n Cs Cs3 1 0.250444 0.249556 0.100071 1\n Cs Cs4 1 0.749567 0.250433 0.227500 1\n Cs Cs5 1 0.498561 0.501439 0.126768 1\n Cs Cs6 1 0.991336 0.508664 0.006129 1\n Cs Cs7 1 0.248345 0.751655 0.019798 1\n Cs Cs8 1 0.746096 0.753904 0.145948 1\n Cs Cs9 1 0.998714 0.001286 0.253317 1\n Cs Cs10 1 0.505446 0.994554 0.376995 1\n Cs Cs11 1 0.252001 0.247999 0.350995 1\n Cs Cs12 1 0.754461 0.245539 0.470958 1\n Cs Cs13 1 0.499950 0.500050 0.376570 1\n Cs Cs14 1 0.000961 0.499039 0.250248 1\n Cs Cs15 1 0.251139 0.748861 0.268726 1\n Cs Cs16 1 0.751412 0.748588 0.393965 1\n", "surface_energy": 0.0751763824898409, "surface_energy_EV_PER_ANG2": 0.004692140951671451, "tasks": { "OUC": 1033, "slab": 1199 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.55209531\n_cell_length_b 18.83480528\n_cell_length_c 21.79777261\n_cell_angle_alpha 106.81774976\n_cell_angle_beta 89.99999669\n_cell_angle_gamma 89.99999926\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs14\n_cell_volume 3753.9472083\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.000000 0.000000 0.218750 1\n Cs Cs2 1 0.500000 0.000000 0.093750 1\n Cs Cs3 1 0.333216 0.750000 0.156250 1\n Cs Cs4 1 0.000000 0.500000 0.093750 1\n Cs Cs5 1 0.500000 0.500000 0.218750 1\n Cs Cs6 1 0.166784 0.250000 0.156250 1\n Cs Cs7 1 0.000000 0.000000 0.468750 1\n Cs Cs8 1 0.500000 0.000000 0.343750 1\n Cs Cs9 1 0.333216 0.750000 0.406250 1\n Cs Cs10 1 0.833216 0.750000 0.281250 1\n Cs Cs11 1 0.000000 0.500000 0.343750 1\n Cs Cs12 1 0.500000 0.500000 0.468750 1\n Cs Cs13 1 0.166784 0.250000 0.406250 1\n Cs Cs14 1 0.666784 0.250000 0.281250 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.55209531\n_cell_length_b 18.83480528\n_cell_length_c 21.79777261\n_cell_angle_alpha 106.81774976\n_cell_angle_beta 89.99999669\n_cell_angle_gamma 89.99999926\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs14\n_cell_volume 3753.9472083\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.000474 0.994536 0.211387 1\n Cs Cs2 1 0.499646 0.006269 0.108785 1\n Cs Cs3 1 0.341502 0.750707 0.157758 1\n Cs Cs4 1 0.000354 0.506269 0.108785 1\n Cs Cs5 1 0.499526 0.494536 0.211387 1\n Cs Cs6 1 0.158498 0.250707 0.157758 1\n Cs Cs7 1 0.000354 0.993731 0.453715 1\n Cs Cs8 1 0.499526 0.005464 0.351113 1\n Cs Cs9 1 0.341502 0.749293 0.404742 1\n Cs Cs10 1 0.830855 0.750000 0.281250 1\n Cs Cs11 1 0.000474 0.505464 0.351113 1\n Cs Cs12 1 0.499646 0.493731 0.453715 1\n Cs Cs13 1 0.158498 0.249293 0.404742 1\n Cs Cs14 1 0.669145 0.250000 0.281250 1\n", "surface_energy": 0.07593459306232833, "surface_energy_EV_PER_ANG2": 0.004739464735542526, "tasks": { "OUC": 1030, "slab": 1675 } } ], "weighted_surface_energy": 0.06357862616141689, "weighted_surface_energy_EV_PER_ANG2": 0.003968265904565281 }, { "e_above_hull": 0, "material_id": "mp-38", "polymorph": 0, "pretty_formula": "Pr", "shape_factor": 5.165918698329035, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.04778687196098867, "surfaces": [ { "area_fraction": 0.06990275880580532, "initial_structure": "# generated using pymatgen\ndata_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.02275800\n_cell_length_b 6.48304700\n_cell_length_c 22.45793400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr24\n_cell_volume 1750.4635699\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.000000 0.500000 0.083333 1\n Pr Pr2 1 0.000000 0.000000 0.000000 1\n Pr Pr3 1 0.500000 0.500000 0.083333 1\n Pr Pr4 1 0.500000 0.000000 0.000000 1\n Pr Pr5 1 0.750000 0.333333 0.000000 1\n Pr Pr6 1 0.750000 0.833333 0.083333 1\n Pr Pr7 1 0.250000 0.666667 0.000000 1\n Pr Pr8 1 0.250000 0.166667 0.083333 1\n Pr Pr9 1 0.000000 0.500000 0.250000 1\n Pr Pr10 1 0.000000 0.000000 0.166667 1\n Pr Pr11 1 0.500000 0.500000 0.250000 1\n Pr Pr12 1 0.500000 0.000000 0.166667 1\n Pr Pr13 1 0.750000 0.333333 0.166667 1\n Pr Pr14 1 0.750000 0.833333 0.250000 1\n Pr Pr15 1 0.250000 0.666667 0.166667 1\n Pr Pr16 1 0.250000 0.166667 0.250000 1\n Pr Pr17 1 0.000000 0.500000 0.416667 1\n Pr Pr18 1 0.000000 0.000000 0.333333 1\n Pr Pr19 1 0.500000 0.500000 0.416667 1\n Pr Pr20 1 0.500000 0.000000 0.333333 1\n Pr Pr21 1 0.750000 0.333333 0.333333 1\n Pr Pr22 1 0.750000 0.833333 0.416667 1\n Pr Pr23 1 0.250000 0.666667 0.333333 1\n Pr Pr24 1 0.250000 0.166667 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.02275800\n_cell_length_b 6.48304700\n_cell_length_c 22.45793400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr24\n_cell_volume 1750.4635699\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.000000 0.500000 0.086748 1\n Pr Pr2 1 0.000000 0.000000 0.004375 1\n Pr Pr3 1 0.500000 0.500000 0.086748 1\n Pr Pr4 1 0.500000 0.000000 0.004375 1\n Pr Pr5 1 0.750000 0.366453 0.001398 1\n Pr Pr6 1 0.750000 0.848243 0.085709 1\n Pr Pr7 1 0.250000 0.633547 0.001398 1\n Pr Pr8 1 0.250000 0.151757 0.085709 1\n Pr Pr9 1 0.000000 0.500000 0.251402 1\n Pr Pr10 1 0.000000 0.000000 0.165265 1\n Pr Pr11 1 0.500000 0.500000 0.251402 1\n Pr Pr12 1 0.500000 0.000000 0.165265 1\n Pr Pr13 1 0.750000 0.350188 0.164583 1\n Pr Pr14 1 0.750000 0.850188 0.252084 1\n Pr Pr15 1 0.250000 0.649812 0.164583 1\n Pr Pr16 1 0.250000 0.149812 0.252084 1\n Pr Pr17 1 0.000000 0.500000 0.412292 1\n Pr Pr18 1 0.000000 0.000000 0.329918 1\n Pr Pr19 1 0.500000 0.500000 0.412292 1\n Pr Pr20 1 0.500000 0.000000 0.329918 1\n Pr Pr21 1 0.750000 0.348243 0.330957 1\n Pr Pr22 1 0.750000 0.866453 0.415269 1\n Pr Pr23 1 0.250000 0.651757 0.330957 1\n Pr Pr24 1 0.250000 0.133547 0.415269 1\n", "surface_energy": 0.8613980884193194, "surface_energy_EV_PER_ANG2": 0.05376424233914142, "tasks": { "OUC": 1563, "slab": 1588 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.02275800\n_cell_length_b 9.90301729\n_cell_length_c 22.45793400\n_cell_angle_alpha 79.10660745\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr36\n_cell_volume 2625.69521985\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.000000 0.666667 0.111111 1\n Pr Pr2 1 0.000000 0.333333 0.055556 1\n Pr Pr3 1 0.000000 0.000000 0.000000 1\n Pr Pr4 1 0.500000 0.666667 0.111111 1\n Pr Pr5 1 0.500000 0.333333 0.055556 1\n Pr Pr6 1 0.500000 0.000000 0.000000 1\n Pr Pr7 1 0.750000 0.555556 0.037037 1\n Pr Pr8 1 0.750000 0.222222 0.148148 1\n Pr Pr9 1 0.750000 0.888889 0.092593 1\n Pr Pr10 1 0.250000 0.777778 0.018519 1\n Pr Pr11 1 0.250000 0.444444 0.129630 1\n Pr Pr12 1 0.250000 0.111111 0.074074 1\n Pr Pr13 1 0.000000 0.666667 0.277778 1\n Pr Pr14 1 0.000000 0.333333 0.222222 1\n Pr Pr15 1 0.000000 0.000000 0.166667 1\n Pr Pr16 1 0.500000 0.666667 0.277778 1\n Pr Pr17 1 0.500000 0.333333 0.222222 1\n Pr Pr18 1 0.500000 0.000000 0.166667 1\n Pr Pr19 1 0.750000 0.555556 0.203704 1\n Pr Pr20 1 0.750000 0.222222 0.314815 1\n Pr Pr21 1 0.750000 0.888889 0.259259 1\n Pr Pr22 1 0.250000 0.777778 0.185185 1\n Pr Pr23 1 0.250000 0.444444 0.296296 1\n Pr Pr24 1 0.250000 0.111111 0.240741 1\n Pr Pr25 1 0.000000 0.666667 0.444444 1\n Pr Pr26 1 0.000000 0.333333 0.388889 1\n Pr Pr27 1 0.000000 0.000000 0.333333 1\n Pr Pr28 1 0.500000 0.666667 0.444444 1\n Pr Pr29 1 0.500000 0.333333 0.388889 1\n Pr Pr30 1 0.500000 0.000000 0.333333 1\n Pr Pr31 1 0.750000 0.555556 0.370370 1\n Pr Pr32 1 0.750000 0.222222 0.481482 1\n Pr Pr33 1 0.750000 0.888889 0.425926 1\n Pr Pr34 1 0.250000 0.777778 0.351852 1\n Pr Pr35 1 0.250000 0.444444 0.462963 1\n Pr Pr36 1 0.250000 0.111111 0.407407 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.02275800\n_cell_length_b 9.90301729\n_cell_length_c 22.45793400\n_cell_angle_alpha 79.10660745\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr36\n_cell_volume 2625.69521985\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.000961 0.657775 0.117953 1\n Pr Pr2 1 0.003746 0.337919 0.057474 1\n Pr Pr3 1 0.997264 0.966467 0.010630 1\n Pr Pr4 1 0.499039 0.657775 0.117953 1\n Pr Pr5 1 0.496254 0.337919 0.057474 1\n Pr Pr6 1 0.502736 0.966467 0.010630 1\n Pr Pr7 1 0.750000 0.598977 0.032849 1\n Pr Pr8 1 0.750000 0.233954 0.138496 1\n Pr Pr9 1 0.750000 0.884842 0.100614 1\n Pr Pr10 1 0.250000 0.738625 0.023481 1\n Pr Pr11 1 0.250000 0.434781 0.136957 1\n Pr Pr12 1 0.250000 0.100936 0.071090 1\n Pr Pr13 1 0.002050 0.667080 0.276679 1\n Pr Pr14 1 0.996617 0.324642 0.223652 1\n Pr Pr15 1 0.001441 0.004459 0.164133 1\n Pr Pr16 1 0.497950 0.667080 0.276679 1\n Pr Pr17 1 0.503383 0.324642 0.223652 1\n Pr Pr18 1 0.498559 0.004459 0.164133 1\n Pr Pr19 1 0.750000 0.558818 0.199396 1\n Pr Pr20 1 0.750000 0.227674 0.319019 1\n Pr Pr21 1 0.750000 0.906348 0.260155 1\n Pr Pr22 1 0.250000 0.775314 0.182199 1\n Pr Pr23 1 0.250000 0.435354 0.299665 1\n Pr Pr24 1 0.250000 0.099656 0.241422 1\n Pr Pr25 1 0.988482 0.653560 0.439076 1\n Pr Pr26 1 0.999073 0.329487 0.386609 1\n Pr Pr27 1 0.000268 0.991335 0.331099 1\n Pr Pr28 1 0.511518 0.653560 0.439076 1\n Pr Pr29 1 0.500927 0.329487 0.386609 1\n Pr Pr30 1 0.499732 0.991335 0.331099 1\n Pr Pr31 1 0.750000 0.571314 0.355340 1\n Pr Pr32 1 0.750000 0.345734 0.479816 1\n Pr Pr33 1 0.750000 0.908527 0.423462 1\n Pr Pr34 1 0.250000 0.770679 0.353654 1\n Pr Pr35 1 0.250000 0.436399 0.458884 1\n Pr Pr36 1 0.250000 0.106620 0.408892 1\n", "surface_energy": 0.9026207071011078, "surface_energy_EV_PER_ANG2": 0.05633715594373118, "tasks": { "OUC": 1567, "slab": 1618 } }, { "area_fraction": 0.0015364274429820472, "initial_structure": "# generated using pymatgen\ndata_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.89312918\n_cell_length_b 12.61827215\n_cell_length_c 22.42802200\n_cell_angle_alpha 98.51791328\n_cell_angle_beta 79.11028953\n_cell_angle_gamma 77.03158116\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr36\n_cell_volume 2625.60871217\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.000000 0.000000 0.000000 1\n Pr Pr2 1 0.333333 0.000000 0.055556 1\n Pr Pr3 1 0.666667 0.000000 0.111111 1\n Pr Pr4 1 0.833333 0.500000 0.055556 1\n Pr Pr5 1 0.166667 0.500000 0.111111 1\n Pr Pr6 1 0.500000 0.500000 0.000000 1\n Pr Pr7 1 0.027780 0.250004 0.101852 1\n Pr Pr8 1 0.361113 0.250004 0.157407 1\n Pr Pr9 1 0.694446 0.250004 0.046296 1\n Pr Pr10 1 0.638887 0.749996 0.009259 1\n Pr Pr11 1 0.972220 0.749996 0.064815 1\n Pr Pr12 1 0.305554 0.749996 0.120370 1\n Pr Pr13 1 0.000000 0.000000 0.166667 1\n Pr Pr14 1 0.333333 0.000000 0.222222 1\n Pr Pr15 1 0.666667 0.000000 0.277778 1\n Pr Pr16 1 0.833333 0.500000 0.222222 1\n Pr Pr17 1 0.166667 0.500000 0.277778 1\n Pr Pr18 1 0.500000 0.500000 0.166667 1\n Pr Pr19 1 0.027780 0.250004 0.268519 1\n Pr Pr20 1 0.361113 0.250004 0.324074 1\n Pr Pr21 1 0.694446 0.250004 0.212963 1\n Pr Pr22 1 0.638887 0.749996 0.175926 1\n Pr Pr23 1 0.972220 0.749996 0.231481 1\n Pr Pr24 1 0.305554 0.749996 0.287037 1\n Pr Pr25 1 0.000000 0.000000 0.333333 1\n Pr Pr26 1 0.333333 0.000000 0.388889 1\n Pr Pr27 1 0.666667 0.000000 0.444445 1\n Pr Pr28 1 0.833333 0.500000 0.388889 1\n Pr Pr29 1 0.166667 0.500000 0.444444 1\n Pr Pr30 1 0.500000 0.500000 0.333333 1\n Pr Pr31 1 0.027780 0.250004 0.435185 1\n Pr Pr32 1 0.361113 0.250004 0.490741 1\n Pr Pr33 1 0.694446 0.250004 0.379630 1\n Pr Pr34 1 0.638887 0.749996 0.342593 1\n Pr Pr35 1 0.972220 0.749996 0.398148 1\n Pr Pr36 1 0.305554 0.749996 0.453704 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.89312918\n_cell_length_b 12.61827215\n_cell_length_c 22.42802200\n_cell_angle_alpha 98.51791328\n_cell_angle_beta 79.11028953\n_cell_angle_gamma 77.03158116\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr36\n_cell_volume 2625.60871217\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.976100 0.002972 0.012966 1\n Pr Pr2 1 0.331229 0.005125 0.059798 1\n Pr Pr3 1 0.659084 0.997803 0.115888 1\n Pr Pr4 1 0.822210 0.496266 0.053128 1\n Pr Pr5 1 0.170529 0.499390 0.116582 1\n Pr Pr6 1 0.483898 0.527011 0.011131 1\n Pr Pr7 1 0.017717 0.246318 0.101322 1\n Pr Pr8 1 0.354826 0.251332 0.162601 1\n Pr Pr9 1 0.663095 0.251133 0.048389 1\n Pr Pr10 1 0.652409 0.754698 0.012150 1\n Pr Pr11 1 0.973406 0.747360 0.069609 1\n Pr Pr12 1 0.304613 0.757517 0.122250 1\n Pr Pr13 1 0.999600 0.998084 0.166819 1\n Pr Pr14 1 0.327601 0.999347 0.222961 1\n Pr Pr15 1 0.665920 0.999597 0.276605 1\n Pr Pr16 1 0.837245 0.497833 0.218289 1\n Pr Pr17 1 0.159837 0.502927 0.280939 1\n Pr Pr18 1 0.501757 0.500539 0.166306 1\n Pr Pr19 1 0.016335 0.253683 0.269924 1\n Pr Pr20 1 0.357757 0.246139 0.322662 1\n Pr Pr21 1 0.693775 0.248171 0.208070 1\n Pr Pr22 1 0.646702 0.744484 0.171862 1\n Pr Pr23 1 0.981199 0.748623 0.234343 1\n Pr Pr24 1 0.313538 0.747865 0.290157 1\n Pr Pr25 1 0.997506 0.999501 0.332468 1\n Pr Pr26 1 0.334171 0.995900 0.385079 1\n Pr Pr27 1 0.658749 0.999512 0.436972 1\n Pr Pr28 1 0.824724 0.513442 0.391713 1\n Pr Pr29 1 0.169864 0.495069 0.436214 1\n Pr Pr30 1 0.502968 0.491530 0.331517 1\n Pr Pr31 1 0.034609 0.251591 0.433003 1\n Pr Pr32 1 0.371451 0.252340 0.476618 1\n Pr Pr33 1 0.700355 0.242333 0.376677 1\n Pr Pr34 1 0.646916 0.748872 0.335616 1\n Pr Pr35 1 0.990353 0.751168 0.400113 1\n Pr Pr36 1 0.357954 0.734526 0.449260 1\n", "surface_energy": 0.8996541129903799, "surface_energy_EV_PER_ANG2": 0.05615199569455566, "tasks": { "OUC": 1574, "slab": 1616 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74298826\n_cell_length_b 12.02275800\n_cell_length_c 29.94390400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000234\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr16\n_cell_volume 1166.97522149\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.000000 0.000000 0.000000 1\n Pr Pr2 1 0.000000 0.500000 0.000000 1\n Pr Pr3 1 0.333334 0.250000 0.041667 1\n Pr Pr4 1 0.666666 0.750000 0.083333 1\n Pr Pr5 1 0.000000 0.000000 0.125000 1\n Pr Pr6 1 0.000000 0.500000 0.125000 1\n Pr Pr7 1 0.333334 0.250000 0.166667 1\n Pr Pr8 1 0.666666 0.750000 0.208333 1\n Pr Pr9 1 0.000000 0.000000 0.250000 1\n Pr Pr10 1 0.000000 0.500000 0.250000 1\n Pr Pr11 1 0.333334 0.250000 0.291667 1\n Pr Pr12 1 0.666666 0.750000 0.333333 1\n Pr Pr13 1 0.000000 0.000000 0.375000 1\n Pr Pr14 1 0.000000 0.500000 0.375000 1\n Pr Pr15 1 0.333334 0.250000 0.416667 1\n Pr Pr16 1 0.666666 0.750000 0.458333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74298826\n_cell_length_b 12.02275800\n_cell_length_c 29.94390400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000234\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr16\n_cell_volume 1166.97522149\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.971233 0.001946 0.007192 1\n Pr Pr2 1 0.971233 0.498054 0.007192 1\n Pr Pr3 1 0.321815 0.250000 0.044547 1\n Pr Pr4 1 0.666761 0.750000 0.083309 1\n Pr Pr5 1 0.999664 0.999027 0.125084 1\n Pr Pr6 1 0.999664 0.500973 0.125084 1\n Pr Pr7 1 0.341631 0.250000 0.164593 1\n Pr Pr8 1 0.668068 0.750000 0.207982 1\n Pr Pr9 1 0.002347 0.002500 0.249413 1\n Pr Pr10 1 0.002347 0.497500 0.249413 1\n Pr Pr11 1 0.321385 0.250000 0.294654 1\n Pr Pr12 1 0.667501 0.750000 0.333124 1\n Pr Pr13 1 0.015875 0.999363 0.371031 1\n Pr Pr14 1 0.015875 0.500637 0.371031 1\n Pr Pr15 1 0.341849 0.250000 0.414538 1\n Pr Pr16 1 0.692751 0.750000 0.451812 1\n", "surface_energy": 0.9224325280233093, "surface_energy_EV_PER_ANG2": 0.05757371260151936, "tasks": { "OUC": 1558, "slab": 1584 } }, { "area_fraction": 0.03238584383895144, "initial_structure": "# generated using pymatgen\ndata_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.89901538\n_cell_length_b 12.60225494\n_cell_length_c 22.44356800\n_cell_angle_alpha 81.46522184\n_cell_angle_beta 79.10920509\n_cell_angle_gamma 73.70378113\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr36\n_cell_volume 2625.39451375\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.000000 0.000000 0.000000 1\n Pr Pr2 1 0.666667 0.000000 0.944445 1\n Pr Pr3 1 0.333333 0.000000 0.888889 1\n Pr Pr4 1 0.833333 0.500000 0.972222 1\n Pr Pr5 1 0.500000 0.500000 0.916667 1\n Pr Pr6 1 0.166667 0.500000 0.861111 1\n Pr Pr7 1 0.805564 0.249998 0.912036 1\n Pr Pr8 1 0.472230 0.249998 0.856481 1\n Pr Pr9 1 0.138897 0.249998 0.967592 1\n Pr Pr10 1 0.861103 0.750002 0.865741 1\n Pr Pr11 1 0.527770 0.750002 0.976852 1\n Pr Pr12 1 0.194436 0.750002 0.921297 1\n Pr Pr13 1 0.000000 0.000000 0.833333 1\n Pr Pr14 1 0.666667 0.000000 0.777778 1\n Pr Pr15 1 0.333333 0.000000 0.722222 1\n Pr Pr16 1 0.833333 0.500000 0.805556 1\n Pr Pr17 1 0.500000 0.500000 0.750000 1\n Pr Pr18 1 0.166667 0.500000 0.694445 1\n Pr Pr19 1 0.805564 0.249998 0.745370 1\n Pr Pr20 1 0.472230 0.249998 0.689814 1\n Pr Pr21 1 0.138897 0.249998 0.800925 1\n Pr Pr22 1 0.861103 0.750002 0.699075 1\n Pr Pr23 1 0.527770 0.750002 0.810186 1\n Pr Pr24 1 0.194436 0.750002 0.754630 1\n Pr Pr25 1 0.000000 0.000000 0.666667 1\n Pr Pr26 1 0.666667 0.000000 0.611111 1\n Pr Pr27 1 0.333333 0.000000 0.555556 1\n Pr Pr28 1 0.833333 0.500000 0.638889 1\n Pr Pr29 1 0.500000 0.500000 0.583333 1\n Pr Pr30 1 0.166667 0.500000 0.527778 1\n Pr Pr31 1 0.805564 0.249998 0.578703 1\n Pr Pr32 1 0.472230 0.249998 0.523148 1\n Pr Pr33 1 0.138897 0.249998 0.634259 1\n Pr Pr34 1 0.861103 0.750002 0.532408 1\n Pr Pr35 1 0.527770 0.750002 0.643519 1\n Pr Pr36 1 0.194436 0.750002 0.587964 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.89901538\n_cell_length_b 12.60225494\n_cell_length_c 22.44356800\n_cell_angle_alpha 81.46522184\n_cell_angle_beta 79.10920509\n_cell_angle_gamma 73.70378113\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr36\n_cell_volume 2625.39451375\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.028556 0.007475 0.987575 1\n Pr Pr2 1 0.666241 0.002766 0.939335 1\n Pr Pr3 1 0.339438 0.998381 0.882968 1\n Pr Pr4 1 0.842078 0.509827 0.965920 1\n Pr Pr5 1 0.500586 0.497020 0.919543 1\n Pr Pr6 1 0.165821 0.499270 0.855846 1\n Pr Pr7 1 0.816119 0.250319 0.913820 1\n Pr Pr8 1 0.478319 0.251197 0.849964 1\n Pr Pr9 1 0.168525 0.250318 0.962591 1\n Pr Pr10 1 0.855975 0.753266 0.865563 1\n Pr Pr11 1 0.510768 0.755804 0.973811 1\n Pr Pr12 1 0.190846 0.747709 0.920039 1\n Pr Pr13 1 0.001513 0.998831 0.833184 1\n Pr Pr14 1 0.671891 0.998622 0.776154 1\n Pr Pr15 1 0.337994 0.002373 0.721765 1\n Pr Pr16 1 0.827170 0.499128 0.810101 1\n Pr Pr17 1 0.499175 0.501509 0.750976 1\n Pr Pr18 1 0.169202 0.502163 0.692541 1\n Pr Pr19 1 0.812231 0.247830 0.747067 1\n Pr Pr20 1 0.484585 0.253322 0.685596 1\n Pr Pr21 1 0.143453 0.249664 0.803616 1\n Pr Pr22 1 0.851355 0.748189 0.697546 1\n Pr Pr23 1 0.519070 0.746030 0.814310 1\n Pr Pr24 1 0.184692 0.750816 0.751969 1\n Pr Pr25 1 0.002131 0.998009 0.666695 1\n Pr Pr26 1 0.667858 0.997861 0.613386 1\n Pr Pr27 1 0.337468 0.002965 0.561620 1\n Pr Pr28 1 0.829970 0.495494 0.647172 1\n Pr Pr29 1 0.499200 0.509649 0.580749 1\n Pr Pr30 1 0.153726 0.489301 0.538157 1\n Pr Pr31 1 0.811615 0.256208 0.576976 1\n Pr Pr32 1 0.472276 0.250842 0.531624 1\n Pr Pr33 1 0.139166 0.247002 0.638979 1\n Pr Pr34 1 0.827518 0.730448 0.538523 1\n Pr Pr35 1 0.517994 0.751897 0.648800 1\n Pr Pr36 1 0.175473 0.748496 0.585523 1\n", "surface_energy": 0.8764594960489568, "surface_energy_EV_PER_ANG2": 0.05470430150650543, "tasks": { "OUC": 1579, "slab": 1621 } }, { "area_fraction": 0.23010874544475013, "initial_structure": "# generated using pymatgen\ndata_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74298826\n_cell_length_b 3.74298826\n_cell_length_c 24.04551600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000468\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr4\n_cell_volume 291.743805372\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.000000 0.000000 0.000000 1\n Pr Pr2 1 0.000000 0.000000 0.250000 1\n Pr Pr3 1 0.333333 0.666667 0.125000 1\n Pr Pr4 1 0.666667 0.333333 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74298826\n_cell_length_b 3.74298826\n_cell_length_c 24.04551600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000468\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr4\n_cell_volume 291.743805372\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.000000 0.000000 0.003825 1\n Pr Pr2 1 0.000000 0.000000 0.252834 1\n Pr Pr3 1 0.333333 0.666667 0.122777 1\n Pr Pr4 1 0.666667 0.333333 0.370564 1\n", "surface_energy": 0.7841569937936488, "surface_energy_EV_PER_ANG2": 0.04894323218619856, "tasks": { "OUC": 1557, "slab": 1559 } }, { "area_fraction": 0.3437715285665214, "initial_structure": "# generated using pymatgen\ndata_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73737502\n_cell_length_b 12.62196303\n_cell_length_c 29.89900389\n_cell_angle_alpha 72.77643419\n_cell_angle_beta 60.00000220\n_cell_angle_gamma 81.48603027\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr16\n_cell_volume 1166.69019816\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.000000 0.000000 0.000000 1\n Pr Pr2 1 0.000000 0.500000 0.062500 1\n Pr Pr3 1 0.333334 0.750000 0.072917 1\n Pr Pr4 1 0.666666 0.250000 0.052083 1\n Pr Pr5 1 0.000000 0.000000 0.125000 1\n Pr Pr6 1 0.000000 0.500000 0.187500 1\n Pr Pr7 1 0.333334 0.750000 0.197917 1\n Pr Pr8 1 0.666666 0.250000 0.177083 1\n Pr Pr9 1 0.000000 0.000000 0.250000 1\n Pr Pr10 1 0.000000 0.500000 0.312500 1\n Pr Pr11 1 0.333334 0.750000 0.322917 1\n Pr Pr12 1 0.666666 0.250000 0.302083 1\n Pr Pr13 1 0.000000 0.000000 0.375000 1\n Pr Pr14 1 0.000000 0.500000 0.437500 1\n Pr Pr15 1 0.333334 0.750000 0.447917 1\n Pr Pr16 1 0.666666 0.250000 0.427083 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73737502\n_cell_length_b 12.62196303\n_cell_length_c 29.89900389\n_cell_angle_alpha 72.77643419\n_cell_angle_beta 60.00000220\n_cell_angle_gamma 81.48603027\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr16\n_cell_volume 1166.69019816\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.962983 0.988731 0.010663 1\n Pr Pr2 1 0.990777 0.499982 0.064808 1\n Pr Pr3 1 0.311748 0.749542 0.078371 1\n Pr Pr4 1 0.664476 0.246707 0.053042 1\n Pr Pr5 1 0.996039 0.003632 0.125536 1\n Pr Pr6 1 0.008893 0.499208 0.185376 1\n Pr Pr7 1 0.336680 0.749833 0.197101 1\n Pr Pr8 1 0.674970 0.251869 0.174773 1\n Pr Pr9 1 0.998305 0.999104 0.250536 1\n Pr Pr10 1 0.992881 0.500666 0.314196 1\n Pr Pr11 1 0.331074 0.750295 0.323445 1\n Pr Pr12 1 0.666026 0.250696 0.302156 1\n Pr Pr13 1 0.016250 0.002424 0.370635 1\n Pr Pr14 1 0.013086 0.501037 0.434099 1\n Pr Pr15 1 0.355309 0.752613 0.442097 1\n Pr Pr16 1 0.680503 0.253665 0.423166 1\n", "surface_energy": 0.8292998727270681, "surface_energy_EV_PER_ANG2": 0.05176082920143758, "tasks": { "OUC": 1562, "slab": 1591 } }, { "area_fraction": 0.0024996978217690946, "initial_structure": "# generated using pymatgen\ndata_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.47651600\n_cell_length_b 12.61862631\n_cell_length_c 22.43447300\n_cell_angle_alpha 98.52014252\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.13009510\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr24\n_cell_volume 1751.10731533\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.000000 0.000000 0.000000 1\n Pr Pr2 1 0.500000 0.000000 0.083333 1\n Pr Pr3 1 0.750000 0.500000 0.041667 1\n Pr Pr4 1 0.250000 0.500000 0.125000 1\n Pr Pr5 1 0.041667 0.250000 0.104167 1\n Pr Pr6 1 0.541667 0.250000 0.020833 1\n Pr Pr7 1 0.458333 0.750000 0.145833 1\n Pr Pr8 1 0.958333 0.750000 0.062500 1\n Pr Pr9 1 0.000000 0.000000 0.166667 1\n Pr Pr10 1 0.500000 0.000000 0.250000 1\n Pr Pr11 1 0.750000 0.500000 0.208333 1\n Pr Pr12 1 0.250000 0.500000 0.291667 1\n Pr Pr13 1 0.041667 0.250000 0.270833 1\n Pr Pr14 1 0.541667 0.250000 0.187500 1\n Pr Pr15 1 0.458333 0.750000 0.312500 1\n Pr Pr16 1 0.958333 0.750000 0.229167 1\n Pr Pr17 1 0.000000 0.000000 0.333333 1\n Pr Pr18 1 0.500000 0.000000 0.416667 1\n Pr Pr19 1 0.750000 0.500000 0.375000 1\n Pr Pr20 1 0.250000 0.500000 0.458333 1\n Pr Pr21 1 0.041667 0.250000 0.437500 1\n Pr Pr22 1 0.541667 0.250000 0.354167 1\n Pr Pr23 1 0.458333 0.750000 0.479167 1\n Pr Pr24 1 0.958333 0.750000 0.395833 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.47651600\n_cell_length_b 12.61862631\n_cell_length_c 22.43447300\n_cell_angle_alpha 98.52014252\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.13009510\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr24\n_cell_volume 1751.10731533\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.983768 0.032896 0.011715 1\n Pr Pr2 1 0.508729 0.995206 0.084376 1\n Pr Pr3 1 0.753591 0.493018 0.045871 1\n Pr Pr4 1 0.255357 0.500042 0.128070 1\n Pr Pr5 1 0.032107 0.255493 0.112599 1\n Pr Pr6 1 0.493031 0.252417 0.024118 1\n Pr Pr7 1 0.475469 0.747897 0.144808 1\n Pr Pr8 1 0.997033 0.751282 0.060230 1\n Pr Pr9 1 0.003374 0.998535 0.167120 1\n Pr Pr10 1 0.505931 0.998376 0.250489 1\n Pr Pr11 1 0.751786 0.500004 0.207488 1\n Pr Pr12 1 0.249352 0.500847 0.292391 1\n Pr Pr13 1 0.025839 0.249035 0.274967 1\n Pr Pr14 1 0.532429 0.246568 0.185263 1\n Pr Pr15 1 0.476221 0.750103 0.311827 1\n Pr Pr16 1 0.973391 0.750655 0.226067 1\n Pr Pr17 1 0.011595 0.998116 0.333057 1\n Pr Pr18 1 0.508441 0.001841 0.413852 1\n Pr Pr19 1 0.752360 0.497460 0.369328 1\n Pr Pr20 1 0.242683 0.498394 0.452892 1\n Pr Pr21 1 0.005441 0.250960 0.437057 1\n Pr Pr22 1 0.527744 0.247446 0.352381 1\n Pr Pr23 1 0.472516 0.736698 0.470072 1\n Pr Pr24 1 0.961812 0.746710 0.393965 1\n", "surface_energy": 0.8999095648938363, "surface_energy_EV_PER_ANG2": 0.05616793974902719, "tasks": { "OUC": 1570, "slab": 1605 } }, { "area_fraction": 0.002049151805203081, "initial_structure": "# generated using pymatgen\ndata_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.47904200\n_cell_length_b 24.35430262\n_cell_length_c 22.44934000\n_cell_angle_alpha 94.40552035\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 82.35606805\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr48\n_cell_volume 3500.30033717\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.750000 0.500000 0.041667 1\n Pr Pr2 1 0.000000 0.000000 0.000000 1\n Pr Pr3 1 0.500000 0.000000 0.083333 1\n Pr Pr4 1 0.250000 0.500000 0.125000 1\n Pr Pr5 1 0.625000 0.750000 0.062500 1\n Pr Pr6 1 0.875000 0.250000 0.020833 1\n Pr Pr7 1 0.375000 0.250000 0.104167 1\n Pr Pr8 1 0.125000 0.750000 0.145833 1\n Pr Pr9 1 0.854174 0.625000 0.135417 1\n Pr Pr10 1 0.104174 0.125000 0.093750 1\n Pr Pr11 1 0.604174 0.125000 0.010417 1\n Pr Pr12 1 0.354174 0.625000 0.052083 1\n Pr Pr13 1 0.395826 0.875000 0.156250 1\n Pr Pr14 1 0.645826 0.375000 0.114583 1\n Pr Pr15 1 0.145826 0.375000 0.031250 1\n Pr Pr16 1 0.895826 0.875000 0.072917 1\n Pr Pr17 1 0.750000 0.500000 0.208333 1\n Pr Pr18 1 0.000000 0.000000 0.166667 1\n Pr Pr19 1 0.500000 0.000000 0.250000 1\n Pr Pr20 1 0.250000 0.500000 0.291667 1\n Pr Pr21 1 0.625000 0.750000 0.229167 1\n Pr Pr22 1 0.875000 0.250000 0.187500 1\n Pr Pr23 1 0.375000 0.250000 0.270833 1\n Pr Pr24 1 0.125000 0.750000 0.312500 1\n Pr Pr25 1 0.854174 0.625000 0.302083 1\n Pr Pr26 1 0.104174 0.125000 0.260417 1\n Pr Pr27 1 0.604174 0.125000 0.177083 1\n Pr Pr28 1 0.354174 0.625000 0.218750 1\n Pr Pr29 1 0.395826 0.875000 0.322917 1\n Pr Pr30 1 0.645826 0.375000 0.281250 1\n Pr Pr31 1 0.145826 0.375000 0.197917 1\n Pr Pr32 1 0.895826 0.875000 0.239583 1\n Pr Pr33 1 0.750000 0.500000 0.375000 1\n Pr Pr34 1 0.000000 0.000000 0.333333 1\n Pr Pr35 1 0.500000 0.000000 0.416667 1\n Pr Pr36 1 0.250000 0.500000 0.458333 1\n Pr Pr37 1 0.625000 0.750000 0.395833 1\n Pr Pr38 1 0.875000 0.250000 0.354167 1\n Pr Pr39 1 0.375000 0.250000 0.437500 1\n Pr Pr40 1 0.125000 0.750000 0.479167 1\n Pr Pr41 1 0.854174 0.625000 0.468750 1\n Pr Pr42 1 0.104174 0.125000 0.427083 1\n Pr Pr43 1 0.604174 0.125000 0.343750 1\n Pr Pr44 1 0.354174 0.625000 0.385417 1\n Pr Pr45 1 0.395826 0.875000 0.489583 1\n Pr Pr46 1 0.645826 0.375000 0.447917 1\n Pr Pr47 1 0.145826 0.375000 0.364583 1\n Pr Pr48 1 0.895826 0.875000 0.406250 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.47904200\n_cell_length_b 24.35430262\n_cell_length_c 22.44934000\n_cell_angle_alpha 94.40552035\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 82.35606805\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr48\n_cell_volume 3500.30033717\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.751863 0.498458 0.045155 1\n Pr Pr2 1 0.991391 0.017687 0.010526 1\n Pr Pr3 1 0.507579 0.998513 0.085142 1\n Pr Pr4 1 0.251116 0.499326 0.127931 1\n Pr Pr5 1 0.622781 0.747687 0.064916 1\n Pr Pr6 1 0.880267 0.249589 0.027837 1\n Pr Pr7 1 0.379450 0.250630 0.110204 1\n Pr Pr8 1 0.126476 0.750164 0.146823 1\n Pr Pr9 1 0.839926 0.623798 0.136607 1\n Pr Pr10 1 0.095773 0.129182 0.103316 1\n Pr Pr11 1 0.557456 0.128359 0.015051 1\n Pr Pr12 1 0.321157 0.623509 0.052396 1\n Pr Pr13 1 0.412143 0.874246 0.154684 1\n Pr Pr14 1 0.662925 0.375106 0.117971 1\n Pr Pr15 1 0.186027 0.374190 0.032668 1\n Pr Pr16 1 0.932002 0.877001 0.070134 1\n Pr Pr17 1 0.749636 0.499861 0.206884 1\n Pr Pr18 1 0.003948 0.000080 0.166884 1\n Pr Pr19 1 0.504000 0.999603 0.250877 1\n Pr Pr20 1 0.249944 0.499380 0.292426 1\n Pr Pr21 1 0.626192 0.748967 0.225408 1\n Pr Pr22 1 0.875416 0.251054 0.189408 1\n Pr Pr23 1 0.376307 0.249354 0.273905 1\n Pr Pr24 1 0.122937 0.750701 0.311633 1\n Pr Pr25 1 0.837834 0.624291 0.302786 1\n Pr Pr26 1 0.087640 0.125254 0.266194 1\n Pr Pr27 1 0.595616 0.123930 0.176019 1\n Pr Pr28 1 0.335868 0.624720 0.215636 1\n Pr Pr29 1 0.413586 0.874719 0.321551 1\n Pr Pr30 1 0.661830 0.375274 0.284039 1\n Pr Pr31 1 0.162805 0.374981 0.195985 1\n Pr Pr32 1 0.910558 0.875516 0.235814 1\n Pr Pr33 1 0.750019 0.500004 0.371296 1\n Pr Pr34 1 0.009692 0.999136 0.333429 1\n Pr Pr35 1 0.507515 0.001031 0.413865 1\n Pr Pr36 1 0.248616 0.499774 0.453803 1\n Pr Pr37 1 0.626139 0.747601 0.387814 1\n Pr Pr38 1 0.874728 0.250663 0.352962 1\n Pr Pr39 1 0.375543 0.250507 0.434657 1\n Pr Pr40 1 0.114535 0.747572 0.472144 1\n Pr Pr41 1 0.817968 0.623645 0.466083 1\n Pr Pr42 1 0.069597 0.126185 0.428296 1\n Pr Pr43 1 0.592442 0.124374 0.343664 1\n Pr Pr44 1 0.336103 0.624063 0.381458 1\n Pr Pr45 1 0.408030 0.866636 0.480074 1\n Pr Pr46 1 0.677852 0.375997 0.447248 1\n Pr Pr47 1 0.160686 0.375044 0.362640 1\n Pr Pr48 1 0.898087 0.872636 0.403760 1\n", "surface_energy": 0.8818573433424912, "surface_energy_EV_PER_ANG2": 0.0550412086507177, "tasks": { "OUC": 1576, "slab": 1646 } }, { "area_fraction": 0.12153609332395353, "initial_structure": "# generated using pymatgen\ndata_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74155639\n_cell_length_b 24.35431180\n_cell_length_c 25.91623932\n_cell_angle_alpha 97.64395058\n_cell_angle_beta 90.00000180\n_cell_angle_gamma 85.59447903\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr32\n_cell_volume 2333.54058501\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.000000 0.000000 0.000000 1\n Pr Pr2 1 0.750000 0.500000 0.062500 1\n Pr Pr3 1 0.500000 0.000000 0.125000 1\n Pr Pr4 1 0.250000 0.500000 0.187500 1\n Pr Pr5 1 0.875000 0.250000 0.031250 1\n Pr Pr6 1 0.625000 0.750000 0.093750 1\n Pr Pr7 1 0.375000 0.250000 0.156250 1\n Pr Pr8 1 0.125000 0.750000 0.218750 1\n Pr Pr9 1 0.437500 0.125000 0.057293 1\n Pr Pr10 1 0.187500 0.625000 0.119793 1\n Pr Pr11 1 0.937500 0.125000 0.182293 1\n Pr Pr12 1 0.687500 0.625000 0.244793 1\n Pr Pr13 1 0.812500 0.375000 0.130207 1\n Pr Pr14 1 0.562500 0.875000 0.192707 1\n Pr Pr15 1 0.312500 0.375000 0.005207 1\n Pr Pr16 1 0.062500 0.875000 0.067707 1\n Pr Pr17 1 0.000000 0.000000 0.250000 1\n Pr Pr18 1 0.750000 0.500000 0.312500 1\n Pr Pr19 1 0.500000 0.000000 0.375000 1\n Pr Pr20 1 0.250000 0.500000 0.437500 1\n Pr Pr21 1 0.875000 0.250000 0.281250 1\n Pr Pr22 1 0.625000 0.750000 0.343750 1\n Pr Pr23 1 0.375000 0.250000 0.406250 1\n Pr Pr24 1 0.125000 0.750000 0.468750 1\n Pr Pr25 1 0.437500 0.125000 0.307293 1\n Pr Pr26 1 0.187500 0.625000 0.369793 1\n Pr Pr27 1 0.937500 0.125000 0.432293 1\n Pr Pr28 1 0.687500 0.625000 0.494793 1\n Pr Pr29 1 0.812500 0.375000 0.380207 1\n Pr Pr30 1 0.562500 0.875000 0.442707 1\n Pr Pr31 1 0.312500 0.375000 0.255207 1\n Pr Pr32 1 0.062500 0.875000 0.317707 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74155639\n_cell_length_b 24.35431180\n_cell_length_c 25.91623932\n_cell_angle_alpha 97.64395058\n_cell_angle_beta 90.00000180\n_cell_angle_gamma 85.59447903\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr32\n_cell_volume 2333.54058501\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.997103 0.005794 0.009664 1\n Pr Pr2 1 0.749894 0.500211 0.064534 1\n Pr Pr3 1 0.500939 0.998121 0.125579 1\n Pr Pr4 1 0.250106 0.499789 0.185339 1\n Pr Pr5 1 0.874334 0.251333 0.033327 1\n Pr Pr6 1 0.625741 0.748518 0.096209 1\n Pr Pr7 1 0.374700 0.250600 0.154305 1\n Pr Pr8 1 0.125297 0.749406 0.216629 1\n Pr Pr9 1 0.437364 0.125273 0.063391 1\n Pr Pr10 1 0.187562 0.624876 0.125964 1\n Pr Pr11 1 0.937490 0.125020 0.181845 1\n Pr Pr12 1 0.687660 0.624681 0.245289 1\n Pr Pr13 1 0.812502 0.374996 0.129420 1\n Pr Pr14 1 0.563051 0.873898 0.189905 1\n Pr Pr15 1 0.312191 0.375618 0.011305 1\n Pr Pr16 1 0.061813 0.876374 0.068356 1\n Pr Pr17 1 0.000024 0.999952 0.250347 1\n Pr Pr18 1 0.750100 0.499800 0.314951 1\n Pr Pr19 1 0.500401 0.999197 0.370740 1\n Pr Pr20 1 0.250377 0.499246 0.436203 1\n Pr Pr21 1 0.875512 0.248976 0.283668 1\n Pr Pr22 1 0.624559 0.750883 0.345790 1\n Pr Pr23 1 0.375371 0.249257 0.404750 1\n Pr Pr24 1 0.124660 0.750680 0.465156 1\n Pr Pr25 1 0.437825 0.124351 0.308472 1\n Pr Pr26 1 0.187284 0.625433 0.369829 1\n Pr Pr27 1 0.937803 0.124395 0.427645 1\n Pr Pr28 1 0.687918 0.624165 0.486968 1\n Pr Pr29 1 0.812725 0.374549 0.373381 1\n Pr Pr30 1 0.562587 0.874826 0.438883 1\n Pr Pr31 1 0.312612 0.374777 0.254622 1\n Pr Pr32 1 0.062498 0.875004 0.317536 1\n", "surface_energy": 0.8264790791202801, "surface_energy_EV_PER_ANG2": 0.051584769104366386, "tasks": { "OUC": 1571, "slab": 1613 } }, { "area_fraction": 0.1748374847886714, "initial_structure": "# generated using pymatgen\ndata_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74026431\n_cell_length_b 14.17834896\n_cell_length_c 25.91009966\n_cell_angle_alpha 117.18469484\n_cell_angle_beta 90.00000063\n_cell_angle_gamma 74.70426924\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr16\n_cell_volume 1167.27088979\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.000000 0.000000 0.000000 1\n Pr Pr2 1 0.500000 0.000000 0.125000 1\n Pr Pr3 1 0.500000 0.500000 0.125000 1\n Pr Pr4 1 0.000000 0.500000 0.000000 1\n Pr Pr5 1 0.250000 0.250000 0.104174 1\n Pr Pr6 1 0.750000 0.250000 0.229174 1\n Pr Pr7 1 0.250000 0.750000 0.020826 1\n Pr Pr8 1 0.750000 0.750000 0.145826 1\n Pr Pr9 1 0.000000 0.000000 0.250000 1\n Pr Pr10 1 0.500000 0.000000 0.375000 1\n Pr Pr11 1 0.500000 0.500000 0.375000 1\n Pr Pr12 1 0.000000 0.500000 0.250000 1\n Pr Pr13 1 0.250000 0.250000 0.354174 1\n Pr Pr14 1 0.750000 0.250000 0.479174 1\n Pr Pr15 1 0.250000 0.750000 0.270826 1\n Pr Pr16 1 0.750000 0.750000 0.395826 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74026431\n_cell_length_b 14.17834896\n_cell_length_c 25.91009966\n_cell_angle_alpha 117.18469484\n_cell_angle_beta 90.00000063\n_cell_angle_gamma 74.70426924\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr16\n_cell_volume 1167.27088979\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.007781 0.992219 0.005244 1\n Pr Pr2 1 0.507906 0.992094 0.120876 1\n Pr Pr3 1 0.491456 0.508544 0.140722 1\n Pr Pr4 1 0.017408 0.482592 0.018962 1\n Pr Pr5 1 0.253087 0.246913 0.091112 1\n Pr Pr6 1 0.750081 0.249919 0.215037 1\n Pr Pr7 1 0.262804 0.737196 0.026994 1\n Pr Pr8 1 0.757049 0.742951 0.149346 1\n Pr Pr9 1 0.008199 0.991801 0.245027 1\n Pr Pr10 1 0.475156 0.024844 0.376624 1\n Pr Pr11 1 0.507649 0.492351 0.378990 1\n Pr Pr12 1 0.994274 0.505726 0.261652 1\n Pr Pr13 1 0.266062 0.233938 0.331918 1\n Pr Pr14 1 0.705467 0.294533 0.455378 1\n Pr Pr15 1 0.241188 0.758812 0.282868 1\n Pr Pr16 1 0.754432 0.745568 0.399249 1\n", "surface_energy": 0.8974917992126699, "surface_energy_EV_PER_ANG2": 0.05601703467766811, "tasks": { "OUC": 1560, "slab": 1606 } }, { "area_fraction": 0.021372268161392642, "initial_structure": "# generated using pymatgen\ndata_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.47400183\n_cell_length_b 12.61929012\n_cell_length_c 22.44480311\n_cell_angle_alpha 107.24361040\n_cell_angle_beta 89.99999749\n_cell_angle_gamma 90.00000064\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr24\n_cell_volume 1751.26158037\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.000000 0.000000 0.000000 1\n Pr Pr2 1 0.500000 0.000000 0.083333 1\n Pr Pr3 1 0.000000 0.500000 0.083333 1\n Pr Pr4 1 0.500000 0.500000 0.000000 1\n Pr Pr5 1 0.333298 0.750000 0.125000 1\n Pr Pr6 1 0.833298 0.750000 0.041667 1\n Pr Pr7 1 0.166702 0.250000 0.125000 1\n Pr Pr8 1 0.666702 0.250000 0.041667 1\n Pr Pr9 1 0.000000 0.000000 0.166667 1\n Pr Pr10 1 0.500000 0.000000 0.250000 1\n Pr Pr11 1 0.000000 0.500000 0.250000 1\n Pr Pr12 1 0.500000 0.500000 0.166667 1\n Pr Pr13 1 0.333298 0.750000 0.291667 1\n Pr Pr14 1 0.833298 0.750000 0.208333 1\n Pr Pr15 1 0.166702 0.250000 0.291667 1\n Pr Pr16 1 0.666702 0.250000 0.208333 1\n Pr Pr17 1 0.000000 0.000000 0.333333 1\n Pr Pr18 1 0.500000 0.000000 0.416667 1\n Pr Pr19 1 0.000000 0.500000 0.416667 1\n Pr Pr20 1 0.500000 0.500000 0.333333 1\n Pr Pr21 1 0.333298 0.750000 0.458333 1\n Pr Pr22 1 0.833298 0.750000 0.375000 1\n Pr Pr23 1 0.166702 0.250000 0.458333 1\n Pr Pr24 1 0.666702 0.250000 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.47400183\n_cell_length_b 12.61929012\n_cell_length_c 22.44480311\n_cell_angle_alpha 107.24361040\n_cell_angle_beta 89.99999749\n_cell_angle_gamma 90.00000064\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr24\n_cell_volume 1751.26158037\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.015309 0.021602 0.012010 1\n Pr Pr2 1 0.510321 0.994619 0.085648 1\n Pr Pr3 1 0.989679 0.494619 0.085648 1\n Pr Pr4 1 0.484691 0.521602 0.012010 1\n Pr Pr5 1 0.338582 0.752742 0.129260 1\n Pr Pr6 1 0.871581 0.748952 0.041485 1\n Pr Pr7 1 0.161418 0.252742 0.129260 1\n Pr Pr8 1 0.628419 0.248952 0.041485 1\n Pr Pr9 1 0.006625 0.997916 0.166077 1\n Pr Pr10 1 0.510779 0.000578 0.251317 1\n Pr Pr11 1 0.989221 0.500578 0.251317 1\n Pr Pr12 1 0.493375 0.497916 0.166077 1\n Pr Pr13 1 0.349287 0.748599 0.292466 1\n Pr Pr14 1 0.841008 0.746903 0.205145 1\n Pr Pr15 1 0.150713 0.248599 0.292466 1\n Pr Pr16 1 0.658992 0.246903 0.205145 1\n Pr Pr17 1 0.012577 0.996325 0.330089 1\n Pr Pr18 1 0.522823 0.003516 0.413861 1\n Pr Pr19 1 0.977177 0.503516 0.413861 1\n Pr Pr20 1 0.487423 0.496325 0.330089 1\n Pr Pr21 1 0.339860 0.741510 0.449650 1\n Pr Pr22 1 0.830137 0.746737 0.372991 1\n Pr Pr23 1 0.160140 0.241510 0.449650 1\n Pr Pr24 1 0.669863 0.246737 0.372991 1\n", "surface_energy": 0.9263436565454475, "surface_energy_EV_PER_ANG2": 0.05781782605441735, "tasks": { "OUC": 1561, "slab": 1592 } } ], "weighted_surface_energy": 0.8367291772766945, "weighted_surface_energy_EV_PER_ANG2": 0.052224529940488866 }, { "e_above_hull": 0.023336225000000432, "material_id": "mp-10257", "polymorph": 1, "pretty_formula": "Ni", "shape_factor": 5.076135596816038, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.06611250280132297, "surfaces": [ { "area_fraction": 0.0008101961766435908, "initial_structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06882000\n_cell_length_b 4.29278200\n_cell_length_c 24.76785500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni20\n_cell_volume 432.609157497\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.250000 0.333313 0.000000 1\n Ni Ni2 1 0.250000 0.833313 0.050000 1\n Ni Ni3 1 0.750000 0.666687 0.000000 1\n Ni Ni4 1 0.750000 0.166687 0.050000 1\n Ni Ni5 1 0.250000 0.333313 0.100000 1\n Ni Ni6 1 0.250000 0.833313 0.150000 1\n Ni Ni7 1 0.750000 0.666687 0.100000 1\n Ni Ni8 1 0.750000 0.166687 0.150000 1\n Ni Ni9 1 0.250000 0.333313 0.200000 1\n Ni Ni10 1 0.250000 0.833313 0.250000 1\n Ni Ni11 1 0.750000 0.666687 0.200000 1\n Ni Ni12 1 0.750000 0.166687 0.250000 1\n Ni Ni13 1 0.250000 0.333313 0.300000 1\n Ni Ni14 1 0.250000 0.833313 0.350000 1\n Ni Ni15 1 0.750000 0.666687 0.300000 1\n Ni Ni16 1 0.750000 0.166687 0.350000 1\n Ni Ni17 1 0.250000 0.333313 0.400000 1\n Ni Ni18 1 0.250000 0.833313 0.450000 1\n Ni Ni19 1 0.750000 0.666687 0.400000 1\n Ni Ni20 1 0.750000 0.166687 0.450000 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06882000\n_cell_length_b 4.29278200\n_cell_length_c 24.76785500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni20\n_cell_volume 432.609157497\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.250000 0.339717 0.002072 1\n Ni Ni2 1 0.250000 0.838713 0.047256 1\n Ni Ni3 1 0.750000 0.660283 0.002072 1\n Ni Ni4 1 0.750000 0.161287 0.047256 1\n Ni Ni5 1 0.250000 0.332550 0.098886 1\n Ni Ni6 1 0.250000 0.832690 0.149616 1\n Ni Ni7 1 0.750000 0.667450 0.098886 1\n Ni Ni8 1 0.750000 0.167310 0.149616 1\n Ni Ni9 1 0.250000 0.332866 0.199464 1\n Ni Ni10 1 0.250000 0.832866 0.250536 1\n Ni Ni11 1 0.750000 0.667134 0.199464 1\n Ni Ni12 1 0.750000 0.167134 0.250536 1\n Ni Ni13 1 0.250000 0.332690 0.300384 1\n Ni Ni14 1 0.250000 0.832550 0.351114 1\n Ni Ni15 1 0.750000 0.667310 0.300384 1\n Ni Ni16 1 0.750000 0.167450 0.351114 1\n Ni Ni17 1 0.250000 0.338713 0.402744 1\n Ni Ni18 1 0.250000 0.839717 0.447928 1\n Ni Ni19 1 0.750000 0.661287 0.402744 1\n Ni Ni20 1 0.750000 0.160283 0.447928 1\n", "surface_energy": 2.2228687999898087, "surface_energy_EV_PER_ANG2": 0.1387405642727546, "tasks": { "OUC": 919, "slab": 1116 } }, { "area_fraction": 0.021309609982942155, "initial_structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06788000\n_cell_length_b 6.55658738\n_cell_length_c 24.77075300\n_cell_angle_alpha 79.11141565\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni30\n_cell_volume 648.77645032\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.250000 0.555573 0.022221 1\n Ni Ni2 1 0.250000 0.222239 0.088888 1\n Ni Ni3 1 0.250000 0.888906 0.055555 1\n Ni Ni4 1 0.750000 0.777761 0.011112 1\n Ni Ni5 1 0.750000 0.444427 0.077779 1\n Ni Ni6 1 0.750000 0.111094 0.044445 1\n Ni Ni7 1 0.250000 0.555573 0.122221 1\n Ni Ni8 1 0.250000 0.222239 0.188888 1\n Ni Ni9 1 0.250000 0.888906 0.155555 1\n Ni Ni10 1 0.750000 0.777761 0.111112 1\n Ni Ni11 1 0.750000 0.444427 0.177779 1\n Ni Ni12 1 0.750000 0.111094 0.144445 1\n Ni Ni13 1 0.250000 0.555573 0.222221 1\n Ni Ni14 1 0.250000 0.222239 0.288888 1\n Ni Ni15 1 0.250000 0.888906 0.255555 1\n Ni Ni16 1 0.750000 0.777761 0.211112 1\n Ni Ni17 1 0.750000 0.444427 0.277779 1\n Ni Ni18 1 0.750000 0.111094 0.244445 1\n Ni Ni19 1 0.250000 0.555573 0.322221 1\n Ni Ni20 1 0.250000 0.222239 0.388888 1\n Ni Ni21 1 0.250000 0.888906 0.355555 1\n Ni Ni22 1 0.750000 0.777761 0.311112 1\n Ni Ni23 1 0.750000 0.444427 0.377779 1\n Ni Ni24 1 0.750000 0.111094 0.344445 1\n Ni Ni25 1 0.250000 0.555573 0.422221 1\n Ni Ni26 1 0.250000 0.222239 0.488888 1\n Ni Ni27 1 0.250000 0.888906 0.455555 1\n Ni Ni28 1 0.750000 0.777761 0.411112 1\n Ni Ni29 1 0.750000 0.444427 0.477779 1\n Ni Ni30 1 0.750000 0.111094 0.444445 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06788000\n_cell_length_b 6.55658738\n_cell_length_c 24.77075300\n_cell_angle_alpha 79.11141565\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni30\n_cell_volume 648.77645032\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.250000 0.560426 0.023994 1\n Ni Ni2 1 0.250000 0.223354 0.085878 1\n Ni Ni3 1 0.250000 0.895339 0.052716 1\n Ni Ni4 1 0.750000 0.771963 0.015275 1\n Ni Ni5 1 0.750000 0.438130 0.075565 1\n Ni Ni6 1 0.750000 0.107442 0.044770 1\n Ni Ni7 1 0.250000 0.555610 0.120946 1\n Ni Ni8 1 0.250000 0.222893 0.188393 1\n Ni Ni9 1 0.250000 0.890694 0.154854 1\n Ni Ni10 1 0.750000 0.778690 0.110440 1\n Ni Ni11 1 0.750000 0.446448 0.177355 1\n Ni Ni12 1 0.750000 0.113963 0.143844 1\n Ni Ni13 1 0.250000 0.555717 0.221591 1\n Ni Ni14 1 0.250000 0.221652 0.289472 1\n Ni Ni15 1 0.250000 0.888921 0.255738 1\n Ni Ni16 1 0.750000 0.778348 0.210528 1\n Ni Ni17 1 0.750000 0.444283 0.278409 1\n Ni Ni18 1 0.750000 0.111079 0.244262 1\n Ni Ni19 1 0.250000 0.553552 0.322645 1\n Ni Ni20 1 0.250000 0.221310 0.389560 1\n Ni Ni21 1 0.250000 0.886037 0.356156 1\n Ni Ni22 1 0.750000 0.777107 0.311607 1\n Ni Ni23 1 0.750000 0.444390 0.379054 1\n Ni Ni24 1 0.750000 0.109306 0.345146 1\n Ni Ni25 1 0.250000 0.561870 0.424435 1\n Ni Ni26 1 0.250000 0.228037 0.484725 1\n Ni Ni27 1 0.250000 0.892558 0.455230 1\n Ni Ni28 1 0.750000 0.776646 0.414122 1\n Ni Ni29 1 0.750000 0.439574 0.476006 1\n Ni Ni30 1 0.750000 0.104661 0.447284 1\n", "surface_energy": 2.183475814827786, "surface_energy_EV_PER_ANG2": 0.13628184741560484, "tasks": { "OUC": 921, "slab": 1169 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.55514281\n_cell_length_b 4.76292498\n_cell_length_c 24.11932295\n_cell_angle_alpha 88.12501121\n_cell_angle_beta 90.00605405\n_cell_angle_gamma 66.83417490\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni32\n_cell_volume 691.887538728\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.645833 0.989583 0.354167 1\n Ni Ni2 1 0.645833 0.489583 0.104167 1\n Ni Ni3 1 0.270833 0.052083 0.385417 1\n Ni Ni4 1 0.270833 0.552083 0.135417 1\n Ni Ni5 1 0.020833 0.927083 0.322917 1\n Ni Ni6 1 0.020833 0.427083 0.072917 1\n Ni Ni7 1 0.895833 0.114583 0.416667 1\n Ni Ni8 1 0.895833 0.614583 0.166667 1\n Ni Ni9 1 0.520833 0.177083 0.447917 1\n Ni Ni10 1 0.520833 0.677083 0.197917 1\n Ni Ni11 1 0.145833 0.239583 0.479167 1\n Ni Ni12 1 0.145833 0.739583 0.229167 1\n Ni Ni13 1 0.770833 0.802083 0.260417 1\n Ni Ni14 1 0.770833 0.302083 0.010417 1\n Ni Ni15 1 0.395833 0.864583 0.291667 1\n Ni Ni16 1 0.395833 0.364583 0.041667 1\n Ni Ni17 1 0.729167 0.447917 0.333333 1\n Ni Ni18 1 0.729167 0.947917 0.083333 1\n Ni Ni19 1 0.354167 0.510417 0.364583 1\n Ni Ni20 1 0.354167 0.010417 0.114583 1\n Ni Ni21 1 0.104167 0.385417 0.302083 1\n Ni Ni22 1 0.104167 0.885417 0.052083 1\n Ni Ni23 1 0.979167 0.572917 0.395833 1\n Ni Ni24 1 0.979167 0.072917 0.145833 1\n Ni Ni25 1 0.604167 0.635417 0.427083 1\n Ni Ni26 1 0.604167 0.135417 0.177083 1\n Ni Ni27 1 0.229167 0.697917 0.458333 1\n Ni Ni28 1 0.229167 0.197917 0.208333 1\n Ni Ni29 1 0.854167 0.260417 0.239583 1\n Ni Ni30 1 0.854167 0.760417 0.489583 1\n Ni Ni31 1 0.479167 0.322917 0.270833 1\n Ni Ni32 1 0.479167 0.822917 0.020833 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.55514281\n_cell_length_b 4.76292498\n_cell_length_c 24.11932295\n_cell_angle_alpha 88.12501121\n_cell_angle_beta 90.00605405\n_cell_angle_gamma 66.83417490\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni32\n_cell_volume 691.887538728\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.646661 0.986956 0.355235 1\n Ni Ni2 1 0.645722 0.491198 0.102078 1\n Ni Ni3 1 0.272701 0.045398 0.387168 1\n Ni Ni4 1 0.268774 0.555443 0.134712 1\n Ni Ni5 1 0.019253 0.927474 0.323486 1\n Ni Ni6 1 0.024834 0.429275 0.068290 1\n Ni Ni7 1 0.890484 0.123353 0.421001 1\n Ni Ni8 1 0.895892 0.615581 0.166133 1\n Ni Ni9 1 0.517164 0.175139 0.450560 1\n Ni Ni10 1 0.521507 0.676407 0.197530 1\n Ni Ni11 1 0.144708 0.244642 0.478070 1\n Ni Ni12 1 0.145353 0.739537 0.228868 1\n Ni Ni13 1 0.769046 0.802499 0.260533 1\n Ni Ni14 1 0.770002 0.301430 0.013798 1\n Ni Ni15 1 0.393008 0.865349 0.292051 1\n Ni Ni16 1 0.395423 0.363676 0.040010 1\n Ni Ni17 1 0.729108 0.446919 0.333867 1\n Ni Ni18 1 0.734516 0.939147 0.078999 1\n Ni Ni19 1 0.356226 0.507057 0.365288 1\n Ni Ni20 1 0.352299 0.017102 0.112832 1\n Ni Ni21 1 0.103493 0.386093 0.302470 1\n Ni Ni22 1 0.107836 0.887361 0.049440 1\n Ni Ni23 1 0.979278 0.571302 0.397922 1\n Ni Ni24 1 0.978339 0.075544 0.144765 1\n Ni Ni25 1 0.600166 0.633225 0.431710 1\n Ni Ni26 1 0.605747 0.135026 0.176514 1\n Ni Ni27 1 0.229577 0.698824 0.459990 1\n Ni Ni28 1 0.231992 0.197151 0.207949 1\n Ni Ni29 1 0.855954 0.260001 0.239467 1\n Ni Ni30 1 0.854998 0.761070 0.486202 1\n Ni Ni31 1 0.479647 0.322963 0.271132 1\n Ni Ni32 1 0.480292 0.817858 0.021930 1\n", "surface_energy": 2.5431449637187025, "surface_energy_EV_PER_ANG2": 0.1587306310185129, "tasks": { "OUC": 931, "slab": 1688 } }, { "area_fraction": 0.2462728398282465, "initial_structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47740641\n_cell_length_b 4.07116000\n_cell_length_c 24.77406800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000542\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni10\n_cell_volume 216.393099606\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.333333 0.750000 0.033333 1\n Ni Ni2 1 0.666667 0.250000 0.066667 1\n Ni Ni3 1 0.333333 0.750000 0.133333 1\n Ni Ni4 1 0.666667 0.250000 0.166667 1\n Ni Ni5 1 0.333333 0.750000 0.233333 1\n Ni Ni6 1 0.666667 0.250000 0.266667 1\n Ni Ni7 1 0.333333 0.750000 0.333333 1\n Ni Ni8 1 0.666667 0.250000 0.366667 1\n Ni Ni9 1 0.333333 0.750000 0.433333 1\n Ni Ni10 1 0.666667 0.250000 0.466667 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47740641\n_cell_length_b 4.07116000\n_cell_length_c 24.77406800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000542\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni10\n_cell_volume 216.393099606\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.316780 0.750000 0.036644 1\n Ni Ni2 1 0.682564 0.250000 0.063488 1\n Ni Ni3 1 0.331639 0.750000 0.133672 1\n Ni Ni4 1 0.671380 0.250000 0.165724 1\n Ni Ni5 1 0.332551 0.750000 0.233489 1\n Ni Ni6 1 0.667449 0.250000 0.266511 1\n Ni Ni7 1 0.328620 0.750000 0.334276 1\n Ni Ni8 1 0.668361 0.250000 0.366328 1\n Ni Ni9 1 0.317436 0.750000 0.436512 1\n Ni Ni10 1 0.683220 0.250000 0.463356 1\n", "surface_energy": 1.9570555710378548, "surface_energy_EV_PER_ANG2": 0.12214980670032115, "tasks": { "OUC": 911, "slab": 1088 } }, { "area_fraction": 0.004020068046800051, "initial_structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.76332065\n_cell_length_b 5.91328431\n_cell_length_c 23.97590720\n_cell_angle_alpha 92.96584738\n_cell_angle_beta 94.00981326\n_cell_angle_gamma 105.09580689\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni30\n_cell_volume 648.707974821\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.336098 0.638862 0.052777 1\n Ni Ni2 1 0.969432 0.305529 0.086110 1\n Ni Ni3 1 0.702765 0.972195 0.019444 1\n Ni Ni4 1 0.230569 0.027805 0.047223 1\n Ni Ni5 1 0.863901 0.694471 0.080556 1\n Ni Ni6 1 0.597235 0.361138 0.013890 1\n Ni Ni7 1 0.236098 0.638862 0.152777 1\n Ni Ni8 1 0.869432 0.305529 0.186110 1\n Ni Ni9 1 0.602765 0.972195 0.119444 1\n Ni Ni10 1 0.130569 0.027805 0.147223 1\n Ni Ni11 1 0.763901 0.694471 0.180556 1\n Ni Ni12 1 0.497235 0.361138 0.113890 1\n Ni Ni13 1 0.136098 0.638862 0.252777 1\n Ni Ni14 1 0.769432 0.305529 0.286110 1\n Ni Ni15 1 0.502765 0.972195 0.219444 1\n Ni Ni16 1 0.030569 0.027805 0.247223 1\n Ni Ni17 1 0.663901 0.694471 0.280556 1\n Ni Ni18 1 0.397235 0.361138 0.213890 1\n Ni Ni19 1 0.036098 0.638862 0.352777 1\n Ni Ni20 1 0.669432 0.305529 0.386110 1\n Ni Ni21 1 0.402765 0.972195 0.319444 1\n Ni Ni22 1 0.930569 0.027805 0.347223 1\n Ni Ni23 1 0.563901 0.694471 0.380556 1\n Ni Ni24 1 0.297235 0.361138 0.313890 1\n Ni Ni25 1 0.936098 0.638862 0.452777 1\n Ni Ni26 1 0.569432 0.305529 0.486110 1\n Ni Ni27 1 0.302765 0.972195 0.419444 1\n Ni Ni28 1 0.830569 0.027805 0.447223 1\n Ni Ni29 1 0.463901 0.694471 0.480556 1\n Ni Ni30 1 0.197235 0.361138 0.413890 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.76332065\n_cell_length_b 5.91328431\n_cell_length_c 23.97590720\n_cell_angle_alpha 92.96584738\n_cell_angle_beta 94.00981326\n_cell_angle_gamma 105.09580689\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni30\n_cell_volume 648.707974821\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.337547 0.642883 0.051881 1\n Ni Ni2 1 0.977075 0.308689 0.082764 1\n Ni Ni3 1 0.700366 0.974595 0.022052 1\n Ni Ni4 1 0.226779 0.024952 0.045630 1\n Ni Ni5 1 0.865342 0.692935 0.077681 1\n Ni Ni6 1 0.590977 0.355982 0.017766 1\n Ni Ni7 1 0.232564 0.637863 0.152208 1\n Ni Ni8 1 0.869499 0.304862 0.185462 1\n Ni Ni9 1 0.603476 0.972457 0.118575 1\n Ni Ni10 1 0.128377 0.028070 0.146277 1\n Ni Ni11 1 0.763657 0.694921 0.180053 1\n Ni Ni12 1 0.497063 0.361937 0.113272 1\n Ni Ni13 1 0.135505 0.638648 0.252789 1\n Ni Ni14 1 0.768235 0.305107 0.286456 1\n Ni Ni15 1 0.502763 0.971895 0.218778 1\n Ni Ni16 1 0.031162 0.028019 0.247211 1\n Ni Ni17 1 0.663903 0.694771 0.281222 1\n Ni Ni18 1 0.398432 0.361560 0.213544 1\n Ni Ni19 1 0.038290 0.638597 0.353723 1\n Ni Ni20 1 0.669604 0.304730 0.386728 1\n Ni Ni21 1 0.403009 0.971745 0.319947 1\n Ni Ni22 1 0.934103 0.028804 0.347792 1\n Ni Ni23 1 0.563190 0.694209 0.381425 1\n Ni Ni24 1 0.297168 0.361805 0.314538 1\n Ni Ni25 1 0.939888 0.641715 0.454370 1\n Ni Ni26 1 0.575690 0.310685 0.482234 1\n Ni Ni27 1 0.301324 0.973731 0.422319 1\n Ni Ni28 1 0.829120 0.023784 0.448119 1\n Ni Ni29 1 0.466300 0.692071 0.477948 1\n Ni Ni30 1 0.189592 0.357978 0.417236 1\n", "surface_energy": 2.2552489434425484, "surface_energy_EV_PER_ANG2": 0.1407615739580255, "tasks": { "OUC": 933, "slab": 1683 } }, { "area_fraction": 0.17916982220256178, "initial_structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47690195\n_cell_length_b 2.47690195\n_cell_length_c 24.42199000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999874\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni6\n_cell_volume 129.756558204\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.333333 0.666667 0.125000 1\n Ni Ni2 1 0.666667 0.333333 0.041667 1\n Ni Ni3 1 0.333333 0.666667 0.291667 1\n Ni Ni4 1 0.666667 0.333333 0.208333 1\n Ni Ni5 1 0.333333 0.666667 0.458333 1\n Ni Ni6 1 0.666667 0.333333 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47690195\n_cell_length_b 2.47690195\n_cell_length_c 24.42199000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999874\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni6\n_cell_volume 129.756558204\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.333333 0.666667 0.123948 1\n Ni Ni2 1 0.666667 0.333333 0.041261 1\n Ni Ni3 1 0.333333 0.666667 0.292134 1\n Ni Ni4 1 0.666667 0.333333 0.207866 1\n Ni Ni5 1 0.333333 0.666667 0.458739 1\n Ni Ni6 1 0.666667 0.333333 0.376052 1\n", "surface_energy": 1.8432623309391072, "surface_energy_EV_PER_ANG2": 0.11504739096539443, "tasks": { "OUC": 912, "slab": 1079 } }, { "area_fraction": 0.12192584814910348, "initial_structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29175674\n_cell_length_b 4.76352806\n_cell_length_c 25.64211910\n_cell_angle_alpha 81.97589158\n_cell_angle_beta 89.99999611\n_cell_angle_gamma 90.00000119\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni24\n_cell_volume 519.092546246\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.333398 0.833333 0.104167 1\n Ni Ni2 1 0.833398 0.666667 0.145833 1\n Ni Ni3 1 0.333398 0.166667 0.020833 1\n Ni Ni4 1 0.333398 0.500000 0.187500 1\n Ni Ni5 1 0.833398 0.000000 0.062500 1\n Ni Ni6 1 0.833398 0.333333 0.229167 1\n Ni Ni7 1 0.166602 0.333333 0.104167 1\n Ni Ni8 1 0.666602 0.166667 0.145833 1\n Ni Ni9 1 0.166602 0.666667 0.020833 1\n Ni Ni10 1 0.166602 0.000000 0.187500 1\n Ni Ni11 1 0.666602 0.500000 0.062500 1\n Ni Ni12 1 0.666602 0.833333 0.229167 1\n Ni Ni13 1 0.333398 0.833333 0.354167 1\n Ni Ni14 1 0.833398 0.666667 0.395833 1\n Ni Ni15 1 0.333398 0.166667 0.270833 1\n Ni Ni16 1 0.333398 0.500000 0.437500 1\n Ni Ni17 1 0.833398 0.000000 0.312500 1\n Ni Ni18 1 0.833398 0.333333 0.479167 1\n Ni Ni19 1 0.166602 0.333333 0.354167 1\n Ni Ni20 1 0.666602 0.166667 0.395833 1\n Ni Ni21 1 0.166602 0.666667 0.270833 1\n Ni Ni22 1 0.166602 0.000000 0.437500 1\n Ni Ni23 1 0.666602 0.500000 0.312500 1\n Ni Ni24 1 0.666602 0.833333 0.479167 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29175674\n_cell_length_b 4.76352806\n_cell_length_c 25.64211910\n_cell_angle_alpha 81.97589158\n_cell_angle_beta 89.99999611\n_cell_angle_gamma 90.00000119\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni24\n_cell_volume 519.092546246\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.335088 0.830195 0.103598 1\n Ni Ni2 1 0.834783 0.664761 0.144912 1\n Ni Ni3 1 0.330024 0.168965 0.023480 1\n Ni Ni4 1 0.334043 0.497608 0.187247 1\n Ni Ni5 1 0.828833 0.003931 0.059260 1\n Ni Ni6 1 0.833946 0.333613 0.228792 1\n Ni Ni7 1 0.164912 0.330195 0.103598 1\n Ni Ni8 1 0.665217 0.164761 0.144912 1\n Ni Ni9 1 0.169976 0.668965 0.023480 1\n Ni Ni10 1 0.165957 0.997608 0.187247 1\n Ni Ni11 1 0.671167 0.503931 0.059260 1\n Ni Ni12 1 0.666054 0.833613 0.228792 1\n Ni Ni13 1 0.334783 0.835239 0.355088 1\n Ni Ni14 1 0.835088 0.669805 0.396402 1\n Ni Ni15 1 0.333946 0.166387 0.271208 1\n Ni Ni16 1 0.328833 0.496069 0.440740 1\n Ni Ni17 1 0.834043 0.002392 0.312753 1\n Ni Ni18 1 0.830024 0.331035 0.476520 1\n Ni Ni19 1 0.165217 0.335239 0.355088 1\n Ni Ni20 1 0.664912 0.169805 0.396402 1\n Ni Ni21 1 0.166054 0.666387 0.271208 1\n Ni Ni22 1 0.171167 0.996069 0.440740 1\n Ni Ni23 1 0.665957 0.502392 0.312753 1\n Ni Ni24 1 0.669976 0.831035 0.476520 1\n", "surface_energy": 2.229092024978204, "surface_energy_EV_PER_ANG2": 0.1391289874430696, "tasks": { "OUC": 917, "slab": 1115 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29322200\n_cell_length_b 8.50509448\n_cell_length_c 24.76833100\n_cell_angle_alpha 98.37253774\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.38094370\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni40\n_cell_volume 865.152639493\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.729174 0.875000 0.093750 1\n Ni Ni2 1 0.979174 0.375000 0.068750 1\n Ni Ni3 1 0.479174 0.375000 0.018750 1\n Ni Ni4 1 0.229174 0.875000 0.043750 1\n Ni Ni5 1 0.520826 0.625000 0.081250 1\n Ni Ni6 1 0.770826 0.125000 0.056250 1\n Ni Ni7 1 0.270826 0.125000 0.006250 1\n Ni Ni8 1 0.020826 0.625000 0.031250 1\n Ni Ni9 1 0.729174 0.875000 0.193750 1\n Ni Ni10 1 0.979174 0.375000 0.168750 1\n Ni Ni11 1 0.479174 0.375000 0.118750 1\n Ni Ni12 1 0.229174 0.875000 0.143750 1\n Ni Ni13 1 0.520826 0.625000 0.181250 1\n Ni Ni14 1 0.770826 0.125000 0.156250 1\n Ni Ni15 1 0.270826 0.125000 0.106250 1\n Ni Ni16 1 0.020826 0.625000 0.131250 1\n Ni Ni17 1 0.729174 0.875000 0.293750 1\n Ni Ni18 1 0.979174 0.375000 0.268750 1\n Ni Ni19 1 0.479174 0.375000 0.218750 1\n Ni Ni20 1 0.229174 0.875000 0.243750 1\n Ni Ni21 1 0.520826 0.625000 0.281250 1\n Ni Ni22 1 0.770826 0.125000 0.256250 1\n Ni Ni23 1 0.270826 0.125000 0.206250 1\n Ni Ni24 1 0.020826 0.625000 0.231250 1\n Ni Ni25 1 0.729174 0.875000 0.393750 1\n Ni Ni26 1 0.979174 0.375000 0.368750 1\n Ni Ni27 1 0.479174 0.375000 0.318750 1\n Ni Ni28 1 0.229174 0.875000 0.343750 1\n Ni Ni29 1 0.520826 0.625000 0.381250 1\n Ni Ni30 1 0.770826 0.125000 0.356250 1\n Ni Ni31 1 0.270826 0.125000 0.306250 1\n Ni Ni32 1 0.020826 0.625000 0.331250 1\n Ni Ni33 1 0.729174 0.875000 0.493750 1\n Ni Ni34 1 0.979174 0.375000 0.468750 1\n Ni Ni35 1 0.479174 0.375000 0.418750 1\n Ni Ni36 1 0.229174 0.875000 0.443750 1\n Ni Ni37 1 0.520826 0.625000 0.481250 1\n Ni Ni38 1 0.770826 0.125000 0.456250 1\n Ni Ni39 1 0.270826 0.125000 0.406250 1\n Ni Ni40 1 0.020826 0.625000 0.431250 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29322200\n_cell_length_b 8.50509448\n_cell_length_c 24.76833100\n_cell_angle_alpha 98.37253774\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.38094370\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni40\n_cell_volume 865.152639493\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.725721 0.876161 0.090314 1\n Ni Ni2 1 0.973779 0.374778 0.065889 1\n Ni Ni3 1 0.475874 0.374032 0.021048 1\n Ni Ni4 1 0.226548 0.874060 0.043232 1\n Ni Ni5 1 0.525132 0.625977 0.078108 1\n Ni Ni6 1 0.776691 0.121179 0.054124 1\n Ni Ni7 1 0.275938 0.127340 0.011395 1\n Ni Ni8 1 0.028800 0.624337 0.032836 1\n Ni Ni9 1 0.730298 0.874530 0.192805 1\n Ni Ni10 1 0.979994 0.374619 0.168560 1\n Ni Ni11 1 0.479747 0.375221 0.117885 1\n Ni Ni12 1 0.230822 0.873415 0.142428 1\n Ni Ni13 1 0.519795 0.624497 0.180611 1\n Ni Ni14 1 0.771136 0.123803 0.156084 1\n Ni Ni15 1 0.271359 0.125067 0.106211 1\n Ni Ni16 1 0.019658 0.624421 0.129743 1\n Ni Ni17 1 0.729483 0.875436 0.293861 1\n Ni Ni18 1 0.980197 0.374980 0.269452 1\n Ni Ni19 1 0.479816 0.374828 0.218365 1\n Ni Ni20 1 0.229948 0.874875 0.243247 1\n Ni Ni21 1 0.520184 0.625172 0.281635 1\n Ni Ni22 1 0.770052 0.125125 0.256753 1\n Ni Ni23 1 0.270517 0.124564 0.206139 1\n Ni Ni24 1 0.019803 0.625020 0.230548 1\n Ni Ni25 1 0.728641 0.874933 0.393789 1\n Ni Ni26 1 0.980342 0.375579 0.370257 1\n Ni Ni27 1 0.480205 0.375503 0.319389 1\n Ni Ni28 1 0.228864 0.876197 0.343916 1\n Ni Ni29 1 0.520253 0.624779 0.382115 1\n Ni Ni30 1 0.769178 0.126585 0.357572 1\n Ni Ni31 1 0.269702 0.125470 0.307195 1\n Ni Ni32 1 0.020006 0.625381 0.331440 1\n Ni Ni33 1 0.724062 0.872660 0.488605 1\n Ni Ni34 1 0.971200 0.375663 0.467164 1\n Ni Ni35 1 0.474868 0.374023 0.421892 1\n Ni Ni36 1 0.223309 0.878821 0.445876 1\n Ni Ni37 1 0.524126 0.625968 0.478952 1\n Ni Ni38 1 0.773452 0.125940 0.456768 1\n Ni Ni39 1 0.274279 0.123839 0.409686 1\n Ni Ni40 1 0.026221 0.625222 0.434111 1\n", "surface_energy": 2.2884779356799982, "surface_energy_EV_PER_ANG2": 0.14283556461966954, "tasks": { "OUC": 928, "slab": 1233 } }, { "area_fraction": 0.24636284716152423, "initial_structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47711653\n_cell_length_b 8.50474555\n_cell_length_c 25.76022206\n_cell_angle_alpha 104.62019017\n_cell_angle_beta 90.00001475\n_cell_angle_gamma 81.62615043\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni24\n_cell_volume 519.143016255\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.312500 0.375000 0.059024 1\n Ni Ni2 1 0.062500 0.875000 0.100691 1\n Ni Ni3 1 0.812500 0.375000 0.142357 1\n Ni Ni4 1 0.562500 0.875000 0.017357 1\n Ni Ni5 1 0.937500 0.125000 0.065976 1\n Ni Ni6 1 0.687500 0.625000 0.107643 1\n Ni Ni7 1 0.437500 0.125000 0.149309 1\n Ni Ni8 1 0.187500 0.625000 0.024309 1\n Ni Ni9 1 0.312500 0.375000 0.225691 1\n Ni Ni10 1 0.062500 0.875000 0.267357 1\n Ni Ni11 1 0.812500 0.375000 0.309024 1\n Ni Ni12 1 0.562500 0.875000 0.184024 1\n Ni Ni13 1 0.937500 0.125000 0.232643 1\n Ni Ni14 1 0.687500 0.625000 0.274309 1\n Ni Ni15 1 0.437500 0.125000 0.315976 1\n Ni Ni16 1 0.187500 0.625000 0.190976 1\n Ni Ni17 1 0.312500 0.375000 0.392357 1\n Ni Ni18 1 0.062500 0.875000 0.434024 1\n Ni Ni19 1 0.812500 0.375000 0.475691 1\n Ni Ni20 1 0.562500 0.875000 0.350691 1\n Ni Ni21 1 0.937500 0.125000 0.399309 1\n Ni Ni22 1 0.687500 0.625000 0.440976 1\n Ni Ni23 1 0.437500 0.125000 0.482643 1\n Ni Ni24 1 0.187500 0.625000 0.357643 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47711653\n_cell_length_b 8.50474555\n_cell_length_c 25.76022206\n_cell_angle_alpha 104.62019017\n_cell_angle_beta 90.00001475\n_cell_angle_gamma 81.62615043\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni24\n_cell_volume 519.143016255\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.313285 0.373430 0.057557 1\n Ni Ni2 1 0.062252 0.875497 0.100843 1\n Ni Ni3 1 0.813416 0.373168 0.140791 1\n Ni Ni4 1 0.563834 0.872332 0.019849 1\n Ni Ni5 1 0.937518 0.124965 0.062477 1\n Ni Ni6 1 0.689301 0.621398 0.106893 1\n Ni Ni7 1 0.437791 0.124419 0.147686 1\n Ni Ni8 1 0.186562 0.626876 0.025522 1\n Ni Ni9 1 0.312577 0.374847 0.224727 1\n Ni Ni10 1 0.062560 0.874881 0.267954 1\n Ni Ni11 1 0.812440 0.375119 0.308809 1\n Ni Ni12 1 0.562850 0.874301 0.184045 1\n Ni Ni13 1 0.937440 0.125119 0.232046 1\n Ni Ni14 1 0.687423 0.625153 0.275273 1\n Ni Ni15 1 0.437150 0.125699 0.315955 1\n Ni Ni16 1 0.187560 0.624881 0.191191 1\n Ni Ni17 1 0.310699 0.378602 0.393107 1\n Ni Ni18 1 0.062482 0.875035 0.437523 1\n Ni Ni19 1 0.813438 0.373124 0.474478 1\n Ni Ni20 1 0.562209 0.875581 0.352314 1\n Ni Ni21 1 0.937748 0.124503 0.399157 1\n Ni Ni22 1 0.686715 0.626570 0.442443 1\n Ni Ni23 1 0.436166 0.127668 0.480151 1\n Ni Ni24 1 0.186584 0.626832 0.359209 1\n", "surface_energy": 2.0477522245644626, "surface_energy_EV_PER_ANG2": 0.1278106468218748, "tasks": { "OUC": 927, "slab": 1148 } }, { "area_fraction": 8.897840655725184e-05, "initial_structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29228100\n_cell_length_b 4.76438414\n_cell_length_c 24.76974400\n_cell_angle_alpha 105.06691280\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 63.22711537\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni20\n_cell_volume 432.64768918\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.791682 0.750000 0.087500 1\n Ni Ni2 1 0.291682 0.750000 0.037500 1\n Ni Ni3 1 0.708318 0.250000 0.062500 1\n Ni Ni4 1 0.208318 0.250000 0.012500 1\n Ni Ni5 1 0.791682 0.750000 0.187500 1\n Ni Ni6 1 0.291682 0.750000 0.137500 1\n Ni Ni7 1 0.708318 0.250000 0.162500 1\n Ni Ni8 1 0.208318 0.250000 0.112500 1\n Ni Ni9 1 0.791682 0.750000 0.287500 1\n Ni Ni10 1 0.291682 0.750000 0.237500 1\n Ni Ni11 1 0.708318 0.250000 0.262500 1\n Ni Ni12 1 0.208318 0.250000 0.212500 1\n Ni Ni13 1 0.791682 0.750000 0.387500 1\n Ni Ni14 1 0.291682 0.750000 0.337500 1\n Ni Ni15 1 0.708318 0.250000 0.362500 1\n Ni Ni16 1 0.208318 0.250000 0.312500 1\n Ni Ni17 1 0.791682 0.750000 0.487500 1\n Ni Ni18 1 0.291682 0.750000 0.437500 1\n Ni Ni19 1 0.708318 0.250000 0.462500 1\n Ni Ni20 1 0.208318 0.250000 0.412500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29228100\n_cell_length_b 4.76438414\n_cell_length_c 24.76974400\n_cell_angle_alpha 105.06691280\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 63.22711537\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni20\n_cell_volume 432.64768918\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.787588 0.750907 0.084458 1\n Ni Ni2 1 0.291370 0.749554 0.037241 1\n Ni Ni3 1 0.713633 0.244754 0.060005 1\n Ni Ni4 1 0.210763 0.257427 0.017227 1\n Ni Ni5 1 0.791691 0.748932 0.187077 1\n Ni Ni6 1 0.293118 0.746777 0.136599 1\n Ni Ni7 1 0.709059 0.246227 0.162103 1\n Ni Ni8 1 0.208419 0.248665 0.112108 1\n Ni Ni9 1 0.792532 0.750821 0.287895 1\n Ni Ni10 1 0.292372 0.749071 0.237041 1\n Ni Ni11 1 0.707628 0.250929 0.262959 1\n Ni Ni12 1 0.207468 0.249179 0.212105 1\n Ni Ni13 1 0.791581 0.751335 0.387892 1\n Ni Ni14 1 0.290941 0.753773 0.337897 1\n Ni Ni15 1 0.706882 0.253223 0.363401 1\n Ni Ni16 1 0.208309 0.251068 0.312923 1\n Ni Ni17 1 0.789237 0.742573 0.482773 1\n Ni Ni18 1 0.286367 0.755246 0.439995 1\n Ni Ni19 1 0.708630 0.250446 0.462759 1\n Ni Ni20 1 0.212412 0.249093 0.415542 1\n", "surface_energy": 2.302369241345126, "surface_energy_EV_PER_ANG2": 0.1437025917633651, "tasks": { "OUC": 913, "slab": 1122 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47563902\n_cell_length_b 4.76347460\n_cell_length_c 25.74101310\n_cell_angle_alpha 116.76417654\n_cell_angle_beta 89.99998808\n_cell_angle_gamma 74.93845660\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni12\n_cell_volume 259.301558797\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.125000 0.750000 0.090281 1\n Ni Ni2 1 0.625000 0.750000 0.006948 1\n Ni Ni3 1 0.875000 0.250000 0.076385 1\n Ni Ni4 1 0.375000 0.250000 0.159719 1\n Ni Ni5 1 0.125000 0.750000 0.256948 1\n Ni Ni6 1 0.625000 0.750000 0.173615 1\n Ni Ni7 1 0.875000 0.250000 0.243052 1\n Ni Ni8 1 0.375000 0.250000 0.326385 1\n Ni Ni9 1 0.125000 0.750000 0.423615 1\n Ni Ni10 1 0.625000 0.750000 0.340281 1\n Ni Ni11 1 0.875000 0.250000 0.409719 1\n Ni Ni12 1 0.375000 0.250000 0.493052 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47563902\n_cell_length_b 4.76347460\n_cell_length_c 25.74101310\n_cell_angle_alpha 116.76417654\n_cell_angle_beta 89.99998808\n_cell_angle_gamma 74.93845660\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni12\n_cell_volume 259.301558797\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.129191 0.741619 0.089748 1\n Ni Ni2 1 0.618325 0.763350 0.012972 1\n Ni Ni3 1 0.875055 0.249889 0.073459 1\n Ni Ni4 1 0.375492 0.249017 0.158728 1\n Ni Ni5 1 0.124800 0.750400 0.257431 1\n Ni Ni6 1 0.625887 0.748226 0.173307 1\n Ni Ni7 1 0.875200 0.249600 0.242569 1\n Ni Ni8 1 0.374113 0.251774 0.326693 1\n Ni Ni9 1 0.124945 0.750111 0.426541 1\n Ni Ni10 1 0.624508 0.750983 0.341272 1\n Ni Ni11 1 0.870809 0.258381 0.410252 1\n Ni Ni12 1 0.381675 0.236650 0.487028 1\n", "surface_energy": 2.5319926547052805, "surface_energy_EV_PER_ANG2": 0.15803455860727864, "tasks": { "OUC": 922, "slab": 1094 } }, { "area_fraction": 0.18003979004562098, "initial_structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47720125\n_cell_length_b 6.41129609\n_cell_length_c 23.65356267\n_cell_angle_alpha 92.82991898\n_cell_angle_beta 89.99999903\n_cell_angle_gamma 67.27052356\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni16\n_cell_volume 345.996242839\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.958338 0.041662 0.177085 1\n Ni Ni2 1 0.208338 0.291662 0.114585 1\n Ni Ni3 1 0.708338 0.791662 0.239585 1\n Ni Ni4 1 0.458338 0.541662 0.052085 1\n Ni Ni5 1 0.791662 0.708338 0.135415 1\n Ni Ni6 1 0.041662 0.958338 0.072915 1\n Ni Ni7 1 0.541662 0.458338 0.197915 1\n Ni Ni8 1 0.291662 0.208338 0.010415 1\n Ni Ni9 1 0.958338 0.041662 0.427085 1\n Ni Ni10 1 0.208338 0.291662 0.364585 1\n Ni Ni11 1 0.708338 0.791662 0.489585 1\n Ni Ni12 1 0.458338 0.541662 0.302085 1\n Ni Ni13 1 0.791662 0.708338 0.385415 1\n Ni Ni14 1 0.041662 0.958338 0.322915 1\n Ni Ni15 1 0.541662 0.458338 0.447915 1\n Ni Ni16 1 0.291662 0.208338 0.260415 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47720125\n_cell_length_b 6.41129609\n_cell_length_c 23.65356267\n_cell_angle_alpha 92.82991898\n_cell_angle_beta 89.99999903\n_cell_angle_gamma 67.27052356\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni16\n_cell_volume 345.996242839\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.958819 0.041181 0.176462 1\n Ni Ni2 1 0.209270 0.290730 0.113629 1\n Ni Ni3 1 0.708507 0.791493 0.239361 1\n Ni Ni4 1 0.454310 0.545690 0.051116 1\n Ni Ni5 1 0.790269 0.709731 0.133916 1\n Ni Ni6 1 0.048027 0.951973 0.069622 1\n Ni Ni7 1 0.542040 0.457960 0.197400 1\n Ni Ni8 1 0.283975 0.216025 0.014062 1\n Ni Ni9 1 0.951973 0.048027 0.430378 1\n Ni Ni10 1 0.209731 0.290269 0.366084 1\n Ni Ni11 1 0.716025 0.783975 0.485938 1\n Ni Ni12 1 0.457960 0.542040 0.302600 1\n Ni Ni13 1 0.790730 0.709270 0.386371 1\n Ni Ni14 1 0.041181 0.958819 0.323538 1\n Ni Ni15 1 0.545690 0.454310 0.448884 1\n Ni Ni16 1 0.291493 0.208507 0.260639 1\n", "surface_energy": 2.1993070022097063, "surface_energy_EV_PER_ANG2": 0.13726995245828003, "tasks": { "OUC": 920, "slab": 1535 } } ], "weighted_surface_energy": 2.0420644854704513, "weighted_surface_energy_EV_PER_ANG2": 0.12745564605379395 }, { "e_above_hull": 0, "material_id": "mp-96", "polymorph": 0, "pretty_formula": "S", "shape_factor": 5.566789957065699, "spacegroup": { "number": 13, "symbol": "P2/c" }, "surface_anisotropy": 0.10515480866161887, "surfaces": [ { "area_fraction": 0.3938457549833496, "initial_structure": "# generated using pymatgen\ndata_S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.89684750\n_cell_length_b 16.48127213\n_cell_length_c 31.06838561\n_cell_angle_alpha 116.98413758\n_cell_angle_beta 86.96132314\n_cell_angle_gamma 72.20568844\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural S\n_chemical_formula_sum S64\n_cell_volume 4611.99141296\n_cell_formula_units_Z 64\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S1 1 0.926167 0.650410 0.695799 1\n S S2 1 0.426167 0.650410 0.445799 1\n S S3 1 0.423423 0.650410 0.379406 1\n S S4 1 0.923423 0.650410 0.629406 1\n S S5 1 0.073833 0.349590 0.304201 1\n S S6 1 0.573833 0.349590 0.554201 1\n S S7 1 0.576577 0.349590 0.620594 1\n S S8 1 0.076577 0.349590 0.370594 1\n S S9 1 0.987030 0.422737 0.676735 1\n S S10 1 0.487030 0.422737 0.426735 1\n S S11 1 0.590233 0.422737 0.284633 1\n S S12 1 0.090233 0.422737 0.534633 1\n S S13 1 0.012970 0.577263 0.323264 1\n S S14 1 0.512970 0.577263 0.573265 1\n S S15 1 0.409767 0.577263 0.715367 1\n S S16 1 0.909767 0.577263 0.465367 1\n S S17 1 0.840408 0.555831 0.697240 1\n S S18 1 0.340408 0.555831 0.447240 1\n S S19 1 0.603761 0.555831 0.330675 1\n S S20 1 0.103761 0.555831 0.580675 1\n S S21 1 0.159592 0.444169 0.302759 1\n S S22 1 0.659592 0.444169 0.552760 1\n S S23 1 0.396239 0.444169 0.669325 1\n S S24 1 0.896239 0.444169 0.419325 1\n S S25 1 0.008827 0.327747 0.602548 1\n S S26 1 0.508827 0.327747 0.352548 1\n S S27 1 0.663426 0.327747 0.311325 1\n S S28 1 0.163426 0.327747 0.561325 1\n S S29 1 0.991173 0.672253 0.397452 1\n S S30 1 0.491173 0.672253 0.647452 1\n S S31 1 0.336574 0.672253 0.688674 1\n S S32 1 0.836574 0.672253 0.438674 1\n S S33 1 0.470275 0.201835 0.696055 1\n S S34 1 0.970275 0.201835 0.446055 1\n S S35 1 0.327890 0.201835 0.654863 1\n S S36 1 0.827890 0.201835 0.404863 1\n S S37 1 0.529725 0.798165 0.303945 1\n S S38 1 0.029725 0.798165 0.553945 1\n S S39 1 0.672110 0.798165 0.345137 1\n S S40 1 0.172110 0.798165 0.595137 1\n S S41 1 0.126188 0.974083 0.427048 1\n S S42 1 0.626188 0.974083 0.677048 1\n S S43 1 0.899729 0.974083 0.309993 1\n S S44 1 0.399729 0.974083 0.559993 1\n S S45 1 0.873812 0.025917 0.572952 1\n S S46 1 0.373812 0.025917 0.322952 1\n S S47 1 0.100271 0.025917 0.690006 1\n S S48 1 0.600271 0.025917 0.440006 1\n S S49 1 0.475577 0.107332 0.722922 1\n S S50 1 0.975577 0.107332 0.472922 1\n S S51 1 0.417091 0.107332 0.580744 1\n S S52 1 0.917091 0.107332 0.330744 1\n S S53 1 0.524423 0.892668 0.277078 1\n S S54 1 0.024423 0.892668 0.527078 1\n S S55 1 0.582909 0.892668 0.419256 1\n S S56 1 0.082909 0.892668 0.669256 1\n S S57 1 0.048322 0.879594 0.378074 1\n S S58 1 0.548322 0.879594 0.628074 1\n S S59 1 0.072084 0.879594 0.311723 1\n S S60 1 0.572084 0.879594 0.561723 1\n S S61 1 0.951678 0.120406 0.621926 1\n S S62 1 0.451678 0.120406 0.371926 1\n S S63 1 0.927916 0.120406 0.688277 1\n S S64 1 0.427916 0.120406 0.438277 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.89684750\n_cell_length_b 16.48127213\n_cell_length_c 31.06838561\n_cell_angle_alpha 116.98413758\n_cell_angle_beta 86.96132314\n_cell_angle_gamma 72.20568844\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural S\n_chemical_formula_sum S64\n_cell_volume 4611.99141296\n_cell_formula_units_Z 64\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S1 1 0.926167 0.650410 0.695799 1\n S S2 1 0.426167 0.650410 0.445799 1\n S S3 1 0.423423 0.650410 0.379406 1\n S S4 1 0.923423 0.650410 0.629406 1\n S S5 1 0.073833 0.349590 0.304201 1\n S S6 1 0.573833 0.349590 0.554201 1\n S S7 1 0.576577 0.349590 0.620594 1\n S S8 1 0.076577 0.349590 0.370594 1\n S S9 1 0.987030 0.422737 0.676735 1\n S S10 1 0.487030 0.422737 0.426735 1\n S S11 1 0.590233 0.422737 0.284633 1\n S S12 1 0.090233 0.422737 0.534633 1\n S S13 1 0.012970 0.577263 0.323264 1\n S S14 1 0.512970 0.577263 0.573265 1\n S S15 1 0.409767 0.577263 0.715367 1\n S S16 1 0.909767 0.577263 0.465367 1\n S S17 1 0.840408 0.555831 0.697240 1\n S S18 1 0.340408 0.555831 0.447240 1\n S S19 1 0.603761 0.555831 0.330675 1\n S S20 1 0.103761 0.555831 0.580675 1\n S S21 1 0.159592 0.444169 0.302759 1\n S S22 1 0.659592 0.444169 0.552760 1\n S S23 1 0.396239 0.444169 0.669325 1\n S S24 1 0.896239 0.444169 0.419325 1\n S S25 1 0.008827 0.327747 0.602548 1\n S S26 1 0.508827 0.327747 0.352548 1\n S S27 1 0.663426 0.327747 0.311325 1\n S S28 1 0.163426 0.327747 0.561325 1\n S S29 1 0.991173 0.672253 0.397452 1\n S S30 1 0.491173 0.672253 0.647452 1\n S S31 1 0.336574 0.672253 0.688674 1\n S S32 1 0.836574 0.672253 0.438674 1\n S S33 1 0.470275 0.201835 0.696055 1\n S S34 1 0.970275 0.201835 0.446055 1\n S S35 1 0.327890 0.201835 0.654863 1\n S S36 1 0.827890 0.201835 0.404863 1\n S S37 1 0.529725 0.798165 0.303945 1\n S S38 1 0.029725 0.798165 0.553945 1\n S S39 1 0.672110 0.798165 0.345137 1\n S S40 1 0.172110 0.798165 0.595137 1\n S S41 1 0.126188 0.974083 0.427048 1\n S S42 1 0.626188 0.974083 0.677048 1\n S S43 1 0.899729 0.974083 0.309993 1\n S S44 1 0.399729 0.974083 0.559993 1\n S S45 1 0.873812 0.025917 0.572952 1\n S S46 1 0.373812 0.025917 0.322952 1\n S S47 1 0.100271 0.025917 0.690006 1\n S S48 1 0.600271 0.025917 0.440006 1\n S S49 1 0.475577 0.107332 0.722922 1\n S S50 1 0.975577 0.107332 0.472922 1\n S S51 1 0.417091 0.107332 0.580744 1\n S S52 1 0.917091 0.107332 0.330744 1\n S S53 1 0.524423 0.892668 0.277078 1\n S S54 1 0.024423 0.892668 0.527078 1\n S S55 1 0.582909 0.892668 0.419256 1\n S S56 1 0.082909 0.892668 0.669256 1\n S S57 1 0.048322 0.879594 0.378074 1\n S S58 1 0.548322 0.879594 0.628074 1\n S S59 1 0.072084 0.879594 0.311723 1\n S S60 1 0.572084 0.879594 0.561723 1\n S S61 1 0.951678 0.120406 0.621926 1\n S S62 1 0.451678 0.120406 0.371926 1\n S S63 1 0.927916 0.120406 0.688277 1\n S S64 1 0.427916 0.120406 0.438277 1\n", "surface_energy": 0.007099790960098793, "surface_energy_EV_PER_ANG2": 0.0004431341175094207, "tasks": { "OUC": 2479, "slab": 2617 } }, { "area_fraction": 0.13384700488413098, "initial_structure": "# generated using pymatgen\ndata_S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.24805400\n_cell_length_b 10.89684750\n_cell_length_c 27.28412200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 122.99880562\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural S\n_chemical_formula_sum S16\n_cell_volume 2305.99570648\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S1 1 0.082385 0.862385 0.725917 1\n S S2 1 0.917615 0.637615 0.725917 1\n S S3 1 0.917615 0.137615 0.524083 1\n S S4 1 0.082385 0.362385 0.524083 1\n S S5 1 0.234109 0.980284 0.612041 1\n S S6 1 0.765891 0.519716 0.612041 1\n S S7 1 0.765891 0.019716 0.637959 1\n S S8 1 0.234109 0.480284 0.637959 1\n S S9 1 0.284357 0.921421 0.678666 1\n S S10 1 0.715643 0.578579 0.678666 1\n S S11 1 0.715643 0.078579 0.571334 1\n S S12 1 0.284357 0.421421 0.571334 1\n S S13 1 0.132701 0.804470 0.564797 1\n S S14 1 0.867299 0.695530 0.564797 1\n S S15 1 0.867299 0.195530 0.685203 1\n S S16 1 0.132701 0.304470 0.685203 1\n", "is_reconstructed": false, "miller_index": [ 0, 1, 0 ], "structure": "# generated using pymatgen\ndata_S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.24805400\n_cell_length_b 10.89684750\n_cell_length_c 27.28412200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 122.99880562\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural S\n_chemical_formula_sum S16\n_cell_volume 2305.99570648\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S1 1 0.082401 0.862283 0.725937 1\n S S2 1 0.917599 0.637717 0.725937 1\n S S3 1 0.917599 0.137717 0.524063 1\n S S4 1 0.082401 0.362283 0.524063 1\n S S5 1 0.234157 0.980158 0.612042 1\n S S6 1 0.765843 0.519842 0.612042 1\n S S7 1 0.765843 0.019842 0.637958 1\n S S8 1 0.234157 0.480158 0.637958 1\n S S9 1 0.284485 0.921572 0.678689 1\n S S10 1 0.715515 0.578428 0.678689 1\n S S11 1 0.715515 0.078428 0.571311 1\n S S12 1 0.284485 0.421572 0.571311 1\n S S13 1 0.132640 0.804467 0.564772 1\n S S14 1 0.867360 0.695533 0.564772 1\n S S15 1 0.867360 0.195533 0.685228 1\n S S16 1 0.132640 0.304467 0.685228 1\n", "surface_energy": 0.007233829917970184, "surface_energy_EV_PER_ANG2": 0.0004515001716146805, "tasks": { "OUC": 2060, "slab": 2123 } }, { "area_fraction": 0.47230724013251946, "initial_structure": "# generated using pymatgen\ndata_S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 15.53419361\n_cell_length_b 16.48127131\n_cell_length_c 31.08269034\n_cell_angle_alpha 88.97223277\n_cell_angle_beta 78.26269259\n_cell_angle_gamma 63.01586015\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural S\n_chemical_formula_sum S128\n_cell_volume 6917.98698636\n_cell_formula_units_Z 128\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S1 1 0.883013 0.375799 0.725389 1\n S S2 1 0.549680 0.209132 0.558722 1\n S S3 1 0.683380 0.208218 0.557808 1\n S S4 1 0.016713 0.374885 0.724475 1\n S S5 1 0.616987 0.124201 0.774611 1\n S S6 1 0.283654 0.957534 0.607944 1\n S S7 1 0.149953 0.958449 0.608859 1\n S S8 1 0.483287 0.125115 0.775525 1\n S S9 1 0.900852 0.168415 0.745677 1\n S S10 1 0.567519 0.001748 0.579010 1\n S S11 1 0.817323 0.036149 0.613411 1\n S S12 1 0.150657 0.202815 0.780077 1\n S S13 1 0.599148 0.331585 0.754323 1\n S S14 1 0.265814 0.164919 0.587657 1\n S S15 1 0.016010 0.130518 0.553256 1\n S S16 1 0.349344 0.297184 0.719922 1\n S S17 1 0.908717 0.252634 0.696802 1\n S S18 1 0.575383 0.085968 0.530136 1\n S S19 1 0.720730 0.173752 0.617920 1\n S S20 1 0.054063 0.340419 0.784587 1\n S S21 1 0.591283 0.247366 0.803198 1\n S S22 1 0.257950 0.080699 0.636531 1\n S S23 1 0.112604 0.992914 0.548746 1\n S S24 1 0.445937 0.159581 0.715413 1\n S S25 1 0.041962 0.080690 0.752942 1\n S S26 1 0.708628 0.914024 0.586276 1\n S S27 1 0.739540 0.965557 0.637809 1\n S S28 1 0.072874 0.132223 0.804475 1\n S S29 1 0.458038 0.419310 0.747058 1\n S S30 1 0.124705 0.252643 0.580391 1\n S S31 1 0.093793 0.201110 0.528858 1\n S S32 1 0.427126 0.367777 0.695525 1\n S S33 1 0.034465 0.775259 0.573425 1\n S S34 1 0.367798 0.941926 0.740092 1\n S S35 1 0.164312 0.727797 0.525963 1\n S S36 1 0.497645 0.894464 0.692630 1\n S S37 1 0.798869 0.391407 0.593241 1\n S S38 1 0.132202 0.558074 0.759908 1\n S S39 1 0.669022 0.438869 0.640703 1\n S S40 1 0.002355 0.605536 0.807370 1\n S S41 1 0.353841 0.766145 0.792063 1\n S S42 1 0.020508 0.599478 0.625396 1\n S S43 1 0.663436 0.690659 0.716577 1\n S S44 1 0.330103 0.523992 0.549910 1\n S S45 1 0.146159 0.733855 0.707937 1\n S S46 1 0.812825 0.567189 0.541271 1\n S S47 1 0.836564 0.809341 0.783423 1\n S S48 1 0.503230 0.642675 0.616757 1\n S S49 1 0.978964 0.682524 0.575192 1\n S S50 1 0.312297 0.849191 0.741859 1\n S S51 1 0.282815 0.663029 0.555697 1\n S S52 1 0.616148 0.829696 0.722364 1\n S S53 1 0.854370 0.484142 0.591474 1\n S S54 1 0.187703 0.650809 0.758141 1\n S S55 1 0.550518 0.503638 0.610970 1\n S S56 1 0.883852 0.670304 0.777636 1\n S S57 1 0.477745 0.645701 0.766107 1\n S S58 1 0.144411 0.479035 0.599441 1\n S S59 1 0.602526 0.653622 0.774028 1\n S S60 1 0.269193 0.486955 0.607361 1\n S S61 1 0.022255 0.854299 0.733893 1\n S S62 1 0.688922 0.687632 0.567226 1\n S S63 1 0.897474 0.846378 0.725972 1\n S S64 1 0.564141 0.679711 0.559305 1\n S S65 1 0.216346 0.042466 0.392056 1\n S S66 1 0.883013 0.875799 0.225389 1\n S S67 1 0.016713 0.874885 0.224475 1\n S S68 1 0.350047 0.041551 0.391141 1\n S S69 1 0.950320 0.790868 0.441278 1\n S S70 1 0.616987 0.624201 0.274611 1\n S S71 1 0.483287 0.625115 0.275525 1\n S S72 1 0.816620 0.791782 0.442192 1\n S S73 1 0.234186 0.835081 0.412343 1\n S S74 1 0.900852 0.668415 0.245677 1\n S S75 1 0.150657 0.702815 0.280077 1\n S S76 1 0.483990 0.869482 0.446744 1\n S S77 1 0.932481 0.998252 0.420990 1\n S S78 1 0.599148 0.831585 0.254323 1\n S S79 1 0.349343 0.797185 0.219923 1\n S S80 1 0.682677 0.963851 0.386589 1\n S S81 1 0.242050 0.919301 0.363469 1\n S S82 1 0.908717 0.752634 0.196802 1\n S S83 1 0.054063 0.840419 0.284587 1\n S S84 1 0.387396 0.007086 0.451254 1\n S S85 1 0.924617 0.914032 0.469864 1\n S S86 1 0.591283 0.747366 0.303198 1\n S S87 1 0.445937 0.659581 0.215413 1\n S S88 1 0.779270 0.826248 0.382080 1\n S S89 1 0.375295 0.747357 0.419609 1\n S S90 1 0.041962 0.580690 0.252942 1\n S S91 1 0.072874 0.632223 0.304475 1\n S S92 1 0.406207 0.798890 0.471142 1\n S S93 1 0.791372 0.085976 0.413724 1\n S S94 1 0.458038 0.919310 0.247058 1\n S S95 1 0.427126 0.867777 0.195525 1\n S S96 1 0.760460 0.034443 0.362191 1\n S S97 1 0.367798 0.441926 0.240092 1\n S S98 1 0.701131 0.608593 0.406759 1\n S S99 1 0.497645 0.394464 0.192630 1\n S S100 1 0.830978 0.561131 0.359297 1\n S S101 1 0.132202 0.058074 0.259908 1\n S S102 1 0.465535 0.224741 0.426575 1\n S S103 1 0.002355 0.105536 0.307370 1\n S S104 1 0.335688 0.272203 0.474037 1\n S S105 1 0.687175 0.432811 0.458729 1\n S S106 1 0.353841 0.266145 0.292063 1\n S S107 1 0.996770 0.357325 0.383243 1\n S S108 1 0.663436 0.190659 0.216577 1\n S S109 1 0.479492 0.400522 0.374604 1\n S S110 1 0.146159 0.233855 0.207937 1\n S S111 1 0.169897 0.476008 0.450090 1\n S S112 1 0.836564 0.309341 0.283423 1\n S S113 1 0.312297 0.349191 0.241859 1\n S S114 1 0.645630 0.515858 0.408526 1\n S S115 1 0.616148 0.329696 0.222364 1\n S S116 1 0.949482 0.496362 0.389030 1\n S S117 1 0.187703 0.150809 0.258141 1\n S S118 1 0.521036 0.317476 0.424808 1\n S S119 1 0.883852 0.170304 0.277636 1\n S S120 1 0.217185 0.336971 0.444303 1\n S S121 1 0.811078 0.312368 0.432774 1\n S S122 1 0.477745 0.145701 0.266107 1\n S S123 1 0.935859 0.320289 0.440695 1\n S S124 1 0.602526 0.153622 0.274028 1\n S S125 1 0.355589 0.520965 0.400559 1\n S S126 1 0.022255 0.354299 0.233893 1\n S S127 1 0.230807 0.513045 0.392639 1\n S S128 1 0.897474 0.346378 0.225972 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2 ], "structure": "# generated using pymatgen\ndata_S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 15.53419361\n_cell_length_b 16.48127131\n_cell_length_c 31.08269034\n_cell_angle_alpha 88.97223277\n_cell_angle_beta 78.26269259\n_cell_angle_gamma 63.01586015\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural S\n_chemical_formula_sum S128\n_cell_volume 6917.98698636\n_cell_formula_units_Z 128\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S1 1 0.883013 0.375799 0.725389 1\n S S2 1 0.549680 0.209132 0.558722 1\n S S3 1 0.683380 0.208218 0.557808 1\n S S4 1 0.016713 0.374885 0.724475 1\n S S5 1 0.616987 0.124201 0.774611 1\n S S6 1 0.283654 0.957534 0.607944 1\n S S7 1 0.149953 0.958449 0.608859 1\n S S8 1 0.483287 0.125115 0.775525 1\n S S9 1 0.900852 0.168415 0.745677 1\n S S10 1 0.567519 0.001748 0.579010 1\n S S11 1 0.817323 0.036149 0.613411 1\n S S12 1 0.150657 0.202815 0.780077 1\n S S13 1 0.599148 0.331585 0.754323 1\n S S14 1 0.265814 0.164919 0.587657 1\n S S15 1 0.016010 0.130518 0.553256 1\n S S16 1 0.349344 0.297184 0.719922 1\n S S17 1 0.908717 0.252634 0.696802 1\n S S18 1 0.575383 0.085968 0.530136 1\n S S19 1 0.720730 0.173752 0.617920 1\n S S20 1 0.054063 0.340419 0.784587 1\n S S21 1 0.591283 0.247366 0.803198 1\n S S22 1 0.257950 0.080699 0.636531 1\n S S23 1 0.112604 0.992914 0.548746 1\n S S24 1 0.445937 0.159581 0.715413 1\n S S25 1 0.041962 0.080690 0.752942 1\n S S26 1 0.708628 0.914024 0.586276 1\n S S27 1 0.739540 0.965557 0.637809 1\n S S28 1 0.072874 0.132223 0.804475 1\n S S29 1 0.458038 0.419310 0.747058 1\n S S30 1 0.124705 0.252643 0.580391 1\n S S31 1 0.093793 0.201110 0.528858 1\n S S32 1 0.427126 0.367777 0.695525 1\n S S33 1 0.034465 0.775259 0.573425 1\n S S34 1 0.367798 0.941926 0.740092 1\n S S35 1 0.164312 0.727797 0.525963 1\n S S36 1 0.497645 0.894464 0.692630 1\n S S37 1 0.798869 0.391407 0.593241 1\n S S38 1 0.132202 0.558074 0.759908 1\n S S39 1 0.669022 0.438869 0.640703 1\n S S40 1 0.002355 0.605536 0.807370 1\n S S41 1 0.353841 0.766145 0.792063 1\n S S42 1 0.020508 0.599478 0.625396 1\n S S43 1 0.663436 0.690659 0.716577 1\n S S44 1 0.330103 0.523992 0.549910 1\n S S45 1 0.146159 0.733855 0.707937 1\n S S46 1 0.812825 0.567189 0.541271 1\n S S47 1 0.836564 0.809341 0.783423 1\n S S48 1 0.503230 0.642675 0.616757 1\n S S49 1 0.978964 0.682524 0.575192 1\n S S50 1 0.312297 0.849191 0.741859 1\n S S51 1 0.282815 0.663029 0.555697 1\n S S52 1 0.616148 0.829696 0.722364 1\n S S53 1 0.854370 0.484142 0.591474 1\n S S54 1 0.187703 0.650809 0.758141 1\n S S55 1 0.550518 0.503638 0.610970 1\n S S56 1 0.883852 0.670304 0.777636 1\n S S57 1 0.477745 0.645701 0.766107 1\n S S58 1 0.144411 0.479035 0.599441 1\n S S59 1 0.602526 0.653622 0.774028 1\n S S60 1 0.269193 0.486955 0.607361 1\n S S61 1 0.022255 0.854299 0.733893 1\n S S62 1 0.688922 0.687632 0.567226 1\n S S63 1 0.897474 0.846378 0.725972 1\n S S64 1 0.564141 0.679711 0.559305 1\n S S65 1 0.216346 0.042466 0.392056 1\n S S66 1 0.883013 0.875799 0.225389 1\n S S67 1 0.016713 0.874885 0.224475 1\n S S68 1 0.350047 0.041551 0.391141 1\n S S69 1 0.950320 0.790868 0.441278 1\n S S70 1 0.616987 0.624201 0.274611 1\n S S71 1 0.483287 0.625115 0.275525 1\n S S72 1 0.816620 0.791782 0.442192 1\n S S73 1 0.234186 0.835081 0.412343 1\n S S74 1 0.900852 0.668415 0.245677 1\n S S75 1 0.150657 0.702815 0.280077 1\n S S76 1 0.483990 0.869482 0.446744 1\n S S77 1 0.932481 0.998252 0.420990 1\n S S78 1 0.599148 0.831585 0.254323 1\n S S79 1 0.349343 0.797185 0.219923 1\n S S80 1 0.682677 0.963851 0.386589 1\n S S81 1 0.242050 0.919301 0.363469 1\n S S82 1 0.908717 0.752634 0.196802 1\n S S83 1 0.054063 0.840419 0.284587 1\n S S84 1 0.387396 0.007086 0.451254 1\n S S85 1 0.924617 0.914032 0.469864 1\n S S86 1 0.591283 0.747366 0.303198 1\n S S87 1 0.445937 0.659581 0.215413 1\n S S88 1 0.779270 0.826248 0.382080 1\n S S89 1 0.375295 0.747357 0.419609 1\n S S90 1 0.041962 0.580690 0.252942 1\n S S91 1 0.072874 0.632223 0.304475 1\n S S92 1 0.406207 0.798890 0.471142 1\n S S93 1 0.791372 0.085976 0.413724 1\n S S94 1 0.458038 0.919310 0.247058 1\n S S95 1 0.427126 0.867777 0.195525 1\n S S96 1 0.760460 0.034443 0.362191 1\n S S97 1 0.367798 0.441926 0.240092 1\n S S98 1 0.701131 0.608593 0.406759 1\n S S99 1 0.497645 0.394464 0.192630 1\n S S100 1 0.830978 0.561131 0.359297 1\n S S101 1 0.132202 0.058074 0.259908 1\n S S102 1 0.465535 0.224741 0.426575 1\n S S103 1 0.002355 0.105536 0.307370 1\n S S104 1 0.335688 0.272203 0.474037 1\n S S105 1 0.687175 0.432811 0.458729 1\n S S106 1 0.353841 0.266145 0.292063 1\n S S107 1 0.996770 0.357325 0.383243 1\n S S108 1 0.663436 0.190659 0.216577 1\n S S109 1 0.479492 0.400522 0.374604 1\n S S110 1 0.146159 0.233855 0.207937 1\n S S111 1 0.169897 0.476008 0.450090 1\n S S112 1 0.836564 0.309341 0.283423 1\n S S113 1 0.312297 0.349191 0.241859 1\n S S114 1 0.645630 0.515858 0.408526 1\n S S115 1 0.616148 0.329696 0.222364 1\n S S116 1 0.949482 0.496362 0.389030 1\n S S117 1 0.187703 0.150809 0.258141 1\n S S118 1 0.521036 0.317476 0.424808 1\n S S119 1 0.883852 0.170304 0.277636 1\n S S120 1 0.217185 0.336971 0.444303 1\n S S121 1 0.811078 0.312368 0.432774 1\n S S122 1 0.477745 0.145701 0.266107 1\n S S123 1 0.935859 0.320289 0.440695 1\n S S124 1 0.602526 0.153622 0.274028 1\n S S125 1 0.355589 0.520965 0.400559 1\n S S126 1 0.022255 0.354299 0.233893 1\n S S127 1 0.230807 0.513045 0.392639 1\n S S128 1 0.897474 0.346378 0.225972 1\n", "surface_energy": 0.005769535803730925, "surface_energy_EV_PER_ANG2": 0.0003601061173764098, "tasks": { "OUC": 2640, "slab": 2641 } } ], "weighted_surface_energy": 0.006489442531571509, "weighted_surface_energy_EV_PER_ANG2": 0.00040503916319756353 }, { "e_above_hull": 0, "material_id": "mp-570481", "polymorph": 0, "pretty_formula": "Se", "shape_factor": 7.6692175193334355, "spacegroup": { "number": 14, "symbol": "P2_1/c" }, "surface_anisotropy": 0.7323236323579799, "surfaces": [ { "area_fraction": 0.6747012431196729, "initial_structure": "# generated using pymatgen\ndata_Se\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 14.98338700\n_cell_length_b 15.62674444\n_cell_length_c 20.86135869\n_cell_angle_alpha 92.57850294\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Se\n_chemical_formula_sum Se28\n_cell_volume 4879.5655831\n_cell_formula_units_Z 28\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Se Se1 1 0.231938 0.813306 0.705861 1\n Se Se2 1 0.990007 0.586655 0.717189 1\n Se Se3 1 0.345265 0.971759 0.592017 1\n Se Se4 1 0.644295 0.683309 0.664320 1\n Se Se5 1 0.779189 0.513024 0.593803 1\n Se Se6 1 0.668175 0.408599 0.570397 1\n Se Se7 1 0.355705 0.316691 0.616930 1\n Se Se8 1 0.523229 0.143783 0.567682 1\n Se Se9 1 0.694611 0.294879 0.638660 1\n Se Se10 1 0.921249 0.191840 0.602787 1\n Se Se11 1 0.220811 0.486976 0.687447 1\n Se Se12 1 0.476771 0.856217 0.713568 1\n Se Se13 1 0.009993 0.413345 0.564061 1\n Se Se14 1 0.078751 0.808160 0.678463 1\n Se Se15 1 0.177586 0.146570 0.641603 1\n Se Se16 1 0.789510 0.728866 0.695931 1\n Se Se17 1 0.545902 0.729663 0.747578 1\n Se Se18 1 0.993673 0.270236 0.523523 1\n Se Se19 1 0.797204 0.971670 0.711825 1\n Se Se20 1 0.654735 0.028241 0.689233 1\n Se Se21 1 0.331825 0.591401 0.710853 1\n Se Se22 1 0.210490 0.271134 0.585319 1\n Se Se23 1 0.305389 0.705121 0.642590 1\n Se Se24 1 0.202796 0.028330 0.569425 1\n Se Se25 1 0.006327 0.729764 0.757727 1\n Se Se26 1 0.454098 0.270337 0.533672 1\n Se Se27 1 0.822414 0.853430 0.639647 1\n Se Se28 1 0.768062 0.186694 0.575389 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Se\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 14.98338700\n_cell_length_b 15.62674444\n_cell_length_c 20.86135869\n_cell_angle_alpha 92.57850294\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Se\n_chemical_formula_sum Se28\n_cell_volume 4879.5655831\n_cell_formula_units_Z 28\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Se Se1 1 0.238844 0.826372 0.693591 1\n Se Se2 1 0.031158 0.572001 0.704970 1\n Se Se3 1 0.374766 0.006207 0.594277 1\n Se Se4 1 0.645579 0.684606 0.664137 1\n Se Se5 1 0.818042 0.493244 0.599002 1\n Se Se6 1 0.714609 0.397707 0.559338 1\n Se Se7 1 0.354421 0.315394 0.617113 1\n Se Se8 1 0.491961 0.118672 0.577494 1\n Se Se9 1 0.693532 0.293020 0.639572 1\n Se Se10 1 0.915993 0.194590 0.598916 1\n Se Se11 1 0.181958 0.506756 0.682248 1\n Se Se12 1 0.508039 0.881328 0.703756 1\n Se Se13 1 0.968842 0.427999 0.576280 1\n Se Se14 1 0.084007 0.805410 0.682334 1\n Se Se15 1 0.178936 0.149635 0.640829 1\n Se Se16 1 0.796961 0.715164 0.682132 1\n Se Se17 1 0.578095 0.770234 0.750264 1\n Se Se18 1 0.945105 0.300105 0.520768 1\n Se Se19 1 0.756942 0.942094 0.724508 1\n Se Se20 1 0.625234 0.993793 0.686973 1\n Se Se21 1 0.285391 0.602294 0.721912 1\n Se Se22 1 0.203039 0.284836 0.599118 1\n Se Se23 1 0.306468 0.706980 0.641678 1\n Se Se24 1 0.243058 0.057906 0.556742 1\n Se Se25 1 0.054895 0.699895 0.760482 1\n Se Se26 1 0.421905 0.229766 0.530986 1\n Se Se27 1 0.821064 0.850365 0.640421 1\n Se Se28 1 0.761156 0.173628 0.587659 1\n", "surface_energy": 0.04992392520878639, "surface_energy_EV_PER_ANG2": 0.0031160064661529185, "tasks": { "OUC": 2553, "slab": 2646 } }, { "area_fraction": 0.1524907577306044, "initial_structure": "# generated using pymatgen\ndata_Se\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.44434276\n_cell_length_b 15.60084939\n_cell_length_c 44.91027700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 92.44713457\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Se\n_chemical_formula_sum Se128\n_cell_volume 7311.03487425\n_cell_formula_units_Z 128\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Se Se1 1 0.638745 0.588650 0.185304 1\n Se Se2 1 0.407084 0.218400 0.176542 1\n Se Se3 1 0.862744 0.185421 0.385978 1\n Se Se4 1 0.349408 0.054628 0.234731 1\n Se Se5 1 0.852331 0.415514 0.465805 1\n Se Se6 1 0.598502 0.483140 0.222166 1\n Se Se7 1 0.099018 0.034563 0.352555 1\n Se Se8 1 0.936478 0.315732 0.249932 1\n Se Se9 1 0.073011 0.465666 0.203401 1\n Se Se10 1 0.176575 0.584729 0.220341 1\n Se Se11 1 0.350800 0.061666 0.183343 1\n Se Se12 1 0.715158 0.730162 0.448195 1\n Se Se13 1 0.630905 0.811042 0.219532 1\n Se Se14 1 0.549296 0.681313 0.415654 1\n Se Se15 1 0.048658 0.688626 0.343247 1\n Se Se16 1 0.159844 0.869125 0.290691 1\n Se Se17 1 0.752185 0.503616 0.260603 1\n Se Se18 1 0.762311 0.497351 0.427372 1\n Se Se19 1 0.040742 0.701819 0.208743 1\n Se Se20 1 0.426429 0.194026 0.323730 1\n Se Se21 1 0.254376 0.984074 0.318971 1\n Se Se22 1 0.076099 0.808540 0.489689 1\n Se Se23 1 0.596420 0.028008 0.410764 1\n Se Se24 1 0.735912 0.726748 0.294732 1\n Se Se25 1 0.914620 0.512034 0.388385 1\n Se Se26 1 0.575885 0.804199 0.270503 1\n Se Se27 1 0.498987 0.290086 0.400079 1\n Se Se28 1 0.348305 0.417076 0.295246 1\n Se Se29 1 0.749691 0.017340 0.280310 1\n Se Se30 1 0.658383 0.582766 0.299249 1\n Se Se31 1 0.355736 0.144054 0.455843 1\n Se Se32 1 0.609887 0.726161 0.366970 1\n Se Se33 1 0.532932 0.146886 0.246041 1\n Se Se34 1 0.841189 0.138778 0.305654 1\n Se Se35 1 0.414690 0.510715 0.372837 1\n Se Se36 1 0.149952 0.584259 0.461235 1\n Se Se37 1 0.921611 0.191276 0.436884 1\n Se Se38 1 0.505601 0.704424 0.194305 1\n Se Se39 1 0.990189 0.851965 0.404710 1\n Se Se40 1 0.880882 0.272667 0.200984 1\n Se Se41 1 0.368720 0.185820 0.374796 1\n Se Se42 1 0.639855 0.968779 0.363517 1\n Se Se43 1 0.768730 0.263933 0.282132 1\n Se Se44 1 0.745363 0.975985 0.445557 1\n Se Se45 1 0.232245 0.727412 0.465624 1\n Se Se46 1 0.852367 0.030988 0.198008 1\n Se Se47 1 0.901537 0.971125 0.244732 1\n Se Se48 1 0.259922 0.496835 0.334430 1\n Se Se49 1 0.645717 0.857392 0.470797 1\n Se Se50 1 0.861675 0.407380 0.351759 1\n Se Se51 1 0.285776 0.270563 0.478864 1\n Se Se52 1 0.269045 0.273462 0.299475 1\n Se Se53 1 0.107007 0.729749 0.392574 1\n Se Se54 1 0.992397 0.290267 0.360513 1\n Se Se55 1 0.366761 0.405950 0.409810 1\n Se Se56 1 0.134239 0.971977 0.399729 1\n Se Se57 1 0.767056 0.273054 0.461046 1\n Se Se58 1 0.217966 0.736917 0.311718 1\n Se Se59 1 0.415046 0.262451 0.225536 1\n Se Se60 1 0.239677 0.504495 0.500243 1\n Se Se61 1 0.495077 0.850200 0.355911 1\n Se Se62 1 0.256234 0.024667 0.480726 1\n Se Se63 1 0.995921 0.149243 0.190129 1\n Se Se64 1 0.150331 0.826626 0.215752 1\n Se Se65 1 0.635310 0.593272 0.518486 1\n Se Se66 1 0.451329 0.317646 0.511792 1\n Se Se67 1 0.865392 0.184965 0.719880 1\n Se Se68 1 0.356567 0.030038 0.563013 1\n Se Se69 1 0.856840 0.416294 0.800129 1\n Se Se70 1 0.584923 0.488343 0.555223 1\n Se Se71 1 0.096068 0.030115 0.680629 1\n Se Se72 1 0.948996 0.318204 0.582195 1\n Se Se73 1 0.085769 0.489808 0.538919 1\n Se Se74 1 0.135348 0.594785 0.575649 1\n Se Se75 1 0.404028 0.972537 0.515680 1\n Se Se76 1 0.708963 0.734094 0.782823 1\n Se Se77 1 0.633174 0.814904 0.552686 1\n Se Se78 1 0.545043 0.684402 0.749836 1\n Se Se79 1 0.052905 0.681868 0.678630 1\n Se Se80 1 0.145146 0.855593 0.622289 1\n Se Se81 1 0.737311 0.502532 0.594204 1\n Se Se82 1 0.760956 0.494740 0.761679 1\n Se Se83 1 0.003573 0.710914 0.566107 1\n Se Se84 1 0.428285 0.192475 0.655864 1\n Se Se85 1 0.244402 0.977078 0.646046 1\n Se Se86 1 0.098455 0.826383 0.810827 1\n Se Se87 1 0.598649 0.029460 0.742342 1\n Se Se88 1 0.733786 0.726260 0.627660 1\n Se Se89 1 0.912300 0.510529 0.722477 1\n Se Se90 1 0.578603 0.808544 0.603827 1\n Se Se91 1 0.504779 0.288157 0.733019 1\n Se Se92 1 0.345578 0.416326 0.629073 1\n Se Se93 1 0.754160 0.023692 0.612150 1\n Se Se94 1 0.647452 0.584333 0.632665 1\n Se Se95 1 0.347757 0.154506 0.802603 1\n Se Se96 1 0.610161 0.724961 0.701056 1\n Se Se97 1 0.501157 0.148118 0.571553 1\n Se Se98 1 0.852351 0.142763 0.637443 1\n Se Se99 1 0.410901 0.508849 0.707244 1\n Se Se100 1 0.128539 0.583996 0.820468 1\n Se Se101 1 0.934733 0.193806 0.770096 1\n Se Se102 1 0.503254 0.709401 0.527720 1\n Se Se103 1 0.995883 0.855317 0.736169 1\n Se Se104 1 0.889387 0.273429 0.533440 1\n Se Se105 1 0.380103 0.182010 0.707275 1\n Se Se106 1 0.647352 0.967668 0.695811 1\n Se Se107 1 0.782675 0.269641 0.614618 1\n Se Se108 1 0.742353 0.979433 0.778664 1\n Se Se109 1 0.239790 0.724106 0.817504 1\n Se Se110 1 0.859261 0.030850 0.530001 1\n Se Se111 1 0.903359 0.972287 0.577324 1\n Se Se112 1 0.257281 0.494830 0.668619 1\n Se Se113 1 0.640552 0.862672 0.804073 1\n Se Se114 1 0.861507 0.406538 0.685542 1\n Se Se115 1 0.223219 0.269267 0.803820 1\n Se Se116 1 0.266249 0.272415 0.633607 1\n Se Se117 1 0.107547 0.728942 0.727055 1\n Se Se118 1 0.993403 0.289912 0.694099 1\n Se Se119 1 0.363452 0.399477 0.743067 1\n Se Se120 1 0.142064 0.972843 0.728079 1\n Se Se121 1 0.783221 0.271467 0.796960 1\n Se Se122 1 0.218266 0.730769 0.645898 1\n Se Se123 1 0.388748 0.272950 0.560406 1\n Se Se124 1 0.272977 0.487025 0.808735 1\n Se Se125 1 0.500925 0.849942 0.688413 1\n Se Se126 1 0.250206 0.024005 0.809292 1\n Se Se127 1 0.003751 0.149349 0.522275 1\n Se Se128 1 0.133289 0.815648 0.540639 1\n", "is_reconstructed": false, "miller_index": [ 0, 1, 0 ], "structure": "# generated using pymatgen\ndata_Se\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.44434276\n_cell_length_b 15.60084939\n_cell_length_c 44.91027700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 92.44713457\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Se\n_chemical_formula_sum Se128\n_cell_volume 7311.03487425\n_cell_formula_units_Z 128\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Se Se1 1 0.643549 0.589200 0.185615 1\n Se Se2 1 0.383128 0.211832 0.176219 1\n Se Se3 1 0.859898 0.185434 0.386379 1\n Se Se4 1 0.355366 0.042267 0.232891 1\n Se Se5 1 0.855059 0.419846 0.464904 1\n Se Se6 1 0.595750 0.485044 0.222546 1\n Se Se7 1 0.098820 0.034132 0.351982 1\n Se Se8 1 0.943414 0.320074 0.247975 1\n Se Se9 1 0.070202 0.458923 0.202895 1\n Se Se10 1 0.175080 0.577601 0.220066 1\n Se Se11 1 0.358442 0.052567 0.181667 1\n Se Se12 1 0.715866 0.731029 0.448197 1\n Se Se13 1 0.629867 0.812766 0.218123 1\n Se Se14 1 0.549465 0.683498 0.415624 1\n Se Se15 1 0.042488 0.689012 0.343426 1\n Se Se16 1 0.155622 0.866508 0.290332 1\n Se Se17 1 0.744872 0.504161 0.261866 1\n Se Se18 1 0.763175 0.500067 0.426268 1\n Se Se19 1 0.048381 0.699616 0.208299 1\n Se Se20 1 0.427579 0.198825 0.323761 1\n Se Se21 1 0.251723 0.982174 0.318225 1\n Se Se22 1 0.075469 0.808550 0.489757 1\n Se Se23 1 0.595862 0.028645 0.411208 1\n Se Se24 1 0.731409 0.729853 0.293703 1\n Se Se25 1 0.913092 0.512221 0.386672 1\n Se Se26 1 0.572815 0.807073 0.268960 1\n Se Se27 1 0.499973 0.295321 0.400346 1\n Se Se28 1 0.356940 0.425257 0.296469 1\n Se Se29 1 0.757357 0.019994 0.280388 1\n Se Se30 1 0.650620 0.586907 0.299521 1\n Se Se31 1 0.354465 0.144352 0.455917 1\n Se Se32 1 0.610496 0.728153 0.366896 1\n Se Se33 1 0.522136 0.147235 0.245648 1\n Se Se34 1 0.855879 0.141276 0.304548 1\n Se Se35 1 0.414138 0.517060 0.374657 1\n Se Se36 1 0.145754 0.583518 0.461468 1\n Se Se37 1 0.917017 0.192776 0.437373 1\n Se Se38 1 0.508157 0.704755 0.192780 1\n Se Se39 1 0.989619 0.853312 0.404947 1\n Se Se40 1 0.887011 0.269647 0.199751 1\n Se Se41 1 0.370554 0.190827 0.374774 1\n Se Se42 1 0.641177 0.970641 0.363869 1\n Se Se43 1 0.781084 0.266243 0.281478 1\n Se Se44 1 0.744475 0.977066 0.446150 1\n Se Se45 1 0.229717 0.726425 0.465500 1\n Se Se46 1 0.861444 0.027005 0.198654 1\n Se Se47 1 0.907759 0.968466 0.245748 1\n Se Se48 1 0.263122 0.503107 0.335348 1\n Se Se49 1 0.645808 0.857639 0.471139 1\n Se Se50 1 0.860995 0.405117 0.350855 1\n Se Se51 1 0.284276 0.270606 0.479007 1\n Se Se52 1 0.274105 0.282110 0.299685 1\n Se Se53 1 0.102182 0.729314 0.392731 1\n Se Se54 1 0.991941 0.288928 0.360957 1\n Se Se55 1 0.365820 0.409621 0.410655 1\n Se Se56 1 0.135824 0.971965 0.399130 1\n Se Se57 1 0.766031 0.277981 0.461393 1\n Se Se58 1 0.213144 0.734339 0.311873 1\n Se Se59 1 0.380988 0.251183 0.225789 1\n Se Se60 1 0.237996 0.504112 0.500237 1\n Se Se61 1 0.496402 0.852449 0.355907 1\n Se Se62 1 0.255630 0.024592 0.480704 1\n Se Se63 1 0.003488 0.146137 0.190235 1\n Se Se64 1 0.169490 0.816365 0.220574 1\n Se Se65 1 0.635015 0.593656 0.517901 1\n Se Se66 1 0.450403 0.318042 0.511697 1\n Se Se67 1 0.859183 0.184974 0.718588 1\n Se Se68 1 0.357185 0.030161 0.562958 1\n Se Se69 1 0.861148 0.413443 0.799572 1\n Se Se70 1 0.585210 0.487665 0.554308 1\n Se Se71 1 0.097332 0.028945 0.681376 1\n Se Se72 1 0.952609 0.316697 0.582399 1\n Se Se73 1 0.086159 0.489348 0.539321 1\n Se Se74 1 0.135943 0.594969 0.575829 1\n Se Se75 1 0.403652 0.972482 0.515613 1\n Se Se76 1 0.709762 0.734393 0.783270 1\n Se Se77 1 0.633359 0.814127 0.552933 1\n Se Se78 1 0.546653 0.684447 0.750137 1\n Se Se79 1 0.050094 0.684156 0.679231 1\n Se Se80 1 0.147072 0.855569 0.622572 1\n Se Se81 1 0.738206 0.501092 0.593203 1\n Se Se82 1 0.761421 0.494315 0.762277 1\n Se Se83 1 0.003696 0.710803 0.566237 1\n Se Se84 1 0.427832 0.192164 0.655974 1\n Se Se85 1 0.246533 0.975859 0.646924 1\n Se Se86 1 0.114333 0.825374 0.814842 1\n Se Se87 1 0.596938 0.030115 0.743031 1\n Se Se88 1 0.734750 0.723633 0.627753 1\n Se Se89 1 0.909106 0.511397 0.722430 1\n Se Se90 1 0.580102 0.806766 0.604152 1\n Se Se91 1 0.499340 0.285374 0.733573 1\n Se Se92 1 0.350407 0.417504 0.629579 1\n Se Se93 1 0.754042 0.023326 0.612045 1\n Se Se94 1 0.648182 0.581472 0.632000 1\n Se Se95 1 0.339960 0.161141 0.800034 1\n Se Se96 1 0.611152 0.725697 0.701357 1\n Se Se97 1 0.502270 0.148119 0.571211 1\n Se Se98 1 0.852013 0.142375 0.637386 1\n Se Se99 1 0.410668 0.507084 0.708140 1\n Se Se100 1 0.134053 0.582176 0.816673 1\n Se Se101 1 0.928970 0.190055 0.768769 1\n Se Se102 1 0.502830 0.709287 0.527811 1\n Se Se103 1 0.996830 0.856196 0.737745 1\n Se Se104 1 0.891943 0.273746 0.533497 1\n Se Se105 1 0.374757 0.180701 0.707076 1\n Se Se106 1 0.645351 0.968991 0.696372 1\n Se Se107 1 0.784067 0.269472 0.614388 1\n Se Se108 1 0.742030 0.980154 0.779061 1\n Se Se109 1 0.252831 0.720163 0.813246 1\n Se Se110 1 0.857278 0.030792 0.529833 1\n Se Se111 1 0.902922 0.972221 0.577090 1\n Se Se112 1 0.259371 0.494949 0.668990 1\n Se Se113 1 0.641215 0.862959 0.804463 1\n Se Se114 1 0.857003 0.407943 0.685356 1\n Se Se115 1 0.216536 0.277658 0.801036 1\n Se Se116 1 0.269160 0.273813 0.633165 1\n Se Se117 1 0.107894 0.730335 0.727645 1\n Se Se118 1 0.988325 0.290851 0.693489 1\n Se Se119 1 0.359389 0.397353 0.743683 1\n Se Se120 1 0.142458 0.973637 0.729121 1\n Se Se121 1 0.782598 0.269870 0.796332 1\n Se Se122 1 0.216283 0.729984 0.646285 1\n Se Se123 1 0.389639 0.273116 0.560389 1\n Se Se124 1 0.270574 0.475003 0.812066 1\n Se Se125 1 0.500661 0.850355 0.688903 1\n Se Se126 1 0.247700 0.034793 0.814339 1\n Se Se127 1 0.002962 0.148620 0.521982 1\n Se Se128 1 0.133228 0.815403 0.540682 1\n", "surface_energy": 0.220890333952492, "surface_energy_EV_PER_ANG2": 0.013786890875028905, "tasks": { "OUC": 2755, "slab": 2798 } }, { "area_fraction": 0.17280799914972259, "initial_structure": "# generated using pymatgen\ndata_Se\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.40884660\n_cell_length_b 14.98368200\n_cell_length_c 31.22358412\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 92.50128335\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Se\n_chemical_formula_sum Se64\n_cell_volume 4865.07943319\n_cell_formula_units_Z 64\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Se Se1 1 0.342481 0.834996 0.166333 1\n Se Se2 1 0.556870 0.862336 0.297524 1\n Se Se3 1 0.124928 0.214869 0.370196 1\n Se Se4 1 0.642066 0.702578 0.441382 1\n Se Se5 1 0.153241 0.986469 0.247044 1\n Se Se6 1 0.398493 0.718033 0.214209 1\n Se Se7 1 0.893833 0.277931 0.468898 1\n Se Se8 1 0.056870 0.637664 0.297524 1\n Se Se9 1 0.898493 0.781967 0.214209 1\n Se Se10 1 0.842481 0.665004 0.166333 1\n Se Se11 1 0.593267 0.844200 0.469134 1\n Se Se12 1 0.285769 0.083783 0.067415 1\n Se Se13 1 0.369017 0.757029 0.050319 1\n Se Se14 1 0.417533 0.174564 0.123091 1\n Se Se15 1 0.917533 0.325436 0.123091 1\n Se Se16 1 0.882514 0.398390 0.005476 1\n Se Se17 1 0.251452 0.599139 0.201128 1\n Se Se18 1 0.228427 0.108435 0.206896 1\n Se Se19 1 0.981754 0.674224 0.108732 1\n Se Se20 1 0.580700 0.440157 0.360308 1\n Se Se21 1 0.765006 0.394261 0.453124 1\n Se Se22 1 0.928206 0.895020 0.049102 1\n Se Se23 1 0.393833 0.222069 0.468898 1\n Se Se24 1 0.270171 0.523427 0.084010 1\n Se Se25 1 0.065059 0.219048 0.205636 1\n Se Se26 1 0.428206 0.604980 0.049102 1\n Se Se27 1 0.497393 0.205558 0.318136 1\n Se Se28 1 0.653241 0.513531 0.247044 1\n Se Se29 1 0.246262 0.552507 0.444855 1\n Se Se30 1 0.347973 0.495554 0.155382 1\n Se Se31 1 0.649254 0.027747 0.385981 1\n Se Se32 1 0.424303 0.309496 0.085381 1\n Se Se33 1 0.504047 0.679544 0.380172 1\n Se Se34 1 0.149254 0.472253 0.385981 1\n Se Se35 1 0.565059 0.280952 0.205636 1\n Se Se36 1 0.847973 0.004446 0.155382 1\n Se Se37 1 0.080700 0.059843 0.360308 1\n Se Se38 1 0.481754 0.825776 0.108732 1\n Se Se39 1 0.103703 0.184252 0.042314 1\n Se Se40 1 0.122242 0.782899 0.319451 1\n Se Se41 1 0.624928 0.285131 0.370196 1\n Se Se42 1 0.288654 0.350552 0.480649 1\n Se Se43 1 0.220224 0.537340 0.322359 1\n Se Se44 1 0.265006 0.105739 0.453124 1\n Se Se45 1 0.770171 0.976573 0.084010 1\n Se Se46 1 0.142066 0.797422 0.441382 1\n Se Se47 1 0.093267 0.655800 0.469134 1\n Se Se48 1 0.728427 0.391565 0.206896 1\n Se Se49 1 0.382514 0.101610 0.005476 1\n Se Se50 1 0.122614 0.326094 0.258754 1\n Se Se51 1 0.720224 0.962660 0.322359 1\n Se Se52 1 0.742543 0.499427 0.317825 1\n Se Se53 1 0.924303 0.190504 0.085381 1\n Se Se54 1 0.997393 0.294442 0.318136 1\n Se Se55 1 0.622614 0.173906 0.258754 1\n Se Se56 1 0.788654 0.149448 0.480649 1\n Se Se57 1 0.242543 0.000573 0.317825 1\n Se Se58 1 0.785769 0.416217 0.067415 1\n Se Se59 1 0.622242 0.717101 0.319451 1\n Se Se60 1 0.751452 0.900861 0.201128 1\n Se Se61 1 0.603703 0.315748 0.042314 1\n Se Se62 1 0.746262 0.947493 0.444855 1\n Se Se63 1 0.004047 0.820456 0.380172 1\n Se Se64 1 0.869017 0.742971 0.050319 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Se\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.40884660\n_cell_length_b 14.98368200\n_cell_length_c 31.22358412\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 92.50128335\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Se\n_chemical_formula_sum Se64\n_cell_volume 4865.07943319\n_cell_formula_units_Z 64\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Se Se1 1 0.330955 0.844163 0.167109 1\n Se Se2 1 0.542486 0.863192 0.295426 1\n Se Se3 1 0.119328 0.209088 0.376245 1\n Se Se4 1 0.622613 0.698853 0.438753 1\n Se Se5 1 0.154961 0.984132 0.252675 1\n Se Se6 1 0.385187 0.724780 0.213974 1\n Se Se7 1 0.932249 0.253253 0.468839 1\n Se Se8 1 0.042486 0.636808 0.295426 1\n Se Se9 1 0.885187 0.775220 0.213974 1\n Se Se10 1 0.830955 0.655837 0.167109 1\n Se Se11 1 0.584263 0.841001 0.467494 1\n Se Se12 1 0.318542 0.106171 0.063120 1\n Se Se13 1 0.359088 0.774604 0.050807 1\n Se Se14 1 0.433974 0.181287 0.117901 1\n Se Se15 1 0.933974 0.318713 0.117901 1\n Se Se16 1 0.919760 0.329391 0.999898 1\n Se Se17 1 0.243802 0.603653 0.198920 1\n Se Se18 1 0.227920 0.107176 0.213238 1\n Se Se19 1 0.972906 0.661832 0.110296 1\n Se Se20 1 0.572481 0.444683 0.365472 1\n Se Se21 1 0.816522 0.373328 0.446894 1\n Se Se22 1 0.923316 0.875886 0.047110 1\n Se Se23 1 0.432249 0.246747 0.468839 1\n Se Se24 1 0.270985 0.535357 0.081121 1\n Se Se25 1 0.063281 0.215934 0.212389 1\n Se Se26 1 0.423316 0.624114 0.047110 1\n Se Se27 1 0.490011 0.208939 0.324409 1\n Se Se28 1 0.654961 0.515868 0.252675 1\n Se Se29 1 0.240903 0.559538 0.442193 1\n Se Se30 1 0.349347 0.506462 0.152224 1\n Se Se31 1 0.640784 0.025057 0.385412 1\n Se Se32 1 0.441656 0.325215 0.085382 1\n Se Se33 1 0.485187 0.680624 0.377025 1\n Se Se34 1 0.140784 0.474943 0.385412 1\n Se Se35 1 0.563281 0.284066 0.212389 1\n Se Se36 1 0.849347 0.993538 0.152224 1\n Se Se37 1 0.072481 0.055317 0.365472 1\n Se Se38 1 0.472906 0.838168 0.110296 1\n Se Se39 1 0.076514 0.235973 0.032650 1\n Se Se40 1 0.108641 0.781870 0.317549 1\n Se Se41 1 0.619328 0.290912 0.376245 1\n Se Se42 1 0.310668 0.363946 0.486325 1\n Se Se43 1 0.206653 0.537372 0.320476 1\n Se Se44 1 0.316522 0.126672 0.446894 1\n Se Se45 1 0.770984 0.964643 0.081121 1\n Se Se46 1 0.122613 0.801147 0.438753 1\n Se Se47 1 0.084263 0.658999 0.467494 1\n Se Se48 1 0.727920 0.392824 0.213238 1\n Se Se49 1 0.419760 0.170609 0.999898 1\n Se Se50 1 0.116509 0.323760 0.265672 1\n Se Se51 1 0.706653 0.962628 0.320476 1\n Se Se52 1 0.738509 0.502978 0.324217 1\n Se Se53 1 0.941656 0.174785 0.085382 1\n Se Se54 1 0.990011 0.291061 0.324409 1\n Se Se55 1 0.616509 0.176240 0.265672 1\n Se Se56 1 0.810668 0.136054 0.486325 1\n Se Se57 1 0.238509 0.997022 0.324217 1\n Se Se58 1 0.818542 0.393829 0.063120 1\n Se Se59 1 0.608641 0.718130 0.317549 1\n Se Se60 1 0.743802 0.896347 0.198920 1\n Se Se61 1 0.576514 0.264027 0.032650 1\n Se Se62 1 0.740903 0.940462 0.442193 1\n Se Se63 1 0.985187 0.819376 0.377025 1\n Se Se64 1 0.859088 0.725396 0.050807 1\n", "surface_energy": 0.1949199954025151, "surface_energy_EV_PER_ANG2": 0.012165949762897237, "tasks": { "OUC": 2556, "slab": 2650 } } ], "weighted_surface_energy": 0.10105120319934525, "weighted_surface_energy_EV_PER_ANG2": 0.006307120308846939 }, { "e_above_hull": 0, "material_id": "mp-155", "polymorph": 0, "pretty_formula": "Gd", "shape_factor": 5.121488838236864, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.021359483363352742, "surfaces": [ { "area_fraction": 0.104766962646445, "initial_structure": "# generated using pymatgen\ndata_Gd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.82668600\n_cell_length_b 6.30518900\n_cell_length_c 29.13127300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Gd\n_chemical_formula_sum Gd20\n_cell_volume 1070.23509201\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1 0.250000 0.333132 0.281250 1\n Gd Gd2 1 0.250000 0.833132 0.218750 1\n Gd Gd3 1 0.750000 0.666868 0.281250 1\n Gd Gd4 1 0.750000 0.166868 0.218750 1\n Gd Gd5 1 0.250000 0.333132 0.406250 1\n Gd Gd6 1 0.250000 0.833132 0.343750 1\n Gd Gd7 1 0.750000 0.666868 0.406250 1\n Gd Gd8 1 0.750000 0.166868 0.343750 1\n Gd Gd9 1 0.250000 0.333132 0.531250 1\n Gd Gd10 1 0.250000 0.833132 0.468750 1\n Gd Gd11 1 0.750000 0.666868 0.531250 1\n Gd Gd12 1 0.750000 0.166868 0.468750 1\n Gd Gd13 1 0.250000 0.333132 0.656250 1\n Gd Gd14 1 0.250000 0.833132 0.593750 1\n Gd Gd15 1 0.750000 0.666868 0.656250 1\n Gd Gd16 1 0.750000 0.166868 0.593750 1\n Gd Gd17 1 0.250000 0.333132 0.781250 1\n Gd Gd18 1 0.250000 0.833132 0.718750 1\n Gd Gd19 1 0.750000 0.666868 0.781250 1\n Gd Gd20 1 0.750000 0.166868 0.718750 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Gd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.82668600\n_cell_length_b 6.30518900\n_cell_length_c 29.13127300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Gd\n_chemical_formula_sum Gd20\n_cell_volume 1070.23509201\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1 0.250000 0.327690 0.280529 1\n Gd Gd2 1 0.250000 0.803549 0.218191 1\n Gd Gd3 1 0.750000 0.672310 0.280529 1\n Gd Gd4 1 0.750000 0.196451 0.218191 1\n Gd Gd5 1 0.250000 0.330335 0.404647 1\n Gd Gd6 1 0.250000 0.830245 0.340900 1\n Gd Gd7 1 0.750000 0.669665 0.404647 1\n Gd Gd8 1 0.750000 0.169755 0.340900 1\n Gd Gd9 1 0.250000 0.331130 0.531565 1\n Gd Gd10 1 0.250000 0.831130 0.468435 1\n Gd Gd11 1 0.750000 0.668870 0.531565 1\n Gd Gd12 1 0.750000 0.168870 0.468435 1\n Gd Gd13 1 0.250000 0.330245 0.659100 1\n Gd Gd14 1 0.250000 0.830335 0.595353 1\n Gd Gd15 1 0.750000 0.669755 0.659100 1\n Gd Gd16 1 0.750000 0.169665 0.595353 1\n Gd Gd17 1 0.250000 0.303549 0.781809 1\n Gd Gd18 1 0.250000 0.827690 0.719471 1\n Gd Gd19 1 0.750000 0.696451 0.781809 1\n Gd Gd20 1 0.750000 0.172310 0.719471 1\n", "surface_energy": 0.9082965864062319, "surface_energy_EV_PER_ANG2": 0.05669141648197824, "tasks": { "OUC": 2789, "slab": 2914 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Gd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.81846200\n_cell_length_b 9.61577747\n_cell_length_c 21.82217900\n_cell_angle_alpha 79.09869356\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Gd\n_chemical_formula_sum Gd18\n_cell_volume 1198.89746267\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1 0.250000 0.555504 0.259264 1\n Gd Gd2 1 0.250000 0.222170 0.370375 1\n Gd Gd3 1 0.250000 0.888837 0.314819 1\n Gd Gd4 1 0.750000 0.777830 0.407403 1\n Gd Gd5 1 0.750000 0.444496 0.351848 1\n Gd Gd6 1 0.750000 0.111163 0.296292 1\n Gd Gd7 1 0.250000 0.555504 0.425930 1\n Gd Gd8 1 0.250000 0.222170 0.537041 1\n Gd Gd9 1 0.250000 0.888837 0.481486 1\n Gd Gd10 1 0.750000 0.777830 0.574070 1\n Gd Gd11 1 0.750000 0.444496 0.518514 1\n Gd Gd12 1 0.750000 0.111163 0.462959 1\n Gd Gd13 1 0.250000 0.555504 0.592597 1\n Gd Gd14 1 0.250000 0.222170 0.703708 1\n Gd Gd15 1 0.250000 0.888837 0.648153 1\n Gd Gd16 1 0.750000 0.777830 0.740736 1\n Gd Gd17 1 0.750000 0.444496 0.685181 1\n Gd Gd18 1 0.750000 0.111163 0.629625 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Gd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.81846200\n_cell_length_b 9.61577747\n_cell_length_c 21.82217900\n_cell_angle_alpha 79.09869356\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Gd\n_chemical_formula_sum Gd18\n_cell_volume 1198.89746267\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1 0.250000 0.495837 0.265586 1\n Gd Gd2 1 0.250000 0.214971 0.377586 1\n Gd Gd3 1 0.250000 0.883300 0.314232 1\n Gd Gd4 1 0.750000 0.792910 0.400421 1\n Gd Gd5 1 0.750000 0.447587 0.359395 1\n Gd Gd6 1 0.750000 0.156274 0.293963 1\n Gd Gd7 1 0.250000 0.558278 0.425579 1\n Gd Gd8 1 0.250000 0.222036 0.537330 1\n Gd Gd9 1 0.250000 0.882803 0.478785 1\n Gd Gd10 1 0.750000 0.775056 0.574421 1\n Gd Gd11 1 0.750000 0.450530 0.521215 1\n Gd Gd12 1 0.750000 0.111297 0.462670 1\n Gd Gd13 1 0.250000 0.540424 0.599579 1\n Gd Gd14 1 0.250000 0.177059 0.706037 1\n Gd Gd15 1 0.250000 0.885746 0.640606 1\n Gd Gd16 1 0.750000 0.837497 0.734414 1\n Gd Gd17 1 0.750000 0.450033 0.685768 1\n Gd Gd18 1 0.750000 0.118362 0.622414 1\n", "surface_energy": 0.9947485007121503, "surface_energy_EV_PER_ANG2": 0.06208732080764871, "tasks": { "OUC": 2795, "slab": 2799 } }, { "area_fraction": 0.11407268753404888, "initial_structure": "# generated using pymatgen\ndata_Gd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64729687\n_cell_length_b 5.83398000\n_cell_length_c 29.17837600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000792\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Gd\n_chemical_formula_sum Gd8\n_cell_volume 537.68489124\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1 0.333334 0.750000 0.291667 1\n Gd Gd2 1 0.666666 0.250000 0.333333 1\n Gd Gd3 1 0.333334 0.750000 0.416667 1\n Gd Gd4 1 0.666666 0.250000 0.458333 1\n Gd Gd5 1 0.333334 0.750000 0.541667 1\n Gd Gd6 1 0.666666 0.250000 0.583333 1\n Gd Gd7 1 0.333334 0.750000 0.666667 1\n Gd Gd8 1 0.666666 0.250000 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Gd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64729687\n_cell_length_b 5.83398000\n_cell_length_c 29.17837600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000792\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Gd\n_chemical_formula_sum Gd8\n_cell_volume 537.68489124\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1 0.319921 0.750000 0.295020 1\n Gd Gd2 1 0.649538 0.250000 0.337615 1\n Gd Gd3 1 0.338234 0.750000 0.415442 1\n Gd Gd4 1 0.667717 0.250000 0.458070 1\n Gd Gd5 1 0.332283 0.750000 0.541930 1\n Gd Gd6 1 0.661766 0.250000 0.584558 1\n Gd Gd7 1 0.350462 0.750000 0.662385 1\n Gd Gd8 1 0.680079 0.250000 0.704980 1\n", "surface_energy": 0.8785224809704087, "surface_energy_EV_PER_ANG2": 0.05483306290352974, "tasks": { "OUC": 2184, "slab": 2195 } }, { "area_fraction": 0.16827324777076325, "initial_structure": "# generated using pymatgen\ndata_Gd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64585831\n_cell_length_b 3.64585831\n_cell_length_c 23.34385000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000555\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Gd\n_chemical_formula_sum Gd4\n_cell_volume 268.721653692\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1 0.333333 0.666667 0.187500 1\n Gd Gd2 1 0.666667 0.333333 0.062500 1\n Gd Gd3 1 0.333333 0.666667 0.437500 1\n Gd Gd4 1 0.666667 0.333333 0.312500 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Gd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64585831\n_cell_length_b 3.64585831\n_cell_length_c 23.34385000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000555\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Gd\n_chemical_formula_sum Gd4\n_cell_volume 268.721653692\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1 0.333333 0.666667 0.185937 1\n Gd Gd2 1 0.666667 0.333333 0.067123 1\n Gd Gd3 1 0.333333 0.666667 0.432877 1\n Gd Gd4 1 0.666667 0.333333 0.314063 1\n", "surface_energy": 0.8413026520152227, "surface_energy_EV_PER_ANG2": 0.05250998379449658, "tasks": { "OUC": 1906, "slab": 2000 } }, { "area_fraction": 0.612887102048743, "initial_structure": "# generated using pymatgen\ndata_Gd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64558592\n_cell_length_b 6.87790764\n_cell_length_c 25.25986320\n_cell_angle_alpha 117.32750365\n_cell_angle_beta 90.00000035\n_cell_angle_gamma 74.63177757\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Gd\n_chemical_formula_sum Gd8\n_cell_volume 537.060234483\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1 0.125000 0.750000 0.322916 1\n Gd Gd2 1 0.625000 0.750000 0.447916 1\n Gd Gd3 1 0.875000 0.250000 0.302084 1\n Gd Gd4 1 0.375000 0.250000 0.427084 1\n Gd Gd5 1 0.125000 0.750000 0.572916 1\n Gd Gd6 1 0.625000 0.750000 0.697916 1\n Gd Gd7 1 0.875000 0.250000 0.552084 1\n Gd Gd8 1 0.375000 0.250000 0.677084 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Gd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64558592\n_cell_length_b 6.87790764\n_cell_length_c 25.25986320\n_cell_angle_alpha 117.32750365\n_cell_angle_beta 90.00000035\n_cell_angle_gamma 74.63177757\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Gd\n_chemical_formula_sum Gd8\n_cell_volume 537.060234483\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1 0.126047 0.747906 0.326610 1\n Gd Gd2 1 0.624011 0.751977 0.447440 1\n Gd Gd3 1 0.870536 0.258928 0.305916 1\n Gd Gd4 1 0.373785 0.252431 0.426333 1\n Gd Gd5 1 0.126215 0.747569 0.573667 1\n Gd Gd6 1 0.629464 0.741072 0.694084 1\n Gd Gd7 1 0.875989 0.248023 0.552560 1\n Gd Gd8 1 0.373953 0.252094 0.673390 1\n", "surface_energy": 0.8575852455952079, "surface_energy_EV_PER_ANG2": 0.053526263397288, "tasks": { "OUC": 2189, "slab": 2191 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Gd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64855001\n_cell_length_b 12.21637008\n_cell_length_c 25.27789282\n_cell_angle_alpha 104.98984152\n_cell_angle_beta 90.00000164\n_cell_angle_gamma 81.41187770\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Gd\n_chemical_formula_sum Gd16\n_cell_volume 1075.26444308\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1 0.312501 0.375000 0.307292 1\n Gd Gd2 1 0.812501 0.375000 0.432292 1\n Gd Gd3 1 0.562501 0.875000 0.494792 1\n Gd Gd4 1 0.062501 0.875000 0.369792 1\n Gd Gd5 1 0.937499 0.125000 0.317708 1\n Gd Gd6 1 0.437499 0.125000 0.442708 1\n Gd Gd7 1 0.187499 0.625000 0.255208 1\n Gd Gd8 1 0.687499 0.625000 0.380208 1\n Gd Gd9 1 0.312501 0.375000 0.557292 1\n Gd Gd10 1 0.812501 0.375000 0.682292 1\n Gd Gd11 1 0.562501 0.875000 0.744792 1\n Gd Gd12 1 0.062501 0.875000 0.619792 1\n Gd Gd13 1 0.937499 0.125000 0.567708 1\n Gd Gd14 1 0.437499 0.125000 0.692708 1\n Gd Gd15 1 0.187499 0.625000 0.505208 1\n Gd Gd16 1 0.687499 0.625000 0.630208 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Gd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64855001\n_cell_length_b 12.21637008\n_cell_length_c 25.27789282\n_cell_angle_alpha 104.98984152\n_cell_angle_beta 90.00000164\n_cell_angle_gamma 81.41187770\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Gd\n_chemical_formula_sum Gd16\n_cell_volume 1075.26444308\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1 0.313395 0.373212 0.309329 1\n Gd Gd2 1 0.812980 0.374042 0.430616 1\n Gd Gd3 1 0.561883 0.876235 0.493744 1\n Gd Gd4 1 0.062102 0.875798 0.370883 1\n Gd Gd5 1 0.937123 0.125753 0.320693 1\n Gd Gd6 1 0.436798 0.126401 0.442257 1\n Gd Gd7 1 0.184698 0.630602 0.264234 1\n Gd Gd8 1 0.687659 0.624680 0.380156 1\n Gd Gd9 1 0.313202 0.373599 0.557743 1\n Gd Gd10 1 0.812877 0.374247 0.679307 1\n Gd Gd11 1 0.565302 0.869398 0.735766 1\n Gd Gd12 1 0.062341 0.875320 0.619844 1\n Gd Gd13 1 0.937020 0.125958 0.569384 1\n Gd Gd14 1 0.436605 0.126788 0.690671 1\n Gd Gd15 1 0.188117 0.623765 0.506256 1\n Gd Gd16 1 0.687898 0.624202 0.629117 1\n", "surface_energy": 1.0046637468744233, "surface_energy_EV_PER_ANG2": 0.06270618182520554, "tasks": { "OUC": 2187, "slab": 8760779 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Gd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.30963500\n_cell_length_b 6.87385382\n_cell_length_c 21.86290800\n_cell_angle_alpha 105.36987234\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.68003729\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Gd\n_chemical_formula_sum Gd12\n_cell_volume 804.097575521\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1 0.791730 0.750000 0.395833 1\n Gd Gd2 1 0.291730 0.750000 0.312500 1\n Gd Gd3 1 0.708270 0.250000 0.354167 1\n Gd Gd4 1 0.208270 0.250000 0.270833 1\n Gd Gd5 1 0.791730 0.750000 0.562500 1\n Gd Gd6 1 0.291730 0.750000 0.479167 1\n Gd Gd7 1 0.708270 0.250000 0.520833 1\n Gd Gd8 1 0.208270 0.250000 0.437500 1\n Gd Gd9 1 0.791730 0.750000 0.729167 1\n Gd Gd10 1 0.291730 0.750000 0.645833 1\n Gd Gd11 1 0.708270 0.250000 0.687500 1\n Gd Gd12 1 0.208270 0.250000 0.604167 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Gd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.30963500\n_cell_length_b 6.87385382\n_cell_length_c 21.86290800\n_cell_angle_alpha 105.36987234\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.68003729\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Gd\n_chemical_formula_sum Gd12\n_cell_volume 804.097575521\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1 0.794297 0.753420 0.402191 1\n Gd Gd2 1 0.339354 0.735582 0.314448 1\n Gd Gd3 1 0.714768 0.233783 0.353886 1\n Gd Gd4 1 0.164999 0.290294 0.277979 1\n Gd Gd5 1 0.797978 0.752516 0.565797 1\n Gd Gd6 1 0.298019 0.745542 0.476592 1\n Gd Gd7 1 0.701981 0.254458 0.523408 1\n Gd Gd8 1 0.202022 0.247484 0.434203 1\n Gd Gd9 1 0.835001 0.709706 0.722021 1\n Gd Gd10 1 0.285232 0.766217 0.646114 1\n Gd Gd11 1 0.660646 0.264418 0.685552 1\n Gd Gd12 1 0.205703 0.246580 0.597809 1\n", "surface_energy": 0.9778363056171364, "surface_energy_EV_PER_ANG2": 0.06103174456734884, "tasks": { "OUC": 2797, "slab": 2912 } } ], "weighted_surface_energy": 0.8625465605486543, "weighted_surface_energy_EV_PER_ANG2": 0.053835924334622295 }, { "e_above_hull": 0, "material_id": "mp-160", "polymorph": 0, "pretty_formula": "B", "shape_factor": 5.736181534367262, "spacegroup": { "number": 166, "symbol": "R-3m" }, "surface_anisotropy": 0.07805461988757359, "surfaces": [ { "area_fraction": 0.7023549985280112, "initial_structure": "# generated using pymatgen\ndata_B\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.05037481\n_cell_length_b 7.03676566\n_cell_length_c 29.39986200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 92.41342434\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B\n_chemical_formula_sum B64\n_cell_volume 1043.89446824\n_cell_formula_units_Z 64\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.664342 0.989692 0.402778 1\n B B2 1 0.164342 0.489692 0.319444 1\n B B3 1 0.842479 0.167829 0.373088 1\n B B4 1 0.342479 0.667829 0.349134 1\n B B5 1 0.157521 0.832171 0.373088 1\n B B6 1 0.335658 0.010308 0.402778 1\n B B7 1 0.835658 0.510308 0.319444 1\n B B8 1 0.657521 0.332171 0.349134 1\n B B9 1 0.851588 0.778870 0.402778 1\n B B10 1 0.351588 0.278870 0.319444 1\n B B11 1 0.146924 0.074206 0.353555 1\n B B12 1 0.646924 0.574206 0.368667 1\n B B13 1 0.853076 0.925794 0.353555 1\n B B14 1 0.148412 0.221130 0.402778 1\n B B15 1 0.648412 0.721130 0.319444 1\n B B16 1 0.353076 0.425794 0.368667 1\n B B17 1 0.664342 0.989692 0.569444 1\n B B18 1 0.164342 0.489692 0.486111 1\n B B19 1 0.342479 0.667829 0.456422 1\n B B20 1 0.842479 0.167829 0.539755 1\n B B21 1 0.342479 0.667829 0.515801 1\n B B22 1 0.842479 0.167829 0.432467 1\n B B23 1 0.657521 0.332171 0.456422 1\n B B24 1 0.157521 0.832171 0.539755 1\n B B25 1 0.335658 0.010308 0.569444 1\n B B26 1 0.835658 0.510308 0.486111 1\n B B27 1 0.657521 0.332171 0.515801 1\n B B28 1 0.157521 0.832171 0.432467 1\n B B29 1 0.851588 0.778870 0.569444 1\n B B30 1 0.351588 0.278870 0.486111 1\n B B31 1 0.646924 0.574206 0.436888 1\n B B32 1 0.146924 0.074206 0.520222 1\n B B33 1 0.646924 0.574206 0.535334 1\n B B34 1 0.146924 0.074206 0.452000 1\n B B35 1 0.353076 0.425794 0.436888 1\n B B36 1 0.853076 0.925794 0.520222 1\n B B37 1 0.148412 0.221130 0.569444 1\n B B38 1 0.648412 0.721130 0.486111 1\n B B39 1 0.353076 0.425794 0.535334 1\n B B40 1 0.853076 0.925794 0.452000 1\n B B41 1 0.664342 0.989692 0.736111 1\n B B42 1 0.164342 0.489692 0.652778 1\n B B43 1 0.342479 0.667829 0.623088 1\n B B44 1 0.842479 0.167829 0.706422 1\n B B45 1 0.342479 0.667829 0.682467 1\n B B46 1 0.842479 0.167829 0.599134 1\n B B47 1 0.657521 0.332171 0.623088 1\n B B48 1 0.157521 0.832171 0.706422 1\n B B49 1 0.335658 0.010308 0.736111 1\n B B50 1 0.835658 0.510308 0.652778 1\n B B51 1 0.657521 0.332171 0.682467 1\n B B52 1 0.157521 0.832171 0.599134 1\n B B53 1 0.851588 0.778870 0.736111 1\n B B54 1 0.351588 0.278870 0.652778 1\n B B55 1 0.646924 0.574206 0.603555 1\n B B56 1 0.146924 0.074206 0.686888 1\n B B57 1 0.646924 0.574206 0.702000 1\n B B58 1 0.146924 0.074206 0.618667 1\n B B59 1 0.353076 0.425794 0.603555 1\n B B60 1 0.853076 0.925794 0.686888 1\n B B61 1 0.148412 0.221130 0.736111 1\n B B62 1 0.648412 0.721130 0.652778 1\n B B63 1 0.353076 0.425794 0.702000 1\n B B64 1 0.853076 0.925794 0.618667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_B\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.05037481\n_cell_length_b 7.03676566\n_cell_length_c 29.39986200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 92.41342434\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B\n_chemical_formula_sum B64\n_cell_volume 1043.89446824\n_cell_formula_units_Z 64\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.664030 0.991128 0.402978 1\n B B2 1 0.160178 0.505608 0.326169 1\n B B3 1 0.839108 0.164812 0.371420 1\n B B4 1 0.354963 0.670591 0.346554 1\n B B5 1 0.160892 0.835188 0.371420 1\n B B6 1 0.335970 0.008872 0.402978 1\n B B7 1 0.839822 0.494392 0.326169 1\n B B8 1 0.645037 0.329409 0.346554 1\n B B9 1 0.849440 0.775577 0.402000 1\n B B10 1 0.336166 0.253302 0.333565 1\n B B11 1 0.146432 0.070852 0.351618 1\n B B12 1 0.647838 0.565580 0.371689 1\n B B13 1 0.853568 0.929148 0.351618 1\n B B14 1 0.150560 0.224423 0.402000 1\n B B15 1 0.663834 0.746698 0.333565 1\n B B16 1 0.352162 0.434420 0.371689 1\n B B17 1 0.664071 0.989927 0.568929 1\n B B18 1 0.164071 0.489927 0.486626 1\n B B19 1 0.341989 0.667519 0.456730 1\n B B20 1 0.842534 0.167916 0.539501 1\n B B21 1 0.342534 0.667916 0.516055 1\n B B22 1 0.842814 0.170514 0.431423 1\n B B23 1 0.658011 0.332481 0.456730 1\n B B24 1 0.157466 0.832084 0.539501 1\n B B25 1 0.335929 0.010073 0.568929 1\n B B26 1 0.835929 0.510073 0.486626 1\n B B27 1 0.657466 0.332084 0.516055 1\n B B28 1 0.157186 0.829486 0.431423 1\n B B29 1 0.851954 0.778134 0.569178 1\n B B30 1 0.351954 0.278134 0.486377 1\n B B31 1 0.647966 0.573604 0.437672 1\n B B32 1 0.147062 0.074166 0.519711 1\n B B33 1 0.647062 0.574166 0.535845 1\n B B34 1 0.148069 0.073747 0.451190 1\n B B35 1 0.352034 0.426396 0.437672 1\n B B36 1 0.852938 0.925834 0.519711 1\n B B37 1 0.148046 0.221866 0.569178 1\n B B38 1 0.648046 0.721866 0.486377 1\n B B39 1 0.352938 0.425834 0.535845 1\n B B40 1 0.851931 0.926253 0.451190 1\n B B41 1 0.660178 0.005608 0.729386 1\n B B42 1 0.164030 0.491128 0.652578 1\n B B43 1 0.342814 0.670514 0.624132 1\n B B44 1 0.854963 0.170591 0.709002 1\n B B45 1 0.339108 0.664812 0.684135 1\n B B46 1 0.841989 0.167519 0.598826 1\n B B47 1 0.657186 0.329486 0.624132 1\n B B48 1 0.145037 0.829409 0.709002 1\n B B49 1 0.339822 0.994392 0.729386 1\n B B50 1 0.835970 0.508872 0.652578 1\n B B51 1 0.660892 0.335188 0.684135 1\n B B52 1 0.158011 0.832481 0.598826 1\n B B53 1 0.836166 0.753302 0.721990 1\n B B54 1 0.349440 0.275577 0.653556 1\n B B55 1 0.648069 0.573747 0.604365 1\n B B56 1 0.147838 0.065580 0.683866 1\n B B57 1 0.646432 0.570852 0.703937 1\n B B58 1 0.147966 0.073604 0.617883 1\n B B59 1 0.351931 0.426253 0.604365 1\n B B60 1 0.852162 0.934420 0.683866 1\n B B61 1 0.163834 0.246698 0.721990 1\n B B62 1 0.650560 0.724423 0.653556 1\n B B63 1 0.353568 0.429148 0.703937 1\n B B64 1 0.852034 0.926396 0.617883 1\n", "surface_energy": 2.742640942643, "surface_energy_EV_PER_ANG2": 0.17118219122135953, "tasks": { "OUC": 2061, "slab": 2111 } }, { "area_fraction": 0.2976450014719889, "initial_structure": "# generated using pymatgen\ndata_B\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.89997763\n_cell_length_b 4.89997763\n_cell_length_c 25.10197000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999502\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B\n_chemical_formula_sum B30\n_cell_volume 521.947299056\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.118758 0.237516 0.654108 1\n B B2 1 0.118758 0.881242 0.654108 1\n B B3 1 0.762484 0.881242 0.654108 1\n B B4 1 0.803109 0.196891 0.696214 1\n B B5 1 0.393781 0.196891 0.696214 1\n B B6 1 0.803109 0.606219 0.696214 1\n B B7 1 0.196891 0.393781 0.720453 1\n B B8 1 0.196891 0.803109 0.720453 1\n B B9 1 0.606219 0.803109 0.720453 1\n B B10 1 0.547909 0.452091 0.429225 1\n B B11 1 0.904183 0.452091 0.429225 1\n B B12 1 0.547909 0.095817 0.429225 1\n B B13 1 0.469776 0.530224 0.362880 1\n B B14 1 0.060448 0.530224 0.362880 1\n B B15 1 0.469776 0.939552 0.362880 1\n B B16 1 0.863557 0.727115 0.387120 1\n B B17 1 0.863557 0.136443 0.387120 1\n B B18 1 0.272885 0.136443 0.387120 1\n B B19 1 0.214575 0.785425 0.595892 1\n B B20 1 0.570849 0.785425 0.595892 1\n B B21 1 0.214575 0.429151 0.595892 1\n B B22 1 0.452091 0.904183 0.487442 1\n B B23 1 0.452091 0.547909 0.487442 1\n B B24 1 0.095817 0.547909 0.487442 1\n B B25 1 0.136443 0.863557 0.529547 1\n B B26 1 0.727115 0.863557 0.529547 1\n B B27 1 0.136443 0.272885 0.529547 1\n B B28 1 0.530224 0.060448 0.553786 1\n B B29 1 0.530224 0.469776 0.553786 1\n B B30 1 0.939552 0.469776 0.553786 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_B\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.89997763\n_cell_length_b 4.89997763\n_cell_length_c 25.10197000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999502\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B\n_chemical_formula_sum B30\n_cell_volume 521.947299056\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.117213 0.234425 0.654497 1\n B B2 1 0.117213 0.882787 0.654497 1\n B B3 1 0.765575 0.882787 0.654497 1\n B B4 1 0.801859 0.198141 0.700057 1\n B B5 1 0.396282 0.198141 0.700057 1\n B B6 1 0.801859 0.603718 0.700057 1\n B B7 1 0.213391 0.426782 0.716755 1\n B B8 1 0.213391 0.786609 0.716755 1\n B B9 1 0.573218 0.786609 0.716755 1\n B B10 1 0.549454 0.450546 0.428836 1\n B B11 1 0.901092 0.450546 0.428836 1\n B B12 1 0.549454 0.098908 0.428836 1\n B B13 1 0.453276 0.546724 0.366578 1\n B B14 1 0.093449 0.546724 0.366578 1\n B B15 1 0.453276 0.906551 0.366578 1\n B B16 1 0.864807 0.729616 0.383277 1\n B B17 1 0.864807 0.135193 0.383277 1\n B B18 1 0.270384 0.135193 0.383277 1\n B B19 1 0.214578 0.785422 0.595941 1\n B B20 1 0.570842 0.785422 0.595941 1\n B B21 1 0.214578 0.429158 0.595941 1\n B B22 1 0.452088 0.904176 0.487393 1\n B B23 1 0.452088 0.547912 0.487393 1\n B B24 1 0.095824 0.547912 0.487393 1\n B B25 1 0.136325 0.863675 0.529493 1\n B B26 1 0.727352 0.863675 0.529493 1\n B B27 1 0.136325 0.272648 0.529493 1\n B B28 1 0.530342 0.060685 0.553840 1\n B B29 1 0.530342 0.469658 0.553840 1\n B B30 1 0.939315 0.469658 0.553840 1\n", "surface_energy": 3.235914538639028, "surface_energy_EV_PER_ANG2": 0.201969908899368, "tasks": { "OUC": 2057, "slab": 2107 } } ], "weighted_surface_energy": 2.8894613628493313, "weighted_surface_energy_EV_PER_ANG2": 0.18034600149494956 }, { "e_above_hull": 0, "material_id": "mp-1", "polymorph": 0, "pretty_formula": "Cs", "shape_factor": 5.202531740937766, "spacegroup": { "number": 229, "symbol": "Im-3m" }, "surface_anisotropy": 0.05470201802495839, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.14757000\n_cell_length_b 22.16537969\n_cell_length_c 52.16386122\n_cell_angle_alpha 78.69006609\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs30\n_cell_volume 6969.98296394\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.000000 0.400000 0.375000 1\n Cs Cs2 1 0.000000 0.400000 0.541667 1\n Cs Cs3 1 0.000000 0.400000 0.708333 1\n Cs Cs4 1 0.000000 0.200000 0.308333 1\n Cs Cs5 1 0.000000 0.200000 0.475000 1\n Cs Cs6 1 0.000000 0.200000 0.641667 1\n Cs Cs7 1 0.000000 0.000000 0.741667 1\n Cs Cs8 1 0.000000 0.000000 0.408333 1\n Cs Cs9 1 0.000000 0.000000 0.575000 1\n Cs Cs10 1 0.000000 0.800000 0.341667 1\n Cs Cs11 1 0.000000 0.800000 0.508333 1\n Cs Cs12 1 0.000000 0.800000 0.675000 1\n Cs Cs13 1 0.000000 0.600000 0.275000 1\n Cs Cs14 1 0.000000 0.600000 0.441667 1\n Cs Cs15 1 0.000000 0.600000 0.608333 1\n Cs Cs16 1 0.500000 0.400000 0.291667 1\n Cs Cs17 1 0.500000 0.400000 0.458333 1\n Cs Cs18 1 0.500000 0.400000 0.625000 1\n Cs Cs19 1 0.500000 0.200000 0.391667 1\n Cs Cs20 1 0.500000 0.200000 0.558333 1\n Cs Cs21 1 0.500000 0.200000 0.725000 1\n Cs Cs22 1 0.500000 0.000000 0.325000 1\n Cs Cs23 1 0.500000 0.000000 0.491667 1\n Cs Cs24 1 0.500000 0.000000 0.658333 1\n Cs Cs25 1 0.500000 0.800000 0.258333 1\n Cs Cs26 1 0.500000 0.800000 0.425000 1\n Cs Cs27 1 0.500000 0.800000 0.591667 1\n Cs Cs28 1 0.500000 0.600000 0.358333 1\n Cs Cs29 1 0.500000 0.600000 0.525000 1\n Cs Cs30 1 0.500000 0.600000 0.691667 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.14757000\n_cell_length_b 22.16537969\n_cell_length_c 52.16386122\n_cell_angle_alpha 78.69006609\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs30\n_cell_volume 6969.98296394\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.000000 0.400000 0.375000 1\n Cs Cs2 1 0.000000 0.400000 0.541667 1\n Cs Cs3 1 0.000000 0.400000 0.708333 1\n Cs Cs4 1 0.000000 0.200000 0.308333 1\n Cs Cs5 1 0.000000 0.200000 0.475000 1\n Cs Cs6 1 0.000000 0.200000 0.641667 1\n Cs Cs7 1 0.000000 0.000000 0.741667 1\n Cs Cs8 1 0.000000 0.000000 0.408333 1\n Cs Cs9 1 0.000000 0.000000 0.575000 1\n Cs Cs10 1 0.000000 0.800000 0.341667 1\n Cs Cs11 1 0.000000 0.800000 0.508333 1\n Cs Cs12 1 0.000000 0.800000 0.675000 1\n Cs Cs13 1 0.000000 0.600000 0.275000 1\n Cs Cs14 1 0.000000 0.600000 0.441667 1\n Cs Cs15 1 0.000000 0.600000 0.608333 1\n Cs Cs16 1 0.500000 0.400000 0.291667 1\n Cs Cs17 1 0.500000 0.400000 0.458333 1\n Cs Cs18 1 0.500000 0.400000 0.625000 1\n Cs Cs19 1 0.500000 0.200000 0.391667 1\n Cs Cs20 1 0.500000 0.200000 0.558333 1\n Cs Cs21 1 0.500000 0.200000 0.725000 1\n Cs Cs22 1 0.500000 0.000000 0.325000 1\n Cs Cs23 1 0.500000 0.000000 0.491667 1\n Cs Cs24 1 0.500000 0.000000 0.658333 1\n Cs Cs25 1 0.500000 0.800000 0.258333 1\n Cs Cs26 1 0.500000 0.800000 0.425000 1\n Cs Cs27 1 0.500000 0.800000 0.591667 1\n Cs Cs28 1 0.500000 0.600000 0.358333 1\n Cs Cs29 1 0.500000 0.600000 0.525000 1\n Cs Cs30 1 0.500000 0.600000 0.691667 1\n", "surface_energy": 0.06761780013245773, "surface_energy_EV_PER_ANG2": 0.004220371326145087, "tasks": { "OUC": 2290, "slab": 2812 } }, { "area_fraction": 0.8788021750962683, "initial_structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.34636522\n_cell_length_b 5.34636522\n_cell_length_c 35.47512012\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 112.07869263\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs4\n_cell_volume 939.64868692\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.500000 0.500000 0.875000 1\n Cs Cs2 1 0.000000 0.000000 0.000000 1\n Cs Cs3 1 0.500000 0.500000 0.625000 1\n Cs Cs4 1 0.000000 0.000000 0.750000 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.34636522\n_cell_length_b 5.34636522\n_cell_length_c 35.47512012\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 112.07869263\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs4\n_cell_volume 939.64868692\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.500000 0.500000 0.875000 1\n Cs Cs2 1 0.000000 0.000000 0.000000 1\n Cs Cs3 1 0.500000 0.500000 0.625000 1\n Cs Cs4 1 0.000000 0.000000 0.750000 1\n", "surface_energy": 0.060330646838990865, "surface_energy_EV_PER_ANG2": 0.003765542971056253, "tasks": { "OUC": 484, "slab": 648 } }, { "area_fraction": 0.1058768487691914, "initial_structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.14789200\n_cell_length_b 10.19931871\n_cell_length_c 38.90027449\n_cell_angle_alpha 90.00000311\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.54095177\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs10\n_cell_volume 2325.79571731\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.700000 0.400000 0.450000 1\n Cs Cs2 1 0.400000 0.800000 0.400000 1\n Cs Cs3 1 0.100000 0.200000 0.350000 1\n Cs Cs4 1 0.800000 0.600000 0.300000 1\n Cs Cs5 1 0.500000 0.000000 0.250000 1\n Cs Cs6 1 0.200000 0.400000 0.200000 1\n Cs Cs7 1 0.900000 0.800000 0.150000 1\n Cs Cs8 1 0.600000 0.200000 0.100000 1\n Cs Cs9 1 0.300000 0.600000 0.050000 1\n Cs Cs10 1 0.000000 0.000000 0.000000 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.14789200\n_cell_length_b 10.19931871\n_cell_length_c 38.90027449\n_cell_angle_alpha 90.00000311\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.54095177\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs10\n_cell_volume 2325.79571731\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.687233 0.374466 0.443684 1\n Cs Cs2 1 0.408818 0.817635 0.413619 1\n Cs Cs3 1 0.095946 0.191891 0.343299 1\n Cs Cs4 1 0.810550 0.621099 0.308603 1\n Cs Cs5 1 0.494369 0.988738 0.243652 1\n Cs Cs6 1 0.205631 0.411262 0.206348 1\n Cs Cs7 1 0.889450 0.778901 0.141397 1\n Cs Cs8 1 0.604054 0.208109 0.106701 1\n Cs Cs9 1 0.291182 0.582365 0.036381 1\n Cs Cs10 1 0.012767 0.025534 0.006316 1\n", "surface_energy": 0.070492885704429, "surface_energy_EV_PER_ANG2": 0.004399820061306415, "tasks": { "OUC": 692, "slab": 713 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.14898100\n_cell_length_b 13.75341998\n_cell_length_c 27.50684041\n_cell_angle_alpha 89.99999814\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs10\n_cell_volume 2326.24023909\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.000000 0.600000 0.400000 1\n Cs Cs2 1 0.000000 0.200000 0.300000 1\n Cs Cs3 1 0.000000 0.800000 0.200000 1\n Cs Cs4 1 0.000000 0.400000 0.100000 1\n Cs Cs5 1 0.000000 0.000000 0.000000 1\n Cs Cs6 1 0.500000 0.500000 0.250000 1\n Cs Cs7 1 0.500000 0.100000 0.150000 1\n Cs Cs8 1 0.500000 0.700000 0.050000 1\n Cs Cs9 1 0.500000 0.300000 0.450000 1\n Cs Cs10 1 0.500000 0.900000 0.350000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.14898100\n_cell_length_b 13.75341998\n_cell_length_c 27.50684041\n_cell_angle_alpha 89.99999814\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs10\n_cell_volume 2326.24023909\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.000000 0.597893 0.402021 1\n Cs Cs2 1 0.000000 0.207324 0.295275 1\n Cs Cs3 1 0.000000 0.796264 0.202133 1\n Cs Cs4 1 0.000000 0.388871 0.093402 1\n Cs Cs5 1 0.000000 0.016955 0.004259 1\n Cs Cs6 1 0.500000 0.503736 0.247867 1\n Cs Cs7 1 0.500000 0.092676 0.154725 1\n Cs Cs8 1 0.500000 0.702106 0.047979 1\n Cs Cs9 1 0.500000 0.283045 0.445741 1\n Cs Cs10 1 0.500000 0.911129 0.356598 1\n", "surface_energy": 0.0720548866390293, "surface_energy_EV_PER_ANG2": 0.004497312495885554, "tasks": { "OUC": 483, "slab": 653 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.69508561\n_cell_length_b 10.19681906\n_cell_length_c 31.81162107\n_cell_angle_alpha 98.33971300\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs16\n_cell_volume 2790.66350354\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.500000 0.562500 0.812500 1\n Cs Cs2 1 0.500000 0.979167 0.729167 1\n Cs Cs3 1 0.000000 0.270833 0.770833 1\n Cs Cs4 1 0.000000 0.687500 0.687500 1\n Cs Cs5 1 0.000000 0.104167 0.604167 1\n Cs Cs6 1 0.000000 0.520833 0.520833 1\n Cs Cs7 1 0.500000 0.395833 0.645833 1\n Cs Cs8 1 0.500000 0.812500 0.562500 1\n Cs Cs9 1 0.500000 0.229167 0.479167 1\n Cs Cs10 1 0.500000 0.645833 0.395833 1\n Cs Cs11 1 0.000000 0.937500 0.437500 1\n Cs Cs12 1 0.000000 0.354167 0.354167 1\n Cs Cs13 1 0.000000 0.770833 0.270833 1\n Cs Cs14 1 0.000000 0.187500 0.187500 1\n Cs Cs15 1 0.500000 0.062500 0.312500 1\n Cs Cs16 1 0.500000 0.479167 0.229167 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.69508561\n_cell_length_b 10.19681906\n_cell_length_c 31.81162107\n_cell_angle_alpha 98.33971300\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs16\n_cell_volume 2790.66350354\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.500000 0.562500 0.812500 1\n Cs Cs2 1 0.500000 0.979167 0.729167 1\n Cs Cs3 1 0.000000 0.270833 0.770833 1\n Cs Cs4 1 0.000000 0.687500 0.687500 1\n Cs Cs5 1 0.000000 0.104167 0.604167 1\n Cs Cs6 1 0.000000 0.520833 0.520833 1\n Cs Cs7 1 0.500000 0.395833 0.645833 1\n Cs Cs8 1 0.500000 0.812500 0.562500 1\n Cs Cs9 1 0.500000 0.229167 0.479167 1\n Cs Cs10 1 0.500000 0.645833 0.395833 1\n Cs Cs11 1 0.000000 0.937500 0.437500 1\n Cs Cs12 1 0.000000 0.354167 0.354167 1\n Cs Cs13 1 0.000000 0.770833 0.270833 1\n Cs Cs14 1 0.000000 0.187500 0.187500 1\n Cs Cs15 1 0.500000 0.062500 0.312500 1\n Cs Cs16 1 0.500000 0.479167 0.229167 1\n", "surface_energy": 0.07948306347415547, "surface_energy_EV_PER_ANG2": 0.004960942848530719, "tasks": { "OUC": 2356, "slab": 2618 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.69813190\n_cell_length_b 13.75573655\n_cell_length_c 36.90784157\n_cell_angle_alpha 90.00335927\n_cell_angle_beta 89.98910369\n_cell_angle_gamma 71.55927409\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs18\n_cell_volume 4189.23893312\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.777779 0.444443 0.055556 1\n Cs Cs2 1 0.555555 0.888890 0.111111 1\n Cs Cs3 1 0.000000 0.000000 0.500000 1\n Cs Cs4 1 0.333333 0.333333 0.166667 1\n Cs Cs5 1 0.111112 0.777777 0.222222 1\n Cs Cs6 1 0.888888 0.222223 0.277778 1\n Cs Cs7 1 0.666667 0.666667 0.333334 1\n Cs Cs8 1 0.444445 0.111110 0.388889 1\n Cs Cs9 1 0.222221 0.555557 0.444444 1\n Cs Cs10 1 0.722221 0.555557 0.194444 1\n Cs Cs11 1 0.500000 0.000000 0.250000 1\n Cs Cs12 1 0.944445 0.111110 0.138889 1\n Cs Cs13 1 0.277779 0.444443 0.305556 1\n Cs Cs14 1 0.055555 0.888890 0.361111 1\n Cs Cs15 1 0.833333 0.333333 0.416667 1\n Cs Cs16 1 0.611112 0.777777 0.472222 1\n Cs Cs17 1 0.388888 0.222223 0.027778 1\n Cs Cs18 1 0.166667 0.666667 0.083334 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.69813190\n_cell_length_b 13.75573655\n_cell_length_c 36.90784157\n_cell_angle_alpha 90.00335927\n_cell_angle_beta 89.98910369\n_cell_angle_gamma 71.55927409\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs18\n_cell_volume 4189.23893312\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.771374 0.457287 0.056239 1\n Cs Cs2 1 0.560850 0.878005 0.111560 1\n Cs Cs3 1 0.001527 0.996727 0.491138 1\n Cs Cs4 1 0.331459 0.337100 0.170456 1\n Cs Cs5 1 0.111417 0.777539 0.219498 1\n Cs Cs6 1 0.889143 0.221557 0.277099 1\n Cs Cs7 1 0.665640 0.668586 0.332287 1\n Cs Cs8 1 0.443538 0.113142 0.394735 1\n Cs Cs9 1 0.222331 0.555405 0.447148 1\n Cs Cs10 1 0.723248 0.553638 0.195491 1\n Cs Cs11 1 0.499745 0.000666 0.250679 1\n Cs Cs12 1 0.945352 0.109078 0.133043 1\n Cs Cs13 1 0.277474 0.444681 0.308280 1\n Cs Cs14 1 0.057429 0.885123 0.357322 1\n Cs Cs15 1 0.828038 0.344218 0.416218 1\n Cs Cs16 1 0.617517 0.764933 0.471539 1\n Cs Cs17 1 0.387361 0.225496 0.036640 1\n Cs Cs18 1 0.166557 0.666819 0.080630 1\n", "surface_energy": 0.07500914819493003, "surface_energy_EV_PER_ANG2": 0.004681703007496879, "tasks": { "OUC": 630, "slab": 681 } }, { "area_fraction": 0.0053571149964624296, "initial_structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.34398941\n_cell_length_b 8.64173582\n_cell_length_c 30.43380252\n_cell_angle_alpha 89.99989213\n_cell_angle_beta 90.66384593\n_cell_angle_gamma 89.99971081\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs6\n_cell_volume 1405.37958814\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.000000 0.000000 0.000000 1\n Cs Cs2 1 0.333346 0.500000 0.916675 1\n Cs Cs3 1 0.666655 0.999998 0.833325 1\n Cs Cs4 1 0.000000 0.500000 0.750000 1\n Cs Cs5 1 0.333346 0.000001 0.666675 1\n Cs Cs6 1 0.666654 0.500002 0.583325 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.34398941\n_cell_length_b 8.64173582\n_cell_length_c 30.43380252\n_cell_angle_alpha 89.99989213\n_cell_angle_beta 90.66384593\n_cell_angle_gamma 89.99971081\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs6\n_cell_volume 1405.37958814\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.953662 0.999985 0.991258 1\n Cs Cs2 1 0.400028 0.500004 0.921307 1\n Cs Cs3 1 0.631595 0.999959 0.826794 1\n Cs Cs4 1 0.036431 0.500007 0.756438 1\n Cs Cs5 1 0.264936 0.000020 0.661939 1\n Cs Cs6 1 0.713349 0.500026 0.592264 1\n", "surface_energy": 0.06957955614476545, "surface_energy_EV_PER_ANG2": 0.004342814511327357, "tasks": { "OUC": 488, "slab": 652 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.87468366\n_cell_length_b 18.37394100\n_cell_length_c 27.56277757\n_cell_angle_alpha 75.84076774\n_cell_angle_beta 80.73561435\n_cell_angle_gamma 76.02479877\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs18\n_cell_volume 4204.05036438\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.597222 0.402778 0.402778 1\n Cs Cs2 1 0.319444 0.013889 0.347222 1\n Cs Cs3 1 0.041667 0.625000 0.291667 1\n Cs Cs4 1 0.902778 0.930556 0.263889 1\n Cs Cs5 1 0.458333 0.708333 0.375000 1\n Cs Cs6 1 0.180556 0.319444 0.319444 1\n Cs Cs7 1 0.430556 0.569444 0.569444 1\n Cs Cs8 1 0.152778 0.180556 0.513889 1\n Cs Cs9 1 0.875000 0.791667 0.458333 1\n Cs Cs10 1 0.736111 0.097222 0.430556 1\n Cs Cs11 1 0.291667 0.875000 0.541667 1\n Cs Cs12 1 0.013889 0.486111 0.486111 1\n Cs Cs13 1 0.263889 0.736111 0.736111 1\n Cs Cs14 1 0.986111 0.347222 0.680556 1\n Cs Cs15 1 0.708333 0.958333 0.625000 1\n Cs Cs16 1 0.569444 0.263889 0.597222 1\n Cs Cs17 1 0.125000 0.041667 0.708333 1\n Cs Cs18 1 0.847222 0.652778 0.652778 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.87468366\n_cell_length_b 18.37394100\n_cell_length_c 27.56277757\n_cell_angle_alpha 75.84076774\n_cell_angle_beta 80.73561435\n_cell_angle_gamma 76.02479877\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs18\n_cell_volume 4204.05036438\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.597222 0.402778 0.402778 1\n Cs Cs2 1 0.319444 0.013889 0.347222 1\n Cs Cs3 1 0.041667 0.625000 0.291667 1\n Cs Cs4 1 0.902778 0.930556 0.263889 1\n Cs Cs5 1 0.458333 0.708333 0.375000 1\n Cs Cs6 1 0.180556 0.319444 0.319444 1\n Cs Cs7 1 0.430556 0.569444 0.569444 1\n Cs Cs8 1 0.152778 0.180556 0.513889 1\n Cs Cs9 1 0.875000 0.791667 0.458333 1\n Cs Cs10 1 0.736111 0.097222 0.430556 1\n Cs Cs11 1 0.291667 0.875000 0.541667 1\n Cs Cs12 1 0.013889 0.486111 0.486111 1\n Cs Cs13 1 0.263889 0.736111 0.736111 1\n Cs Cs14 1 0.986111 0.347222 0.680556 1\n Cs Cs15 1 0.708333 0.958333 0.625000 1\n Cs Cs16 1 0.569444 0.263889 0.597222 1\n Cs Cs17 1 0.125000 0.041667 0.708333 1\n Cs Cs18 1 0.847222 0.652778 0.652778 1\n", "surface_energy": 0.07997253828216402, "surface_energy_EV_PER_ANG2": 0.0049914934645008185, "tasks": { "OUC": 2329, "slab": 2580 } }, { "area_fraction": 0.009963861138077748, "initial_structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.15053900\n_cell_length_b 6.15053900\n_cell_length_c 24.60215400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs4\n_cell_volume 930.678081713\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.000000 0.000000 0.000000 1\n Cs Cs2 1 0.500000 0.500000 0.125000 1\n Cs Cs3 1 0.000000 0.000000 0.250000 1\n Cs Cs4 1 0.500000 0.500000 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.15053900\n_cell_length_b 6.15053900\n_cell_length_c 24.60215400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs4\n_cell_volume 930.678081713\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.000000 -0.000000 0.999199 1\n Cs Cs2 1 0.500000 0.500000 0.125859 1\n Cs Cs3 1 -0.000000 -0.000000 0.249141 1\n Cs Cs4 1 0.500000 0.500000 0.375801 1\n", "surface_energy": 0.07265170491419391, "surface_energy_EV_PER_ANG2": 0.004534562964408487, "tasks": { "OUC": 482, "slab": 647 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.69397687\n_cell_length_b 15.05841047\n_cell_length_c 23.00210124\n_cell_angle_alpha 77.39561418\n_cell_angle_beta 79.10660381\n_cell_angle_gamma 73.22134325\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs12\n_cell_volume 2787.99324604\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.000000 0.520833 0.479167 1\n Cs Cs2 1 0.333333 0.020833 0.312500 1\n Cs Cs3 1 0.666667 0.270833 0.395833 1\n Cs Cs4 1 0.833333 0.895833 0.437500 1\n Cs Cs5 1 0.166667 0.395833 0.270833 1\n Cs Cs6 1 0.500000 0.645833 0.354167 1\n Cs Cs7 1 0.000000 0.270833 0.729167 1\n Cs Cs8 1 0.333333 0.770833 0.562500 1\n Cs Cs9 1 0.666667 0.020833 0.645833 1\n Cs Cs10 1 0.833333 0.645833 0.687500 1\n Cs Cs11 1 0.166667 0.145833 0.520833 1\n Cs Cs12 1 0.500000 0.395833 0.604167 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.69397687\n_cell_length_b 15.05841047\n_cell_length_c 23.00210124\n_cell_angle_alpha 77.39561418\n_cell_angle_beta 79.10660381\n_cell_angle_gamma 73.22134325\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs12\n_cell_volume 2787.99324604\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.000000 0.520833 0.479167 1\n Cs Cs2 1 0.333333 0.020833 0.312500 1\n Cs Cs3 1 0.666667 0.270833 0.395833 1\n Cs Cs4 1 0.833333 0.895833 0.437500 1\n Cs Cs5 1 0.166667 0.395833 0.270833 1\n Cs Cs6 1 0.500000 0.645833 0.354167 1\n Cs Cs7 1 0.000000 0.270833 0.729167 1\n Cs Cs8 1 0.333333 0.770833 0.562500 1\n Cs Cs9 1 0.666667 0.020833 0.645833 1\n Cs Cs10 1 0.833333 0.645833 0.687500 1\n Cs Cs11 1 0.166667 0.145833 0.520833 1\n Cs Cs12 1 0.500000 0.395833 0.604167 1\n", "surface_energy": 0.08076539861504206, "surface_energy_EV_PER_ANG2": 0.00504097991641084, "tasks": { "OUC": 2306, "slab": 2578 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.69672044\n_cell_length_b 8.69672044\n_cell_length_c 21.32080412\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs6\n_cell_volume 1396.51380041\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.666667 0.666667 0.166667 1\n Cs Cs2 1 0.000000 0.000000 0.000000 1\n Cs Cs3 1 0.333333 0.333333 0.333333 1\n Cs Cs4 1 0.666667 0.666667 0.416667 1\n Cs Cs5 1 0.000000 0.000000 0.250000 1\n Cs Cs6 1 0.333333 0.333333 0.083333 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.69672044\n_cell_length_b 8.69672044\n_cell_length_c 21.32080412\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs6\n_cell_volume 1396.51380041\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.666667 0.666667 0.152623 1\n Cs Cs2 1 0.000000 0.000000 0.020378 1\n Cs Cs3 1 0.333333 0.333333 0.326992 1\n Cs Cs4 1 0.666667 0.666667 0.396289 1\n Cs Cs5 1 0.000000 0.000000 0.264043 1\n Cs Cs6 1 0.333333 0.333333 0.089674 1\n", "surface_energy": 0.07845302071470708, "surface_energy_EV_PER_ANG2": 0.004896652633259539, "tasks": { "OUC": 485, "slab": 675 } } ], "weighted_surface_energy": 0.061578905448981654, "weighted_surface_energy_EV_PER_ANG2": 0.0038434531490700165 }, { "e_above_hull": 0, "material_id": "mp-32", "polymorph": 0, "pretty_formula": "Ge", "shape_factor": 4.950839989578736, "spacegroup": { "number": 227, "symbol": "Fd-3m" }, "surface_anisotropy": 0.026837678288989187, "surfaces": [ { "area_fraction": 0.29983191232541534, "initial_structure": "# generated using pymatgen\ndata_Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.75208400\n_cell_length_b 10.76198589\n_cell_length_c 32.28428204\n_cell_angle_alpha 81.78507459\n_cell_angle_beta 84.88903581\n_cell_angle_gamma 74.49985433\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge\n_chemical_formula_sum Ge40\n_cell_volume 1903.35730923\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.400006 0.756250 0.443750 1\n Ge Ge2 1 0.200006 0.256250 0.343750 1\n Ge Ge3 1 0.000006 0.506250 0.493750 1\n Ge Ge4 1 0.800006 0.006250 0.393750 1\n Ge Ge5 1 0.600006 0.506250 0.293750 1\n Ge Ge6 1 0.249994 0.693750 0.306250 1\n Ge Ge7 1 0.049994 0.943750 0.456250 1\n Ge Ge8 1 0.849994 0.443750 0.356250 1\n Ge Ge9 1 0.649994 0.943750 0.256250 1\n Ge Ge10 1 0.449994 0.193750 0.406250 1\n Ge Ge11 1 0.000006 0.631250 0.368750 1\n Ge Ge12 1 0.800006 0.131250 0.268750 1\n Ge Ge13 1 0.600006 0.381250 0.418750 1\n Ge Ge14 1 0.400006 0.881250 0.318750 1\n Ge Ge15 1 0.200006 0.131250 0.468750 1\n Ge Ge16 1 0.649994 0.818750 0.381250 1\n Ge Ge17 1 0.449994 0.318750 0.281250 1\n Ge Ge18 1 0.249994 0.568750 0.431250 1\n Ge Ge19 1 0.049994 0.068750 0.331250 1\n Ge Ge20 1 0.849994 0.318750 0.481250 1\n Ge Ge21 1 0.400006 0.506250 0.693750 1\n Ge Ge22 1 0.200006 0.006250 0.593750 1\n Ge Ge23 1 0.000006 0.256250 0.743750 1\n Ge Ge24 1 0.800006 0.756250 0.643750 1\n Ge Ge25 1 0.600006 0.256250 0.543750 1\n Ge Ge26 1 0.249994 0.443750 0.556250 1\n Ge Ge27 1 0.049994 0.693750 0.706250 1\n Ge Ge28 1 0.849994 0.193750 0.606250 1\n Ge Ge29 1 0.649994 0.693750 0.506250 1\n Ge Ge30 1 0.449994 0.943750 0.656250 1\n Ge Ge31 1 0.000006 0.381250 0.618750 1\n Ge Ge32 1 0.800006 0.881250 0.518750 1\n Ge Ge33 1 0.600006 0.131250 0.668750 1\n Ge Ge34 1 0.400006 0.631250 0.568750 1\n Ge Ge35 1 0.200006 0.881250 0.718750 1\n Ge Ge36 1 0.649994 0.568750 0.631250 1\n Ge Ge37 1 0.449994 0.068750 0.531250 1\n Ge Ge38 1 0.249994 0.318750 0.681250 1\n Ge Ge39 1 0.049994 0.818750 0.581250 1\n Ge Ge40 1 0.849994 0.068750 0.731250 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.75208400\n_cell_length_b 10.76198589\n_cell_length_c 32.28428204\n_cell_angle_alpha 81.78507459\n_cell_angle_beta 84.88903581\n_cell_angle_gamma 74.49985433\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge\n_chemical_formula_sum Ge40\n_cell_volume 1903.35730923\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.397287 0.757696 0.444643 1\n Ge Ge2 1 0.196540 0.270966 0.340043 1\n Ge Ge3 1 0.000653 0.506677 0.493178 1\n Ge Ge4 1 0.807434 0.010116 0.392776 1\n Ge Ge5 1 0.500721 0.499935 0.301500 1\n Ge Ge6 1 0.200010 0.727712 0.300207 1\n Ge Ge7 1 0.047789 0.946505 0.457023 1\n Ge Ge8 1 0.833186 0.458537 0.352825 1\n Ge Ge9 1 0.788861 0.879907 0.258046 1\n Ge Ge10 1 0.448516 0.199113 0.403696 1\n Ge Ge11 1 0.004217 0.638438 0.367576 1\n Ge Ge12 1 0.745824 0.095263 0.282611 1\n Ge Ge13 1 0.601328 0.384090 0.417640 1\n Ge Ge14 1 0.439148 0.883687 0.316968 1\n Ge Ge15 1 0.205570 0.132654 0.467865 1\n Ge Ge16 1 0.651447 0.821535 0.383181 1\n Ge Ge17 1 0.415517 0.315488 0.268512 1\n Ge Ge18 1 0.250074 0.569990 0.430646 1\n Ge Ge19 1 0.075858 0.070149 0.330156 1\n Ge Ge20 1 0.853166 0.318489 0.480435 1\n Ge Ge21 1 0.449990 0.472288 0.699793 1\n Ge Ge22 1 0.201484 0.000887 0.596304 1\n Ge Ge23 1 0.861139 0.320093 0.741954 1\n Ge Ge24 1 0.816814 0.741463 0.647175 1\n Ge Ge25 1 0.602211 0.253495 0.542977 1\n Ge Ge26 1 0.252713 0.442304 0.555357 1\n Ge Ge27 1 0.149279 0.700065 0.698500 1\n Ge Ge28 1 0.842566 0.189884 0.607224 1\n Ge Ge29 1 0.649347 0.693323 0.506822 1\n Ge Ge30 1 0.453460 0.929034 0.659957 1\n Ge Ge31 1 0.998553 0.378465 0.616819 1\n Ge Ge32 1 0.796834 0.881511 0.519565 1\n Ge Ge33 1 0.574142 0.129851 0.669844 1\n Ge Ge34 1 0.399926 0.630010 0.569354 1\n Ge Ge35 1 0.234483 0.884512 0.731488 1\n Ge Ge36 1 0.645783 0.561562 0.632424 1\n Ge Ge37 1 0.444430 0.067346 0.532135 1\n Ge Ge38 1 0.210852 0.316313 0.683032 1\n Ge Ge39 1 0.048672 0.815910 0.582360 1\n Ge Ge40 1 0.904176 0.104737 0.717389 1\n", "surface_energy": 0.9243348006261868, "surface_energy_EV_PER_ANG2": 0.05769244312413276, "tasks": { "OUC": 2601, "slab": 2828 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06715234\n_cell_length_b 5.75125500\n_cell_length_c 32.53721589\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge\n_chemical_formula_sum Ge16\n_cell_volume 761.085508143\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.000000 0.000000 0.906250 1\n Ge Ge2 1 0.000000 0.000000 0.781250 1\n Ge Ge3 1 0.500000 0.750000 0.781250 1\n Ge Ge4 1 0.500000 0.750000 0.906250 1\n Ge Ge5 1 0.500000 0.419812 0.943493 1\n Ge Ge6 1 0.500000 0.500000 0.843750 1\n Ge Ge7 1 0.000000 0.250000 0.843750 1\n Ge Ge8 1 0.000000 0.227089 0.968750 1\n Ge Ge9 1 0.000000 0.000000 0.656250 1\n Ge Ge10 1 0.000000 0.022911 0.531250 1\n Ge Ge11 1 0.500000 0.830188 0.556507 1\n Ge Ge12 1 0.500000 0.750000 0.656250 1\n Ge Ge13 1 0.500000 0.500000 0.718750 1\n Ge Ge14 1 0.500000 0.500000 0.593750 1\n Ge Ge15 1 0.000000 0.250000 0.593750 1\n Ge Ge16 1 0.000000 0.250000 0.718750 1\n", "is_reconstructed": true, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06715234\n_cell_length_b 5.75125500\n_cell_length_c 32.53721589\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge\n_chemical_formula_sum Ge16\n_cell_volume 761.085508143\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.000000 0.009924 0.909008 1\n Ge Ge2 1 0.000000 0.001476 0.781598 1\n Ge Ge3 1 0.500000 0.751184 0.781040 1\n Ge Ge4 1 0.500000 0.754936 0.906729 1\n Ge Ge5 1 0.500000 0.421333 0.954010 1\n Ge Ge6 1 0.500000 0.501027 0.843887 1\n Ge Ge7 1 0.000000 0.249032 0.844684 1\n Ge Ge8 1 0.000000 0.212554 0.979305 1\n Ge Ge9 1 0.000000 0.000968 0.655316 1\n Ge Ge10 1 0.000000 0.037446 0.520695 1\n Ge Ge11 1 0.500000 0.828667 0.545990 1\n Ge Ge12 1 0.500000 0.748973 0.656113 1\n Ge Ge13 1 0.500000 0.498816 0.718960 1\n Ge Ge14 1 0.500000 0.495064 0.593271 1\n Ge Ge15 1 0.000000 0.240076 0.590992 1\n Ge Ge16 1 0.000000 0.248524 0.718402 1\n", "surface_energy": 0.9707111773847855, "surface_energy_EV_PER_ANG2": 0.06058702902161954, "tasks": { "OUC": 168, "slab": 2164 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.75381600\n_cell_length_b 7.04683130\n_cell_length_c 25.73129868\n_cell_angle_alpha 90.00000273\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09529828\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge\n_chemical_formula_sum Ge20\n_cell_volume 952.399991067\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.600000 0.200000 0.400000 1\n Ge Ge2 1 0.200000 0.400000 0.300000 1\n Ge Ge3 1 0.800000 0.600000 0.200000 1\n Ge Ge4 1 0.400000 0.800000 0.100000 1\n Ge Ge5 1 0.000000 0.000000 0.000000 1\n Ge Ge6 1 0.900000 0.300000 0.225000 1\n Ge Ge7 1 0.500000 0.500000 0.125000 1\n Ge Ge8 1 0.100000 0.700000 0.025000 1\n Ge Ge9 1 0.700000 0.900000 0.425000 1\n Ge Ge10 1 0.300000 0.100000 0.325000 1\n Ge Ge11 1 0.900000 0.800000 0.350000 1\n Ge Ge12 1 0.500000 0.000000 0.250000 1\n Ge Ge13 1 0.100000 0.200000 0.150000 1\n Ge Ge14 1 0.700000 0.400000 0.050000 1\n Ge Ge15 1 0.300000 0.600000 0.450000 1\n Ge Ge16 1 0.200000 0.900000 0.175000 1\n Ge Ge17 1 0.800000 0.100000 0.075000 1\n Ge Ge18 1 0.400000 0.300000 0.475000 1\n Ge Ge19 1 0.000000 0.500000 0.375000 1\n Ge Ge20 1 0.600000 0.700000 0.275000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.75381600\n_cell_length_b 7.04683130\n_cell_length_c 25.73129868\n_cell_angle_alpha 90.00000273\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09529828\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge\n_chemical_formula_sum Ge20\n_cell_volume 952.399991067\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.585707 0.202516 0.402952 1\n Ge Ge2 1 0.196722 0.400340 0.301275 1\n Ge Ge3 1 0.800047 0.601070 0.199533 1\n Ge Ge4 1 0.397406 0.790504 0.096964 1\n Ge Ge5 1 0.127133 0.090220 0.998858 1\n Ge Ge6 1 0.899101 0.301237 0.225497 1\n Ge Ge7 1 0.501020 0.491435 0.124011 1\n Ge Ge8 1 0.024495 0.734215 0.036297 1\n Ge Ge9 1 0.763070 0.937965 0.431991 1\n Ge Ge10 1 0.305325 0.102161 0.324220 1\n Ge Ge11 1 0.898980 0.808565 0.350989 1\n Ge Ge12 1 0.500899 0.998763 0.249503 1\n Ge Ge13 1 0.094675 0.197839 0.150780 1\n Ge Ge14 1 0.636930 0.362035 0.043009 1\n Ge Ge15 1 0.375505 0.565785 0.438703 1\n Ge Ge16 1 0.203278 0.899660 0.173725 1\n Ge Ge17 1 0.814293 0.097484 0.072048 1\n Ge Ge18 1 0.272867 0.209780 0.476142 1\n Ge Ge19 1 0.002594 0.509496 0.378036 1\n Ge Ge20 1 0.599953 0.698930 0.275467 1\n", "surface_energy": 0.9578348419635246, "surface_energy_EV_PER_ANG2": 0.05978335134072394, "tasks": { "OUC": 172, "slab": 667 } }, { "area_fraction": 0.06693252147806504, "initial_structure": "# generated using pymatgen\ndata_Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.04585110\n_cell_length_b 9.09611618\n_cell_length_c 27.88761017\n_cell_angle_alpha 93.74186973\n_cell_angle_beta 94.83371831\n_cell_angle_gamma 104.96422533\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge\n_chemical_formula_sum Ge36\n_cell_volume 1713.51559533\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.208333 0.805556 0.402778 1\n Ge Ge2 1 0.875000 0.916667 0.291667 1\n Ge Ge3 1 0.041667 0.361111 0.347222 1\n Ge Ge4 1 0.541667 0.944445 0.263889 1\n Ge Ge5 1 0.708333 0.388889 0.319444 1\n Ge Ge6 1 0.875000 0.833333 0.375000 1\n Ge Ge7 1 0.458333 0.138889 0.319444 1\n Ge Ge8 1 0.625000 0.583333 0.375000 1\n Ge Ge9 1 0.291667 0.694445 0.263889 1\n Ge Ge10 1 0.125000 0.166667 0.291667 1\n Ge Ge11 1 0.291667 0.611111 0.347222 1\n Ge Ge12 1 0.458333 0.055556 0.402778 1\n Ge Ge13 1 0.708333 0.138889 0.569444 1\n Ge Ge14 1 0.375000 0.250000 0.458333 1\n Ge Ge15 1 0.541667 0.694445 0.513889 1\n Ge Ge16 1 0.041667 0.277778 0.430556 1\n Ge Ge17 1 0.208333 0.722222 0.486111 1\n Ge Ge18 1 0.375000 0.166667 0.541667 1\n Ge Ge19 1 0.958333 0.472222 0.486111 1\n Ge Ge20 1 0.125000 0.916667 0.541667 1\n Ge Ge21 1 0.791667 0.027778 0.430556 1\n Ge Ge22 1 0.625000 0.500000 0.458333 1\n Ge Ge23 1 0.791667 0.944445 0.513889 1\n Ge Ge24 1 0.958333 0.388889 0.569444 1\n Ge Ge25 1 0.208333 0.472222 0.736111 1\n Ge Ge26 1 0.875000 0.583333 0.625000 1\n Ge Ge27 1 0.041667 0.027778 0.680556 1\n Ge Ge28 1 0.541667 0.611111 0.597222 1\n Ge Ge29 1 0.708333 0.055556 0.652778 1\n Ge Ge30 1 0.875000 0.500000 0.708333 1\n Ge Ge31 1 0.458333 0.805556 0.652778 1\n Ge Ge32 1 0.625000 0.250000 0.708333 1\n Ge Ge33 1 0.291667 0.361111 0.597222 1\n Ge Ge34 1 0.125000 0.833333 0.625000 1\n Ge Ge35 1 0.291667 0.277778 0.680556 1\n Ge Ge36 1 0.458333 0.722222 0.736111 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.04585110\n_cell_length_b 9.09611618\n_cell_length_c 27.88761017\n_cell_angle_alpha 93.74186973\n_cell_angle_beta 94.83371831\n_cell_angle_gamma 104.96422533\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge\n_chemical_formula_sum Ge36\n_cell_volume 1713.51559533\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.212175 0.804726 0.404889 1\n Ge Ge2 1 0.910329 0.883197 0.287659 1\n Ge Ge3 1 0.030553 0.370699 0.344883 1\n Ge Ge4 1 0.532192 0.896434 0.283966 1\n Ge Ge5 1 0.712031 0.404698 0.301164 1\n Ge Ge6 1 0.878909 0.830203 0.375912 1\n Ge Ge7 1 0.488184 0.148458 0.320043 1\n Ge Ge8 1 0.629819 0.572343 0.369423 1\n Ge Ge9 1 0.196954 0.710674 0.261996 1\n Ge Ge10 1 0.130396 0.144202 0.310825 1\n Ge Ge11 1 0.298588 0.621057 0.345071 1\n Ge Ge12 1 0.461929 0.055192 0.404181 1\n Ge Ge13 1 0.706342 0.136633 0.570639 1\n Ge Ge14 1 0.375421 0.251369 0.458385 1\n Ge Ge15 1 0.542225 0.693244 0.511800 1\n Ge Ge16 1 0.043658 0.280034 0.429361 1\n Ge Ge17 1 0.207775 0.723423 0.488200 1\n Ge Ge18 1 0.374579 0.165298 0.541615 1\n Ge Ge19 1 0.955033 0.473389 0.485173 1\n Ge Ge20 1 0.126986 0.915736 0.545224 1\n Ge Ge21 1 0.797689 0.027910 0.431307 1\n Ge Ge22 1 0.623014 0.500931 0.454776 1\n Ge Ge23 1 0.794967 0.943278 0.514826 1\n Ge Ge24 1 0.952311 0.388757 0.568693 1\n Ge Ge25 1 0.217808 0.520233 0.716034 1\n Ge Ge26 1 0.871091 0.586463 0.624088 1\n Ge Ge27 1 0.037969 0.011969 0.698836 1\n Ge Ge28 1 0.537825 0.611941 0.595111 1\n Ge Ge29 1 0.719447 0.045968 0.655117 1\n Ge Ge30 1 0.839671 0.533470 0.712341 1\n Ge Ge31 1 0.451412 0.795610 0.654929 1\n Ge Ge32 1 0.619604 0.272465 0.689175 1\n Ge Ge33 1 0.288071 0.361475 0.595819 1\n Ge Ge34 1 0.120181 0.844323 0.630577 1\n Ge Ge35 1 0.261816 0.268209 0.679957 1\n Ge Ge36 1 0.553046 0.705993 0.738004 1\n", "surface_energy": 0.9417218052891951, "surface_energy_EV_PER_ANG2": 0.0587776546480742, "tasks": { "OUC": 2729, "slab": 2742 } }, { "area_fraction": 0.26337662692311054, "initial_structure": "# generated using pymatgen\ndata_Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.13329493\n_cell_length_b 4.06664747\n_cell_length_c 23.00443100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge\n_chemical_formula_sum Ge16\n_cell_volume 760.877150639\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.000000 0.000000 0.781250 1\n Ge Ge2 1 0.500000 0.000000 0.781250 1\n Ge Ge3 1 0.000000 0.500000 0.843750 1\n Ge Ge4 1 0.500000 0.500000 0.843750 1\n Ge Ge5 1 0.250000 0.500000 0.906250 1\n Ge Ge6 1 0.750000 0.500000 0.906250 1\n Ge Ge7 1 0.312500 0.000000 0.968750 1\n Ge Ge8 1 0.687500 0.000000 0.968750 1\n Ge Ge9 1 0.062500 0.000000 0.531250 1\n Ge Ge10 1 0.437500 0.000000 0.531250 1\n Ge Ge11 1 0.000000 0.500000 0.593750 1\n Ge Ge12 1 0.500000 0.500000 0.593750 1\n Ge Ge13 1 0.250000 0.500000 0.656250 1\n Ge Ge14 1 0.750000 0.500000 0.656250 1\n Ge Ge15 1 0.250000 0.000000 0.718750 1\n Ge Ge16 1 0.750000 0.000000 0.718750 1\n", "is_reconstructed": true, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.13329493\n_cell_length_b 4.06664747\n_cell_length_c 23.00443100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge\n_chemical_formula_sum Ge16\n_cell_volume 760.877150639\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.993054 0.000000 0.786452 1\n Ge Ge2 1 0.506873 0.000000 0.776415 1\n Ge Ge3 1 0.986372 0.500000 0.851068 1\n Ge Ge4 1 0.516073 0.500000 0.838089 1\n Ge Ge5 1 0.258275 0.500000 0.905656 1\n Ge Ge6 1 0.733589 0.500000 0.914847 1\n Ge Ge7 1 0.398138 0.000000 0.942485 1\n Ge Ge8 1 0.686688 0.000000 0.981052 1\n Ge Ge9 1 0.063312 0.000000 0.518948 1\n Ge Ge10 1 0.351862 0.000000 0.557515 1\n Ge Ge11 1 0.016411 0.500000 0.585153 1\n Ge Ge12 1 0.491725 0.500000 0.594344 1\n Ge Ge13 1 0.233927 0.500000 0.661911 1\n Ge Ge14 1 0.763628 0.500000 0.648932 1\n Ge Ge15 1 0.243127 0.000000 0.723585 1\n Ge Ge16 1 0.756946 0.000000 0.713548 1\n", "surface_energy": 0.8671956640500131, "surface_energy_EV_PER_ANG2": 0.054126098564943007, "tasks": { "OUC": 169, "slab": 2163 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06521770\n_cell_length_b 9.95801100\n_cell_length_c 28.16746149\n_cell_angle_alpha 89.99961009\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge\n_chemical_formula_sum Ge24\n_cell_volume 1140.26060076\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.000000 0.000004 0.000001 1\n Ge Ge2 1 0.000000 0.333337 0.083334 1\n Ge Ge3 1 0.000000 0.666670 0.166667 1\n Ge Ge4 1 0.000000 0.000004 0.250001 1\n Ge Ge5 1 0.000000 0.333337 0.333334 1\n Ge Ge6 1 0.000000 0.666670 0.416667 1\n Ge Ge7 1 0.500000 0.083330 0.208333 1\n Ge Ge8 1 0.500000 0.416663 0.291666 1\n Ge Ge9 1 0.500000 0.749996 0.374999 1\n Ge Ge10 1 0.500000 0.083330 0.458333 1\n Ge Ge11 1 0.500000 0.416663 0.041666 1\n Ge Ge12 1 0.500000 0.749996 0.124999 1\n Ge Ge13 1 0.500000 0.999998 0.125001 1\n Ge Ge14 1 0.500000 0.333331 0.208334 1\n Ge Ge15 1 0.500000 0.666664 0.291667 1\n Ge Ge16 1 0.500000 0.999998 0.375001 1\n Ge Ge17 1 0.500000 0.333331 0.458334 1\n Ge Ge18 1 0.500000 0.666664 0.041667 1\n Ge Ge19 1 0.000000 0.083336 0.083333 1\n Ge Ge20 1 0.000000 0.416669 0.166666 1\n Ge Ge21 1 0.000000 0.750002 0.249999 1\n Ge Ge22 1 0.000000 0.083336 0.333333 1\n Ge Ge23 1 0.000000 0.416669 0.416666 1\n Ge Ge24 1 0.000000 0.750002 0.499999 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06521770\n_cell_length_b 9.95801100\n_cell_length_c 28.16746149\n_cell_angle_alpha 89.99961009\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge\n_chemical_formula_sum Ge24\n_cell_volume 1140.26060076\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.000000 0.861777 0.005415 1\n Ge Ge2 1 0.000000 0.337592 0.076677 1\n Ge Ge3 1 0.000000 0.667896 0.166720 1\n Ge Ge4 1 0.000000 0.000648 0.249604 1\n Ge Ge5 1 0.000000 0.333810 0.335579 1\n Ge Ge6 1 0.000000 0.690540 0.424738 1\n Ge Ge7 1 0.500000 0.084309 0.208245 1\n Ge Ge8 1 0.500000 0.416282 0.292175 1\n Ge Ge9 1 0.500000 0.740610 0.375444 1\n Ge Ge10 1 0.500000 0.022187 0.463344 1\n Ge Ge11 1 0.500000 0.479556 0.054541 1\n Ge Ge12 1 0.500000 0.753958 0.126311 1\n Ge Ge13 1 0.500000 0.009450 0.124547 1\n Ge Ge14 1 0.500000 0.333638 0.207800 1\n Ge Ge15 1 0.500000 0.665720 0.291759 1\n Ge Ge16 1 0.500000 0.996073 0.373699 1\n Ge Ge17 1 0.500000 0.270521 0.445489 1\n Ge Ge18 1 0.500000 0.727837 0.036662 1\n Ge Ge19 1 0.000000 0.059380 0.075252 1\n Ge Ge20 1 0.000000 0.416174 0.164408 1\n Ge Ge21 1 0.000000 0.749399 0.250418 1\n Ge Ge22 1 0.000000 0.082149 0.333289 1\n Ge Ge23 1 0.000000 0.412429 0.423290 1\n Ge Ge24 1 0.000000 0.888065 0.494595 1\n", "surface_energy": 0.963352765232503, "surface_energy_EV_PER_ANG2": 0.060127753038185947, "tasks": { "OUC": 186, "slab": 680 } }, { "area_fraction": 0.36985893927340907, "initial_structure": "# generated using pymatgen\ndata_Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06598279\n_cell_length_b 16.76425994\n_cell_length_c 26.02862798\n_cell_angle_alpha 105.37049047\n_cell_angle_beta 89.99999844\n_cell_angle_gamma 90.00000242\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge\n_chemical_formula_sum Ge36\n_cell_volume 1710.73507643\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.000000 0.270839 0.729167 1\n Ge Ge2 1 0.000000 0.604172 0.395834 1\n Ge Ge3 1 0.000000 0.437505 0.562501 1\n Ge Ge4 1 0.000000 0.993060 0.340278 1\n Ge Ge5 1 0.000000 0.826393 0.506944 1\n Ge Ge6 1 0.000000 0.659727 0.673611 1\n Ge Ge7 1 0.000000 0.381948 0.284721 1\n Ge Ge8 1 0.000000 0.215281 0.451388 1\n Ge Ge9 1 0.000000 0.048615 0.618055 1\n Ge Ge10 1 0.500000 0.034719 0.298612 1\n Ge Ge11 1 0.500000 0.868052 0.465279 1\n Ge Ge12 1 0.500000 0.701385 0.631945 1\n Ge Ge13 1 0.500000 0.923607 0.743056 1\n Ge Ge14 1 0.500000 0.256940 0.409722 1\n Ge Ge15 1 0.500000 0.090273 0.576389 1\n Ge Ge16 1 0.500000 0.645828 0.354166 1\n Ge Ge17 1 0.500000 0.479161 0.520833 1\n Ge Ge18 1 0.500000 0.312495 0.687499 1\n Ge Ge19 1 0.500000 0.798615 0.368055 1\n Ge Ge20 1 0.500000 0.631948 0.534721 1\n Ge Ge21 1 0.500000 0.465281 0.701388 1\n Ge Ge22 1 0.500000 0.187505 0.312501 1\n Ge Ge23 1 0.500000 0.020839 0.479167 1\n Ge Ge24 1 0.500000 0.854172 0.645834 1\n Ge Ge25 1 0.500000 0.576393 0.256944 1\n Ge Ge26 1 0.500000 0.409727 0.423611 1\n Ge Ge27 1 0.500000 0.243060 0.590278 1\n Ge Ge28 1 0.000000 0.840273 0.326389 1\n Ge Ge29 1 0.000000 0.673607 0.493056 1\n Ge Ge30 1 0.000000 0.506940 0.659722 1\n Ge Ge31 1 0.000000 0.229161 0.270833 1\n Ge Ge32 1 0.000000 0.062495 0.437499 1\n Ge Ge33 1 0.000000 0.895828 0.604166 1\n Ge Ge34 1 0.000000 0.451385 0.381945 1\n Ge Ge35 1 0.000000 0.284719 0.548612 1\n Ge Ge36 1 0.000000 0.118052 0.715279 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06598279\n_cell_length_b 16.76425994\n_cell_length_c 26.02862798\n_cell_angle_alpha 105.37049047\n_cell_angle_beta 89.99999844\n_cell_angle_gamma 90.00000242\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge\n_chemical_formula_sum Ge36\n_cell_volume 1710.73507643\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.000000 0.213499 0.704164 1\n Ge Ge2 1 1.000000 0.603012 0.400391 1\n Ge Ge3 1 0.000001 0.440736 0.568194 1\n Ge Ge4 1 1.000000 0.010097 0.331139 1\n Ge Ge5 1 1.000000 0.824859 0.502795 1\n Ge Ge6 1 1.000000 0.639037 0.661713 1\n Ge Ge7 1 1.000000 0.428138 0.284050 1\n Ge Ge8 1 0.000001 0.214917 0.451457 1\n Ge Ge9 1 0.000001 0.052443 0.613972 1\n Ge Ge10 1 0.500000 0.040454 0.277673 1\n Ge Ge11 1 0.500000 0.861757 0.457629 1\n Ge Ge12 1 0.500000 0.715041 0.642122 1\n Ge Ge13 1 0.499999 0.996313 0.741381 1\n Ge Ge14 1 0.500001 0.260997 0.412488 1\n Ge Ge15 1 0.500001 0.086311 0.569220 1\n Ge Ge16 1 0.500000 0.623782 0.348477 1\n Ge Ge17 1 0.500001 0.484856 0.527809 1\n Ge Ge18 1 0.500000 0.294240 0.687199 1\n Ge Ge19 1 0.500000 0.784802 0.357785 1\n Ge Ge20 1 0.500000 0.638173 0.542265 1\n Ge Ge21 1 0.500000 0.459372 0.722125 1\n Ge Ge22 1 0.500000 0.205744 0.312840 1\n Ge Ge23 1 0.500000 0.015150 0.472285 1\n Ge Ge24 1 0.500000 0.876118 0.651482 1\n Ge Ge25 1 0.500000 0.503767 0.258587 1\n Ge Ge26 1 0.500000 0.413794 0.430881 1\n Ge Ge27 1 0.500000 0.239077 0.587566 1\n Ge Ge28 1 1.000000 0.861047 0.338453 1\n Ge Ge29 1 0.000000 0.675124 0.497135 1\n Ge Ge30 1 1.000000 0.489963 0.668832 1\n Ge Ge31 1 0.000000 0.286678 0.295969 1\n Ge Ge32 1 0.000000 0.059226 0.431828 1\n Ge Ge33 1 1.000000 0.896936 0.599557 1\n Ge Ge34 1 1.000000 0.447525 0.386054 1\n Ge Ge35 1 0.999999 0.285064 0.548566 1\n Ge Ge36 1 0.999999 0.071952 0.715918 1\n", "surface_energy": 0.9106519288756401, "surface_energy_EV_PER_ANG2": 0.0568384254027309, "tasks": { "OUC": 2739, "slab": 2825 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06706042\n_cell_length_b 12.20166822\n_cell_length_c 34.51119636\n_cell_angle_alpha 89.99571747\n_cell_angle_beta 89.99913597\n_cell_angle_gamma 90.00040508\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge\n_chemical_formula_sum Ge36\n_cell_volume 1712.61541653\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.000003 0.444432 0.944448 1\n Ge Ge2 1 0.999991 0.888891 0.888886 1\n Ge Ge3 1 0.999994 0.999996 0.500000 1\n Ge Ge4 1 0.999995 0.333329 0.833334 1\n Ge Ge5 1 0.000003 0.777766 0.777781 1\n Ge Ge6 1 0.999992 0.222224 0.722220 1\n Ge Ge7 1 0.999994 0.666663 0.666667 1\n Ge Ge8 1 0.000003 0.111099 0.611115 1\n Ge Ge9 1 0.999992 0.555557 0.555553 1\n Ge Ge10 1 0.500005 0.666671 0.791666 1\n Ge Ge11 1 0.500009 0.111109 0.736114 1\n Ge Ge12 1 0.499997 0.222234 0.847219 1\n Ge Ge13 1 0.499997 0.555568 0.680552 1\n Ge Ge14 1 0.500006 0.000004 0.625000 1\n Ge Ge15 1 0.500008 0.444443 0.569447 1\n Ge Ge16 1 0.499997 0.888901 0.513885 1\n Ge Ge17 1 0.500006 0.333337 0.958333 1\n Ge Ge18 1 0.500008 0.777776 0.902780 1\n Ge Ge19 1 0.500003 0.611099 0.861115 1\n Ge Ge20 1 0.499992 0.055557 0.805553 1\n Ge Ge21 1 0.499994 0.166663 0.916667 1\n Ge Ge22 1 0.499994 0.499996 0.750000 1\n Ge Ge23 1 0.500003 0.944432 0.694448 1\n Ge Ge24 1 0.499991 0.388891 0.638886 1\n Ge Ge25 1 0.499995 0.833329 0.583334 1\n Ge Ge26 1 0.500003 0.277766 0.527781 1\n Ge Ge27 1 0.499992 0.722224 0.972220 1\n Ge Ge28 1 0.999997 0.388901 0.763885 1\n Ge Ge29 1 0.000006 0.833337 0.708333 1\n Ge Ge30 1 0.000008 0.944443 0.819447 1\n Ge Ge31 1 0.000008 0.277776 0.652780 1\n Ge Ge32 1 0.999997 0.722234 0.597219 1\n Ge Ge33 1 0.000005 0.166671 0.541666 1\n Ge Ge34 1 0.000009 0.611109 0.986114 1\n Ge Ge35 1 0.999997 0.055568 0.930552 1\n Ge Ge36 1 0.000006 0.500004 0.875000 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06706042\n_cell_length_b 12.20166822\n_cell_length_c 34.51119636\n_cell_angle_alpha 89.99571747\n_cell_angle_beta 89.99913597\n_cell_angle_gamma 90.00040508\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge\n_chemical_formula_sum Ge36\n_cell_volume 1712.61541653\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.999954 0.449778 0.946694 1\n Ge Ge2 1 0.999989 0.899000 0.891834 1\n Ge Ge3 1 0.000034 0.007356 0.488948 1\n Ge Ge4 1 0.999985 0.331570 0.833472 1\n Ge Ge5 1 0.000010 0.779458 0.778093 1\n Ge Ge6 1 0.000005 0.222053 0.722194 1\n Ge Ge7 1 0.000013 0.667465 0.665027 1\n Ge Ge8 1 0.000021 0.112300 0.611316 1\n Ge Ge9 1 0.000029 0.565933 0.542363 1\n Ge Ge10 1 0.500005 0.666781 0.791118 1\n Ge Ge11 1 0.500001 0.111259 0.736566 1\n Ge Ge12 1 0.499977 0.221483 0.848377 1\n Ge Ge13 1 0.500012 0.557046 0.680037 1\n Ge Ge14 1 0.500022 0.998655 0.624722 1\n Ge Ge15 1 0.500027 0.465791 0.569319 1\n Ge Ge16 1 0.500031 0.936078 0.523788 1\n Ge Ge17 1 0.499946 0.331560 0.944616 1\n Ge Ge18 1 0.499991 0.783480 0.902495 1\n Ge Ge19 1 0.499998 0.612579 0.861352 1\n Ge Ge20 1 0.499970 0.054064 0.806115 1\n Ge Ge21 1 0.499966 0.145417 0.916880 1\n Ge Ge22 1 0.500008 0.499828 0.749576 1\n Ge Ge23 1 0.500010 0.944448 0.694952 1\n Ge Ge24 1 0.500013 0.389631 0.637795 1\n Ge Ge25 1 0.500019 0.827664 0.583651 1\n Ge Ge26 1 0.500019 0.279558 0.541559 1\n Ge Ge27 1 0.499992 0.674786 0.962280 1\n Ge Ge28 1 0.000002 0.388936 0.763864 1\n Ge Ge29 1 0.000009 0.831801 0.708015 1\n Ge Ge30 1 0.999969 0.943669 0.821159 1\n Ge Ge31 1 0.000012 0.279479 0.652623 1\n Ge Ge32 1 0.000007 0.712140 0.594349 1\n Ge Ge33 1 0.000017 0.161208 0.539302 1\n Ge Ge34 1 0.999981 0.603540 0.997054 1\n Ge Ge35 1 0.999963 0.045325 0.943797 1\n Ge Ge36 1 0.999990 0.498877 0.874697 1\n", "surface_energy": 1.0182699396416182, "surface_energy_EV_PER_ANG2": 0.06355541362068225, "tasks": { "OUC": 663, "slab": 682 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06743943\n_cell_length_b 9.09404648\n_cell_length_c 31.76742622\n_cell_angle_alpha 86.72076013\n_cell_angle_beta 86.32946852\n_cell_angle_gamma 77.07755270\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge\n_chemical_formula_sum Ge24\n_cell_volume 1141.83983607\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.666666 0.411458 0.255208 1\n Ge Ge2 1 0.333334 0.036459 0.296875 1\n Ge Ge3 1 0.000000 0.536458 0.463542 1\n Ge Ge4 1 0.000000 0.661458 0.338542 1\n Ge Ge5 1 0.666666 0.286458 0.380208 1\n Ge Ge6 1 0.333334 0.911459 0.421875 1\n Ge Ge7 1 0.916666 0.755208 0.411458 1\n Ge Ge8 1 0.583334 0.380209 0.453125 1\n Ge Ge9 1 0.250000 0.130208 0.369792 1\n Ge Ge10 1 0.250000 0.005208 0.494792 1\n Ge Ge11 1 0.916666 0.880208 0.286458 1\n Ge Ge12 1 0.583334 0.505209 0.328125 1\n Ge Ge13 1 0.666666 0.161458 0.505208 1\n Ge Ge14 1 0.333334 0.786459 0.546875 1\n Ge Ge15 1 0.000000 0.286458 0.713542 1\n Ge Ge16 1 0.000000 0.411458 0.588542 1\n Ge Ge17 1 0.666666 0.036458 0.630208 1\n Ge Ge18 1 0.333334 0.661459 0.671875 1\n Ge Ge19 1 0.916666 0.505208 0.661458 1\n Ge Ge20 1 0.583334 0.130209 0.703125 1\n Ge Ge21 1 0.250000 0.880208 0.619792 1\n Ge Ge22 1 0.250000 0.755208 0.744792 1\n Ge Ge23 1 0.916666 0.630208 0.536458 1\n Ge Ge24 1 0.583334 0.255209 0.578125 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06743943\n_cell_length_b 9.09404648\n_cell_length_c 31.76742622\n_cell_angle_alpha 86.72076013\n_cell_angle_beta 86.32946852\n_cell_angle_gamma 77.07755270\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge\n_chemical_formula_sum Ge24\n_cell_volume 1141.83983607\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.721542 0.294252 0.262733 1\n Ge Ge2 1 0.298122 0.110300 0.293273 1\n Ge Ge3 1 0.998710 0.539459 0.463382 1\n Ge Ge4 1 0.001552 0.665824 0.330927 1\n Ge Ge5 1 0.660041 0.298239 0.381905 1\n Ge Ge6 1 0.335682 0.908946 0.419708 1\n Ge Ge7 1 0.921141 0.750396 0.407308 1\n Ge Ge8 1 0.581415 0.382487 0.454932 1\n Ge Ge9 1 0.244161 0.139634 0.372271 1\n Ge Ge10 1 0.251266 0.004346 0.493653 1\n Ge Ge11 1 0.895706 0.924688 0.283626 1\n Ge Ge12 1 0.591533 0.495300 0.321595 1\n Ge Ge13 1 0.665854 0.162272 0.506353 1\n Ge Ge14 1 0.335409 0.784124 0.545072 1\n Ge Ge15 1 0.020859 0.242051 0.716349 1\n Ge Ge16 1 0.995543 0.416235 0.592678 1\n Ge Ge17 1 0.672410 0.026944 0.627741 1\n Ge Ge18 1 0.324931 0.671366 0.678424 1\n Ge Ge19 1 0.914894 0.500914 0.669076 1\n Ge Ge20 1 0.618406 0.056422 0.706716 1\n Ge Ge21 1 0.256566 0.868400 0.618115 1\n Ge Ge22 1 0.195118 0.872525 0.737252 1\n Ge Ge23 1 0.918087 0.627194 0.536603 1\n Ge Ge24 1 0.581052 0.257682 0.580309 1\n", "surface_energy": 1.054106531798364, "surface_energy_EV_PER_ANG2": 0.06579215787543191, "tasks": { "OUC": 2654, "slab": 2705 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06781136\n_cell_length_b 7.04552083\n_cell_length_c 21.13476266\n_cell_angle_alpha 80.40993447\n_cell_angle_beta 84.47758930\n_cell_angle_gamma 73.22101380\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge\n_chemical_formula_sum Ge12\n_cell_volume 571.082329289\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.510417 0.489583 0.489583 1\n Ge Ge2 1 0.010417 0.656250 0.322917 1\n Ge Ge3 1 0.260417 0.072917 0.406250 1\n Ge Ge4 1 0.572917 0.593750 0.260417 1\n Ge Ge5 1 0.822917 0.010417 0.343750 1\n Ge Ge6 1 0.072917 0.427083 0.427083 1\n Ge Ge7 1 0.260417 0.739583 0.739583 1\n Ge Ge8 1 0.760417 0.906250 0.572917 1\n Ge Ge9 1 0.010417 0.322917 0.656250 1\n Ge Ge10 1 0.322917 0.843750 0.510417 1\n Ge Ge11 1 0.572917 0.260417 0.593750 1\n Ge Ge12 1 0.822917 0.677083 0.677083 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06781136\n_cell_length_b 7.04552083\n_cell_length_c 21.13476266\n_cell_angle_alpha 80.40993447\n_cell_angle_beta 84.47758930\n_cell_angle_gamma 73.22101380\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge\n_chemical_formula_sum Ge12\n_cell_volume 571.082329289\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.509907 0.491689 0.488497 1\n Ge Ge2 1 0.006722 0.669206 0.317351 1\n Ge Ge3 1 0.261089 0.070182 0.407642 1\n Ge Ge4 1 0.617498 0.477741 0.287263 1\n Ge Ge5 1 0.802622 0.055129 0.339628 1\n Ge Ge6 1 0.071828 0.431337 0.425008 1\n Ge Ge7 1 0.215836 0.855592 0.712737 1\n Ge Ge8 1 0.761506 0.901996 0.574992 1\n Ge Ge9 1 0.030712 0.278205 0.660372 1\n Ge Ge10 1 0.323427 0.841644 0.511503 1\n Ge Ge11 1 0.572245 0.263152 0.592358 1\n Ge Ge12 1 0.826612 0.664127 0.682649 1\n", "surface_energy": 1.0506981308093006, "surface_energy_EV_PER_ANG2": 0.06557942220857986, "tasks": { "OUC": 2694, "slab": 2715 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06752286\n_cell_length_b 4.06752286\n_cell_length_c 39.85473677\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge\n_chemical_formula_sum Ge12\n_cell_volume 571.04532767\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.333334 0.666668 0.083330 1\n Ge Ge2 1 0.000000 0.000000 0.249997 1\n Ge Ge3 1 0.666666 0.333332 0.166664 1\n Ge Ge4 1 0.666666 0.333332 0.229170 1\n Ge Ge5 1 0.333334 0.666668 0.145836 1\n Ge Ge6 1 0.000000 0.000000 0.062503 1\n Ge Ge7 1 0.333334 0.666668 0.333330 1\n Ge Ge8 1 0.000000 0.000000 0.499997 1\n Ge Ge9 1 0.666666 0.333332 0.416664 1\n Ge Ge10 1 0.666666 0.333332 0.479170 1\n Ge Ge11 1 0.333334 0.666668 0.395836 1\n Ge Ge12 1 0.000000 0.000000 0.312503 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06752286\n_cell_length_b 4.06752286\n_cell_length_c 39.85473677\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge\n_chemical_formula_sum Ge12\n_cell_volume 571.04532767\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.333334 0.666668 0.081614 1\n Ge Ge2 1 0.000000 0.000000 0.249881 1\n Ge Ge3 1 0.666666 0.333332 0.165917 1\n Ge Ge4 1 0.666666 0.333332 0.228839 1\n Ge Ge5 1 0.333334 0.666668 0.145101 1\n Ge Ge6 1 0.000000 0.000000 0.062184 1\n Ge Ge7 1 0.333334 0.666668 0.333661 1\n Ge Ge8 1 0.000000 0.000000 0.500316 1\n Ge Ge9 1 0.666666 0.333332 0.417399 1\n Ge Ge10 1 0.666666 0.333332 0.480886 1\n Ge Ge11 1 0.333334 0.666668 0.396583 1\n Ge Ge12 1 0.000000 0.000000 0.312619 1\n", "surface_energy": 1.1085377348367664, "surface_energy_EV_PER_ANG2": 0.06918948650932495, "tasks": { "OUC": 167, "slab": 644 } } ], "weighted_surface_energy": 0.90538871120063, "weighted_surface_energy_EV_PER_ANG2": 0.05650992117876385 }, { "e_above_hull": 0.03002964690476162, "material_id": "mp-157", "polymorph": 1, "pretty_formula": "P", "shape_factor": 5.23769964870317, "spacegroup": { "number": 64, "symbol": "Ccme" }, "surface_anisotropy": 0.05256842564423961, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55400100\n_cell_length_b 5.84962631\n_cell_length_c 25.42939338\n_cell_angle_alpha 93.67219219\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P16\n_cell_volume 676.02793678\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.086486 0.760412 0.050694 1\n P P2 1 0.913514 0.114588 0.074306 1\n P P3 1 0.586486 0.177088 0.011806 1\n P P4 1 0.413514 0.697912 0.113194 1\n P P5 1 0.086486 0.635412 0.175694 1\n P P6 1 0.913514 0.989588 0.199306 1\n P P7 1 0.586486 0.052088 0.136806 1\n P P8 1 0.413514 0.572912 0.238194 1\n P P9 1 0.086486 0.510412 0.300694 1\n P P10 1 0.913514 0.864588 0.324306 1\n P P11 1 0.586486 0.927088 0.261806 1\n P P12 1 0.413514 0.447912 0.363194 1\n P P13 1 0.086486 0.385412 0.425694 1\n P P14 1 0.913514 0.739588 0.449306 1\n P P15 1 0.586486 0.802088 0.386806 1\n P P16 1 0.413514 0.322912 0.488194 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55400100\n_cell_length_b 5.84962631\n_cell_length_c 25.42939338\n_cell_angle_alpha 93.67219219\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P16\n_cell_volume 676.02793678\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.173581 0.807740 0.045400 1\n P P2 1 0.828114 0.128296 0.068972 1\n P P3 1 0.499447 0.022192 0.011305 1\n P P4 1 0.419648 0.714873 0.115355 1\n P P5 1 0.081779 0.642093 0.175177 1\n P P6 1 0.919598 0.995212 0.201125 1\n P P7 1 0.582039 0.060327 0.140734 1\n P P8 1 0.409932 0.573293 0.237145 1\n P P9 1 0.080402 0.504788 0.298875 1\n P P10 1 0.918221 0.857907 0.324823 1\n P P11 1 0.590068 0.926707 0.262855 1\n P P12 1 0.417961 0.439673 0.359266 1\n P P13 1 0.171886 0.371704 0.431028 1\n P P14 1 0.826419 0.692260 0.454600 1\n P P15 1 0.580352 0.785127 0.384645 1\n P P16 1 0.500553 0.477808 0.488695 1\n", "surface_energy": 0.6554854096233244, "surface_energy_EV_PER_ANG2": 0.04091218321302394, "tasks": { "OUC": 891, "slab": 1113 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55387000\n_cell_length_b 22.68450201\n_cell_length_c 26.45563800\n_cell_angle_alpha 98.38247104\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P64\n_cell_volume 2703.73162134\n_cell_formula_units_Z 64\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.086474 0.452776 0.119097 1\n P P2 1 0.086474 0.952776 0.056597 1\n P P3 1 0.913526 0.047224 0.068403 1\n P P4 1 0.913526 0.547224 0.005903 1\n P P5 1 0.586474 0.047224 0.005903 1\n P P6 1 0.586474 0.547224 0.068403 1\n P P7 1 0.413526 0.452776 0.056597 1\n P P8 1 0.413526 0.952776 0.119097 1\n P P9 1 0.086474 0.202776 0.025347 1\n P P10 1 0.086474 0.702776 0.087847 1\n P P11 1 0.913526 0.297224 0.037153 1\n P P12 1 0.913526 0.797224 0.099653 1\n P P13 1 0.586474 0.297224 0.099653 1\n P P14 1 0.586474 0.797224 0.037153 1\n P P15 1 0.413526 0.202776 0.087847 1\n P P16 1 0.413526 0.702776 0.025347 1\n P P17 1 0.086474 0.452776 0.244097 1\n P P18 1 0.086474 0.952776 0.181597 1\n P P19 1 0.913526 0.047224 0.193403 1\n P P20 1 0.913526 0.547224 0.130903 1\n P P21 1 0.586474 0.047224 0.130903 1\n P P22 1 0.586474 0.547224 0.193403 1\n P P23 1 0.413526 0.452776 0.181597 1\n P P24 1 0.413526 0.952776 0.244097 1\n P P25 1 0.086474 0.202776 0.150347 1\n P P26 1 0.086474 0.702776 0.212847 1\n P P27 1 0.913526 0.297224 0.162153 1\n P P28 1 0.913526 0.797224 0.224653 1\n P P29 1 0.586474 0.297224 0.224653 1\n P P30 1 0.586474 0.797224 0.162153 1\n P P31 1 0.413526 0.202776 0.212847 1\n P P32 1 0.413526 0.702776 0.150347 1\n P P33 1 0.086474 0.452776 0.369097 1\n P P34 1 0.086474 0.952776 0.306597 1\n P P35 1 0.913526 0.047224 0.318403 1\n P P36 1 0.913526 0.547224 0.255903 1\n P P37 1 0.586474 0.047224 0.255903 1\n P P38 1 0.586474 0.547224 0.318403 1\n P P39 1 0.413526 0.452776 0.306597 1\n P P40 1 0.413526 0.952776 0.369097 1\n P P41 1 0.086474 0.202776 0.275347 1\n P P42 1 0.086474 0.702776 0.337847 1\n P P43 1 0.913526 0.297224 0.287153 1\n P P44 1 0.913526 0.797224 0.349653 1\n P P45 1 0.586474 0.297224 0.349653 1\n P P46 1 0.586474 0.797224 0.287153 1\n P P47 1 0.413526 0.202776 0.337847 1\n P P48 1 0.413526 0.702776 0.275347 1\n P P49 1 0.086474 0.452776 0.494097 1\n P P50 1 0.086474 0.952776 0.431597 1\n P P51 1 0.913526 0.047224 0.443403 1\n P P52 1 0.913526 0.547224 0.380903 1\n P P53 1 0.586474 0.047224 0.380903 1\n P P54 1 0.586474 0.547224 0.443403 1\n P P55 1 0.413526 0.452776 0.431597 1\n P P56 1 0.413526 0.952776 0.494097 1\n P P57 1 0.086474 0.202776 0.400347 1\n P P58 1 0.086474 0.702776 0.462847 1\n P P59 1 0.913526 0.297224 0.412153 1\n P P60 1 0.913526 0.797224 0.474653 1\n P P61 1 0.586474 0.297224 0.474653 1\n P P62 1 0.586474 0.797224 0.412153 1\n P P63 1 0.413526 0.202776 0.462847 1\n P P64 1 0.413526 0.702776 0.400347 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55387000\n_cell_length_b 22.68450201\n_cell_length_c 26.45563800\n_cell_angle_alpha 98.38247104\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P64\n_cell_volume 2703.73162134\n_cell_formula_units_Z 64\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.078844 0.460843 0.120182 1\n P P2 1 0.175738 0.969175 0.049894 1\n P P3 1 0.830415 0.054953 0.064731 1\n P P4 1 0.997816 0.515434 0.011330 1\n P P5 1 0.502184 0.015434 0.011330 1\n P P6 1 0.669585 0.554953 0.064731 1\n P P7 1 0.324262 0.469175 0.049894 1\n P P8 1 0.421156 0.960843 0.120182 1\n P P9 1 0.186691 0.224072 0.017728 1\n P P10 1 0.096835 0.704024 0.088976 1\n P P11 1 0.808466 0.275479 0.024133 1\n P P12 1 0.906321 0.796637 0.100541 1\n P P13 1 0.593679 0.296637 0.100541 1\n P P14 1 0.691534 0.775479 0.024133 1\n P P15 1 0.403165 0.204024 0.088976 1\n P P16 1 0.313309 0.724072 0.017728 1\n P P17 1 0.090056 0.452641 0.242076 1\n P P18 1 0.082270 0.956186 0.180110 1\n P P19 1 0.920816 0.050936 0.196376 1\n P P20 1 0.916447 0.553462 0.136037 1\n P P21 1 0.583553 0.053462 0.136037 1\n P P22 1 0.579184 0.550936 0.196376 1\n P P23 1 0.417730 0.456186 0.180110 1\n P P24 1 0.409944 0.952641 0.242076 1\n P P25 1 0.077554 0.203089 0.151029 1\n P P26 1 0.088940 0.702906 0.212638 1\n P P27 1 0.919001 0.297262 0.162905 1\n P P28 1 0.914377 0.797352 0.224475 1\n P P29 1 0.585623 0.297352 0.224475 1\n P P30 1 0.580999 0.797262 0.162905 1\n P P31 1 0.411060 0.202906 0.212638 1\n P P32 1 0.422446 0.703089 0.151029 1\n P P33 1 0.083553 0.446538 0.363963 1\n P P34 1 0.079184 0.949064 0.303624 1\n P P35 1 0.917730 0.043814 0.319890 1\n P P36 1 0.909944 0.547359 0.257924 1\n P P37 1 0.590056 0.047359 0.257924 1\n P P38 1 0.582270 0.543814 0.319890 1\n P P39 1 0.420816 0.449064 0.303624 1\n P P40 1 0.416447 0.946538 0.363963 1\n P P41 1 0.085623 0.202648 0.275525 1\n P P42 1 0.080999 0.702738 0.337095 1\n P P43 1 0.911060 0.297094 0.287362 1\n P P44 1 0.922446 0.796911 0.348971 1\n P P45 1 0.577554 0.296911 0.348971 1\n P P46 1 0.588940 0.797094 0.287362 1\n P P47 1 0.419001 0.202738 0.337095 1\n P P48 1 0.414377 0.702648 0.275525 1\n P P49 1 0.002184 0.484566 0.488670 1\n P P50 1 0.169585 0.945047 0.435269 1\n P P51 1 0.824262 0.030825 0.450106 1\n P P52 1 0.921156 0.539157 0.379818 1\n P P53 1 0.578844 0.039157 0.379818 1\n P P54 1 0.675738 0.530825 0.450106 1\n P P55 1 0.330415 0.445047 0.435269 1\n P P56 1 0.497816 0.984566 0.488670 1\n P P57 1 0.093679 0.203363 0.399459 1\n P P58 1 0.191534 0.724521 0.475867 1\n P P59 1 0.903165 0.295976 0.411024 1\n P P60 1 0.813309 0.775928 0.482272 1\n P P61 1 0.686691 0.275928 0.482272 1\n P P62 1 0.596835 0.795976 0.411024 1\n P P63 1 0.308466 0.224521 0.475867 1\n P P64 1 0.406321 0.703363 0.399459 1\n", "surface_energy": 0.7260771342780197, "surface_energy_EV_PER_ANG2": 0.04531817231666526, "tasks": { "OUC": 893, "slab": 1165 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 22.68442039\n_cell_length_b 5.62626634\n_cell_length_c 32.11129720\n_cell_angle_alpha 91.44148986\n_cell_angle_beta 96.89461946\n_cell_angle_gamma 85.08705863\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P96\n_cell_volume 4053.27623384\n_cell_formula_units_Z 96\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.548963 0.265065 0.164719 1\n P P2 1 0.049132 0.435735 0.125507 1\n P P3 1 0.044852 0.085450 0.202694 1\n P P4 1 0.547124 0.925322 0.246401 1\n P P5 1 0.988273 0.582042 0.011311 1\n P P6 1 0.538687 0.578461 0.071531 1\n P P7 1 0.953825 0.571720 0.129455 1\n P P8 1 0.448251 0.743562 0.086077 1\n P P9 1 0.454383 0.407792 0.170327 1\n P P10 1 0.951018 0.236449 0.210941 1\n P P11 1 0.448445 0.188057 0.010254 1\n P P12 1 0.932654 0.881383 0.040881 1\n P P13 1 0.949453 0.951740 0.110478 1\n P P14 1 0.452067 0.132855 0.077408 1\n P P15 1 0.451902 0.792573 0.155591 1\n P P16 1 0.951953 0.623716 0.198297 1\n P P17 1 0.452882 0.459049 0.239017 1\n P P18 1 0.949934 0.286561 0.044882 1\n P P19 1 0.546049 0.211018 0.095525 1\n P P20 1 0.044754 0.341930 0.056727 1\n P P21 1 0.044970 0.041512 0.133674 1\n P P22 1 0.546579 0.877934 0.177304 1\n P P23 1 0.046290 0.705469 0.220005 1\n P P24 1 0.499568 0.472988 0.006574 1\n P P25 1 0.796326 0.349732 0.145478 1\n P P26 1 0.296788 0.502400 0.095115 1\n P P27 1 0.297636 0.176256 0.182907 1\n P P28 1 0.795786 0.008427 0.226543 1\n P P29 1 0.293951 0.842901 0.028757 1\n P P30 1 0.766939 0.596753 0.036678 1\n P P31 1 0.706353 0.831037 0.066280 1\n P P32 1 0.199178 0.959075 0.027264 1\n P P33 1 0.201749 0.657538 0.104544 1\n P P34 1 0.701868 0.484936 0.150937 1\n P P35 1 0.203464 0.317677 0.189744 1\n P P36 1 0.701763 0.159458 0.234481 1\n P P37 1 0.700751 0.866828 0.134298 1\n P P38 1 0.198303 0.054201 0.095604 1\n P P39 1 0.204088 0.699236 0.173760 1\n P P40 1 0.701120 0.544067 0.219772 1\n P P41 1 0.252679 0.164795 0.989646 1\n P P42 1 0.698319 0.221952 0.052063 1\n P P43 1 0.795357 0.960043 0.157472 1\n P P44 1 0.294089 0.124140 0.113486 1\n P P45 1 0.298301 0.789635 0.196576 1\n P P46 1 0.795634 0.624616 0.241228 1\n P P47 1 0.309775 0.424610 0.027423 1\n P P48 1 0.789686 0.283732 0.076053 1\n P P49 1 0.551749 0.256438 0.413923 1\n P P50 1 0.046175 0.428280 0.370545 1\n P P51 1 0.067346 0.118617 0.459119 1\n P P52 1 0.551555 0.811943 0.489746 1\n P P53 1 0.048982 0.763551 0.289059 1\n P P54 1 0.545617 0.592208 0.329673 1\n P P55 1 0.950868 0.564265 0.374494 1\n P P56 1 0.451037 0.734935 0.335281 1\n P P57 1 0.461313 0.421539 0.428469 1\n P P58 1 0.011727 0.417958 0.488689 1\n P P59 1 0.452876 0.074678 0.253599 1\n P P60 1 0.955148 0.914550 0.297306 1\n P P61 1 0.955030 0.958488 0.366326 1\n P P62 1 0.453421 0.122066 0.322696 1\n P P63 1 0.453951 0.788982 0.404475 1\n P P64 1 0.955246 0.658070 0.443273 1\n P P65 1 0.500432 0.527012 0.493426 1\n P P66 1 0.953710 0.294531 0.279995 1\n P P67 1 0.548098 0.207427 0.344409 1\n P P68 1 0.048047 0.376284 0.301703 1\n P P69 1 0.050547 0.048260 0.389522 1\n P P70 1 0.547933 0.867145 0.422592 1\n P P71 1 0.050066 0.713439 0.455118 1\n P P72 1 0.547118 0.540951 0.260983 1\n P P73 1 0.798251 0.342462 0.395456 1\n P P74 1 0.298132 0.515064 0.349063 1\n P P75 1 0.293647 0.168963 0.433719 1\n P P76 1 0.800822 0.040925 0.472736 1\n P P77 1 0.298237 0.840542 0.265519 1\n P P78 1 0.796536 0.682323 0.310256 1\n P P79 1 0.702364 0.823744 0.317093 1\n P P80 1 0.204214 0.991573 0.273457 1\n P P81 1 0.203674 0.650268 0.354522 1\n P P82 1 0.703212 0.497600 0.404885 1\n P P83 1 0.233061 0.403247 0.463323 1\n P P84 1 0.706049 0.157099 0.471243 1\n P P85 1 0.705911 0.875860 0.386514 1\n P P86 1 0.204643 0.039957 0.342528 1\n P P87 1 0.210314 0.716268 0.423947 1\n P P88 1 0.690225 0.575390 0.472577 1\n P P89 1 0.204366 0.375384 0.258772 1\n P P90 1 0.701699 0.210365 0.303424 1\n P P91 1 0.801697 0.945799 0.404396 1\n P P92 1 0.299249 0.133172 0.365702 1\n P P93 1 0.301681 0.778048 0.447937 1\n P P94 1 0.747321 0.835205 0.510354 1\n P P95 1 0.298880 0.455933 0.280228 1\n P P96 1 0.795912 0.300764 0.326240 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 2 ], "structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 22.68442039\n_cell_length_b 5.62626634\n_cell_length_c 32.11129720\n_cell_angle_alpha 91.44148986\n_cell_angle_beta 96.89461946\n_cell_angle_gamma 85.08705863\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P96\n_cell_volume 4053.27623384\n_cell_formula_units_Z 96\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.548945 0.265065 0.164701 1\n P P2 1 0.049112 0.435882 0.125530 1\n P P3 1 0.044896 0.085470 0.202727 1\n P P4 1 0.547137 0.925329 0.246409 1\n P P5 1 0.988303 0.581988 0.011306 1\n P P6 1 0.538685 0.578368 0.071530 1\n P P7 1 0.953740 0.571519 0.129425 1\n P P8 1 0.448258 0.743493 0.086080 1\n P P9 1 0.454346 0.407781 0.170320 1\n P P10 1 0.951040 0.236472 0.210952 1\n P P11 1 0.448424 0.188048 0.010237 1\n P P12 1 0.932636 0.881304 0.040906 1\n P P13 1 0.949482 0.951632 0.110503 1\n P P14 1 0.452062 0.132770 0.077409 1\n P P15 1 0.451911 0.792651 0.155602 1\n P P16 1 0.951885 0.623701 0.198278 1\n P P17 1 0.452892 0.459065 0.239024 1\n P P18 1 0.949911 0.286678 0.044881 1\n P P19 1 0.546016 0.211001 0.095532 1\n P P20 1 0.044767 0.342070 0.056735 1\n P P21 1 0.044986 0.041488 0.133708 1\n P P22 1 0.546579 0.877937 0.177301 1\n P P23 1 0.046228 0.705526 0.219966 1\n P P24 1 0.499571 0.472983 0.006578 1\n P P25 1 0.796349 0.349818 0.145484 1\n P P26 1 0.296769 0.502493 0.095079 1\n P P27 1 0.297613 0.176149 0.182882 1\n P P28 1 0.795765 0.008593 0.226552 1\n P P29 1 0.293929 0.843065 0.028761 1\n P P30 1 0.766944 0.596662 0.036669 1\n P P31 1 0.706293 0.830990 0.066299 1\n P P32 1 0.199152 0.959062 0.027263 1\n P P33 1 0.201762 0.657680 0.104549 1\n P P34 1 0.701896 0.485003 0.150972 1\n P P35 1 0.203494 0.317577 0.189728 1\n P P36 1 0.701747 0.159536 0.234485 1\n P P37 1 0.700765 0.866879 0.134325 1\n P P38 1 0.198288 0.053916 0.095618 1\n P P39 1 0.204095 0.699175 0.173753 1\n P P40 1 0.701107 0.544146 0.219763 1\n P P41 1 0.252644 0.164509 0.989627 1\n P P42 1 0.698339 0.222003 0.052085 1\n P P43 1 0.795395 0.960214 0.157493 1\n P P44 1 0.294062 0.124163 0.113470 1\n P P45 1 0.298287 0.789541 0.196569 1\n P P46 1 0.795616 0.624672 0.241208 1\n P P47 1 0.309767 0.424522 0.027426 1\n P P48 1 0.789679 0.283693 0.076046 1\n P P49 1 0.551742 0.256507 0.413920 1\n P P50 1 0.046260 0.428481 0.370575 1\n P P51 1 0.067364 0.118696 0.459094 1\n P P52 1 0.551576 0.811952 0.489763 1\n P P53 1 0.048960 0.763528 0.289048 1\n P P54 1 0.545654 0.592219 0.329680 1\n P P55 1 0.950888 0.564118 0.374471 1\n P P56 1 0.451055 0.734935 0.335299 1\n P P57 1 0.461315 0.421632 0.428470 1\n P P58 1 0.011697 0.418012 0.488694 1\n P P59 1 0.452863 0.074671 0.253591 1\n P P60 1 0.955104 0.914530 0.297273 1\n P P61 1 0.955014 0.958512 0.366292 1\n P P62 1 0.453421 0.122063 0.322699 1\n P P63 1 0.453984 0.788999 0.404468 1\n P P64 1 0.955233 0.657930 0.443265 1\n P P65 1 0.500429 0.527017 0.493422 1\n P P66 1 0.953772 0.294474 0.280034 1\n P P67 1 0.548089 0.207349 0.344398 1\n P P68 1 0.048115 0.376299 0.301722 1\n P P69 1 0.050518 0.048368 0.389497 1\n P P70 1 0.547938 0.867230 0.422591 1\n P P71 1 0.050089 0.713322 0.455119 1\n P P72 1 0.547108 0.540935 0.260976 1\n P P73 1 0.798238 0.342320 0.395451 1\n P P74 1 0.298104 0.514997 0.349028 1\n P P75 1 0.293707 0.169010 0.433700 1\n P P76 1 0.800848 0.040938 0.472737 1\n P P77 1 0.298253 0.840464 0.265515 1\n P P78 1 0.796506 0.682423 0.310272 1\n P P79 1 0.702387 0.823851 0.317118 1\n P P80 1 0.204235 0.991407 0.273448 1\n P P81 1 0.203651 0.650182 0.354516 1\n P P82 1 0.703231 0.497507 0.404921 1\n P P83 1 0.233056 0.403338 0.463332 1\n P P84 1 0.706071 0.156935 0.471239 1\n P P85 1 0.705938 0.875837 0.386530 1\n P P86 1 0.204605 0.039786 0.342507 1\n P P87 1 0.210321 0.716307 0.423954 1\n P P88 1 0.690233 0.575478 0.472574 1\n P P89 1 0.204384 0.375328 0.258792 1\n P P90 1 0.701713 0.210459 0.303431 1\n P P91 1 0.801712 0.946084 0.404382 1\n P P92 1 0.299235 0.133121 0.365675 1\n P P93 1 0.301661 0.777997 0.447915 1\n P P94 1 0.747356 0.835491 0.510373 1\n P P95 1 0.298893 0.455854 0.280237 1\n P P96 1 0.795905 0.300825 0.326247 1\n", "surface_energy": 0.7349153119349309, "surface_energy_EV_PER_ANG2": 0.04586980800261682, "tasks": { "OUC": 898, "slab": 1521 } }, { "area_fraction": 0.018291077577437236, "initial_structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.30703700\n_cell_length_b 12.11065303\n_cell_length_c 27.32395900\n_cell_angle_alpha 67.91188930\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P24\n_cell_volume 1014.0180077\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.500000 0.084338 0.165666 1\n P P2 1 0.500000 0.000700 0.022826 1\n P P3 1 0.000000 0.897674 0.116962 1\n P P4 1 0.000000 0.081850 0.051602 1\n P P5 1 0.000000 0.628005 0.083905 1\n P P6 1 0.000000 0.434477 0.094437 1\n P P7 1 0.500000 0.395593 0.053706 1\n P P8 1 0.500000 0.624857 0.139402 1\n P P9 1 0.500000 0.105542 0.326682 1\n P P10 1 0.500000 0.894458 0.173318 1\n P P11 1 0.000000 0.907513 0.281024 1\n P P12 1 0.000000 0.092487 0.218976 1\n P P13 1 0.000000 0.590597 0.253235 1\n P P14 1 0.000000 0.409403 0.246765 1\n P P15 1 0.500000 0.429901 0.189140 1\n P P16 1 0.500000 0.570099 0.310860 1\n P P17 1 0.500000 0.999300 0.477174 1\n P P18 1 0.500000 0.915662 0.334334 1\n P P19 1 0.000000 0.918150 0.448398 1\n P P20 1 0.000000 0.102326 0.383038 1\n P P21 1 0.000000 0.565523 0.405563 1\n P P22 1 0.000000 0.371995 0.416095 1\n P P23 1 0.500000 0.375143 0.360598 1\n P P24 1 0.500000 0.604407 0.446294 1\n", "is_reconstructed": false, "miller_index": [ 0, 1, 1 ], "structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.30703700\n_cell_length_b 12.11065303\n_cell_length_c 27.32395900\n_cell_angle_alpha 67.91188930\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P24\n_cell_volume 1014.0180077\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.500000 0.097016 0.166283 1\n P P2 1 0.500000 0.050114 0.016166 1\n P P3 1 0.000000 0.926410 0.108888 1\n P P4 1 0.000000 0.119457 0.050445 1\n P P5 1 0.000000 0.641206 0.081529 1\n P P6 1 0.000000 0.449359 0.088483 1\n P P7 1 0.500000 0.419227 0.045051 1\n P P8 1 0.500000 0.635500 0.137376 1\n P P9 1 0.500000 0.087679 0.333259 1\n P P10 1 0.500000 0.912321 0.166741 1\n P P11 1 0.000000 0.905000 0.278612 1\n P P12 1 0.000000 0.095000 0.221388 1\n P P13 1 0.000000 0.587810 0.256051 1\n P P14 1 0.000000 0.412190 0.243949 1\n P P15 1 0.500000 0.439380 0.185817 1\n P P16 1 0.500000 0.560620 0.314183 1\n P P17 1 0.500000 0.949886 0.483834 1\n P P18 1 0.500000 0.902984 0.333717 1\n P P19 1 0.000000 0.880543 0.449555 1\n P P20 1 0.000000 0.073590 0.391112 1\n P P21 1 0.000000 0.550641 0.411517 1\n P P22 1 0.000000 0.358794 0.418471 1\n P P23 1 0.500000 0.364500 0.362624 1\n P P24 1 0.500000 0.580773 0.454949 1\n", "surface_energy": 0.6150402899589343, "surface_energy_EV_PER_ANG2": 0.038387797282400285, "tasks": { "OUC": 902, "slab": 1166 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.84900619\n_cell_length_b 9.68650618\n_cell_length_c 30.06817374\n_cell_angle_alpha 88.03043557\n_cell_angle_beta 85.11517885\n_cell_angle_gamma 84.46453876\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P40\n_cell_volume 1688.86502218\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.962965 0.649381 0.103003 1\n P P2 1 0.949058 0.203643 0.155768 1\n P P3 1 0.025731 0.749705 0.202726 1\n P P4 1 0.126190 0.496512 0.000834 1\n P P5 1 0.802456 0.135301 0.051145 1\n P P6 1 0.319758 0.116431 0.141787 1\n P P7 1 0.389024 0.642350 0.197045 1\n P P8 1 0.435439 0.205922 0.243000 1\n P P9 1 0.137108 0.023453 0.045215 1\n P P10 1 0.317496 0.536780 0.099243 1\n P P11 1 0.298317 0.921639 0.104886 1\n P P12 1 0.350823 0.440776 0.166436 1\n P P13 1 0.405450 0.012402 0.206675 1\n P P14 1 0.097904 0.874542 0.995115 1\n P P15 1 0.206007 0.367970 0.059874 1\n P P16 1 0.050125 0.690295 0.031157 1\n P P17 1 0.856609 0.310011 0.092043 1\n P P18 1 0.967574 0.849953 0.136177 1\n P P19 1 0.992822 0.395488 0.191419 1\n P P20 1 0.059140 0.947475 0.235196 1\n P P21 1 0.180242 0.383569 0.358213 1\n P P22 1 0.182504 0.963220 0.400757 1\n P P23 1 0.362892 0.476547 0.454785 1\n P P24 1 0.064561 0.294078 0.257000 1\n P P25 1 0.110976 0.857650 0.302955 1\n P P26 1 0.537035 0.850619 0.396997 1\n P P27 1 0.697544 0.364699 0.448855 1\n P P28 1 0.373810 0.003488 0.499166 1\n P P29 1 0.474269 0.750295 0.297274 1\n P P30 1 0.550942 0.296357 0.344232 1\n P P31 1 0.532426 0.650047 0.363823 1\n P P32 1 0.643391 0.189989 0.407957 1\n P P33 1 0.449875 0.809705 0.468843 1\n P P34 1 0.440860 0.552525 0.264804 1\n P P35 1 0.507178 0.104512 0.308581 1\n P P36 1 0.094550 0.487598 0.293325 1\n P P37 1 0.149177 0.059224 0.333564 1\n P P38 1 0.201683 0.578361 0.395114 1\n P P39 1 0.293993 0.132030 0.440126 1\n P P40 1 0.402096 0.625458 0.504885 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.84900619\n_cell_length_b 9.68650618\n_cell_length_c 30.06817374\n_cell_angle_alpha 88.03043557\n_cell_angle_beta 85.11517885\n_cell_angle_gamma 84.46453876\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P40\n_cell_volume 1688.86502218\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.962257 0.649545 0.103100 1\n P P2 1 0.950105 0.204949 0.155867 1\n P P3 1 0.023965 0.748745 0.203017 1\n P P4 1 0.124840 0.497767 0.000813 1\n P P5 1 0.801229 0.136269 0.051566 1\n P P6 1 0.319914 0.116106 0.141853 1\n P P7 1 0.388799 0.643511 0.196955 1\n P P8 1 0.434922 0.204804 0.243038 1\n P P9 1 0.135351 0.023816 0.045750 1\n P P10 1 0.317566 0.537708 0.099118 1\n P P11 1 0.295850 0.921059 0.105271 1\n P P12 1 0.352192 0.441726 0.166308 1\n P P13 1 0.402541 0.011677 0.206800 1\n P P14 1 0.093652 0.876209 0.995442 1\n P P15 1 0.205603 0.368979 0.059769 1\n P P16 1 0.048226 0.691224 0.031350 1\n P P17 1 0.856638 0.311192 0.092233 1\n P P18 1 0.964816 0.849748 0.136562 1\n P P19 1 0.994520 0.396781 0.191362 1\n P P20 1 0.056079 0.946801 0.235481 1\n P P21 1 0.180086 0.383894 0.358147 1\n P P22 1 0.182434 0.962292 0.400882 1\n P P23 1 0.364649 0.476184 0.454250 1\n P P24 1 0.065078 0.295196 0.256962 1\n P P25 1 0.111201 0.856489 0.303045 1\n P P26 1 0.537743 0.850455 0.396900 1\n P P27 1 0.698771 0.363731 0.448434 1\n P P28 1 0.375160 0.002233 0.499187 1\n P P29 1 0.476035 0.751255 0.296983 1\n P P30 1 0.549895 0.295051 0.344133 1\n P P31 1 0.535184 0.650252 0.363438 1\n P P32 1 0.643362 0.188808 0.407767 1\n P P33 1 0.451774 0.808776 0.468650 1\n P P34 1 0.443921 0.553199 0.264519 1\n P P35 1 0.505480 0.103219 0.308638 1\n P P36 1 0.097459 0.488323 0.293200 1\n P P37 1 0.147808 0.058274 0.333692 1\n P P38 1 0.204150 0.578941 0.394729 1\n P P39 1 0.294397 0.131021 0.440231 1\n P P40 1 0.406348 0.623791 0.504558 1\n", "surface_energy": 0.7489937455341212, "surface_energy_EV_PER_ANG2": 0.0467485147538372, "tasks": { "OUC": 889, "slab": 1234 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.30681500\n_cell_length_b 22.89929121\n_cell_length_c 27.32264700\n_cell_angle_alpha 78.52964110\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P48\n_cell_volume 2027.65035062\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.500000 0.085434 0.027504 1\n P P2 1 0.500000 0.536885 0.087076 1\n P P3 1 0.500000 0.437114 0.091215 1\n P P4 1 0.500000 0.947982 0.159186 1\n P P5 1 0.000000 0.422467 0.035924 1\n P P6 1 0.000000 0.958074 0.102941 1\n P P7 1 0.000000 0.058200 0.076708 1\n P P8 1 0.000000 0.547115 0.139696 1\n P P9 1 0.000000 0.314078 0.147158 1\n P P10 1 0.000000 0.791941 0.041559 1\n P P11 1 0.000000 0.235198 0.110512 1\n P P12 1 0.000000 0.695111 0.070734 1\n P P13 1 0.500000 0.258674 0.054697 1\n P P14 1 0.500000 0.722405 0.132057 1\n P P15 1 0.500000 0.353295 0.015201 1\n P P16 1 0.500000 0.816884 0.090288 1\n P P17 1 0.500000 0.041680 0.172279 1\n P P18 1 0.500000 0.547382 0.257295 1\n P P19 1 0.500000 0.452618 0.242705 1\n P P20 1 0.500000 0.958320 0.327721 1\n P P21 1 0.000000 0.454569 0.188068 1\n P P22 1 0.000000 0.953628 0.273840 1\n P P23 1 0.000000 0.046372 0.226160 1\n P P24 1 0.000000 0.545431 0.311932 1\n P P25 1 0.000000 0.288379 0.309481 1\n P P26 1 0.000000 0.802783 0.209711 1\n P P27 1 0.000000 0.197217 0.290289 1\n P P28 1 0.000000 0.711621 0.190519 1\n P P29 1 0.500000 0.201773 0.234191 1\n P P30 1 0.500000 0.700344 0.297836 1\n P P31 1 0.500000 0.299656 0.202164 1\n P P32 1 0.500000 0.798227 0.265809 1\n P P33 1 0.500000 0.052018 0.340814 1\n P P34 1 0.500000 0.562886 0.408785 1\n P P35 1 0.500000 0.463115 0.412924 1\n P P36 1 0.500000 0.914566 0.472496 1\n P P37 1 0.000000 0.452885 0.360304 1\n P P38 1 0.000000 0.941800 0.423292 1\n P P39 1 0.000000 0.041926 0.397059 1\n P P40 1 0.000000 0.577533 0.464076 1\n P P41 1 0.000000 0.304889 0.429266 1\n P P42 1 0.000000 0.764802 0.389488 1\n P P43 1 0.000000 0.208059 0.458441 1\n P P44 1 0.000000 0.685922 0.352842 1\n P P45 1 0.500000 0.183116 0.409712 1\n P P46 1 0.500000 0.646705 0.484799 1\n P P47 1 0.500000 0.277595 0.367943 1\n P P48 1 0.500000 0.741326 0.445303 1\n", "is_reconstructed": false, "miller_index": [ 0, 1, 2 ], "structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.30681500\n_cell_length_b 22.89929121\n_cell_length_c 27.32264700\n_cell_angle_alpha 78.52964110\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P48\n_cell_volume 2027.65035062\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.500000 0.118654 0.034774 1\n P P2 1 0.500000 0.561583 0.092903 1\n P P3 1 0.500000 0.461648 0.106604 1\n P P4 1 0.500000 0.965148 0.152990 1\n P P5 1 0.000000 0.438071 0.051258 1\n P P6 1 0.000000 0.984301 0.096870 1\n P P7 1 0.000000 0.085081 0.082089 1\n P P8 1 0.000000 0.570379 0.146828 1\n P P9 1 0.000000 0.333639 0.161398 1\n P P10 1 0.000000 0.829616 0.036884 1\n P P11 1 0.000000 0.262565 0.115303 1\n P P12 1 0.000000 0.731804 0.056336 1\n P P13 1 0.500000 0.285161 0.060542 1\n P P14 1 0.500000 0.749065 0.122094 1\n P P15 1 0.500000 0.382486 0.024209 1\n P P16 1 0.500000 0.846665 0.089154 1\n P P17 1 0.500000 0.053683 0.176279 1\n P P18 1 0.500000 0.543413 0.262598 1\n P P19 1 0.500000 0.456587 0.237402 1\n P P20 1 0.500000 0.946317 0.323721 1\n P P21 1 0.000000 0.471862 0.179238 1\n P P22 1 0.000000 0.951202 0.268280 1\n P P23 1 0.000000 0.048798 0.231720 1\n P P24 1 0.000000 0.528138 0.320762 1\n P P25 1 0.000000 0.270941 0.320014 1\n P P26 1 0.000000 0.811647 0.213097 1\n P P27 1 0.000000 0.188353 0.286903 1\n P P28 1 0.000000 0.729059 0.179986 1\n P P29 1 0.500000 0.204966 0.230241 1\n P P30 1 0.500000 0.694701 0.284739 1\n P P31 1 0.500000 0.305299 0.215261 1\n P P32 1 0.500000 0.795034 0.269759 1\n P P33 1 0.500000 0.034852 0.347010 1\n P P34 1 0.500000 0.538352 0.393396 1\n P P35 1 0.500000 0.438417 0.407097 1\n P P36 1 0.500000 0.881346 0.465226 1\n P P37 1 0.000000 0.429621 0.353172 1\n P P38 1 0.000000 0.914919 0.417911 1\n P P39 1 0.000000 0.015699 0.403130 1\n P P40 1 0.000000 0.561929 0.448742 1\n P P41 1 0.000000 0.268196 0.443664 1\n P P42 1 0.000000 0.737435 0.384697 1\n P P43 1 0.000000 0.170384 0.463116 1\n P P44 1 0.000000 0.666361 0.338602 1\n P P45 1 0.500000 0.153335 0.410846 1\n P P46 1 0.500000 0.617514 0.475791 1\n P P47 1 0.500000 0.250935 0.377906 1\n P P48 1 0.500000 0.714839 0.439458 1\n", "surface_energy": 0.7260436050972934, "surface_energy_EV_PER_ANG2": 0.04531607958971098, "tasks": { "OUC": 906, "slab": 1259 } }, { "area_fraction": 0.005106627041071355, "initial_structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.68650618\n_cell_length_b 12.10940387\n_cell_length_c 31.11683577\n_cell_angle_alpha 96.31536495\n_cell_angle_beta 92.94298591\n_cell_angle_gamma 110.69331231\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P80\n_cell_volume 3377.73034537\n_cell_formula_units_Z 80\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.632194 0.956182 0.906940 1\n P P2 1 0.148599 0.940551 0.854737 1\n P P3 1 0.710982 0.919893 0.805477 1\n P P4 1 0.553384 0.095334 0.996562 1\n P P5 1 0.089625 0.009640 0.966790 1\n P P6 1 0.608210 0.126337 0.895514 1\n P P7 1 0.171222 0.127017 0.845716 1\n P P8 1 0.698778 0.100730 0.797591 1\n P P9 1 0.260655 0.095082 0.746680 1\n P P10 1 0.076028 0.165753 0.943345 1\n P P11 1 0.437103 0.125480 0.939646 1\n P P12 1 0.973597 0.138113 0.875974 1\n P P13 1 0.500225 0.105248 0.829667 1\n P P14 1 0.066946 0.109312 0.778948 1\n P P15 1 0.914358 0.221555 0.978017 1\n P P16 1 0.729597 0.039334 0.973780 1\n P P17 1 0.228357 0.949009 0.923965 1\n P P18 1 0.825773 0.946649 0.872286 1\n P P19 1 0.336917 0.917575 0.821165 1\n P P20 1 0.903796 0.919260 0.769567 1\n P P21 1 0.357156 0.387295 0.929854 1\n P P22 1 0.852050 0.379921 0.869508 1\n P P23 1 0.417081 0.397652 0.821726 1\n P P24 1 0.973488 0.398659 0.773076 1\n P P25 1 0.752414 0.416539 0.988253 1\n P P26 1 0.732030 0.589313 0.976071 1\n P P27 1 0.301423 0.556954 0.931877 1\n P P28 1 0.880772 0.576294 0.876176 1\n P P29 1 0.421273 0.586021 0.827475 1\n P P30 1 0.980994 0.587697 0.776841 1\n P P31 1 0.678998 0.584069 0.904838 1\n P P32 1 0.227010 0.576941 0.864936 1\n P P33 1 0.785637 0.586046 0.810690 1\n P P34 1 0.326338 0.594544 0.761099 1\n P P35 1 0.110794 0.534019 0.969613 1\n P P36 1 0.527636 0.395041 0.885423 1\n P P37 1 0.064930 0.393040 0.840029 1\n P P38 1 0.614564 0.401487 0.788071 1\n P P39 1 0.528463 0.435078 0.987816 1\n P P40 1 0.915402 0.382582 0.941329 1\n P P41 1 0.328778 0.872983 0.654284 1\n P P42 1 0.891790 0.873663 0.604486 1\n P P43 1 0.423972 0.834247 0.556655 1\n P P44 1 0.239345 0.904918 0.753320 1\n P P45 1 0.801222 0.899270 0.702409 1\n P P46 1 0.351401 0.059449 0.645263 1\n P P47 1 0.867806 0.043818 0.593060 1\n P P48 1 0.410375 0.990360 0.533210 1\n P P49 1 0.946616 0.904666 0.503438 1\n P P50 1 0.789018 0.080107 0.694523 1\n P P51 1 0.163083 0.082425 0.678834 1\n P P52 1 0.674227 0.053351 0.627714 1\n P P53 1 0.271644 0.050991 0.576034 1\n P P54 1 0.770403 0.960666 0.526220 1\n P P55 1 0.596204 0.080740 0.730432 1\n P P56 1 0.433054 0.890688 0.721052 1\n P P57 1 0.999775 0.894752 0.670333 1\n P P58 1 0.526404 0.861887 0.624025 1\n P P59 1 0.062897 0.874520 0.560354 1\n P P60 1 0.585642 0.778445 0.521983 1\n P P61 1 0.078727 0.413979 0.672525 1\n P P62 1 0.619228 0.423706 0.623824 1\n P P63 1 0.198577 0.443046 0.568123 1\n P P64 1 0.767970 0.410687 0.523929 1\n P P65 1 0.519006 0.412303 0.723159 1\n P P66 1 0.526512 0.601341 0.726924 1\n P P67 1 0.082919 0.602348 0.678274 1\n P P68 1 0.647950 0.620079 0.630492 1\n P P69 1 0.142844 0.612705 0.570146 1\n P P70 1 0.747586 0.583461 0.511747 1\n P P71 1 0.435069 0.606960 0.659971 1\n P P72 1 0.972365 0.604959 0.614577 1\n P P73 1 0.584599 0.617418 0.558670 1\n P P74 1 0.971538 0.564922 0.512184 1\n P P75 1 0.885437 0.598513 0.711929 1\n P P76 1 0.272991 0.423059 0.635063 1\n P P77 1 0.821001 0.415931 0.595162 1\n P P78 1 0.389207 0.465981 0.530387 1\n P P79 1 0.173663 0.405456 0.738900 1\n P P80 1 0.714363 0.413954 0.689309 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.68650618\n_cell_length_b 12.10940387\n_cell_length_c 31.11683577\n_cell_angle_alpha 96.31536495\n_cell_angle_beta 92.94298591\n_cell_angle_gamma 110.69331231\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P80\n_cell_volume 3377.73034537\n_cell_formula_units_Z 80\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.636682 0.985265 0.908087 1\n P P2 1 0.161429 0.957454 0.857535 1\n P P3 1 0.710879 0.930217 0.807393 1\n P P4 1 0.586917 0.162460 0.994547 1\n P P5 1 0.120314 0.052086 0.969192 1\n P P6 1 0.622203 0.155631 0.892555 1\n P P7 1 0.173709 0.138816 0.843994 1\n P P8 1 0.704842 0.110374 0.795226 1\n P P9 1 0.256200 0.092498 0.744369 1\n P P10 1 0.087445 0.195150 0.941128 1\n P P11 1 0.453120 0.165525 0.935879 1\n P P12 1 0.977362 0.153583 0.874172 1\n P P13 1 0.509110 0.123254 0.826790 1\n P P14 1 0.064499 0.109366 0.777182 1\n P P15 1 0.930853 0.249499 0.978010 1\n P P16 1 0.738726 0.073235 0.974201 1\n P P17 1 0.256508 0.985365 0.926682 1\n P P18 1 0.826660 0.963703 0.874416 1\n P P19 1 0.349228 0.935320 0.823414 1\n P P20 1 0.901199 0.919877 0.772054 1\n P P21 1 0.370389 0.414350 0.932676 1\n P P22 1 0.862065 0.400172 0.871336 1\n P P23 1 0.424295 0.411176 0.824127 1\n P P24 1 0.976069 0.402814 0.775224 1\n P P25 1 0.758102 0.437891 0.990518 1\n P P26 1 0.749706 0.614424 0.976237 1\n P P27 1 0.311624 0.581430 0.931787 1\n P P28 1 0.891002 0.596251 0.875733 1\n P P29 1 0.427772 0.598655 0.826274 1\n P P30 1 0.982136 0.590665 0.774963 1\n P P31 1 0.691163 0.605815 0.905299 1\n P P32 1 0.235992 0.595472 0.864106 1\n P P33 1 0.791307 0.596858 0.809608 1\n P P34 1 0.326737 0.595532 0.759363 1\n P P35 1 0.123338 0.558805 0.970514 1\n P P36 1 0.538971 0.416274 0.888004 1\n P P37 1 0.074489 0.409327 0.842538 1\n P P38 1 0.619877 0.410657 0.790448 1\n P P39 1 0.541434 0.469210 0.990718 1\n P P40 1 0.925331 0.407600 0.943269 1\n P P41 1 0.326291 0.861184 0.656006 1\n P P42 1 0.877797 0.844369 0.607445 1\n P P43 1 0.412555 0.804850 0.558872 1\n P P44 1 0.243800 0.907502 0.755631 1\n P P45 1 0.795158 0.889626 0.704774 1\n P P46 1 0.338571 0.042546 0.642465 1\n P P47 1 0.863318 0.014735 0.591913 1\n P P48 1 0.379686 0.947914 0.530808 1\n P P49 1 0.913083 0.837540 0.505453 1\n P P50 1 0.789121 0.069783 0.692607 1\n P P51 1 0.150772 0.064680 0.676585 1\n P P52 1 0.673340 0.036297 0.625584 1\n P P53 1 0.243493 0.014635 0.573317 1\n P P54 1 0.761274 0.926765 0.525799 1\n P P55 1 0.598801 0.080123 0.727945 1\n P P56 1 0.435501 0.890634 0.722818 1\n P P57 1 0.990890 0.876746 0.673210 1\n P P58 1 0.522639 0.846417 0.625827 1\n P P59 1 0.046880 0.834475 0.564121 1\n P P60 1 0.569147 0.750501 0.521990 1\n P P61 1 0.072228 0.401345 0.673726 1\n P P62 1 0.608998 0.403749 0.624267 1\n P P63 1 0.188376 0.418570 0.568213 1\n P P64 1 0.750294 0.385576 0.523763 1\n P P65 1 0.517864 0.409335 0.725037 1\n P P66 1 0.523931 0.597186 0.724776 1\n P P67 1 0.075705 0.588824 0.675873 1\n P P68 1 0.637935 0.599828 0.628664 1\n P P69 1 0.129611 0.585650 0.567324 1\n P P70 1 0.741898 0.562109 0.509482 1\n P P71 1 0.425510 0.590673 0.657462 1\n P P72 1 0.961030 0.583726 0.611996 1\n P P73 1 0.574670 0.592400 0.556730 1\n P P74 1 0.958567 0.530790 0.509282 1\n P P75 1 0.880124 0.589343 0.709552 1\n P P76 1 0.264009 0.404528 0.635893 1\n P P77 1 0.808836 0.394185 0.594701 1\n P P78 1 0.376663 0.441195 0.529486 1\n P P79 1 0.173264 0.404468 0.740636 1\n P P80 1 0.708693 0.403142 0.690391 1\n", "surface_energy": 0.6762955706115655, "surface_energy_EV_PER_ANG2": 0.042211051359505945, "tasks": { "OUC": 909, "slab": 1516 } }, { "area_fraction": 0.02743721380580022, "initial_structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.30697100\n_cell_length_b 5.84955102\n_cell_length_c 27.32374600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.41955622\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P12\n_cell_volume 507.002703868\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.627320 0.254639 0.161787 1\n P P2 1 0.408609 0.817219 0.034865 1\n P P3 1 0.941828 0.883657 0.083175 1\n P P4 1 0.133556 0.267110 0.106972 1\n P P5 1 0.569654 0.139307 0.322303 1\n P P6 1 0.430346 0.860693 0.177697 1\n P P7 1 0.908671 0.817343 0.231794 1\n P P8 1 0.091329 0.182657 0.268206 1\n P P9 1 0.591391 0.182781 0.465135 1\n P P10 1 0.372680 0.745361 0.338213 1\n P P11 1 0.866444 0.732890 0.393028 1\n P P12 1 0.058172 0.116343 0.416825 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.30697100\n_cell_length_b 5.84955102\n_cell_length_c 27.32374600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.41955622\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P12\n_cell_volume 507.002703868\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.639566 0.279132 0.162949 1\n P P2 1 0.436650 0.873301 0.031472 1\n P P3 1 0.963380 0.926762 0.080341 1\n P P4 1 0.152199 0.304397 0.108356 1\n P P5 1 0.558976 0.117950 0.324310 1\n P P6 1 0.441024 0.882050 0.175690 1\n P P7 1 0.911904 0.823809 0.229257 1\n P P8 1 0.088096 0.176191 0.270743 1\n P P9 1 0.563350 0.126698 0.468528 1\n P P10 1 0.360434 0.720868 0.337051 1\n P P11 1 0.847801 0.695603 0.391644 1\n P P12 1 0.036620 0.073238 0.419659 1\n", "surface_energy": 0.621191654425137, "surface_energy_EV_PER_ANG2": 0.03877173527149449, "tasks": { "OUC": 904, "slab": 1130 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.22110300\n_cell_length_b 8.02782430\n_cell_length_c 22.50506538\n_cell_angle_alpha 91.44148986\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P48\n_cell_volume 2026.63820722\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.094494 0.804494 0.027247 1\n P P2 1 0.094494 0.137828 0.193914 1\n P P3 1 0.094494 0.471161 0.110580 1\n P P4 1 0.905506 0.528839 0.139420 1\n P P5 1 0.905506 0.862172 0.056086 1\n P P6 1 0.905506 0.195506 0.222753 1\n P P7 1 0.905506 0.804494 0.152247 1\n P P8 1 0.905506 0.137828 0.068914 1\n P P9 1 0.905506 0.471161 0.235580 1\n P P10 1 0.094494 0.862172 0.181086 1\n P P11 1 0.094494 0.195506 0.097753 1\n P P12 1 0.094494 0.528839 0.014420 1\n P P13 1 0.594494 0.971161 0.235580 1\n P P14 1 0.594494 0.304494 0.152247 1\n P P15 1 0.594494 0.637828 0.068914 1\n P P16 1 0.405506 0.695506 0.097753 1\n P P17 1 0.405506 0.028839 0.014420 1\n P P18 1 0.405506 0.362172 0.181086 1\n P P19 1 0.405506 0.637828 0.193914 1\n P P20 1 0.405506 0.971161 0.110580 1\n P P21 1 0.405506 0.304494 0.027247 1\n P P22 1 0.594494 0.695506 0.222753 1\n P P23 1 0.594494 0.028839 0.139420 1\n P P24 1 0.594494 0.362172 0.056086 1\n P P25 1 0.094494 0.804494 0.277247 1\n P P26 1 0.094494 0.137828 0.443914 1\n P P27 1 0.094494 0.471161 0.360580 1\n P P28 1 0.905506 0.528839 0.389420 1\n P P29 1 0.905506 0.862172 0.306086 1\n P P30 1 0.905506 0.195506 0.472753 1\n P P31 1 0.905506 0.804494 0.402247 1\n P P32 1 0.905506 0.137828 0.318914 1\n P P33 1 0.905506 0.471161 0.485580 1\n P P34 1 0.094494 0.862172 0.431086 1\n P P35 1 0.094494 0.195506 0.347753 1\n P P36 1 0.094494 0.528839 0.264420 1\n P P37 1 0.594494 0.971161 0.485580 1\n P P38 1 0.594494 0.304494 0.402247 1\n P P39 1 0.594494 0.637828 0.318914 1\n P P40 1 0.405506 0.695506 0.347753 1\n P P41 1 0.405506 0.028839 0.264420 1\n P P42 1 0.405506 0.362172 0.431086 1\n P P43 1 0.405506 0.637828 0.443914 1\n P P44 1 0.405506 0.971161 0.360580 1\n P P45 1 0.405506 0.304494 0.277247 1\n P P46 1 0.594494 0.695506 0.472753 1\n P P47 1 0.594494 0.028839 0.389420 1\n P P48 1 0.594494 0.362172 0.306086 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 2 ], "structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.22110300\n_cell_length_b 8.02782430\n_cell_length_c 22.50506538\n_cell_angle_alpha 91.44148986\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P48\n_cell_volume 2026.63820722\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.058513 0.865446 0.026180 1\n P P2 1 0.096296 0.156757 0.195053 1\n P P3 1 0.082460 0.511223 0.117410 1\n P P4 1 0.895396 0.562132 0.146557 1\n P P5 1 0.892565 0.921218 0.076042 1\n P P6 1 0.901893 0.197051 0.216813 1\n P P7 1 0.901781 0.834603 0.170981 1\n P P8 1 0.884437 0.190573 0.089113 1\n P P9 1 0.902444 0.473222 0.238965 1\n P P10 1 0.095420 0.877647 0.184617 1\n P P11 1 0.075663 0.234206 0.097232 1\n P P12 1 0.116424 0.621635 0.031303 1\n P P13 1 0.597556 0.973222 0.238965 1\n P P14 1 0.598219 0.334603 0.170981 1\n P P15 1 0.615563 0.690573 0.089113 1\n P P16 1 0.424337 0.734206 0.097232 1\n P P17 1 0.383576 0.121635 0.031303 1\n P P18 1 0.404580 0.377647 0.184617 1\n P P19 1 0.403704 0.656757 0.195053 1\n P P20 1 0.417540 0.011223 0.117410 1\n P P21 1 0.441487 0.365446 0.026180 1\n P P22 1 0.598107 0.697051 0.216813 1\n P P23 1 0.604604 0.062132 0.146557 1\n P P24 1 0.607435 0.421218 0.076042 1\n P P25 1 0.098107 0.802949 0.283187 1\n P P26 1 0.107435 0.078782 0.423958 1\n P P27 1 0.104604 0.437868 0.353443 1\n P P28 1 0.917540 0.488777 0.382590 1\n P P29 1 0.903704 0.843243 0.304947 1\n P P30 1 0.941487 0.134554 0.473820 1\n P P31 1 0.924337 0.765794 0.402768 1\n P P32 1 0.904580 0.122353 0.315383 1\n P P33 1 0.883576 0.378365 0.468697 1\n P P34 1 0.115563 0.809427 0.410887 1\n P P35 1 0.098219 0.165397 0.329019 1\n P P36 1 0.097556 0.526778 0.261035 1\n P P37 1 0.616424 0.878365 0.468697 1\n P P38 1 0.575663 0.265794 0.402768 1\n P P39 1 0.595420 0.622353 0.315383 1\n P P40 1 0.401781 0.665397 0.329019 1\n P P41 1 0.402444 0.026778 0.261035 1\n P P42 1 0.384437 0.309427 0.410887 1\n P P43 1 0.392565 0.578782 0.423958 1\n P P44 1 0.395396 0.937868 0.353443 1\n P P45 1 0.401893 0.302949 0.283187 1\n P P46 1 0.558513 0.634554 0.473820 1\n P P47 1 0.582460 0.988777 0.382590 1\n P P48 1 0.596296 0.343243 0.304947 1\n", "surface_energy": 0.6800951508710309, "surface_energy_EV_PER_ANG2": 0.042448202517145234, "tasks": { "OUC": 905, "slab": 1133 } }, { "area_fraction": 0.10855460681073911, "initial_structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.62801836\n_cell_length_b 12.55418319\n_cell_length_c 29.12810501\n_cell_angle_alpha 92.01145091\n_cell_angle_beta 95.01721170\n_cell_angle_gamma 97.97475985\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P48\n_cell_volume 2028.0109268\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.853524 0.117554 0.782052 1\n P P2 1 0.184279 0.204753 0.698263 1\n P P3 1 0.509254 0.032981 0.860399 1\n P P4 1 0.519866 0.294282 0.616749 1\n P P5 1 0.878635 0.392042 0.535597 1\n P P6 1 0.353879 0.984940 0.983600 1\n P P7 1 0.132836 0.375939 0.717104 1\n P P8 1 0.467044 0.464860 0.635870 1\n P P9 1 0.796458 0.288436 0.800424 1\n P P10 1 0.811848 0.557402 0.548539 1\n P P11 1 0.153431 0.119260 0.971142 1\n P P12 1 0.465560 0.201308 0.882703 1\n P P13 1 0.749279 0.360276 0.731991 1\n P P14 1 0.079195 0.447969 0.648770 1\n P P15 1 0.409746 0.273079 0.814056 1\n P P16 1 0.434261 0.530453 0.565382 1\n P P17 1 0.725965 0.106040 0.976718 1\n P P18 1 0.084363 0.181253 0.900437 1\n P P19 1 0.902161 0.044695 0.850146 1\n P P20 1 0.235304 0.132538 0.766753 1\n P P21 1 0.595940 0.968191 0.928936 1\n P P22 1 0.570128 0.219959 0.684675 1\n P P23 1 0.904610 0.306725 0.601908 1\n P P24 1 0.250730 0.405557 0.515508 1\n P P25 1 0.515990 0.659559 0.738823 1\n P P26 1 0.860545 0.744669 0.655863 1\n P P27 1 0.183504 0.576822 0.823168 1\n P P28 1 0.195650 0.837552 0.576104 1\n P P29 1 0.525060 0.508070 0.992634 1\n P P30 1 0.853239 0.497085 0.902993 1\n P P31 1 0.128648 0.748916 0.840191 1\n P P32 1 0.471611 0.830874 0.757858 1\n P P33 1 0.798478 0.665456 0.921190 1\n P P34 1 0.807183 0.915777 0.675180 1\n P P35 1 0.144807 0.004144 0.598132 1\n P P36 1 0.478565 0.004367 0.508858 1\n P P37 1 0.085505 0.816664 0.771218 1\n P P38 1 0.422267 0.900620 0.689010 1\n P P39 1 0.741891 0.737100 0.853230 1\n P P40 1 0.758484 0.999946 0.609618 1\n P P41 1 0.200750 0.076534 0.532600 1\n P P42 1 0.430676 0.630604 0.942407 1\n P P43 1 0.902099 0.674275 0.724699 1\n P P44 1 0.248568 0.758293 0.642732 1\n P P45 1 0.568011 0.592418 0.808467 1\n P P46 1 0.565822 0.874689 0.555823 1\n P P47 1 0.805641 0.434858 0.970725 1\n P P48 1 0.238712 0.500216 0.890757 1\n", "is_reconstructed": false, "miller_index": [ 1, 2, 1 ], "structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.62801836\n_cell_length_b 12.55418319\n_cell_length_c 29.12810501\n_cell_angle_alpha 92.01145091\n_cell_angle_beta 95.01721170\n_cell_angle_gamma 97.97475985\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P48\n_cell_volume 2028.0109268\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.854182 0.117377 0.783905 1\n P P2 1 0.179980 0.205523 0.698958 1\n P P3 1 0.495457 0.028605 0.859026 1\n P P4 1 0.519196 0.293696 0.617404 1\n P P5 1 0.881306 0.388360 0.536409 1\n P P6 1 0.403959 0.008965 0.987850 1\n P P7 1 0.129626 0.376380 0.718086 1\n P P8 1 0.467716 0.464054 0.636733 1\n P P9 1 0.796128 0.288891 0.801212 1\n P P10 1 0.816157 0.553929 0.548995 1\n P P11 1 0.161066 0.137089 0.974137 1\n P P12 1 0.456881 0.197672 0.881626 1\n P P13 1 0.745336 0.359690 0.732637 1\n P P14 1 0.079668 0.447141 0.649411 1\n P P15 1 0.408489 0.273377 0.813925 1\n P P16 1 0.437836 0.527718 0.565838 1\n P P17 1 0.739467 0.111396 0.965472 1\n P P18 1 0.079600 0.184034 0.901143 1\n P P19 1 0.894150 0.043805 0.851993 1\n P P20 1 0.234448 0.132632 0.767146 1\n P P21 1 0.588165 0.960156 0.927693 1\n P P22 1 0.565717 0.218950 0.685249 1\n P P23 1 0.904109 0.305076 0.603105 1\n P P24 1 0.254510 0.401007 0.516790 1\n P P25 1 0.519498 0.660820 0.739240 1\n P P26 1 0.857830 0.747741 0.655936 1\n P P27 1 0.185965 0.574913 0.822614 1\n P P28 1 0.189893 0.838505 0.575865 1\n P P29 1 0.531989 0.502364 0.992562 1\n P P30 1 0.853403 0.494465 0.902388 1\n P P31 1 0.131712 0.746510 0.840509 1\n P P32 1 0.469593 0.831758 0.757712 1\n P P33 1 0.802222 0.662065 0.921330 1\n P P34 1 0.803854 0.918835 0.675228 1\n P P35 1 0.141296 0.005003 0.597311 1\n P P36 1 0.464801 0.004017 0.507085 1\n P P37 1 0.084923 0.816947 0.771784 1\n P P38 1 0.419131 0.901345 0.689076 1\n P P39 1 0.745101 0.735252 0.853676 1\n P P40 1 0.755174 0.000578 0.608927 1\n P P41 1 0.186700 0.075889 0.531046 1\n P P42 1 0.433657 0.625743 0.942563 1\n P P43 1 0.904071 0.675697 0.724570 1\n P P44 1 0.244750 0.759973 0.642516 1\n P P45 1 0.570555 0.592181 0.808239 1\n P P46 1 0.559180 0.875877 0.554972 1\n P P47 1 0.813030 0.430455 0.970030 1\n P P48 1 0.238525 0.497547 0.890078 1\n", "surface_energy": 0.6200047117794283, "surface_energy_EV_PER_ANG2": 0.038697652135132245, "tasks": { "OUC": 910, "slab": 1545 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.22110300\n_cell_length_b 5.62626634\n_cell_length_c 22.50506538\n_cell_angle_alpha 71.97667976\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P32\n_cell_volume 1351.09213815\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.108255 0.167713 0.163026 1\n P P2 1 0.107586 0.779808 0.070007 1\n P P3 1 0.909793 0.886107 0.059733 1\n P P4 1 0.910721 0.247875 0.173239 1\n P P5 1 0.892414 0.279808 0.070007 1\n P P6 1 0.891745 0.667713 0.163026 1\n P P7 1 0.090207 0.386107 0.059733 1\n P P8 1 0.089279 0.747875 0.173239 1\n P P9 1 0.580903 0.451780 0.105539 1\n P P10 1 0.594819 0.955420 0.240629 1\n P P11 1 0.458955 0.017449 0.009463 1\n P P12 1 0.398425 0.540493 0.137690 1\n P P13 1 0.419097 0.951780 0.105539 1\n P P14 1 0.405181 0.455420 0.240629 1\n P P15 1 0.601575 0.040493 0.137690 1\n P P16 1 0.541045 0.517449 0.009463 1\n P P17 1 0.090207 0.113893 0.440267 1\n P P18 1 0.089279 0.752125 0.326761 1\n P P19 1 0.891745 0.832287 0.336974 1\n P P20 1 0.892414 0.220192 0.429993 1\n P P21 1 0.910721 0.252125 0.326761 1\n P P22 1 0.909793 0.613893 0.440267 1\n P P23 1 0.108255 0.332287 0.336974 1\n P P24 1 0.107586 0.720192 0.429993 1\n P P25 1 0.601575 0.459507 0.362310 1\n P P26 1 0.541045 0.982551 0.490537 1\n P P27 1 0.405181 0.044580 0.259371 1\n P P28 1 0.419097 0.548220 0.394461 1\n P P29 1 0.398425 0.959507 0.362310 1\n P P30 1 0.458955 0.482551 0.490537 1\n P P31 1 0.580903 0.048220 0.394461 1\n P P32 1 0.594819 0.544580 0.259371 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 1 ], "structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.22110300\n_cell_length_b 5.62626634\n_cell_length_c 22.50506538\n_cell_angle_alpha 71.97667976\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P32\n_cell_volume 1351.09213815\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.108336 0.167775 0.162956 1\n P P2 1 0.107551 0.779809 0.070017 1\n P P3 1 0.909840 0.886039 0.059819 1\n P P4 1 0.910691 0.247599 0.173282 1\n P P5 1 0.892449 0.279809 0.070017 1\n P P6 1 0.891664 0.667775 0.162956 1\n P P7 1 0.090160 0.386039 0.059819 1\n P P8 1 0.089309 0.747599 0.173282 1\n P P9 1 0.580909 0.451790 0.105573 1\n P P10 1 0.594801 0.955402 0.240627 1\n P P11 1 0.458831 0.017353 0.009473 1\n P P12 1 0.398366 0.540388 0.137672 1\n P P13 1 0.419091 0.951790 0.105573 1\n P P14 1 0.405199 0.455402 0.240627 1\n P P15 1 0.601634 0.040388 0.137672 1\n P P16 1 0.541169 0.517353 0.009473 1\n P P17 1 0.090160 0.113961 0.440181 1\n P P18 1 0.089309 0.752401 0.326718 1\n P P19 1 0.891664 0.832225 0.337044 1\n P P20 1 0.892449 0.220191 0.429983 1\n P P21 1 0.910691 0.252401 0.326718 1\n P P22 1 0.909840 0.613961 0.440181 1\n P P23 1 0.108336 0.332225 0.337044 1\n P P24 1 0.107551 0.720191 0.429983 1\n P P25 1 0.601634 0.459612 0.362328 1\n P P26 1 0.541169 0.982647 0.490527 1\n P P27 1 0.405199 0.044598 0.259373 1\n P P28 1 0.419091 0.548210 0.394427 1\n P P29 1 0.398366 0.959612 0.362328 1\n P P30 1 0.458831 0.482647 0.490527 1\n P P31 1 0.580909 0.048210 0.394427 1\n P P32 1 0.594801 0.544598 0.259373 1\n", "surface_energy": 0.9775893157039017, "surface_energy_EV_PER_ANG2": 0.061016328668789276, "tasks": { "OUC": 894, "slab": 1179 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.22198400\n_cell_length_b 4.55395800\n_cell_length_c 26.45576800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P32\n_cell_volume 1352.00730928\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.094452 0.913521 0.062500 1\n P P2 1 0.905548 0.086479 0.062500 1\n P P3 1 0.905548 0.413521 0.000000 1\n P P4 1 0.094452 0.586479 0.000000 1\n P P5 1 0.594452 0.913521 0.000000 1\n P P6 1 0.405548 0.086479 0.000000 1\n P P7 1 0.405548 0.413521 0.062500 1\n P P8 1 0.594452 0.586479 0.062500 1\n P P9 1 0.094452 0.913521 0.187500 1\n P P10 1 0.905548 0.086479 0.187500 1\n P P11 1 0.905548 0.413521 0.125000 1\n P P12 1 0.094452 0.586479 0.125000 1\n P P13 1 0.594452 0.913521 0.125000 1\n P P14 1 0.405548 0.086479 0.125000 1\n P P15 1 0.405548 0.413521 0.187500 1\n P P16 1 0.594452 0.586479 0.187500 1\n P P17 1 0.094452 0.913521 0.312500 1\n P P18 1 0.905548 0.086479 0.312500 1\n P P19 1 0.905548 0.413521 0.250000 1\n P P20 1 0.094452 0.586479 0.250000 1\n P P21 1 0.594452 0.913521 0.250000 1\n P P22 1 0.405548 0.086479 0.250000 1\n P P23 1 0.405548 0.413521 0.312500 1\n P P24 1 0.594452 0.586479 0.312500 1\n P P25 1 0.094452 0.913521 0.437500 1\n P P26 1 0.905548 0.086479 0.437500 1\n P P27 1 0.905548 0.413521 0.375000 1\n P P28 1 0.094452 0.586479 0.375000 1\n P P29 1 0.594452 0.913521 0.375000 1\n P P30 1 0.405548 0.086479 0.375000 1\n P P31 1 0.405548 0.413521 0.437500 1\n P P32 1 0.594452 0.586479 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.22198400\n_cell_length_b 4.55395800\n_cell_length_c 26.45576800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P32\n_cell_volume 1352.00730928\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.092648 0.904460 0.063440 1\n P P2 1 0.907352 0.095540 0.063440 1\n P P3 1 0.948674 0.310761 0.989665 1\n P P4 1 0.051326 0.689239 0.989665 1\n P P5 1 0.551326 0.810761 0.989665 1\n P P6 1 0.448674 0.189239 0.989665 1\n P P7 1 0.407352 0.404460 0.063440 1\n P P8 1 0.592648 0.595540 0.063440 1\n P P9 1 0.094480 0.912644 0.187265 1\n P P10 1 0.905520 0.087356 0.187265 1\n P P11 1 0.905719 0.421043 0.125697 1\n P P12 1 0.094281 0.578957 0.125697 1\n P P13 1 0.594281 0.921043 0.125697 1\n P P14 1 0.405719 0.078957 0.125697 1\n P P15 1 0.405520 0.412644 0.187265 1\n P P16 1 0.594480 0.587356 0.187265 1\n P P17 1 0.094281 0.921043 0.311803 1\n P P18 1 0.905719 0.078957 0.311803 1\n P P19 1 0.905520 0.412644 0.250235 1\n P P20 1 0.094480 0.587356 0.250235 1\n P P21 1 0.594480 0.912644 0.250235 1\n P P22 1 0.405520 0.087356 0.250235 1\n P P23 1 0.405719 0.421043 0.311803 1\n P P24 1 0.594281 0.578957 0.311803 1\n P P25 1 0.051326 0.810761 0.447835 1\n P P26 1 0.948674 0.189239 0.447835 1\n P P27 1 0.907352 0.404460 0.374060 1\n P P28 1 0.092648 0.595540 0.374060 1\n P P29 1 0.592648 0.904460 0.374060 1\n P P30 1 0.407352 0.095540 0.374060 1\n P P31 1 0.448674 0.310761 0.447835 1\n P P32 1 0.551326 0.689239 0.447835 1\n", "surface_energy": 0.7763394379807207, "surface_energy_EV_PER_ANG2": 0.04845529870819735, "tasks": { "OUC": 895, "slab": 1107 } }, { "area_fraction": 0.3200443154865427, "initial_structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.30702400\n_cell_length_b 7.41264634\n_cell_length_c 28.36221898\n_cell_angle_alpha 86.73454381\n_cell_angle_beta 86.65777177\n_cell_angle_gamma 77.11080112\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P16\n_cell_volume 675.903946877\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.932195 0.899291 0.236320 1\n P P2 1 0.183915 0.517536 0.114634 1\n P P3 1 0.527993 0.464991 0.479024 1\n P P4 1 0.684722 0.274537 0.356020 1\n P P5 1 0.315278 0.225463 0.143980 1\n P P6 1 0.472007 0.035009 0.020976 1\n P P7 1 0.816085 0.982464 0.385366 1\n P P8 1 0.067805 0.600709 0.263680 1\n P P9 1 0.901153 0.094054 0.103639 1\n P P10 1 0.132404 0.264911 0.470282 1\n P P11 1 0.400874 0.852664 0.345588 1\n P P12 1 0.650151 0.476630 0.223068 1\n P P13 1 0.349849 0.023370 0.276932 1\n P P14 1 0.599126 0.647336 0.154412 1\n P P15 1 0.867596 0.235089 0.029718 1\n P P16 1 0.098847 0.405946 0.396361 1\n", "is_reconstructed": false, "miller_index": [ 0, 2, 1 ], "structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.30702400\n_cell_length_b 7.41264634\n_cell_length_c 28.36221898\n_cell_angle_alpha 86.73454381\n_cell_angle_beta 86.65777177\n_cell_angle_gamma 77.11080112\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P16\n_cell_volume 675.903946877\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.932002 0.899584 0.236413 1\n P P2 1 0.183987 0.517372 0.114655 1\n P P3 1 0.528135 0.464709 0.479021 1\n P P4 1 0.684655 0.274766 0.355924 1\n P P5 1 0.315345 0.225234 0.144076 1\n P P6 1 0.471865 0.035291 0.020979 1\n P P7 1 0.816013 0.982628 0.385345 1\n P P8 1 0.067998 0.600416 0.263587 1\n P P9 1 0.901248 0.093851 0.103654 1\n P P10 1 0.132464 0.264703 0.470368 1\n P P11 1 0.401006 0.852352 0.345635 1\n P P12 1 0.650350 0.476367 0.222933 1\n P P13 1 0.349650 0.023633 0.277067 1\n P P14 1 0.598994 0.647648 0.154365 1\n P P15 1 0.867536 0.235297 0.029632 1\n P P16 1 0.098752 0.406149 0.396346 1\n", "surface_energy": 0.5729472130959958, "surface_energy_EV_PER_ANG2": 0.035760553948935306, "tasks": { "OUC": 907, "slab": 1124 } }, { "area_fraction": 0.00774633829666399, "initial_structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.30697100\n_cell_length_b 4.55395800\n_cell_length_c 22.44396700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P8\n_cell_volume 338.001812259\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.500000 0.086479 0.452774 1\n P P2 1 0.500000 0.913521 0.047226 1\n P P3 1 0.000000 0.586479 0.047226 1\n P P4 1 0.000000 0.413521 0.452774 1\n P P5 1 0.000000 0.086479 0.202774 1\n P P6 1 0.000000 0.913521 0.297226 1\n P P7 1 0.500000 0.586479 0.297226 1\n P P8 1 0.500000 0.413521 0.202774 1\n", "is_reconstructed": false, "miller_index": [ 0, 1, 0 ], "structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.30697100\n_cell_length_b 4.55395800\n_cell_length_c 22.44396700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P8\n_cell_volume 338.001812259\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.500000 0.101709 0.456741 1\n P P2 1 0.500000 0.898291 0.043259 1\n P P3 1 0.000000 0.601709 0.043259 1\n P P4 1 0.000000 0.398291 0.456741 1\n P P5 1 0.000000 0.086983 0.202777 1\n P P6 1 0.000000 0.913017 0.297223 1\n P P7 1 0.500000 0.586983 0.297223 1\n P P8 1 0.500000 0.413017 0.202777 1\n", "surface_energy": 0.8690253754892218, "surface_energy_EV_PER_ANG2": 0.05424030017573231, "tasks": { "OUC": 903, "slab": 1075 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.41184073\n_cell_length_b 7.41184073\n_cell_length_c 31.11683577\n_cell_angle_alpha 91.92260376\n_cell_angle_beta 91.92260376\n_cell_angle_gamma 98.39584082\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P40\n_cell_volume 1688.86502218\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.455561 0.266573 0.095674 1\n P P2 1 0.905561 0.716573 0.145674 1\n P P3 1 0.355561 0.166573 0.195674 1\n P P4 1 0.805561 0.616573 0.245674 1\n P P5 1 0.005561 0.816573 0.045674 1\n P P6 1 0.894439 0.083427 0.054326 1\n P P7 1 0.344439 0.533427 0.104326 1\n P P8 1 0.794439 0.983427 0.154326 1\n P P9 1 0.244439 0.433427 0.204326 1\n P P10 1 0.444439 0.633427 0.004326 1\n P P11 1 0.091573 0.280561 0.020674 1\n P P12 1 0.541573 0.730561 0.070674 1\n P P13 1 0.991573 0.180561 0.120674 1\n P P14 1 0.441573 0.630561 0.170674 1\n P P15 1 0.891573 0.080561 0.220674 1\n P P16 1 0.358427 0.169439 0.029326 1\n P P17 1 0.808427 0.619439 0.079326 1\n P P18 1 0.258427 0.069439 0.129326 1\n P P19 1 0.708427 0.519439 0.179326 1\n P P20 1 0.158427 0.969439 0.229326 1\n P P21 1 0.705561 0.516573 0.345674 1\n P P22 1 0.155561 0.966573 0.395674 1\n P P23 1 0.605561 0.416573 0.445674 1\n P P24 1 0.055561 0.866573 0.495674 1\n P P25 1 0.255561 0.066573 0.295674 1\n P P26 1 0.144439 0.333427 0.304326 1\n P P27 1 0.594439 0.783427 0.354326 1\n P P28 1 0.044439 0.233427 0.404326 1\n P P29 1 0.494439 0.683427 0.454326 1\n P P30 1 0.694439 0.883427 0.254326 1\n P P31 1 0.341573 0.530561 0.270674 1\n P P32 1 0.791573 0.980561 0.320674 1\n P P33 1 0.241573 0.430561 0.370674 1\n P P34 1 0.691573 0.880561 0.420674 1\n P P35 1 0.141573 0.330561 0.470674 1\n P P36 1 0.608427 0.419439 0.279326 1\n P P37 1 0.058427 0.869439 0.329326 1\n P P38 1 0.508427 0.319439 0.379326 1\n P P39 1 0.958427 0.769439 0.429326 1\n P P40 1 0.408427 0.219439 0.479326 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, 1 ], "structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.41184073\n_cell_length_b 7.41184073\n_cell_length_c 31.11683577\n_cell_angle_alpha 91.92260376\n_cell_angle_beta 91.92260376\n_cell_angle_gamma 98.39584082\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P40\n_cell_volume 1688.86502218\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.464325 0.268519 0.101167 1\n P P2 1 0.879379 0.727605 0.139211 1\n P P3 1 0.356660 0.165036 0.196881 1\n P P4 1 0.804417 0.617894 0.243584 1\n P P5 1 0.933862 0.853642 0.032043 1\n P P6 1 0.930760 0.136391 0.055855 1\n P P7 1 0.320392 0.512396 0.106946 1\n P P8 1 0.790382 0.999909 0.153825 1\n P P9 1 0.242434 0.432226 0.205536 1\n P P10 1 0.389165 0.474164 0.007173 1\n P P11 1 0.151487 0.245062 0.009656 1\n P P12 1 0.468313 0.688064 0.060931 1\n P P13 1 0.008723 0.196233 0.125223 1\n P P14 1 0.427840 0.632432 0.170616 1\n P P15 1 0.888449 0.080834 0.221366 1\n P P16 1 0.430193 0.197298 0.030763 1\n P P17 1 0.778793 0.655451 0.071433 1\n P P18 1 0.261621 0.062948 0.131057 1\n P P19 1 0.698358 0.528999 0.176720 1\n P P20 1 0.155903 0.969502 0.229109 1\n P P21 1 0.709618 0.500091 0.346175 1\n P P22 1 0.179608 0.987604 0.393054 1\n P P23 1 0.569240 0.363609 0.444145 1\n P P24 1 0.110835 0.025836 0.492827 1\n P P25 1 0.257566 0.067774 0.294464 1\n P P26 1 0.143340 0.334964 0.303119 1\n P P27 1 0.620621 0.772395 0.360789 1\n P P28 1 0.035675 0.231481 0.398833 1\n P P29 1 0.566138 0.646358 0.467957 1\n P P30 1 0.695583 0.882106 0.256416 1\n P P31 1 0.344097 0.530498 0.270891 1\n P P32 1 0.801642 0.971001 0.323280 1\n P P33 1 0.238379 0.437052 0.368943 1\n P P34 1 0.721207 0.844549 0.428567 1\n P P35 1 0.069807 0.302702 0.469237 1\n P P36 1 0.611551 0.419166 0.278634 1\n P P37 1 0.072160 0.867568 0.329384 1\n P P38 1 0.491277 0.303767 0.374777 1\n P P39 1 0.031687 0.811936 0.439069 1\n P P40 1 0.348513 0.254938 0.490344 1\n", "surface_energy": 0.7076672618771356, "surface_energy_EV_PER_ANG2": 0.044169118407095885, "tasks": { "OUC": 897, "slab": 1171 } }, { "area_fraction": 0.18753201677528522, "initial_structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.02438505\n_cell_length_b 8.02782430\n_cell_length_c 22.50506538\n_cell_angle_alpha 91.44148986\n_cell_angle_beta 107.35692052\n_cell_angle_gamma 65.28170618\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P48\n_cell_volume 2026.63820722\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.099139 0.814607 0.049707 1\n P P2 1 0.108364 0.084053 0.216892 1\n P P3 1 0.109760 0.441376 0.143511 1\n P P4 1 0.920848 0.979521 0.060370 1\n P P5 1 0.910635 0.256420 0.195206 1\n P P6 1 0.916687 0.621204 0.127610 1\n P P7 1 0.909415 0.258061 0.072243 1\n P P8 1 0.904533 0.535867 0.217655 1\n P P9 1 0.916177 0.893367 0.154281 1\n P P10 1 0.106686 0.807063 0.207430 1\n P P11 1 0.100307 0.171775 0.117590 1\n P P12 1 0.163943 0.530568 0.070404 1\n P P13 1 0.644675 0.624509 0.135283 1\n P P14 1 0.518888 0.119822 0.045343 1\n P P15 1 0.607581 0.264608 0.193150 1\n P P16 1 0.406335 0.436824 0.142276 1\n P P17 1 0.447681 0.789482 0.079124 1\n P P18 1 0.409810 0.093488 0.245712 1\n P P19 1 0.458916 0.418505 0.053397 1\n P P20 1 0.388424 0.728985 0.157320 1\n P P21 1 0.417455 0.078506 0.102445 1\n P P22 1 0.650470 0.343659 0.111011 1\n P P23 1 0.578845 0.646563 0.219433 1\n P P24 1 0.607355 0.010945 0.151650 1\n P P25 1 0.089365 0.743580 0.304794 1\n P P26 1 0.079152 0.020479 0.439630 1\n P P27 1 0.083313 0.378796 0.372390 1\n P P28 1 0.891636 0.915947 0.283108 1\n P P29 1 0.900861 0.185393 0.450293 1\n P P30 1 0.890240 0.558624 0.356489 1\n P P31 1 0.893314 0.192937 0.292570 1\n P P32 1 0.836057 0.469432 0.429596 1\n P P33 1 0.899693 0.828225 0.382410 1\n P P34 1 0.090585 0.741939 0.427757 1\n P P35 1 0.083823 0.106633 0.345719 1\n P P36 1 0.095467 0.464133 0.282345 1\n P P37 1 0.593665 0.563176 0.357724 1\n P P38 1 0.590190 0.906512 0.254288 1\n P P39 1 0.552319 0.210518 0.420876 1\n P P40 1 0.355325 0.375491 0.364717 1\n P P41 1 0.392419 0.735392 0.306850 1\n P P42 1 0.481112 0.880178 0.454657 1\n P P43 1 0.421155 0.353437 0.280567 1\n P P44 1 0.349530 0.656341 0.388989 1\n P P45 1 0.392645 0.989055 0.348350 1\n P P46 1 0.611576 0.271015 0.342680 1\n P P47 1 0.541084 0.581495 0.446603 1\n P P48 1 0.582546 0.921494 0.397555 1\n", "is_reconstructed": false, "miller_index": [ 1, 2, 2 ], "structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.02438505\n_cell_length_b 8.02782430\n_cell_length_c 22.50506538\n_cell_angle_alpha 91.44148986\n_cell_angle_beta 107.35692052\n_cell_angle_gamma 65.28170618\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P48\n_cell_volume 2026.63820722\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.120579 0.818261 0.055672 1\n P P2 1 0.113334 0.086984 0.222354 1\n P P3 1 0.127752 0.439518 0.151491 1\n P P4 1 0.940227 0.978321 0.063225 1\n P P5 1 0.914038 0.254910 0.192716 1\n P P6 1 0.932457 0.619446 0.128271 1\n P P7 1 0.923634 0.259669 0.075709 1\n P P8 1 0.907050 0.537204 0.214650 1\n P P9 1 0.929274 0.892664 0.155885 1\n P P10 1 0.116862 0.805163 0.213415 1\n P P11 1 0.113307 0.173296 0.123497 1\n P P12 1 0.178943 0.530505 0.074624 1\n P P13 1 0.609082 0.662982 0.121931 1\n P P14 1 0.482671 0.152976 0.028197 1\n P P15 1 0.594711 0.281893 0.177666 1\n P P16 1 0.383708 0.464064 0.129948 1\n P P17 1 0.412546 0.827320 0.069488 1\n P P18 1 0.416166 0.093122 0.251783 1\n P P19 1 0.421192 0.453971 0.038283 1\n P P20 1 0.362723 0.754695 0.149634 1\n P P21 1 0.397534 0.108069 0.093940 1\n P P22 1 0.613383 0.388334 0.093487 1\n P P23 1 0.558417 0.663867 0.209772 1\n P P24 1 0.591158 0.037544 0.130926 1\n P P25 1 0.085962 0.745090 0.307284 1\n P P26 1 0.059773 0.021679 0.436775 1\n P P27 1 0.067543 0.380554 0.371729 1\n P P28 1 0.886667 0.913016 0.277646 1\n P P29 1 0.879421 0.181739 0.444328 1\n P P30 1 0.872248 0.560482 0.348509 1\n P P31 1 0.883138 0.194837 0.286585 1\n P P32 1 0.821057 0.469495 0.425376 1\n P P33 1 0.886693 0.826704 0.376503 1\n P P34 1 0.076366 0.740331 0.424291 1\n P P35 1 0.070726 0.107336 0.344115 1\n P P36 1 0.092950 0.462796 0.285350 1\n P P37 1 0.616292 0.535936 0.370052 1\n P P38 1 0.583834 0.906878 0.248217 1\n P P39 1 0.587454 0.172680 0.430512 1\n P P40 1 0.390918 0.337018 0.378069 1\n P P41 1 0.405289 0.718107 0.322334 1\n P P42 1 0.517329 0.847024 0.471803 1\n P P43 1 0.441583 0.336133 0.290228 1\n P P44 1 0.386617 0.611666 0.406513 1\n P P45 1 0.408842 0.962456 0.369074 1\n P P46 1 0.637277 0.245305 0.350366 1\n P P47 1 0.578808 0.546029 0.461717 1\n P P48 1 0.602466 0.891931 0.406060 1\n", "surface_energy": 0.6011064393778912, "surface_energy_EV_PER_ANG2": 0.0375181146937945, "tasks": { "OUC": 899, "slab": 1156 } }, { "area_fraction": 0.03988042267245295, "initial_structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.62626634\n_cell_length_b 5.84900619\n_cell_length_c 20.96040856\n_cell_angle_alpha 86.78062851\n_cell_angle_beta 83.67748831\n_cell_angle_gamma 80.44035594\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P16\n_cell_volume 675.546008871\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.676453 0.155304 0.808691 1\n P P2 1 0.159919 0.986020 0.909211 1\n P P3 1 0.502350 0.503591 0.849319 1\n P P4 1 0.994217 0.345304 0.945297 1\n P P5 1 0.096013 0.490402 0.845102 1\n P P6 1 0.581257 0.339463 0.947197 1\n P P7 1 0.569419 0.987536 0.907361 1\n P P8 1 0.085454 0.132987 0.809298 1\n P P9 1 0.505783 0.154696 0.554703 1\n P P10 1 0.997650 0.996409 0.650681 1\n P P11 1 0.340081 0.513980 0.590789 1\n P P12 1 0.823547 0.344696 0.691309 1\n P P13 1 0.930581 0.512464 0.592639 1\n P P14 1 0.414546 0.367013 0.690702 1\n P P15 1 0.403987 0.009598 0.654898 1\n P P16 1 0.918743 0.160537 0.552803 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.62626634\n_cell_length_b 5.84900619\n_cell_length_c 20.96040856\n_cell_angle_alpha 86.78062851\n_cell_angle_beta 83.67748831\n_cell_angle_gamma 80.44035594\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P16\n_cell_volume 675.546008871\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.683521 0.149542 0.808452 1\n P P2 1 0.168817 0.974441 0.909197 1\n P P3 1 0.509362 0.494414 0.851349 1\n P P4 1 0.002211 0.331493 0.946997 1\n P P5 1 0.103093 0.480756 0.847316 1\n P P6 1 0.589419 0.325956 0.948590 1\n P P7 1 0.578364 0.977275 0.906770 1\n P P8 1 0.092744 0.125597 0.809769 1\n P P9 1 0.497789 0.168507 0.553003 1\n P P10 1 0.990638 0.005586 0.648651 1\n P P11 1 0.331183 0.525559 0.590803 1\n P P12 1 0.816479 0.350458 0.691548 1\n P P13 1 0.921636 0.522725 0.593230 1\n P P14 1 0.407256 0.374403 0.690231 1\n P P15 1 0.396907 0.019244 0.652684 1\n P P16 1 0.910581 0.174044 0.551410 1\n", "surface_energy": 0.6387335827523247, "surface_energy_EV_PER_ANG2": 0.03986661637044077, "tasks": { "OUC": 888, "slab": 1161 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.84900619\n_cell_length_b 8.02782430\n_cell_length_c 22.29276537\n_cell_angle_alpha 87.95521519\n_cell_angle_beta 84.56499148\n_cell_angle_gamma 76.53891853\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P24\n_cell_volume 1013.31901331\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.153866 0.772996 0.035122 1\n P P2 1 0.987200 0.106330 0.201788 1\n P P3 1 0.070533 0.439663 0.118455 1\n P P4 1 0.596134 0.227004 0.214878 1\n P P5 1 0.679467 0.560337 0.131545 1\n P P6 1 0.762800 0.893670 0.048212 1\n P P7 1 0.583306 0.502659 0.227706 1\n P P8 1 0.666639 0.835992 0.144373 1\n P P9 1 0.749973 0.169326 0.061039 1\n P P10 1 0.000027 0.830674 0.188961 1\n P P11 1 0.083361 0.164008 0.105627 1\n P P12 1 0.166694 0.497341 0.022294 1\n P P13 1 0.903866 0.772996 0.285122 1\n P P14 1 0.737200 0.106330 0.451788 1\n P P15 1 0.820533 0.439663 0.368455 1\n P P16 1 0.346134 0.227004 0.464878 1\n P P17 1 0.429467 0.560337 0.381545 1\n P P18 1 0.512800 0.893670 0.298212 1\n P P19 1 0.333306 0.502659 0.477706 1\n P P20 1 0.416639 0.835992 0.394373 1\n P P21 1 0.499973 0.169326 0.311039 1\n P P22 1 0.750027 0.830674 0.438961 1\n P P23 1 0.833361 0.164008 0.355627 1\n P P24 1 0.916694 0.497341 0.272294 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 2 ], "structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.84900619\n_cell_length_b 8.02782430\n_cell_length_c 22.29276537\n_cell_angle_alpha 87.95521519\n_cell_angle_beta 84.56499148\n_cell_angle_gamma 76.53891853\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P24\n_cell_volume 1013.31901331\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.092290 0.842435 0.029550 1\n P P2 1 0.000364 0.123366 0.205207 1\n P P3 1 0.062692 0.480774 0.126743 1\n P P4 1 0.606412 0.228305 0.206637 1\n P P5 1 0.674601 0.594323 0.136815 1\n P P6 1 0.727272 0.958487 0.067143 1\n P P7 1 0.578566 0.505457 0.228910 1\n P P8 1 0.656571 0.864878 0.162673 1\n P P9 1 0.709463 0.229691 0.079790 1\n P P10 1 0.007965 0.844241 0.195306 1\n P P11 1 0.066619 0.206466 0.105483 1\n P P12 1 0.206764 0.581301 0.042094 1\n P P13 1 0.893588 0.771695 0.293363 1\n P P14 1 0.772728 0.041513 0.432857 1\n P P15 1 0.825399 0.405677 0.363185 1\n P P16 1 0.407710 0.157565 0.470450 1\n P P17 1 0.437308 0.519226 0.373257 1\n P P18 1 0.499636 0.876634 0.294793 1\n P P19 1 0.293236 0.418699 0.457906 1\n P P20 1 0.433381 0.793534 0.394517 1\n P P21 1 0.492035 0.155759 0.304694 1\n P P22 1 0.790537 0.770309 0.420210 1\n P P23 1 0.843429 0.135122 0.337327 1\n P P24 1 0.921434 0.494543 0.271090 1\n", "surface_energy": 0.6746809357470746, "surface_energy_EV_PER_ANG2": 0.042110273773264706, "tasks": { "OUC": 908, "slab": 1118 } }, { "area_fraction": 0.28540738153400713, "initial_structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55391000\n_cell_length_b 13.02514645\n_cell_length_c 45.58915886\n_cell_angle_alpha 88.97431435\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P64\n_cell_volume 2703.70339051\n_cell_formula_units_Z 64\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.913525 0.883336 0.394444 1\n P P2 1 0.913525 0.383336 0.144444 1\n P P3 1 0.913525 0.758336 0.331944 1\n P P4 1 0.913525 0.258336 0.081944 1\n P P5 1 0.913525 0.008336 0.456944 1\n P P6 1 0.913525 0.508336 0.206944 1\n P P7 1 0.913525 0.633336 0.269444 1\n P P8 1 0.913525 0.133336 0.019444 1\n P P9 1 0.086475 0.491664 0.293056 1\n P P10 1 0.086475 0.991664 0.043056 1\n P P11 1 0.086475 0.866664 0.480556 1\n P P12 1 0.086475 0.366664 0.230556 1\n P P13 1 0.086475 0.616664 0.355556 1\n P P14 1 0.086475 0.116664 0.105556 1\n P P15 1 0.086475 0.741664 0.418056 1\n P P16 1 0.086475 0.241664 0.168056 1\n P P17 1 0.413525 0.554164 0.324306 1\n P P18 1 0.413525 0.054164 0.074306 1\n P P19 1 0.413525 0.429164 0.261806 1\n P P20 1 0.413525 0.929164 0.011806 1\n P P21 1 0.413525 0.679164 0.386806 1\n P P22 1 0.413525 0.179164 0.136806 1\n P P23 1 0.413525 0.804164 0.449306 1\n P P24 1 0.413525 0.304164 0.199306 1\n P P25 1 0.586475 0.945836 0.425694 1\n P P26 1 0.586475 0.445836 0.175694 1\n P P27 1 0.586475 0.820836 0.363194 1\n P P28 1 0.586475 0.320836 0.113194 1\n P P29 1 0.586475 0.070836 0.488194 1\n P P30 1 0.586475 0.570836 0.238194 1\n P P31 1 0.586475 0.695836 0.300694 1\n P P32 1 0.586475 0.195836 0.050694 1\n P P33 1 0.913525 0.320836 0.363194 1\n P P34 1 0.913525 0.820836 0.113194 1\n P P35 1 0.913525 0.195836 0.300694 1\n P P36 1 0.913525 0.695836 0.050694 1\n P P37 1 0.913525 0.445836 0.425694 1\n P P38 1 0.913525 0.945836 0.175694 1\n P P39 1 0.913525 0.570836 0.488194 1\n P P40 1 0.913525 0.070836 0.238194 1\n P P41 1 0.086475 0.179164 0.386806 1\n P P42 1 0.086475 0.679164 0.136806 1\n P P43 1 0.086475 0.054164 0.324306 1\n P P44 1 0.086475 0.554164 0.074306 1\n P P45 1 0.086475 0.304164 0.449306 1\n P P46 1 0.086475 0.804164 0.199306 1\n P P47 1 0.086475 0.929164 0.261806 1\n P P48 1 0.086475 0.429164 0.011806 1\n P P49 1 0.413525 0.116664 0.355556 1\n P P50 1 0.413525 0.616664 0.105556 1\n P P51 1 0.413525 0.991664 0.293056 1\n P P52 1 0.413525 0.491664 0.043056 1\n P P53 1 0.413525 0.241664 0.418056 1\n P P54 1 0.413525 0.741664 0.168056 1\n P P55 1 0.413525 0.366664 0.480556 1\n P P56 1 0.413525 0.866664 0.230556 1\n P P57 1 0.586475 0.258336 0.331944 1\n P P58 1 0.586475 0.758336 0.081944 1\n P P59 1 0.586475 0.133336 0.269444 1\n P P60 1 0.586475 0.633336 0.019444 1\n P P61 1 0.586475 0.383336 0.394444 1\n P P62 1 0.586475 0.883336 0.144444 1\n P P63 1 0.586475 0.508336 0.456944 1\n P P64 1 0.586475 0.008336 0.206944 1\n", "is_reconstructed": false, "miller_index": [ 1, 2, 0 ], "structure": "# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55391000\n_cell_length_b 13.02514645\n_cell_length_c 45.58915886\n_cell_angle_alpha 88.97431435\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P64\n_cell_volume 2703.70339051\n_cell_formula_units_Z 64\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.923148 0.889013 0.392764 1\n P P2 1 0.910292 0.379764 0.144675 1\n P P3 1 0.914900 0.760503 0.331212 1\n P P4 1 0.916299 0.251671 0.082569 1\n P P5 1 0.829637 0.020826 0.458691 1\n P P6 1 0.912268 0.507088 0.206840 1\n P P7 1 0.914129 0.633648 0.269085 1\n P P8 1 0.825884 0.105768 0.018944 1\n P P9 1 0.087732 0.492912 0.293160 1\n P P10 1 0.170363 0.979174 0.041309 1\n P P11 1 0.174116 0.894232 0.481056 1\n P P12 1 0.085871 0.366352 0.230915 1\n P P13 1 0.089708 0.620236 0.355325 1\n P P14 1 0.076852 0.110987 0.107236 1\n P P15 1 0.083701 0.748329 0.417431 1\n P P16 1 0.085100 0.239497 0.168788 1\n P P17 1 0.415196 0.556359 0.324180 1\n P P18 1 0.416234 0.049276 0.077306 1\n P P19 1 0.413172 0.429496 0.261968 1\n P P20 1 0.499152 0.993329 0.007361 1\n P P21 1 0.413773 0.684459 0.386573 1\n P P22 1 0.409050 0.175048 0.137729 1\n P P23 1 0.422277 0.813563 0.447000 1\n P P24 1 0.411735 0.302892 0.199817 1\n P P25 1 0.583766 0.950724 0.422694 1\n P P26 1 0.584804 0.443641 0.175820 1\n P P27 1 0.590950 0.824952 0.362271 1\n P P28 1 0.586227 0.315541 0.113427 1\n P P29 1 0.500848 0.006671 0.492639 1\n P P30 1 0.586828 0.570504 0.238032 1\n P P31 1 0.588265 0.697108 0.300183 1\n P P32 1 0.577723 0.186437 0.053000 1\n P P33 1 0.909050 0.324952 0.362271 1\n P P34 1 0.913773 0.815541 0.113427 1\n P P35 1 0.911735 0.197108 0.300183 1\n P P36 1 0.922277 0.686437 0.053000 1\n P P37 1 0.916234 0.450724 0.422694 1\n P P38 1 0.915196 0.943641 0.175820 1\n P P39 1 0.999152 0.506671 0.492639 1\n P P40 1 0.913172 0.070504 0.238032 1\n P P41 1 0.086227 0.184459 0.386573 1\n P P42 1 0.090950 0.675048 0.137729 1\n P P43 1 0.084804 0.056359 0.324180 1\n P P44 1 0.083766 0.549276 0.077306 1\n P P45 1 0.077723 0.313563 0.447000 1\n P P46 1 0.088265 0.802892 0.199817 1\n P P47 1 0.086828 0.929496 0.261968 1\n P P48 1 0.000848 0.493329 0.007361 1\n P P49 1 0.410292 0.120236 0.355325 1\n P P50 1 0.423148 0.610987 0.107236 1\n P P51 1 0.412268 0.992912 0.293160 1\n P P52 1 0.329637 0.479174 0.041309 1\n P P53 1 0.416299 0.248329 0.417431 1\n P P54 1 0.414900 0.739497 0.168788 1\n P P55 1 0.325884 0.394232 0.481056 1\n P P56 1 0.414129 0.866352 0.230915 1\n P P57 1 0.585100 0.260503 0.331212 1\n P P58 1 0.583701 0.751671 0.082569 1\n P P59 1 0.585871 0.133648 0.269085 1\n P P60 1 0.674116 0.605768 0.018944 1\n P P61 1 0.576852 0.389013 0.392764 1\n P P62 1 0.589708 0.879764 0.144675 1\n P P63 1 0.670363 0.520826 0.458691 1\n P P64 1 0.587732 0.007088 0.206840 1\n", "surface_energy": 0.5850597667611797, "surface_energy_EV_PER_ANG2": 0.03651656012001447, "tasks": { "OUC": 900, "slab": 1223 } } ], "weighted_surface_energy": 0.594331782223153, "weighted_surface_energy_EV_PER_ANG2": 0.037095273833188086 }, { "e_above_hull": 0.02366599000000047, "material_id": "mp-158", "polymorph": 1, "pretty_formula": "As", "shape_factor": 5.278251373804043, "spacegroup": { "number": 64, "symbol": "Ccme" }, "surface_anisotropy": 0.05615493847465339, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68478100\n_cell_length_b 6.01257211\n_cell_length_c 21.16091385\n_cell_angle_alpha 92.25776172\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As12\n_cell_volume 595.589099398\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.931351 0.194259 0.017660 1\n As As2 1 0.068649 0.639075 0.149007 1\n As As3 1 0.431351 0.722408 0.065673 1\n As As4 1 0.568649 0.110925 0.100993 1\n As As5 1 0.931351 0.027592 0.184327 1\n As As6 1 0.068649 0.472408 0.315673 1\n As As7 1 0.431351 0.555741 0.232340 1\n As As8 1 0.568649 0.944259 0.267660 1\n As As9 1 0.931351 0.860925 0.350993 1\n As As10 1 0.068649 0.305741 0.482340 1\n As As11 1 0.431351 0.389075 0.399007 1\n As As12 1 0.568649 0.777592 0.434327 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68478100\n_cell_length_b 6.01257211\n_cell_length_c 21.16091385\n_cell_angle_alpha 92.25776172\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As12\n_cell_volume 595.589099398\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.034972 0.066716 0.021613 1\n As As2 1 0.067598 0.656535 0.149810 1\n As As3 1 0.360742 0.786768 0.060212 1\n As As4 1 0.658533 0.141854 0.098895 1\n As As5 1 0.941438 0.031491 0.192599 1\n As As6 1 0.058562 0.468509 0.307401 1\n As As7 1 0.441541 0.557039 0.229416 1\n As As8 1 0.558459 0.942961 0.270584 1\n As As9 1 0.932402 0.843465 0.350190 1\n As As10 1 0.965028 0.433284 0.478387 1\n As As11 1 0.341467 0.358146 0.401105 1\n As As12 1 0.639258 0.713232 0.439788 1\n", "surface_energy": 0.5428879083774608, "surface_energy_EV_PER_ANG2": 0.03388439963055388, "tasks": { "OUC": 869, "slab": 1084 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68409400\n_cell_length_b 23.18179971\n_cell_length_c 22.22833700\n_cell_angle_alpha 99.19596724\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As48\n_cell_volume 2382.65839021\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.023044 0.026547 0.018679 1\n As As2 1 0.848037 0.563730 0.091644 1\n As As3 1 0.144825 0.466630 0.066354 1\n As As4 1 0.063404 0.954183 0.157223 1\n As As5 1 0.436596 0.454183 0.157223 1\n As As6 1 0.355175 0.966630 0.066354 1\n As As7 1 0.651963 0.063730 0.091644 1\n As As8 1 0.476956 0.526547 0.018679 1\n As As9 1 0.940007 0.307347 0.129546 1\n As As10 1 0.980472 0.817335 0.062134 1\n As As11 1 0.046069 0.199342 0.107307 1\n As As12 1 0.005754 0.714064 0.048671 1\n As As13 1 0.494246 0.214064 0.048671 1\n As As14 1 0.453931 0.699342 0.107307 1\n As As15 1 0.519528 0.317335 0.062134 1\n As As16 1 0.559993 0.807347 0.129546 1\n As As17 1 0.940315 0.058514 0.185093 1\n As As18 1 0.940059 0.553459 0.263673 1\n As As19 1 0.059941 0.446541 0.236327 1\n As As20 1 0.059685 0.941486 0.314907 1\n As As21 1 0.440315 0.441486 0.314907 1\n As As22 1 0.440059 0.946541 0.236327 1\n As As23 1 0.559941 0.053459 0.263673 1\n As As24 1 0.559685 0.558514 0.185093 1\n As As25 1 0.911547 0.299466 0.305000 1\n As As26 1 0.923596 0.804818 0.216617 1\n As As27 1 0.076404 0.195182 0.283383 1\n As As28 1 0.088453 0.700534 0.195000 1\n As As29 1 0.411547 0.200534 0.195000 1\n As As30 1 0.423596 0.695182 0.283383 1\n As As31 1 0.576404 0.304818 0.216617 1\n As As32 1 0.588453 0.799466 0.305000 1\n As As33 1 0.936596 0.045817 0.342777 1\n As As34 1 0.855175 0.533370 0.433646 1\n As As35 1 0.151963 0.436270 0.408356 1\n As As36 1 0.976956 0.973453 0.481321 1\n As As37 1 0.523044 0.473453 0.481321 1\n As As38 1 0.348037 0.936270 0.408356 1\n As As39 1 0.644825 0.033370 0.433646 1\n As As40 1 0.563404 0.545817 0.342777 1\n As As41 1 0.994246 0.285936 0.451329 1\n As As42 1 0.953931 0.800658 0.392693 1\n As As43 1 0.019528 0.182665 0.437866 1\n As As44 1 0.059993 0.692653 0.370454 1\n As As45 1 0.440007 0.192653 0.370454 1\n As As46 1 0.480472 0.682665 0.437866 1\n As As47 1 0.546069 0.300658 0.392693 1\n As As48 1 0.505754 0.785936 0.451329 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68409400\n_cell_length_b 23.18179971\n_cell_length_c 22.22833700\n_cell_angle_alpha 99.19596724\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As48\n_cell_volume 2382.65839021\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.023044 0.026547 0.018679 1\n As As2 1 0.848037 0.563730 0.091644 1\n As As3 1 0.144825 0.466630 0.066354 1\n As As4 1 0.063404 0.954183 0.157223 1\n As As5 1 0.436596 0.454183 0.157223 1\n As As6 1 0.355175 0.966630 0.066354 1\n As As7 1 0.651963 0.063730 0.091644 1\n As As8 1 0.476956 0.526547 0.018679 1\n As As9 1 0.940007 0.307347 0.129546 1\n As As10 1 0.980472 0.817335 0.062134 1\n As As11 1 0.046069 0.199342 0.107307 1\n As As12 1 0.005754 0.714064 0.048671 1\n As As13 1 0.494246 0.214064 0.048671 1\n As As14 1 0.453931 0.699342 0.107307 1\n As As15 1 0.519528 0.317335 0.062134 1\n As As16 1 0.559993 0.807347 0.129546 1\n As As17 1 0.940315 0.058514 0.185093 1\n As As18 1 0.940059 0.553459 0.263673 1\n As As19 1 0.059941 0.446541 0.236327 1\n As As20 1 0.059685 0.941486 0.314907 1\n As As21 1 0.440315 0.441486 0.314907 1\n As As22 1 0.440059 0.946541 0.236327 1\n As As23 1 0.559941 0.053459 0.263673 1\n As As24 1 0.559685 0.558514 0.185093 1\n As As25 1 0.911547 0.299466 0.305000 1\n As As26 1 0.923596 0.804818 0.216617 1\n As As27 1 0.076404 0.195182 0.283383 1\n As As28 1 0.088453 0.700534 0.195000 1\n As As29 1 0.411547 0.200534 0.195000 1\n As As30 1 0.423596 0.695182 0.283383 1\n As As31 1 0.576404 0.304818 0.216617 1\n As As32 1 0.588453 0.799466 0.305000 1\n As As33 1 0.936596 0.045817 0.342777 1\n As As34 1 0.855175 0.533370 0.433646 1\n As As35 1 0.151963 0.436270 0.408356 1\n As As36 1 0.976956 0.973453 0.481321 1\n As As37 1 0.523044 0.473453 0.481321 1\n As As38 1 0.348037 0.936270 0.408356 1\n As As39 1 0.644825 0.033370 0.433646 1\n As As40 1 0.563404 0.545817 0.342777 1\n As As41 1 0.994246 0.285936 0.451329 1\n As As42 1 0.953931 0.800658 0.392693 1\n As As43 1 0.019528 0.182665 0.437866 1\n As As44 1 0.059993 0.692653 0.370454 1\n As As45 1 0.440007 0.192653 0.370454 1\n As As46 1 0.480472 0.682665 0.437866 1\n As As47 1 0.546069 0.300658 0.392693 1\n As As48 1 0.505754 0.785936 0.451329 1\n", "surface_energy": 0.6837883754622941, "surface_energy_EV_PER_ANG2": 0.04267871547579589, "tasks": { "OUC": 873, "slab": 1164 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.70441100\n_cell_length_b 12.36211308\n_cell_length_c 28.10920800\n_cell_angle_alpha 67.73011332\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As24\n_cell_volume 1191.22614399\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.000000 0.035799 0.018682 1\n As As2 1 0.000000 0.095857 0.161360 1\n As As3 1 0.500000 0.124086 0.051776 1\n As As4 1 0.500000 0.906018 0.109760 1\n As As5 1 0.500000 0.374055 0.099229 1\n As As6 1 0.500000 0.591893 0.077296 1\n As As7 1 0.000000 0.604178 0.135833 1\n As As8 1 0.000000 0.382011 0.040783 1\n As As9 1 0.000000 0.885756 0.174938 1\n As As10 1 0.000000 0.114244 0.325062 1\n As As11 1 0.500000 0.104766 0.220379 1\n As As12 1 0.500000 0.895234 0.279621 1\n As As13 1 0.500000 0.393463 0.257092 1\n As As14 1 0.500000 0.606537 0.242908 1\n As As15 1 0.000000 0.604453 0.303735 1\n As As16 1 0.000000 0.395547 0.196265 1\n As As17 1 0.000000 0.904143 0.338640 1\n As As18 1 0.000000 0.964201 0.481318 1\n As As19 1 0.500000 0.093982 0.390240 1\n As As20 1 0.500000 0.875914 0.448224 1\n As As21 1 0.500000 0.408107 0.422704 1\n As As22 1 0.500000 0.625945 0.400771 1\n As As23 1 0.000000 0.617989 0.459217 1\n As As24 1 0.000000 0.395822 0.364167 1\n", "is_reconstructed": false, "miller_index": [ 0, 1, 1 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.70441100\n_cell_length_b 12.36211308\n_cell_length_c 28.10920800\n_cell_angle_alpha 67.73011332\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As24\n_cell_volume 1191.22614399\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.000000 0.056482 0.014355 1\n As As2 1 0.000000 0.104490 0.161752 1\n As As3 1 0.500000 0.139734 0.049441 1\n As As4 1 0.500000 0.919911 0.105688 1\n As As5 1 0.500000 0.380353 0.098106 1\n As As6 1 0.500000 0.597549 0.077684 1\n As As7 1 0.000000 0.608272 0.136440 1\n As As8 1 0.000000 0.393845 0.038663 1\n As As9 1 0.000000 0.896267 0.171062 1\n As As10 1 0.000000 0.103733 0.328938 1\n As As11 1 0.500000 0.105837 0.222337 1\n As As12 1 0.500000 0.894163 0.277663 1\n As As13 1 0.500000 0.394057 0.256586 1\n As As14 1 0.500000 0.605943 0.243414 1\n As As15 1 0.000000 0.601639 0.304585 1\n As As16 1 0.000000 0.398361 0.195415 1\n As As17 1 0.000000 0.895510 0.338248 1\n As As18 1 0.000000 0.943518 0.485645 1\n As As19 1 0.500000 0.080089 0.394312 1\n As As20 1 0.500000 0.860266 0.450559 1\n As As21 1 0.500000 0.402451 0.422316 1\n As As22 1 0.500000 0.619647 0.401894 1\n As As23 1 0.000000 0.606155 0.461337 1\n As As24 1 0.000000 0.391728 0.363560 1\n", "surface_energy": 0.5198261092037743, "surface_energy_EV_PER_ANG2": 0.032444995275912304, "tasks": { "OUC": 874, "slab": 1136 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.44204500\n_cell_length_b 4.68545300\n_cell_length_c 22.22670500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As24\n_cell_volume 1191.59952852\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.894039 0.068755 0.000000 1\n As As2 1 0.105961 0.931245 0.000000 1\n As As3 1 0.105961 0.568755 0.083333 1\n As As4 1 0.894039 0.431245 0.083333 1\n As As5 1 0.394039 0.068755 0.083333 1\n As As6 1 0.605961 0.931245 0.083333 1\n As As7 1 0.605961 0.568755 0.000000 1\n As As8 1 0.394039 0.431245 0.000000 1\n As As9 1 0.894039 0.068755 0.166667 1\n As As10 1 0.105961 0.931245 0.166667 1\n As As11 1 0.105961 0.568755 0.250000 1\n As As12 1 0.894039 0.431245 0.250000 1\n As As13 1 0.394039 0.068755 0.250000 1\n As As14 1 0.605961 0.931245 0.250000 1\n As As15 1 0.605961 0.568755 0.166667 1\n As As16 1 0.394039 0.431245 0.166667 1\n As As17 1 0.894039 0.068755 0.333333 1\n As As18 1 0.105961 0.931245 0.333333 1\n As As19 1 0.105961 0.568755 0.416667 1\n As As20 1 0.894039 0.431245 0.416667 1\n As As21 1 0.394039 0.068755 0.416667 1\n As As22 1 0.605961 0.931245 0.416667 1\n As As23 1 0.605961 0.568755 0.333333 1\n As As24 1 0.394039 0.431245 0.333333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.44204500\n_cell_length_b 4.68545300\n_cell_length_c 22.22670500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As24\n_cell_volume 1191.59952852\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.897026 0.014920 0.007939 1\n As As2 1 0.102974 0.985080 0.007939 1\n As As3 1 0.107770 0.552918 0.074909 1\n As As4 1 0.892230 0.447082 0.074909 1\n As As5 1 0.392230 0.052918 0.074909 1\n As As6 1 0.607770 0.947082 0.074909 1\n As As7 1 0.602974 0.514920 0.007939 1\n As As8 1 0.397026 0.485080 0.007939 1\n As As9 1 0.895803 0.086256 0.162947 1\n As As10 1 0.104197 0.913744 0.162947 1\n As As11 1 0.104197 0.586256 0.253720 1\n As As12 1 0.895803 0.413744 0.253720 1\n As As13 1 0.395803 0.086256 0.253720 1\n As As14 1 0.604197 0.913744 0.253720 1\n As As15 1 0.604197 0.586256 0.162947 1\n As As16 1 0.395803 0.413744 0.162947 1\n As As17 1 0.892230 0.052918 0.341757 1\n As As18 1 0.107770 0.947082 0.341757 1\n As As19 1 0.102974 0.514920 0.408728 1\n As As20 1 0.897026 0.485080 0.408728 1\n As As21 1 0.397026 0.014920 0.408728 1\n As As22 1 0.602974 0.985080 0.408728 1\n As As23 1 0.607770 0.552918 0.341757 1\n As As24 1 0.392230 0.447082 0.341757 1\n", "surface_energy": 0.8284965042118896, "surface_energy_EV_PER_ANG2": 0.05171068688034543, "tasks": { "OUC": 871, "slab": 1071 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.07499836\n_cell_length_b 12.36137547\n_cell_length_c 34.63423509\n_cell_angle_alpha 95.88172525\n_cell_angle_beta 95.88273634\n_cell_angle_gamma 110.63964754\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As80\n_cell_volume 3970.51172497\n_cell_formula_units_Z 80\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.486222 0.096531 0.951754 1\n As As2 1 0.098445 0.101496 0.909710 1\n As As3 1 0.644879 0.102847 0.856785 1\n As As4 1 0.186905 0.101864 0.800204 1\n As As5 1 0.788890 0.109010 0.759898 1\n As As6 1 0.469531 0.891128 0.944175 1\n As As7 1 0.035091 0.886123 0.888673 1\n As As8 1 0.595265 0.888206 0.842481 1\n As As9 1 0.177252 0.895631 0.796727 1\n As As10 1 0.883399 0.917079 0.981778 1\n As As11 1 0.700178 0.901317 0.919973 1\n As As12 1 0.272479 0.889170 0.868818 1\n As As13 1 0.813141 0.884044 0.814328 1\n As As14 1 0.408793 0.908793 0.772620 1\n As As15 1 0.084562 0.865806 0.959914 1\n As As16 1 0.415445 0.104496 0.880174 1\n As As17 1 0.958120 0.093668 0.826358 1\n As As18 1 0.568373 0.121699 0.787067 1\n As As19 1 0.243456 0.079513 0.972244 1\n As As20 1 0.898191 0.092173 0.949526 1\n As As21 1 0.794238 0.589401 0.926794 1\n As As22 1 0.407866 0.608156 0.884846 1\n As As23 1 0.927111 0.599850 0.827662 1\n As As24 1 0.486641 0.604592 0.777111 1\n As As25 1 0.230441 0.619340 0.980508 1\n As As26 1 0.324508 0.389350 0.868493 1\n As As27 1 0.909728 0.391658 0.823149 1\n As As28 1 0.446745 0.390028 0.769328 1\n As As29 1 0.253742 0.428757 0.988459 1\n As As30 1 0.830281 0.393757 0.929387 1\n As As31 1 0.397362 0.368773 0.939016 1\n As As32 1 0.027128 0.399820 0.890904 1\n As As33 1 0.541817 0.378124 0.838967 1\n As As34 1 0.129663 0.399643 0.793406 1\n As As35 1 0.013735 0.450483 0.990311 1\n As As36 1 0.564648 0.575704 0.951510 1\n As As37 1 0.179059 0.612981 0.907787 1\n As As38 1 0.702760 0.588531 0.855979 1\n As As39 1 0.284148 0.609490 0.810677 1\n As As40 1 0.828934 0.605782 0.758791 1\n As As41 1 0.322748 0.104369 0.703273 1\n As As42 1 0.904735 0.111794 0.657519 1\n As As43 1 0.464909 0.113877 0.611327 1\n As As44 1 0.030469 0.108872 0.555825 1\n As As45 1 0.616601 0.082921 0.518222 1\n As As46 1 0.313095 0.898136 0.699796 1\n As As47 1 0.855121 0.897153 0.643215 1\n As As48 1 0.401555 0.898504 0.590290 1\n As As49 1 0.013778 0.903469 0.548246 1\n As As50 1 0.711110 0.890990 0.740102 1\n As As51 1 0.541880 0.906332 0.673642 1\n As As52 1 0.084555 0.895504 0.619826 1\n As As53 1 0.601809 0.907827 0.550474 1\n As As54 1 0.256544 0.920487 0.527756 1\n As As55 1 0.931627 0.878301 0.712933 1\n As As56 1 0.227521 0.110830 0.631182 1\n As As57 1 0.799822 0.098683 0.580027 1\n As As58 1 0.415438 0.134194 0.540086 1\n As As59 1 0.091207 0.091207 0.727380 1\n As As60 1 0.686859 0.115956 0.685672 1\n As As61 1 0.590272 0.608342 0.676851 1\n As As62 1 0.175492 0.610650 0.631507 1\n As As63 1 0.669719 0.606243 0.570613 1\n As As64 1 0.246258 0.571243 0.511541 1\n As As65 1 0.053255 0.609972 0.730672 1\n As As66 1 0.092134 0.391844 0.615154 1\n As As67 1 0.705762 0.410599 0.573206 1\n As As68 1 0.269559 0.380660 0.519492 1\n As As69 1 0.013359 0.395408 0.722889 1\n As As70 1 0.572889 0.400150 0.672338 1\n As As71 1 0.215852 0.390510 0.689323 1\n As As72 1 0.797240 0.411469 0.644021 1\n As As73 1 0.320941 0.387019 0.592213 1\n As As74 1 0.935352 0.424296 0.548490 1\n As As75 1 0.671066 0.394218 0.741209 1\n As As76 1 0.370337 0.600357 0.706594 1\n As As77 1 0.958183 0.621876 0.661033 1\n As As78 1 0.472872 0.600180 0.609096 1\n As As79 1 0.102638 0.631227 0.560984 1\n As As80 1 0.486265 0.549517 0.509689 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.07499836\n_cell_length_b 12.36137547\n_cell_length_c 34.63423509\n_cell_angle_alpha 95.88172525\n_cell_angle_beta 95.88273634\n_cell_angle_gamma 110.63964754\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As80\n_cell_volume 3970.51172497\n_cell_formula_units_Z 80\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.486758 0.095181 0.951628 1\n As As2 1 0.099433 0.103242 0.910672 1\n As As3 1 0.646107 0.102914 0.857237 1\n As As4 1 0.186729 0.103675 0.799441 1\n As As5 1 0.789485 0.108957 0.759926 1\n As As6 1 0.472251 0.890626 0.945530 1\n As As7 1 0.033360 0.888126 0.888318 1\n As As8 1 0.600364 0.888436 0.844015 1\n As As9 1 0.176504 0.896721 0.796342 1\n As As10 1 0.884484 0.913469 0.981726 1\n As As11 1 0.701429 0.903342 0.920891 1\n As As12 1 0.269168 0.890025 0.867801 1\n As As13 1 0.816500 0.885194 0.814828 1\n As As14 1 0.408540 0.908282 0.772917 1\n As As15 1 0.085087 0.863664 0.959142 1\n As As16 1 0.416196 0.104495 0.880256 1\n As As17 1 0.958351 0.095146 0.825951 1\n As As18 1 0.569491 0.120889 0.787517 1\n As As19 1 0.244183 0.077360 0.972376 1\n As As20 1 0.901218 0.092337 0.951416 1\n As As21 1 0.794409 0.590013 0.926762 1\n As As22 1 0.408048 0.608818 0.884890 1\n As As23 1 0.927121 0.600400 0.827606 1\n As As24 1 0.486560 0.604956 0.777090 1\n As As25 1 0.230355 0.619820 0.980513 1\n As As26 1 0.324905 0.389897 0.868669 1\n As As27 1 0.909867 0.392186 0.823192 1\n As As28 1 0.446614 0.390375 0.769368 1\n As As29 1 0.253668 0.429354 0.988510 1\n As As30 1 0.830344 0.394271 0.929284 1\n As As31 1 0.397781 0.369606 0.939197 1\n As As32 1 0.027429 0.400293 0.890900 1\n As As33 1 0.541994 0.378740 0.839000 1\n As As34 1 0.129697 0.399752 0.793469 1\n As As35 1 0.013546 0.451048 0.990249 1\n As As36 1 0.564899 0.576609 0.951527 1\n As As37 1 0.179276 0.613555 0.907777 1\n As As38 1 0.702853 0.589238 0.855943 1\n As As39 1 0.284070 0.609615 0.810679 1\n As As40 1 0.829054 0.605795 0.758686 1\n As As41 1 0.323496 0.103279 0.703658 1\n As As42 1 0.899636 0.111564 0.655985 1\n As As43 1 0.466640 0.111874 0.611682 1\n As As44 1 0.027749 0.109374 0.554470 1\n As As45 1 0.615516 0.086531 0.518274 1\n As As46 1 0.313271 0.896325 0.700559 1\n As As47 1 0.853893 0.897086 0.642763 1\n As As48 1 0.400567 0.896758 0.589328 1\n As As49 1 0.013242 0.904819 0.548372 1\n As As50 1 0.710515 0.891043 0.740074 1\n As As51 1 0.541649 0.904854 0.674049 1\n As As52 1 0.083804 0.895505 0.619744 1\n As As53 1 0.598782 0.907663 0.548584 1\n As As54 1 0.255817 0.922640 0.527624 1\n As As55 1 0.930509 0.879111 0.712483 1\n As As56 1 0.230832 0.109975 0.632199 1\n As As57 1 0.798571 0.096658 0.579109 1\n As As58 1 0.414913 0.136336 0.540858 1\n As As59 1 0.091460 0.091718 0.727083 1\n As As60 1 0.683500 0.114806 0.685172 1\n As As61 1 0.590133 0.607814 0.676808 1\n As As62 1 0.175095 0.610103 0.631331 1\n As As63 1 0.669656 0.605729 0.570716 1\n As As64 1 0.246332 0.570646 0.511490 1\n As As65 1 0.053386 0.609625 0.730632 1\n As As66 1 0.091952 0.391182 0.615110 1\n As As67 1 0.705591 0.409987 0.573238 1\n As As68 1 0.269645 0.380180 0.519487 1\n As As69 1 0.013440 0.395044 0.722910 1\n As As70 1 0.572879 0.399600 0.672394 1\n As As71 1 0.215930 0.390385 0.689321 1\n As As72 1 0.797147 0.410762 0.644057 1\n As As73 1 0.320724 0.386445 0.592223 1\n As As74 1 0.935101 0.423391 0.548473 1\n As As75 1 0.670946 0.394205 0.741314 1\n As As76 1 0.370303 0.600248 0.706531 1\n As As77 1 0.958006 0.621260 0.661000 1\n As As78 1 0.472571 0.599707 0.609100 1\n As As79 1 0.102219 0.630394 0.560803 1\n As As80 1 0.486454 0.548952 0.509751 1\n", "surface_energy": 0.541312885884521, "surface_energy_EV_PER_ANG2": 0.033786094454191805, "tasks": { "OUC": 896, "slab": 1263 } }, { "area_fraction": 0.09493712698178527, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.70445100\n_cell_length_b 6.01338758\n_cell_length_c 28.11271500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.93976024\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As12\n_cell_volume 595.799675415\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.763088 0.526176 0.040933 1\n As As2 1 0.104183 0.208365 0.149006 1\n As As3 1 0.563158 0.126316 0.089725 1\n As As4 1 0.328575 0.657152 0.093227 1\n As As5 1 0.889348 0.778697 0.179867 1\n As As6 1 0.110652 0.221303 0.320134 1\n As As7 1 0.606839 0.213677 0.259594 1\n As As8 1 0.393161 0.786323 0.240406 1\n As As9 1 0.895817 0.791635 0.350994 1\n As As10 1 0.236912 0.473824 0.459067 1\n As As11 1 0.671425 0.342848 0.406773 1\n As As12 1 0.436842 0.873684 0.410275 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.70445100\n_cell_length_b 6.01338758\n_cell_length_c 28.11271500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.93976024\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As12\n_cell_volume 595.799675415\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.755618 0.511236 0.046051 1\n As As2 1 0.089401 0.178802 0.151291 1\n As As3 1 0.549396 0.098790 0.091809 1\n As As4 1 0.314642 0.629285 0.099347 1\n As As5 1 0.876780 0.753560 0.183112 1\n As As6 1 0.123220 0.246440 0.316888 1\n As As7 1 0.608609 0.217217 0.256577 1\n As As8 1 0.391391 0.782783 0.243423 1\n As As9 1 0.910599 0.821198 0.348709 1\n As As10 1 0.244382 0.488764 0.453949 1\n As As11 1 0.685358 0.370715 0.400653 1\n As As12 1 0.450604 0.901210 0.408191 1\n", "surface_energy": 0.3874928764005268, "surface_energy_EV_PER_ANG2": 0.024185404160483214, "tasks": { "OUC": 883, "slab": 1128 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.43898800\n_cell_length_b 8.76483616\n_cell_length_c 23.88771151\n_cell_angle_alpha 96.03721842\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As48\n_cell_volume 2381.71919836\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.894061 0.689563 0.094783 1\n As As2 1 0.894061 0.022897 0.011450 1\n As As3 1 0.894061 0.356230 0.178117 1\n As As4 1 0.105939 0.977103 0.238550 1\n As As5 1 0.105939 0.310437 0.155217 1\n As As6 1 0.105939 0.643770 0.071883 1\n As As7 1 0.105939 0.689563 0.219783 1\n As As8 1 0.105939 0.022897 0.136450 1\n As As9 1 0.105939 0.356230 0.053117 1\n As As10 1 0.894061 0.643770 0.196883 1\n As As11 1 0.894061 0.977103 0.113550 1\n As As12 1 0.894061 0.310437 0.030217 1\n As As13 1 0.394061 0.522897 0.136450 1\n As As14 1 0.394061 0.856230 0.053117 1\n As As15 1 0.394061 0.189563 0.219783 1\n As As16 1 0.605939 0.810437 0.030217 1\n As As17 1 0.605939 0.143770 0.196883 1\n As As18 1 0.605939 0.477103 0.113550 1\n As As19 1 0.605939 0.856230 0.178117 1\n As As20 1 0.605939 0.189563 0.094783 1\n As As21 1 0.605939 0.522897 0.011450 1\n As As22 1 0.394061 0.810437 0.155217 1\n As As23 1 0.394061 0.143770 0.071883 1\n As As24 1 0.394061 0.477103 0.238550 1\n As As25 1 0.894061 0.689563 0.344783 1\n As As26 1 0.894061 0.022897 0.261450 1\n As As27 1 0.894061 0.356230 0.428117 1\n As As28 1 0.105939 0.977103 0.488550 1\n As As29 1 0.105939 0.310437 0.405217 1\n As As30 1 0.105939 0.643770 0.321883 1\n As As31 1 0.105939 0.689563 0.469783 1\n As As32 1 0.105939 0.022897 0.386450 1\n As As33 1 0.105939 0.356230 0.303117 1\n As As34 1 0.894061 0.643770 0.446883 1\n As As35 1 0.894061 0.977103 0.363550 1\n As As36 1 0.894061 0.310437 0.280217 1\n As As37 1 0.394061 0.522897 0.386450 1\n As As38 1 0.394061 0.856230 0.303117 1\n As As39 1 0.394061 0.189563 0.469783 1\n As As40 1 0.605939 0.810437 0.280217 1\n As As41 1 0.605939 0.143770 0.446883 1\n As As42 1 0.605939 0.477103 0.363550 1\n As As43 1 0.605939 0.856230 0.428117 1\n As As44 1 0.605939 0.189563 0.344783 1\n As As45 1 0.605939 0.522897 0.261450 1\n As As46 1 0.394061 0.810437 0.405217 1\n As As47 1 0.394061 0.143770 0.321883 1\n As As48 1 0.394061 0.477103 0.488550 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 2 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.43898800\n_cell_length_b 8.76483616\n_cell_length_c 23.88771151\n_cell_angle_alpha 96.03721842\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As48\n_cell_volume 2381.71919836\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.906783 0.712278 0.091797 1\n As As2 1 0.839012 0.119231 0.032243 1\n As As3 1 0.886688 0.367262 0.184260 1\n As As4 1 0.105750 0.975786 0.236330 1\n As As5 1 0.098003 0.331271 0.171088 1\n As As6 1 0.120421 0.679588 0.090362 1\n As As7 1 0.099363 0.688761 0.209168 1\n As As8 1 0.097472 0.048672 0.138265 1\n As As9 1 0.113882 0.400285 0.070334 1\n As As10 1 0.882356 0.653692 0.196596 1\n As As11 1 0.885251 0.001641 0.120347 1\n As As12 1 0.918862 0.360204 0.025563 1\n As As13 1 0.402527 0.548681 0.138248 1\n As As14 1 0.386174 0.900317 0.070318 1\n As As15 1 0.400716 0.188792 0.209156 1\n As As16 1 0.581152 0.860282 0.025534 1\n As As17 1 0.617733 0.153728 0.196607 1\n As As18 1 0.614779 0.501698 0.120337 1\n As As19 1 0.613308 0.867300 0.184281 1\n As As20 1 0.593287 0.212269 0.091787 1\n As As21 1 0.661055 0.619377 0.032244 1\n As As22 1 0.402014 0.831317 0.171075 1\n As As23 1 0.379679 0.179590 0.090361 1\n As As24 1 0.394254 0.475847 0.236315 1\n As As25 1 0.901997 0.668729 0.328912 1\n As As26 1 0.894250 0.024214 0.263670 1\n As As27 1 0.879579 0.320412 0.409638 1\n As As28 1 0.160988 0.880769 0.467757 1\n As As29 1 0.093217 0.287722 0.408203 1\n As As30 1 0.113312 0.632738 0.315740 1\n As As31 1 0.081138 0.639796 0.474437 1\n As As32 1 0.114749 0.998359 0.379653 1\n As As33 1 0.117644 0.346308 0.303404 1\n As As34 1 0.886118 0.599715 0.429666 1\n As As35 1 0.902528 0.951328 0.361735 1\n As As36 1 0.900637 0.311239 0.290832 1\n As As37 1 0.385221 0.498302 0.379663 1\n As As38 1 0.382267 0.846272 0.303393 1\n As As39 1 0.418847 0.139718 0.474466 1\n As As40 1 0.599284 0.811208 0.290844 1\n As As41 1 0.613826 0.099683 0.429682 1\n As As42 1 0.597473 0.451319 0.361752 1\n As As43 1 0.620321 0.820410 0.409639 1\n As As44 1 0.597986 0.168683 0.328925 1\n As As45 1 0.605746 0.524153 0.263685 1\n As As46 1 0.406713 0.787731 0.408213 1\n As As47 1 0.386692 0.132700 0.315719 1\n As As48 1 0.338945 0.380623 0.467756 1\n", "surface_energy": 0.5312259396340769, "surface_energy_EV_PER_ANG2": 0.03315651675955595, "tasks": { "OUC": 879, "slab": 1162 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.43713200\n_cell_length_b 5.97127914\n_cell_length_c 23.88511798\n_cell_angle_alpha 76.68021492\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As32\n_cell_volume 1587.33682571\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.968436 0.992971 0.010354 1\n As As2 1 0.886680 0.522810 0.136249 1\n As As3 1 0.092890 0.452527 0.109190 1\n As As4 1 0.106058 0.963982 0.243829 1\n As As5 1 0.113320 0.022810 0.136249 1\n As As6 1 0.031564 0.492971 0.010354 1\n As As7 1 0.907110 0.952527 0.109190 1\n As As8 1 0.893942 0.463982 0.243829 1\n As As9 1 0.393089 0.902829 0.070502 1\n As As10 1 0.391933 0.302584 0.180641 1\n As As11 1 0.610597 0.229394 0.177692 1\n As As12 1 0.611060 0.821904 0.072637 1\n As As13 1 0.606911 0.402829 0.070502 1\n As As14 1 0.608067 0.802584 0.180641 1\n As As15 1 0.388940 0.321904 0.072637 1\n As As16 1 0.389403 0.729394 0.177692 1\n As As17 1 0.893942 0.036018 0.256171 1\n As As18 1 0.907110 0.547473 0.390810 1\n As As19 1 0.113320 0.477190 0.363751 1\n As As20 1 0.031564 0.007029 0.489646 1\n As As21 1 0.092890 0.047473 0.390810 1\n As As22 1 0.106058 0.536018 0.256171 1\n As As23 1 0.886680 0.977190 0.363751 1\n As As24 1 0.968436 0.507029 0.489646 1\n As As25 1 0.389403 0.770606 0.322308 1\n As As26 1 0.388940 0.178096 0.427363 1\n As As27 1 0.606911 0.097171 0.429498 1\n As As28 1 0.608067 0.697416 0.319359 1\n As As29 1 0.610597 0.270606 0.322308 1\n As As30 1 0.611060 0.678096 0.427363 1\n As As31 1 0.391933 0.197416 0.319359 1\n As As32 1 0.393089 0.597171 0.429498 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 1 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.43713200\n_cell_length_b 5.97127914\n_cell_length_c 23.88511798\n_cell_angle_alpha 76.68021492\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As32\n_cell_volume 1587.33682571\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.969458 0.994687 0.010014 1\n As As2 1 0.886195 0.524732 0.136154 1\n As As3 1 0.092199 0.454603 0.108808 1\n As As4 1 0.106173 0.964380 0.243887 1\n As As5 1 0.113805 0.024732 0.136154 1\n As As6 1 0.030542 0.494687 0.010014 1\n As As7 1 0.907801 0.954603 0.108808 1\n As As8 1 0.893827 0.464380 0.243887 1\n As As9 1 0.389378 0.925606 0.073835 1\n As As10 1 0.388066 0.326904 0.180921 1\n As As11 1 0.606536 0.251156 0.181527 1\n As As12 1 0.607005 0.846866 0.072637 1\n As As13 1 0.610622 0.425606 0.073835 1\n As As14 1 0.611934 0.826904 0.180921 1\n As As15 1 0.392995 0.346866 0.072637 1\n As As16 1 0.393464 0.751156 0.181527 1\n As As17 1 0.893827 0.035620 0.256113 1\n As As18 1 0.907801 0.545397 0.391192 1\n As As19 1 0.113805 0.475268 0.363846 1\n As As20 1 0.030542 0.005313 0.489986 1\n As As21 1 0.092199 0.045397 0.391192 1\n As As22 1 0.106173 0.535620 0.256113 1\n As As23 1 0.886195 0.975268 0.363846 1\n As As24 1 0.969458 0.505313 0.489986 1\n As As25 1 0.393464 0.748844 0.318473 1\n As As26 1 0.392995 0.153134 0.427363 1\n As As27 1 0.610622 0.074394 0.426165 1\n As As28 1 0.611934 0.673096 0.319079 1\n As As29 1 0.606536 0.248844 0.318473 1\n As As30 1 0.607005 0.653134 0.427363 1\n As As31 1 0.388066 0.173096 0.319079 1\n As As32 1 0.389378 0.574394 0.426165 1\n", "surface_energy": 0.6619114931198421, "surface_energy_EV_PER_ANG2": 0.04131326781611648, "tasks": { "OUC": 872, "slab": 1154 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.70441200\n_cell_length_b 23.35767302\n_cell_length_c 28.10778800\n_cell_angle_alpha 78.43025148\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As48\n_cell_volume 2382.65046313\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.000000 0.432965 0.086200 1\n As As2 1 0.000000 0.954786 0.155798 1\n As As3 1 0.000000 0.114464 0.026396 1\n As As4 1 0.000000 0.544090 0.084677 1\n As As5 1 0.500000 0.077545 0.084377 1\n As As6 1 0.500000 0.548493 0.144394 1\n As As7 1 0.500000 0.487540 0.013764 1\n As As8 1 0.500000 0.968966 0.093078 1\n As As9 1 0.500000 0.195038 0.115793 1\n As As10 1 0.500000 0.686689 0.076507 1\n As As11 1 0.500000 0.302052 0.120034 1\n As As12 1 0.500000 0.793965 0.054776 1\n As As13 1 0.000000 0.420693 0.000680 1\n As As14 1 0.000000 0.812029 0.112020 1\n As As15 1 0.000000 0.213233 0.052955 1\n As As16 1 0.000000 0.703727 0.146673 1\n As As17 1 0.000000 0.446201 0.249886 1\n As As18 1 0.000000 0.941666 0.328114 1\n As As19 1 0.000000 0.058334 0.171886 1\n As As20 1 0.000000 0.553799 0.250114 1\n As As21 1 0.500000 0.053461 0.233045 1\n As As22 1 0.500000 0.557093 0.309758 1\n As As23 1 0.500000 0.442907 0.190242 1\n As As24 1 0.500000 0.946539 0.266955 1\n As As25 1 0.500000 0.203168 0.282196 1\n As As26 1 0.500000 0.692111 0.213646 1\n As As27 1 0.500000 0.307889 0.286354 1\n As As28 1 0.500000 0.796832 0.217804 1\n As As29 1 0.000000 0.302614 0.181064 1\n As As30 1 0.000000 0.803138 0.278272 1\n As As31 1 0.000000 0.196862 0.221728 1\n As As32 1 0.000000 0.697386 0.318936 1\n As As33 1 0.000000 0.455910 0.415323 1\n As As34 1 0.000000 0.885536 0.473604 1\n As As35 1 0.000000 0.045214 0.344202 1\n As As36 1 0.000000 0.567035 0.413800 1\n As As37 1 0.500000 0.031034 0.406922 1\n As As38 1 0.500000 0.512460 0.486236 1\n As As39 1 0.500000 0.451507 0.355606 1\n As As40 1 0.500000 0.922455 0.415623 1\n As As41 1 0.500000 0.206035 0.445224 1\n As As42 1 0.500000 0.697948 0.379966 1\n As As43 1 0.500000 0.313311 0.423493 1\n As As44 1 0.500000 0.804962 0.384207 1\n As As45 1 0.000000 0.296273 0.353327 1\n As As46 1 0.000000 0.786767 0.447045 1\n As As47 1 0.000000 0.187971 0.387980 1\n As As48 1 0.000000 0.579307 0.499320 1\n", "is_reconstructed": false, "miller_index": [ 0, 1, 2 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.70441200\n_cell_length_b 23.35767302\n_cell_length_c 28.10778800\n_cell_angle_alpha 78.43025148\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As48\n_cell_volume 2382.65046313\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.000000 0.432807 0.086224 1\n As As2 1 0.000000 0.954793 0.155626 1\n As As3 1 0.000000 0.114538 0.026381 1\n As As4 1 0.000000 0.543943 0.084672 1\n As As5 1 0.500000 0.077571 0.084302 1\n As As6 1 0.500000 0.548532 0.144348 1\n As As7 1 0.500000 0.487788 0.013924 1\n As As8 1 0.500000 0.969034 0.092908 1\n As As9 1 0.500000 0.195161 0.115596 1\n As As10 1 0.500000 0.686866 0.076476 1\n As As11 1 0.500000 0.302117 0.120051 1\n As As12 1 0.500000 0.794180 0.054787 1\n As As13 1 0.000000 0.421099 0.000566 1\n As As14 1 0.000000 0.812140 0.112065 1\n As As15 1 0.000000 0.213447 0.052745 1\n As As16 1 0.000000 0.703756 0.146573 1\n As As17 1 0.000000 0.446188 0.249803 1\n As As18 1 0.000000 0.941648 0.327972 1\n As As19 1 0.000000 0.058352 0.172028 1\n As As20 1 0.000000 0.553812 0.250198 1\n As As21 1 0.500000 0.053429 0.233173 1\n As As22 1 0.500000 0.557046 0.309866 1\n As As23 1 0.500000 0.442954 0.190134 1\n As As24 1 0.500000 0.946571 0.266827 1\n As As25 1 0.500000 0.203251 0.282039 1\n As As26 1 0.500000 0.692052 0.213602 1\n As As27 1 0.500000 0.307948 0.286398 1\n As As28 1 0.500000 0.796749 0.217961 1\n As As29 1 0.000000 0.302901 0.181105 1\n As As30 1 0.000000 0.802784 0.278443 1\n As As31 1 0.000000 0.197216 0.221557 1\n As As32 1 0.000000 0.697099 0.318895 1\n As As33 1 0.000000 0.456057 0.415328 1\n As As34 1 0.000000 0.885462 0.473619 1\n As As35 1 0.000000 0.045207 0.344374 1\n As As36 1 0.000000 0.567193 0.413776 1\n As As37 1 0.500000 0.030966 0.407092 1\n As As38 1 0.500000 0.512212 0.486076 1\n As As39 1 0.500000 0.451468 0.355652 1\n As As40 1 0.500000 0.922429 0.415698 1\n As As41 1 0.500000 0.205819 0.445213 1\n As As42 1 0.500000 0.697883 0.379949 1\n As As43 1 0.500000 0.313134 0.423524 1\n As As44 1 0.500000 0.804839 0.384404 1\n As As45 1 0.000000 0.296244 0.353427 1\n As As46 1 0.000000 0.786553 0.447255 1\n As As47 1 0.000000 0.187860 0.387935 1\n As As48 1 0.000000 0.578901 0.499434 1\n", "surface_energy": 0.46413209338096567, "surface_energy_EV_PER_ANG2": 0.028968848063846704, "tasks": { "OUC": 876, "slab": 1256 } }, { "area_fraction": 0.2674707352901814, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.70497800\n_cell_length_b 7.62351146\n_cell_length_c 29.09975273\n_cell_angle_alpha 86.13147240\n_cell_angle_beta 86.35008505\n_cell_angle_gamma 75.93651745\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As16\n_cell_volume 794.519650339\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.812756 0.225051 0.149436 1\n As As2 1 0.978579 0.022638 0.020203 1\n As As3 1 0.318686 0.971485 0.391142 1\n As As4 1 0.569159 0.593229 0.268452 1\n As As5 1 0.430841 0.906771 0.231548 1\n As As6 1 0.681314 0.528515 0.108858 1\n As As7 1 0.021421 0.477362 0.479797 1\n As As8 1 0.187244 0.274949 0.350564 1\n As As9 1 0.839852 0.043131 0.277166 1\n As As10 1 0.087011 0.672993 0.152986 1\n As As11 1 0.364481 0.243775 0.027263 1\n As As12 1 0.590011 0.425634 0.394345 1\n As As13 1 0.409989 0.074366 0.105655 1\n As As14 1 0.635519 0.256225 0.472737 1\n As As15 1 0.912989 0.827007 0.347014 1\n As As16 1 0.160148 0.456869 0.222834 1\n", "is_reconstructed": false, "miller_index": [ 0, 2, 1 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.70497800\n_cell_length_b 7.62351146\n_cell_length_c 29.09975273\n_cell_angle_alpha 86.13147240\n_cell_angle_beta 86.35008505\n_cell_angle_gamma 75.93651745\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As16\n_cell_volume 794.519650339\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.812689 0.225170 0.149450 1\n As As2 1 0.978397 0.023217 0.019987 1\n As As3 1 0.318643 0.971555 0.391158 1\n As As4 1 0.569508 0.592683 0.268300 1\n As As5 1 0.430492 0.907317 0.231700 1\n As As6 1 0.681357 0.528445 0.108842 1\n As As7 1 0.021603 0.476783 0.480013 1\n As As8 1 0.187311 0.274830 0.350550 1\n As As9 1 0.839578 0.043525 0.277320 1\n As As10 1 0.087048 0.672942 0.152962 1\n As As11 1 0.364253 0.244104 0.027392 1\n As As12 1 0.590048 0.425637 0.394268 1\n As As13 1 0.409952 0.074363 0.105732 1\n As As14 1 0.635747 0.255896 0.472608 1\n As As15 1 0.912952 0.827058 0.347038 1\n As As16 1 0.160422 0.456475 0.222680 1\n", "surface_energy": 0.4477959750182886, "surface_energy_EV_PER_ANG2": 0.027949227706732187, "tasks": { "OUC": 878, "slab": 1083 } }, { "area_fraction": 0.19995688394226696, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68423700\n_cell_length_b 13.62895979\n_cell_length_c 49.99523019\n_cell_angle_alpha 84.30334912\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As64\n_cell_volume 3175.99646941\n_cell_formula_units_Z 64\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.068670 0.545553 0.325741 1\n As As2 1 0.068670 0.045553 0.075741 1\n As As3 1 0.068670 0.420553 0.263241 1\n As As4 1 0.068670 0.920553 0.013241 1\n As As5 1 0.068670 0.670553 0.388241 1\n As As6 1 0.068670 0.170553 0.138241 1\n As As7 1 0.068670 0.795553 0.450741 1\n As As8 1 0.068670 0.295553 0.200741 1\n As As9 1 0.931330 0.954447 0.424259 1\n As As10 1 0.931330 0.454447 0.174259 1\n As As11 1 0.931330 0.829447 0.361759 1\n As As12 1 0.931330 0.329447 0.111759 1\n As As13 1 0.931330 0.079447 0.486759 1\n As As14 1 0.931330 0.579447 0.236759 1\n As As15 1 0.931330 0.704447 0.299259 1\n As As16 1 0.931330 0.204447 0.049259 1\n As As17 1 0.568670 0.891947 0.393009 1\n As As18 1 0.568670 0.391947 0.143009 1\n As As19 1 0.568670 0.766947 0.330509 1\n As As20 1 0.568670 0.266947 0.080509 1\n As As21 1 0.568670 0.016947 0.455509 1\n As As22 1 0.568670 0.516947 0.205509 1\n As As23 1 0.568670 0.641947 0.268009 1\n As As24 1 0.568670 0.141947 0.018009 1\n As As25 1 0.431330 0.483053 0.294491 1\n As As26 1 0.431330 0.983053 0.044491 1\n As As27 1 0.431330 0.858053 0.481991 1\n As As28 1 0.431330 0.358053 0.231991 1\n As As29 1 0.431330 0.608053 0.356991 1\n As As30 1 0.431330 0.108053 0.106991 1\n As As31 1 0.431330 0.733053 0.419491 1\n As As32 1 0.431330 0.233053 0.169491 1\n As As33 1 0.068670 0.108053 0.356991 1\n As As34 1 0.068670 0.608053 0.106991 1\n As As35 1 0.068670 0.983053 0.294491 1\n As As36 1 0.068670 0.483053 0.044491 1\n As As37 1 0.068670 0.233053 0.419491 1\n As As38 1 0.068670 0.733053 0.169491 1\n As As39 1 0.068670 0.358053 0.481991 1\n As As40 1 0.068670 0.858053 0.231991 1\n As As41 1 0.931330 0.266947 0.330509 1\n As As42 1 0.931330 0.766947 0.080509 1\n As As43 1 0.931330 0.141947 0.268009 1\n As As44 1 0.931330 0.641947 0.018009 1\n As As45 1 0.931330 0.391947 0.393009 1\n As As46 1 0.931330 0.891947 0.143009 1\n As As47 1 0.931330 0.516947 0.455509 1\n As As48 1 0.931330 0.016947 0.205509 1\n As As49 1 0.568670 0.329447 0.361759 1\n As As50 1 0.568670 0.829447 0.111759 1\n As As51 1 0.568670 0.204447 0.299259 1\n As As52 1 0.568670 0.704447 0.049259 1\n As As53 1 0.568670 0.454447 0.424259 1\n As As54 1 0.568670 0.954447 0.174259 1\n As As55 1 0.568670 0.579447 0.486759 1\n As As56 1 0.568670 0.079447 0.236759 1\n As As57 1 0.431330 0.170553 0.388241 1\n As As58 1 0.431330 0.670553 0.138241 1\n As As59 1 0.431330 0.045553 0.325741 1\n As As60 1 0.431330 0.545553 0.075741 1\n As As61 1 0.431330 0.295553 0.450741 1\n As As62 1 0.431330 0.795553 0.200741 1\n As As63 1 0.431330 0.920553 0.263241 1\n As As64 1 0.431330 0.420553 0.013241 1\n", "is_reconstructed": false, "miller_index": [ 1, 2, 0 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68423700\n_cell_length_b 13.62895979\n_cell_length_c 49.99523019\n_cell_angle_alpha 84.30334912\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As64\n_cell_volume 3175.99646941\n_cell_formula_units_Z 64\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.068315 0.546322 0.325818 1\n As As2 1 0.050471 0.043690 0.079501 1\n As As3 1 0.068614 0.420617 0.263314 1\n As As4 1 0.950050 0.977523 0.011322 1\n As As5 1 0.071773 0.673223 0.388341 1\n As As6 1 0.066959 0.169550 0.139048 1\n As As7 1 0.070621 0.803710 0.449000 1\n As As8 1 0.068153 0.295464 0.201088 1\n As As9 1 0.949529 0.956310 0.420499 1\n As As10 1 0.931685 0.453678 0.174182 1\n As As11 1 0.933041 0.830450 0.360952 1\n As As12 1 0.928227 0.326777 0.111659 1\n As As13 1 0.049950 0.022477 0.488678 1\n As As14 1 0.931386 0.579383 0.236686 1\n As As15 1 0.931847 0.704536 0.298912 1\n As As16 1 0.929379 0.196290 0.051000 1\n As As17 1 0.567117 0.894583 0.391696 1\n As As18 1 0.568009 0.390366 0.143093 1\n As As19 1 0.569501 0.767740 0.329989 1\n As As20 1 0.559860 0.263579 0.080751 1\n As As21 1 0.667463 0.031907 0.455532 1\n As As22 1 0.569081 0.516828 0.205400 1\n As As23 1 0.568159 0.641771 0.267880 1\n As As24 1 0.629915 0.113137 0.018700 1\n As As25 1 0.430919 0.483172 0.294600 1\n As As26 1 0.332537 0.968093 0.044468 1\n As As27 1 0.370085 0.886863 0.481300 1\n As As28 1 0.431841 0.358229 0.232120 1\n As As29 1 0.431991 0.609634 0.356907 1\n As As30 1 0.432883 0.105417 0.108304 1\n As As31 1 0.440140 0.736421 0.419249 1\n As As32 1 0.430499 0.232260 0.170011 1\n As As33 1 0.068009 0.109634 0.356907 1\n As As34 1 0.067117 0.605417 0.108304 1\n As As35 1 0.069081 0.983172 0.294600 1\n As As36 1 0.167463 0.468093 0.044468 1\n As As37 1 0.059860 0.236421 0.419249 1\n As As38 1 0.069501 0.732260 0.170011 1\n As As39 1 0.129915 0.386863 0.481300 1\n As As40 1 0.068159 0.858229 0.232120 1\n As As41 1 0.930499 0.267740 0.329989 1\n As As42 1 0.940140 0.763579 0.080751 1\n As As43 1 0.931841 0.141771 0.267880 1\n As As44 1 0.870085 0.613137 0.018700 1\n As As45 1 0.932883 0.394583 0.391696 1\n As As46 1 0.931991 0.890366 0.143093 1\n As As47 1 0.832537 0.531907 0.455532 1\n As As48 1 0.930919 0.016828 0.205400 1\n As As49 1 0.566959 0.330450 0.360952 1\n As As50 1 0.571773 0.826777 0.111659 1\n As As51 1 0.568153 0.204536 0.298912 1\n As As52 1 0.570621 0.696290 0.051000 1\n As As53 1 0.550471 0.456310 0.420499 1\n As As54 1 0.568315 0.953678 0.174182 1\n As As55 1 0.450050 0.522477 0.488678 1\n As As56 1 0.568614 0.079383 0.236686 1\n As As57 1 0.428227 0.173223 0.388341 1\n As As58 1 0.433041 0.669550 0.139048 1\n As As59 1 0.431685 0.046322 0.325818 1\n As As60 1 0.449529 0.543690 0.079501 1\n As As61 1 0.429379 0.303710 0.449000 1\n As As62 1 0.431847 0.795464 0.201088 1\n As As63 1 0.431386 0.920617 0.263314 1\n As As64 1 0.549950 0.477523 0.011322 1\n", "surface_energy": 0.47664605260648485, "surface_energy_EV_PER_ANG2": 0.029749908000556748, "tasks": { "OUC": 877, "slab": 1251 } }, { "area_fraction": 0.021857387604357608, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.62138399\n_cell_length_b 7.62138399\n_cell_length_c 34.63523595\n_cell_angle_alpha 93.92621323\n_cell_angle_beta 93.92621323\n_cell_angle_gamma 97.26305515\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As40\n_cell_volume 1984.92301322\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.924875 0.136816 0.003423 1\n As As2 1 0.374875 0.586816 0.053423 1\n As As3 1 0.824875 0.036816 0.103423 1\n As As4 1 0.274875 0.486816 0.153423 1\n As As5 1 0.724875 0.936816 0.203423 1\n As As6 1 0.525125 0.313184 0.046577 1\n As As7 1 0.975125 0.763184 0.096577 1\n As As8 1 0.425125 0.213184 0.146577 1\n As As9 1 0.875125 0.663184 0.196577 1\n As As10 1 0.325125 0.113184 0.246577 1\n As As11 1 0.311816 0.099875 0.078423 1\n As As12 1 0.761816 0.549875 0.128423 1\n As As13 1 0.211816 0.999875 0.178423 1\n As As14 1 0.661816 0.449875 0.228423 1\n As As15 1 0.861816 0.649875 0.028423 1\n As As16 1 0.038184 0.250125 0.071577 1\n As As17 1 0.488184 0.700125 0.121577 1\n As As18 1 0.938184 0.150125 0.171577 1\n As As19 1 0.388184 0.600125 0.221577 1\n As As20 1 0.588184 0.800125 0.021577 1\n As As21 1 0.174875 0.386816 0.253423 1\n As As22 1 0.624875 0.836816 0.303423 1\n As As23 1 0.074875 0.286816 0.353423 1\n As As24 1 0.524875 0.736816 0.403423 1\n As As25 1 0.974875 0.186816 0.453423 1\n As As26 1 0.775125 0.563184 0.296577 1\n As As27 1 0.225125 0.013184 0.346577 1\n As As28 1 0.675125 0.463184 0.396577 1\n As As29 1 0.125125 0.913184 0.446577 1\n As As30 1 0.575125 0.363184 0.496577 1\n As As31 1 0.561816 0.349875 0.328423 1\n As As32 1 0.011816 0.799875 0.378423 1\n As As33 1 0.461816 0.249875 0.428423 1\n As As34 1 0.911816 0.699875 0.478423 1\n As As35 1 0.111816 0.899875 0.278423 1\n As As36 1 0.288184 0.500125 0.321577 1\n As As37 1 0.738184 0.950125 0.371577 1\n As As38 1 0.188184 0.400125 0.421577 1\n As As39 1 0.638184 0.850125 0.471577 1\n As As40 1 0.838184 0.050125 0.271577 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, 1 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.62138399\n_cell_length_b 7.62138399\n_cell_length_c 34.63523595\n_cell_angle_alpha 93.92621323\n_cell_angle_beta 93.92621323\n_cell_angle_gamma 97.26305515\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As40\n_cell_volume 1984.92301322\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.907117 0.014557 0.007255 1\n As As2 1 0.405875 0.671924 0.054281 1\n As As3 1 0.824260 0.028983 0.104450 1\n As As4 1 0.277144 0.522125 0.155178 1\n As As5 1 0.722674 0.927374 0.201838 1\n As As6 1 0.541368 0.392551 0.052185 1\n As As7 1 0.978570 0.758979 0.097416 1\n As As8 1 0.423537 0.246308 0.148129 1\n As As9 1 0.871584 0.657476 0.194652 1\n As As10 1 0.324818 0.113172 0.246297 1\n As As11 1 0.331489 0.154171 0.077271 1\n As As12 1 0.741487 0.536667 0.120811 1\n As As13 1 0.215724 0.016781 0.177272 1\n As As14 1 0.663567 0.456220 0.227970 1\n As As15 1 0.934248 0.704483 0.025004 1\n As As16 1 0.011999 0.227544 0.065420 1\n As As17 1 0.506295 0.737632 0.126032 1\n As As18 1 0.932276 0.150724 0.171736 1\n As As19 1 0.392026 0.613013 0.225167 1\n As As20 1 0.634885 0.786716 0.008040 1\n As As21 1 0.175182 0.386828 0.253703 1\n As As22 1 0.628416 0.842524 0.305348 1\n As As23 1 0.076463 0.253692 0.351871 1\n As As24 1 0.521430 0.741021 0.402584 1\n As As25 1 0.958632 0.107449 0.447815 1\n As As26 1 0.777326 0.572626 0.298162 1\n As As27 1 0.222856 0.977875 0.344822 1\n As As28 1 0.675740 0.471017 0.395550 1\n As As29 1 0.094125 0.828076 0.445719 1\n As As30 1 0.592883 0.485443 0.492745 1\n As As31 1 0.567724 0.349276 0.328264 1\n As As32 1 0.993705 0.762368 0.373968 1\n As As33 1 0.488001 0.272456 0.434580 1\n As As34 1 0.865115 0.713284 0.491960 1\n As As35 1 0.107974 0.886987 0.274833 1\n As As36 1 0.284276 0.483219 0.322728 1\n As As37 1 0.758513 0.963333 0.379189 1\n As As38 1 0.168511 0.345829 0.422729 1\n As As39 1 0.565752 0.795517 0.474996 1\n As As40 1 0.836433 0.043779 0.272030 1\n", "surface_energy": 0.48285631337636964, "surface_energy_EV_PER_ANG2": 0.030137522007959577, "tasks": { "OUC": 882, "slab": 1173 } }, { "area_fraction": 0.18498223687815485, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.62949837\n_cell_length_b 8.76781806\n_cell_length_c 23.89657145\n_cell_angle_alpha 96.03602101\n_cell_angle_beta 109.71609623\n_cell_angle_gamma 62.64430550\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As48\n_cell_volume 2383.3772031\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.906573 0.099434 0.250207 1\n As As2 1 0.878423 0.447734 0.126725 1\n As As3 1 0.911352 0.786845 0.061062 1\n As As4 1 0.988044 0.099260 0.021508 1\n As As5 1 0.104356 0.254058 0.181440 1\n As As6 1 0.124593 0.621644 0.122740 1\n As As7 1 0.065834 0.640899 0.213288 1\n As As8 1 0.105891 0.991604 0.130764 1\n As As9 1 0.135573 0.330406 0.093823 1\n As As10 1 0.892657 0.078863 0.089776 1\n As As11 1 0.925545 0.411626 0.031983 1\n As As12 1 0.851038 0.754259 0.145621 1\n As As13 1 0.402451 0.254559 0.191634 1\n As As14 1 0.407818 0.615881 0.122297 1\n As As15 1 0.408515 0.968832 0.053899 1\n As As16 1 0.621327 0.429357 0.147298 1\n As As17 1 0.606359 0.801057 0.046223 1\n As As18 1 0.621648 0.076910 0.221986 1\n As As19 1 0.664030 0.504150 0.061766 1\n As As20 1 0.623089 0.789337 0.207344 1\n As As21 1 0.606266 0.152180 0.114978 1\n As As22 1 0.393750 0.547916 0.217440 1\n As As23 1 0.411865 0.895894 0.155499 1\n As As24 1 0.395204 0.256327 0.072345 1\n As As25 1 0.011966 0.900755 0.478468 1\n As As26 1 0.875429 0.378346 0.377251 1\n As As27 1 0.895620 0.745970 0.318537 1\n As As28 1 0.093487 0.900407 0.249808 1\n As As29 1 0.088642 0.213177 0.438948 1\n As As30 1 0.121580 0.552287 0.373230 1\n As As31 1 0.074471 0.588375 0.467961 1\n As As32 1 0.107365 0.921123 0.410233 1\n As As33 1 0.149023 0.245702 0.354397 1\n As As34 1 0.894112 0.008448 0.369216 1\n As As35 1 0.934212 0.358993 0.286709 1\n As As36 1 0.864449 0.669612 0.406166 1\n As As37 1 0.393524 0.198954 0.453759 1\n As As38 1 0.378692 0.570663 0.352712 1\n As As39 1 0.378363 0.923070 0.278043 1\n As As40 1 0.592226 0.384096 0.377711 1\n As As41 1 0.597553 0.745461 0.308384 1\n As As42 1 0.591386 0.031276 0.446093 1\n As As43 1 0.606220 0.452117 0.282560 1\n As As44 1 0.604790 0.743697 0.427700 1\n As As45 1 0.588108 0.104126 0.344506 1\n As As46 1 0.335943 0.495847 0.438237 1\n As As47 1 0.393740 0.847812 0.385055 1\n As As48 1 0.376902 0.210659 0.292670 1\n", "is_reconstructed": false, "miller_index": [ 1, 2, 2 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.62949837\n_cell_length_b 8.76781806\n_cell_length_c 23.89657145\n_cell_angle_alpha 96.03602101\n_cell_angle_beta 109.71609623\n_cell_angle_gamma 62.64430550\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As48\n_cell_volume 2383.3772031\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.906546 0.099463 0.250209 1\n As As2 1 0.878423 0.447750 0.126717 1\n As As3 1 0.911352 0.786847 0.061071 1\n As As4 1 0.988068 0.099239 0.021508 1\n As As5 1 0.104355 0.254040 0.181442 1\n As As6 1 0.124599 0.621672 0.122743 1\n As As7 1 0.065836 0.640940 0.213310 1\n As As8 1 0.105900 0.991618 0.130764 1\n As As9 1 0.135621 0.330349 0.093822 1\n As As10 1 0.892678 0.078815 0.089770 1\n As As11 1 0.925521 0.411608 0.031974 1\n As As12 1 0.851031 0.754259 0.145615 1\n As As13 1 0.402455 0.254555 0.191630 1\n As As14 1 0.407854 0.615882 0.122305 1\n As As15 1 0.408541 0.968831 0.053902 1\n As As16 1 0.621306 0.429361 0.147270 1\n As As17 1 0.606352 0.801037 0.046224 1\n As As18 1 0.621653 0.076955 0.221969 1\n As As19 1 0.664024 0.504191 0.061787 1\n As As20 1 0.623096 0.789303 0.207349 1\n As As21 1 0.606252 0.152155 0.114976 1\n As As22 1 0.393729 0.547903 0.217430 1\n As As23 1 0.411894 0.895854 0.155503 1\n As As24 1 0.395225 0.256312 0.072339 1\n As As25 1 0.011933 0.900768 0.478475 1\n As As26 1 0.875419 0.378328 0.377248 1\n As As27 1 0.895622 0.745990 0.318536 1\n As As28 1 0.093515 0.900390 0.249809 1\n As As29 1 0.088653 0.213165 0.438939 1\n As As30 1 0.121570 0.552281 0.373230 1\n As As31 1 0.074495 0.588397 0.467981 1\n As As32 1 0.107351 0.921167 0.410231 1\n As As33 1 0.149023 0.245704 0.354403 1\n As As34 1 0.894110 0.008431 0.369211 1\n As As35 1 0.934214 0.358945 0.286686 1\n As As36 1 0.864394 0.669663 0.406165 1\n As As37 1 0.393540 0.198976 0.453758 1\n As As38 1 0.378720 0.570639 0.352744 1\n As As39 1 0.378358 0.923027 0.278058 1\n As As40 1 0.592173 0.384107 0.377701 1\n As As41 1 0.597550 0.745454 0.308390 1\n As As42 1 0.591360 0.031274 0.446094 1\n As As43 1 0.606246 0.452132 0.282570 1\n As As44 1 0.604767 0.743723 0.427701 1\n As As45 1 0.588088 0.104160 0.344502 1\n As As46 1 0.335945 0.495811 0.438214 1\n As As47 1 0.393756 0.847835 0.385057 1\n As As48 1 0.376890 0.210694 0.292666 1\n", "surface_energy": 0.42952024535375916, "surface_energy_EV_PER_ANG2": 0.026808546328611824, "tasks": { "OUC": 881, "slab": 1205 } }, { "area_fraction": 0.23079562930325395, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.97261978\n_cell_length_b 6.01199107\n_cell_length_c 22.54231099\n_cell_angle_alpha 89.22441165\n_cell_angle_beta 88.26010003\n_cell_angle_gamma 78.98298163\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As16\n_cell_volume 794.125874802\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.292330 0.332184 0.879649 1\n As As2 1 0.667330 0.457184 0.754649 1\n As As3 1 0.457670 0.917816 0.870351 1\n As As4 1 0.082670 0.792816 0.995351 1\n As As5 1 0.871768 0.934996 0.853170 1\n As As6 1 0.496768 0.809996 0.978170 1\n As As7 1 0.253232 0.440004 0.771830 1\n As As8 1 0.878232 0.315004 0.896830 1\n As As9 1 0.042330 0.582184 0.629649 1\n As As10 1 0.417330 0.707184 0.504649 1\n As As11 1 0.207670 0.167816 0.620351 1\n As As12 1 0.832670 0.042816 0.745351 1\n As As13 1 0.621768 0.184996 0.603170 1\n As As14 1 0.246768 0.059996 0.728170 1\n As As15 1 0.003232 0.690004 0.521830 1\n As As16 1 0.628232 0.565004 0.646830 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.97261978\n_cell_length_b 6.01199107\n_cell_length_c 22.54231099\n_cell_angle_alpha 89.22441165\n_cell_angle_beta 88.26010003\n_cell_angle_gamma 78.98298163\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As16\n_cell_volume 794.125874802\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.305254 0.308344 0.879580 1\n As As2 1 0.665545 0.454600 0.758460 1\n As As3 1 0.465748 0.904813 0.860281 1\n As As4 1 0.055004 0.971125 0.989390 1\n As As5 1 0.885207 0.902786 0.847105 1\n As As6 1 0.415270 0.775747 0.963149 1\n As As7 1 0.250901 0.438221 0.773657 1\n As As8 1 0.915795 0.244637 0.907869 1\n As As9 1 0.034252 0.595187 0.639719 1\n As As10 1 0.444996 0.528875 0.510610 1\n As As11 1 0.194746 0.191656 0.620420 1\n As As12 1 0.834455 0.045400 0.741540 1\n As As13 1 0.584205 0.255363 0.592131 1\n As As14 1 0.249099 0.061779 0.726343 1\n As As15 1 0.084730 0.724253 0.536851 1\n As As16 1 0.614793 0.597214 0.652895 1\n", "surface_energy": 0.4328920122519133, "surface_energy_EV_PER_ANG2": 0.02701899547524983, "tasks": { "OUC": 870, "slab": 1086 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.01137639\n_cell_length_b 8.76445430\n_cell_length_c 23.49294894\n_cell_angle_alpha 92.30782285\n_cell_angle_beta 93.53332321\n_cell_angle_gamma 105.09861082\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As24\n_cell_volume 1190.72036452\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.575035 0.591417 0.822396 1\n As As2 1 0.699021 0.254789 0.915730 1\n As As3 1 0.605122 0.815424 0.974873 1\n As As4 1 0.966656 0.060247 0.756931 1\n As As5 1 0.994967 0.697277 0.822120 1\n As As6 1 0.112206 0.352404 0.904633 1\n As As7 1 0.971230 0.342607 0.786023 1\n As As8 1 0.032234 0.979317 0.855903 1\n As As9 1 0.117458 0.632276 0.922598 1\n As As10 1 0.786429 0.611977 0.982502 1\n As As11 1 0.560363 0.303404 0.811937 1\n As As12 1 0.636201 0.959897 0.884641 1\n As As13 1 0.387794 0.647596 0.595367 1\n As As14 1 0.505033 0.302723 0.677880 1\n As As15 1 0.533344 0.939753 0.743069 1\n As As16 1 0.894878 0.184576 0.525127 1\n As As17 1 0.800979 0.745211 0.584270 1\n As As18 1 0.924965 0.408583 0.677604 1\n As As19 1 0.713571 0.388023 0.517498 1\n As As20 1 0.863799 0.040103 0.615359 1\n As As21 1 0.939637 0.696596 0.688063 1\n As As22 1 0.528770 0.657393 0.713977 1\n As As23 1 0.382542 0.367724 0.577402 1\n As As24 1 0.467766 0.020683 0.644097 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 2 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.01137639\n_cell_length_b 8.76445430\n_cell_length_c 23.49294894\n_cell_angle_alpha 92.30782285\n_cell_angle_beta 93.53332321\n_cell_angle_gamma 105.09861082\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As24\n_cell_volume 1190.72036452\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.562530 0.589572 0.821052 1\n As As2 1 0.683209 0.253471 0.915050 1\n As As3 1 0.581653 0.813768 0.974216 1\n As As4 1 0.966312 0.060656 0.758270 1\n As As5 1 0.983104 0.695862 0.823211 1\n As As6 1 0.098537 0.351675 0.906533 1\n As As7 1 0.966958 0.342352 0.787527 1\n As As8 1 0.020574 0.977515 0.857423 1\n As As9 1 0.097456 0.630293 0.924308 1\n As As10 1 0.758578 0.607416 0.981729 1\n As As11 1 0.552163 0.302267 0.810553 1\n As As12 1 0.621555 0.958812 0.883894 1\n As As13 1 0.401463 0.648325 0.593467 1\n As As14 1 0.516896 0.304138 0.676789 1\n As As15 1 0.533688 0.939344 0.741730 1\n As As16 1 0.918347 0.186232 0.525784 1\n As As17 1 0.816791 0.746529 0.584950 1\n As As18 1 0.937470 0.410428 0.678948 1\n As As19 1 0.741422 0.392584 0.518271 1\n As As20 1 0.878445 0.041188 0.616106 1\n As As21 1 0.947837 0.697733 0.689447 1\n As As22 1 0.533042 0.657648 0.712473 1\n As As23 1 0.402544 0.369707 0.575692 1\n As As24 1 0.479426 0.022485 0.642577 1\n", "surface_energy": 0.5157994561504937, "surface_energy_EV_PER_ANG2": 0.03219367134858681, "tasks": { "OUC": 884, "slab": 1145 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.70445100\n_cell_length_b 4.68545300\n_cell_length_c 22.88409000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As8\n_cell_volume 397.199860711\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.000000 0.931245 0.052980 1\n As As2 1 0.000000 0.068755 0.447020 1\n As As3 1 0.500000 0.431245 0.447020 1\n As As4 1 0.500000 0.568755 0.052980 1\n As As5 1 0.500000 0.931245 0.302980 1\n As As6 1 0.500000 0.068755 0.197020 1\n As As7 1 0.000000 0.431245 0.197020 1\n As As8 1 0.000000 0.568755 0.302980 1\n", "is_reconstructed": false, "miller_index": [ 0, 1, 0 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.70445100\n_cell_length_b 4.68545300\n_cell_length_c 22.88409000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As8\n_cell_volume 397.199860711\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.000000 0.913774 0.046321 1\n As As2 1 0.000000 0.086226 0.453679 1\n As As3 1 0.500000 0.413774 0.453679 1\n As As4 1 0.500000 0.586226 0.046321 1\n As As5 1 0.500000 0.932107 0.303194 1\n As As6 1 0.500000 0.067893 0.196806 1\n As As7 1 0.000000 0.432107 0.196806 1\n As As8 1 0.000000 0.567893 0.303194 1\n", "surface_energy": 0.7844823117149752, "surface_energy_EV_PER_ANG2": 0.04896353693471681, "tasks": { "OUC": 875, "slab": 1068 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.01267203\n_cell_length_b 10.07366135\n_cell_length_c 33.12684061\n_cell_angle_alpha 93.78291845\n_cell_angle_beta 93.03401507\n_cell_angle_gamma 96.50206667\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As40\n_cell_volume 1985.53529401\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.641521 0.040191 0.911077 1\n As As2 1 0.496702 0.569310 0.857431 1\n As As3 1 0.435390 0.149043 0.809681 1\n As As4 1 0.309887 0.713247 0.762766 1\n As As5 1 0.707530 0.423245 0.958281 1\n As As6 1 0.079152 0.517154 0.938360 1\n As As7 1 0.022714 0.108115 0.885190 1\n As As8 1 0.870841 0.638863 0.832078 1\n As As9 1 0.816060 0.235786 0.791561 1\n As As10 1 0.099877 0.911005 0.977620 1\n As As11 1 0.030507 0.747299 0.912396 1\n As As12 1 0.981518 0.348345 0.867734 1\n As As13 1 0.842633 0.871547 0.809268 1\n As As14 1 0.741287 0.454587 0.764009 1\n As As15 1 0.171785 0.148123 0.957486 1\n As As16 1 0.477597 0.922320 0.835052 1\n As As17 1 0.352816 0.480840 0.785871 1\n As As18 1 0.785610 0.193970 0.977812 1\n As As19 1 0.711835 0.835699 0.947934 1\n As As20 1 0.577363 0.347821 0.883878 1\n As As21 1 0.129159 0.861137 0.667922 1\n As As22 1 0.977286 0.391885 0.614810 1\n As As23 1 0.920848 0.982846 0.561640 1\n As As24 1 0.900123 0.588995 0.522380 1\n As As25 1 0.183940 0.264214 0.708439 1\n As As26 1 0.564610 0.350957 0.690319 1\n As As27 1 0.503298 0.930690 0.642569 1\n As As28 1 0.358479 0.459809 0.588923 1\n As As29 1 0.292470 0.076755 0.541719 1\n As As30 1 0.690113 0.786753 0.737234 1\n As As31 1 0.522403 0.577680 0.664948 1\n As As32 1 0.422637 0.152179 0.616122 1\n As As33 1 0.288165 0.664301 0.552066 1\n As As34 1 0.214390 0.306030 0.522188 1\n As As35 1 0.647184 0.019160 0.714129 1\n As As36 1 0.969493 0.752701 0.587604 1\n As As37 1 0.828215 0.351877 0.542514 1\n As As38 1 0.258713 0.045413 0.735991 1\n As As39 1 0.157367 0.628453 0.690732 1\n As As40 1 0.018482 0.151655 0.632266 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.01267203\n_cell_length_b 10.07366135\n_cell_length_c 33.12684061\n_cell_angle_alpha 93.78291845\n_cell_angle_beta 93.03401507\n_cell_angle_gamma 96.50206667\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As40\n_cell_volume 1985.53529401\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.633146 0.040598 0.915731 1\n As As2 1 0.518137 0.588893 0.863366 1\n As As3 1 0.408152 0.129006 0.804394 1\n As As4 1 0.312857 0.731405 0.765788 1\n As As5 1 0.720396 0.430709 0.956465 1\n As As6 1 0.097049 0.527577 0.939842 1\n As As7 1 0.995825 0.094365 0.882148 1\n As As8 1 0.897593 0.656705 0.837399 1\n As As9 1 0.792095 0.234823 0.790850 1\n As As10 1 0.131729 0.928392 0.977291 1\n As As11 1 0.031249 0.751971 0.915601 1\n As As12 1 0.945533 0.329430 0.862555 1\n As As13 1 0.851939 0.876569 0.808823 1\n As As14 1 0.709529 0.459764 0.769164 1\n As As15 1 0.180167 0.156501 0.951896 1\n As As16 1 0.476848 0.905955 0.830799 1\n As As17 1 0.335495 0.504376 0.794861 1\n As As18 1 0.801052 0.199201 0.976267 1\n As As19 1 0.731873 0.846568 0.955382 1\n As As20 1 0.560232 0.356612 0.885278 1\n As As21 1 0.102407 0.843295 0.662601 1\n As As22 1 0.004175 0.405635 0.617852 1\n As As23 1 0.902951 0.972423 0.560158 1\n As As24 1 0.868271 0.571608 0.522709 1\n As As25 1 0.207905 0.265177 0.709150 1\n As As26 1 0.591848 0.370994 0.695606 1\n As As27 1 0.481863 0.911107 0.636634 1\n As As28 1 0.366854 0.459402 0.584269 1\n As As29 1 0.279604 0.069291 0.543535 1\n As As30 1 0.687143 0.768595 0.734212 1\n As As31 1 0.523152 0.594045 0.669201 1\n As As32 1 0.439768 0.143388 0.614722 1\n As As33 1 0.268127 0.653432 0.544618 1\n As As34 1 0.198948 0.300799 0.523733 1\n As As35 1 0.664505 0.995624 0.705139 1\n As As36 1 0.968751 0.748029 0.584399 1\n As As37 1 0.819833 0.343499 0.548104 1\n As As38 1 0.290471 0.040236 0.730836 1\n As As39 1 0.148061 0.623431 0.691177 1\n As As40 1 0.054467 0.170570 0.637445 1\n", "surface_energy": 0.5908431384109609, "surface_energy_EV_PER_ANG2": 0.03687752980301753, "tasks": { "OUC": 880, "slab": 1252 } } ], "weighted_surface_energy": 0.44178561628877694, "weighted_surface_energy_EV_PER_ANG2": 0.02757409060389555 }, { "e_above_hull": 0, "material_id": "mp-19", "polymorph": 0, "pretty_formula": "Te", "shape_factor": 6.268236779605142, "spacegroup": { "number": 152, "symbol": "P3_121" }, "surface_anisotropy": 0.41573703081693675, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.96154715\n_cell_length_b 7.81180220\n_cell_length_c 27.02109800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 89.97416916\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te18\n_cell_volume 1258.38394788\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.500000 0.500000 0.038364 1\n Te Te2 1 0.500000 0.000000 0.121697 1\n Te Te3 1 0.833498 0.134601 0.022485 1\n Te Te4 1 0.833498 0.634601 0.105818 1\n Te Te5 1 0.166502 0.865399 0.022485 1\n Te Te6 1 0.166502 0.365399 0.105818 1\n Te Te7 1 0.500000 0.500000 0.205031 1\n Te Te8 1 0.500000 0.000000 0.288364 1\n Te Te9 1 0.833498 0.134601 0.189151 1\n Te Te10 1 0.833498 0.634601 0.272485 1\n Te Te11 1 0.166502 0.865399 0.189151 1\n Te Te12 1 0.166502 0.365399 0.272485 1\n Te Te13 1 0.500000 0.500000 0.371697 1\n Te Te14 1 0.500000 0.000000 0.455031 1\n Te Te15 1 0.833498 0.134601 0.355818 1\n Te Te16 1 0.833498 0.634601 0.439151 1\n Te Te17 1 0.166502 0.865399 0.355818 1\n Te Te18 1 0.166502 0.365399 0.439151 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.96154715\n_cell_length_b 7.81180220\n_cell_length_c 27.02109800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 89.97416916\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te18\n_cell_volume 1258.38394788\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.500000 0.500000 0.049271 1\n Te Te2 1 0.500000 0.000000 0.109783 1\n Te Te3 1 0.834541 0.121870 0.033922 1\n Te Te4 1 0.829538 0.637876 0.115403 1\n Te Te5 1 0.165459 0.878131 0.033922 1\n Te Te6 1 0.170462 0.362124 0.115403 1\n Te Te7 1 0.500000 0.500000 0.203437 1\n Te Te8 1 0.500000 0.000000 0.276555 1\n Te Te9 1 0.838641 0.134623 0.191191 1\n Te Te10 1 0.836341 0.641630 0.276199 1\n Te Te11 1 0.161359 0.865377 0.191191 1\n Te Te12 1 0.163659 0.358370 0.276199 1\n Te Te13 1 0.500000 0.500000 0.366087 1\n Te Te14 1 0.500000 0.000000 0.436237 1\n Te Te15 1 0.848055 0.142137 0.353009 1\n Te Te16 1 0.778446 0.678278 0.434591 1\n Te Te17 1 0.151945 0.857863 0.353009 1\n Te Te18 1 0.221554 0.321722 0.434591 1\n", "surface_energy": 0.35823566674934515, "surface_energy_EV_PER_ANG2": 0.02235931268082871, "tasks": { "OUC": 251, "slab": 317 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.95980201\n_cell_length_b 11.93753363\n_cell_length_c 27.07167400\n_cell_angle_alpha 79.10664838\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 89.99486439\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te27\n_cell_volume 1891.31766612\n_cell_formula_units_Z 27\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.500000 0.666667 0.066268 1\n Te Te2 1 0.500000 0.333333 0.010713 1\n Te Te3 1 0.500000 0.000000 0.121824 1\n Te Te4 1 0.833335 0.423016 0.070503 1\n Te Te5 1 0.833335 0.089683 0.014948 1\n Te Te6 1 0.833335 0.756350 0.126059 1\n Te Te7 1 0.166665 0.910317 0.029895 1\n Te Te8 1 0.166665 0.576984 0.141006 1\n Te Te9 1 0.166665 0.243650 0.085451 1\n Te Te10 1 0.500000 0.666667 0.232935 1\n Te Te11 1 0.500000 0.333333 0.177379 1\n Te Te12 1 0.500000 0.000000 0.288490 1\n Te Te13 1 0.833335 0.423016 0.237170 1\n Te Te14 1 0.833335 0.089683 0.181615 1\n Te Te15 1 0.833335 0.756350 0.292726 1\n Te Te16 1 0.166665 0.910317 0.196562 1\n Te Te17 1 0.166665 0.576984 0.307673 1\n Te Te18 1 0.166665 0.243650 0.252117 1\n Te Te19 1 0.500000 0.666667 0.399601 1\n Te Te20 1 0.500000 0.333333 0.344046 1\n Te Te21 1 0.500000 0.000000 0.455157 1\n Te Te22 1 0.833335 0.423016 0.403837 1\n Te Te23 1 0.833335 0.089683 0.348281 1\n Te Te24 1 0.833335 0.756350 0.459392 1\n Te Te25 1 0.166665 0.910317 0.363228 1\n Te Te26 1 0.166665 0.576984 0.474340 1\n Te Te27 1 0.166665 0.243650 0.418784 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.95980201\n_cell_length_b 11.93753363\n_cell_length_c 27.07167400\n_cell_angle_alpha 79.10664838\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 89.99486439\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te27\n_cell_volume 1891.31766612\n_cell_formula_units_Z 27\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.491013 0.659442 0.068477 1\n Te Te2 1 0.461981 0.337436 0.019604 1\n Te Te3 1 0.493282 0.992651 0.112385 1\n Te Te4 1 0.780942 0.435696 0.074485 1\n Te Te5 1 0.909504 0.114225 0.027233 1\n Te Te6 1 0.828975 0.759777 0.125921 1\n Te Te7 1 0.242586 0.958789 0.020668 1\n Te Te8 1 0.151405 0.573171 0.140957 1\n Te Te9 1 0.138146 0.241789 0.094859 1\n Te Te10 1 0.494829 0.660007 0.234315 1\n Te Te11 1 0.492842 0.325386 0.178994 1\n Te Te12 1 0.468173 0.985477 0.285972 1\n Te Te13 1 0.839322 0.426702 0.238144 1\n Te Te14 1 0.823927 0.078447 0.184331 1\n Te Te15 1 0.826205 0.754031 0.294031 1\n Te Te16 1 0.155189 0.899844 0.189300 1\n Te Te17 1 0.161209 0.570928 0.309560 1\n Te Te18 1 0.161327 0.245905 0.253368 1\n Te Te19 1 0.489828 0.662514 0.396331 1\n Te Te20 1 0.507771 0.333768 0.345038 1\n Te Te21 1 0.598934 0.018766 0.442011 1\n Te Te22 1 0.849870 0.415558 0.406137 1\n Te Te23 1 0.808894 0.077383 0.351749 1\n Te Te24 1 0.822075 0.757835 0.454726 1\n Te Te25 1 0.159111 0.893557 0.363007 1\n Te Te26 1 0.156183 0.582624 0.470995 1\n Te Te27 1 0.186475 0.238292 0.417403 1\n", "surface_energy": 0.2294129936403715, "surface_energy_EV_PER_ANG2": 0.014318833477402235, "tasks": { "OUC": 254, "slab": 314 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51237442\n_cell_length_b 12.74531707\n_cell_length_c 31.26264509\n_cell_angle_alpha 107.85500066\n_cell_angle_beta 90.00000615\n_cell_angle_gamma 79.80371590\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te24\n_cell_volume 1681.51112339\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.009475 0.250000 0.064869 1\n Te Te2 1 0.759475 0.750000 0.127369 1\n Te Te3 1 0.509475 0.250000 0.189869 1\n Te Te4 1 0.259475 0.750000 0.002369 1\n Te Te5 1 0.689383 0.083333 0.010417 1\n Te Te6 1 0.439383 0.583333 0.072917 1\n Te Te7 1 0.189383 0.083333 0.135417 1\n Te Te8 1 0.939383 0.583333 0.197917 1\n Te Te9 1 0.426142 0.416667 0.143465 1\n Te Te10 1 0.176142 0.916667 0.205965 1\n Te Te11 1 0.926142 0.416667 0.018465 1\n Te Te12 1 0.676142 0.916667 0.080965 1\n Te Te13 1 0.009475 0.250000 0.314869 1\n Te Te14 1 0.759475 0.750000 0.377369 1\n Te Te15 1 0.509475 0.250000 0.439869 1\n Te Te16 1 0.259475 0.750000 0.252369 1\n Te Te17 1 0.689383 0.083333 0.260417 1\n Te Te18 1 0.439383 0.583333 0.322917 1\n Te Te19 1 0.189383 0.083333 0.385417 1\n Te Te20 1 0.939383 0.583333 0.447917 1\n Te Te21 1 0.426142 0.416667 0.393465 1\n Te Te22 1 0.176142 0.916667 0.455965 1\n Te Te23 1 0.926142 0.416667 0.268465 1\n Te Te24 1 0.676142 0.916667 0.330965 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51237442\n_cell_length_b 12.74531707\n_cell_length_c 31.26264509\n_cell_angle_alpha 107.85500066\n_cell_angle_beta 90.00000615\n_cell_angle_gamma 79.80371590\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te24\n_cell_volume 1681.51112339\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.992286 0.256411 0.077205 1\n Te Te2 1 0.766862 0.755406 0.124890 1\n Te Te3 1 0.509355 0.262086 0.198248 1\n Te Te4 1 0.275129 0.835926 0.011603 1\n Te Te5 1 0.636003 0.119017 0.023908 1\n Te Te6 1 0.428420 0.586281 0.076066 1\n Te Te7 1 0.144849 0.088407 0.138232 1\n Te Te8 1 0.925651 0.595332 0.201570 1\n Te Te9 1 0.437779 0.423983 0.145991 1\n Te Te10 1 0.192151 0.916418 0.203853 1\n Te Te11 1 0.922039 0.422117 0.027541 1\n Te Te12 1 0.673897 0.929771 0.073687 1\n Te Te13 1 0.028428 0.242684 0.312343 1\n Te Te14 1 0.770334 0.736896 0.384647 1\n Te Te15 1 0.510821 0.244550 0.430793 1\n Te Te16 1 0.275235 0.750249 0.254481 1\n Te Te17 1 0.687651 0.071334 0.256764 1\n Te Te18 1 0.399922 0.578259 0.320102 1\n Te Te19 1 0.181369 0.080385 0.382268 1\n Te Te20 1 0.921688 0.547649 0.434426 1\n Te Te21 1 0.415365 0.410256 0.381129 1\n Te Te22 1 0.277722 0.830741 0.446731 1\n Te Te23 1 0.938108 0.404581 0.260086 1\n Te Te24 1 0.688935 0.911261 0.333444 1\n", "surface_energy": 0.3563567277587495, "surface_energy_EV_PER_ANG2": 0.022242038527810537, "tasks": { "OUC": 257, "slab": 313 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.81566100\n_cell_length_b 12.74531707\n_cell_length_c 27.07424400\n_cell_angle_alpha 100.19628122\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 72.14499877\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te36\n_cell_volume 2522.26636236\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.625000 0.750000 0.107325 1\n Te Te2 1 0.875000 0.250000 0.065658 1\n Te Te3 1 0.375000 0.250000 0.148992 1\n Te Te4 1 0.125000 0.750000 0.023992 1\n Te Te5 1 0.073858 0.583333 0.109532 1\n Te Te6 1 0.323858 0.083333 0.067865 1\n Te Te7 1 0.823858 0.083333 0.151198 1\n Te Te8 1 0.573858 0.583333 0.026198 1\n Te Te9 1 0.176142 0.916667 0.137310 1\n Te Te10 1 0.426142 0.416667 0.095643 1\n Te Te11 1 0.926142 0.416667 0.012310 1\n Te Te12 1 0.676142 0.916667 0.053976 1\n Te Te13 1 0.625000 0.750000 0.273992 1\n Te Te14 1 0.875000 0.250000 0.232325 1\n Te Te15 1 0.375000 0.250000 0.315658 1\n Te Te16 1 0.125000 0.750000 0.190658 1\n Te Te17 1 0.073858 0.583333 0.276198 1\n Te Te18 1 0.323858 0.083333 0.234532 1\n Te Te19 1 0.823858 0.083333 0.317865 1\n Te Te20 1 0.573858 0.583333 0.192865 1\n Te Te21 1 0.176142 0.916667 0.303976 1\n Te Te22 1 0.426142 0.416667 0.262310 1\n Te Te23 1 0.926142 0.416667 0.178976 1\n Te Te24 1 0.676142 0.916667 0.220643 1\n Te Te25 1 0.625000 0.750000 0.440658 1\n Te Te26 1 0.875000 0.250000 0.398992 1\n Te Te27 1 0.375000 0.250000 0.482325 1\n Te Te28 1 0.125000 0.750000 0.357325 1\n Te Te29 1 0.073858 0.583333 0.442865 1\n Te Te30 1 0.323858 0.083333 0.401198 1\n Te Te31 1 0.823858 0.083333 0.484532 1\n Te Te32 1 0.573858 0.583333 0.359532 1\n Te Te33 1 0.176142 0.916667 0.470643 1\n Te Te34 1 0.426142 0.416667 0.428976 1\n Te Te35 1 0.926142 0.416667 0.345643 1\n Te Te36 1 0.676142 0.916667 0.387310 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.81566100\n_cell_length_b 12.74531707\n_cell_length_c 27.07424400\n_cell_angle_alpha 100.19628122\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 72.14499877\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te36\n_cell_volume 2522.26636236\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.622581 0.759149 0.114407 1\n Te Te2 1 0.866407 0.278017 0.082277 1\n Te Te3 1 0.386429 0.249383 0.146264 1\n Te Te4 1 0.105307 0.707559 0.032987 1\n Te Te5 1 0.083565 0.589610 0.107385 1\n Te Te6 1 0.353679 0.082836 0.066714 1\n Te Te7 1 0.832890 0.082209 0.152011 1\n Te Te8 1 0.561635 0.595882 0.033817 1\n Te Te9 1 0.188181 0.924031 0.137423 1\n Te Te10 1 0.456503 0.412782 0.093807 1\n Te Te11 1 0.907352 0.432612 0.022060 1\n Te Te12 1 0.703222 0.911664 0.059015 1\n Te Te13 1 0.624425 0.756679 0.276331 1\n Te Te14 1 0.885143 0.252237 0.240232 1\n Te Te15 1 0.372377 0.251485 0.314749 1\n Te Te16 1 0.143220 0.758349 0.193540 1\n Te Te17 1 0.068337 0.576488 0.264098 1\n Te Te18 1 0.316946 0.084463 0.231448 1\n Te Te19 1 0.820540 0.087167 0.319192 1\n Te Te20 1 0.565179 0.592634 0.192483 1\n Te Te21 1 0.176864 0.919931 0.307619 1\n Te Te22 1 0.421522 0.417403 0.259102 1\n Te Te23 1 0.930609 0.425750 0.181903 1\n Te Te24 1 0.680140 0.924789 0.222626 1\n Te Te25 1 0.628086 0.746593 0.431799 1\n Te Te26 1 0.883978 0.230145 0.408292 1\n Te Te27 1 0.359172 0.251021 0.475780 1\n Te Te28 1 0.119995 0.760121 0.367235 1\n Te Te29 1 0.054503 0.557036 0.425866 1\n Te Te30 1 0.316135 0.083117 0.394724 1\n Te Te31 1 0.841570 0.075120 0.475904 1\n Te Te32 1 0.562642 0.584788 0.355740 1\n Te Te33 1 0.148052 0.896140 0.463265 1\n Te Te34 1 0.410599 0.412216 0.425641 1\n Te Te35 1 0.930913 0.415669 0.344507 1\n Te Te36 1 0.671300 0.914928 0.379753 1\n", "surface_energy": 0.23024633931098165, "surface_energy_EV_PER_ANG2": 0.014370846825457344, "tasks": { "OUC": 250, "slab": 334 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.47542099\n_cell_length_b 9.82878266\n_cell_length_c 25.82106683\n_cell_angle_alpha 91.12393462\n_cell_angle_beta 91.54450398\n_cell_angle_gamma 93.88494210\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te27\n_cell_volume 1891.70001381\n_cell_formula_units_Z 27\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.260730 0.833333 0.072603 1\n Te Te2 1 0.871842 0.500000 0.128158 1\n Te Te3 1 0.649620 0.166667 0.017047 1\n Te Te4 1 0.817555 0.700762 0.049873 1\n Te Te5 1 0.428665 0.367428 0.105429 1\n Te Te6 1 0.039777 0.034095 0.160984 1\n Te Te7 1 0.671715 0.965905 0.127524 1\n Te Te8 1 0.449493 0.632572 0.016413 1\n Te Te9 1 0.060603 0.299238 0.071969 1\n Te Te10 1 0.094064 0.833333 0.239270 1\n Te Te11 1 0.705175 0.500000 0.294825 1\n Te Te12 1 0.482953 0.166667 0.183714 1\n Te Te13 1 0.650888 0.700762 0.216540 1\n Te Te14 1 0.261999 0.367428 0.272095 1\n Te Te15 1 0.873110 0.034095 0.327651 1\n Te Te16 1 0.505048 0.965905 0.294191 1\n Te Te17 1 0.282826 0.632572 0.183080 1\n Te Te18 1 0.893937 0.299238 0.238635 1\n Te Te19 1 0.927397 0.833333 0.405936 1\n Te Te20 1 0.538508 0.500000 0.461492 1\n Te Te21 1 0.316286 0.166667 0.350381 1\n Te Te22 1 0.484222 0.700762 0.383207 1\n Te Te23 1 0.095332 0.367428 0.438762 1\n Te Te24 1 0.706444 0.034095 0.494317 1\n Te Te25 1 0.338382 0.965905 0.460857 1\n Te Te26 1 0.116160 0.632572 0.349746 1\n Te Te27 1 0.727270 0.299238 0.405302 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.47542099\n_cell_length_b 9.82878266\n_cell_length_c 25.82106683\n_cell_angle_alpha 91.12393462\n_cell_angle_beta 91.54450398\n_cell_angle_gamma 93.88494210\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te27\n_cell_volume 1891.70001381\n_cell_formula_units_Z 27\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.265041 0.806752 0.088522 1\n Te Te2 1 0.856080 0.501479 0.138149 1\n Te Te3 1 0.616177 0.214444 0.034816 1\n Te Te4 1 0.809815 0.678218 0.053279 1\n Te Te5 1 0.414551 0.340318 0.107574 1\n Te Te6 1 0.025405 0.041123 0.153289 1\n Te Te7 1 0.664410 0.949332 0.129072 1\n Te Te8 1 0.448711 0.619791 0.026757 1\n Te Te9 1 0.982224 0.276048 0.070996 1\n Te Te10 1 0.090271 0.828006 0.246443 1\n Te Te11 1 0.718114 0.495011 0.295864 1\n Te Te12 1 0.474603 0.145495 0.190416 1\n Te Te13 1 0.678655 0.704126 0.214026 1\n Te Te14 1 0.278962 0.376040 0.257069 1\n Te Te15 1 0.882222 0.032671 0.326782 1\n Te Te16 1 0.509881 0.961974 0.296788 1\n Te Te17 1 0.287354 0.629844 0.181654 1\n Te Te18 1 0.905589 0.291861 0.236528 1\n Te Te19 1 0.888210 0.847768 0.413505 1\n Te Te20 1 0.575772 0.512712 0.452304 1\n Te Te21 1 0.328272 0.167330 0.361870 1\n Te Te22 1 0.504295 0.706737 0.373823 1\n Te Te23 1 0.125267 0.411934 0.421646 1\n Te Te24 1 0.693908 0.014274 0.484753 1\n Te Te25 1 0.342188 0.001461 0.451292 1\n Te Te26 1 0.123739 0.627632 0.344277 1\n Te Te27 1 0.760289 0.317621 0.398507 1\n", "surface_energy": 0.23945885469127523, "surface_energy_EV_PER_ANG2": 0.014945846835462082, "tasks": { "OUC": 252, "slab": 316 } }, { "area_fraction": 0.012008359207223967, "initial_structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51237442\n_cell_length_b 4.51237442\n_cell_length_c 23.83959600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000615\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te6\n_cell_volume 420.377780847\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.268950 0.268950 0.125000 1\n Te Te2 1 0.000000 0.731050 0.041667 1\n Te Te3 1 0.731050 0.000000 0.208333 1\n Te Te4 1 0.268950 0.268950 0.375000 1\n Te Te5 1 0.000000 0.731050 0.291667 1\n Te Te6 1 0.731050 0.000000 0.458333 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51237442\n_cell_length_b 4.51237442\n_cell_length_c 23.83959600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000615\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te6\n_cell_volume 420.377780847\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.333927 0.332994 0.124222 1\n Te Te2 1 0.000006 0.666443 0.053041 1\n Te Te3 1 0.667073 0.999557 0.195937 1\n Te Te4 1 0.332994 0.333927 0.375778 1\n Te Te5 1 0.999557 0.667073 0.304063 1\n Te Te6 1 0.666443 0.000006 0.446959 1\n", "surface_energy": 0.32019627018431013, "surface_energy_EV_PER_ANG2": 0.01998508018269286, "tasks": { "OUC": 259, "slab": 308 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51237442\n_cell_length_b 10.81510389\n_cell_length_c 28.50727244\n_cell_angle_alpha 86.29691540\n_cell_angle_beta 90.00000337\n_cell_angle_gamma 65.34023755\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te18\n_cell_volume 1261.13328875\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.890792 0.743683 0.189079 1\n Te Te2 1 0.057459 0.077017 0.105746 1\n Te Te3 1 0.724125 0.410350 0.272413 1\n Te Te4 1 0.390792 0.743683 0.439079 1\n Te Te5 1 0.557459 0.077017 0.355746 1\n Te Te6 1 0.224125 0.410350 0.022413 1\n Te Te7 1 0.508827 0.722222 0.111111 1\n Te Te8 1 0.675494 0.055556 0.027778 1\n Te Te9 1 0.342161 0.388889 0.194444 1\n Te Te10 1 0.008827 0.722222 0.361111 1\n Te Te11 1 0.175494 0.055556 0.277778 1\n Te Te12 1 0.842161 0.388889 0.444444 1\n Te Te13 1 0.433714 0.700761 0.283143 1\n Te Te14 1 0.600381 0.034095 0.199810 1\n Te Te15 1 0.267047 0.367428 0.366477 1\n Te Te16 1 0.933714 0.700761 0.033143 1\n Te Te17 1 0.100381 0.034095 0.449810 1\n Te Te18 1 0.767047 0.367428 0.116477 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51237442\n_cell_length_b 10.81510389\n_cell_length_c 28.50727244\n_cell_angle_alpha 86.29691540\n_cell_angle_beta 90.00000337\n_cell_angle_gamma 65.34023755\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te18\n_cell_volume 1261.13328875\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.896975 0.742669 0.188634 1\n Te Te2 1 0.039732 0.060501 0.107790 1\n Te Te3 1 0.774011 0.403117 0.282302 1\n Te Te4 1 0.389302 0.744793 0.434950 1\n Te Te5 1 0.552234 0.064015 0.354940 1\n Te Te6 1 0.302795 0.409133 0.037412 1\n Te Te7 1 0.497690 0.722525 0.112296 1\n Te Te8 1 0.653670 0.051928 0.034625 1\n Te Te9 1 0.304514 0.390399 0.192287 1\n Te Te10 1 0.998296 0.721919 0.359926 1\n Te Te11 1 0.140867 0.054046 0.279935 1\n Te Te12 1 0.813080 0.392517 0.437597 1\n Te Te13 1 0.437868 0.701775 0.283588 1\n Te Te14 1 0.635802 0.041328 0.189921 1\n Te Te15 1 0.216287 0.383944 0.364433 1\n Te Te16 1 0.934443 0.699651 0.037272 1\n Te Te17 1 0.176617 0.035312 0.434811 1\n Te Te18 1 0.735818 0.380430 0.117283 1\n", "surface_energy": 0.29571929006622755, "surface_energy_EV_PER_ANG2": 0.018457347176907116, "tasks": { "OUC": 261, "slab": 311 } }, { "area_fraction": 0.03389319796918806, "initial_structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51158592\n_cell_length_b 7.47555934\n_cell_length_c 29.90290506\n_cell_angle_alpha 63.03243993\n_cell_angle_beta 72.43731653\n_cell_angle_gamma 72.43690910\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te12\n_cell_volume 840.66726126\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.884531 0.115510 0.096123 1\n Te Te2 1 0.384531 0.615510 0.221123 1\n Te Te3 1 0.647602 0.083333 0.020833 1\n Te Te4 1 0.147602 0.583333 0.145833 1\n Te Te5 1 0.217868 0.051157 0.195543 1\n Te Te6 1 0.717868 0.551157 0.070543 1\n Te Te7 1 0.884531 0.115510 0.346123 1\n Te Te8 1 0.384531 0.615510 0.471123 1\n Te Te9 1 0.647602 0.083333 0.270833 1\n Te Te10 1 0.147602 0.583333 0.395833 1\n Te Te11 1 0.217868 0.051157 0.445543 1\n Te Te12 1 0.717868 0.551157 0.320543 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51158592\n_cell_length_b 7.47555934\n_cell_length_c 29.90290506\n_cell_angle_alpha 63.03243993\n_cell_angle_beta 72.43731653\n_cell_angle_gamma 72.43690910\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te12\n_cell_volume 840.66726126\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.841989 0.101585 0.101260 1\n Te Te2 1 0.394190 0.602767 0.221394 1\n Te Te3 1 0.610004 0.055828 0.030381 1\n Te Te4 1 0.150990 0.562751 0.149040 1\n Te Te5 1 0.295891 0.068232 0.182529 1\n Te Te6 1 0.682026 0.620714 0.065680 1\n Te Te7 1 0.848159 0.103465 0.351130 1\n Te Te8 1 0.390278 0.611096 0.469588 1\n Te Te9 1 0.605504 0.064281 0.278623 1\n Te Te10 1 0.159500 0.564962 0.398632 1\n Te Te11 1 0.316372 0.045841 0.434416 1\n Te Te12 1 0.705103 0.598478 0.317324 1\n", "surface_energy": 0.19927471833117164, "surface_energy_EV_PER_ANG2": 0.012437750202210652, "tasks": { "OUC": 255, "slab": 312 } }, { "area_fraction": 0.6740725940710637, "initial_structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51237442\n_cell_length_b 5.95989900\n_cell_length_c 27.07424400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000308\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te9\n_cell_volume 630.56667127\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.000000 0.500000 0.044825 1\n Te Te2 1 0.731050 0.166667 0.000000 1\n Te Te3 1 0.268950 0.833333 0.121842 1\n Te Te4 1 0.000000 0.500000 0.211492 1\n Te Te5 1 0.731050 0.166667 0.166667 1\n Te Te6 1 0.268950 0.833333 0.288508 1\n Te Te7 1 0.000000 0.500000 0.378158 1\n Te Te8 1 0.731050 0.166667 0.333333 1\n Te Te9 1 0.268950 0.833333 0.455175 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51237442\n_cell_length_b 5.95989900\n_cell_length_c 27.07424400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000308\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te9\n_cell_volume 630.56667127\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.939617 0.494107 0.054601 1\n Te Te2 1 0.671816 0.160674 0.013398 1\n Te Te3 1 0.398909 0.828088 0.099584 1\n Te Te4 1 0.931212 0.500724 0.222271 1\n Te Te5 1 0.660184 0.165765 0.177905 1\n Te Te6 1 0.393147 0.834903 0.266518 1\n Te Te7 1 0.930642 0.505503 0.389800 1\n Te Te8 1 0.659491 0.171486 0.344874 1\n Te Te9 1 0.414983 0.838750 0.431049 1\n", "surface_energy": 0.0827717826336907, "surface_energy_EV_PER_ANG2": 0.0051662085627872814, "tasks": { "OUC": 256, "slab": 309 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.93866934\n_cell_length_b 7.47492072\n_cell_length_c 43.03835310\n_cell_angle_alpha 80.85492112\n_cell_angle_beta 89.99882254\n_cell_angle_gamma 62.85574263\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te48\n_cell_volume 3362.8001461\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.716363 0.175448 0.337722 1\n Te Te2 1 0.716363 0.675448 0.087722 1\n Te Te3 1 0.341363 0.237948 0.368972 1\n Te Te4 1 0.341363 0.737948 0.118972 1\n Te Te5 1 0.091363 0.112948 0.306472 1\n Te Te6 1 0.091363 0.612948 0.056472 1\n Te Te7 1 0.966363 0.300448 0.400222 1\n Te Te8 1 0.966363 0.800448 0.150222 1\n Te Te9 1 0.591363 0.362948 0.431472 1\n Te Te10 1 0.591363 0.862948 0.181472 1\n Te Te11 1 0.216363 0.425448 0.462722 1\n Te Te12 1 0.216363 0.925448 0.212722 1\n Te Te13 1 0.841363 0.487948 0.493972 1\n Te Te14 1 0.841363 0.987948 0.243972 1\n Te Te15 1 0.466363 0.050448 0.275222 1\n Te Te16 1 0.466363 0.550448 0.025222 1\n Te Te17 1 0.392568 0.462332 0.314509 1\n Te Te18 1 0.392568 0.962332 0.064509 1\n Te Te19 1 0.017568 0.524832 0.345759 1\n Te Te20 1 0.017568 0.024832 0.095759 1\n Te Te21 1 0.767568 0.399832 0.283259 1\n Te Te22 1 0.767568 0.899832 0.033259 1\n Te Te23 1 0.642568 0.587332 0.377009 1\n Te Te24 1 0.642568 0.087332 0.127009 1\n Te Te25 1 0.267568 0.649832 0.408259 1\n Te Te26 1 0.267568 0.149832 0.158259 1\n Te Te27 1 0.892568 0.712332 0.439509 1\n Te Te28 1 0.892568 0.212332 0.189509 1\n Te Te29 1 0.517568 0.774832 0.470759 1\n Te Te30 1 0.517568 0.274832 0.220759 1\n Te Te31 1 0.142568 0.337332 0.252009 1\n Te Te32 1 0.142568 0.837332 0.002009 1\n Te Te33 1 0.016069 0.924719 0.379019 1\n Te Te34 1 0.016069 0.424719 0.129019 1\n Te Te35 1 0.641069 0.987219 0.410269 1\n Te Te36 1 0.641069 0.487219 0.160269 1\n Te Te37 1 0.391069 0.862219 0.347769 1\n Te Te38 1 0.391069 0.362219 0.097769 1\n Te Te39 1 0.266069 0.049719 0.441519 1\n Te Te40 1 0.266069 0.549719 0.191519 1\n Te Te41 1 0.891069 0.112219 0.472769 1\n Te Te42 1 0.891069 0.612219 0.222769 1\n Te Te43 1 0.516069 0.674719 0.254019 1\n Te Te44 1 0.516069 0.174719 0.004019 1\n Te Te45 1 0.141069 0.737219 0.285269 1\n Te Te46 1 0.141069 0.237219 0.035269 1\n Te Te47 1 0.766069 0.799719 0.316519 1\n Te Te48 1 0.766069 0.299719 0.066519 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.93866934\n_cell_length_b 7.47492072\n_cell_length_c 43.03835310\n_cell_angle_alpha 80.85492112\n_cell_angle_beta 89.99882254\n_cell_angle_gamma 62.85574263\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te48\n_cell_volume 3362.8001461\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.708146 0.174538 0.341609 1\n Te Te2 1 0.717164 0.673229 0.088589 1\n Te Te3 1 0.337336 0.239886 0.369628 1\n Te Te4 1 0.343170 0.731804 0.119296 1\n Te Te5 1 0.088778 0.113699 0.306862 1\n Te Te6 1 0.115704 0.583395 0.055939 1\n Te Te7 1 0.957166 0.305392 0.400093 1\n Te Te8 1 0.969616 0.799913 0.149858 1\n Te Te9 1 0.569615 0.416659 0.433749 1\n Te Te10 1 0.592588 0.861059 0.182860 1\n Te Te11 1 0.222997 0.407463 0.459925 1\n Te Te12 1 0.216056 0.927396 0.212873 1\n Te Te13 1 0.815877 0.514626 0.489763 1\n Te Te14 1 0.841012 0.990131 0.244455 1\n Te Te15 1 0.466588 0.050799 0.275660 1\n Te Te16 1 0.477254 0.558250 0.021431 1\n Te Te17 1 0.390688 0.461550 0.314980 1\n Te Te18 1 0.400743 0.951458 0.064716 1\n Te Te19 1 0.016443 0.522274 0.346301 1\n Te Te20 1 0.022700 0.019731 0.095209 1\n Te Te21 1 0.763537 0.395955 0.284724 1\n Te Te22 1 0.762738 0.900330 0.033730 1\n Te Te23 1 0.640403 0.602390 0.374958 1\n Te Te24 1 0.647205 0.082536 0.128705 1\n Te Te25 1 0.264643 0.648514 0.407977 1\n Te Te26 1 0.271229 0.149259 0.158485 1\n Te Te27 1 0.884478 0.730703 0.437177 1\n Te Te28 1 0.897029 0.211573 0.190175 1\n Te Te29 1 0.510260 0.759346 0.471379 1\n Te Te30 1 0.519203 0.274905 0.221049 1\n Te Te31 1 0.141562 0.338828 0.252431 1\n Te Te32 1 0.220584 0.731482 0.005454 1\n Te Te33 1 0.003799 0.936386 0.378053 1\n Te Te34 1 0.018258 0.423867 0.129095 1\n Te Te35 1 0.635958 0.010415 0.409102 1\n Te Te36 1 0.645333 0.484641 0.160934 1\n Te Te37 1 0.386529 0.867438 0.347130 1\n Te Te38 1 0.395003 0.352362 0.100105 1\n Te Te39 1 0.265762 0.041123 0.440000 1\n Te Te40 1 0.267182 0.550388 0.191715 1\n Te Te41 1 0.830370 0.184585 0.467457 1\n Te Te42 1 0.890598 0.614406 0.223271 1\n Te Te43 1 0.514687 0.674201 0.254900 1\n Te Te44 1 0.533165 0.179625 0.001853 1\n Te Te45 1 0.138533 0.737684 0.285505 1\n Te Te46 1 0.154378 0.217108 0.036046 1\n Te Te47 1 0.759831 0.796888 0.317379 1\n Te Te48 1 0.768101 0.299790 0.067416 1\n", "surface_energy": 0.20550538158992548, "surface_energy_EV_PER_ANG2": 0.012826637632866475, "tasks": { "OUC": 253, "slab": 319 } }, { "area_fraction": 0.23411355699057712, "initial_structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.81566100\n_cell_length_b 7.47542099\n_cell_length_c 27.07424400\n_cell_angle_alpha 107.56659112\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 58.48261091\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te18\n_cell_volume 1261.13318118\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.750000 0.500000 0.086492 1\n Te Te2 1 0.250000 0.500000 0.003158 1\n Te Te3 1 0.282191 0.166667 0.074810 1\n Te Te4 1 0.782191 0.166667 0.158143 1\n Te Te5 1 0.217809 0.833333 0.130365 1\n Te Te6 1 0.717809 0.833333 0.047032 1\n Te Te7 1 0.750000 0.500000 0.253158 1\n Te Te8 1 0.250000 0.500000 0.169825 1\n Te Te9 1 0.282191 0.166667 0.241476 1\n Te Te10 1 0.782191 0.166667 0.324810 1\n Te Te11 1 0.217809 0.833333 0.297032 1\n Te Te12 1 0.717809 0.833333 0.213698 1\n Te Te13 1 0.750000 0.500000 0.419825 1\n Te Te14 1 0.250000 0.500000 0.336492 1\n Te Te15 1 0.282191 0.166667 0.408143 1\n Te Te16 1 0.782191 0.166667 0.491476 1\n Te Te17 1 0.217809 0.833333 0.463698 1\n Te Te18 1 0.717809 0.833333 0.380365 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.81566100\n_cell_length_b 7.47542099\n_cell_length_c 27.07424400\n_cell_angle_alpha 107.56659112\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 58.48261091\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te18\n_cell_volume 1261.13318118\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.736659 0.504210 0.104156 1\n Te Te2 1 0.257742 0.497137 0.026493 1\n Te Te3 1 0.293128 0.162496 0.060909 1\n Te Te4 1 0.772859 0.167556 0.141987 1\n Te Te5 1 0.292123 0.788303 0.116346 1\n Te Te6 1 0.732520 0.889352 0.052724 1\n Te Te7 1 0.726528 0.500331 0.269822 1\n Te Te8 1 0.231271 0.504641 0.192029 1\n Te Te9 1 0.275449 0.165993 0.230162 1\n Te Te10 1 0.770406 0.161531 0.307880 1\n Te Te11 1 0.263662 0.800070 0.283668 1\n Te Te12 1 0.739103 0.865598 0.216316 1\n Te Te13 1 0.705761 0.504464 0.439136 1\n Te Te14 1 0.226878 0.499158 0.357840 1\n Te Te15 1 0.262455 0.162463 0.395680 1\n Te Te16 1 0.740070 0.170416 0.473672 1\n Te Te17 1 0.266377 0.777464 0.447319 1\n Te Te18 1 0.707009 0.878818 0.383859 1\n", "surface_energy": 0.14816492296803635, "surface_energy_EV_PER_ANG2": 0.009247727539344126, "tasks": { "OUC": 248, "slab": 323 } }, { "area_fraction": 0.04591229176194706, "initial_structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.81566127\n_cell_length_b 7.47542099\n_cell_length_c 21.63020777\n_cell_angle_alpha 93.68961236\n_cell_angle_beta 89.99999751\n_cell_angle_gamma 90.00000371\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te18\n_cell_volume 1261.13326186\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.134475 0.044825 0.227587 1\n Te Te2 1 0.634475 0.878158 0.310921 1\n Te Te3 1 0.134475 0.378158 0.060921 1\n Te Te4 1 0.134475 0.711492 0.394254 1\n Te Te5 1 0.634475 0.211492 0.144254 1\n Te Te6 1 0.634475 0.544825 0.477587 1\n Te Te7 1 0.365525 0.100381 0.366477 1\n Te Te8 1 0.865525 0.933714 0.449810 1\n Te Te9 1 0.365525 0.433714 0.199810 1\n Te Te10 1 0.365525 0.767047 0.033143 1\n Te Te11 1 0.865525 0.267047 0.283143 1\n Te Te12 1 0.865525 0.600381 0.116477 1\n Te Te13 1 0.000000 0.021461 0.072603 1\n Te Te14 1 0.500000 0.854794 0.155936 1\n Te Te15 1 0.000000 0.354794 0.405936 1\n Te Te16 1 0.000000 0.688128 0.239269 1\n Te Te17 1 0.500000 0.188128 0.489269 1\n Te Te18 1 0.500000 0.521461 0.322603 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.81566127\n_cell_length_b 7.47542099\n_cell_length_c 21.63020777\n_cell_angle_alpha 93.68961236\n_cell_angle_beta 89.99999751\n_cell_angle_gamma 90.00000371\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te18\n_cell_volume 1261.13326186\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.146115 0.039936 0.233376 1\n Te Te2 1 0.627518 0.861293 0.312481 1\n Te Te3 1 0.146497 0.389421 0.052868 1\n Te Te4 1 0.125134 0.705335 0.394212 1\n Te Te5 1 0.659646 0.205399 0.153872 1\n Te Te6 1 0.635554 0.529376 0.467403 1\n Te Te7 1 0.307613 0.127557 0.370995 1\n Te Te8 1 0.813411 0.909785 0.425084 1\n Te Te9 1 0.372002 0.438719 0.202654 1\n Te Te10 1 0.338006 0.857274 0.044237 1\n Te Te11 1 0.848652 0.255306 0.280601 1\n Te Te12 1 0.901546 0.593089 0.118407 1\n Te Te13 1 0.032914 0.028982 0.065437 1\n Te Te14 1 0.509576 0.856005 0.161057 1\n Te Te15 1 0.996055 0.345817 0.409265 1\n Te Te16 1 0.034538 0.672945 0.243306 1\n Te Te17 1 0.499415 0.186083 0.484054 1\n Te Te18 1 0.505809 0.497678 0.330692 1\n", "surface_energy": 0.21252461184907306, "surface_energy_EV_PER_ANG2": 0.013264743546683336, "tasks": { "OUC": 260, "slab": 306 } } ], "weighted_surface_energy": 0.11083818866670829, "weighted_surface_energy_EV_PER_ANG2": 0.0069179759231222495 }, { "e_above_hull": 7.265333333306145e-05, "material_id": "mp-567313", "polymorph": 1, "pretty_formula": "Te", "shape_factor": 6.24965674151156, "spacegroup": { "number": 154, "symbol": "P3_221" }, "surface_anisotropy": 0.4173737786366487, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.96066000\n_cell_length_b 7.80342700\n_cell_length_c 27.00103200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00395191\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te18\n_cell_volume 1255.91453043\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.333510 0.865017 0.022536 1\n Te Te2 1 0.333510 0.365017 0.105869 1\n Te Te3 1 0.666490 0.134983 0.022536 1\n Te Te4 1 0.666490 0.634983 0.105869 1\n Te Te5 1 0.000000 0.500000 0.038262 1\n Te Te6 1 0.000000 0.000000 0.121595 1\n Te Te7 1 0.333510 0.865017 0.189202 1\n Te Te8 1 0.333510 0.365017 0.272536 1\n Te Te9 1 0.666490 0.134983 0.189202 1\n Te Te10 1 0.666490 0.634983 0.272536 1\n Te Te11 1 0.000000 0.500000 0.204929 1\n Te Te12 1 0.000000 0.000000 0.288262 1\n Te Te13 1 0.333510 0.865017 0.355869 1\n Te Te14 1 0.333510 0.365017 0.439202 1\n Te Te15 1 0.666490 0.134983 0.355869 1\n Te Te16 1 0.666490 0.634983 0.439202 1\n Te Te17 1 0.000000 0.500000 0.371595 1\n Te Te18 1 0.000000 0.000000 0.454929 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.96066000\n_cell_length_b 7.80342700\n_cell_length_c 27.00103200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00395191\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te18\n_cell_volume 1255.91453043\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.334614 0.877734 0.033788 1\n Te Te2 1 0.329490 0.361860 0.115491 1\n Te Te3 1 0.665386 0.122266 0.033788 1\n Te Te4 1 0.670510 0.638140 0.115491 1\n Te Te5 1 0.000000 0.500000 0.049285 1\n Te Te6 1 0.000000 0.000000 0.109631 1\n Te Te7 1 0.338532 0.865065 0.191197 1\n Te Te8 1 0.336169 0.358196 0.276331 1\n Te Te9 1 0.661468 0.134935 0.191197 1\n Te Te10 1 0.663831 0.641804 0.276331 1\n Te Te11 1 0.000000 0.500000 0.203395 1\n Te Te12 1 0.000000 0.000000 0.276541 1\n Te Te13 1 0.347957 0.857683 0.353051 1\n Te Te14 1 0.278993 0.322088 0.434644 1\n Te Te15 1 0.652043 0.142317 0.353051 1\n Te Te16 1 0.721007 0.677912 0.434644 1\n Te Te17 1 0.000000 0.500000 0.365935 1\n Te Te18 1 0.000000 0.000000 0.436207 1\n", "surface_energy": 0.3584034797251895, "surface_energy_EV_PER_ANG2": 0.022369786743427923, "tasks": { "OUC": 807, "slab": 831 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.96158306\n_cell_length_b 11.91237428\n_cell_length_c 27.02327600\n_cell_angle_alpha 79.10311369\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.01573933\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te27\n_cell_volume 1884.49800253\n_cell_formula_units_Z 27\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.333375 0.909954 0.030023 1\n Te Te2 1 0.333375 0.576621 0.141134 1\n Te Te3 1 0.333375 0.243287 0.085579 1\n Te Te4 1 0.666625 0.423379 0.070571 1\n Te Te5 1 0.666625 0.090046 0.015015 1\n Te Te6 1 0.666625 0.756713 0.126127 1\n Te Te7 1 0.000000 0.666667 0.066073 1\n Te Te8 1 0.000000 0.333333 0.010517 1\n Te Te9 1 0.000000 0.000000 0.121628 1\n Te Te10 1 0.333375 0.909954 0.196690 1\n Te Te11 1 0.333375 0.576621 0.307801 1\n Te Te12 1 0.333375 0.243287 0.252245 1\n Te Te13 1 0.666625 0.423379 0.237238 1\n Te Te14 1 0.666625 0.090046 0.181682 1\n Te Te15 1 0.666625 0.756713 0.292793 1\n Te Te16 1 0.000000 0.666667 0.232739 1\n Te Te17 1 0.000000 0.333333 0.177184 1\n Te Te18 1 0.000000 0.000000 0.288295 1\n Te Te19 1 0.333375 0.909954 0.363356 1\n Te Te20 1 0.333375 0.576621 0.474467 1\n Te Te21 1 0.333375 0.243287 0.418912 1\n Te Te22 1 0.666625 0.423379 0.403904 1\n Te Te23 1 0.666625 0.090046 0.348349 1\n Te Te24 1 0.666625 0.756713 0.459460 1\n Te Te25 1 0.000000 0.666667 0.399406 1\n Te Te26 1 0.000000 0.333333 0.343851 1\n Te Te27 1 0.000000 0.000000 0.454962 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.96158306\n_cell_length_b 11.91237428\n_cell_length_c 27.02327600\n_cell_angle_alpha 79.10311369\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.01573933\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te27\n_cell_volume 1884.49800253\n_cell_formula_units_Z 27\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.258755 0.958612 0.020470 1\n Te Te2 1 0.348682 0.574206 0.140305 1\n Te Te3 1 0.361750 0.242485 0.094539 1\n Te Te4 1 0.718630 0.436701 0.073938 1\n Te Te5 1 0.591287 0.114936 0.026845 1\n Te Te6 1 0.671489 0.760744 0.125665 1\n Te Te7 1 0.009012 0.660810 0.067790 1\n Te Te8 1 0.038030 0.338029 0.019112 1\n Te Te9 1 0.007819 0.993078 0.112210 1\n Te Te10 1 0.345728 0.899962 0.189365 1\n Te Te11 1 0.338212 0.570604 0.309710 1\n Te Te12 1 0.338154 0.245741 0.253099 1\n Te Te13 1 0.660122 0.427098 0.237960 1\n Te Te14 1 0.676916 0.079020 0.184265 1\n Te Te15 1 0.673882 0.753755 0.294508 1\n Te Te16 1 0.004921 0.660281 0.234343 1\n Te Te17 1 0.006688 0.325943 0.178741 1\n Te Te18 1 0.031985 0.985163 0.286252 1\n Te Te19 1 0.340773 0.892900 0.363499 1\n Te Te20 1 0.343789 0.580645 0.471657 1\n Te Te21 1 0.313046 0.237527 0.417497 1\n Te Te22 1 0.650004 0.415150 0.406312 1\n Te Te23 1 0.690602 0.077103 0.351975 1\n Te Te24 1 0.677571 0.756644 0.455488 1\n Te Te25 1 0.010121 0.661521 0.396959 1\n Te Te26 1 0.991897 0.333225 0.344992 1\n Te Te27 1 0.900135 0.018118 0.442505 1\n", "surface_energy": 0.2296072964897806, "surface_energy_EV_PER_ANG2": 0.014330960907940173, "tasks": { "OUC": 809, "slab": 837 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.90656525\n_cell_length_b 7.47664908\n_cell_length_c 42.92300143\n_cell_angle_alpha 80.99504358\n_cell_angle_beta 90.00014626\n_cell_angle_gamma 62.89479100\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te48\n_cell_volume 3348.40265398\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.974099 0.070396 0.368536 1\n Te Te2 1 0.974099 0.570396 0.118536 1\n Te Te3 1 0.599099 0.132896 0.399786 1\n Te Te4 1 0.599099 0.632896 0.149786 1\n Te Te5 1 0.349099 0.007896 0.337286 1\n Te Te6 1 0.349099 0.507896 0.087286 1\n Te Te7 1 0.224099 0.195396 0.431036 1\n Te Te8 1 0.224099 0.695396 0.181036 1\n Te Te9 1 0.849099 0.257896 0.462286 1\n Te Te10 1 0.849099 0.757896 0.212286 1\n Te Te11 1 0.474099 0.320396 0.493536 1\n Te Te12 1 0.474099 0.820396 0.243536 1\n Te Te13 1 0.099099 0.882896 0.274786 1\n Te Te14 1 0.099099 0.382896 0.024786 1\n Te Te15 1 0.724099 0.945396 0.306036 1\n Te Te16 1 0.724099 0.445396 0.056036 1\n Te Te17 1 0.434752 0.316350 0.324892 1\n Te Te18 1 0.434752 0.816350 0.074892 1\n Te Te19 1 0.059752 0.378850 0.356142 1\n Te Te20 1 0.059752 0.878850 0.106142 1\n Te Te21 1 0.809752 0.253850 0.293642 1\n Te Te22 1 0.809752 0.753850 0.043642 1\n Te Te23 1 0.684752 0.441350 0.387392 1\n Te Te24 1 0.684752 0.941350 0.137392 1\n Te Te25 1 0.309752 0.503850 0.418642 1\n Te Te26 1 0.309752 0.003850 0.168642 1\n Te Te27 1 0.934752 0.566350 0.449892 1\n Te Te28 1 0.934752 0.066350 0.199892 1\n Te Te29 1 0.559752 0.628850 0.481142 1\n Te Te30 1 0.559752 0.128850 0.231142 1\n Te Te31 1 0.184752 0.191350 0.262392 1\n Te Te32 1 0.184752 0.691350 0.012392 1\n Te Te33 1 0.591149 0.613254 0.306572 1\n Te Te34 1 0.591149 0.113254 0.056572 1\n Te Te35 1 0.216149 0.675754 0.337822 1\n Te Te36 1 0.216149 0.175754 0.087822 1\n Te Te37 1 0.966149 0.550754 0.275322 1\n Te Te38 1 0.966149 0.050754 0.025322 1\n Te Te39 1 0.841149 0.738254 0.369072 1\n Te Te40 1 0.841149 0.238254 0.119072 1\n Te Te41 1 0.466149 0.800754 0.400322 1\n Te Te42 1 0.466149 0.300754 0.150322 1\n Te Te43 1 0.091149 0.863254 0.431572 1\n Te Te44 1 0.091149 0.363254 0.181572 1\n Te Te45 1 0.716149 0.925754 0.462822 1\n Te Te46 1 0.716149 0.425754 0.212822 1\n Te Te47 1 0.341149 0.988254 0.494072 1\n Te Te48 1 0.341149 0.488254 0.244072 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.90656525\n_cell_length_b 7.47664908\n_cell_length_c 42.92300143\n_cell_angle_alpha 80.99504358\n_cell_angle_beta 90.00014626\n_cell_angle_gamma 62.89479100\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te48\n_cell_volume 3348.40265398\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.970549 0.080032 0.366926 1\n Te Te2 1 0.973344 0.567597 0.118035 1\n Te Te3 1 0.593884 0.136189 0.394922 1\n Te Te4 1 0.601580 0.631656 0.150274 1\n Te Te5 1 0.343376 0.014780 0.334454 1\n Te Te6 1 0.358433 0.506338 0.087735 1\n Te Te7 1 0.217302 0.190959 0.428203 1\n Te Te8 1 0.218054 0.698960 0.178823 1\n Te Te9 1 0.844994 0.265566 0.459207 1\n Te Te10 1 0.840179 0.761125 0.210027 1\n Te Te11 1 0.445984 0.360263 0.479759 1\n Te Te12 1 0.475414 0.818393 0.244122 1\n Te Te13 1 0.090043 0.893919 0.272573 1\n Te Te14 1 0.113639 0.358433 0.028531 1\n Te Te15 1 0.724331 0.948645 0.305775 1\n Te Te16 1 0.731574 0.428268 0.060239 1\n Te Te17 1 0.432381 0.322276 0.324323 1\n Te Te18 1 0.452551 0.816723 0.075740 1\n Te Te19 1 0.059329 0.386403 0.356181 1\n Te Te20 1 0.072831 0.866702 0.108686 1\n Te Te21 1 0.814858 0.254370 0.294640 1\n Te Te22 1 0.810728 0.743223 0.047487 1\n Te Te23 1 0.682373 0.445571 0.383839 1\n Te Te24 1 0.690135 0.938390 0.140274 1\n Te Te25 1 0.304701 0.515629 0.416894 1\n Te Te26 1 0.310619 0.000647 0.169198 1\n Te Te27 1 0.922977 0.573606 0.448208 1\n Te Te28 1 0.934433 0.066178 0.200897 1\n Te Te29 1 0.555065 0.626566 0.475012 1\n Te Te30 1 0.556204 0.131550 0.232779 1\n Te Te31 1 0.179192 0.193649 0.261708 1\n Te Te32 1 0.188023 0.673955 0.018780 1\n Te Te33 1 0.594628 0.613245 0.309232 1\n Te Te34 1 0.596868 0.092190 0.059008 1\n Te Te35 1 0.217680 0.675326 0.340490 1\n Te Te36 1 0.230131 0.161957 0.090338 1\n Te Te37 1 0.964295 0.555975 0.274837 1\n Te Te38 1 0.987865 0.011672 0.035405 1\n Te Te39 1 0.840043 0.741209 0.370782 1\n Te Te40 1 0.846907 0.234882 0.123747 1\n Te Te41 1 0.465244 0.804422 0.397974 1\n Te Te42 1 0.468712 0.299691 0.152690 1\n Te Te43 1 0.074733 0.901253 0.431529 1\n Te Te44 1 0.093244 0.359687 0.182229 1\n Te Te45 1 0.709804 0.936764 0.458617 1\n Te Te46 1 0.716693 0.429384 0.214541 1\n Te Te47 1 0.342293 0.981498 0.488348 1\n Te Te48 1 0.341780 0.484284 0.245983 1\n", "surface_energy": 0.22274110454835996, "surface_energy_EV_PER_ANG2": 0.013902406895052814, "tasks": { "OUC": 817, "slab": 851 } }, { "area_fraction": 0.6847686015314627, "initial_structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.50464698\n_cell_length_b 5.95901500\n_cell_length_c 27.02788200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000718\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te9\n_cell_volume 628.315708432\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.270018 0.666667 0.121664 1\n Te Te2 1 0.729982 0.333333 0.000000 1\n Te Te3 1 0.000000 0.000000 0.045003 1\n Te Te4 1 0.270018 0.666667 0.288330 1\n Te Te5 1 0.729982 0.333333 0.166667 1\n Te Te6 1 0.000000 0.000000 0.211670 1\n Te Te7 1 0.270018 0.666667 0.454997 1\n Te Te8 1 0.729982 0.333333 0.333333 1\n Te Te9 1 0.000000 0.000000 0.378336 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.50464698\n_cell_length_b 5.95901500\n_cell_length_c 27.02788200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000718\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te9\n_cell_volume 628.315708432\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.399705 0.672015 0.099133 1\n Te Te2 1 0.672677 0.339206 0.012790 1\n Te Te3 1 0.941659 0.006173 0.054174 1\n Te Te4 1 0.394979 0.665721 0.266450 1\n Te Te5 1 0.661553 0.334627 0.177687 1\n Te Te6 1 0.934522 0.000194 0.222142 1\n Te Te7 1 0.410900 0.660444 0.431826 1\n Te Te8 1 0.656408 0.328093 0.345425 1\n Te Te9 1 0.927597 0.993526 0.390373 1\n", "surface_energy": 0.0825001283756838, "surface_energy_EV_PER_ANG2": 0.005149253236839503, "tasks": { "OUC": 803, "slab": 822 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.47268667\n_cell_length_b 9.82075800\n_cell_length_c 25.77812676\n_cell_angle_alpha 91.15703743\n_cell_angle_beta 91.50889097\n_cell_angle_gamma 94.01810758\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te27\n_cell_volume 1886.02571269\n_cell_formula_units_Z 27\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.569626 0.021091 0.118147 1\n Te Te2 1 0.347388 0.687772 0.007047 1\n Te Te3 1 0.958433 0.354429 0.062616 1\n Te Te4 1 0.919897 0.645588 0.059075 1\n Te Te5 1 0.530917 0.312227 0.114643 1\n Te Te6 1 0.308726 0.978890 0.003517 1\n Te Te7 1 0.954975 0.999978 0.044980 1\n Te Te8 1 0.566165 0.666699 0.100536 1\n Te Te9 1 0.177206 0.333327 0.156104 1\n Te Te10 1 0.402960 0.021091 0.284814 1\n Te Te11 1 0.180721 0.687772 0.173714 1\n Te Te12 1 0.791766 0.354429 0.229283 1\n Te Te13 1 0.753231 0.645588 0.225742 1\n Te Te14 1 0.364251 0.312227 0.281310 1\n Te Te15 1 0.142059 0.978890 0.170184 1\n Te Te16 1 0.788308 0.999978 0.211646 1\n Te Te17 1 0.399498 0.666699 0.267203 1\n Te Te18 1 0.010539 0.333327 0.322771 1\n Te Te19 1 0.236293 0.021091 0.451481 1\n Te Te20 1 0.014054 0.687772 0.340381 1\n Te Te21 1 0.625099 0.354429 0.395950 1\n Te Te22 1 0.586564 0.645588 0.392408 1\n Te Te23 1 0.197584 0.312227 0.447977 1\n Te Te24 1 0.975393 0.978890 0.336851 1\n Te Te25 1 0.621642 0.999978 0.378313 1\n Te Te26 1 0.232832 0.666699 0.433870 1\n Te Te27 1 0.843872 0.333327 0.489438 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.47268667\n_cell_length_b 9.82075800\n_cell_length_c 25.77812676\n_cell_angle_alpha 91.15703743\n_cell_angle_beta 91.50889097\n_cell_angle_gamma 94.01810758\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te27\n_cell_volume 1886.02571269\n_cell_formula_units_Z 27\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.564418 0.024341 0.115256 1\n Te Te2 1 0.359638 0.694132 0.015141 1\n Te Te3 1 0.975926 0.366786 0.063176 1\n Te Te4 1 0.934915 0.661011 0.062437 1\n Te Te5 1 0.539738 0.315464 0.111934 1\n Te Te6 1 0.306081 0.976305 0.014517 1\n Te Te7 1 0.961480 0.994245 0.050374 1\n Te Te8 1 0.582110 0.672502 0.104689 1\n Te Te9 1 0.186470 0.341477 0.154223 1\n Te Te10 1 0.383404 0.017329 0.276513 1\n Te Te11 1 0.187438 0.688126 0.176280 1\n Te Te12 1 0.789523 0.352569 0.227184 1\n Te Te13 1 0.760927 0.648240 0.228409 1\n Te Te14 1 0.363179 0.312081 0.278894 1\n Te Te15 1 0.150380 0.987232 0.175682 1\n Te Te16 1 0.794073 0.006358 0.215600 1\n Te Te17 1 0.404803 0.666083 0.269298 1\n Te Te18 1 0.008443 0.335753 0.320704 1\n Te Te19 1 0.185591 0.014716 0.432464 1\n Te Te20 1 0.013685 0.665081 0.340976 1\n Te Te21 1 0.623204 0.348433 0.395421 1\n Te Te22 1 0.588971 0.643087 0.394058 1\n Te Te23 1 0.181750 0.302397 0.444181 1\n Te Te24 1 0.962787 0.978001 0.338953 1\n Te Te25 1 0.609953 0.997651 0.377826 1\n Te Te26 1 0.237320 0.655328 0.431128 1\n Te Te27 1 0.843793 0.335274 0.484679 1\n", "surface_energy": 0.16560616208695775, "surface_energy_EV_PER_ANG2": 0.010336324111929198, "tasks": { "OUC": 816, "slab": 850 } }, { "area_fraction": 0.008621225643433232, "initial_structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.50469808\n_cell_length_b 4.50469808\n_cell_length_c 23.83622800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000122\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te6\n_cell_volume 418.889558172\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.729986 0.000000 0.166667 1\n Te Te2 1 0.000000 0.729986 0.083333 1\n Te Te3 1 0.270014 0.270014 0.000000 1\n Te Te4 1 0.729986 0.000000 0.416667 1\n Te Te5 1 0.000000 0.729986 0.333333 1\n Te Te6 1 0.270014 0.270014 0.250000 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.50469808\n_cell_length_b 4.50469808\n_cell_length_c 23.83622800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000122\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te6\n_cell_volume 418.889558172\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.667349 0.000103 0.153342 1\n Te Te2 1 0.001318 0.668588 0.081471 1\n Te Te3 1 0.334457 0.332871 0.009975 1\n Te Te4 1 0.665543 0.998414 0.406692 1\n Te Te5 1 0.998682 0.667270 0.335195 1\n Te Te6 1 0.332651 0.332754 0.263325 1\n", "surface_energy": 0.3160840787121161, "surface_energy_EV_PER_ANG2": 0.019728417366942138, "tasks": { "OUC": 801, "slab": 802 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.50111043\n_cell_length_b 10.80054863\n_cell_length_c 28.50507544\n_cell_angle_alpha 86.08521943\n_cell_angle_beta 90.00702302\n_cell_angle_gamma 65.38109461\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te18\n_cell_volume 1256.2287114\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.489434 0.645657 0.255271 1\n Te Te2 1 0.656124 0.978896 0.171974 1\n Te Te3 1 0.322684 0.312289 0.338617 1\n Te Te4 1 0.989434 0.645657 0.005271 1\n Te Te5 1 0.156124 0.978896 0.421974 1\n Te Te6 1 0.822684 0.312289 0.088617 1\n Te Te7 1 0.452155 0.777765 0.138909 1\n Te Te8 1 0.618843 0.111086 0.055546 1\n Te Te9 1 0.285423 0.444479 0.222228 1\n Te Te10 1 0.952155 0.777765 0.388909 1\n Te Te11 1 0.118843 0.111086 0.305546 1\n Te Te12 1 0.785423 0.444479 0.472228 1\n Te Te13 1 0.058552 0.576591 0.105812 1\n Te Te14 1 0.225019 0.909890 0.022484 1\n Te Te15 1 0.891766 0.243346 0.189158 1\n Te Te16 1 0.558552 0.576591 0.355812 1\n Te Te17 1 0.725019 0.909890 0.272484 1\n Te Te18 1 0.391766 0.243346 0.439158 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.50111043\n_cell_length_b 10.80054863\n_cell_length_c 28.50507544\n_cell_angle_alpha 86.08521943\n_cell_angle_beta 90.00702302\n_cell_angle_gamma 65.38109461\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te18\n_cell_volume 1256.2287114\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.504347 0.652542 0.257771 1\n Te Te2 1 0.677327 0.981095 0.172493 1\n Te Te3 1 0.321483 0.312103 0.331750 1\n Te Te4 1 0.062139 0.709114 0.011642 1\n Te Te5 1 0.183842 0.943991 0.437383 1\n Te Te6 1 0.820276 0.312209 0.090402 1\n Te Te7 1 0.474394 0.779351 0.141953 1\n Te Te8 1 0.599397 0.121266 0.053921 1\n Te Te9 1 0.303143 0.446925 0.224608 1\n Te Te10 1 0.914703 0.784338 0.392178 1\n Te Te11 1 0.118692 0.112411 0.301112 1\n Te Te12 1 0.720085 0.375393 0.461803 1\n Te Te13 1 0.082298 0.597060 0.104589 1\n Te Te14 1 0.196014 0.937449 0.014536 1\n Te Te15 1 0.916100 0.242720 0.190019 1\n Te Te16 1 0.533298 0.580078 0.358025 1\n Te Te17 1 0.740145 0.908498 0.272757 1\n Te Te18 1 0.332319 0.203457 0.433056 1\n", "surface_energy": 0.2763914139812019, "surface_energy_EV_PER_ANG2": 0.017250995981441766, "tasks": { "OUC": 818, "slab": 844 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.50129404\n_cell_length_b 7.47069991\n_cell_length_c 29.89614749\n_cell_angle_alpha 62.91105250\n_cell_angle_beta 72.47459638\n_cell_angle_gamma 72.46650724\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te12\n_cell_volume 837.407948997\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.301682 0.968446 0.174557 1\n Te Te2 1 0.801682 0.468446 0.049557 1\n Te Te3 1 0.563293 0.166667 0.041667 1\n Te Te4 1 0.063293 0.666667 0.166667 1\n Te Te5 1 0.135025 0.864888 0.033776 1\n Te Te6 1 0.635025 0.364888 0.158776 1\n Te Te7 1 0.301682 0.968446 0.424557 1\n Te Te8 1 0.801682 0.468446 0.299557 1\n Te Te9 1 0.563293 0.166667 0.291667 1\n Te Te10 1 0.063293 0.666667 0.416667 1\n Te Te11 1 0.135025 0.864888 0.283776 1\n Te Te12 1 0.635025 0.364888 0.408776 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.50129404\n_cell_length_b 7.47069991\n_cell_length_c 29.89614749\n_cell_angle_alpha 62.91105250\n_cell_angle_beta 72.47459638\n_cell_angle_gamma 72.46650724\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te12\n_cell_volume 837.407948997\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.313663 0.971210 0.171723 1\n Te Te2 1 0.782159 0.477142 0.053327 1\n Te Te3 1 0.555818 0.157154 0.047602 1\n Te Te4 1 0.060391 0.659542 0.170404 1\n Te Te5 1 0.103351 0.862230 0.042897 1\n Te Te6 1 0.647070 0.349345 0.163665 1\n Te Te7 1 0.303836 0.971104 0.415436 1\n Te Te8 1 0.817741 0.483989 0.294668 1\n Te Te9 1 0.568214 0.173792 0.287930 1\n Te Te10 1 0.070044 0.676180 0.410732 1\n Te Te11 1 0.138434 0.862124 0.286610 1\n Te Te12 1 0.639279 0.356192 0.405006 1\n", "surface_energy": 0.23587297386289935, "surface_energy_EV_PER_ANG2": 0.01472203374782236, "tasks": { "OUC": 806, "slab": 826 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.79755700\n_cell_length_b 12.74839144\n_cell_length_c 27.01954200\n_cell_angle_alpha 100.17298290\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 72.19212521\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te36\n_cell_volume 2512.83700786\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.234404 0.827453 0.135348 1\n Te Te2 1 0.475206 0.313319 0.084636 1\n Te Te3 1 0.987798 0.344932 0.008666 1\n Te Te4 1 0.730720 0.835030 0.053114 1\n Te Te5 1 0.047536 0.662028 0.120052 1\n Te Te6 1 0.242222 0.144139 0.072712 1\n Te Te7 1 0.784264 0.167648 0.160089 1\n Te Te8 1 0.574207 0.664834 0.033990 1\n Te Te9 1 0.769680 0.505960 0.091007 1\n Te Te10 1 0.945461 0.052660 0.063620 1\n Te Te11 1 0.493161 0.999257 0.129925 1\n Te Te12 1 0.295496 0.406219 0.006812 1\n Te Te13 1 0.207578 0.839570 0.299245 1\n Te Te14 1 0.474853 0.330513 0.256582 1\n Te Te15 1 0.978484 0.334708 0.171209 1\n Te Te16 1 0.730039 0.827776 0.213812 1\n Te Te17 1 0.019111 0.670914 0.278824 1\n Te Te18 1 0.287708 0.167289 0.242039 1\n Te Te19 1 0.784022 0.169809 0.317304 1\n Te Te20 1 0.529358 0.663819 0.195449 1\n Te Te21 1 0.749002 0.499822 0.252397 1\n Te Te22 1 0.029460 0.985859 0.221738 1\n Te Te23 1 0.507876 0.995390 0.297714 1\n Te Te24 1 0.264886 0.495058 0.173005 1\n Te Te25 1 0.171766 0.853559 0.455517 1\n Te Te26 1 0.489618 0.321134 0.430073 1\n Te Te27 1 0.972196 0.334513 0.335728 1\n Te Te28 1 0.713569 0.832634 0.370960 1\n Te Te29 1 0.001807 0.695270 0.436760 1\n Te Te30 1 0.287131 0.156680 0.410531 1\n Te Te31 1 0.774547 0.203388 0.474765 1\n Te Te32 1 0.517137 0.663039 0.357082 1\n Te Te33 1 0.739071 0.499111 0.410582 1\n Te Te34 1 0.965870 0.021547 0.388824 1\n Te Te35 1 0.496365 0.991161 0.455977 1\n Te Te36 1 0.228390 0.523959 0.343913 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.79755700\n_cell_length_b 12.74839144\n_cell_length_c 27.01954200\n_cell_angle_alpha 100.17298290\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 72.19212521\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te36\n_cell_volume 2512.83700786\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.235187 0.828079 0.134979 1\n Te Te2 1 0.474661 0.313119 0.083770 1\n Te Te3 1 0.986271 0.344917 0.009095 1\n Te Te4 1 0.726782 0.836565 0.050823 1\n Te Te5 1 0.047113 0.662060 0.118013 1\n Te Te6 1 0.238822 0.145259 0.072146 1\n Te Te7 1 0.787816 0.166137 0.161492 1\n Te Te8 1 0.570221 0.665280 0.033518 1\n Te Te9 1 0.767022 0.508060 0.091080 1\n Te Te10 1 0.941997 0.054014 0.064059 1\n Te Te11 1 0.493352 0.999260 0.128125 1\n Te Te12 1 0.296226 0.404232 0.005802 1\n Te Te13 1 0.212047 0.837900 0.299180 1\n Te Te14 1 0.468146 0.332783 0.255815 1\n Te Te15 1 0.980229 0.334350 0.171607 1\n Te Te16 1 0.730308 0.827653 0.213322 1\n Te Te17 1 0.023708 0.670216 0.278321 1\n Te Te18 1 0.284744 0.168459 0.241715 1\n Te Te19 1 0.787690 0.166175 0.318665 1\n Te Te20 1 0.530304 0.663939 0.195653 1\n Te Te21 1 0.748874 0.499736 0.252866 1\n Te Te22 1 0.031380 0.983045 0.221969 1\n Te Te23 1 0.508262 0.997008 0.295903 1\n Te Te24 1 0.258744 0.497704 0.171581 1\n Te Te25 1 0.178384 0.856754 0.457475 1\n Te Te26 1 0.485536 0.321389 0.431801 1\n Te Te27 1 0.972157 0.333777 0.337701 1\n Te Te28 1 0.719219 0.829193 0.372144 1\n Te Te29 1 0.984918 0.709170 0.436996 1\n Te Te30 1 0.289480 0.154783 0.412486 1\n Te Te31 1 0.776263 0.204476 0.474755 1\n Te Te32 1 0.514850 0.657976 0.358178 1\n Te Te33 1 0.739104 0.497381 0.412153 1\n Te Te34 1 0.968931 0.023049 0.389199 1\n Te Te35 1 0.501159 0.988716 0.457383 1\n Te Te36 1 0.240091 0.517387 0.340230 1\n", "surface_energy": 0.2581758615216328, "surface_energy_EV_PER_ANG2": 0.016114070569203234, "tasks": { "OUC": 812, "slab": 847 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.50425316\n_cell_length_b 12.74705445\n_cell_length_c 31.19237961\n_cell_angle_alpha 107.80638077\n_cell_angle_beta 90.00000899\n_cell_angle_gamma 79.82366425\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te24\n_cell_volume 1675.53016804\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.468312 0.333342 0.132894 1\n Te Te2 1 0.218312 0.833342 0.195394 1\n Te Te3 1 0.968312 0.333342 0.007894 1\n Te Te4 1 0.718312 0.833342 0.070394 1\n Te Te5 1 0.646700 0.166667 0.020833 1\n Te Te6 1 0.396700 0.666667 0.083333 1\n Te Te7 1 0.146700 0.166667 0.145833 1\n Te Te8 1 0.896700 0.666667 0.208333 1\n Te Te9 1 0.134987 0.999991 0.033772 1\n Te Te10 1 0.884987 0.499991 0.096272 1\n Te Te11 1 0.634987 0.999991 0.158772 1\n Te Te12 1 0.384987 0.499991 0.221272 1\n Te Te13 1 0.468312 0.333342 0.382894 1\n Te Te14 1 0.218312 0.833342 0.445394 1\n Te Te15 1 0.968312 0.333342 0.257894 1\n Te Te16 1 0.718312 0.833342 0.320394 1\n Te Te17 1 0.646700 0.166667 0.270833 1\n Te Te18 1 0.396700 0.666667 0.333333 1\n Te Te19 1 0.146700 0.166667 0.395833 1\n Te Te20 1 0.896700 0.666667 0.458333 1\n Te Te21 1 0.134987 0.999991 0.283772 1\n Te Te22 1 0.884987 0.499991 0.346272 1\n Te Te23 1 0.634987 0.999991 0.408772 1\n Te Te24 1 0.384987 0.499991 0.471272 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.50425316\n_cell_length_b 12.74705445\n_cell_length_c 31.19237961\n_cell_angle_alpha 107.80638077\n_cell_angle_beta 90.00000899\n_cell_angle_gamma 79.82366425\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te24\n_cell_volume 1675.53016804\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.476620 0.334200 0.133581 1\n Te Te2 1 0.225162 0.833163 0.195205 1\n Te Te3 1 0.942874 0.339526 0.012148 1\n Te Te4 1 0.712349 0.837902 0.073617 1\n Te Te5 1 0.622151 0.174159 0.026913 1\n Te Te6 1 0.395681 0.669976 0.084376 1\n Te Te7 1 0.142364 0.172293 0.147516 1\n Te Te8 1 0.905568 0.668626 0.210383 1\n Te Te9 1 0.122756 0.025105 0.042510 1\n Te Te10 1 0.878336 0.501653 0.097544 1\n Te Te11 1 0.646409 0.999391 0.160801 1\n Te Te12 1 0.398279 0.506898 0.226968 1\n Te Te13 1 0.463322 0.331680 0.381622 1\n Te Te14 1 0.231195 0.808228 0.436656 1\n Te Te15 1 0.988512 0.326435 0.252198 1\n Te Te16 1 0.729134 0.833942 0.318365 1\n Te Te17 1 0.657528 0.164708 0.268783 1\n Te Te18 1 0.397990 0.661041 0.331650 1\n Te Te19 1 0.148990 0.163358 0.394790 1\n Te Te20 1 0.879643 0.659175 0.452253 1\n Te Te21 1 0.141658 0.000170 0.283961 1\n Te Te22 1 0.894154 0.499133 0.345585 1\n Te Te23 1 0.633584 0.995431 0.405549 1\n Te Te24 1 0.365733 0.493807 0.467018 1\n", "surface_energy": 0.1744835673156555, "surface_energy_EV_PER_ANG2": 0.010890408190446597, "tasks": { "OUC": 813, "slab": 833 } }, { "area_fraction": 0.20324845430846708, "initial_structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.80021326\n_cell_length_b 7.47334724\n_cell_length_c 27.04285600\n_cell_angle_alpha 107.55058795\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 58.51433749\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te18\n_cell_volume 1257.47907681\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.301747 0.666602 0.116364 1\n Te Te2 1 0.801747 0.666602 0.033031 1\n Te Te3 1 0.198253 0.333398 0.088597 1\n Te Te4 1 0.698253 0.333398 0.005264 1\n Te Te5 1 0.000000 0.000000 0.045039 1\n Te Te6 1 0.500000 0.000000 0.128373 1\n Te Te7 1 0.301747 0.666602 0.283031 1\n Te Te8 1 0.801747 0.666602 0.199697 1\n Te Te9 1 0.198253 0.333398 0.255264 1\n Te Te10 1 0.698253 0.333398 0.171930 1\n Te Te11 1 0.000000 0.000000 0.211706 1\n Te Te12 1 0.500000 0.000000 0.295039 1\n Te Te13 1 0.301747 0.666602 0.449697 1\n Te Te14 1 0.801747 0.666602 0.366364 1\n Te Te15 1 0.198253 0.333398 0.421930 1\n Te Te16 1 0.698253 0.333398 0.338597 1\n Te Te17 1 0.000000 0.000000 0.378373 1\n Te Te18 1 0.500000 0.000000 0.461706 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.80021326\n_cell_length_b 7.47334724\n_cell_length_c 27.04285600\n_cell_angle_alpha 107.55058795\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 58.51433749\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te18\n_cell_volume 1257.47907681\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.335898 0.621633 0.102311 1\n Te Te2 1 0.793906 0.722657 0.038544 1\n Te Te3 1 0.174287 0.337727 0.090245 1\n Te Te4 1 0.661199 0.330306 0.012266 1\n Te Te5 1 0.960798 0.995999 0.046798 1\n Te Te6 1 0.475709 0.000604 0.128024 1\n Te Te7 1 0.353708 0.633884 0.269840 1\n Te Te8 1 0.812009 0.699535 0.202382 1\n Te Te9 1 0.189218 0.334594 0.255998 1\n Te Te10 1 0.680991 0.337898 0.178006 1\n Te Te11 1 0.976440 0.999375 0.216163 1\n Te Te12 1 0.484496 0.995870 0.294175 1\n Te Te13 1 0.373308 0.609532 0.433590 1\n Te Te14 1 0.831017 0.712538 0.370101 1\n Te Te15 1 0.205850 0.337393 0.425535 1\n Te Te16 1 0.691687 0.331840 0.344028 1\n Te Te17 1 0.993512 0.995400 0.381906 1\n Te Te18 1 0.505966 0.003212 0.460092 1\n", "surface_energy": 0.14789405723019408, "surface_energy_EV_PER_ANG2": 0.009230821428956251, "tasks": { "OUC": 808, "slab": 834 } }, { "area_fraction": 0.10336171851663697, "initial_structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.79401385\n_cell_length_b 7.47374360\n_cell_length_c 21.59588216\n_cell_angle_alpha 93.44488789\n_cell_angle_beta 89.99103413\n_cell_angle_gamma 89.99018042\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te18\n_cell_volume 1255.69698112\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.000014 0.132249 0.100556 1\n Te Te2 1 0.500000 0.965464 0.183880 1\n Te Te3 1 0.000000 0.465464 0.433880 1\n Te Te4 1 0.999997 0.798799 0.267233 1\n Te Te5 1 0.499997 0.298799 0.017233 1\n Te Te6 1 0.500014 0.632249 0.350556 1\n Te Te7 1 0.365024 0.989512 0.338613 1\n Te Te8 1 0.864917 0.822820 0.421966 1\n Te Te9 1 0.364917 0.322820 0.171966 1\n Te Te10 1 0.365007 0.656095 0.005270 1\n Te Te11 1 0.865007 0.156095 0.255270 1\n Te Te12 1 0.865024 0.489512 0.088613 1\n Te Te13 1 0.134962 0.378398 0.310833 1\n Te Te14 1 0.635063 0.211589 0.394171 1\n Te Te15 1 0.135063 0.711589 0.144171 1\n Te Te16 1 0.135017 0.045074 0.477478 1\n Te Te17 1 0.635017 0.545074 0.227478 1\n Te Te18 1 0.634962 0.878398 0.060833 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.79401385\n_cell_length_b 7.47374360\n_cell_length_c 21.59588216\n_cell_angle_alpha 93.44488789\n_cell_angle_beta 89.99103413\n_cell_angle_gamma 89.99018042\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te18\n_cell_volume 1255.69698112\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.970701 0.136220 0.119508 1\n Te Te2 1 0.484529 0.969386 0.195479 1\n Te Te3 1 0.994473 0.461015 0.430161 1\n Te Te4 1 0.001340 0.782128 0.267284 1\n Te Te5 1 0.493788 0.300742 0.030665 1\n Te Te6 1 0.507152 0.628228 0.350133 1\n Te Te7 1 0.379761 0.000263 0.336589 1\n Te Te8 1 0.887811 0.824533 0.414551 1\n Te Te9 1 0.343059 0.329276 0.177000 1\n Te Te10 1 0.372430 0.646114 0.013966 1\n Te Te11 1 0.856696 0.159482 0.252428 1\n Te Te12 1 0.833433 0.481833 0.091052 1\n Te Te13 1 0.152856 0.387876 0.301904 1\n Te Te14 1 0.675102 0.230637 0.383930 1\n Te Te15 1 0.125036 0.703276 0.140711 1\n Te Te16 1 0.165190 0.025456 0.454736 1\n Te Te17 1 0.633434 0.554879 0.224814 1\n Te Te18 1 0.623211 0.878655 0.065089 1\n", "surface_energy": 0.20610342041316798, "surface_energy_EV_PER_ANG2": 0.012863964282011964, "tasks": { "OUC": 815, "slab": 849 } } ], "weighted_surface_energy": 0.11058097195836389, "weighted_surface_energy_EV_PER_ANG2": 0.006901921718188406 }, { "e_above_hull": 0.09041024375000006, "material_id": "mp-11334", "polymorph": 1, "pretty_formula": "W", "shape_factor": 4.952591400223926, "spacegroup": { "number": 223, "symbol": "Pm-3n" }, "surface_anisotropy": 0.032973453990717445, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08749100\n_cell_length_b 7.19625258\n_cell_length_c 28.78500891\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W32\n_cell_volume 1053.84422639\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.500000 0.624997 0.093751 1\n W W2 1 0.500000 0.124997 0.218751 1\n W W3 1 0.500000 0.875003 0.031249 1\n W W4 1 0.500000 0.375003 0.156249 1\n W W5 1 0.750000 0.250000 0.062500 1\n W W6 1 0.750000 0.750000 0.187500 1\n W W7 1 0.250000 0.250000 0.062500 1\n W W8 1 0.250000 0.750000 0.187500 1\n W W9 1 0.000000 0.375003 0.218751 1\n W W10 1 0.000000 0.875003 0.093751 1\n W W11 1 0.000000 0.624997 0.031249 1\n W W12 1 0.000000 0.124997 0.156249 1\n W W13 1 0.000000 0.500000 0.125000 1\n W W14 1 0.000000 0.000000 0.000000 1\n W W15 1 0.500000 0.500000 0.000000 1\n W W16 1 0.500000 0.000000 0.125000 1\n W W17 1 0.500000 0.624997 0.343751 1\n W W18 1 0.500000 0.124997 0.468751 1\n W W19 1 0.500000 0.875003 0.281249 1\n W W20 1 0.500000 0.375003 0.406249 1\n W W21 1 0.750000 0.250000 0.312500 1\n W W22 1 0.750000 0.750000 0.437500 1\n W W23 1 0.250000 0.250000 0.312500 1\n W W24 1 0.250000 0.750000 0.437500 1\n W W25 1 0.000000 0.375003 0.468751 1\n W W26 1 0.000000 0.875003 0.343751 1\n W W27 1 0.000000 0.624997 0.281249 1\n W W28 1 0.000000 0.124997 0.406249 1\n W W29 1 0.000000 0.500000 0.375000 1\n W W30 1 0.000000 0.000000 0.250000 1\n W W31 1 0.500000 0.500000 0.250000 1\n W W32 1 0.500000 0.000000 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08749100\n_cell_length_b 7.19625258\n_cell_length_c 28.78500891\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W32\n_cell_volume 1053.84422639\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.500000 0.629700 0.092827 1\n W W2 1 0.500000 0.123780 0.218862 1\n W W3 1 0.500000 0.913772 0.031416 1\n W W4 1 0.500000 0.374441 0.156170 1\n W W5 1 0.750000 0.250000 0.063488 1\n W W6 1 0.750000 0.750000 0.187539 1\n W W7 1 0.250000 0.250000 0.063488 1\n W W8 1 0.250000 0.750000 0.187539 1\n W W9 1 0.000000 0.376220 0.218862 1\n W W10 1 0.000000 0.870300 0.092827 1\n W W11 1 0.000000 0.586228 0.031416 1\n W W12 1 0.000000 0.125559 0.156170 1\n W W13 1 0.000000 0.499844 0.125799 1\n W W14 1 0.000000 0.956441 0.007466 1\n W W15 1 0.500000 0.543559 0.007466 1\n W W16 1 0.500000 0.000156 0.125799 1\n W W17 1 0.500000 0.615516 0.343826 1\n W W18 1 0.500000 0.080758 0.459731 1\n W W19 1 0.500000 0.872877 0.281773 1\n W W20 1 0.500000 0.382611 0.414498 1\n W W21 1 0.750000 0.250000 0.312223 1\n W W22 1 0.750000 0.750000 0.431306 1\n W W23 1 0.250000 0.250000 0.312223 1\n W W24 1 0.250000 0.750000 0.431306 1\n W W25 1 0.000000 0.419242 0.459731 1\n W W26 1 0.000000 0.884484 0.343826 1\n W W27 1 0.000000 0.627123 0.281773 1\n W W28 1 0.000000 0.117389 0.414498 1\n W W29 1 0.000000 0.496504 0.373536 1\n W W30 1 0.000000 0.000337 0.249541 1\n W W31 1 0.500000 0.499663 0.249541 1\n W W32 1 0.500000 0.003496 0.373536 1\n", "surface_energy": 3.614518964118505, "surface_energy_EV_PER_ANG2": 0.2256005395634115, "tasks": { "OUC": 1029, "slab": 1240 } }, { "area_fraction": 0.5945715539810184, "initial_structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08813200\n_cell_length_b 11.37776009\n_cell_length_c 22.75552108\n_cell_angle_alpha 90.00000113\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W40\n_cell_volume 1317.35227761\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.500000 0.650005 0.350005 1\n W W2 1 0.500000 0.250005 0.250005 1\n W W3 1 0.500000 0.850005 0.150005 1\n W W4 1 0.500000 0.450005 0.050005 1\n W W5 1 0.500000 0.050005 0.450005 1\n W W6 1 0.500000 0.749995 0.249995 1\n W W7 1 0.500000 0.349995 0.149995 1\n W W8 1 0.500000 0.949995 0.049995 1\n W W9 1 0.500000 0.549995 0.449995 1\n W W10 1 0.500000 0.149995 0.349995 1\n W W11 1 0.750000 0.400000 0.350000 1\n W W12 1 0.750000 0.000000 0.250000 1\n W W13 1 0.750000 0.600000 0.150000 1\n W W14 1 0.750000 0.200000 0.050000 1\n W W15 1 0.750000 0.800000 0.450000 1\n W W16 1 0.250000 0.400000 0.350000 1\n W W17 1 0.250000 0.000000 0.250000 1\n W W18 1 0.250000 0.600000 0.150000 1\n W W19 1 0.250000 0.200000 0.050000 1\n W W20 1 0.250000 0.800000 0.450000 1\n W W21 1 0.000000 0.400011 0.224997 1\n W W22 1 0.000000 0.000011 0.124997 1\n W W23 1 0.000000 0.600011 0.024997 1\n W W24 1 0.000000 0.200011 0.424997 1\n W W25 1 0.000000 0.800011 0.324997 1\n W W26 1 0.000000 0.599989 0.275003 1\n W W27 1 0.000000 0.199989 0.175003 1\n W W28 1 0.000000 0.799989 0.075003 1\n W W29 1 0.000000 0.399989 0.475003 1\n W W30 1 0.000000 0.999989 0.375003 1\n W W31 1 0.000000 0.600000 0.400000 1\n W W32 1 0.000000 0.200000 0.300000 1\n W W33 1 0.000000 0.800000 0.200000 1\n W W34 1 0.000000 0.400000 0.100000 1\n W W35 1 0.000000 0.000000 0.000000 1\n W W36 1 0.500000 0.500000 0.250000 1\n W W37 1 0.500000 0.100000 0.150000 1\n W W38 1 0.500000 0.700000 0.050000 1\n W W39 1 0.500000 0.300000 0.450000 1\n W W40 1 0.500000 0.900000 0.350000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08813200\n_cell_length_b 11.37776009\n_cell_length_c 22.75552108\n_cell_angle_alpha 90.00000113\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W40\n_cell_volume 1317.35227761\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.500000 0.645434 0.350131 1\n W W2 1 0.500000 0.252604 0.250159 1\n W W3 1 0.500000 0.848931 0.148057 1\n W W4 1 0.500000 0.456077 0.050426 1\n W W5 1 0.500000 0.041873 0.444434 1\n W W6 1 0.500000 0.749917 0.249896 1\n W W7 1 0.500000 0.352539 0.148805 1\n W W8 1 0.500000 0.954035 0.049003 1\n W W9 1 0.500000 0.539596 0.448524 1\n W W10 1 0.500000 0.151372 0.350979 1\n W W11 1 0.749214 0.401244 0.348756 1\n W W12 1 0.749969 0.999069 0.250494 1\n W W13 1 0.748931 0.599792 0.149631 1\n W W14 1 0.752377 0.193360 0.057712 1\n W W15 1 0.752390 0.803265 0.441515 1\n W W16 1 0.250786 0.401244 0.348756 1\n W W17 1 0.250031 0.999069 0.250494 1\n W W18 1 0.251069 0.599792 0.149631 1\n W W19 1 0.247623 0.193360 0.057712 1\n W W20 1 0.247610 0.803265 0.441515 1\n W W21 1 0.000000 0.401431 0.224743 1\n W W22 1 0.000000 0.996560 0.125892 1\n W W23 1 0.000000 0.585322 0.033768 1\n W W24 1 0.000000 0.214221 0.424449 1\n W W25 1 0.000000 0.803641 0.323954 1\n W W26 1 0.000000 0.603325 0.274417 1\n W W27 1 0.000000 0.200403 0.177384 1\n W W28 1 0.000000 0.794250 0.072912 1\n W W29 1 0.000000 0.416937 0.465583 1\n W W30 1 0.000000 0.004045 0.383951 1\n W W31 1 0.000000 0.605476 0.402815 1\n W W32 1 0.000000 0.199618 0.301128 1\n W W33 1 0.000000 0.798521 0.198771 1\n W W34 1 0.000000 0.397152 0.097027 1\n W W35 1 0.000000 0.993592 0.008966 1\n W W36 1 0.500000 0.500490 0.249057 1\n W W37 1 0.500000 0.099847 0.152684 1\n W W38 1 0.500000 0.697414 0.048739 1\n W W39 1 0.500000 0.301549 0.448927 1\n W W40 1 0.500000 0.900370 0.348202 1\n", "surface_energy": 3.3991520308742555, "surface_energy_EV_PER_ANG2": 0.2121583922607291, "tasks": { "OUC": 1067, "slab": 1236 } }, { "area_fraction": 0.15703387985135464, "initial_structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08885200\n_cell_length_b 5.08885200\n_cell_length_c 20.35540800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W16\n_cell_volume 527.132086506\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.000000 0.500000 0.062500 1\n W W2 1 0.000000 0.500000 0.187500 1\n W W3 1 0.500000 0.250000 0.000000 1\n W W4 1 0.500000 0.750000 0.000000 1\n W W5 1 0.750000 0.000000 0.125000 1\n W W6 1 0.250000 0.000000 0.125000 1\n W W7 1 0.000000 0.000000 0.000000 1\n W W8 1 0.500000 0.500000 0.125000 1\n W W9 1 0.000000 0.500000 0.312500 1\n W W10 1 0.000000 0.500000 0.437500 1\n W W11 1 0.500000 0.250000 0.250000 1\n W W12 1 0.500000 0.750000 0.250000 1\n W W13 1 0.750000 0.000000 0.375000 1\n W W14 1 0.250000 0.000000 0.375000 1\n W W15 1 0.000000 0.000000 0.250000 1\n W W16 1 0.500000 0.500000 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08885200\n_cell_length_b 5.08885200\n_cell_length_c 20.35540800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W16\n_cell_volume 527.132086506\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.000000 0.500000 0.050813 1\n W W2 1 0.000000 0.500000 0.182182 1\n W W3 1 0.500000 0.247161 0.010679 1\n W W4 1 0.500000 0.752839 0.010679 1\n W W5 1 0.752148 0.000000 0.126711 1\n W W6 1 0.247852 0.000000 0.126711 1\n W W7 1 0.000000 0.000000 0.004495 1\n W W8 1 0.500000 0.500000 0.126830 1\n W W9 1 0.000000 0.500000 0.309499 1\n W W10 1 0.000000 0.500000 0.428387 1\n W W11 1 0.500000 0.250621 0.251416 1\n W W12 1 0.500000 0.749379 0.251416 1\n W W13 1 0.750467 0.000000 0.371640 1\n W W14 1 0.249533 0.000000 0.371640 1\n W W15 1 0.000000 0.000000 0.248972 1\n W W16 1 0.500000 0.500000 0.377932 1\n", "surface_energy": 3.289598145858487, "surface_energy_EV_PER_ANG2": 0.20532057627022623, "tasks": { "OUC": 1004, "slab": 1494 } }, { "area_fraction": 0.08479880434637384, "initial_structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.19649583\n_cell_length_b 8.81325822\n_cell_length_c 24.92512175\n_cell_angle_alpha 89.99433197\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W48\n_cell_volume 1580.86527147\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.749997 0.083335 0.083333 1\n W W2 1 0.249997 0.416665 0.166667 1\n W W3 1 0.749997 0.750000 0.250000 1\n W W4 1 0.249997 0.083335 0.333333 1\n W W5 1 0.749997 0.416665 0.416667 1\n W W6 1 0.249997 0.750000 0.000000 1\n W W7 1 0.750003 0.916665 0.166667 1\n W W8 1 0.250003 0.250000 0.250000 1\n W W9 1 0.750003 0.583335 0.333333 1\n W W10 1 0.250003 0.916665 0.416667 1\n W W11 1 0.750003 0.250000 0.000000 1\n W W12 1 0.250003 0.583335 0.083333 1\n W W13 1 0.125008 0.249995 0.062504 1\n W W14 1 0.625009 0.583326 0.145837 1\n W W15 1 0.125007 0.916664 0.229170 1\n W W16 1 0.625008 0.249995 0.312504 1\n W W17 1 0.125009 0.583326 0.395837 1\n W W18 1 0.625007 0.916664 0.479170 1\n W W19 1 0.874991 0.416674 0.104163 1\n W W20 1 0.374992 0.750005 0.187496 1\n W W21 1 0.874993 0.083336 0.270830 1\n W W22 1 0.374991 0.416674 0.354163 1\n W W23 1 0.874992 0.750005 0.437496 1\n W W24 1 0.374993 0.083336 0.020830 1\n W W25 1 0.374991 0.083326 0.145837 1\n W W26 1 0.874993 0.416664 0.229170 1\n W W27 1 0.374992 0.749995 0.312504 1\n W W28 1 0.874991 0.083326 0.395837 1\n W W29 1 0.374993 0.416664 0.479170 1\n W W30 1 0.874992 0.749995 0.062504 1\n W W31 1 0.125009 0.916674 0.104163 1\n W W32 1 0.625008 0.250005 0.187496 1\n W W33 1 0.125007 0.583336 0.270830 1\n W W34 1 0.625009 0.916674 0.354163 1\n W W35 1 0.125008 0.250005 0.437496 1\n W W36 1 0.625007 0.583336 0.020830 1\n W W37 1 0.000000 0.000000 0.000000 1\n W W38 1 0.500000 0.333335 0.083333 1\n W W39 1 0.000000 0.666665 0.166667 1\n W W40 1 0.500000 0.000000 0.250000 1\n W W41 1 0.000000 0.333335 0.333333 1\n W W42 1 0.500000 0.666665 0.416667 1\n W W43 1 0.000000 0.166665 0.166667 1\n W W44 1 0.500000 0.500000 0.250000 1\n W W45 1 0.000000 0.833335 0.333333 1\n W W46 1 0.500000 0.166665 0.416667 1\n W W47 1 0.000000 0.500000 0.000000 1\n W W48 1 0.500000 0.833335 0.083333 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.19649583\n_cell_length_b 8.81325822\n_cell_length_c 24.92512175\n_cell_angle_alpha 89.99433197\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W48\n_cell_volume 1580.86527147\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.759328 0.086074 0.081575 1\n W W2 1 0.248986 0.413217 0.166203 1\n W W3 1 0.748841 0.747625 0.250713 1\n W W4 1 0.251040 0.077444 0.335156 1\n W W5 1 0.759871 0.403347 0.417961 1\n W W6 1 0.258428 0.782112 0.004746 1\n W W7 1 0.751014 0.913217 0.166203 1\n W W8 1 0.251159 0.247624 0.250713 1\n W W9 1 0.748960 0.577444 0.335156 1\n W W10 1 0.240130 0.903347 0.417961 1\n W W11 1 0.741574 0.282111 0.004746 1\n W W12 1 0.240672 0.586074 0.081575 1\n W W13 1 0.131576 0.236212 0.062851 1\n W W14 1 0.621429 0.580656 0.146030 1\n W W15 1 0.124506 0.914885 0.229622 1\n W W16 1 0.624959 0.249584 0.312151 1\n W W17 1 0.119392 0.587470 0.397553 1\n W W18 1 0.603406 0.933689 0.464448 1\n W W19 1 0.877521 0.412616 0.105196 1\n W W20 1 0.372350 0.747050 0.187205 1\n W W21 1 0.876224 0.082270 0.270939 1\n W W22 1 0.375810 0.420090 0.351822 1\n W W23 1 0.865274 0.765299 0.430747 1\n W W24 1 0.404123 0.074070 0.027108 1\n W W25 1 0.378571 0.080656 0.146030 1\n W W26 1 0.875494 0.414885 0.229622 1\n W W27 1 0.375040 0.749583 0.312151 1\n W W28 1 0.880608 0.087471 0.397553 1\n W W29 1 0.396594 0.433688 0.464448 1\n W W30 1 0.868425 0.736212 0.062851 1\n W W31 1 0.122478 0.912616 0.105196 1\n W W32 1 0.627650 0.247049 0.187205 1\n W W33 1 0.123776 0.582270 0.270939 1\n W W34 1 0.624191 0.920090 0.351822 1\n W W35 1 0.134727 0.265298 0.430747 1\n W W36 1 0.595878 0.574068 0.027108 1\n W W37 1 0.000498 0.990197 0.009483 1\n W W38 1 0.493495 0.333578 0.082311 1\n W W39 1 0.998685 0.663072 0.167326 1\n W W40 1 0.499333 0.999261 0.249331 1\n W W41 1 0.002001 0.331867 0.333280 1\n W W42 1 0.499343 0.668320 0.416245 1\n W W43 1 0.001316 0.163072 0.167326 1\n W W44 1 0.500668 0.499262 0.249331 1\n W W45 1 0.998000 0.831867 0.333281 1\n W W46 1 0.500656 0.168321 0.416245 1\n W W47 1 0.999500 0.490196 0.009483 1\n W W48 1 0.506504 0.833578 0.082311 1\n", "surface_energy": 3.6246193558974427, "surface_energy_EV_PER_ANG2": 0.22623095646196714, "tasks": { "OUC": 1153, "slab": 1250 } }, { "area_fraction": 0.09431783794518345, "initial_structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.19516011\n_cell_length_b 11.38127267\n_cell_length_c 30.52652081\n_cell_angle_alpha 89.98924493\n_cell_angle_beta 89.99335082\n_cell_angle_gamma 71.57300318\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W72\n_cell_volume 2371.64637394\n_cell_formula_units_Z 72\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.555577 0.638909 0.111113 1\n W W2 1 0.333356 0.083351 0.166666 1\n W W3 1 0.777799 0.194462 0.055557 1\n W W4 1 0.111139 0.527788 0.222224 1\n W W5 1 0.888905 0.972245 0.277778 1\n W W6 1 0.666686 0.416683 0.333337 1\n W W7 1 0.444468 0.861124 0.388890 1\n W W8 1 0.222244 0.305571 0.444445 1\n W W9 1 0.000021 0.750017 0.000002 1\n W W10 1 0.333314 0.583317 0.166663 1\n W W11 1 0.111095 0.027755 0.222222 1\n W W12 1 0.555532 0.138876 0.111110 1\n W W13 1 0.888861 0.472212 0.277776 1\n W W14 1 0.666644 0.916649 0.333334 1\n W W15 1 0.444423 0.361091 0.388887 1\n W W16 1 0.222200 0.805538 0.444443 1\n W W17 1 0.999978 0.249983 0.499999 1\n W W18 1 0.777756 0.694429 0.055555 1\n W W19 1 0.999957 0.499979 0.125013 1\n W W20 1 0.777735 0.944425 0.180569 1\n W W21 1 0.222180 0.055533 0.069456 1\n W W22 1 0.555513 0.388872 0.236124 1\n W W23 1 0.333295 0.833313 0.291676 1\n W W24 1 0.111075 0.277751 0.347235 1\n W W25 1 0.888842 0.722207 0.402790 1\n W W26 1 0.666624 0.166645 0.458348 1\n W W27 1 0.444402 0.611086 0.013901 1\n W W28 1 0.888925 0.722249 0.152764 1\n W W29 1 0.666705 0.166687 0.208323 1\n W W30 1 0.111158 0.277793 0.097210 1\n W W31 1 0.444487 0.611128 0.263876 1\n W W32 1 0.222265 0.055575 0.319431 1\n W W33 1 0.000043 0.500021 0.374987 1\n W W34 1 0.777820 0.944467 0.430544 1\n W W35 1 0.555598 0.388914 0.486099 1\n W W36 1 0.333376 0.833356 0.041652 1\n W W37 1 0.972188 0.305581 0.194448 1\n W W38 1 0.749966 0.750026 0.250004 1\n W W39 1 0.194409 0.861135 0.138893 1\n W W40 1 0.527742 0.194472 0.305560 1\n W W41 1 0.305520 0.638919 0.361116 1\n W W42 1 0.083299 0.083361 0.416669 1\n W W43 1 0.861082 0.527798 0.472228 1\n W W44 1 0.638850 0.972255 0.027781 1\n W W45 1 0.416630 0.416693 0.083340 1\n W W46 1 0.694480 0.361081 0.138884 1\n W W47 1 0.472257 0.805528 0.194440 1\n W W48 1 0.916701 0.916638 0.083331 1\n W W49 1 0.250034 0.249974 0.249995 1\n W W50 1 0.027812 0.694419 0.305551 1\n W W51 1 0.805591 0.138865 0.361107 1\n W W52 1 0.583370 0.583307 0.416660 1\n W W53 1 0.361151 0.027745 0.472219 1\n W W54 1 0.138918 0.472202 0.027772 1\n W W55 1 0.777778 0.444445 0.055556 1\n W W56 1 0.555555 0.888893 0.111112 1\n W W57 1 0.000000 0.000000 0.000000 1\n W W58 1 0.333335 0.333334 0.166664 1\n W W59 1 0.111116 0.777771 0.222223 1\n W W60 1 0.888884 0.222229 0.277777 1\n W W61 1 0.666665 0.666666 0.333335 1\n W W62 1 0.444445 0.111107 0.388889 1\n W W63 1 0.222222 0.555555 0.444444 1\n W W64 1 0.722223 0.555554 0.194444 1\n W W65 1 0.500000 0.000000 0.250000 1\n W W66 1 0.944445 0.111107 0.138889 1\n W W67 1 0.277777 0.444446 0.305556 1\n W W68 1 0.055555 0.888893 0.361111 1\n W W69 1 0.833336 0.333334 0.416664 1\n W W70 1 0.611117 0.777771 0.472223 1\n W W71 1 0.388883 0.222229 0.027777 1\n W W72 1 0.166664 0.666666 0.083336 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.19516011\n_cell_length_b 11.38127267\n_cell_length_c 30.52652081\n_cell_angle_alpha 89.98924493\n_cell_angle_beta 89.99335082\n_cell_angle_gamma 71.57300318\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W72\n_cell_volume 2371.64637394\n_cell_formula_units_Z 72\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.563916 0.637545 0.111544 1\n W W2 1 0.333713 0.084256 0.166261 1\n W W3 1 0.807519 0.196925 0.055646 1\n W W4 1 0.112728 0.527145 0.222433 1\n W W5 1 0.888648 0.972988 0.277881 1\n W W6 1 0.665159 0.418546 0.333340 1\n W W7 1 0.441086 0.858795 0.389865 1\n W W8 1 0.219801 0.299930 0.446824 1\n W W9 1 0.035562 0.763707 0.006387 1\n W W10 1 0.335907 0.581617 0.166587 1\n W W11 1 0.111195 0.027678 0.222200 1\n W W12 1 0.558791 0.140243 0.109957 1\n W W13 1 0.888862 0.473174 0.277715 1\n W W14 1 0.663384 0.916764 0.333464 1\n W W15 1 0.436661 0.364802 0.388319 1\n W W16 1 0.193276 0.809216 0.441689 1\n W W17 1 0.986109 0.214161 0.488543 1\n W W18 1 0.777540 0.703311 0.053619 1\n W W19 1 0.000418 0.498461 0.125807 1\n W W20 1 0.778231 0.944929 0.180987 1\n W W21 1 0.224408 0.047036 0.070210 1\n W W22 1 0.556159 0.389123 0.236008 1\n W W23 1 0.333568 0.832813 0.291825 1\n W W24 1 0.112427 0.277640 0.347261 1\n W W25 1 0.884527 0.725515 0.404868 1\n W W26 1 0.659575 0.181011 0.454684 1\n W W27 1 0.448860 0.587889 0.024481 1\n W W28 1 0.887305 0.722104 0.153338 1\n W W29 1 0.665744 0.167889 0.208112 1\n W W30 1 0.112901 0.275947 0.095205 1\n W W31 1 0.443773 0.611198 0.264061 1\n W W32 1 0.220609 0.056026 0.319176 1\n W W33 1 0.998963 0.501794 0.374531 1\n W W34 1 0.773553 0.954790 0.426347 1\n W W35 1 0.544873 0.412226 0.473772 1\n W W36 1 0.341015 0.819700 0.044433 1\n W W37 1 0.973472 0.305460 0.194212 1\n W W38 1 0.749757 0.750248 0.250343 1\n W W39 1 0.192142 0.861891 0.139235 1\n W W40 1 0.529430 0.195014 0.305946 1\n W W41 1 0.306107 0.639548 0.362132 1\n W W42 1 0.091061 0.071121 0.420977 1\n W W43 1 0.901039 0.497019 0.468097 1\n W W44 1 0.600158 0.968990 0.030538 1\n W W45 1 0.408417 0.413820 0.081194 1\n W W46 1 0.694540 0.360941 0.137811 1\n W W47 1 0.472008 0.805226 0.194652 1\n W W48 1 0.904758 0.921695 0.083523 1\n W W49 1 0.251482 0.250091 0.249932 1\n W W50 1 0.027337 0.695032 0.305933 1\n W W51 1 0.812098 0.139526 0.361284 1\n W W52 1 0.591552 0.587138 0.418804 1\n W W53 1 0.408282 0.033891 0.468140 1\n W W54 1 0.102967 0.503640 0.031291 1\n W W55 1 0.786386 0.442689 0.055544 1\n W W56 1 0.554719 0.887978 0.112369 1\n W W57 1 0.971845 0.995143 0.008119 1\n W W58 1 0.333784 0.333161 0.166352 1\n W W59 1 0.110658 0.777642 0.222490 1\n W W60 1 0.888969 0.223127 0.277387 1\n W W61 1 0.666942 0.666937 0.333444 1\n W W62 1 0.442873 0.113018 0.388228 1\n W W63 1 0.210734 0.564020 0.444379 1\n W W64 1 0.722704 0.554463 0.194842 1\n W W65 1 0.499278 0.000478 0.250000 1\n W W66 1 0.946158 0.111562 0.139518 1\n W W67 1 0.277511 0.445657 0.305365 1\n W W68 1 0.052618 0.889176 0.359879 1\n W W69 1 0.838180 0.330708 0.414748 1\n W W70 1 0.586710 0.782717 0.466112 1\n W W71 1 0.423296 0.215165 0.033634 1\n W W72 1 0.163261 0.669175 0.086163 1\n", "surface_energy": 3.6326356329142446, "surface_energy_EV_PER_ANG2": 0.2267312931425139, "tasks": { "OUC": 1135, "slab": 1260 } }, { "area_fraction": 0.06927792387606976, "initial_structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.19409873\n_cell_length_b 7.19409873\n_cell_length_c 35.25871570\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W48\n_cell_volume 1580.33772937\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.416664 0.916670 0.145833 1\n W W2 1 0.749997 0.250003 0.062500 1\n W W3 1 0.083330 0.583336 0.229167 1\n W W4 1 0.250003 0.749997 0.187500 1\n W W5 1 0.583336 0.083330 0.104167 1\n W W6 1 0.916670 0.416664 0.020833 1\n W W7 1 0.916670 0.666667 0.145833 1\n W W8 1 0.250003 0.000000 0.062500 1\n W W9 1 0.583336 0.333333 0.229167 1\n W W10 1 0.749997 0.000000 0.187500 1\n W W11 1 0.083330 0.333333 0.104167 1\n W W12 1 0.416664 0.666667 0.020833 1\n W W13 1 0.000000 0.250003 0.187500 1\n W W14 1 0.333333 0.583336 0.104167 1\n W W15 1 0.666667 0.916670 0.020833 1\n W W16 1 0.666667 0.416664 0.145833 1\n W W17 1 0.000000 0.749997 0.062500 1\n W W18 1 0.333333 0.083330 0.229167 1\n W W19 1 0.666667 0.666667 0.083333 1\n W W20 1 0.000000 0.000000 0.000000 1\n W W21 1 0.333333 0.333333 0.166667 1\n W W22 1 0.666667 0.666667 0.208333 1\n W W23 1 0.000000 0.000000 0.125000 1\n W W24 1 0.333333 0.333333 0.041667 1\n W W25 1 0.416664 0.916670 0.395833 1\n W W26 1 0.749997 0.250003 0.312500 1\n W W27 1 0.083330 0.583336 0.479167 1\n W W28 1 0.250003 0.749997 0.437500 1\n W W29 1 0.583336 0.083330 0.354167 1\n W W30 1 0.916670 0.416664 0.270833 1\n W W31 1 0.916670 0.666667 0.395833 1\n W W32 1 0.250003 0.000000 0.312500 1\n W W33 1 0.583336 0.333333 0.479167 1\n W W34 1 0.749997 0.000000 0.437500 1\n W W35 1 0.083330 0.333333 0.354167 1\n W W36 1 0.416664 0.666667 0.270833 1\n W W37 1 0.000000 0.250003 0.437500 1\n W W38 1 0.333333 0.583336 0.354167 1\n W W39 1 0.666667 0.916670 0.270833 1\n W W40 1 0.666667 0.416664 0.395833 1\n W W41 1 0.000000 0.749997 0.312500 1\n W W42 1 0.333333 0.083330 0.479167 1\n W W43 1 0.666667 0.666667 0.333333 1\n W W44 1 0.000000 0.000000 0.250000 1\n W W45 1 0.333333 0.333333 0.416667 1\n W W46 1 0.666667 0.666667 0.458333 1\n W W47 1 0.000000 0.000000 0.375000 1\n W W48 1 0.333333 0.333333 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.19409873\n_cell_length_b 7.19409873\n_cell_length_c 35.25871570\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W48\n_cell_volume 1580.33772937\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.415234 0.916397 0.145738 1\n W W2 1 0.757293 0.250063 0.060978 1\n W W3 1 0.083616 0.582840 0.229191 1\n W W4 1 0.250079 0.749394 0.187421 1\n W W5 1 0.583182 0.086583 0.104231 1\n W W6 1 0.922379 0.441368 0.025556 1\n W W7 1 0.916397 0.668370 0.145738 1\n W W8 1 0.250063 0.992644 0.060978 1\n W W9 1 0.582840 0.333543 0.229191 1\n W W10 1 0.749394 0.000528 0.187421 1\n W W11 1 0.086583 0.330234 0.104231 1\n W W12 1 0.441368 0.636253 0.025556 1\n W W13 1 0.000528 0.250079 0.187421 1\n W W14 1 0.330234 0.583182 0.104231 1\n W W15 1 0.636253 0.922379 0.025556 1\n W W16 1 0.668370 0.415234 0.145738 1\n W W17 1 0.992644 0.757293 0.060978 1\n W W18 1 0.333543 0.083616 0.229191 1\n W W19 1 0.666667 0.666667 0.085306 1\n W W20 1 0.000000 0.000000 0.007301 1\n W W21 1 0.333333 0.333333 0.166522 1\n W W22 1 0.666667 0.666667 0.208253 1\n W W23 1 0.000000 0.000000 0.125021 1\n W W24 1 0.333333 0.333333 0.041736 1\n W W25 1 0.415189 0.910553 0.395452 1\n W W26 1 0.750522 0.249001 0.312600 1\n W W27 1 0.074397 0.541761 0.472785 1\n W W28 1 0.237283 0.751729 0.438793 1\n W W29 1 0.584340 0.081793 0.354365 1\n W W30 1 0.916761 0.416565 0.270791 1\n W W31 1 0.910553 0.674259 0.395452 1\n W W32 1 0.249001 0.000477 0.312600 1\n W W33 1 0.541761 0.383841 0.472785 1\n W W34 1 0.751729 0.010988 0.438793 1\n W W35 1 0.081793 0.333866 0.354365 1\n W W36 1 0.416565 0.666675 0.270791 1\n W W37 1 0.010988 0.237283 0.438793 1\n W W38 1 0.333866 0.584340 0.354365 1\n W W39 1 0.666675 0.916761 0.270791 1\n W W40 1 0.674259 0.415189 0.395452 1\n W W41 1 0.000477 0.750522 0.312600 1\n W W42 1 0.383841 0.074397 0.472785 1\n W W43 1 0.666667 0.666667 0.332907 1\n W W44 1 0.000000 0.000000 0.249855 1\n W W45 1 0.333333 0.333333 0.414656 1\n W W46 1 0.666667 0.666667 0.457587 1\n W W47 1 0.000000 0.000000 0.375416 1\n W W48 1 0.333333 0.333333 0.291735 1\n", "surface_energy": 3.606429008479886, "surface_energy_EV_PER_ANG2": 0.22509560422478572, "tasks": { "OUC": 1043, "slab": 1237 } } ], "weighted_surface_energy": 3.437449106054472, "weighted_surface_energy_EV_PER_ANG2": 0.2145487077937573 }, { "e_above_hull": 0, "material_id": "mp-129", "polymorph": 0, "pretty_formula": "Mo", "shape_factor": 4.952673954438637, "spacegroup": { "number": 229, "symbol": "Im-3m" }, "surface_anisotropy": 0.04140934457687446, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16912100\n_cell_length_b 11.42284656\n_cell_length_c 22.84569368\n_cell_angle_alpha 89.99999791\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo26\n_cell_volume 827.022859588\n_cell_formula_units_Z 26\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.000000 0.384616 0.461539 1\n Mo Mo2 1 0.000000 0.153847 0.384615 1\n Mo Mo3 1 0.000000 0.769231 0.423076 1\n Mo Mo4 1 0.000000 0.538461 0.346155 1\n Mo Mo5 1 0.000000 0.307691 0.269230 1\n Mo Mo6 1 0.000000 0.076922 0.192308 1\n Mo Mo7 1 0.000000 0.923078 0.307692 1\n Mo Mo8 1 0.000000 0.692309 0.230769 1\n Mo Mo9 1 0.000000 0.461539 0.153845 1\n Mo Mo10 1 0.000000 0.230769 0.076924 1\n Mo Mo11 1 0.000000 0.000000 0.000000 1\n Mo Mo12 1 0.000000 0.846153 0.115385 1\n Mo Mo13 1 0.000000 0.615384 0.038461 1\n Mo Mo14 1 0.500000 0.346153 0.365385 1\n Mo Mo15 1 0.500000 0.115384 0.288461 1\n Mo Mo16 1 0.500000 0.730769 0.326924 1\n Mo Mo17 1 0.500000 0.500000 0.250000 1\n Mo Mo18 1 0.500000 0.269231 0.173076 1\n Mo Mo19 1 0.500000 0.038461 0.096155 1\n Mo Mo20 1 0.500000 0.884616 0.211539 1\n Mo Mo21 1 0.500000 0.653847 0.134615 1\n Mo Mo22 1 0.500000 0.423078 0.057692 1\n Mo Mo23 1 0.500000 0.192309 0.480770 1\n Mo Mo24 1 0.500000 0.961539 0.403845 1\n Mo Mo25 1 0.500000 0.807691 0.019230 1\n Mo Mo26 1 0.500000 0.576922 0.442308 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16912100\n_cell_length_b 11.42284656\n_cell_length_c 22.84569368\n_cell_angle_alpha 89.99999791\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo26\n_cell_volume 827.022859588\n_cell_formula_units_Z 26\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 1.000000 0.381432 0.457168 1\n Mo Mo2 1 1.000000 0.151757 0.386184 1\n Mo Mo3 1 0.000000 0.765818 0.419756 1\n Mo Mo4 1 1.000000 0.538932 0.346416 1\n Mo Mo5 1 0.000000 0.307573 0.268368 1\n Mo Mo6 1 0.000000 0.074669 0.192661 1\n Mo Mo7 1 1.000000 0.924156 0.309410 1\n Mo Mo8 1 0.000000 0.691992 0.231305 1\n Mo Mo9 1 0.000000 0.459941 0.153422 1\n Mo Mo10 1 0.000000 0.233129 0.078267 1\n Mo Mo11 1 1.000000 0.987905 0.008099 1\n Mo Mo12 1 1.000000 0.845214 0.117053 1\n Mo Mo13 1 0.000000 0.616996 0.042630 1\n Mo Mo14 1 0.500000 0.347092 0.363720 1\n Mo Mo15 1 0.500000 0.117641 0.288114 1\n Mo Mo16 1 0.500000 0.732358 0.327337 1\n Mo Mo17 1 0.500000 0.500310 0.249462 1\n Mo Mo18 1 0.500000 0.268159 0.171360 1\n Mo Mo19 1 0.500000 0.040547 0.094589 1\n Mo Mo20 1 0.500000 0.884735 0.212401 1\n Mo Mo21 1 0.500000 0.653371 0.134350 1\n Mo Mo22 1 0.500000 0.426481 0.061004 1\n Mo Mo23 1 0.500000 0.204411 0.472681 1\n Mo Mo24 1 0.500000 0.959172 0.402504 1\n Mo Mo25 1 0.500000 0.810892 0.023605 1\n Mo Mo26 1 0.500000 0.575316 0.438134 1\n", "surface_energy": 3.0233187400579276, "surface_energy_EV_PER_ANG2": 0.18870072222614015, "tasks": { "OUC": 722, "slab": 753 } }, { "area_fraction": 0.4497696691023348, "initial_structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74434213\n_cell_length_b 2.74434213\n_cell_length_c 26.88850327\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.46849317\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo6\n_cell_volume 190.93000375\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.500000 0.500000 0.916667 1\n Mo Mo2 1 0.000000 0.000000 0.000000 1\n Mo Mo3 1 0.500000 0.500000 0.750000 1\n Mo Mo4 1 0.000000 0.000000 0.833333 1\n Mo Mo5 1 0.500000 0.500000 0.583333 1\n Mo Mo6 1 0.000000 0.000000 0.666667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74434213\n_cell_length_b 2.74434213\n_cell_length_c 26.88850327\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.46849317\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo6\n_cell_volume 190.93000375\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.500000 0.500000 0.917230 1\n Mo Mo2 1 0.000000 0.000000 0.996616 1\n Mo Mo3 1 0.500000 0.500000 0.749928 1\n Mo Mo4 1 0.000000 0.000000 0.833405 1\n Mo Mo5 1 0.500000 0.500000 0.586717 1\n Mo Mo6 1 0.000000 0.000000 0.666104 1\n", "surface_energy": 2.7973502742595957, "surface_energy_EV_PER_ANG2": 0.17459687927650097, "tasks": { "OUC": 115, "slab": 127 } }, { "area_fraction": 0.13854745578032618, "initial_structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16849400\n_cell_length_b 5.25438906\n_cell_length_c 20.03946832\n_cell_angle_alpha 90.00000086\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.54827585\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo10\n_cell_volume 318.101170321\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.700000 0.400000 0.450000 1\n Mo Mo2 1 0.400000 0.800000 0.400000 1\n Mo Mo3 1 0.100000 0.200000 0.350000 1\n Mo Mo4 1 0.800000 0.600000 0.300000 1\n Mo Mo5 1 0.500000 0.000000 0.250000 1\n Mo Mo6 1 0.200000 0.400000 0.200000 1\n Mo Mo7 1 0.900000 0.800000 0.150000 1\n Mo Mo8 1 0.600000 0.200000 0.100000 1\n Mo Mo9 1 0.300000 0.600000 0.050000 1\n Mo Mo10 1 0.000000 0.000000 0.000000 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16849400\n_cell_length_b 5.25438906\n_cell_length_c 20.03946832\n_cell_angle_alpha 90.00000086\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.54827585\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo10\n_cell_volume 318.101170321\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.709621 0.419241 0.439235 1\n Mo Mo2 1 0.396032 0.792064 0.400273 1\n Mo Mo3 1 0.099442 0.198884 0.351270 1\n Mo Mo4 1 0.800934 0.601868 0.299087 1\n Mo Mo5 1 0.500682 0.001364 0.250739 1\n Mo Mo6 1 0.199318 0.398636 0.199261 1\n Mo Mo7 1 0.899066 0.798132 0.150913 1\n Mo Mo8 1 0.600558 0.201116 0.098730 1\n Mo Mo9 1 0.303968 0.607936 0.049727 1\n Mo Mo10 1 0.990379 0.980759 0.010765 1\n", "surface_energy": 3.087616371372698, "surface_energy_EV_PER_ANG2": 0.19271386490467057, "tasks": { "OUC": 699, "slab": 717 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16843600\n_cell_length_b 7.08480250\n_cell_length_c 28.33921001\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo20\n_cell_volume 636.15131146\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.000000 0.600000 0.200000 1\n Mo Mo2 1 0.000000 0.200000 0.150000 1\n Mo Mo3 1 0.000000 0.800000 0.100000 1\n Mo Mo4 1 0.000000 0.400000 0.050000 1\n Mo Mo5 1 0.000000 0.000000 0.000000 1\n Mo Mo6 1 0.500000 0.500000 0.125000 1\n Mo Mo7 1 0.500000 0.100000 0.075000 1\n Mo Mo8 1 0.500000 0.700000 0.025000 1\n Mo Mo9 1 0.500000 0.300000 0.225000 1\n Mo Mo10 1 0.500000 0.900000 0.175000 1\n Mo Mo11 1 0.000000 0.600000 0.450000 1\n Mo Mo12 1 0.000000 0.200000 0.400000 1\n Mo Mo13 1 0.000000 0.800000 0.350000 1\n Mo Mo14 1 0.000000 0.400000 0.300000 1\n Mo Mo15 1 0.000000 0.000000 0.250000 1\n Mo Mo16 1 0.500000 0.500000 0.375000 1\n Mo Mo17 1 0.500000 0.100000 0.325000 1\n Mo Mo18 1 0.500000 0.700000 0.275000 1\n Mo Mo19 1 0.500000 0.300000 0.475000 1\n Mo Mo20 1 0.500000 0.900000 0.425000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16843600\n_cell_length_b 7.08480250\n_cell_length_c 28.33921001\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo20\n_cell_volume 636.15131146\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.000000 0.598601 0.200068 1\n Mo Mo2 1 0.000000 0.197315 0.150478 1\n Mo Mo3 1 0.000000 0.797763 0.100990 1\n Mo Mo4 1 0.000000 0.408264 0.051061 1\n Mo Mo5 1 0.000000 0.986798 0.007255 1\n Mo Mo6 1 0.500000 0.497766 0.123756 1\n Mo Mo7 1 0.500000 0.101967 0.073649 1\n Mo Mo8 1 0.500000 0.707715 0.026824 1\n Mo Mo9 1 0.500000 0.301538 0.224304 1\n Mo Mo10 1 0.500000 0.899631 0.174991 1\n Mo Mo11 1 0.000000 0.592285 0.448176 1\n Mo Mo12 1 0.000000 0.198033 0.401351 1\n Mo Mo13 1 0.000000 0.802234 0.351244 1\n Mo Mo14 1 0.000000 0.400369 0.300009 1\n Mo Mo15 1 0.000000 0.998462 0.250696 1\n Mo Mo16 1 0.500000 0.502237 0.374010 1\n Mo Mo17 1 0.500000 0.102685 0.324522 1\n Mo Mo18 1 0.500000 0.701399 0.274932 1\n Mo Mo19 1 0.500000 0.313202 0.467745 1\n Mo Mo20 1 0.500000 0.891736 0.423939 1\n", "surface_energy": 3.099622971109085, "surface_energy_EV_PER_ANG2": 0.19346325795136368, "tasks": { "OUC": 119, "slab": 132 } }, { "area_fraction": 0.013121479767967504, "initial_structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48120971\n_cell_length_b 5.25421445\n_cell_length_c 29.72133514\n_cell_angle_alpha 90.05472380\n_cell_angle_beta 89.92891206\n_cell_angle_gamma 89.96279472\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo22\n_cell_volume 699.794869342\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.499996 0.272740 0.738637 1\n Mo Mo2 1 0.500012 0.818184 0.693180 1\n Mo Mo3 1 0.000003 0.545464 0.715910 1\n Mo Mo4 1 0.000001 0.090911 0.670456 1\n Mo Mo5 1 0.000001 0.636358 0.624999 1\n Mo Mo6 1 0.499997 0.454536 0.556817 1\n Mo Mo7 1 0.000000 0.000000 0.261364 1\n Mo Mo8 1 0.499999 0.363642 0.647728 1\n Mo Mo9 1 0.499999 0.909089 0.602272 1\n Mo Mo10 1 0.999988 0.181816 0.579547 1\n Mo Mo11 1 0.000004 0.727260 0.534090 1\n Mo Mo12 1 0.999996 0.272740 0.488637 1\n Mo Mo13 1 0.000012 0.818184 0.443180 1\n Mo Mo14 1 0.500001 0.090911 0.420456 1\n Mo Mo15 1 0.500001 0.636358 0.374999 1\n Mo Mo16 1 0.500000 0.000000 0.511364 1\n Mo Mo17 1 0.500003 0.545464 0.465910 1\n Mo Mo18 1 0.999999 0.363642 0.397728 1\n Mo Mo19 1 0.999999 0.909089 0.352272 1\n Mo Mo20 1 0.999997 0.454536 0.306817 1\n Mo Mo21 1 0.499988 0.181816 0.329547 1\n Mo Mo22 1 0.500004 0.727260 0.284090 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48120971\n_cell_length_b 5.25421445\n_cell_length_c 29.72133514\n_cell_angle_alpha 90.05472380\n_cell_angle_beta 89.92891206\n_cell_angle_gamma 89.96279472\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo22\n_cell_volume 699.794869342\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.498129 0.286205 0.730096 1\n Mo Mo2 1 0.498402 0.829283 0.691992 1\n Mo Mo3 1 0.998279 0.544430 0.711295 1\n Mo Mo4 1 0.998611 0.086016 0.673400 1\n Mo Mo5 1 0.998974 0.632858 0.625662 1\n Mo Mo6 1 0.499539 0.455673 0.555666 1\n Mo Mo7 1 0.001887 0.986546 0.269900 1\n Mo Mo8 1 0.498821 0.367775 0.647811 1\n Mo Mo9 1 0.499159 0.912550 0.602861 1\n Mo Mo10 1 0.999350 0.182756 0.579733 1\n Mo Mo11 1 0.999702 0.728198 0.533801 1\n Mo Mo12 1 0.000092 0.269750 0.488461 1\n Mo Mo13 1 0.000445 0.817006 0.444334 1\n Mo Mo14 1 0.500637 0.089950 0.420267 1\n Mo Mo15 1 0.501025 0.639866 0.374336 1\n Mo Mo16 1 0.499889 0.002966 0.511536 1\n Mo Mo17 1 0.500280 0.544506 0.466198 1\n Mo Mo18 1 0.000829 0.360153 0.397144 1\n Mo Mo19 1 0.001178 0.904981 0.352189 1\n Mo Mo20 1 0.001621 0.443446 0.308010 1\n Mo Mo21 1 0.501405 0.186756 0.326601 1\n Mo Mo22 1 0.501747 0.728328 0.288707 1\n", "surface_energy": 3.0165656115311346, "surface_energy_EV_PER_ANG2": 0.18827922507686262, "tasks": { "OUC": 759, "slab": 2263 } }, { "area_fraction": 0.009930921785106824, "initial_structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16844200\n_cell_length_b 3.16844200\n_cell_length_c 25.34753900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo8\n_cell_volume 254.464570292\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.000000 0.000000 0.000000 1\n Mo Mo2 1 0.500000 0.500000 0.062500 1\n Mo Mo3 1 0.000000 0.000000 0.125000 1\n Mo Mo4 1 0.500000 0.500000 0.187500 1\n Mo Mo5 1 0.000000 0.000000 0.250000 1\n Mo Mo6 1 0.500000 0.500000 0.312500 1\n Mo Mo7 1 0.000000 0.000000 0.375000 1\n Mo Mo8 1 0.500000 0.500000 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16844200\n_cell_length_b 3.16844200\n_cell_length_c 25.34753900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo8\n_cell_volume 254.464570292\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.000000 0.000000 0.006189 1\n Mo Mo2 1 0.500000 0.500000 0.060530 1\n Mo Mo3 1 0.000000 0.000000 0.126569 1\n Mo Mo4 1 0.500000 0.500000 0.186246 1\n Mo Mo5 1 0.000000 0.000000 0.251254 1\n Mo Mo6 1 0.500000 0.500000 0.310931 1\n Mo Mo7 1 0.000000 0.000000 0.376970 1\n Mo Mo8 1 0.500000 0.500000 0.431311 1\n", "surface_energy": 3.1817836061167504, "surface_energy_EV_PER_ANG2": 0.19859132167785246, "tasks": { "OUC": 117, "slab": 129 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48191431\n_cell_length_b 5.48802183\n_cell_length_c 31.03360503\n_cell_angle_alpha 90.04239080\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo24\n_cell_volume 763.328519825\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.000000 0.000000 0.000000 1\n Mo Mo2 1 0.500000 0.333334 0.041667 1\n Mo Mo3 1 0.000000 0.666666 0.083333 1\n Mo Mo4 1 0.500000 0.000000 0.125000 1\n Mo Mo5 1 0.000000 0.333334 0.166667 1\n Mo Mo6 1 0.500000 0.666666 0.208333 1\n Mo Mo7 1 0.000000 0.166666 0.083333 1\n Mo Mo8 1 0.500000 0.500000 0.125000 1\n Mo Mo9 1 0.000000 0.833334 0.166667 1\n Mo Mo10 1 0.500000 0.166666 0.208333 1\n Mo Mo11 1 0.000000 0.500000 0.250000 1\n Mo Mo12 1 0.500000 0.833334 0.041667 1\n Mo Mo13 1 0.000000 0.000000 0.250000 1\n Mo Mo14 1 0.500000 0.333334 0.291667 1\n Mo Mo15 1 0.000000 0.666666 0.333333 1\n Mo Mo16 1 0.500000 0.000000 0.375000 1\n Mo Mo17 1 0.000000 0.333334 0.416667 1\n Mo Mo18 1 0.500000 0.666666 0.458333 1\n Mo Mo19 1 0.000000 0.166666 0.333333 1\n Mo Mo20 1 0.500000 0.500000 0.375000 1\n Mo Mo21 1 0.000000 0.833334 0.416667 1\n Mo Mo22 1 0.500000 0.166666 0.458333 1\n Mo Mo23 1 0.000000 0.500000 0.500000 1\n Mo Mo24 1 0.500000 0.833334 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48191431\n_cell_length_b 5.48802183\n_cell_length_c 31.03360503\n_cell_angle_alpha 90.04239080\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo24\n_cell_volume 763.328519825\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.000000 0.048563 0.010631 1\n Mo Mo2 1 0.500000 0.326740 0.042218 1\n Mo Mo3 1 0.000000 0.665374 0.080503 1\n Mo Mo4 1 0.500000 0.994203 0.124244 1\n Mo Mo5 1 0.000000 0.332497 0.167729 1\n Mo Mo6 1 0.500000 0.669352 0.208203 1\n Mo Mo7 1 0.000000 0.172923 0.084597 1\n Mo Mo8 1 0.500000 0.496383 0.124591 1\n Mo Mo9 1 0.000000 0.832841 0.166068 1\n Mo Mo10 1 0.500000 0.166521 0.208958 1\n Mo Mo11 1 0.000000 0.501671 0.249440 1\n Mo Mo12 1 0.500000 0.840678 0.043451 1\n Mo Mo13 1 0.000000 0.998329 0.250560 1\n Mo Mo14 1 0.500000 0.333479 0.291042 1\n Mo Mo15 1 0.000000 0.667159 0.333932 1\n Mo Mo16 1 0.500000 0.003617 0.375409 1\n Mo Mo17 1 0.000000 0.327077 0.415403 1\n Mo Mo18 1 0.500000 0.659322 0.456549 1\n Mo Mo19 1 0.000000 0.167503 0.332271 1\n Mo Mo20 1 0.500000 0.505797 0.375756 1\n Mo Mo21 1 0.000000 0.834626 0.419497 1\n Mo Mo22 1 0.500000 0.173260 0.457782 1\n Mo Mo23 1 0.000000 0.451437 0.489369 1\n Mo Mo24 1 0.500000 0.830648 0.291797 1\n", "surface_energy": 3.3988995109407334, "surface_energy_EV_PER_ANG2": 0.21214263120543556, "tasks": { "OUC": 118, "slab": 134 } }, { "area_fraction": 0.011359670965219714, "initial_structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48123690\n_cell_length_b 9.50570769\n_cell_length_c 26.13316661\n_cell_angle_alpha 89.99193913\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.63365275\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo34\n_cell_volume 1081.83602773\n_cell_formula_units_Z 34\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.294117 0.588234 0.272059 1\n Mo Mo2 1 0.882353 0.764706 0.330882 1\n Mo Mo3 1 0.000000 0.000000 0.742647 1\n Mo Mo4 1 0.588235 0.176470 0.301471 1\n Mo Mo5 1 0.176470 0.352940 0.360294 1\n Mo Mo6 1 0.764705 0.529411 0.419117 1\n Mo Mo7 1 0.941177 0.882353 0.536764 1\n Mo Mo8 1 0.470589 0.941177 0.389706 1\n Mo Mo9 1 0.058823 0.117647 0.448530 1\n Mo Mo10 1 0.647059 0.294117 0.507353 1\n Mo Mo11 1 0.235295 0.470589 0.566177 1\n Mo Mo12 1 0.823530 0.647060 0.625000 1\n Mo Mo13 1 0.352941 0.705883 0.477941 1\n Mo Mo14 1 0.529411 0.058823 0.595588 1\n Mo Mo15 1 0.117647 0.235294 0.654412 1\n Mo Mo16 1 0.705883 0.411766 0.713235 1\n Mo Mo17 1 0.411765 0.823530 0.683823 1\n Mo Mo18 1 0.323530 0.647060 0.375000 1\n Mo Mo19 1 0.911765 0.823530 0.433823 1\n Mo Mo20 1 0.029411 0.058823 0.345588 1\n Mo Mo21 1 0.617647 0.235294 0.404412 1\n Mo Mo22 1 0.205883 0.411766 0.463235 1\n Mo Mo23 1 0.794117 0.588234 0.522059 1\n Mo Mo24 1 0.970589 0.941177 0.639706 1\n Mo Mo25 1 0.500000 0.000000 0.492647 1\n Mo Mo26 1 0.088235 0.176470 0.551471 1\n Mo Mo27 1 0.676470 0.352940 0.610294 1\n Mo Mo28 1 0.264705 0.529411 0.669117 1\n Mo Mo29 1 0.852941 0.705883 0.727941 1\n Mo Mo30 1 0.382353 0.764706 0.580882 1\n Mo Mo31 1 0.558823 0.117647 0.698530 1\n Mo Mo32 1 0.147059 0.294117 0.257353 1\n Mo Mo33 1 0.735295 0.470589 0.316177 1\n Mo Mo34 1 0.441177 0.882353 0.286764 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48123690\n_cell_length_b 9.50570769\n_cell_length_c 26.13316661\n_cell_angle_alpha 89.99193913\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.63365275\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo34\n_cell_volume 1081.83602773\n_cell_formula_units_Z 34\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.293372 0.587003 0.279150 1\n Mo Mo2 1 0.883788 0.767498 0.330006 1\n Mo Mo3 1 0.998040 0.996195 0.732078 1\n Mo Mo4 1 0.590420 0.180516 0.304520 1\n Mo Mo5 1 0.175129 0.350210 0.360723 1\n Mo Mo6 1 0.764237 0.528630 0.418832 1\n Mo Mo7 1 0.941919 0.883960 0.536131 1\n Mo Mo8 1 0.469255 0.938650 0.388663 1\n Mo Mo9 1 0.057639 0.115356 0.447879 1\n Mo Mo10 1 0.646798 0.293813 0.507443 1\n Mo Mo11 1 0.236120 0.472111 0.566576 1\n Mo Mo12 1 0.825531 0.650826 0.625612 1\n Mo Mo13 1 0.352437 0.705183 0.478230 1\n Mo Mo14 1 0.530047 0.060252 0.595909 1\n Mo Mo15 1 0.119477 0.238865 0.657116 1\n Mo Mo16 1 0.705534 0.411020 0.707159 1\n Mo Mo17 1 0.409301 0.818923 0.684050 1\n Mo Mo18 1 0.321547 0.643298 0.374391 1\n Mo Mo19 1 0.910944 0.822018 0.433422 1\n Mo Mo20 1 0.027604 0.055256 0.342880 1\n Mo Mo21 1 0.617008 0.233857 0.404093 1\n Mo Mo22 1 0.205106 0.410155 0.463868 1\n Mo Mo23 1 0.794626 0.588938 0.521763 1\n Mo Mo24 1 0.971918 0.943905 0.639275 1\n Mo Mo25 1 0.500268 0.000307 0.492553 1\n Mo Mo26 1 0.089462 0.178757 0.552120 1\n Mo Mo27 1 0.677790 0.355473 0.611339 1\n Mo Mo28 1 0.263260 0.526622 0.669997 1\n Mo Mo29 1 0.853720 0.707125 0.720857 1\n Mo Mo30 1 0.382793 0.765486 0.581167 1\n Mo Mo31 1 0.556679 0.113597 0.695478 1\n Mo Mo32 1 0.148998 0.297916 0.267923 1\n Mo Mo33 1 0.737744 0.475181 0.315952 1\n Mo Mo34 1 0.441489 0.883098 0.292840 1\n", "surface_energy": 3.0314250769183255, "surface_energy_EV_PER_ANG2": 0.189206680000257, "tasks": { "OUC": 761, "slab": 2264 } }, { "area_fraction": 0.19887284430397933, "initial_structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74268367\n_cell_length_b 6.90957486\n_cell_length_c 25.48945951\n_cell_angle_alpha 93.99635532\n_cell_angle_beta 91.99848060\n_cell_angle_gamma 97.53847170\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo18\n_cell_volume 477.232354733\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.300000 0.283333 0.283333 1\n Mo Mo2 1 0.699995 0.549997 0.216667 1\n Mo Mo3 1 0.500005 0.916670 0.249999 1\n Mo Mo4 1 0.700000 0.383333 0.383333 1\n Mo Mo5 1 0.099995 0.649997 0.316667 1\n Mo Mo6 1 0.900005 0.016670 0.349999 1\n Mo Mo7 1 0.100000 0.483333 0.483333 1\n Mo Mo8 1 0.499995 0.749997 0.416667 1\n Mo Mo9 1 0.300005 0.116670 0.449999 1\n Mo Mo10 1 0.500000 0.583333 0.583333 1\n Mo Mo11 1 0.899995 0.849997 0.516667 1\n Mo Mo12 1 0.700005 0.216670 0.549999 1\n Mo Mo13 1 0.900000 0.683333 0.683333 1\n Mo Mo14 1 0.299995 0.949997 0.616667 1\n Mo Mo15 1 0.100005 0.316670 0.649999 1\n Mo Mo16 1 0.300000 0.783333 0.783333 1\n Mo Mo17 1 0.699995 0.049997 0.716667 1\n Mo Mo18 1 0.500005 0.416670 0.749999 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74268367\n_cell_length_b 6.90957486\n_cell_length_c 25.48945951\n_cell_angle_alpha 93.99635532\n_cell_angle_beta 91.99848060\n_cell_angle_gamma 97.53847170\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo18\n_cell_volume 477.232354733\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.299843 0.281172 0.281200 1\n Mo Mo2 1 0.718380 0.556782 0.224121 1\n Mo Mo3 1 0.520728 0.919027 0.253091 1\n Mo Mo4 1 0.689710 0.382863 0.382473 1\n Mo Mo5 1 0.089005 0.648523 0.315755 1\n Mo Mo6 1 0.888243 0.015269 0.348925 1\n Mo Mo7 1 0.102982 0.482866 0.483579 1\n Mo Mo8 1 0.501726 0.750766 0.417199 1\n Mo Mo9 1 0.301297 0.118127 0.450261 1\n Mo Mo10 1 0.498275 0.582568 0.582799 1\n Mo Mo11 1 0.897018 0.850467 0.516419 1\n Mo Mo12 1 0.698700 0.215205 0.549737 1\n Mo Mo13 1 0.910995 0.684811 0.684243 1\n Mo Mo14 1 0.310288 0.950469 0.617526 1\n Mo Mo15 1 0.111758 0.318064 0.651074 1\n Mo Mo16 1 0.281620 0.776551 0.775881 1\n Mo Mo17 1 0.700159 0.052162 0.718801 1\n Mo Mo18 1 0.479273 0.414308 0.746910 1\n", "surface_energy": 2.991569635614196, "surface_energy_EV_PER_ANG2": 0.18671909889969907, "tasks": { "OUC": 2394, "slab": 2577 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48040825\n_cell_length_b 7.08661596\n_cell_length_c 38.02451323\n_cell_angle_alpha 90.00242725\n_cell_angle_beta 90.01243408\n_cell_angle_gamma 71.55491810\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo36\n_cell_volume 1145.29082883\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.777775 0.444445 0.027778 1\n Mo Mo2 1 0.555556 0.888886 0.055556 1\n Mo Mo3 1 0.000000 0.000000 0.000000 1\n Mo Mo4 1 0.333333 0.333333 0.083334 1\n Mo Mo5 1 0.111111 0.777776 0.111111 1\n Mo Mo6 1 0.888889 0.222225 0.138889 1\n Mo Mo7 1 0.666667 0.666667 0.166666 1\n Mo Mo8 1 0.444444 0.111114 0.194444 1\n Mo Mo9 1 0.222225 0.555555 0.222222 1\n Mo Mo10 1 0.722225 0.555555 0.097222 1\n Mo Mo11 1 0.500000 0.000000 0.125000 1\n Mo Mo12 1 0.944444 0.111113 0.069444 1\n Mo Mo13 1 0.277775 0.444444 0.152778 1\n Mo Mo14 1 0.055556 0.888887 0.180556 1\n Mo Mo15 1 0.833333 0.333333 0.208334 1\n Mo Mo16 1 0.611111 0.777775 0.236111 1\n Mo Mo17 1 0.388889 0.222225 0.013889 1\n Mo Mo18 1 0.166667 0.666667 0.041666 1\n Mo Mo19 1 0.777775 0.444445 0.277778 1\n Mo Mo20 1 0.555556 0.888886 0.305556 1\n Mo Mo21 1 0.000000 0.000000 0.250000 1\n Mo Mo22 1 0.333333 0.333333 0.333334 1\n Mo Mo23 1 0.111111 0.777776 0.361111 1\n Mo Mo24 1 0.888889 0.222225 0.388889 1\n Mo Mo25 1 0.666667 0.666667 0.416666 1\n Mo Mo26 1 0.444444 0.111114 0.444444 1\n Mo Mo27 1 0.222225 0.555555 0.472222 1\n Mo Mo28 1 0.722225 0.555555 0.347222 1\n Mo Mo29 1 0.500000 0.000000 0.375000 1\n Mo Mo30 1 0.944444 0.111113 0.319444 1\n Mo Mo31 1 0.277775 0.444444 0.402778 1\n Mo Mo32 1 0.055556 0.888887 0.430556 1\n Mo Mo33 1 0.833333 0.333333 0.458334 1\n Mo Mo34 1 0.611111 0.777775 0.486111 1\n Mo Mo35 1 0.388889 0.222225 0.263889 1\n Mo Mo36 1 0.166667 0.666667 0.291666 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48040825\n_cell_length_b 7.08661596\n_cell_length_c 38.02451323\n_cell_angle_alpha 90.00242725\n_cell_angle_beta 90.01243408\n_cell_angle_gamma 71.55491810\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo36\n_cell_volume 1145.29082883\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.775168 0.449487 0.030462 1\n Mo Mo2 1 0.556685 0.886644 0.053955 1\n Mo Mo3 1 0.995231 0.009270 0.005554 1\n Mo Mo4 1 0.334848 0.330266 0.083135 1\n Mo Mo5 1 0.112200 0.775558 0.110718 1\n Mo Mo6 1 0.889133 0.221739 0.139328 1\n Mo Mo7 1 0.666335 0.667309 0.166733 1\n Mo Mo8 1 0.444821 0.110332 0.194636 1\n Mo Mo9 1 0.222626 0.554832 0.222300 1\n Mo Mo10 1 0.723306 0.553061 0.096325 1\n Mo Mo11 1 0.500267 0.999347 0.124560 1\n Mo Mo12 1 0.945112 0.109365 0.068757 1\n Mo Mo13 1 0.277821 0.444364 0.152960 1\n Mo Mo14 1 0.055207 0.889478 0.180455 1\n Mo Mo15 1 0.833575 0.332837 0.208238 1\n Mo Mo16 1 0.611277 0.777410 0.236006 1\n Mo Mo17 1 0.388601 0.222100 0.017934 1\n Mo Mo18 1 0.164698 0.669922 0.041955 1\n Mo Mo19 1 0.777508 0.444935 0.277874 1\n Mo Mo20 1 0.555899 0.888283 0.305656 1\n Mo Mo21 1 0.999803 0.000355 0.250103 1\n Mo Mo22 1 0.333278 0.333423 0.333152 1\n Mo Mo23 1 0.110840 0.778441 0.361554 1\n Mo Mo24 1 0.887795 0.224730 0.389785 1\n Mo Mo25 1 0.666027 0.668414 0.417357 1\n Mo Mo26 1 0.446437 0.107841 0.444155 1\n Mo Mo27 1 0.222569 0.555692 0.468181 1\n Mo Mo28 1 0.721953 0.556046 0.346783 1\n Mo Mo29 1 0.498897 0.002229 0.375389 1\n Mo Mo30 1 0.944761 0.110464 0.319375 1\n Mo Mo31 1 0.276266 0.447521 0.402976 1\n Mo Mo32 1 0.054446 0.891139 0.432155 1\n Mo Mo33 1 0.835943 0.328287 0.455651 1\n Mo Mo34 1 0.615940 0.768511 0.480560 1\n Mo Mo35 1 0.388468 0.222931 0.263809 1\n Mo Mo36 1 0.166263 0.667435 0.291471 1\n", "surface_energy": 3.0649823107212275, "surface_energy_EV_PER_ANG2": 0.19130115788994115, "tasks": { "OUC": 1, "slab": 1543 } }, { "area_fraction": 0.09167556074353461, "initial_structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48029786\n_cell_length_b 7.76159430\n_cell_length_c 21.02020452\n_cell_angle_alpha 89.97122538\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.77533138\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo22\n_cell_volume 699.854917126\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.000000 0.000000 0.000000 1\n Mo Mo2 1 0.636364 0.272727 0.045455 1\n Mo Mo3 1 0.272727 0.545454 0.090909 1\n Mo Mo4 1 0.909091 0.818182 0.136363 1\n Mo Mo5 1 0.545454 0.090908 0.181818 1\n Mo Mo6 1 0.181819 0.363637 0.227272 1\n Mo Mo7 1 0.818181 0.636363 0.272728 1\n Mo Mo8 1 0.454546 0.909092 0.318182 1\n Mo Mo9 1 0.090909 0.181818 0.363637 1\n Mo Mo10 1 0.727273 0.454546 0.409091 1\n Mo Mo11 1 0.363636 0.727273 0.454545 1\n Mo Mo12 1 0.090909 0.181818 0.113637 1\n Mo Mo13 1 0.727273 0.454546 0.159091 1\n Mo Mo14 1 0.363636 0.727273 0.204545 1\n Mo Mo15 1 0.000000 0.000000 0.250000 1\n Mo Mo16 1 0.636364 0.272727 0.295455 1\n Mo Mo17 1 0.272727 0.545454 0.340909 1\n Mo Mo18 1 0.909091 0.818182 0.386363 1\n Mo Mo19 1 0.545454 0.090908 0.431818 1\n Mo Mo20 1 0.181819 0.363637 0.477272 1\n Mo Mo21 1 0.818181 0.636363 0.022728 1\n Mo Mo22 1 0.454546 0.909092 0.068182 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48029786\n_cell_length_b 7.76159430\n_cell_length_c 21.02020452\n_cell_angle_alpha 89.97122538\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.77533138\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo22\n_cell_volume 699.854917126\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.998246 0.995825 0.010500 1\n Mo Mo2 1 0.641908 0.284186 0.050735 1\n Mo Mo3 1 0.275136 0.549885 0.089249 1\n Mo Mo4 1 0.905511 0.811118 0.137451 1\n Mo Mo5 1 0.543164 0.086455 0.181815 1\n Mo Mo6 1 0.181027 0.362247 0.227262 1\n Mo Mo7 1 0.819287 0.638657 0.273756 1\n Mo Mo8 1 0.457972 0.915800 0.318852 1\n Mo Mo9 1 0.091760 0.183336 0.365606 1\n Mo Mo10 1 0.724288 0.448942 0.409759 1\n Mo Mo11 1 0.358432 0.717389 0.446664 1\n Mo Mo12 1 0.090067 0.180298 0.111657 1\n Mo Mo13 1 0.723851 0.447852 0.158423 1\n Mo Mo14 1 0.362542 0.725003 0.203520 1\n Mo Mo15 1 0.000790 0.001410 0.250007 1\n Mo Mo16 1 0.638639 0.277184 0.295461 1\n Mo Mo17 1 0.276264 0.552514 0.339828 1\n Mo Mo18 1 0.906632 0.813761 0.388033 1\n Mo Mo19 1 0.539816 0.079451 0.426533 1\n Mo Mo20 1 0.183701 0.367755 0.466766 1\n Mo Mo21 1 0.823390 0.646234 0.030614 1\n Mo Mo22 1 0.457576 0.914697 0.067507 1\n", "surface_energy": 3.0642294325829376, "surface_energy_EV_PER_ANG2": 0.19125416693044978, "tasks": { "OUC": 750, "slab": 760 } }, { "area_fraction": 0.08672239755153098, "initial_structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47717245\n_cell_length_b 4.47717245\n_cell_length_c 21.99011705\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo12\n_cell_volume 381.738373028\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.666667 0.666667 0.083333 1\n Mo Mo2 1 0.000000 0.000000 0.000000 1\n Mo Mo3 1 0.333333 0.333333 0.166667 1\n Mo Mo4 1 0.666667 0.666667 0.208333 1\n Mo Mo5 1 0.000000 0.000000 0.125000 1\n Mo Mo6 1 0.333333 0.333333 0.041667 1\n Mo Mo7 1 0.666667 0.666667 0.333333 1\n Mo Mo8 1 0.000000 0.000000 0.250000 1\n Mo Mo9 1 0.333333 0.333333 0.416667 1\n Mo Mo10 1 0.666667 0.666667 0.458333 1\n Mo Mo11 1 0.000000 0.000000 0.375000 1\n Mo Mo12 1 0.333333 0.333333 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47717245\n_cell_length_b 4.47717245\n_cell_length_c 21.99011705\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo12\n_cell_volume 381.738373028\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.666667 0.666667 0.077930 1\n Mo Mo2 1 0.000000 0.000000 0.012157 1\n Mo Mo3 1 0.333333 0.333333 0.164866 1\n Mo Mo4 1 0.666667 0.666667 0.207848 1\n Mo Mo5 1 0.000000 0.000000 0.124869 1\n Mo Mo6 1 0.333333 0.333333 0.045602 1\n Mo Mo7 1 0.666667 0.666667 0.333464 1\n Mo Mo8 1 0.000000 0.000000 0.250485 1\n Mo Mo9 1 0.333333 0.333333 0.412732 1\n Mo Mo10 1 0.666667 0.666667 0.446176 1\n Mo Mo11 1 0.000000 0.000000 0.380403 1\n Mo Mo12 1 0.333333 0.333333 0.293468 1\n", "surface_energy": 2.9621473291948672, "surface_energy_EV_PER_ANG2": 0.18488270288980307, "tasks": { "OUC": 112, "slab": 123 } } ], "weighted_surface_energy": 2.924301972231416, "weighted_surface_energy_EV_PER_ANG2": 0.18252058139156752 }, { "e_above_hull": 0, "material_id": "mp-10172", "polymorph": 0, "pretty_formula": "Na", "shape_factor": 5.077719978796615, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.04906735404486323, "surfaces": [ { "area_fraction": 0.0076546406605736824, "initial_structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.03110800\n_cell_length_b 6.46467700\n_cell_length_c 22.29994600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na12\n_cell_volume 869.456277923\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.750000 0.333336 0.000000 1\n Na Na2 1 0.750000 0.833336 0.083333 1\n Na Na3 1 0.250000 0.666664 0.000000 1\n Na Na4 1 0.250000 0.166664 0.083333 1\n Na Na5 1 0.750000 0.333336 0.166667 1\n Na Na6 1 0.750000 0.833336 0.250000 1\n Na Na7 1 0.250000 0.666664 0.166667 1\n Na Na8 1 0.250000 0.166664 0.250000 1\n Na Na9 1 0.750000 0.333336 0.333333 1\n Na Na10 1 0.750000 0.833336 0.416667 1\n Na Na11 1 0.250000 0.666664 0.333333 1\n Na Na12 1 0.250000 0.166664 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.03110800\n_cell_length_b 6.46467700\n_cell_length_c 22.29994600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na12\n_cell_volume 869.456277923\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.750000 0.310004 0.995930 1\n Na Na2 1 0.750000 0.815365 0.080516 1\n Na Na3 1 0.250000 0.689996 0.995930 1\n Na Na4 1 0.250000 0.184635 0.080516 1\n Na Na5 1 0.750000 0.317538 0.165268 1\n Na Na6 1 0.750000 0.817538 0.251399 1\n Na Na7 1 0.250000 0.682462 0.165268 1\n Na Na8 1 0.250000 0.182462 0.251399 1\n Na Na9 1 0.750000 0.315365 0.336150 1\n Na Na10 1 0.750000 0.810004 0.420737 1\n Na Na11 1 0.250000 0.684635 0.336150 1\n Na Na12 1 0.250000 0.189996 0.420737 1\n", "surface_energy": 0.2345703236400141, "surface_energy_EV_PER_ANG2": 0.014640728712197244, "tasks": { "OUC": 1434, "slab": 1435 } }, { "area_fraction": 0.006711584146639341, "initial_structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.02907200\n_cell_length_b 9.87316960\n_cell_length_c 22.33630600\n_cell_angle_alpha 79.13316619\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na18\n_cell_volume 1305.7498417\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.750000 0.555544 0.037038 1\n Na Na2 1 0.750000 0.222210 0.148149 1\n Na Na3 1 0.750000 0.888877 0.092594 1\n Na Na4 1 0.250000 0.777790 0.018517 1\n Na Na5 1 0.250000 0.444456 0.129629 1\n Na Na6 1 0.250000 0.111123 0.074073 1\n Na Na7 1 0.750000 0.555544 0.203705 1\n Na Na8 1 0.750000 0.222210 0.314816 1\n Na Na9 1 0.750000 0.888877 0.259260 1\n Na Na10 1 0.250000 0.777790 0.185184 1\n Na Na11 1 0.250000 0.444456 0.296295 1\n Na Na12 1 0.250000 0.111123 0.240740 1\n Na Na13 1 0.750000 0.555544 0.370371 1\n Na Na14 1 0.750000 0.222210 0.481483 1\n Na Na15 1 0.750000 0.888877 0.425927 1\n Na Na16 1 0.250000 0.777790 0.351851 1\n Na Na17 1 0.250000 0.444456 0.462962 1\n Na Na18 1 0.250000 0.111123 0.407406 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.02907200\n_cell_length_b 9.87316960\n_cell_length_c 22.33630600\n_cell_angle_alpha 79.13316619\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na18\n_cell_volume 1305.7498417\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.750000 0.536419 0.036436 1\n Na Na2 1 0.750000 0.214005 0.148993 1\n Na Na3 1 0.750000 0.888194 0.086175 1\n Na Na4 1 0.250000 0.775384 0.016799 1\n Na Na5 1 0.250000 0.450254 0.127815 1\n Na Na6 1 0.250000 0.129429 0.065557 1\n Na Na7 1 0.750000 0.550622 0.202217 1\n Na Na8 1 0.750000 0.207676 0.320674 1\n Na Na9 1 0.750000 0.882050 0.260308 1\n Na Na10 1 0.250000 0.792324 0.179326 1\n Na Na11 1 0.250000 0.449378 0.297783 1\n Na Na12 1 0.250000 0.117950 0.239692 1\n Na Na13 1 0.750000 0.549746 0.372185 1\n Na Na14 1 0.750000 0.224616 0.483201 1\n Na Na15 1 0.750000 0.870571 0.434443 1\n Na Na16 1 0.250000 0.785995 0.351007 1\n Na Na17 1 0.250000 0.463581 0.463564 1\n Na Na18 1 0.250000 0.111806 0.413825 1\n", "surface_energy": 0.2310661743410752, "surface_energy_EV_PER_ANG2": 0.014422016905619643, "tasks": { "OUC": 1437, "slab": 1438 } }, { "area_fraction": 0.030437836266626987, "initial_structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.85973837\n_cell_length_b 7.10179933\n_cell_length_c 36.19637530\n_cell_angle_alpha 87.57471972\n_cell_angle_beta 89.73067950\n_cell_angle_gamma 66.48565722\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na32\n_cell_volume 2321.78378936\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.520826 0.427087 0.338543 1\n Na Na2 1 0.520826 0.927087 0.088543 1\n Na Na3 1 0.145826 0.489587 0.369793 1\n Na Na4 1 0.145826 0.989587 0.119793 1\n Na Na5 1 0.895826 0.364587 0.307293 1\n Na Na6 1 0.895826 0.864587 0.057293 1\n Na Na7 1 0.770826 0.552087 0.401043 1\n Na Na8 1 0.770826 0.052087 0.151043 1\n Na Na9 1 0.395826 0.614587 0.432293 1\n Na Na10 1 0.395826 0.114587 0.182293 1\n Na Na11 1 0.020826 0.677087 0.463543 1\n Na Na12 1 0.020826 0.177087 0.213543 1\n Na Na13 1 0.645826 0.739587 0.494793 1\n Na Na14 1 0.645826 0.239587 0.244793 1\n Na Na15 1 0.270826 0.302087 0.276043 1\n Na Na16 1 0.270826 0.802087 0.026043 1\n Na Na17 1 0.854174 0.010413 0.380207 1\n Na Na18 1 0.854174 0.510413 0.130207 1\n Na Na19 1 0.479174 0.072913 0.411457 1\n Na Na20 1 0.479174 0.572913 0.161457 1\n Na Na21 1 0.229174 0.947913 0.348957 1\n Na Na22 1 0.229174 0.447913 0.098957 1\n Na Na23 1 0.104174 0.135413 0.442707 1\n Na Na24 1 0.104174 0.635413 0.192707 1\n Na Na25 1 0.729174 0.197913 0.473957 1\n Na Na26 1 0.729174 0.697913 0.223957 1\n Na Na27 1 0.354174 0.760413 0.255207 1\n Na Na28 1 0.354174 0.260413 0.005207 1\n Na Na29 1 0.979174 0.822913 0.286457 1\n Na Na30 1 0.979174 0.322913 0.036457 1\n Na Na31 1 0.604174 0.885413 0.317707 1\n Na Na32 1 0.604174 0.385413 0.067707 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.85973837\n_cell_length_b 7.10179933\n_cell_length_c 36.19637530\n_cell_angle_alpha 87.57471972\n_cell_angle_beta 89.73067950\n_cell_angle_gamma 66.48565722\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na32\n_cell_volume 2321.78378936\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.521401 0.424334 0.338593 1\n Na Na2 1 0.520691 0.925463 0.087546 1\n Na Na3 1 0.142318 0.486796 0.369976 1\n Na Na4 1 0.143019 0.990362 0.117233 1\n Na Na5 1 0.896190 0.361515 0.306795 1\n Na Na6 1 0.886164 0.868791 0.052312 1\n Na Na7 1 0.770067 0.547272 0.401849 1\n Na Na8 1 0.769906 0.053685 0.149286 1\n Na Na9 1 0.393174 0.603454 0.434144 1\n Na Na10 1 0.393699 0.114497 0.181252 1\n Na Na11 1 0.016994 0.671990 0.464736 1\n Na Na12 1 0.021157 0.175670 0.212838 1\n Na Na13 1 0.640189 0.747889 0.491692 1\n Na Na14 1 0.645522 0.238350 0.243831 1\n Na Na15 1 0.271729 0.299949 0.275593 1\n Na Na16 1 0.264537 0.800167 0.024306 1\n Na Na17 1 0.856981 0.009638 0.382767 1\n Na Na18 1 0.857682 0.513204 0.130024 1\n Na Na19 1 0.479309 0.074537 0.412454 1\n Na Na20 1 0.478599 0.575666 0.161407 1\n Na Na21 1 0.230094 0.946315 0.350714 1\n Na Na22 1 0.229933 0.452728 0.098151 1\n Na Na23 1 0.113836 0.131209 0.447688 1\n Na Na24 1 0.103810 0.638485 0.193205 1\n Na Na25 1 0.735463 0.199833 0.475694 1\n Na Na26 1 0.728271 0.700051 0.224407 1\n Na Na27 1 0.354478 0.761650 0.256169 1\n Na Na28 1 0.359811 0.252111 0.008308 1\n Na Na29 1 0.978843 0.824330 0.287162 1\n Na Na30 1 0.983006 0.328010 0.035264 1\n Na Na31 1 0.606301 0.885503 0.318748 1\n Na Na32 1 0.606826 0.396546 0.065856 1\n", "surface_energy": 0.23512807363405303, "surface_energy_EV_PER_ANG2": 0.014675540730295858, "tasks": { "OUC": 9, "slab": 78 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.44517900\n_cell_length_b 12.66631544\n_cell_length_c 22.29946600\n_cell_angle_alpha 98.43637745\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.26065812\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na24\n_cell_volume 1740.17256649\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.854212 0.625000 0.135417 1\n Na Na2 1 0.104212 0.125000 0.093750 1\n Na Na3 1 0.604212 0.125000 0.010417 1\n Na Na4 1 0.354212 0.625000 0.052083 1\n Na Na5 1 0.395788 0.875000 0.156250 1\n Na Na6 1 0.645788 0.375000 0.114583 1\n Na Na7 1 0.145788 0.375000 0.031250 1\n Na Na8 1 0.895788 0.875000 0.072917 1\n Na Na9 1 0.854212 0.625000 0.302083 1\n Na Na10 1 0.104212 0.125000 0.260417 1\n Na Na11 1 0.604212 0.125000 0.177083 1\n Na Na12 1 0.354212 0.625000 0.218750 1\n Na Na13 1 0.395788 0.875000 0.322917 1\n Na Na14 1 0.645788 0.375000 0.281250 1\n Na Na15 1 0.145788 0.375000 0.197917 1\n Na Na16 1 0.895788 0.875000 0.239583 1\n Na Na17 1 0.854212 0.625000 0.468750 1\n Na Na18 1 0.104212 0.125000 0.427083 1\n Na Na19 1 0.604212 0.125000 0.343750 1\n Na Na20 1 0.354212 0.625000 0.385417 1\n Na Na21 1 0.395788 0.875000 0.489583 1\n Na Na22 1 0.645788 0.375000 0.447917 1\n Na Na23 1 0.145788 0.375000 0.364583 1\n Na Na24 1 0.895788 0.875000 0.406250 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.44517900\n_cell_length_b 12.66631544\n_cell_length_c 22.29946600\n_cell_angle_alpha 98.43637745\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.26065812\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na24\n_cell_volume 1740.17256649\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.876508 0.624589 0.134422 1\n Na Na2 1 0.119483 0.117218 0.088902 1\n Na Na3 1 0.610471 0.143542 0.012484 1\n Na Na4 1 0.386720 0.621465 0.049691 1\n Na Na5 1 0.379619 0.872962 0.154562 1\n Na Na6 1 0.626522 0.378071 0.115062 1\n Na Na7 1 0.109161 0.377858 0.028992 1\n Na Na8 1 0.869409 0.871176 0.068534 1\n Na Na9 1 0.867834 0.627358 0.303748 1\n Na Na10 1 0.116908 0.124112 0.260503 1\n Na Na11 1 0.616166 0.122818 0.175416 1\n Na Na12 1 0.369283 0.626077 0.218843 1\n Na Na13 1 0.383834 0.877182 0.324584 1\n Na Na14 1 0.630717 0.373923 0.281157 1\n Na Na15 1 0.132166 0.372642 0.196252 1\n Na Na16 1 0.883092 0.875888 0.239497 1\n Na Na17 1 0.890839 0.622142 0.471008 1\n Na Na18 1 0.130591 0.128824 0.431466 1\n Na Na19 1 0.620381 0.127038 0.345438 1\n Na Na20 1 0.373478 0.621929 0.384938 1\n Na Na21 1 0.389529 0.856458 0.487516 1\n Na Na22 1 0.613280 0.378535 0.450309 1\n Na Na23 1 0.123492 0.375411 0.365578 1\n Na Na24 1 0.880517 0.882782 0.411098 1\n", "surface_energy": 0.2420168418327704, "surface_energy_EV_PER_ANG2": 0.015105503842396147, "tasks": { "OUC": 1432, "slab": 1433 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.09953211\n_cell_length_b 8.90400949\n_cell_length_c 21.51631814\n_cell_angle_alpha 85.08286737\n_cell_angle_beta 86.56652050\n_cell_angle_gamma 74.94339706\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na18\n_cell_volume 1307.61020144\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.032402 0.805560 0.912037 1\n Na Na2 1 0.421292 0.472226 0.856481 1\n Na Na3 1 0.643514 0.138893 0.967592 1\n Na Na4 1 0.523153 0.861107 0.865741 1\n Na Na5 1 0.745375 0.527774 0.976852 1\n Na Na6 1 0.134264 0.194440 0.921297 1\n Na Na7 1 0.199069 0.805560 0.745370 1\n Na Na8 1 0.587958 0.472226 0.689814 1\n Na Na9 1 0.810180 0.138893 0.800926 1\n Na Na10 1 0.689820 0.861107 0.699074 1\n Na Na11 1 0.912042 0.527774 0.810186 1\n Na Na12 1 0.300931 0.194440 0.754630 1\n Na Na13 1 0.365736 0.805560 0.578703 1\n Na Na14 1 0.754625 0.472226 0.523148 1\n Na Na15 1 0.976847 0.138893 0.634259 1\n Na Na16 1 0.856486 0.861107 0.532408 1\n Na Na17 1 0.078708 0.527774 0.643519 1\n Na Na18 1 0.467598 0.194440 0.587963 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.09953211\n_cell_length_b 8.90400949\n_cell_length_c 21.51631814\n_cell_angle_alpha 85.08286737\n_cell_angle_beta 86.56652050\n_cell_angle_gamma 74.94339706\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na18\n_cell_volume 1307.61020144\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.053473 0.791908 0.918638 1\n Na Na2 1 0.419901 0.461759 0.856459 1\n Na Na3 1 0.644888 0.127660 0.967980 1\n Na Na4 1 0.519812 0.870485 0.864027 1\n Na Na5 1 0.715881 0.539451 0.970851 1\n Na Na6 1 0.126212 0.203626 0.924535 1\n Na Na7 1 0.201886 0.800737 0.746804 1\n Na Na8 1 0.594266 0.464752 0.690505 1\n Na Na9 1 0.820440 0.131022 0.804939 1\n Na Na10 1 0.679560 0.868978 0.695061 1\n Na Na11 1 0.905734 0.535248 0.809495 1\n Na Na12 1 0.298114 0.199263 0.753196 1\n Na Na13 1 0.373788 0.796374 0.575465 1\n Na Na14 1 0.784119 0.460549 0.529149 1\n Na Na15 1 0.980188 0.129515 0.635973 1\n Na Na16 1 0.855112 0.872340 0.532020 1\n Na Na17 1 0.080099 0.538241 0.643541 1\n Na Na18 1 0.446527 0.208092 0.581362 1\n", "surface_energy": 0.23856641863602956, "surface_energy_EV_PER_ANG2": 0.014890145355517472, "tasks": { "OUC": 1436, "slab": 47 } }, { "area_fraction": 0.1598712086069939, "initial_structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73634329\n_cell_length_b 3.73634329\n_cell_length_c 24.12239200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99998741\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na4\n_cell_volume 291.638328677\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.333333 0.666667 0.062500 1\n Na Na2 1 0.666667 0.333333 0.187500 1\n Na Na3 1 0.333333 0.666667 0.312500 1\n Na Na4 1 0.666667 0.333333 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73634329\n_cell_length_b 3.73634329\n_cell_length_c 24.12239200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99998741\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na4\n_cell_volume 291.638328677\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.333333 0.666667 0.062515 1\n Na Na2 1 0.666667 0.333333 0.187411 1\n Na Na3 1 0.333333 0.666667 0.312589 1\n Na Na4 1 0.666667 0.333333 0.437485 1\n", "surface_energy": 0.20825935314080374, "surface_energy_EV_PER_ANG2": 0.012998527025061692, "tasks": { "OUC": 17, "slab": 44 } }, { "area_fraction": 0.36019338362981135, "initial_structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.71098450\n_cell_length_b 7.11014023\n_cell_length_c 25.80476063\n_cell_angle_alpha 116.97882745\n_cell_angle_beta 90.00000113\n_cell_angle_gamma 74.87271333\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na8\n_cell_volume 580.179148682\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.375000 0.250000 0.072909 1\n Na Na2 1 0.875000 0.250000 0.197909 1\n Na Na3 1 0.625000 0.750000 0.177091 1\n Na Na4 1 0.125000 0.750000 0.052091 1\n Na Na5 1 0.375000 0.250000 0.322909 1\n Na Na6 1 0.875000 0.250000 0.447909 1\n Na Na7 1 0.625000 0.750000 0.427091 1\n Na Na8 1 0.125000 0.750000 0.302091 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.71098450\n_cell_length_b 7.11014023\n_cell_length_c 25.80476063\n_cell_angle_alpha 116.97882745\n_cell_angle_beta 90.00000113\n_cell_angle_gamma 74.87271333\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na8\n_cell_volume 580.179148682\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.375037 0.249925 0.071960 1\n Na Na2 1 0.875569 0.248861 0.196508 1\n Na Na3 1 0.625817 0.748366 0.176923 1\n Na Na4 1 0.125303 0.749394 0.052989 1\n Na Na5 1 0.374183 0.251634 0.323077 1\n Na Na6 1 0.874697 0.250606 0.447011 1\n Na Na7 1 0.624963 0.750075 0.428040 1\n Na Na8 1 0.124431 0.751139 0.303492 1\n", "surface_energy": 0.218004643026815, "surface_energy_EV_PER_ANG2": 0.013606780205723083, "tasks": { "OUC": 16, "slab": 45 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.46030900\n_cell_length_b 7.09182926\n_cell_length_c 22.34668600\n_cell_angle_alpha 105.22363643\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.90446237\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na12\n_cell_volume 870.905327908\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.041680 0.250000 0.104167 1\n Na Na2 1 0.541680 0.250000 0.020833 1\n Na Na3 1 0.458320 0.750000 0.145833 1\n Na Na4 1 0.958320 0.750000 0.062500 1\n Na Na5 1 0.041680 0.250000 0.270833 1\n Na Na6 1 0.541680 0.250000 0.187500 1\n Na Na7 1 0.458320 0.750000 0.312500 1\n Na Na8 1 0.958320 0.750000 0.229167 1\n Na Na9 1 0.041680 0.250000 0.437500 1\n Na Na10 1 0.541680 0.250000 0.354167 1\n Na Na11 1 0.458320 0.750000 0.479167 1\n Na Na12 1 0.958320 0.750000 0.395833 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.46030900\n_cell_length_b 7.09182926\n_cell_length_c 22.34668600\n_cell_angle_alpha 105.22363643\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.90446237\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na12\n_cell_volume 870.905327908\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.062576 0.231026 0.101725 1\n Na Na2 1 0.542820 0.278606 0.028243 1\n Na Na3 1 0.445651 0.755711 0.148773 1\n Na Na4 1 0.928072 0.746024 0.062900 1\n Na Na5 1 0.045225 0.256802 0.272677 1\n Na Na6 1 0.553838 0.248685 0.187336 1\n Na Na7 1 0.446162 0.751315 0.312664 1\n Na Na8 1 0.954775 0.743198 0.227323 1\n Na Na9 1 0.071928 0.253976 0.437100 1\n Na Na10 1 0.554349 0.244289 0.351227 1\n Na Na11 1 0.457180 0.721394 0.471757 1\n Na Na12 1 0.937424 0.768974 0.398275 1\n", "surface_energy": 0.24602955003927035, "surface_energy_EV_PER_ANG2": 0.015355957400804214, "tasks": { "OUC": 1430, "slab": 1431 } }, { "area_fraction": 0.2904433811963983, "initial_structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73637107\n_cell_length_b 6.03064000\n_cell_length_c 29.89096982\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99998717\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na8\n_cell_volume 583.289419955\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.666667 0.250000 0.041667 1\n Na Na2 1 0.333333 0.750000 0.083333 1\n Na Na3 1 0.666667 0.250000 0.166667 1\n Na Na4 1 0.333333 0.750000 0.208333 1\n Na Na5 1 0.666667 0.250000 0.291667 1\n Na Na6 1 0.333333 0.750000 0.333333 1\n Na Na7 1 0.666667 0.250000 0.416667 1\n Na Na8 1 0.333333 0.750000 0.458333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73637107\n_cell_length_b 6.03064000\n_cell_length_c 29.89096982\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99998717\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na8\n_cell_volume 583.289419955\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.669666 0.250000 0.042417 1\n Na Na2 1 0.330758 0.750000 0.082689 1\n Na Na3 1 0.658797 0.250000 0.164699 1\n Na Na4 1 0.333097 0.750000 0.208274 1\n Na Na5 1 0.666903 0.250000 0.291726 1\n Na Na6 1 0.341203 0.750000 0.335301 1\n Na Na7 1 0.669242 0.250000 0.417311 1\n Na Na8 1 0.330334 0.750000 0.457583 1\n", "surface_energy": 0.2061709186013854, "surface_energy_EV_PER_ANG2": 0.012868177187749234, "tasks": { "OUC": 1439, "slab": 1440 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72117295\n_cell_length_b 12.65143963\n_cell_length_c 25.79316513\n_cell_angle_alpha 104.76435281\n_cell_angle_beta 89.99999175\n_cell_angle_gamma 81.54311419\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na16\n_cell_volume 1160.54287542\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.437500 0.125000 0.057280 1\n Na Na2 1 0.187500 0.625000 0.119780 1\n Na Na3 1 0.937500 0.125000 0.182280 1\n Na Na4 1 0.687500 0.625000 0.244780 1\n Na Na5 1 0.812500 0.375000 0.130220 1\n Na Na6 1 0.562500 0.875000 0.192720 1\n Na Na7 1 0.312500 0.375000 0.005220 1\n Na Na8 1 0.062500 0.875000 0.067720 1\n Na Na9 1 0.437500 0.125000 0.307280 1\n Na Na10 1 0.187500 0.625000 0.369780 1\n Na Na11 1 0.937500 0.125000 0.432280 1\n Na Na12 1 0.687500 0.625000 0.494780 1\n Na Na13 1 0.812500 0.375000 0.380220 1\n Na Na14 1 0.562500 0.875000 0.442720 1\n Na Na15 1 0.312500 0.375000 0.255220 1\n Na Na16 1 0.062500 0.875000 0.317720 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72117295\n_cell_length_b 12.65143963\n_cell_length_c 25.79316513\n_cell_angle_alpha 104.76435281\n_cell_angle_beta 89.99999175\n_cell_angle_gamma 81.54311419\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na16\n_cell_volume 1160.54287542\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.438042 0.123915 0.053552 1\n Na Na2 1 0.187311 0.625378 0.115847 1\n Na Na3 1 0.937939 0.124123 0.179700 1\n Na Na4 1 0.687760 0.624480 0.242976 1\n Na Na5 1 0.812314 0.375372 0.131525 1\n Na Na6 1 0.563220 0.873560 0.193595 1\n Na Na7 1 0.310011 0.379978 0.011179 1\n Na Na8 1 0.063783 0.872434 0.067852 1\n Na Na9 1 0.436780 0.126440 0.306405 1\n Na Na10 1 0.187686 0.624628 0.368475 1\n Na Na11 1 0.936217 0.127566 0.432148 1\n Na Na12 1 0.689989 0.620022 0.488821 1\n Na Na13 1 0.812689 0.374622 0.384153 1\n Na Na14 1 0.561958 0.876085 0.446448 1\n Na Na15 1 0.312240 0.375520 0.257024 1\n Na Na16 1 0.062061 0.875877 0.320300 1\n", "surface_energy": 0.24153709855366892, "surface_energy_EV_PER_ANG2": 0.015075560620713921, "tasks": { "OUC": 15, "slab": 46 } }, { "area_fraction": 0.06929334481683103, "initial_structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73159966\n_cell_length_b 9.58162284\n_cell_length_c 35.30046470\n_cell_angle_alpha 93.45425753\n_cell_angle_beta 89.99999793\n_cell_angle_gamma 67.07948868\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na16\n_cell_volume 1160.01777066\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.208336 0.791664 0.114584 1\n Na Na2 1 0.458336 0.041664 0.052084 1\n Na Na3 1 0.958336 0.541664 0.177084 1\n Na Na4 1 0.708336 0.291664 0.239584 1\n Na Na5 1 0.541664 0.958336 0.197916 1\n Na Na6 1 0.791664 0.208336 0.135416 1\n Na Na7 1 0.291664 0.708336 0.010416 1\n Na Na8 1 0.041664 0.458336 0.072916 1\n Na Na9 1 0.208336 0.791664 0.364584 1\n Na Na10 1 0.458336 0.041664 0.302084 1\n Na Na11 1 0.958336 0.541664 0.427084 1\n Na Na12 1 0.708336 0.291664 0.489584 1\n Na Na13 1 0.541664 0.958336 0.447916 1\n Na Na14 1 0.791664 0.208336 0.385416 1\n Na Na15 1 0.291664 0.708336 0.260416 1\n Na Na16 1 0.041664 0.458336 0.322916 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73159966\n_cell_length_b 9.58162284\n_cell_length_c 35.30046470\n_cell_angle_alpha 93.45425753\n_cell_angle_beta 89.99999793\n_cell_angle_gamma 67.07948868\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na16\n_cell_volume 1160.01777066\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.208186 0.791814 0.111262 1\n Na Na2 1 0.455371 0.044629 0.047070 1\n Na Na3 1 0.958781 0.541219 0.174828 1\n Na Na4 1 0.706926 0.293074 0.238984 1\n Na Na5 1 0.544491 0.955509 0.196981 1\n Na Na6 1 0.796873 0.203127 0.133142 1\n Na Na7 1 0.295269 0.704731 0.010067 1\n Na Na8 1 0.047632 0.452368 0.070339 1\n Na Na9 1 0.203127 0.796873 0.366858 1\n Na Na10 1 0.455509 0.044491 0.303019 1\n Na Na11 1 0.952368 0.547632 0.429661 1\n Na Na12 1 0.704731 0.295269 0.489933 1\n Na Na13 1 0.544629 0.955371 0.452930 1\n Na Na14 1 0.791814 0.208186 0.388738 1\n Na Na15 1 0.293074 0.706926 0.261016 1\n Na Na16 1 0.041219 0.458781 0.325172 1\n", "surface_energy": 0.2378277895150744, "surface_energy_EV_PER_ANG2": 0.014844043749777143, "tasks": { "OUC": 20, "slab": 51 } }, { "area_fraction": 0.0753946206761255, "initial_structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.42239815\n_cell_length_b 7.16475365\n_cell_length_c 38.14717807\n_cell_angle_alpha 82.59731072\n_cell_angle_beta 90.00000202\n_cell_angle_gamma 89.99999817\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na24\n_cell_volume 1740.70806409\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.333290 0.166667 0.145833 1\n Na Na2 1 0.833290 0.000000 0.187500 1\n Na Na3 1 0.333290 0.500000 0.062500 1\n Na Na4 1 0.333290 0.833333 0.229167 1\n Na Na5 1 0.833290 0.333333 0.104167 1\n Na Na6 1 0.833290 0.666667 0.020833 1\n Na Na7 1 0.166710 0.000000 0.062500 1\n Na Na8 1 0.666710 0.833333 0.104167 1\n Na Na9 1 0.166710 0.333333 0.229167 1\n Na Na10 1 0.166710 0.666667 0.145833 1\n Na Na11 1 0.666710 0.166667 0.020833 1\n Na Na12 1 0.666710 0.500000 0.187500 1\n Na Na13 1 0.333290 0.166667 0.395833 1\n Na Na14 1 0.833290 0.000000 0.437500 1\n Na Na15 1 0.333290 0.500000 0.312500 1\n Na Na16 1 0.333290 0.833333 0.479167 1\n Na Na17 1 0.833290 0.333333 0.354167 1\n Na Na18 1 0.833290 0.666667 0.270833 1\n Na Na19 1 0.166710 0.000000 0.312500 1\n Na Na20 1 0.666710 0.833333 0.354167 1\n Na Na21 1 0.166710 0.333333 0.479167 1\n Na Na22 1 0.166710 0.666667 0.395833 1\n Na Na23 1 0.666710 0.166667 0.270833 1\n Na Na24 1 0.666710 0.500000 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.42239815\n_cell_length_b 7.16475365\n_cell_length_c 38.14717807\n_cell_angle_alpha 82.59731072\n_cell_angle_beta 90.00000202\n_cell_angle_gamma 89.99999817\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na24\n_cell_volume 1740.70806409\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.331347 0.166610 0.145214 1\n Na Na2 1 0.832458 0.000356 0.187342 1\n Na Na3 1 0.329890 0.501891 0.060647 1\n Na Na4 1 0.332238 0.833276 0.229460 1\n Na Na5 1 0.831073 0.333950 0.103878 1\n Na Na6 1 0.831261 0.663393 0.022008 1\n Na Na7 1 0.170110 0.001891 0.060647 1\n Na Na8 1 0.668927 0.833950 0.103878 1\n Na Na9 1 0.167762 0.333276 0.229460 1\n Na Na10 1 0.168653 0.666610 0.145214 1\n Na Na11 1 0.668739 0.163393 0.022008 1\n Na Na12 1 0.667542 0.500356 0.187342 1\n Na Na13 1 0.331073 0.166050 0.396122 1\n Na Na14 1 0.829890 0.998109 0.439353 1\n Na Na15 1 0.332458 0.499644 0.312658 1\n Na Na16 1 0.331261 0.836607 0.477992 1\n Na Na17 1 0.831347 0.333390 0.354786 1\n Na Na18 1 0.832238 0.666724 0.270540 1\n Na Na19 1 0.167542 0.999644 0.312658 1\n Na Na20 1 0.668653 0.833390 0.354786 1\n Na Na21 1 0.168739 0.336607 0.477992 1\n Na Na22 1 0.168927 0.666050 0.396122 1\n Na Na23 1 0.667762 0.166724 0.270540 1\n Na Na24 1 0.670110 0.498109 0.439353 1\n", "surface_energy": 0.23436128119968175, "surface_energy_EV_PER_ANG2": 0.014627681308711804, "tasks": { "OUC": 19, "slab": 50 } } ], "weighted_surface_energy": 0.21635210755182768, "weighted_surface_energy_EV_PER_ANG2": 0.013503637049329177 }, { "e_above_hull": 0, "material_id": "mp-153", "polymorph": 0, "pretty_formula": "Mg", "shape_factor": 5.213656768180947, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.056164147325076574, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18766800\n_cell_length_b 5.56229900\n_cell_length_c 25.30580400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg16\n_cell_volume 730.208097889\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.750000 0.333632 0.000000 1\n Mg Mg2 1 0.750000 0.833632 0.062500 1\n Mg Mg3 1 0.250000 0.666368 0.000000 1\n Mg Mg4 1 0.250000 0.166368 0.062500 1\n Mg Mg5 1 0.750000 0.333632 0.125000 1\n Mg Mg6 1 0.750000 0.833632 0.187500 1\n Mg Mg7 1 0.250000 0.666368 0.125000 1\n Mg Mg8 1 0.250000 0.166368 0.187500 1\n Mg Mg9 1 0.750000 0.333632 0.250000 1\n Mg Mg10 1 0.750000 0.833632 0.312500 1\n Mg Mg11 1 0.250000 0.666368 0.250000 1\n Mg Mg12 1 0.250000 0.166368 0.312500 1\n Mg Mg13 1 0.750000 0.333632 0.375000 1\n Mg Mg14 1 0.750000 0.833632 0.437500 1\n Mg Mg15 1 0.250000 0.666368 0.375000 1\n Mg Mg16 1 0.250000 0.166368 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18766800\n_cell_length_b 5.56229900\n_cell_length_c 25.30580400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg16\n_cell_volume 730.208097889\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.750000 0.342255 0.001302 1\n Mg Mg2 1 0.750000 0.839671 0.059111 1\n Mg Mg3 1 0.250000 0.657745 0.001302 1\n Mg Mg4 1 0.250000 0.160329 0.059111 1\n Mg Mg5 1 0.750000 0.336924 0.124708 1\n Mg Mg6 1 0.750000 0.836783 0.187195 1\n Mg Mg7 1 0.250000 0.663076 0.124708 1\n Mg Mg8 1 0.250000 0.163217 0.187195 1\n Mg Mg9 1 0.750000 0.336783 0.250305 1\n Mg Mg10 1 0.750000 0.836924 0.312792 1\n Mg Mg11 1 0.250000 0.663217 0.250305 1\n Mg Mg12 1 0.250000 0.163076 0.312792 1\n Mg Mg13 1 0.750000 0.339671 0.378389 1\n Mg Mg14 1 0.750000 0.842255 0.436198 1\n Mg Mg15 1 0.250000 0.660329 0.378389 1\n Mg Mg16 1 0.250000 0.157745 0.436198 1\n", "surface_energy": 0.7155157811571007, "surface_energy_EV_PER_ANG2": 0.044658984472791236, "tasks": { "OUC": 77, "slab": 143 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18563100\n_cell_length_b 8.46628310\n_cell_length_c 25.39216000\n_cell_angle_alpha 79.19595757\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg24\n_cell_volume 1095.03172961\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.750000 0.555613 0.027774 1\n Mg Mg2 1 0.750000 0.222279 0.111108 1\n Mg Mg3 1 0.750000 0.888946 0.069441 1\n Mg Mg4 1 0.250000 0.777721 0.013892 1\n Mg Mg5 1 0.250000 0.444387 0.097226 1\n Mg Mg6 1 0.250000 0.111054 0.055559 1\n Mg Mg7 1 0.750000 0.555613 0.152774 1\n Mg Mg8 1 0.750000 0.222279 0.236108 1\n Mg Mg9 1 0.750000 0.888946 0.194441 1\n Mg Mg10 1 0.250000 0.777721 0.138892 1\n Mg Mg11 1 0.250000 0.444387 0.222226 1\n Mg Mg12 1 0.250000 0.111054 0.180559 1\n Mg Mg13 1 0.750000 0.555613 0.277774 1\n Mg Mg14 1 0.750000 0.222279 0.361108 1\n Mg Mg15 1 0.750000 0.888946 0.319441 1\n Mg Mg16 1 0.250000 0.777721 0.263892 1\n Mg Mg17 1 0.250000 0.444387 0.347226 1\n Mg Mg18 1 0.250000 0.111054 0.305559 1\n Mg Mg19 1 0.750000 0.555613 0.402774 1\n Mg Mg20 1 0.750000 0.222279 0.486108 1\n Mg Mg21 1 0.750000 0.888946 0.444441 1\n Mg Mg22 1 0.250000 0.777721 0.388892 1\n Mg Mg23 1 0.250000 0.444387 0.472226 1\n Mg Mg24 1 0.250000 0.111054 0.430559 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18563100\n_cell_length_b 8.46628310\n_cell_length_c 25.39216000\n_cell_angle_alpha 79.19595757\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg24\n_cell_volume 1095.03172961\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.750000 0.559582 0.029528 1\n Mg Mg2 1 0.750000 0.221595 0.107331 1\n Mg Mg3 1 0.750000 0.892409 0.066123 1\n Mg Mg4 1 0.250000 0.766776 0.018069 1\n Mg Mg5 1 0.250000 0.436910 0.095482 1\n Mg Mg6 1 0.250000 0.104168 0.056949 1\n Mg Mg7 1 0.750000 0.553375 0.152278 1\n Mg Mg8 1 0.750000 0.224646 0.234646 1\n Mg Mg9 1 0.750000 0.890945 0.193126 1\n Mg Mg10 1 0.250000 0.769186 0.140732 1\n Mg Mg11 1 0.250000 0.440064 0.223484 1\n Mg Mg12 1 0.250000 0.108952 0.181092 1\n Mg Mg13 1 0.750000 0.559936 0.276516 1\n Mg Mg14 1 0.750000 0.230814 0.359268 1\n Mg Mg15 1 0.750000 0.891048 0.318908 1\n Mg Mg16 1 0.250000 0.775354 0.265354 1\n Mg Mg17 1 0.250000 0.446625 0.347722 1\n Mg Mg18 1 0.250000 0.109055 0.306874 1\n Mg Mg19 1 0.750000 0.563090 0.404518 1\n Mg Mg20 1 0.750000 0.233224 0.481931 1\n Mg Mg21 1 0.750000 0.895832 0.443051 1\n Mg Mg22 1 0.250000 0.778405 0.392669 1\n Mg Mg23 1 0.250000 0.440418 0.470472 1\n Mg Mg24 1 0.250000 0.107591 0.433877 1\n", "surface_energy": 0.6992567548087322, "surface_energy_EV_PER_ANG2": 0.04364417582096771, "tasks": { "OUC": 71, "slab": 84 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.43280677\n_cell_length_b 6.08967186\n_cell_length_c 30.98593487\n_cell_angle_alpha 87.77286797\n_cell_angle_beta 90.05155466\n_cell_angle_gamma 66.62368444\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg32\n_cell_volume 1459.27770183\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.520878 0.427061 0.338531 1\n Mg Mg2 1 0.520878 0.927061 0.088531 1\n Mg Mg3 1 0.145878 0.489561 0.369781 1\n Mg Mg4 1 0.145878 0.989561 0.119781 1\n Mg Mg5 1 0.895878 0.364561 0.307281 1\n Mg Mg6 1 0.895878 0.864561 0.057281 1\n Mg Mg7 1 0.770878 0.552061 0.401031 1\n Mg Mg8 1 0.770878 0.052061 0.151031 1\n Mg Mg9 1 0.395878 0.614561 0.432281 1\n Mg Mg10 1 0.395878 0.114561 0.182281 1\n Mg Mg11 1 0.020878 0.677061 0.463531 1\n Mg Mg12 1 0.020878 0.177061 0.213531 1\n Mg Mg13 1 0.645878 0.739561 0.494781 1\n Mg Mg14 1 0.645878 0.239561 0.244781 1\n Mg Mg15 1 0.270878 0.302061 0.276031 1\n Mg Mg16 1 0.270878 0.802061 0.026031 1\n Mg Mg17 1 0.854122 0.010439 0.380219 1\n Mg Mg18 1 0.854122 0.510439 0.130219 1\n Mg Mg19 1 0.479122 0.072939 0.411469 1\n Mg Mg20 1 0.479122 0.572939 0.161469 1\n Mg Mg21 1 0.229122 0.947939 0.348969 1\n Mg Mg22 1 0.229122 0.447939 0.098969 1\n Mg Mg23 1 0.104122 0.135439 0.442719 1\n Mg Mg24 1 0.104122 0.635439 0.192719 1\n Mg Mg25 1 0.729122 0.197939 0.473969 1\n Mg Mg26 1 0.729122 0.697939 0.223969 1\n Mg Mg27 1 0.354122 0.760439 0.255219 1\n Mg Mg28 1 0.354122 0.260439 0.005219 1\n Mg Mg29 1 0.979122 0.822939 0.286469 1\n Mg Mg30 1 0.979122 0.322939 0.036469 1\n Mg Mg31 1 0.604122 0.885439 0.317719 1\n Mg Mg32 1 0.604122 0.385439 0.067719 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.43280677\n_cell_length_b 6.08967186\n_cell_length_c 30.98593487\n_cell_angle_alpha 87.77286797\n_cell_angle_beta 90.05155466\n_cell_angle_gamma 66.62368444\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg32\n_cell_volume 1459.27770183\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.519078 0.426605 0.340020 1\n Mg Mg2 1 0.523895 0.923899 0.086177 1\n Mg Mg3 1 0.146381 0.490040 0.371579 1\n Mg Mg4 1 0.147200 0.990185 0.118825 1\n Mg Mg5 1 0.894217 0.363693 0.307410 1\n Mg Mg6 1 0.893640 0.863422 0.053236 1\n Mg Mg7 1 0.773125 0.545968 0.400724 1\n Mg Mg8 1 0.772293 0.050469 0.149262 1\n Mg Mg9 1 0.395819 0.614544 0.436609 1\n Mg Mg10 1 0.398094 0.114200 0.182029 1\n Mg Mg11 1 0.022789 0.683219 0.465024 1\n Mg Mg12 1 0.020788 0.177103 0.212875 1\n Mg Mg13 1 0.659159 0.733902 0.492526 1\n Mg Mg14 1 0.645511 0.240933 0.244523 1\n Mg Mg15 1 0.270157 0.301674 0.276541 1\n Mg Mg16 1 0.268600 0.805085 0.023804 1\n Mg Mg17 1 0.852800 0.009815 0.381175 1\n Mg Mg18 1 0.853619 0.509960 0.128421 1\n Mg Mg19 1 0.476105 0.076101 0.413823 1\n Mg Mg20 1 0.480922 0.573395 0.159980 1\n Mg Mg21 1 0.227707 0.949531 0.350738 1\n Mg Mg22 1 0.226875 0.454032 0.099276 1\n Mg Mg23 1 0.106360 0.136578 0.446764 1\n Mg Mg24 1 0.105783 0.636307 0.192590 1\n Mg Mg25 1 0.731400 0.194915 0.476196 1\n Mg Mg26 1 0.729843 0.698326 0.223459 1\n Mg Mg27 1 0.354489 0.759067 0.255477 1\n Mg Mg28 1 0.340841 0.266098 0.007474 1\n Mg Mg29 1 0.979212 0.822897 0.287125 1\n Mg Mg30 1 0.977211 0.316781 0.034976 1\n Mg Mg31 1 0.601906 0.885800 0.317971 1\n Mg Mg32 1 0.604181 0.385456 0.063391 1\n", "surface_energy": 0.735101962604647, "surface_energy_EV_PER_ANG2": 0.04588145782164277, "tasks": { "OUC": 69, "slab": 90 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.51980494\n_cell_length_b 6.09776897\n_cell_length_c 32.76935751\n_cell_angle_alpha 82.62728757\n_cell_angle_beta 89.99999653\n_cell_angle_gamma 90.00000375\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg24\n_cell_volume 1093.84836235\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.333296 0.166667 0.145833 1\n Mg Mg2 1 0.833296 0.000000 0.187500 1\n Mg Mg3 1 0.333296 0.500000 0.062500 1\n Mg Mg4 1 0.333296 0.833333 0.229167 1\n Mg Mg5 1 0.833296 0.333333 0.104167 1\n Mg Mg6 1 0.833296 0.666667 0.020833 1\n Mg Mg7 1 0.166704 0.000000 0.062500 1\n Mg Mg8 1 0.666704 0.833333 0.104167 1\n Mg Mg9 1 0.166704 0.333333 0.229167 1\n Mg Mg10 1 0.166704 0.666667 0.145833 1\n Mg Mg11 1 0.666704 0.166667 0.020833 1\n Mg Mg12 1 0.666704 0.500000 0.187500 1\n Mg Mg13 1 0.333296 0.166667 0.395833 1\n Mg Mg14 1 0.833296 0.000000 0.437500 1\n Mg Mg15 1 0.333296 0.500000 0.312500 1\n Mg Mg16 1 0.333296 0.833333 0.479167 1\n Mg Mg17 1 0.833296 0.333333 0.354167 1\n Mg Mg18 1 0.833296 0.666667 0.270833 1\n Mg Mg19 1 0.166704 0.000000 0.312500 1\n Mg Mg20 1 0.666704 0.833333 0.354167 1\n Mg Mg21 1 0.166704 0.333333 0.479167 1\n Mg Mg22 1 0.166704 0.666667 0.395833 1\n Mg Mg23 1 0.666704 0.166667 0.270833 1\n Mg Mg24 1 0.666704 0.500000 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.51980494\n_cell_length_b 6.09776897\n_cell_length_c 32.76935751\n_cell_angle_alpha 82.62728757\n_cell_angle_beta 89.99999653\n_cell_angle_gamma 90.00000375\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg24\n_cell_volume 1093.84836235\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.332874 0.165764 0.143770 1\n Mg Mg2 1 0.832541 0.999677 0.186928 1\n Mg Mg3 1 0.325270 0.492951 0.057188 1\n Mg Mg4 1 0.331665 0.833927 0.228609 1\n Mg Mg5 1 0.834217 0.334050 0.102955 1\n Mg Mg6 1 0.817546 0.675959 0.019474 1\n Mg Mg7 1 0.174730 0.992951 0.057188 1\n Mg Mg8 1 0.665783 0.834050 0.102955 1\n Mg Mg9 1 0.168335 0.333927 0.228609 1\n Mg Mg10 1 0.167126 0.665764 0.143770 1\n Mg Mg11 1 0.682454 0.175959 0.019474 1\n Mg Mg12 1 0.667459 0.499677 0.186928 1\n Mg Mg13 1 0.334217 0.165950 0.397045 1\n Mg Mg14 1 0.825270 0.007049 0.442812 1\n Mg Mg15 1 0.332541 0.500323 0.313072 1\n Mg Mg16 1 0.317546 0.824041 0.480526 1\n Mg Mg17 1 0.832874 0.334236 0.356230 1\n Mg Mg18 1 0.831665 0.666073 0.271391 1\n Mg Mg19 1 0.167459 0.000323 0.313072 1\n Mg Mg20 1 0.667126 0.834236 0.356230 1\n Mg Mg21 1 0.182454 0.324041 0.480526 1\n Mg Mg22 1 0.165783 0.665950 0.397045 1\n Mg Mg23 1 0.668335 0.166073 0.271391 1\n Mg Mg24 1 0.674730 0.507049 0.442812 1\n", "surface_energy": 0.7373372618770724, "surface_energy_EV_PER_ANG2": 0.04602097423501642, "tasks": { "OUC": 73, "slab": 1295 } }, { "area_fraction": 0.3236252395284245, "initial_structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18909587\n_cell_length_b 5.17137600\n_cell_length_c 25.51276500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 59.99999864\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg8\n_cell_volume 364.386136249\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.333334 0.250000 0.041667 1\n Mg Mg2 1 0.666666 0.750000 0.083333 1\n Mg Mg3 1 0.333334 0.250000 0.166667 1\n Mg Mg4 1 0.666666 0.750000 0.208333 1\n Mg Mg5 1 0.333334 0.250000 0.291667 1\n Mg Mg6 1 0.666666 0.750000 0.333333 1\n Mg Mg7 1 0.333334 0.250000 0.416667 1\n Mg Mg8 1 0.666666 0.750000 0.458333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18909587\n_cell_length_b 5.17137600\n_cell_length_c 25.51276500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 59.99999864\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg8\n_cell_volume 364.386136249\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.316070 0.250000 0.045983 1\n Mg Mg2 1 0.686776 0.750000 0.078306 1\n Mg Mg3 1 0.318398 0.250000 0.170401 1\n Mg Mg4 1 0.681600 0.750000 0.204599 1\n Mg Mg5 1 0.318400 0.250000 0.295401 1\n Mg Mg6 1 0.681602 0.750000 0.329599 1\n Mg Mg7 1 0.313224 0.250000 0.421694 1\n Mg Mg8 1 0.683930 0.750000 0.454017 1\n", "surface_energy": 0.5967011684435449, "surface_energy_EV_PER_ANG2": 0.037243159295973285, "tasks": { "OUC": 22, "slab": 1294 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09317483\n_cell_length_b 7.57497550\n_cell_length_c 24.53647405\n_cell_angle_alpha 93.51584781\n_cell_angle_beta 91.23566558\n_cell_angle_gamma 104.29691150\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg24\n_cell_volume 1094.56772007\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.989644 0.805624 0.065976 1\n Mg Mg2 1 0.614643 0.472290 0.107643 1\n Mg Mg3 1 0.364644 0.138957 0.024310 1\n Mg Mg4 1 0.510356 0.861043 0.100690 1\n Mg Mg5 1 0.260357 0.527710 0.017357 1\n Mg Mg6 1 0.885356 0.194376 0.059024 1\n Mg Mg7 1 0.864644 0.805624 0.190976 1\n Mg Mg8 1 0.489643 0.472290 0.232643 1\n Mg Mg9 1 0.239644 0.138957 0.149310 1\n Mg Mg10 1 0.385356 0.861043 0.225690 1\n Mg Mg11 1 0.135357 0.527710 0.142357 1\n Mg Mg12 1 0.760356 0.194376 0.184024 1\n Mg Mg13 1 0.739644 0.805624 0.315976 1\n Mg Mg14 1 0.364643 0.472290 0.357643 1\n Mg Mg15 1 0.114644 0.138957 0.274310 1\n Mg Mg16 1 0.260356 0.861043 0.350690 1\n Mg Mg17 1 0.010357 0.527710 0.267357 1\n Mg Mg18 1 0.635356 0.194376 0.309024 1\n Mg Mg19 1 0.614644 0.805624 0.440976 1\n Mg Mg20 1 0.239643 0.472290 0.482643 1\n Mg Mg21 1 0.989644 0.138957 0.399310 1\n Mg Mg22 1 0.135356 0.861043 0.475690 1\n Mg Mg23 1 0.885357 0.527710 0.392357 1\n Mg Mg24 1 0.510356 0.194376 0.434024 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09317483\n_cell_length_b 7.57497550\n_cell_length_c 24.53647405\n_cell_angle_alpha 93.51584781\n_cell_angle_beta 91.23566558\n_cell_angle_gamma 104.29691150\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg24\n_cell_volume 1094.56772007\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.990138 0.804468 0.063654 1\n Mg Mg2 1 0.624896 0.474164 0.105607 1\n Mg Mg3 1 0.361189 0.143153 0.025697 1\n Mg Mg4 1 0.511884 0.860632 0.097309 1\n Mg Mg5 1 0.258344 0.521899 0.019910 1\n Mg Mg6 1 0.881217 0.191651 0.054437 1\n Mg Mg7 1 0.865146 0.807251 0.190801 1\n Mg Mg8 1 0.490522 0.473996 0.232815 1\n Mg Mg9 1 0.237602 0.140398 0.149540 1\n Mg Mg10 1 0.383923 0.859691 0.224973 1\n Mg Mg11 1 0.137074 0.527243 0.142459 1\n Mg Mg12 1 0.760042 0.193583 0.182874 1\n Mg Mg13 1 0.739958 0.806416 0.317126 1\n Mg Mg14 1 0.362926 0.472757 0.357541 1\n Mg Mg15 1 0.116077 0.140309 0.275027 1\n Mg Mg16 1 0.262398 0.859602 0.350460 1\n Mg Mg17 1 0.009478 0.526004 0.267185 1\n Mg Mg18 1 0.634854 0.192749 0.309199 1\n Mg Mg19 1 0.618783 0.808349 0.445563 1\n Mg Mg20 1 0.241656 0.478101 0.480090 1\n Mg Mg21 1 0.988116 0.139368 0.402691 1\n Mg Mg22 1 0.138811 0.856847 0.474303 1\n Mg Mg23 1 0.875104 0.525836 0.394393 1\n Mg Mg24 1 0.509862 0.195532 0.436346 1\n", "surface_energy": 0.7344565277962407, "surface_energy_EV_PER_ANG2": 0.04584117294764572, "tasks": { "OUC": 70, "slab": 83 } }, { "area_fraction": 0.22256443943146717, "initial_structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18910033\n_cell_length_b 3.18910033\n_cell_length_c 20.68557400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000691\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg4\n_cell_volume 182.194198486\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.333333 0.666667 0.062500 1\n Mg Mg2 1 0.666667 0.333333 0.187500 1\n Mg Mg3 1 0.333333 0.666667 0.312500 1\n Mg Mg4 1 0.666667 0.333333 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18910033\n_cell_length_b 3.18910033\n_cell_length_c 20.68557400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000691\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg4\n_cell_volume 182.194198486\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.333333 0.666667 0.057410 1\n Mg Mg2 1 0.666667 0.333333 0.185792 1\n Mg Mg3 1 0.333333 0.666667 0.314208 1\n Mg Mg4 1 0.666667 0.333333 0.442590 1\n", "surface_energy": 0.5448056260727895, "surface_energy_EV_PER_ANG2": 0.03400409416005871, "tasks": { "OUC": 24, "slab": 53 } }, { "area_fraction": 0.45381032104010843, "initial_structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18518464\n_cell_length_b 6.07995214\n_cell_length_c 33.17094672\n_cell_angle_alpha 117.04237582\n_cell_angle_beta 90.00001193\n_cell_angle_gamma 74.81469099\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg12\n_cell_volume 546.847131332\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.375000 0.250000 0.048627 1\n Mg Mg2 1 0.875000 0.250000 0.131960 1\n Mg Mg3 1 0.625000 0.750000 0.118040 1\n Mg Mg4 1 0.125000 0.750000 0.034707 1\n Mg Mg5 1 0.375000 0.250000 0.215293 1\n Mg Mg6 1 0.875000 0.250000 0.298627 1\n Mg Mg7 1 0.625000 0.750000 0.284707 1\n Mg Mg8 1 0.125000 0.750000 0.201373 1\n Mg Mg9 1 0.375000 0.250000 0.381960 1\n Mg Mg10 1 0.875000 0.250000 0.465293 1\n Mg Mg11 1 0.625000 0.750000 0.451373 1\n Mg Mg12 1 0.125000 0.750000 0.368040 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18518464\n_cell_length_b 6.07995214\n_cell_length_c 33.17094672\n_cell_angle_alpha 117.04237582\n_cell_angle_beta 90.00001193\n_cell_angle_gamma 74.81469099\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg12\n_cell_volume 546.847131332\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.380348 0.239304 0.045368 1\n Mg Mg2 1 0.876961 0.246077 0.130821 1\n Mg Mg3 1 0.628793 0.742414 0.115858 1\n Mg Mg4 1 0.126907 0.746186 0.032541 1\n Mg Mg5 1 0.375556 0.248887 0.214945 1\n Mg Mg6 1 0.874095 0.251809 0.299370 1\n Mg Mg7 1 0.624444 0.751113 0.285055 1\n Mg Mg8 1 0.125905 0.748191 0.200630 1\n Mg Mg9 1 0.371207 0.257586 0.384142 1\n Mg Mg10 1 0.873093 0.253814 0.467459 1\n Mg Mg11 1 0.619652 0.760696 0.454632 1\n Mg Mg12 1 0.123039 0.753923 0.369179 1\n", "surface_energy": 0.6318146976132476, "surface_energy_EV_PER_ANG2": 0.039434773506688156, "tasks": { "OUC": 23, "slab": 56 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52452100\n_cell_length_b 10.85953557\n_cell_length_c 25.46246200\n_cell_angle_alpha 98.42671622\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.26417342\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg32\n_cell_volume 1460.28506727\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.854138 0.625000 0.101562 1\n Mg Mg2 1 0.104138 0.125000 0.070312 1\n Mg Mg3 1 0.604138 0.125000 0.007812 1\n Mg Mg4 1 0.354138 0.625000 0.039062 1\n Mg Mg5 1 0.395862 0.875000 0.117187 1\n Mg Mg6 1 0.645862 0.375000 0.085938 1\n Mg Mg7 1 0.145862 0.375000 0.023437 1\n Mg Mg8 1 0.895862 0.875000 0.054688 1\n Mg Mg9 1 0.854138 0.625000 0.226562 1\n Mg Mg10 1 0.104138 0.125000 0.195312 1\n Mg Mg11 1 0.604138 0.125000 0.132812 1\n Mg Mg12 1 0.354138 0.625000 0.164062 1\n Mg Mg13 1 0.395862 0.875000 0.242188 1\n Mg Mg14 1 0.645862 0.375000 0.210938 1\n Mg Mg15 1 0.145862 0.375000 0.148438 1\n Mg Mg16 1 0.895862 0.875000 0.179688 1\n Mg Mg17 1 0.854138 0.625000 0.351562 1\n Mg Mg18 1 0.104138 0.125000 0.320312 1\n Mg Mg19 1 0.604138 0.125000 0.257812 1\n Mg Mg20 1 0.354138 0.625000 0.289062 1\n Mg Mg21 1 0.395862 0.875000 0.367188 1\n Mg Mg22 1 0.645862 0.375000 0.335938 1\n Mg Mg23 1 0.145862 0.375000 0.273438 1\n Mg Mg24 1 0.895862 0.875000 0.304688 1\n Mg Mg25 1 0.854138 0.625000 0.476562 1\n Mg Mg26 1 0.104138 0.125000 0.445312 1\n Mg Mg27 1 0.604138 0.125000 0.382812 1\n Mg Mg28 1 0.354138 0.625000 0.414062 1\n Mg Mg29 1 0.395862 0.875000 0.492188 1\n Mg Mg30 1 0.645862 0.375000 0.460938 1\n Mg Mg31 1 0.145862 0.375000 0.398438 1\n Mg Mg32 1 0.895862 0.875000 0.429688 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52452100\n_cell_length_b 10.85953557\n_cell_length_c 25.46246200\n_cell_angle_alpha 98.42671622\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.26417342\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg32\n_cell_volume 1460.28506727\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.848034 0.624827 0.098580 1\n Mg Mg2 1 0.100206 0.121639 0.066153 1\n Mg Mg3 1 0.595826 0.126457 0.011225 1\n Mg Mg4 1 0.342110 0.623947 0.040952 1\n Mg Mg5 1 0.396099 0.875315 0.112836 1\n Mg Mg6 1 0.651712 0.375635 0.084577 1\n Mg Mg7 1 0.154778 0.371990 0.025284 1\n Mg Mg8 1 0.892047 0.873972 0.051406 1\n Mg Mg9 1 0.851760 0.625269 0.226396 1\n Mg Mg10 1 0.101891 0.123881 0.194647 1\n Mg Mg11 1 0.601525 0.125223 0.133186 1\n Mg Mg12 1 0.352538 0.624700 0.163919 1\n Mg Mg13 1 0.396390 0.874963 0.241305 1\n Mg Mg14 1 0.649312 0.374496 0.211274 1\n Mg Mg15 1 0.149514 0.375047 0.148475 1\n Mg Mg16 1 0.895888 0.873886 0.177610 1\n Mg Mg17 1 0.850486 0.624953 0.351525 1\n Mg Mg18 1 0.104112 0.126114 0.322390 1\n Mg Mg19 1 0.603610 0.125037 0.258695 1\n Mg Mg20 1 0.350688 0.625504 0.288726 1\n Mg Mg21 1 0.398475 0.874777 0.366814 1\n Mg Mg22 1 0.647462 0.375300 0.336081 1\n Mg Mg23 1 0.148240 0.374731 0.273604 1\n Mg Mg24 1 0.898109 0.876119 0.305353 1\n Mg Mg25 1 0.845222 0.628010 0.474715 1\n Mg Mg26 1 0.107953 0.126028 0.448594 1\n Mg Mg27 1 0.603901 0.124685 0.387163 1\n Mg Mg28 1 0.348288 0.624365 0.415423 1\n Mg Mg29 1 0.404174 0.873543 0.488775 1\n Mg Mg30 1 0.657890 0.376053 0.459048 1\n Mg Mg31 1 0.151966 0.375173 0.401420 1\n Mg Mg32 1 0.899794 0.878361 0.433847 1\n", "surface_energy": 0.7508658324050818, "surface_energy_EV_PER_ANG2": 0.046865361231166795, "tasks": { "OUC": 76, "slab": 87 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18074341\n_cell_length_b 10.86238892\n_cell_length_c 22.07750459\n_cell_angle_alpha 104.71783422\n_cell_angle_beta 90.00001375\n_cell_angle_gamma 81.58100994\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg16\n_cell_volume 729.258189268\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.437500 0.125000 0.057289 1\n Mg Mg2 1 0.187500 0.625000 0.119789 1\n Mg Mg3 1 0.937500 0.125000 0.182289 1\n Mg Mg4 1 0.687500 0.625000 0.244789 1\n Mg Mg5 1 0.812500 0.375000 0.130211 1\n Mg Mg6 1 0.562500 0.875000 0.192711 1\n Mg Mg7 1 0.312500 0.375000 0.005211 1\n Mg Mg8 1 0.062500 0.875000 0.067711 1\n Mg Mg9 1 0.437500 0.125000 0.307289 1\n Mg Mg10 1 0.187500 0.625000 0.369789 1\n Mg Mg11 1 0.937500 0.125000 0.432289 1\n Mg Mg12 1 0.687500 0.625000 0.494789 1\n Mg Mg13 1 0.812500 0.375000 0.380211 1\n Mg Mg14 1 0.562500 0.875000 0.442711 1\n Mg Mg15 1 0.312500 0.375000 0.255211 1\n Mg Mg16 1 0.062500 0.875000 0.317711 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18074341\n_cell_length_b 10.86238892\n_cell_length_c 22.07750459\n_cell_angle_alpha 104.71783422\n_cell_angle_beta 90.00001375\n_cell_angle_gamma 81.58100994\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg16\n_cell_volume 729.258189268\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.439708 0.120583 0.055459 1\n Mg Mg2 1 0.188707 0.622586 0.114070 1\n Mg Mg3 1 0.937089 0.125821 0.183876 1\n Mg Mg4 1 0.687838 0.624324 0.242926 1\n Mg Mg5 1 0.813569 0.372861 0.129026 1\n Mg Mg6 1 0.563364 0.873271 0.189203 1\n Mg Mg7 1 0.315175 0.369650 0.003781 1\n Mg Mg8 1 0.062567 0.874866 0.064262 1\n Mg Mg9 1 0.436636 0.126729 0.310797 1\n Mg Mg10 1 0.186431 0.627139 0.370974 1\n Mg Mg11 1 0.937433 0.125134 0.435738 1\n Mg Mg12 1 0.684825 0.630350 0.496219 1\n Mg Mg13 1 0.811293 0.377414 0.385930 1\n Mg Mg14 1 0.560292 0.879417 0.444541 1\n Mg Mg15 1 0.312162 0.375676 0.257074 1\n Mg Mg16 1 0.062911 0.874179 0.316124 1\n", "surface_energy": 0.7743444902281883, "surface_energy_EV_PER_ANG2": 0.0483307838574413, "tasks": { "OUC": 72, "slab": 82 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16599243\n_cell_length_b 8.22806544\n_cell_length_c 30.37829506\n_cell_angle_alpha 93.32010801\n_cell_angle_beta 90.00000366\n_cell_angle_gamma 67.36993372\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg16\n_cell_volume 728.987505402\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.208306 0.791694 0.114576 1\n Mg Mg2 1 0.458306 0.041694 0.052076 1\n Mg Mg3 1 0.958306 0.541694 0.177076 1\n Mg Mg4 1 0.708306 0.291694 0.239576 1\n Mg Mg5 1 0.541694 0.958306 0.197924 1\n Mg Mg6 1 0.791694 0.208306 0.135424 1\n Mg Mg7 1 0.291694 0.708306 0.010424 1\n Mg Mg8 1 0.041694 0.458306 0.072924 1\n Mg Mg9 1 0.208306 0.791694 0.364576 1\n Mg Mg10 1 0.458306 0.041694 0.302076 1\n Mg Mg11 1 0.958306 0.541694 0.427076 1\n Mg Mg12 1 0.708306 0.291694 0.489576 1\n Mg Mg13 1 0.541694 0.958306 0.447924 1\n Mg Mg14 1 0.791694 0.208306 0.385424 1\n Mg Mg15 1 0.291694 0.708306 0.260424 1\n Mg Mg16 1 0.041694 0.458306 0.322924 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16599243\n_cell_length_b 8.22806544\n_cell_length_c 30.37829506\n_cell_angle_alpha 93.32010801\n_cell_angle_beta 90.00000366\n_cell_angle_gamma 67.36993372\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg16\n_cell_volume 728.987505402\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.208882 0.791118 0.114466 1\n Mg Mg2 1 0.457321 0.042679 0.049986 1\n Mg Mg3 1 0.958403 0.541597 0.176135 1\n Mg Mg4 1 0.707083 0.292917 0.239137 1\n Mg Mg5 1 0.540818 0.959182 0.197364 1\n Mg Mg6 1 0.789428 0.210572 0.133404 1\n Mg Mg7 1 0.284125 0.715875 0.010687 1\n Mg Mg8 1 0.040820 0.459180 0.069243 1\n Mg Mg9 1 0.210572 0.789428 0.366596 1\n Mg Mg10 1 0.459182 0.040818 0.302636 1\n Mg Mg11 1 0.959180 0.540820 0.430757 1\n Mg Mg12 1 0.715875 0.284125 0.489313 1\n Mg Mg13 1 0.542679 0.957321 0.450014 1\n Mg Mg14 1 0.791118 0.208882 0.385534 1\n Mg Mg15 1 0.292917 0.707083 0.260863 1\n Mg Mg16 1 0.041597 0.458403 0.323865 1\n", "surface_energy": 0.7022422835102293, "surface_energy_EV_PER_ANG2": 0.0438305178743989, "tasks": { "OUC": 75, "slab": 91 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.55078600\n_cell_length_b 6.08373788\n_cell_length_c 25.38512300\n_cell_angle_alpha 105.11686504\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.85791605\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg16\n_cell_volume 729.348603734\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.041485 0.250000 0.078125 1\n Mg Mg2 1 0.541485 0.250000 0.015625 1\n Mg Mg3 1 0.458515 0.750000 0.109375 1\n Mg Mg4 1 0.958515 0.750000 0.046875 1\n Mg Mg5 1 0.041485 0.250000 0.203125 1\n Mg Mg6 1 0.541485 0.250000 0.140625 1\n Mg Mg7 1 0.458515 0.750000 0.234375 1\n Mg Mg8 1 0.958515 0.750000 0.171875 1\n Mg Mg9 1 0.041485 0.250000 0.328125 1\n Mg Mg10 1 0.541485 0.250000 0.265625 1\n Mg Mg11 1 0.458515 0.750000 0.359375 1\n Mg Mg12 1 0.958515 0.750000 0.296875 1\n Mg Mg13 1 0.041485 0.250000 0.453125 1\n Mg Mg14 1 0.541485 0.250000 0.390625 1\n Mg Mg15 1 0.458515 0.750000 0.484375 1\n Mg Mg16 1 0.958515 0.750000 0.421875 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.55078600\n_cell_length_b 6.08373788\n_cell_length_c 25.38512300\n_cell_angle_alpha 105.11686504\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.85791605\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg16\n_cell_volume 729.348603734\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.038991 0.243290 0.073262 1\n Mg Mg2 1 0.527768 0.258274 0.018942 1\n Mg Mg3 1 0.458421 0.755227 0.107092 1\n Mg Mg4 1 0.957706 0.743428 0.043300 1\n Mg Mg5 1 0.037491 0.252145 0.203234 1\n Mg Mg6 1 0.541548 0.248127 0.141118 1\n Mg Mg7 1 0.458806 0.751855 0.234020 1\n Mg Mg8 1 0.962493 0.745960 0.169720 1\n Mg Mg9 1 0.037507 0.254040 0.330280 1\n Mg Mg10 1 0.541194 0.248145 0.265980 1\n Mg Mg11 1 0.458452 0.751873 0.358882 1\n Mg Mg12 1 0.962509 0.747855 0.296766 1\n Mg Mg13 1 0.042294 0.256572 0.456700 1\n Mg Mg14 1 0.541579 0.244773 0.392908 1\n Mg Mg15 1 0.472232 0.741726 0.481058 1\n Mg Mg16 1 0.961009 0.756710 0.426738 1\n", "surface_energy": 0.7572953029671862, "surface_energy_EV_PER_ANG2": 0.047266657238275056, "tasks": { "OUC": 74, "slab": 79 } } ], "weighted_surface_energy": 0.6010859480921599, "weighted_surface_energy_EV_PER_ANG2": 0.037516835728277034 }, { "e_above_hull": 0, "material_id": "mp-135", "polymorph": 0, "pretty_formula": "Li", "shape_factor": 4.960143501522522, "spacegroup": { "number": 229, "symbol": "Im-3m" }, "surface_anisotropy": 0.04637659592667613, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.84695208\n_cell_length_b 12.39423435\n_cell_length_c 25.73452582\n_cell_angle_alpha 90.07737457\n_cell_angle_beta 90.06161339\n_cell_angle_gamma 79.86230701\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li84\n_cell_volume 3405.72185473\n_cell_formula_units_Z 84\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.333334 0.333333 0.000000 1\n Li Li2 1 0.023815 0.380951 0.964286 1\n Li Li3 1 0.690482 0.047618 0.964286 1\n Li Li4 1 0.380937 0.095237 0.928572 1\n Li Li5 1 0.071440 0.142853 0.892857 1\n Li Li6 1 0.666666 0.666667 0.500000 1\n Li Li7 1 0.357148 0.714285 0.964286 1\n Li Li8 1 0.047605 0.761904 0.928572 1\n Li Li9 1 0.714271 0.428570 0.928572 1\n Li Li10 1 0.404774 0.476186 0.892857 1\n Li Li11 1 0.095226 0.523814 0.857143 1\n Li Li12 1 0.761892 0.190480 0.857143 1\n Li Li13 1 0.452395 0.238096 0.821428 1\n Li Li14 1 0.142852 0.285715 0.785714 1\n Li Li15 1 0.190482 0.047618 0.714286 1\n Li Li16 1 0.000000 0.000000 0.500000 1\n Li Li17 1 0.738108 0.809520 0.892857 1\n Li Li18 1 0.428560 0.857147 0.857143 1\n Li Li19 1 0.119063 0.904763 0.821428 1\n Li Li20 1 0.785729 0.571430 0.821428 1\n Li Li21 1 0.476185 0.619049 0.785714 1\n Li Li22 1 0.166666 0.666667 0.750000 1\n Li Li23 1 0.833334 0.333333 0.750000 1\n Li Li24 1 0.523815 0.380951 0.714286 1\n Li Li25 1 0.214271 0.428570 0.678572 1\n Li Li26 1 0.880937 0.095237 0.678572 1\n Li Li27 1 0.571440 0.142853 0.642857 1\n Li Li28 1 0.261892 0.190480 0.607143 1\n Li Li29 1 0.809518 0.952382 0.785714 1\n Li Li30 1 0.500000 0.000000 0.750000 1\n Li Li31 1 0.857148 0.714285 0.714286 1\n Li Li32 1 0.547605 0.761904 0.678572 1\n Li Li33 1 0.238108 0.809520 0.642857 1\n Li Li34 1 0.904774 0.476186 0.642857 1\n Li Li35 1 0.595226 0.523814 0.607143 1\n Li Li36 1 0.285729 0.571430 0.571428 1\n Li Li37 1 0.952395 0.238096 0.571428 1\n Li Li38 1 0.642852 0.285715 0.535714 1\n Li Li39 1 0.928560 0.857147 0.607143 1\n Li Li40 1 0.619063 0.904763 0.571428 1\n Li Li41 1 0.309518 0.952382 0.535714 1\n Li Li42 1 0.976185 0.619049 0.535714 1\n Li Li43 1 0.238108 0.309520 0.892857 1\n Li Li44 1 0.928560 0.357147 0.857143 1\n Li Li45 1 0.595226 0.023814 0.857143 1\n Li Li46 1 0.285729 0.071430 0.821428 1\n Li Li47 1 0.976185 0.119049 0.785714 1\n Li Li48 1 0.571440 0.642853 0.892857 1\n Li Li49 1 0.261892 0.690480 0.857143 1\n Li Li50 1 0.952395 0.738096 0.821428 1\n Li Li51 1 0.619063 0.404763 0.821428 1\n Li Li52 1 0.309518 0.452382 0.785714 1\n Li Li53 1 0.000000 0.500000 0.750000 1\n Li Li54 1 0.666666 0.166667 0.750000 1\n Li Li55 1 0.357148 0.214285 0.714286 1\n Li Li56 1 0.047605 0.261904 0.678572 1\n Li Li57 1 0.095226 0.023814 0.607143 1\n Li Li58 1 0.904774 0.976186 0.892857 1\n Li Li59 1 0.642852 0.785715 0.785714 1\n Li Li60 1 0.333334 0.833333 0.750000 1\n Li Li61 1 0.023815 0.880951 0.714286 1\n Li Li62 1 0.690482 0.547618 0.714286 1\n Li Li63 1 0.380937 0.595237 0.678572 1\n Li Li64 1 0.071440 0.642853 0.642857 1\n Li Li65 1 0.738108 0.309520 0.642857 1\n Li Li66 1 0.428560 0.357147 0.607143 1\n Li Li67 1 0.119063 0.404763 0.571428 1\n Li Li68 1 0.785729 0.071430 0.571428 1\n Li Li69 1 0.476185 0.119049 0.535714 1\n Li Li70 1 0.166666 0.166667 0.500000 1\n Li Li71 1 0.714271 0.928570 0.678572 1\n Li Li72 1 0.404774 0.976186 0.642857 1\n Li Li73 1 0.761892 0.690480 0.607143 1\n Li Li74 1 0.452395 0.738096 0.571428 1\n Li Li75 1 0.142852 0.785715 0.535714 1\n Li Li76 1 0.809518 0.452382 0.535714 1\n Li Li77 1 0.500000 0.500000 0.000000 1\n Li Li78 1 0.190482 0.547618 0.964286 1\n Li Li79 1 0.857148 0.214285 0.964286 1\n Li Li80 1 0.547605 0.261904 0.928572 1\n Li Li81 1 0.833334 0.833333 0.000000 1\n Li Li82 1 0.523815 0.880951 0.964286 1\n Li Li83 1 0.214271 0.928570 0.928572 1\n Li Li84 1 0.880937 0.595237 0.928572 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.84695208\n_cell_length_b 12.39423435\n_cell_length_c 25.73452582\n_cell_angle_alpha 90.07737457\n_cell_angle_beta 90.06161339\n_cell_angle_gamma 79.86230701\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li84\n_cell_volume 3405.72185473\n_cell_formula_units_Z 84\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.339709 0.322208 0.994367 1\n Li Li2 1 0.029066 0.362946 0.960853 1\n Li Li3 1 0.656290 0.026722 0.955390 1\n Li Li4 1 0.371456 0.089872 0.929150 1\n Li Li5 1 0.078050 0.151795 0.890762 1\n Li Li6 1 0.613908 0.635216 0.507417 1\n Li Li7 1 0.335485 0.722172 0.955903 1\n Li Li8 1 0.047002 0.749915 0.914642 1\n Li Li9 1 0.734308 0.413054 0.926188 1\n Li Li10 1 0.403163 0.479852 0.900410 1\n Li Li11 1 0.077393 0.524023 0.865935 1\n Li Li12 1 0.763327 0.187181 0.855154 1\n Li Li13 1 0.452449 0.238334 0.819817 1\n Li Li14 1 0.144351 0.283804 0.785942 1\n Li Li15 1 0.197633 0.043873 0.708580 1\n Li Li16 1 0.976689 0.978795 0.504571 1\n Li Li17 1 0.751215 0.814212 0.892714 1\n Li Li18 1 0.425097 0.859767 0.871712 1\n Li Li19 1 0.120227 0.904481 0.824506 1\n Li Li20 1 0.790216 0.571797 0.827522 1\n Li Li21 1 0.477327 0.616625 0.786067 1\n Li Li22 1 0.163568 0.666445 0.743197 1\n Li Li23 1 0.832574 0.332060 0.751891 1\n Li Li24 1 0.517705 0.385583 0.715475 1\n Li Li25 1 0.213031 0.430781 0.680500 1\n Li Li26 1 0.885193 0.093331 0.676945 1\n Li Li27 1 0.569751 0.150288 0.644315 1\n Li Li28 1 0.253939 0.185857 0.609895 1\n Li Li29 1 0.805036 0.952638 0.782287 1\n Li Li30 1 0.497963 0.000532 0.744516 1\n Li Li31 1 0.858977 0.713324 0.708211 1\n Li Li32 1 0.550153 0.761019 0.686769 1\n Li Li33 1 0.239839 0.817962 0.648908 1\n Li Li34 1 0.912025 0.475483 0.649832 1\n Li Li35 1 0.598974 0.519356 0.609665 1\n Li Li36 1 0.332495 0.558768 0.561812 1\n Li Li37 1 0.945954 0.237767 0.575541 1\n Li Li38 1 0.640724 0.326421 0.536724 1\n Li Li39 1 0.924964 0.863918 0.605172 1\n Li Li40 1 0.644189 0.890719 0.554081 1\n Li Li41 1 0.315669 0.952348 0.531824 1\n Li Li42 1 0.912514 0.702642 0.521653 1\n Li Li43 1 0.246060 0.314141 0.890105 1\n Li Li44 1 0.930249 0.349714 0.855686 1\n Li Li45 1 0.587976 0.024515 0.850167 1\n Li Li46 1 0.286969 0.069221 0.819500 1\n Li Li47 1 0.982295 0.114416 0.784525 1\n Li Li48 1 0.575034 0.636084 0.894830 1\n Li Li49 1 0.260166 0.682034 0.851090 1\n Li Li50 1 0.949845 0.738983 0.813230 1\n Li Li51 1 0.614809 0.406667 0.823056 1\n Li Li52 1 0.302368 0.456129 0.791421 1\n Li Li53 1 0.002035 0.499471 0.755484 1\n Li Li54 1 0.667427 0.167941 0.748109 1\n Li Li55 1 0.355648 0.216197 0.714059 1\n Li Li56 1 0.047554 0.261665 0.680184 1\n Li Li57 1 0.096837 0.020146 0.599588 1\n Li Li58 1 0.901027 0.980641 0.890334 1\n Li Li59 1 0.641026 0.786679 0.791791 1\n Li Li60 1 0.336432 0.833555 0.756805 1\n Li Li61 1 0.022670 0.883378 0.713936 1\n Li Li62 1 0.694968 0.547361 0.717713 1\n Li Li63 1 0.379775 0.595521 0.675495 1\n Li Li64 1 0.074900 0.640233 0.628288 1\n Li Li65 1 0.736671 0.312822 0.644846 1\n Li Li66 1 0.421951 0.348204 0.609237 1\n Li Li67 1 0.128547 0.410124 0.570849 1\n Li Li68 1 0.765690 0.086947 0.573811 1\n Li Li69 1 0.470933 0.137055 0.539145 1\n Li Li70 1 0.160288 0.177787 0.505633 1\n Li Li71 1 0.709783 0.928206 0.672479 1\n Li Li72 1 0.422605 0.975975 0.634065 1\n Li Li73 1 0.748786 0.685787 0.607286 1\n Li Li74 1 0.452993 0.750089 0.585361 1\n Li Li75 1 0.164517 0.777828 0.544096 1\n Li Li76 1 0.843710 0.473279 0.544608 1\n Li Li77 1 0.523308 0.521202 0.995428 1\n Li Li78 1 0.184334 0.547648 0.968174 1\n Li Li79 1 0.859276 0.173580 0.963275 1\n Li Li80 1 0.554047 0.262231 0.924459 1\n Li Li81 1 0.886091 0.864787 0.992581 1\n Li Li82 1 0.587485 0.797361 0.978346 1\n Li Li83 1 0.167505 0.941230 0.938189 1\n Li Li84 1 0.855813 0.609281 0.945920 1\n", "surface_energy": 0.5343548100134592, "surface_energy_EV_PER_ANG2": 0.033351805497233045, "tasks": { "OUC": 724, "slab": 774 } }, { "area_fraction": 0.15890700216962145, "initial_structure": "# generated using pymatgen\ndata_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.97516818\n_cell_length_b 2.97516818\n_cell_length_c 29.14199460\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.42357664\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li6\n_cell_volume 243.272805904\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.500000 0.500000 0.916667 1\n Li Li2 1 0.000000 0.000000 0.000000 1\n Li Li3 1 0.500000 0.500000 0.750000 1\n Li Li4 1 0.000000 0.000000 0.833333 1\n Li Li5 1 0.500000 0.500000 0.583333 1\n Li Li6 1 0.000000 0.000000 0.666667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.97516818\n_cell_length_b 2.97516818\n_cell_length_c 29.14199460\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.42357664\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li6\n_cell_volume 243.272805904\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.500000 0.500000 0.918020 1\n Li Li2 1 0.000000 0.000000 0.998180 1\n Li Li3 1 0.500000 0.500000 0.749416 1\n Li Li4 1 0.000000 0.000000 0.833917 1\n Li Li5 1 0.500000 0.500000 0.585153 1\n Li Li6 1 0.000000 0.000000 0.665314 1\n", "surface_energy": 0.4984455050398652, "surface_energy_EV_PER_ANG2": 0.031110522865211886, "tasks": { "OUC": 25, "slab": 54 } }, { "area_fraction": 0.13846335421183545, "initial_structure": "# generated using pymatgen\ndata_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42988700\n_cell_length_b 5.69094018\n_cell_length_c 21.70558483\n_cell_angle_alpha 90.00000159\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.53847488\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li10\n_cell_volume 403.982699079\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.700000 0.400000 0.450000 1\n Li Li2 1 0.400000 0.800000 0.400000 1\n Li Li3 1 0.100000 0.200000 0.350000 1\n Li Li4 1 0.800000 0.600000 0.300000 1\n Li Li5 1 0.500000 0.000000 0.250000 1\n Li Li6 1 0.200000 0.400000 0.200000 1\n Li Li7 1 0.900000 0.800000 0.150000 1\n Li Li8 1 0.600000 0.200000 0.100000 1\n Li Li9 1 0.300000 0.600000 0.050000 1\n Li Li10 1 0.000000 0.000000 0.000000 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42988700\n_cell_length_b 5.69094018\n_cell_length_c 21.70558483\n_cell_angle_alpha 90.00000159\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.53847488\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li10\n_cell_volume 403.982699079\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.678583 0.357166 0.445654 1\n Li Li2 1 0.405679 0.811357 0.408195 1\n Li Li3 1 0.096137 0.192274 0.343508 1\n Li Li4 1 0.807220 0.614439 0.309547 1\n Li Li5 1 0.493003 0.986007 0.243203 1\n Li Li6 1 0.206997 0.413993 0.206797 1\n Li Li7 1 0.892780 0.785561 0.140453 1\n Li Li8 1 0.603863 0.207726 0.106492 1\n Li Li9 1 0.294321 0.588643 0.041805 1\n Li Li10 1 0.021417 0.042834 0.004346 1\n", "surface_energy": 0.49709679154472514, "surface_energy_EV_PER_ANG2": 0.031026342786136203, "tasks": { "OUC": 688, "slab": 693 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.38295700\n_cell_length_b 7.75798642\n_cell_length_c 31.03194567\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li20\n_cell_volume 814.431380365\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.000000 0.600000 0.200000 1\n Li Li2 1 0.000000 0.200000 0.150000 1\n Li Li3 1 0.000000 0.800000 0.100000 1\n Li Li4 1 0.000000 0.400000 0.050000 1\n Li Li5 1 0.000000 0.000000 0.000000 1\n Li Li6 1 0.500000 0.500000 0.125000 1\n Li Li7 1 0.500000 0.100000 0.075000 1\n Li Li8 1 0.500000 0.700000 0.025000 1\n Li Li9 1 0.500000 0.300000 0.225000 1\n Li Li10 1 0.500000 0.900000 0.175000 1\n Li Li11 1 0.000000 0.600000 0.450000 1\n Li Li12 1 0.000000 0.200000 0.400000 1\n Li Li13 1 0.000000 0.800000 0.350000 1\n Li Li14 1 0.000000 0.400000 0.300000 1\n Li Li15 1 0.000000 0.000000 0.250000 1\n Li Li16 1 0.500000 0.500000 0.375000 1\n Li Li17 1 0.500000 0.100000 0.325000 1\n Li Li18 1 0.500000 0.700000 0.275000 1\n Li Li19 1 0.500000 0.300000 0.475000 1\n Li Li20 1 0.500000 0.900000 0.425000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.38295700\n_cell_length_b 7.75798642\n_cell_length_c 31.03194567\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li20\n_cell_volume 814.431380365\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.000000 0.594207 0.199791 1\n Li Li2 1 0.000000 0.194078 0.154042 1\n Li Li3 1 0.000000 0.783526 0.097593 1\n Li Li4 1 0.000000 0.396615 0.049098 1\n Li Li5 1 0.000000 0.047715 0.003267 1\n Li Li6 1 0.500000 0.487144 0.124339 1\n Li Li7 1 0.500000 0.091180 0.079865 1\n Li Li8 1 0.500000 0.717781 0.023262 1\n Li Li9 1 0.500000 0.303026 0.228163 1\n Li Li10 1 0.500000 0.888762 0.172104 1\n Li Li11 1 0.000000 0.582219 0.451738 1\n Li Li12 1 0.000000 0.208820 0.395135 1\n Li Li13 1 0.000000 0.812856 0.350661 1\n Li Li14 1 0.000000 0.411238 0.302896 1\n Li Li15 1 0.000000 0.996974 0.246837 1\n Li Li16 1 0.500000 0.516474 0.377407 1\n Li Li17 1 0.500000 0.105922 0.320958 1\n Li Li18 1 0.500000 0.705793 0.275209 1\n Li Li19 1 0.500000 0.252285 0.471733 1\n Li Li20 1 0.500000 0.903385 0.425902 1\n", "surface_energy": 0.5055397635396154, "surface_energy_EV_PER_ANG2": 0.03155331167369066, "tasks": { "OUC": 30, "slab": 59 } }, { "area_fraction": 0.05298496528132404, "initial_structure": "# generated using pymatgen\ndata_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84994610\n_cell_length_b 5.69339534\n_cell_length_c 32.30965146\n_cell_angle_alpha 90.20161603\n_cell_angle_beta 90.06922754\n_cell_angle_gamma 90.03363049\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li22\n_cell_volume 892.149107823\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.499988 0.272724 0.977277 1\n Li Li2 1 0.499986 0.818147 0.931817 1\n Li Li3 1 0.999990 0.545436 0.954547 1\n Li Li4 1 0.000019 0.090893 0.909084 1\n Li Li5 1 0.999994 0.636372 0.863638 1\n Li Li6 1 0.500010 0.454564 0.795453 1\n Li Li7 1 0.000000 0.000000 0.000000 1\n Li Li8 1 0.500006 0.363628 0.886362 1\n Li Li9 1 0.499981 0.909107 0.840916 1\n Li Li10 1 0.000014 0.181853 0.818183 1\n Li Li11 1 0.000012 0.727276 0.772723 1\n Li Li12 1 0.999988 0.272724 0.727277 1\n Li Li13 1 0.999986 0.818147 0.681817 1\n Li Li14 1 0.500019 0.090893 0.659084 1\n Li Li15 1 0.499994 0.636372 0.613638 1\n Li Li16 1 0.500000 0.000000 0.750000 1\n Li Li17 1 0.499990 0.545436 0.704547 1\n Li Li18 1 0.000006 0.363628 0.636362 1\n Li Li19 1 0.999981 0.909107 0.590916 1\n Li Li20 1 0.000010 0.454564 0.545452 1\n Li Li21 1 0.500014 0.181853 0.568183 1\n Li Li22 1 0.500012 0.727276 0.522723 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84994610\n_cell_length_b 5.69339534\n_cell_length_c 32.30965146\n_cell_angle_alpha 90.20161603\n_cell_angle_beta 90.06922754\n_cell_angle_gamma 90.03363049\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li22\n_cell_volume 892.149107823\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.500340 0.325312 0.981008 1\n Li Li2 1 0.500112 0.841355 0.938076 1\n Li Li3 1 0.000095 0.525519 0.943682 1\n Li Li4 1 0.999965 0.067974 0.908992 1\n Li Li5 1 0.999866 0.634314 0.857140 1\n Li Li6 1 0.499910 0.465962 0.795589 1\n Li Li7 1 0.000346 0.950981 0.997201 1\n Li Li8 1 0.499925 0.379536 0.887981 1\n Li Li9 1 0.499897 0.915954 0.845618 1\n Li Li10 1 0.999891 0.172113 0.818552 1\n Li Li11 1 0.999979 0.725113 0.767799 1\n Li Li12 1 0.000091 0.261425 0.727118 1\n Li Li13 1 0.000146 0.811305 0.677112 1\n Li Li14 1 0.500093 0.093046 0.665572 1\n Li Li15 1 0.499956 0.659531 0.613762 1\n Li Li16 1 0.500014 0.002228 0.754928 1\n Li Li17 1 0.500072 0.555561 0.704203 1\n Li Li18 1 0.000134 0.347582 0.634761 1\n Li Li19 1 0.999995 0.885843 0.584610 1\n Li Li20 1 0.999685 0.401801 0.541699 1\n Li Li21 1 0.499840 0.201514 0.579037 1\n Li Li22 1 0.499649 0.776032 0.525559 1\n", "surface_energy": 0.5237718675797823, "surface_energy_EV_PER_ANG2": 0.032691270154381884, "tasks": { "OUC": 702, "slab": 720 } }, { "area_fraction": 0.26542967786094057, "initial_structure": "# generated using pymatgen\ndata_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42873200\n_cell_length_b 3.42873200\n_cell_length_c 20.57238900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li6\n_cell_volume 241.853183909\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.000000 0.000000 0.000000 1\n Li Li2 1 0.500000 0.500000 0.083333 1\n Li Li3 1 0.000000 0.000000 0.166667 1\n Li Li4 1 0.500000 0.500000 0.250000 1\n Li Li5 1 0.000000 0.000000 0.333333 1\n Li Li6 1 0.500000 0.500000 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42873200\n_cell_length_b 3.42873200\n_cell_length_c 20.57238900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li6\n_cell_volume 241.853183909\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.000000 0.000000 0.992422 1\n Li Li2 1 0.500000 0.500000 0.080782 1\n Li Li3 1 0.000000 0.000000 0.165843 1\n Li Li4 1 0.500000 0.500000 0.250824 1\n Li Li5 1 0.000000 0.000000 0.335884 1\n Li Li6 1 0.500000 0.500000 0.424245 1\n", "surface_energy": 0.45996547797531456, "surface_energy_EV_PER_ANG2": 0.02870878837319369, "tasks": { "OUC": 845, "slab": 1756 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.97629537\n_cell_length_b 4.86097587\n_cell_length_c 33.62578067\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.06395376\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li12\n_cell_volume 486.487403244\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.000000 0.000000 0.770831 1\n Li Li2 1 0.333385 0.500000 0.979168 1\n Li Li3 1 0.666615 0.000000 0.937494 1\n Li Li4 1 0.000000 0.500000 0.895831 1\n Li Li5 1 0.333385 0.000000 0.854168 1\n Li Li6 1 0.666615 0.500000 0.812494 1\n Li Li7 1 0.000000 0.000000 0.520831 1\n Li Li8 1 0.333385 0.500000 0.729168 1\n Li Li9 1 0.666615 0.000000 0.687494 1\n Li Li10 1 0.000000 0.500000 0.645831 1\n Li Li11 1 0.333385 0.000000 0.604168 1\n Li Li12 1 0.666615 0.500000 0.562494 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.97629537\n_cell_length_b 4.86097587\n_cell_length_c 33.62578067\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.06395376\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li12\n_cell_volume 486.487403244\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.991395 0.000000 0.770132 1\n Li Li2 1 0.296057 0.500000 0.977166 1\n Li Li3 1 0.709337 0.000000 0.937350 1\n Li Li4 1 0.997909 0.500000 0.897018 1\n Li Li5 1 0.326728 0.000000 0.854205 1\n Li Li6 1 0.672461 0.500000 0.813726 1\n Li Li7 1 0.037586 0.000000 0.522826 1\n Li Li8 1 0.341876 0.500000 0.729841 1\n Li Li9 1 0.660093 0.000000 0.686265 1\n Li Li10 1 0.007221 0.500000 0.645794 1\n Li Li11 1 0.335423 0.000000 0.602988 1\n Li Li12 1 0.623913 0.500000 0.562662 1\n", "surface_energy": 0.5381822859832309, "surface_energy_EV_PER_ANG2": 0.03359069776824291, "tasks": { "OUC": 29, "slab": 1716 } }, { "area_fraction": 0.0031883607049244997, "initial_structure": "# generated using pymatgen\ndata_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84838937\n_cell_length_b 10.31914871\n_cell_length_c 28.32258671\n_cell_angle_alpha 90.01123914\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.58702692\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li34\n_cell_volume 1377.35815496\n_cell_formula_units_Z 34\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.294116 0.588231 0.029415 1\n Li Li2 1 0.882348 0.764696 0.088233 1\n Li Li3 1 0.000000 0.000000 0.000000 1\n Li Li4 1 0.588243 0.176486 0.058820 1\n Li Li5 1 0.176473 0.352945 0.117650 1\n Li Li6 1 0.764704 0.529409 0.176469 1\n Li Li7 1 0.941173 0.882346 0.294116 1\n Li Li8 1 0.470586 0.941173 0.147060 1\n Li Li9 1 0.058827 0.117654 0.205884 1\n Li Li10 1 0.647066 0.294132 0.264702 1\n Li Li11 1 0.235296 0.470591 0.323531 1\n Li Li12 1 0.823527 0.647055 0.382350 1\n Li Li13 1 0.352934 0.705868 0.235298 1\n Li Li14 1 0.529414 0.058827 0.352940 1\n Li Li15 1 0.117652 0.235304 0.411767 1\n Li Li16 1 0.705884 0.411769 0.470585 1\n Li Li17 1 0.411757 0.823514 0.441180 1\n Li Li18 1 0.323527 0.647055 0.132350 1\n Li Li19 1 0.911757 0.823514 0.191180 1\n Li Li20 1 0.029414 0.058827 0.102940 1\n Li Li21 1 0.617652 0.235304 0.161767 1\n Li Li22 1 0.205884 0.411769 0.220585 1\n Li Li23 1 0.794116 0.588231 0.279415 1\n Li Li24 1 0.970586 0.941173 0.397060 1\n Li Li25 1 0.500000 0.000000 0.250000 1\n Li Li26 1 0.088243 0.176486 0.308820 1\n Li Li27 1 0.676473 0.352945 0.367650 1\n Li Li28 1 0.264704 0.529409 0.426469 1\n Li Li29 1 0.852934 0.705868 0.485298 1\n Li Li30 1 0.382348 0.764696 0.338233 1\n Li Li31 1 0.558827 0.117654 0.455884 1\n Li Li32 1 0.147066 0.294132 0.014702 1\n Li Li33 1 0.735296 0.470591 0.073531 1\n Li Li34 1 0.441173 0.882346 0.044116 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84838937\n_cell_length_b 10.31914871\n_cell_length_c 28.32258671\n_cell_angle_alpha 90.01123914\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.58702692\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li34\n_cell_volume 1377.35815496\n_cell_formula_units_Z 34\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.307239 0.616569 0.026019 1\n Li Li2 1 0.881424 0.763909 0.088508 1\n Li Li3 1 0.984567 0.970182 0.004023 1\n Li Li4 1 0.586746 0.173775 0.058642 1\n Li Li5 1 0.179135 0.359798 0.115213 1\n Li Li6 1 0.765535 0.531685 0.175408 1\n Li Li7 1 0.940631 0.881051 0.294076 1\n Li Li8 1 0.473965 0.948061 0.154098 1\n Li Li9 1 0.059216 0.119798 0.205692 1\n Li Li10 1 0.647104 0.293967 0.265550 1\n Li Li11 1 0.233216 0.465628 0.324498 1\n Li Li12 1 0.822238 0.643343 0.382733 1\n Li Li13 1 0.351943 0.703224 0.231349 1\n Li Li14 1 0.529060 0.057200 0.355818 1\n Li Li15 1 0.117966 0.234985 0.415304 1\n Li Li16 1 0.706059 0.411390 0.468983 1\n Li Li17 1 0.406859 0.811769 0.427035 1\n Li Li18 1 0.323596 0.648787 0.129411 1\n Li Li19 1 0.912517 0.824703 0.191303 1\n Li Li20 1 0.030995 0.062587 0.102612 1\n Li Li21 1 0.619264 0.240172 0.160682 1\n Li Li22 1 0.205901 0.411972 0.219610 1\n Li Li23 1 0.793319 0.586064 0.279540 1\n Li Li24 1 0.971962 0.942081 0.396833 1\n Li Li25 1 0.500780 0.002446 0.253968 1\n Li Li26 1 0.087306 0.174152 0.309777 1\n Li Li27 1 0.673450 0.346053 0.370064 1\n Li Li28 1 0.266477 0.532056 0.426635 1\n Li Li29 1 0.868703 0.735665 0.481331 1\n Li Li30 1 0.379408 0.757755 0.331271 1\n Li Li31 1 0.545363 0.089382 0.459304 1\n Li Li32 1 0.146995 0.294544 0.016313 1\n Li Li33 1 0.734659 0.471013 0.070033 1\n Li Li34 1 0.446402 0.894233 0.058362 1\n", "surface_energy": 0.5352699545482272, "surface_energy_EV_PER_ANG2": 0.03340892432905318, "tasks": { "OUC": 714, "slab": 735 } }, { "area_fraction": 0.1922546753127257, "initial_structure": "# generated using pymatgen\ndata_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85012273\n_cell_length_b 7.67196487\n_cell_length_c 20.68356839\n_cell_angle_alpha 89.99948823\n_cell_angle_beta 90.02873168\n_cell_angle_gamma 71.59570170\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li18\n_cell_volume 730.269845266\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.777810 0.444439 0.055552 1\n Li Li2 1 0.555563 0.888882 0.111116 1\n Li Li3 1 0.000000 0.000000 0.000000 1\n Li Li4 1 0.333306 0.333341 0.166662 1\n Li Li5 1 0.111103 0.777771 0.222230 1\n Li Li6 1 0.888897 0.222229 0.277770 1\n Li Li7 1 0.666694 0.666659 0.333338 1\n Li Li8 1 0.444437 0.111118 0.388884 1\n Li Li9 1 0.222190 0.555561 0.444448 1\n Li Li10 1 0.722190 0.555561 0.194448 1\n Li Li11 1 0.500000 0.000000 0.250000 1\n Li Li12 1 0.944437 0.111118 0.138884 1\n Li Li13 1 0.277810 0.444439 0.305552 1\n Li Li14 1 0.055563 0.888882 0.361116 1\n Li Li15 1 0.833306 0.333341 0.416662 1\n Li Li16 1 0.611103 0.777771 0.472230 1\n Li Li17 1 0.388897 0.222229 0.027770 1\n Li Li18 1 0.166694 0.666659 0.083338 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85012273\n_cell_length_b 7.67196487\n_cell_length_c 20.68356839\n_cell_angle_alpha 89.99948823\n_cell_angle_beta 90.02873168\n_cell_angle_gamma 71.59570170\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li18\n_cell_volume 730.269845266\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.762644 0.476104 0.052018 1\n Li Li2 1 0.557443 0.886383 0.102458 1\n Li Li3 1 0.033013 0.934318 0.001371 1\n Li Li4 1 0.340099 0.320420 0.169739 1\n Li Li5 1 0.102382 0.795287 0.232110 1\n Li Li6 1 0.891752 0.216159 0.274509 1\n Li Li7 1 0.668160 0.662701 0.343142 1\n Li Li8 1 0.439901 0.118780 0.367434 1\n Li Li9 1 0.225779 0.547476 0.441734 1\n Li Li10 1 0.719311 0.561627 0.197720 1\n Li Li11 1 0.508654 0.982535 0.240161 1\n Li Li12 1 0.942913 0.115094 0.129108 1\n Li Li13 1 0.270971 0.457246 0.302479 1\n Li Li14 1 0.053631 0.891505 0.369764 1\n Li Li15 1 0.848570 0.301757 0.420148 1\n Li Li16 1 0.578065 0.843395 0.470814 1\n Li Li17 1 0.385463 0.230234 0.030454 1\n Li Li18 1 0.171250 0.658980 0.104836 1\n", "surface_energy": 0.5184086506489078, "surface_energy_EV_PER_ANG2": 0.032356524467497386, "tasks": { "OUC": 28, "slab": 60 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84992207\n_cell_length_b 10.86698250\n_cell_length_c 29.93047368\n_cell_angle_alpha 90.10548454\n_cell_angle_beta 90.04203900\n_cell_angle_gamma 77.08544640\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li38\n_cell_volume 1537.55092821\n_cell_formula_units_Z 38\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.842093 0.315794 0.026315 1\n Li Li2 1 0.684171 0.631577 0.052634 1\n Li Li3 1 0.526294 0.947376 0.078948 1\n Li Li4 1 0.000000 0.000000 0.500000 1\n Li Li5 1 0.368406 0.263153 0.105260 1\n Li Li6 1 0.210523 0.578954 0.131580 1\n Li Li7 1 0.052648 0.894732 0.157896 1\n Li Li8 1 0.894756 0.210530 0.184209 1\n Li Li9 1 0.736876 0.526296 0.210527 1\n Li Li10 1 0.578954 0.842111 0.236845 1\n Li Li11 1 0.421046 0.157889 0.263155 1\n Li Li12 1 0.263124 0.473704 0.289473 1\n Li Li13 1 0.105244 0.789470 0.315791 1\n Li Li14 1 0.947352 0.105268 0.342104 1\n Li Li15 1 0.789477 0.421046 0.368420 1\n Li Li16 1 0.631594 0.736847 0.394740 1\n Li Li17 1 0.473706 0.052624 0.421052 1\n Li Li18 1 0.315829 0.368423 0.447366 1\n Li Li19 1 0.157907 0.684206 0.473685 1\n Li Li20 1 0.789477 0.421046 0.118420 1\n Li Li21 1 0.631594 0.736847 0.144740 1\n Li Li22 1 0.473706 0.052624 0.171052 1\n Li Li23 1 0.947352 0.105268 0.092104 1\n Li Li24 1 0.315829 0.368423 0.197366 1\n Li Li25 1 0.157907 0.684206 0.223685 1\n Li Li26 1 0.000000 0.000000 0.250000 1\n Li Li27 1 0.842093 0.315794 0.276315 1\n Li Li28 1 0.684171 0.631577 0.302634 1\n Li Li29 1 0.526294 0.947376 0.328948 1\n Li Li30 1 0.368406 0.263153 0.355261 1\n Li Li31 1 0.210523 0.578954 0.381580 1\n Li Li32 1 0.052648 0.894732 0.407896 1\n Li Li33 1 0.894756 0.210530 0.434209 1\n Li Li34 1 0.736876 0.526296 0.460527 1\n Li Li35 1 0.578954 0.842111 0.486845 1\n Li Li36 1 0.421046 0.157889 0.013155 1\n Li Li37 1 0.263124 0.473704 0.039473 1\n Li Li38 1 0.105244 0.789470 0.065791 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84992207\n_cell_length_b 10.86698250\n_cell_length_c 29.93047368\n_cell_angle_alpha 90.10548454\n_cell_angle_beta 90.04203900\n_cell_angle_gamma 77.08544640\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li38\n_cell_volume 1537.55092821\n_cell_formula_units_Z 38\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.844995 0.308969 0.028008 1\n Li Li2 1 0.677953 0.643547 0.058587 1\n Li Li3 1 0.530499 0.938421 0.091890 1\n Li Li4 1 0.976149 0.049282 0.496168 1\n Li Li5 1 0.371727 0.255814 0.100704 1\n Li Li6 1 0.200511 0.599380 0.126620 1\n Li Li7 1 0.052455 0.896058 0.156031 1\n Li Li8 1 0.896332 0.208896 0.180223 1\n Li Li9 1 0.738252 0.524278 0.211045 1\n Li Li10 1 0.575875 0.848159 0.240756 1\n Li Li11 1 0.418978 0.161296 0.264544 1\n Li Li12 1 0.264008 0.470976 0.288701 1\n Li Li13 1 0.107238 0.783913 0.320702 1\n Li Li14 1 0.949985 0.098451 0.337951 1\n Li Li15 1 0.788845 0.421796 0.360901 1\n Li Li16 1 0.633610 0.732920 0.396053 1\n Li Li17 1 0.471149 0.058939 0.424818 1\n Li Li18 1 0.331145 0.339103 0.457812 1\n Li Li19 1 0.158279 0.684605 0.472605 1\n Li Li20 1 0.787610 0.424954 0.117092 1\n Li Li21 1 0.632475 0.736129 0.152272 1\n Li Li22 1 0.471163 0.059431 0.175241 1\n Li Li23 1 0.950000 0.099162 0.088357 1\n Li Li24 1 0.313755 0.373767 0.192511 1\n Li Li25 1 0.156624 0.686962 0.224433 1\n Li Li26 1 0.001725 0.996523 0.248633 1\n Li Li27 1 0.844739 0.309691 0.272430 1\n Li Li28 1 0.682453 0.633593 0.302113 1\n Li Li29 1 0.524795 0.948919 0.332980 1\n Li Li30 1 0.368742 0.261828 0.357076 1\n Li Li31 1 0.220691 0.558576 0.386531 1\n Li Li32 1 0.049405 0.902036 0.412507 1\n Li Li33 1 0.890611 0.219614 0.421232 1\n Li Li34 1 0.743240 0.514302 0.454579 1\n Li Li35 1 0.576001 0.849026 0.485074 1\n Li Li36 1 0.445089 0.108717 0.016972 1\n Li Li37 1 0.262824 0.473179 0.040553 1\n Li Li38 1 0.090075 0.818790 0.055295 1\n", "surface_energy": 0.5208613660199577, "surface_energy_EV_PER_ANG2": 0.032509610927022786, "tasks": { "OUC": 695, "slab": 719 } }, { "area_fraction": 0.15655282578251148, "initial_structure": "# generated using pymatgen\ndata_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.43532600\n_cell_length_b 12.39078317\n_cell_length_c 29.12869392\n_cell_angle_alpha 78.70251789\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li30\n_cell_volume 1215.87777381\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.000000 0.400000 0.375000 1\n Li Li2 1 0.000000 0.200000 0.308333 1\n Li Li3 1 0.000000 0.000000 0.408333 1\n Li Li4 1 0.000000 0.800000 0.341667 1\n Li Li5 1 0.000000 0.600000 0.275000 1\n Li Li6 1 0.500000 0.400000 0.291667 1\n Li Li7 1 0.500000 0.200000 0.391667 1\n Li Li8 1 0.500000 0.000000 0.325000 1\n Li Li9 1 0.500000 0.800000 0.258333 1\n Li Li10 1 0.500000 0.600000 0.358333 1\n Li Li11 1 0.000000 0.400000 0.541667 1\n Li Li12 1 0.000000 0.200000 0.475000 1\n Li Li13 1 0.000000 0.000000 0.575000 1\n Li Li14 1 0.000000 0.800000 0.508333 1\n Li Li15 1 0.000000 0.600000 0.441667 1\n Li Li16 1 0.500000 0.400000 0.458333 1\n Li Li17 1 0.500000 0.200000 0.558333 1\n Li Li18 1 0.500000 0.000000 0.491667 1\n Li Li19 1 0.500000 0.800000 0.425000 1\n Li Li20 1 0.500000 0.600000 0.525000 1\n Li Li21 1 0.000000 0.400000 0.708333 1\n Li Li22 1 0.000000 0.200000 0.641667 1\n Li Li23 1 0.000000 0.000000 0.741667 1\n Li Li24 1 0.000000 0.800000 0.675000 1\n Li Li25 1 0.000000 0.600000 0.608333 1\n Li Li26 1 0.500000 0.400000 0.625000 1\n Li Li27 1 0.500000 0.200000 0.725000 1\n Li Li28 1 0.500000 0.000000 0.658333 1\n Li Li29 1 0.500000 0.800000 0.591667 1\n Li Li30 1 0.500000 0.600000 0.691667 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.43532600\n_cell_length_b 12.39078317\n_cell_length_c 29.12869392\n_cell_angle_alpha 78.70251789\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li30\n_cell_volume 1215.87777381\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.000000 0.400657 0.373131 1\n Li Li2 1 0.000000 0.194415 0.309934 1\n Li Li3 1 0.000000 0.999511 0.406362 1\n Li Li4 1 0.000000 0.791864 0.343522 1\n Li Li5 1 0.000000 0.606889 0.276749 1\n Li Li6 1 0.500000 0.399651 0.293646 1\n Li Li7 1 0.500000 0.199374 0.390027 1\n Li Li8 1 0.500000 0.989891 0.323007 1\n Li Li9 1 0.500000 0.818943 0.260887 1\n Li Li10 1 0.500000 0.600154 0.356503 1\n Li Li11 1 0.000000 0.400752 0.542958 1\n Li Li12 1 0.000000 0.199778 0.473577 1\n Li Li13 1 0.000000 0.000097 0.574985 1\n Li Li14 1 0.000000 0.799918 0.508893 1\n Li Li15 1 0.000000 0.600025 0.439614 1\n Li Li16 1 0.500000 0.399248 0.457042 1\n Li Li17 1 0.500000 0.199975 0.560386 1\n Li Li18 1 0.500000 0.000082 0.491107 1\n Li Li19 1 0.500000 0.799903 0.425015 1\n Li Li20 1 0.500000 0.600222 0.526423 1\n Li Li21 1 0.000000 0.400349 0.706354 1\n Li Li22 1 0.000000 0.199846 0.643497 1\n Li Li23 1 0.000000 0.981057 0.739113 1\n Li Li24 1 0.000000 0.810109 0.676993 1\n Li Li25 1 0.000000 0.600626 0.609973 1\n Li Li26 1 0.500000 0.399343 0.626869 1\n Li Li27 1 0.500000 0.193111 0.723251 1\n Li Li28 1 0.500000 0.008136 0.656478 1\n Li Li29 1 0.500000 0.800489 0.593638 1\n Li Li30 1 0.500000 0.605585 0.690066 1\n", "surface_energy": 0.5036046642284838, "surface_energy_EV_PER_ANG2": 0.0314325322690081, "tasks": { "OUC": 2286, "slab": 2581 } }, { "area_fraction": 0.03221913867611694, "initial_structure": "# generated using pymatgen\ndata_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86277475\n_cell_length_b 8.41909597\n_cell_length_c 68.28241636\n_cell_angle_alpha 89.88675971\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.78578947\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li66\n_cell_volume 2676.37509006\n_cell_formula_units_Z 66\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.000000 0.000000 0.000000 1\n Li Li2 1 0.000000 0.000000 0.166667 1\n Li Li3 1 0.000000 0.000000 0.333333 1\n Li Li4 1 0.636353 0.272706 0.015153 1\n Li Li5 1 0.636353 0.272706 0.181819 1\n Li Li6 1 0.636353 0.272706 0.348486 1\n Li Li7 1 0.272743 0.545486 0.030301 1\n Li Li8 1 0.272743 0.545486 0.196968 1\n Li Li9 1 0.272743 0.545486 0.363634 1\n Li Li10 1 0.909087 0.818174 0.045456 1\n Li Li11 1 0.909087 0.818174 0.212122 1\n Li Li12 1 0.909087 0.818174 0.378789 1\n Li Li13 1 0.545452 0.090904 0.060603 1\n Li Li14 1 0.545452 0.090904 0.227270 1\n Li Li15 1 0.545452 0.090904 0.393936 1\n Li Li16 1 0.181827 0.363653 0.075760 1\n Li Li17 1 0.181827 0.363653 0.242426 1\n Li Li18 1 0.181827 0.363653 0.409093 1\n Li Li19 1 0.818173 0.636347 0.090907 1\n Li Li20 1 0.818173 0.636347 0.257574 1\n Li Li21 1 0.818173 0.636347 0.424240 1\n Li Li22 1 0.454548 0.909096 0.106064 1\n Li Li23 1 0.454548 0.909096 0.272730 1\n Li Li24 1 0.454548 0.909096 0.439397 1\n Li Li25 1 0.090913 0.181826 0.121211 1\n Li Li26 1 0.090913 0.181826 0.287878 1\n Li Li27 1 0.090913 0.181826 0.454544 1\n Li Li28 1 0.727257 0.454514 0.136366 1\n Li Li29 1 0.727257 0.454514 0.303032 1\n Li Li30 1 0.727257 0.454514 0.469699 1\n Li Li31 1 0.363647 0.727294 0.151514 1\n Li Li32 1 0.363647 0.727294 0.318181 1\n Li Li33 1 0.363647 0.727294 0.484847 1\n Li Li34 1 0.090913 0.181826 0.037878 1\n Li Li35 1 0.090913 0.181826 0.204544 1\n Li Li36 1 0.090913 0.181826 0.371211 1\n Li Li37 1 0.727257 0.454514 0.053032 1\n Li Li38 1 0.727257 0.454514 0.219699 1\n Li Li39 1 0.727257 0.454514 0.386366 1\n Li Li40 1 0.363647 0.727294 0.068181 1\n Li Li41 1 0.363647 0.727294 0.234847 1\n Li Li42 1 0.363647 0.727294 0.401514 1\n Li Li43 1 0.000000 0.000000 0.083333 1\n Li Li44 1 0.000000 0.000000 0.250000 1\n Li Li45 1 0.000000 0.000000 0.416667 1\n Li Li46 1 0.636353 0.272706 0.098486 1\n Li Li47 1 0.636353 0.272706 0.265153 1\n Li Li48 1 0.636353 0.272706 0.431819 1\n Li Li49 1 0.272743 0.545486 0.113634 1\n Li Li50 1 0.272743 0.545486 0.280301 1\n Li Li51 1 0.272743 0.545486 0.446968 1\n Li Li52 1 0.909087 0.818174 0.128789 1\n Li Li53 1 0.909087 0.818174 0.295456 1\n Li Li54 1 0.909087 0.818174 0.462122 1\n Li Li55 1 0.545452 0.090904 0.143936 1\n Li Li56 1 0.545452 0.090904 0.310603 1\n Li Li57 1 0.545452 0.090904 0.477270 1\n Li Li58 1 0.181827 0.363653 0.159093 1\n Li Li59 1 0.181827 0.363653 0.325760 1\n Li Li60 1 0.181827 0.363653 0.492426 1\n Li Li61 1 0.818173 0.636347 0.007574 1\n Li Li62 1 0.818173 0.636347 0.174240 1\n Li Li63 1 0.818173 0.636347 0.340907 1\n Li Li64 1 0.454548 0.909096 0.022730 1\n Li Li65 1 0.454548 0.909096 0.189397 1\n Li Li66 1 0.454548 0.909096 0.356064 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86277475\n_cell_length_b 8.41909597\n_cell_length_c 68.28241636\n_cell_angle_alpha 89.88675971\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.78578947\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li66\n_cell_volume 2676.37509006\n_cell_formula_units_Z 66\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.026887 0.053100 0.000442 1\n Li Li2 1 0.999799 0.000064 0.166774 1\n Li Li3 1 0.000959 0.000580 0.333509 1\n Li Li4 1 0.637361 0.273266 0.016557 1\n Li Li5 1 0.635935 0.273209 0.181887 1\n Li Li6 1 0.636663 0.272887 0.348416 1\n Li Li7 1 0.260780 0.520413 0.028738 1\n Li Li8 1 0.272651 0.544709 0.196985 1\n Li Li9 1 0.272851 0.545521 0.363488 1\n Li Li10 1 0.905126 0.809663 0.043950 1\n Li Li11 1 0.909266 0.818510 0.212166 1\n Li Li12 1 0.909823 0.817783 0.378839 1\n Li Li13 1 0.544760 0.088035 0.060901 1\n Li Li14 1 0.545163 0.091151 0.227306 1\n Li Li15 1 0.544989 0.090037 0.394005 1\n Li Li16 1 0.181290 0.362181 0.075846 1\n Li Li17 1 0.181998 0.363466 0.242511 1\n Li Li18 1 0.183921 0.368837 0.409711 1\n Li Li19 1 0.818192 0.637054 0.090741 1\n Li Li20 1 0.818590 0.636929 0.257627 1\n Li Li21 1 0.820194 0.640381 0.425363 1\n Li Li22 1 0.454046 0.907908 0.105936 1\n Li Li23 1 0.454353 0.909015 0.272585 1\n Li Li24 1 0.453778 0.908925 0.439479 1\n Li Li25 1 0.089518 0.179978 0.120799 1\n Li Li26 1 0.091269 0.181590 0.287872 1\n Li Li27 1 0.097444 0.196621 0.452833 1\n Li Li28 1 0.726761 0.454957 0.136387 1\n Li Li29 1 0.727533 0.454526 0.302847 1\n Li Li30 1 0.731227 0.463543 0.470126 1\n Li Li31 1 0.363677 0.726899 0.151785 1\n Li Li32 1 0.363687 0.727251 0.318001 1\n Li Li33 1 0.353048 0.707563 0.486279 1\n Li Li34 1 0.084492 0.167166 0.039627 1\n Li Li35 1 0.090357 0.182090 0.204552 1\n Li Li36 1 0.091966 0.183697 0.371622 1\n Li Li37 1 0.727702 0.454774 0.052940 1\n Li Li38 1 0.727598 0.454727 0.219829 1\n Li Li39 1 0.727861 0.455716 0.386476 1\n Li Li40 1 0.361721 0.723202 0.067051 1\n Li Li41 1 0.363570 0.726676 0.234801 1\n Li Li42 1 0.363814 0.726521 0.401677 1\n Li Li43 1 0.997914 0.994812 0.082714 1\n Li Li44 1 0.999799 0.000169 0.249917 1\n Li Li45 1 0.000237 0.001487 0.416574 1\n Li Li46 1 0.636457 0.273613 0.098403 1\n Li Li47 1 0.636470 0.272493 0.265132 1\n Li Li48 1 0.636973 0.275468 0.431532 1\n Li Li49 1 0.272213 0.545876 0.113588 1\n Li Li50 1 0.272822 0.545268 0.280252 1\n Li Li51 1 0.276764 0.554016 0.448476 1\n Li Li52 1 0.909226 0.818100 0.128934 1\n Li Li53 1 0.909467 0.819049 0.295446 1\n Li Li54 1 0.920642 0.843181 0.463670 1\n Li Li55 1 0.544857 0.090622 0.143994 1\n Li Li56 1 0.545867 0.090419 0.310520 1\n Li Li57 1 0.544315 0.090253 0.475864 1\n Li Li58 1 0.180872 0.363074 0.158932 1\n Li Li59 1 0.182029 0.363628 0.325639 1\n Li Li60 1 0.154992 0.310553 0.492037 1\n Li Li61 1 0.828524 0.656041 0.006148 1\n Li Li62 1 0.818456 0.636342 0.174424 1\n Li Li63 1 0.818417 0.636591 0.340636 1\n Li Li64 1 0.450554 0.899995 0.022304 1\n Li Li65 1 0.454411 0.909211 0.189575 1\n Li Li66 1 0.455103 0.908619 0.356028 1\n", "surface_energy": 0.526948562929678, "surface_energy_EV_PER_ANG2": 0.0328895438920713, "tasks": { "OUC": 700, "slab": 739 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84420047\n_cell_length_b 4.84420047\n_cell_length_c 23.95371880\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li12\n_cell_volume 486.796888007\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.666667 0.666667 0.083333 1\n Li Li2 1 0.000000 0.000000 0.000000 1\n Li Li3 1 0.333333 0.333333 0.166667 1\n Li Li4 1 0.666667 0.666667 0.208333 1\n Li Li5 1 0.000000 0.000000 0.125000 1\n Li Li6 1 0.333333 0.333333 0.041667 1\n Li Li7 1 0.666667 0.666667 0.333333 1\n Li Li8 1 0.000000 0.000000 0.250000 1\n Li Li9 1 0.333333 0.333333 0.416667 1\n Li Li10 1 0.666667 0.666667 0.458333 1\n Li Li11 1 0.000000 0.000000 0.375000 1\n Li Li12 1 0.333333 0.333333 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84420047\n_cell_length_b 4.84420047\n_cell_length_c 23.95371880\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li12\n_cell_volume 486.796888007\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.666667 0.666667 0.078147 1\n Li Li2 1 0.000000 0.000000 0.997635 1\n Li Li3 1 0.333333 0.333333 0.168186 1\n Li Li4 1 0.666667 0.666667 0.205999 1\n Li Li5 1 0.000000 0.000000 0.123603 1\n Li Li6 1 0.333333 0.333333 0.048360 1\n Li Li7 1 0.666667 0.666667 0.334730 1\n Li Li8 1 0.000000 0.000000 0.252334 1\n Li Li9 1 0.333333 0.333333 0.409974 1\n Li Li10 1 0.666667 0.666667 0.460698 1\n Li Li11 1 0.000000 0.000000 0.380186 1\n Li Li12 1 0.333333 0.333333 0.290148 1\n", "surface_energy": 0.5435974664571257, "surface_energy_EV_PER_ANG2": 0.03392868676453023, "tasks": { "OUC": 26, "slab": 68 } } ], "weighted_surface_energy": 0.49506837552707855, "weighted_surface_energy_EV_PER_ANG2": 0.030899739010479505 }, { "e_above_hull": 0, "material_id": "mp-112", "polymorph": 0, "pretty_formula": "Y", "shape_factor": 5.0267834014389585, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.03539439563129032, "surfaces": [ { "area_fraction": 0.07610119929059365, "initial_structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.67299200\n_cell_length_b 6.34201900\n_cell_length_c 21.97284300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y12\n_cell_volume 790.543846515\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.750000 0.333334 0.000000 1\n Y Y2 1 0.750000 0.833334 0.083333 1\n Y Y3 1 0.250000 0.666666 0.000000 1\n Y Y4 1 0.250000 0.166666 0.083333 1\n Y Y5 1 0.750000 0.333334 0.166667 1\n Y Y6 1 0.750000 0.833334 0.250000 1\n Y Y7 1 0.250000 0.666666 0.166667 1\n Y Y8 1 0.250000 0.166666 0.250000 1\n Y Y9 1 0.750000 0.333334 0.333333 1\n Y Y10 1 0.750000 0.833334 0.416667 1\n Y Y11 1 0.250000 0.666666 0.333333 1\n Y Y12 1 0.250000 0.166666 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.67299200\n_cell_length_b 6.34201900\n_cell_length_c 21.97284300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y12\n_cell_volume 790.543846515\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.750000 0.317054 0.004244 1\n Y Y2 1 0.750000 0.824489 0.085683 1\n Y Y3 1 0.250000 0.682946 0.004244 1\n Y Y4 1 0.250000 0.175511 0.085683 1\n Y Y5 1 0.750000 0.329265 0.165157 1\n Y Y6 1 0.750000 0.829265 0.251510 1\n Y Y7 1 0.250000 0.670735 0.165157 1\n Y Y8 1 0.250000 0.170735 0.251510 1\n Y Y9 1 0.750000 0.324489 0.330983 1\n Y Y10 1 0.750000 0.817054 0.412423 1\n Y Y11 1 0.250000 0.675511 0.330983 1\n Y Y12 1 0.250000 0.182946 0.412423 1\n", "surface_energy": 1.0193768406091037, "surface_energy_EV_PER_ANG2": 0.0636245009482041, "tasks": { "OUC": 99, "slab": 145 } }, { "area_fraction": 0.023279100416067934, "initial_structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.67295300\n_cell_length_b 9.68957983\n_cell_length_c 21.96787400\n_cell_angle_alpha 79.10962499\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y18\n_cell_volume 1185.79449622\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.750000 0.555551 0.037037 1\n Y Y2 1 0.750000 0.222217 0.148149 1\n Y Y3 1 0.750000 0.888884 0.092593 1\n Y Y4 1 0.250000 0.777783 0.018518 1\n Y Y5 1 0.250000 0.444449 0.129629 1\n Y Y6 1 0.250000 0.111116 0.074074 1\n Y Y7 1 0.750000 0.555551 0.203704 1\n Y Y8 1 0.750000 0.222217 0.314815 1\n Y Y9 1 0.750000 0.888884 0.259260 1\n Y Y10 1 0.250000 0.777783 0.185185 1\n Y Y11 1 0.250000 0.444449 0.296296 1\n Y Y12 1 0.250000 0.111116 0.240740 1\n Y Y13 1 0.750000 0.555551 0.370371 1\n Y Y14 1 0.750000 0.222217 0.481482 1\n Y Y15 1 0.750000 0.888884 0.425926 1\n Y Y16 1 0.250000 0.777783 0.351851 1\n Y Y17 1 0.250000 0.444449 0.462963 1\n Y Y18 1 0.250000 0.111116 0.407407 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.67295300\n_cell_length_b 9.68957983\n_cell_length_c 21.96787400\n_cell_angle_alpha 79.10962499\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y18\n_cell_volume 1185.79449622\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.750000 0.530091 0.044908 1\n Y Y2 1 0.750000 0.215946 0.154331 1\n Y Y3 1 0.750000 0.879172 0.092875 1\n Y Y4 1 0.250000 0.764515 0.024523 1\n Y Y5 1 0.250000 0.444767 0.133888 1\n Y Y6 1 0.250000 0.124056 0.073670 1\n Y Y7 1 0.750000 0.554368 0.201877 1\n Y Y8 1 0.750000 0.213572 0.318875 1\n Y Y9 1 0.750000 0.887698 0.258315 1\n Y Y10 1 0.250000 0.786428 0.181125 1\n Y Y11 1 0.250000 0.445632 0.298123 1\n Y Y12 1 0.250000 0.112301 0.241685 1\n Y Y13 1 0.750000 0.555233 0.366112 1\n Y Y14 1 0.750000 0.235485 0.475477 1\n Y Y15 1 0.750000 0.875944 0.426330 1\n Y Y16 1 0.250000 0.784054 0.345669 1\n Y Y17 1 0.250000 0.469909 0.455092 1\n Y Y18 1 0.250000 0.120828 0.407125 1\n", "surface_energy": 1.024963123395476, "surface_energy_EV_PER_ANG2": 0.06397316931134456, "tasks": { "OUC": 101, "slab": 141 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66184629\n_cell_length_b 11.92271132\n_cell_length_c 25.36617616\n_cell_angle_alpha 105.42304741\n_cell_angle_beta 90.00000244\n_cell_angle_gamma 81.16636153\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y16\n_cell_volume 1053.95058107\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.437500 0.125000 0.057293 1\n Y Y2 1 0.187500 0.625000 0.119793 1\n Y Y3 1 0.937500 0.125000 0.182293 1\n Y Y4 1 0.687500 0.625000 0.244793 1\n Y Y5 1 0.812500 0.375000 0.130207 1\n Y Y6 1 0.562500 0.875000 0.192707 1\n Y Y7 1 0.312500 0.375000 0.005207 1\n Y Y8 1 0.062500 0.875000 0.067707 1\n Y Y9 1 0.437500 0.125000 0.307293 1\n Y Y10 1 0.187500 0.625000 0.369793 1\n Y Y11 1 0.937500 0.125000 0.432293 1\n Y Y12 1 0.687500 0.625000 0.494793 1\n Y Y13 1 0.812500 0.375000 0.380207 1\n Y Y14 1 0.562500 0.875000 0.442707 1\n Y Y15 1 0.312500 0.375000 0.255207 1\n Y Y16 1 0.062500 0.875000 0.317707 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66184629\n_cell_length_b 11.92271132\n_cell_length_c 25.36617616\n_cell_angle_alpha 105.42304741\n_cell_angle_beta 90.00000244\n_cell_angle_gamma 81.16636153\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y16\n_cell_volume 1053.95058107\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.437980 0.124040 0.061815 1\n Y Y2 1 0.185797 0.628407 0.123879 1\n Y Y3 1 0.938264 0.123472 0.181266 1\n Y Y4 1 0.687794 0.624412 0.245799 1\n Y Y5 1 0.813809 0.372383 0.129389 1\n Y Y6 1 0.562195 0.875610 0.192359 1\n Y Y7 1 0.306800 0.386400 0.016181 1\n Y Y8 1 0.063706 0.872588 0.072353 1\n Y Y9 1 0.437805 0.124390 0.307641 1\n Y Y10 1 0.186191 0.627617 0.370611 1\n Y Y11 1 0.936294 0.127412 0.427647 1\n Y Y12 1 0.693200 0.613600 0.483819 1\n Y Y13 1 0.814203 0.371593 0.376121 1\n Y Y14 1 0.562020 0.875960 0.438185 1\n Y Y15 1 0.312206 0.375588 0.254201 1\n Y Y16 1 0.061736 0.876528 0.318734 1\n", "surface_energy": 1.157261617288542, "surface_energy_EV_PER_ANG2": 0.07223059219444217, "tasks": { "OUC": 111, "slab": 128 } }, { "area_fraction": 0.03174362054867377, "initial_structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.33968812\n_cell_length_b 6.75393789\n_cell_length_c 37.04037715\n_cell_angle_alpha 85.06166746\n_cell_angle_beta 89.99999919\n_cell_angle_gamma 89.99999826\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y24\n_cell_volume 1580.10236552\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.333353 0.166667 0.145833 1\n Y Y2 1 0.833353 0.000000 0.187500 1\n Y Y3 1 0.333353 0.500000 0.062500 1\n Y Y4 1 0.333353 0.833333 0.229167 1\n Y Y5 1 0.833353 0.333333 0.104167 1\n Y Y6 1 0.833353 0.666667 0.020833 1\n Y Y7 1 0.166647 0.000000 0.062500 1\n Y Y8 1 0.666647 0.833333 0.104167 1\n Y Y9 1 0.166647 0.333333 0.229167 1\n Y Y10 1 0.166647 0.666667 0.145833 1\n Y Y11 1 0.666647 0.166667 0.020833 1\n Y Y12 1 0.666647 0.500000 0.187500 1\n Y Y13 1 0.333353 0.166667 0.395833 1\n Y Y14 1 0.833353 0.000000 0.437500 1\n Y Y15 1 0.333353 0.500000 0.312500 1\n Y Y16 1 0.333353 0.833333 0.479167 1\n Y Y17 1 0.833353 0.333333 0.354167 1\n Y Y18 1 0.833353 0.666667 0.270833 1\n Y Y19 1 0.166647 0.000000 0.312500 1\n Y Y20 1 0.666647 0.833333 0.354167 1\n Y Y21 1 0.166647 0.333333 0.479167 1\n Y Y22 1 0.166647 0.666667 0.395833 1\n Y Y23 1 0.666647 0.166667 0.270833 1\n Y Y24 1 0.666647 0.500000 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.33968812\n_cell_length_b 6.75393789\n_cell_length_c 37.04037715\n_cell_angle_alpha 85.06166746\n_cell_angle_beta 89.99999919\n_cell_angle_gamma 89.99999826\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y24\n_cell_volume 1580.10236552\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.333553 0.169577 0.145664 1\n Y Y2 1 0.834348 0.998561 0.187483 1\n Y Y3 1 0.342817 0.505705 0.063476 1\n Y Y4 1 0.333077 0.833489 0.229149 1\n Y Y5 1 0.832225 0.337279 0.104291 1\n Y Y6 1 0.838736 0.651864 0.026191 1\n Y Y7 1 0.157183 0.005705 0.063476 1\n Y Y8 1 0.667775 0.837279 0.104291 1\n Y Y9 1 0.166923 0.333489 0.229149 1\n Y Y10 1 0.166447 0.669577 0.145664 1\n Y Y11 1 0.661264 0.151864 0.026191 1\n Y Y12 1 0.665652 0.498561 0.187483 1\n Y Y13 1 0.332225 0.162721 0.395709 1\n Y Y14 1 0.842817 0.994295 0.436524 1\n Y Y15 1 0.334348 0.501439 0.312517 1\n Y Y16 1 0.338736 0.848136 0.473809 1\n Y Y17 1 0.833553 0.330423 0.354336 1\n Y Y18 1 0.833077 0.666511 0.270851 1\n Y Y19 1 0.165652 0.001439 0.312517 1\n Y Y20 1 0.666447 0.830423 0.354336 1\n Y Y21 1 0.161264 0.348136 0.473809 1\n Y Y22 1 0.167775 0.662721 0.395709 1\n Y Y23 1 0.666923 0.166511 0.270851 1\n Y Y24 1 0.657183 0.494295 0.436524 1\n", "surface_energy": 1.0771025037819653, "surface_energy_EV_PER_ANG2": 0.06722745361984109, "tasks": { "OUC": 109, "slab": 1278 } }, { "area_fraction": 0.180096158731993, "initial_structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66152194\n_cell_length_b 5.67318000\n_cell_length_c 29.29217789\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99999482\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y8\n_cell_volume 526.951349844\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.666667 0.250000 0.041667 1\n Y Y2 1 0.333333 0.750000 0.083333 1\n Y Y3 1 0.666667 0.250000 0.166667 1\n Y Y4 1 0.333333 0.750000 0.208333 1\n Y Y5 1 0.666667 0.250000 0.291667 1\n Y Y6 1 0.333333 0.750000 0.333333 1\n Y Y7 1 0.666667 0.250000 0.416667 1\n Y Y8 1 0.333333 0.750000 0.458333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66152194\n_cell_length_b 5.67318000\n_cell_length_c 29.29217789\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99999482\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y8\n_cell_volume 526.951349844\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.681298 0.250000 0.045325 1\n Y Y2 1 0.353366 0.750000 0.088341 1\n Y Y3 1 0.657363 0.250000 0.164341 1\n Y Y4 1 0.330095 0.750000 0.207523 1\n Y Y5 1 0.669905 0.250000 0.292477 1\n Y Y6 1 0.342637 0.750000 0.335659 1\n Y Y7 1 0.646634 0.250000 0.411659 1\n Y Y8 1 0.318702 0.750000 0.454675 1\n", "surface_energy": 0.9612992419742985, "surface_energy_EV_PER_ANG2": 0.059999582191759104, "tasks": { "OUC": 103, "slab": 139 } }, { "area_fraction": 0.009672167868323372, "initial_structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.75067599\n_cell_length_b 8.50734891\n_cell_length_c 21.15653162\n_cell_angle_alpha 86.15347363\n_cell_angle_beta 87.84564156\n_cell_angle_gamma 77.86353562\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y18\n_cell_volume 1184.85130692\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.032399 0.805563 0.912036 1\n Y Y2 1 0.421289 0.472229 0.856481 1\n Y Y3 1 0.643511 0.138896 0.967592 1\n Y Y4 1 0.523156 0.861104 0.865741 1\n Y Y5 1 0.745378 0.527771 0.976853 1\n Y Y6 1 0.134267 0.194437 0.921297 1\n Y Y7 1 0.199066 0.805563 0.745370 1\n Y Y8 1 0.587956 0.472229 0.689814 1\n Y Y9 1 0.810177 0.138896 0.800925 1\n Y Y10 1 0.689823 0.861104 0.699075 1\n Y Y11 1 0.912044 0.527771 0.810186 1\n Y Y12 1 0.300934 0.194437 0.754630 1\n Y Y13 1 0.365733 0.805563 0.578703 1\n Y Y14 1 0.754622 0.472229 0.523147 1\n Y Y15 1 0.976844 0.138896 0.634259 1\n Y Y16 1 0.856489 0.861104 0.532408 1\n Y Y17 1 0.078711 0.527771 0.643519 1\n Y Y18 1 0.467601 0.194437 0.587964 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.75067599\n_cell_length_b 8.50734891\n_cell_length_c 21.15653162\n_cell_angle_alpha 86.15347363\n_cell_angle_beta 87.84564156\n_cell_angle_gamma 77.86353562\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y18\n_cell_volume 1184.85130692\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.052378 0.801316 0.913514 1\n Y Y2 1 0.418063 0.471003 0.850258 1\n Y Y3 1 0.644571 0.133541 0.959995 1\n Y Y4 1 0.528174 0.867909 0.860276 1\n Y Y5 1 0.679207 0.551620 0.967119 1\n Y Y6 1 0.123682 0.216887 0.920907 1\n Y Y7 1 0.198203 0.805976 0.744077 1\n Y Y8 1 0.595685 0.465172 0.687489 1\n Y Y9 1 0.821282 0.136934 0.803843 1\n Y Y10 1 0.678718 0.863066 0.696157 1\n Y Y11 1 0.904315 0.534828 0.812511 1\n Y Y12 1 0.301797 0.194024 0.755923 1\n Y Y13 1 0.376318 0.783113 0.579093 1\n Y Y14 1 0.820793 0.448380 0.532881 1\n Y Y15 1 0.971826 0.132091 0.639724 1\n Y Y16 1 0.855429 0.866459 0.540005 1\n Y Y17 1 0.081937 0.528997 0.649742 1\n Y Y18 1 0.447622 0.198684 0.586486 1\n", "surface_energy": 1.0641629369620118, "surface_energy_EV_PER_ANG2": 0.0664198293452759, "tasks": { "OUC": 107, "slab": 130 } }, { "area_fraction": 0.1133799007854487, "initial_structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66152194\n_cell_length_b 3.66152194\n_cell_length_c 22.69275900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999893\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y4\n_cell_volume 263.476095557\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.333333 0.666667 0.062500 1\n Y Y2 1 0.666667 0.333333 0.187500 1\n Y Y3 1 0.333333 0.666667 0.312500 1\n Y Y4 1 0.666667 0.333333 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66152194\n_cell_length_b 3.66152194\n_cell_length_c 22.69275900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999893\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y4\n_cell_volume 263.476095557\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.333333 0.666667 0.063955 1\n Y Y2 1 0.666667 0.333333 0.186353 1\n Y Y3 1 0.333333 0.666667 0.313647 1\n Y Y4 1 0.666667 0.333333 0.436045 1\n", "surface_energy": 1.004412389702234, "surface_energy_EV_PER_ANG2": 0.06269049334376943, "tasks": { "OUC": 110, "slab": 1267 } }, { "area_fraction": 0.44043666456443853, "initial_structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66078988\n_cell_length_b 6.75249936\n_cell_length_c 25.37230762\n_cell_angle_alpha 118.01375430\n_cell_angle_beta 89.99999420\n_cell_angle_gamma 74.27210106\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y8\n_cell_volume 526.958871613\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.375000 0.250000 0.072929 1\n Y Y2 1 0.875000 0.250000 0.197929 1\n Y Y3 1 0.625000 0.750000 0.177071 1\n Y Y4 1 0.125000 0.750000 0.052071 1\n Y Y5 1 0.375000 0.250000 0.322929 1\n Y Y6 1 0.875000 0.250000 0.447929 1\n Y Y7 1 0.625000 0.750000 0.427071 1\n Y Y8 1 0.125000 0.750000 0.302071 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66078988\n_cell_length_b 6.75249936\n_cell_length_c 25.37230762\n_cell_angle_alpha 118.01375430\n_cell_angle_beta 89.99999420\n_cell_angle_gamma 74.27210106\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y8\n_cell_volume 526.958871613\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.374747 0.250506 0.077246 1\n Y Y2 1 0.875811 0.248378 0.198022 1\n Y Y3 1 0.627760 0.744479 0.175228 1\n Y Y4 1 0.118512 0.762976 0.059315 1\n Y Y5 1 0.372240 0.255521 0.324772 1\n Y Y6 1 0.881488 0.237024 0.440685 1\n Y Y7 1 0.625253 0.749494 0.422754 1\n Y Y8 1 0.124189 0.751622 0.301978 1\n", "surface_energy": 0.9842037152542131, "surface_energy_EV_PER_ANG2": 0.06142916703601089, "tasks": { "OUC": 102, "slab": 138 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.34152300\n_cell_length_b 11.92265711\n_cell_length_c 21.97094400\n_cell_angle_alpha 98.83362499\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.57693767\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y24\n_cell_volume 1580.9037563\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.854170 0.625000 0.135417 1\n Y Y2 1 0.104170 0.125000 0.093750 1\n Y Y3 1 0.604170 0.125000 0.010417 1\n Y Y4 1 0.354170 0.625000 0.052083 1\n Y Y5 1 0.395830 0.875000 0.156250 1\n Y Y6 1 0.645830 0.375000 0.114583 1\n Y Y7 1 0.145830 0.375000 0.031250 1\n Y Y8 1 0.895830 0.875000 0.072917 1\n Y Y9 1 0.854170 0.625000 0.302083 1\n Y Y10 1 0.104170 0.125000 0.260417 1\n Y Y11 1 0.604170 0.125000 0.177083 1\n Y Y12 1 0.354170 0.625000 0.218750 1\n Y Y13 1 0.395830 0.875000 0.322917 1\n Y Y14 1 0.645830 0.375000 0.281250 1\n Y Y15 1 0.145830 0.375000 0.197917 1\n Y Y16 1 0.895830 0.875000 0.239583 1\n Y Y17 1 0.854170 0.625000 0.468750 1\n Y Y18 1 0.104170 0.125000 0.427083 1\n Y Y19 1 0.604170 0.125000 0.343750 1\n Y Y20 1 0.354170 0.625000 0.385417 1\n Y Y21 1 0.395830 0.875000 0.489583 1\n Y Y22 1 0.645830 0.375000 0.447917 1\n Y Y23 1 0.145830 0.375000 0.364583 1\n Y Y24 1 0.895830 0.875000 0.406250 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.34152300\n_cell_length_b 11.92265711\n_cell_length_c 21.97094400\n_cell_angle_alpha 98.83362499\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.57693767\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y24\n_cell_volume 1580.9037563\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.864939 0.626163 0.140136 1\n Y Y2 1 0.105366 0.123018 0.093535 1\n Y Y3 1 0.601034 0.152648 0.019318 1\n Y Y4 1 0.388593 0.617897 0.055370 1\n Y Y5 1 0.388455 0.874058 0.157992 1\n Y Y6 1 0.641516 0.378018 0.120547 1\n Y Y7 1 0.115231 0.384909 0.036478 1\n Y Y8 1 0.872403 0.870293 0.074764 1\n Y Y9 1 0.854125 0.627374 0.303917 1\n Y Y10 1 0.107727 0.124036 0.261068 1\n Y Y11 1 0.610973 0.122638 0.175056 1\n Y Y12 1 0.355563 0.625941 0.217404 1\n Y Y13 1 0.389027 0.877362 0.324944 1\n Y Y14 1 0.644437 0.374059 0.282596 1\n Y Y15 1 0.145875 0.372626 0.196083 1\n Y Y16 1 0.892273 0.875964 0.238932 1\n Y Y17 1 0.884769 0.615091 0.463522 1\n Y Y18 1 0.127597 0.129707 0.425236 1\n Y Y19 1 0.611545 0.125942 0.342008 1\n Y Y20 1 0.358484 0.621982 0.379453 1\n Y Y21 1 0.398966 0.847352 0.480682 1\n Y Y22 1 0.611407 0.382103 0.444630 1\n Y Y23 1 0.135061 0.373837 0.359864 1\n Y Y24 1 0.894634 0.876982 0.406465 1\n", "surface_energy": 1.0754430192718545, "surface_energy_EV_PER_ANG2": 0.06712387673876932, "tasks": { "OUC": 105, "slab": 136 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.68779476\n_cell_length_b 6.75337639\n_cell_length_c 35.42127995\n_cell_angle_alpha 86.13156729\n_cell_angle_beta 89.98033087\n_cell_angle_gamma 65.78141493\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y32\n_cell_volume 2107.71643689\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.520820 0.427090 0.338545 1\n Y Y2 1 0.520820 0.927090 0.088545 1\n Y Y3 1 0.145820 0.489590 0.369795 1\n Y Y4 1 0.145820 0.989590 0.119795 1\n Y Y5 1 0.895820 0.364590 0.307295 1\n Y Y6 1 0.895820 0.864590 0.057295 1\n Y Y7 1 0.770820 0.552090 0.401045 1\n Y Y8 1 0.770820 0.052090 0.151045 1\n Y Y9 1 0.395820 0.614590 0.432295 1\n Y Y10 1 0.395820 0.114590 0.182295 1\n Y Y11 1 0.020820 0.677090 0.463545 1\n Y Y12 1 0.020820 0.177090 0.213545 1\n Y Y13 1 0.645820 0.739590 0.494795 1\n Y Y14 1 0.645820 0.239590 0.244795 1\n Y Y15 1 0.270820 0.302090 0.276045 1\n Y Y16 1 0.270820 0.802090 0.026045 1\n Y Y17 1 0.854180 0.010410 0.380205 1\n Y Y18 1 0.854180 0.510410 0.130205 1\n Y Y19 1 0.479180 0.072910 0.411455 1\n Y Y20 1 0.479180 0.572910 0.161455 1\n Y Y21 1 0.229180 0.947910 0.348955 1\n Y Y22 1 0.229180 0.447910 0.098955 1\n Y Y23 1 0.104180 0.135410 0.442705 1\n Y Y24 1 0.104180 0.635410 0.192705 1\n Y Y25 1 0.729180 0.197910 0.473955 1\n Y Y26 1 0.729180 0.697910 0.223955 1\n Y Y27 1 0.354180 0.760410 0.255205 1\n Y Y28 1 0.354180 0.260410 0.005205 1\n Y Y29 1 0.979180 0.822910 0.286455 1\n Y Y30 1 0.979180 0.322910 0.036455 1\n Y Y31 1 0.604180 0.885410 0.317705 1\n Y Y32 1 0.604180 0.385410 0.067705 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.68779476\n_cell_length_b 6.75337639\n_cell_length_c 35.42127995\n_cell_angle_alpha 86.13156729\n_cell_angle_beta 89.98033087\n_cell_angle_gamma 65.78141493\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y32\n_cell_volume 2107.71643689\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.523048 0.426549 0.338589 1\n Y Y2 1 0.519318 0.931593 0.092543 1\n Y Y3 1 0.145014 0.490191 0.370414 1\n Y Y4 1 0.141723 0.989785 0.119057 1\n Y Y5 1 0.898068 0.363352 0.307300 1\n Y Y6 1 0.886737 0.874391 0.057824 1\n Y Y7 1 0.770904 0.552890 0.401878 1\n Y Y8 1 0.767751 0.056504 0.150372 1\n Y Y9 1 0.400236 0.593912 0.431228 1\n Y Y10 1 0.393878 0.116715 0.183074 1\n Y Y11 1 0.003497 0.683988 0.462077 1\n Y Y12 1 0.019787 0.177261 0.213744 1\n Y Y13 1 0.613625 0.775678 0.487182 1\n Y Y14 1 0.646632 0.239271 0.244609 1\n Y Y15 1 0.271020 0.301424 0.275967 1\n Y Y16 1 0.263523 0.800451 0.030644 1\n Y Y17 1 0.858277 0.010215 0.380943 1\n Y Y18 1 0.854986 0.509809 0.129586 1\n Y Y19 1 0.480682 0.068407 0.407457 1\n Y Y20 1 0.476952 0.573451 0.161411 1\n Y Y21 1 0.232249 0.943496 0.349628 1\n Y Y22 1 0.229096 0.447110 0.098122 1\n Y Y23 1 0.113263 0.125609 0.442176 1\n Y Y24 1 0.101932 0.636648 0.192700 1\n Y Y25 1 0.736477 0.199549 0.469356 1\n Y Y26 1 0.728980 0.698576 0.224033 1\n Y Y27 1 0.353368 0.760729 0.255391 1\n Y Y28 1 0.386375 0.224322 0.012818 1\n Y Y29 1 0.980213 0.822739 0.286256 1\n Y Y30 1 0.996503 0.316012 0.037923 1\n Y Y31 1 0.606122 0.883285 0.316926 1\n Y Y32 1 0.599764 0.406088 0.068772 1\n", "surface_energy": 1.0858283984263706, "surface_energy_EV_PER_ANG2": 0.06777208115105433, "tasks": { "OUC": 108, "slab": 133 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.34128100\n_cell_length_b 6.75132296\n_cell_length_c 21.96216200\n_cell_angle_alpha 105.72882866\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 61.98955296\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y12\n_cell_volume 790.006197538\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.041692 0.250000 0.104167 1\n Y Y2 1 0.541692 0.250000 0.020833 1\n Y Y3 1 0.458308 0.750000 0.145833 1\n Y Y4 1 0.958308 0.750000 0.062500 1\n Y Y5 1 0.041692 0.250000 0.270833 1\n Y Y6 1 0.541692 0.250000 0.187500 1\n Y Y7 1 0.458308 0.750000 0.312500 1\n Y Y8 1 0.958308 0.750000 0.229167 1\n Y Y9 1 0.041692 0.250000 0.437500 1\n Y Y10 1 0.541692 0.250000 0.354167 1\n Y Y11 1 0.458308 0.750000 0.479167 1\n Y Y12 1 0.958308 0.750000 0.395833 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.34128100\n_cell_length_b 6.75132296\n_cell_length_c 21.96216200\n_cell_angle_alpha 105.72882866\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 61.98955296\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y12\n_cell_volume 790.006197538\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.059300 0.228244 0.102320 1\n Y Y2 1 0.542746 0.305988 0.031486 1\n Y Y3 1 0.453589 0.761380 0.152971 1\n Y Y4 1 0.921116 0.750682 0.065893 1\n Y Y5 1 0.035171 0.261077 0.274090 1\n Y Y6 1 0.552392 0.246868 0.185416 1\n Y Y7 1 0.447608 0.753132 0.314584 1\n Y Y8 1 0.964829 0.738923 0.225910 1\n Y Y9 1 0.078884 0.249318 0.434107 1\n Y Y10 1 0.546411 0.238620 0.347029 1\n Y Y11 1 0.457254 0.694012 0.468514 1\n Y Y12 1 0.940700 0.771756 0.397680 1\n", "surface_energy": 1.1141635673302348, "surface_energy_EV_PER_ANG2": 0.06954062337113676, "tasks": { "OUC": 100, "slab": 137 } }, { "area_fraction": 0.12529118779446102, "initial_structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65984324\n_cell_length_b 9.26316416\n_cell_length_c 34.03803829\n_cell_angle_alpha 95.84797228\n_cell_angle_beta 89.99999503\n_cell_angle_gamma 66.72801445\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y16\n_cell_volume 1053.52223829\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.208343 0.791657 0.114586 1\n Y Y2 1 0.458343 0.041657 0.052086 1\n Y Y3 1 0.958343 0.541657 0.177086 1\n Y Y4 1 0.708343 0.291657 0.239586 1\n Y Y5 1 0.541657 0.958343 0.197914 1\n Y Y6 1 0.791657 0.208343 0.135414 1\n Y Y7 1 0.291657 0.708343 0.010414 1\n Y Y8 1 0.041657 0.458343 0.072914 1\n Y Y9 1 0.208343 0.791657 0.364586 1\n Y Y10 1 0.458343 0.041657 0.302086 1\n Y Y11 1 0.958343 0.541657 0.427086 1\n Y Y12 1 0.708343 0.291657 0.489586 1\n Y Y13 1 0.541657 0.958343 0.447914 1\n Y Y14 1 0.791657 0.208343 0.385414 1\n Y Y15 1 0.291657 0.708343 0.260414 1\n Y Y16 1 0.041657 0.458343 0.322914 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65984324\n_cell_length_b 9.26316416\n_cell_length_c 34.03803829\n_cell_angle_alpha 95.84797228\n_cell_angle_beta 89.99999503\n_cell_angle_gamma 66.72801445\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y16\n_cell_volume 1053.52223829\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.208564 0.791436 0.114816 1\n Y Y2 1 0.471626 0.028374 0.053025 1\n Y Y3 1 0.959183 0.540817 0.178151 1\n Y Y4 1 0.709696 0.290304 0.239303 1\n Y Y5 1 0.541150 0.958850 0.197976 1\n Y Y6 1 0.793949 0.206051 0.134424 1\n Y Y7 1 0.305042 0.694958 0.016850 1\n Y Y8 1 0.038746 0.461254 0.074985 1\n Y Y9 1 0.206051 0.793949 0.365576 1\n Y Y10 1 0.458850 0.041150 0.302024 1\n Y Y11 1 0.961254 0.538746 0.425015 1\n Y Y12 1 0.694958 0.305042 0.483150 1\n Y Y13 1 0.528374 0.971626 0.446975 1\n Y Y14 1 0.791436 0.208564 0.385184 1\n Y Y15 1 0.290304 0.709696 0.260697 1\n Y Y16 1 0.040817 0.459183 0.321849 1\n", "surface_energy": 1.0692230492502344, "surface_energy_EV_PER_ANG2": 0.06673565672751039, "tasks": { "OUC": 114, "slab": 131 } } ], "weighted_surface_energy": 1.0003700207292587, "weighted_surface_energy_EV_PER_ANG2": 0.062438188505844754 }, { "e_above_hull": 0, "material_id": "mp-75", "polymorph": 0, "pretty_formula": "Nb", "shape_factor": 5.004551775093874, "spacegroup": { "number": 229, "symbol": "Im-3m" }, "surface_anisotropy": 0.045613713628177066, "surfaces": [ { "area_fraction": 0.09459303591216159, "initial_structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32321800\n_cell_length_b 11.97761527\n_cell_length_c 23.95523053\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb26\n_cell_volume 953.519425555\n_cell_formula_units_Z 26\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.000000 0.384614 0.461538 1\n Nb Nb2 1 0.000000 0.153845 0.384616 1\n Nb Nb3 1 0.000000 0.769231 0.423078 1\n Nb Nb4 1 0.000000 0.538463 0.346154 1\n Nb Nb5 1 0.000000 0.307692 0.269231 1\n Nb Nb6 1 0.000000 0.076923 0.192307 1\n Nb Nb7 1 0.000000 0.923077 0.307693 1\n Nb Nb8 1 0.000000 0.692308 0.230769 1\n Nb Nb9 1 0.000000 0.461537 0.153846 1\n Nb Nb10 1 0.000000 0.230769 0.076922 1\n Nb Nb11 1 0.000000 0.000000 0.500000 1\n Nb Nb12 1 0.000000 0.846155 0.115384 1\n Nb Nb13 1 0.000000 0.615386 0.038462 1\n Nb Nb14 1 0.500000 0.346155 0.365384 1\n Nb Nb15 1 0.500000 0.115386 0.288462 1\n Nb Nb16 1 0.500000 0.730769 0.326922 1\n Nb Nb17 1 0.500000 0.500000 0.250000 1\n Nb Nb18 1 0.500000 0.269231 0.173078 1\n Nb Nb19 1 0.500000 0.038463 0.096154 1\n Nb Nb20 1 0.500000 0.884614 0.211538 1\n Nb Nb21 1 0.500000 0.653845 0.134616 1\n Nb Nb22 1 0.500000 0.423077 0.057693 1\n Nb Nb23 1 0.500000 0.192308 0.480769 1\n Nb Nb24 1 0.500000 0.961537 0.403846 1\n Nb Nb25 1 0.500000 0.807692 0.019231 1\n Nb Nb26 1 0.500000 0.576923 0.442307 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32321800\n_cell_length_b 11.97761527\n_cell_length_c 23.95523053\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb26\n_cell_volume 953.519425555\n_cell_formula_units_Z 26\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.000000 0.382707 0.455843 1\n Nb Nb2 1 0.000000 0.153470 0.382430 1\n Nb Nb3 1 0.000000 0.759067 0.423903 1\n Nb Nb4 1 0.000000 0.538902 0.346652 1\n Nb Nb5 1 0.000000 0.307299 0.269229 1\n Nb Nb6 1 1.000000 0.078398 0.190403 1\n Nb Nb7 1 0.000000 0.921221 0.307598 1\n Nb Nb8 1 1.000000 0.693498 0.232956 1\n Nb Nb9 1 1.000000 0.461621 0.155478 1\n Nb Nb10 1 1.000000 0.235639 0.078277 1\n Nb Nb11 1 1.000000 0.009191 0.487962 1\n Nb Nb12 1 1.000000 0.847908 0.115850 1\n Nb Nb13 1 0.000000 0.615795 0.043755 1\n Nb Nb14 1 0.500000 0.346099 0.363745 1\n Nb Nb15 1 0.500000 0.114210 0.286274 1\n Nb Nb16 1 0.500000 0.729283 0.328836 1\n Nb Nb17 1 0.500000 0.500387 0.249994 1\n Nb Nb18 1 0.500000 0.268792 0.172573 1\n Nb Nb19 1 0.500000 0.048609 0.095338 1\n Nb Nb20 1 0.500000 0.886465 0.211656 1\n Nb Nb21 1 0.500000 0.654232 0.136806 1\n Nb Nb22 1 0.500000 0.425005 0.063369 1\n Nb Nb23 1 0.500000 0.191892 0.475464 1\n Nb Nb24 1 0.500000 0.959779 0.403392 1\n Nb Nb25 1 0.500000 0.798509 0.031265 1\n Nb Nb26 1 0.500000 0.572024 0.440951 1\n", "surface_energy": 2.1900813352715334, "surface_energy_EV_PER_ANG2": 0.13669413159255892, "tasks": { "OUC": 715, "slab": 748 } }, { "area_fraction": 0.5269123111756715, "initial_structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.87681342\n_cell_length_b 2.87681342\n_cell_length_c 28.18670465\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.47004979\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb6\n_cell_volume 219.93511366\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.500000 0.500000 0.916667 1\n Nb Nb2 1 0.000000 0.000000 0.000000 1\n Nb Nb3 1 0.500000 0.500000 0.750000 1\n Nb Nb4 1 0.000000 0.000000 0.833333 1\n Nb Nb5 1 0.500000 0.500000 0.583333 1\n Nb Nb6 1 0.000000 0.000000 0.666667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.87681342\n_cell_length_b 2.87681342\n_cell_length_c 28.18670465\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.47004979\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb6\n_cell_volume 219.93511366\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.500000 0.500000 0.916498 1\n Nb Nb2 1 0.000000 0.000000 0.996325 1\n Nb Nb3 1 0.500000 0.500000 0.750403 1\n Nb Nb4 1 0.000000 0.000000 0.832930 1\n Nb Nb5 1 0.500000 0.500000 0.587008 1\n Nb Nb6 1 0.000000 0.000000 0.666836 1\n", "surface_energy": 2.0738375310754074, "surface_energy_EV_PER_ANG2": 0.1294387636700544, "tasks": { "OUC": 231, "slab": 539 } }, { "area_fraction": 0.08931300823468034, "initial_structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32210100\n_cell_length_b 5.50969861\n_cell_length_c 21.01340241\n_cell_angle_alpha 89.99999753\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.54636504\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb10\n_cell_volume 366.729282532\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.700000 0.400000 0.450000 1\n Nb Nb2 1 0.400000 0.800000 0.400000 1\n Nb Nb3 1 0.100000 0.200000 0.350000 1\n Nb Nb4 1 0.800000 0.600000 0.300000 1\n Nb Nb5 1 0.500000 0.000000 0.250000 1\n Nb Nb6 1 0.200000 0.400000 0.200000 1\n Nb Nb7 1 0.900000 0.800000 0.150000 1\n Nb Nb8 1 0.600000 0.200000 0.100000 1\n Nb Nb9 1 0.300000 0.600000 0.050000 1\n Nb Nb10 1 0.000000 0.000000 0.000000 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32210100\n_cell_length_b 5.50969861\n_cell_length_c 21.01340241\n_cell_angle_alpha 89.99999753\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.54636504\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb10\n_cell_volume 366.729282532\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.691864 0.383729 0.439866 1\n Nb Nb2 1 0.386895 0.773789 0.400808 1\n Nb Nb3 1 0.096389 0.192778 0.350390 1\n Nb Nb4 1 0.796088 0.592176 0.300887 1\n Nb Nb5 1 0.497198 0.994396 0.249776 1\n Nb Nb6 1 0.202802 0.405604 0.200224 1\n Nb Nb7 1 0.903912 0.807824 0.149113 1\n Nb Nb8 1 0.603611 0.207222 0.099610 1\n Nb Nb9 1 0.313105 0.626211 0.049192 1\n Nb Nb10 1 0.008136 0.016271 0.010134 1\n", "surface_energy": 2.283099918395742, "surface_energy_EV_PER_ANG2": 0.142499895167343, "tasks": { "OUC": 694, "slab": 721 } }, { "area_fraction": 0.05875913864375425, "initial_structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32282900\n_cell_length_b 7.42768787\n_cell_length_c 29.71075149\n_cell_angle_alpha 90.00000431\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb20\n_cell_volume 733.289175942\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.000000 0.600000 0.200000 1\n Nb Nb2 1 0.000000 0.200000 0.150000 1\n Nb Nb3 1 0.000000 0.800000 0.100000 1\n Nb Nb4 1 0.000000 0.400000 0.050000 1\n Nb Nb5 1 0.000000 0.000000 0.000000 1\n Nb Nb6 1 0.500000 0.500000 0.125000 1\n Nb Nb7 1 0.500000 0.100000 0.075000 1\n Nb Nb8 1 0.500000 0.700000 0.025000 1\n Nb Nb9 1 0.500000 0.300000 0.225000 1\n Nb Nb10 1 0.500000 0.900000 0.175000 1\n Nb Nb11 1 0.000000 0.600000 0.450000 1\n Nb Nb12 1 0.000000 0.200000 0.400000 1\n Nb Nb13 1 0.000000 0.800000 0.350000 1\n Nb Nb14 1 0.000000 0.400000 0.300000 1\n Nb Nb15 1 0.000000 0.000000 0.250000 1\n Nb Nb16 1 0.500000 0.500000 0.375000 1\n Nb Nb17 1 0.500000 0.100000 0.325000 1\n Nb Nb18 1 0.500000 0.700000 0.275000 1\n Nb Nb19 1 0.500000 0.300000 0.475000 1\n Nb Nb20 1 0.500000 0.900000 0.425000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32282900\n_cell_length_b 7.42768787\n_cell_length_c 29.71075149\n_cell_angle_alpha 90.00000431\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb20\n_cell_volume 733.289175942\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.000000 0.598640 0.199860 1\n Nb Nb2 1 0.000000 0.202956 0.149903 1\n Nb Nb3 1 0.000000 0.797804 0.100482 1\n Nb Nb4 1 0.000000 0.411258 0.049833 1\n Nb Nb5 1 0.000000 0.993924 0.009525 1\n Nb Nb6 1 0.500000 0.501264 0.124899 1\n Nb Nb7 1 0.500000 0.100590 0.075065 1\n Nb Nb8 1 0.500000 0.702763 0.026493 1\n Nb Nb9 1 0.500000 0.299724 0.225170 1\n Nb Nb10 1 0.500000 0.901330 0.175849 1\n Nb Nb11 1 0.000000 0.597237 0.448507 1\n Nb Nb12 1 0.000000 0.199410 0.399935 1\n Nb Nb13 1 0.000000 0.798736 0.350101 1\n Nb Nb14 1 0.000000 0.398670 0.299151 1\n Nb Nb15 1 0.000000 0.000276 0.249830 1\n Nb Nb16 1 0.500000 0.502196 0.374518 1\n Nb Nb17 1 0.500000 0.097044 0.325097 1\n Nb Nb18 1 0.500000 0.701360 0.275140 1\n Nb Nb19 1 0.500000 0.306076 0.465475 1\n Nb Nb20 1 0.500000 0.888742 0.425167 1\n", "surface_energy": 2.245082323856609, "surface_energy_EV_PER_ANG2": 0.1401270234446951, "tasks": { "OUC": 234, "slab": 375 } }, { "area_fraction": 0.029283996651206245, "initial_structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67546934\n_cell_length_b 5.50820335\n_cell_length_c 31.32472910\n_cell_angle_alpha 89.95581863\n_cell_angle_beta 90.12907906\n_cell_angle_gamma 89.77401747\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb22\n_cell_volume 806.710835566\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.500012 0.272741 0.738636 1\n Nb Nb2 1 0.499969 0.818197 0.693179 1\n Nb Nb3 1 0.999985 0.545476 0.715912 1\n Nb Nb4 1 0.999990 0.090935 0.670458 1\n Nb Nb5 1 0.999998 0.636357 0.625000 1\n Nb Nb6 1 0.500015 0.454524 0.556816 1\n Nb Nb7 1 0.000000 0.000000 0.261364 1\n Nb Nb8 1 0.500001 0.363644 0.647728 1\n Nb Nb9 1 0.500010 0.909066 0.602270 1\n Nb Nb10 1 0.000031 0.181803 0.579549 1\n Nb Nb11 1 0.999988 0.727259 0.534091 1\n Nb Nb12 1 0.000012 0.272741 0.488636 1\n Nb Nb13 1 0.999969 0.818197 0.443178 1\n Nb Nb14 1 0.499990 0.090935 0.420457 1\n Nb Nb15 1 0.499999 0.636356 0.375000 1\n Nb Nb16 1 0.500000 0.000000 0.511364 1\n Nb Nb17 1 0.499985 0.545476 0.465912 1\n Nb Nb18 1 0.000002 0.363644 0.397727 1\n Nb Nb19 1 0.000010 0.909065 0.352269 1\n Nb Nb20 1 0.000015 0.454524 0.306815 1\n Nb Nb21 1 0.500031 0.181803 0.329548 1\n Nb Nb22 1 0.499988 0.727259 0.284091 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67546934\n_cell_length_b 5.50820335\n_cell_length_c 31.32472910\n_cell_angle_alpha 89.95581863\n_cell_angle_beta 90.12907906\n_cell_angle_gamma 89.77401747\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb22\n_cell_volume 806.710835566\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.500873 0.280749 0.727568 1\n Nb Nb2 1 0.501375 0.809043 0.691553 1\n Nb Nb3 1 0.001507 0.562109 0.712982 1\n Nb Nb4 1 0.001105 0.099168 0.672552 1\n Nb Nb5 1 0.000616 0.637645 0.624907 1\n Nb Nb6 1 0.500331 0.455144 0.557272 1\n Nb Nb7 1 0.998978 0.992076 0.272442 1\n Nb Nb8 1 0.500784 0.363766 0.645888 1\n Nb Nb9 1 0.500357 0.910649 0.601978 1\n Nb Nb10 1 0.000432 0.179305 0.579431 1\n Nb Nb11 1 0.000195 0.727678 0.534625 1\n Nb Nb12 1 0.000016 0.274410 0.488464 1\n Nb Nb13 1 0.999715 0.817423 0.442738 1\n Nb Nb14 1 0.499591 0.093399 0.420573 1\n Nb Nb15 1 0.499386 0.635136 0.375085 1\n Nb Nb16 1 0.500117 0.998068 0.511530 1\n Nb Nb17 1 0.499917 0.544870 0.465375 1\n Nb Nb18 1 0.999671 0.362076 0.398025 1\n Nb Nb19 1 0.999186 0.909122 0.354107 1\n Nb Nb20 1 0.998563 0.463829 0.308453 1\n Nb Nb21 1 0.498827 0.173609 0.327438 1\n Nb Nb22 1 0.498460 0.710728 0.287015 1\n", "surface_energy": 2.330610747940336, "surface_energy_EV_PER_ANG2": 0.14546528804168352, "tasks": { "OUC": 767, "slab": 2266 } }, { "area_fraction": 0.0572305084069803, "initial_structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32156900\n_cell_length_b 3.32156900\n_cell_length_c 26.57254900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb8\n_cell_volume 293.17016658\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.000000 0.000000 0.000000 1\n Nb Nb2 1 0.500000 0.500000 0.062500 1\n Nb Nb3 1 0.000000 0.000000 0.125000 1\n Nb Nb4 1 0.500000 0.500000 0.187500 1\n Nb Nb5 1 0.000000 0.000000 0.250000 1\n Nb Nb6 1 0.500000 0.500000 0.312500 1\n Nb Nb7 1 0.000000 0.000000 0.375000 1\n Nb Nb8 1 0.500000 0.500000 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32156900\n_cell_length_b 3.32156900\n_cell_length_c 26.57254900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb8\n_cell_volume 293.17016658\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.000000 0.000000 0.007501 1\n Nb Nb2 1 0.500000 0.500000 0.061861 1\n Nb Nb3 1 0.000000 0.000000 0.124397 1\n Nb Nb4 1 0.500000 0.500000 0.188727 1\n Nb Nb5 1 0.000000 0.000000 0.248773 1\n Nb Nb6 1 0.500000 0.500000 0.313103 1\n Nb Nb7 1 0.000000 0.000000 0.375639 1\n Nb Nb8 1 0.500000 0.500000 0.429999 1\n", "surface_energy": 2.2751924850015763, "surface_energy_EV_PER_ANG2": 0.14200635197169384, "tasks": { "OUC": 233, "slab": 374 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.87643142\n_cell_length_b 4.69815180\n_cell_length_c 32.55625873\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 89.77780350\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb12\n_cell_volume 439.959090483\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.000000 0.000000 0.000000 1\n Nb Nb2 1 0.333332 0.500000 0.958333 1\n Nb Nb3 1 0.666668 0.000000 0.916667 1\n Nb Nb4 1 0.000000 0.500000 0.875000 1\n Nb Nb5 1 0.333332 0.000000 0.833333 1\n Nb Nb6 1 0.666668 0.500000 0.791667 1\n Nb Nb7 1 0.000000 0.000000 0.750000 1\n Nb Nb8 1 0.333332 0.500000 0.708333 1\n Nb Nb9 1 0.666668 0.000000 0.666667 1\n Nb Nb10 1 0.000000 0.500000 0.625000 1\n Nb Nb11 1 0.333332 0.000000 0.583333 1\n Nb Nb12 1 0.666668 0.500000 0.541667 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.87643142\n_cell_length_b 4.69815180\n_cell_length_c 32.55625873\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 89.77780350\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb12\n_cell_volume 439.959090483\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.938020 0.000000 0.993691 1\n Nb Nb2 1 0.312651 0.500000 0.957823 1\n Nb Nb3 1 0.642573 0.000000 0.916710 1\n Nb Nb4 1 0.986995 0.500000 0.874113 1\n Nb Nb5 1 0.333541 0.000000 0.833506 1\n Nb Nb6 1 0.668334 0.500000 0.791991 1\n Nb Nb7 1 0.998334 0.000000 0.749676 1\n Nb Nb8 1 0.333123 0.500000 0.708160 1\n Nb Nb9 1 0.679673 0.000000 0.667554 1\n Nb Nb10 1 0.024095 0.500000 0.624957 1\n Nb Nb11 1 0.354013 0.000000 0.583843 1\n Nb Nb12 1 0.728648 0.500000 0.547976 1\n", "surface_energy": 2.345718268503566, "surface_energy_EV_PER_ANG2": 0.14640822535211512, "tasks": { "OUC": 421, "slab": 617 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.70136773\n_cell_length_b 9.95586791\n_cell_length_c 27.40853682\n_cell_angle_alpha 89.96903006\n_cell_angle_beta 90.00000148\n_cell_angle_gamma 103.65708555\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb34\n_cell_volume 1246.61704875\n_cell_formula_units_Z 34\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.294119 0.588238 0.029412 1\n Nb Nb2 1 0.882353 0.764707 0.088235 1\n Nb Nb3 1 0.000000 0.000000 0.000000 1\n Nb Nb4 1 0.588235 0.176471 0.058822 1\n Nb Nb5 1 0.176473 0.352946 0.117648 1\n Nb Nb6 1 0.764707 0.529415 0.176471 1\n Nb Nb7 1 0.941174 0.882349 0.294117 1\n Nb Nb8 1 0.470588 0.941177 0.147059 1\n Nb Nb9 1 0.058826 0.117651 0.205883 1\n Nb Nb10 1 0.647059 0.294118 0.264705 1\n Nb Nb11 1 0.235293 0.470585 0.323529 1\n Nb Nb12 1 0.823527 0.647054 0.382352 1\n Nb Nb13 1 0.352941 0.705882 0.235295 1\n Nb Nb14 1 0.529412 0.058823 0.352941 1\n Nb Nb15 1 0.117647 0.235293 0.411765 1\n Nb Nb16 1 0.705881 0.411762 0.470588 1\n Nb Nb17 1 0.411765 0.823529 0.441178 1\n Nb Nb18 1 0.323527 0.647054 0.132352 1\n Nb Nb19 1 0.911765 0.823529 0.191178 1\n Nb Nb20 1 0.029412 0.058823 0.102941 1\n Nb Nb21 1 0.617647 0.235293 0.161765 1\n Nb Nb22 1 0.205881 0.411762 0.220588 1\n Nb Nb23 1 0.794119 0.588238 0.279412 1\n Nb Nb24 1 0.970588 0.941177 0.397059 1\n Nb Nb25 1 0.500000 0.000000 0.250000 1\n Nb Nb26 1 0.088235 0.176471 0.308822 1\n Nb Nb27 1 0.676473 0.352946 0.367648 1\n Nb Nb28 1 0.264707 0.529415 0.426471 1\n Nb Nb29 1 0.852941 0.705882 0.485295 1\n Nb Nb30 1 0.382353 0.764707 0.338235 1\n Nb Nb31 1 0.558826 0.117651 0.455883 1\n Nb Nb32 1 0.147059 0.294118 0.014705 1\n Nb Nb33 1 0.735293 0.470585 0.073529 1\n Nb Nb34 1 0.441174 0.882349 0.044117 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.70136773\n_cell_length_b 9.95586791\n_cell_length_c 27.40853682\n_cell_angle_alpha 89.96903006\n_cell_angle_beta 90.00000148\n_cell_angle_gamma 103.65708555\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb34\n_cell_volume 1246.61704875\n_cell_formula_units_Z 34\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.297751 0.593346 0.037515 1\n Nb Nb2 1 0.887088 0.772864 0.085086 1\n Nb Nb3 1 0.011524 0.021993 0.011043 1\n Nb Nb4 1 0.588855 0.177120 0.060235 1\n Nb Nb5 1 0.178415 0.356988 0.117403 1\n Nb Nb6 1 0.766691 0.533487 0.175870 1\n Nb Nb7 1 0.939791 0.880630 0.294465 1\n Nb Nb8 1 0.471223 0.941061 0.147430 1\n Nb Nb9 1 0.059839 0.119059 0.207263 1\n Nb Nb10 1 0.646163 0.292078 0.265942 1\n Nb Nb11 1 0.234246 0.469053 0.321588 1\n Nb Nb12 1 0.819531 0.640041 0.379446 1\n Nb Nb13 1 0.353708 0.707028 0.234742 1\n Nb Nb14 1 0.528460 0.057530 0.353760 1\n Nb Nb15 1 0.116531 0.233813 0.410840 1\n Nb Nb16 1 0.702591 0.405136 0.464033 1\n Nb Nb17 1 0.405343 0.811818 0.438433 1\n Nb Nb18 1 0.324481 0.648350 0.131524 1\n Nb Nb19 1 0.913277 0.825246 0.190837 1\n Nb Nb20 1 0.033437 0.065853 0.105857 1\n Nb Nb21 1 0.618707 0.236837 0.163707 1\n Nb Nb22 1 0.206765 0.413818 0.219338 1\n Nb Nb23 1 0.793151 0.586811 0.278037 1\n Nb Nb24 1 0.965867 0.933001 0.400206 1\n Nb Nb25 1 0.499327 0.998833 0.250566 1\n Nb Nb26 1 0.086239 0.172406 0.309415 1\n Nb Nb27 1 0.674481 0.348920 0.367893 1\n Nb Nb28 1 0.264024 0.528759 0.425068 1\n Nb Nb29 1 0.841370 0.683865 0.474261 1\n Nb Nb30 1 0.381803 0.764833 0.337871 1\n Nb Nb31 1 0.555126 0.112542 0.447764 1\n Nb Nb32 1 0.150207 0.300744 0.021262 1\n Nb Nb33 1 0.736353 0.472076 0.074435 1\n Nb Nb34 1 0.447636 0.894062 0.046866 1\n", "surface_energy": 2.366567610805598, "surface_energy_EV_PER_ANG2": 0.14770953900396586, "tasks": { "OUC": 775, "slab": 781 } }, { "area_fraction": 0.12426404900952287, "initial_structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.87294153\n_cell_length_b 7.23688428\n_cell_length_c 24.89149128\n_cell_angle_alpha 89.81930001\n_cell_angle_beta 89.83704621\n_cell_angle_gamma 82.48901976\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb14\n_cell_volume 513.078087391\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.000000 0.000000 0.267857 1\n Nb Nb2 1 0.214301 0.357148 0.732143 1\n Nb Nb3 1 0.428572 0.714283 0.696428 1\n Nb Nb4 1 0.642848 0.071432 0.660715 1\n Nb Nb5 1 0.857152 0.428568 0.624999 1\n Nb Nb6 1 0.071428 0.785717 0.589286 1\n Nb Nb7 1 0.285699 0.142852 0.553572 1\n Nb Nb8 1 0.714301 0.857148 0.482143 1\n Nb Nb9 1 0.500000 0.500000 0.517857 1\n Nb Nb10 1 0.928572 0.214283 0.446428 1\n Nb Nb11 1 0.142848 0.571432 0.410715 1\n Nb Nb12 1 0.357152 0.928568 0.374999 1\n Nb Nb13 1 0.571428 0.285717 0.339286 1\n Nb Nb14 1 0.785699 0.642852 0.303571 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.87294153\n_cell_length_b 7.23688428\n_cell_length_c 24.89149128\n_cell_angle_alpha 89.81930001\n_cell_angle_beta 89.83704621\n_cell_angle_gamma 82.48901976\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb14\n_cell_volume 513.078087391\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.020942 0.992068 0.277404 1\n Nb Nb2 1 0.193240 0.365019 0.722590 1\n Nb Nb3 1 0.413088 0.705111 0.694986 1\n Nb Nb4 1 0.627127 0.067466 0.661830 1\n Nb Nb5 1 0.853632 0.427483 0.622968 1\n Nb Nb6 1 0.064434 0.787969 0.590222 1\n Nb Nb7 1 0.274557 0.141068 0.553019 1\n Nb Nb8 1 0.714281 0.856717 0.482085 1\n Nb Nb9 1 0.500162 0.500408 0.517926 1\n Nb Nb10 1 0.939764 0.216079 0.446979 1\n Nb Nb11 1 0.149916 0.569182 0.409786 1\n Nb Nb12 1 0.360612 0.929686 0.377033 1\n Nb Nb13 1 0.587084 0.289683 0.338162 1\n Nb Nb14 1 0.801160 0.652062 0.305009 1\n", "surface_energy": 2.278747053623878, "surface_energy_EV_PER_ANG2": 0.14222821070505975, "tasks": { "OUC": 779, "slab": 2684 } }, { "area_fraction": 0.002972641036605625, "initial_structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69368045\n_cell_length_b 7.42923664\n_cell_length_c 39.88340601\n_cell_angle_alpha 90.01418654\n_cell_angle_beta 89.90391643\n_cell_angle_gamma 71.61403811\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb36\n_cell_volume 1319.75721332\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.777780 0.444444 0.027776 1\n Nb Nb2 1 0.555557 0.888891 0.055555 1\n Nb Nb3 1 0.000000 0.000000 0.000000 1\n Nb Nb4 1 0.333331 0.333335 0.083335 1\n Nb Nb5 1 0.111112 0.777777 0.111110 1\n Nb Nb6 1 0.888888 0.222224 0.138890 1\n Nb Nb7 1 0.666669 0.666665 0.166665 1\n Nb Nb8 1 0.444443 0.111109 0.194445 1\n Nb Nb9 1 0.222220 0.555556 0.222224 1\n Nb Nb10 1 0.722220 0.555556 0.097224 1\n Nb Nb11 1 0.500000 0.000000 0.125000 1\n Nb Nb12 1 0.944443 0.111109 0.069445 1\n Nb Nb13 1 0.277780 0.444444 0.152776 1\n Nb Nb14 1 0.055557 0.888891 0.180555 1\n Nb Nb15 1 0.833331 0.333335 0.208335 1\n Nb Nb16 1 0.611112 0.777776 0.236110 1\n Nb Nb17 1 0.388888 0.222224 0.013890 1\n Nb Nb18 1 0.166669 0.666665 0.041665 1\n Nb Nb19 1 0.777780 0.444444 0.277776 1\n Nb Nb20 1 0.555557 0.888891 0.305555 1\n Nb Nb21 1 0.000000 0.000000 0.250000 1\n Nb Nb22 1 0.333331 0.333335 0.333335 1\n Nb Nb23 1 0.111112 0.777777 0.361110 1\n Nb Nb24 1 0.888888 0.222224 0.388890 1\n Nb Nb25 1 0.666669 0.666665 0.416665 1\n Nb Nb26 1 0.444443 0.111109 0.444445 1\n Nb Nb27 1 0.222220 0.555556 0.472224 1\n Nb Nb28 1 0.722220 0.555556 0.347224 1\n Nb Nb29 1 0.500000 0.000000 0.375000 1\n Nb Nb30 1 0.944443 0.111109 0.319445 1\n Nb Nb31 1 0.277780 0.444444 0.402776 1\n Nb Nb32 1 0.055557 0.888891 0.430555 1\n Nb Nb33 1 0.833331 0.333335 0.458335 1\n Nb Nb34 1 0.611112 0.777776 0.486110 1\n Nb Nb35 1 0.388888 0.222224 0.263890 1\n Nb Nb36 1 0.166669 0.666665 0.291665 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69368045\n_cell_length_b 7.42923664\n_cell_length_c 39.88340601\n_cell_angle_alpha 90.01418654\n_cell_angle_beta 89.90391643\n_cell_angle_gamma 71.61403811\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb36\n_cell_volume 1319.75721332\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.779536 0.442567 0.029182 1\n Nb Nb2 1 0.556128 0.888416 0.053706 1\n Nb Nb3 1 0.993202 0.014944 0.008601 1\n Nb Nb4 1 0.333096 0.333986 0.083836 1\n Nb Nb5 1 0.111494 0.776527 0.110717 1\n Nb Nb6 1 0.890745 0.218210 0.138698 1\n Nb Nb7 1 0.669854 0.659043 0.166770 1\n Nb Nb8 1 0.446264 0.107193 0.194165 1\n Nb Nb9 1 0.222457 0.554636 0.222564 1\n Nb Nb10 1 0.721742 0.556361 0.097157 1\n Nb Nb11 1 0.503253 0.992581 0.125503 1\n Nb Nb12 1 0.944143 0.111975 0.071379 1\n Nb Nb13 1 0.279265 0.440542 0.152233 1\n Nb Nb14 1 0.058112 0.882951 0.180221 1\n Nb Nb15 1 0.834915 0.330010 0.208666 1\n Nb Nb16 1 0.610747 0.778359 0.235925 1\n Nb Nb17 1 0.384713 0.232007 0.017145 1\n Nb Nb18 1 0.167245 0.666719 0.042400 1\n Nb Nb19 1 0.776213 0.447837 0.277442 1\n Nb Nb20 1 0.552966 0.894847 0.305889 1\n Nb Nb21 1 0.000302 0.999454 0.250186 1\n Nb Nb22 1 0.331853 0.337212 0.333877 1\n Nb Nb23 1 0.107852 0.785188 0.360607 1\n Nb Nb24 1 0.889378 0.221412 0.388949 1\n Nb Nb25 1 0.666998 0.665784 0.414736 1\n Nb Nb26 1 0.443893 0.111042 0.443718 1\n Nb Nb27 1 0.226395 0.545744 0.468968 1\n Nb Nb28 1 0.720373 0.559574 0.347418 1\n Nb Nb29 1 0.499585 0.001204 0.375389 1\n Nb Nb30 1 0.941208 0.118759 0.319335 1\n Nb Nb31 1 0.278055 0.443778 0.402277 1\n Nb Nb32 1 0.054963 0.889359 0.432409 1\n Nb Nb33 1 0.831688 0.335167 0.456929 1\n Nb Nb34 1 0.617822 0.762858 0.477512 1\n Nb Nb35 1 0.388693 0.223178 0.263542 1\n Nb Nb36 1 0.164853 0.670582 0.291947 1\n", "surface_energy": 2.3090712264131987, "surface_energy_EV_PER_ANG2": 0.14412089678887818, "tasks": { "OUC": 235, "slab": 379 } }, { "area_fraction": 0.0007540195041151927, "initial_structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.50822538\n_cell_length_b 10.50822538\n_cell_length_c 22.00444347\n_cell_angle_alpha 89.85487116\n_cell_angle_beta 89.85486868\n_cell_angle_gamma 84.41655530\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb66\n_cell_volume 2418.25011635\n_cell_formula_units_Z 66\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.333337 0.666663 0.500000 1\n Nb Nb2 1 0.303026 0.969694 0.045455 1\n Nb Nb3 1 0.666663 0.333337 0.000000 1\n Nb Nb4 1 0.636371 0.636371 0.045456 1\n Nb Nb5 1 0.606064 0.939392 0.090910 1\n Nb Nb6 1 0.969694 0.303026 0.045455 1\n Nb Nb7 1 0.939392 0.606064 0.090910 1\n Nb Nb8 1 0.909092 0.909092 0.136362 1\n Nb Nb9 1 0.000000 0.000000 0.500000 1\n Nb Nb10 1 0.272728 0.272728 0.090910 1\n Nb Nb11 1 0.242421 0.575754 0.136364 1\n Nb Nb12 1 0.212123 0.878786 0.181822 1\n Nb Nb13 1 0.575754 0.242421 0.136364 1\n Nb Nb14 1 0.545452 0.545452 0.181820 1\n Nb Nb15 1 0.515151 0.848484 0.227273 1\n Nb Nb16 1 0.878786 0.212123 0.181822 1\n Nb Nb17 1 0.848484 0.515151 0.227273 1\n Nb Nb18 1 0.818181 0.818180 0.272725 1\n Nb Nb19 1 0.181820 0.181820 0.227275 1\n Nb Nb20 1 0.151517 0.484849 0.272727 1\n Nb Nb21 1 0.121214 0.787877 0.318178 1\n Nb Nb22 1 0.484849 0.151517 0.272727 1\n Nb Nb23 1 0.454548 0.454548 0.318180 1\n Nb Nb24 1 0.424246 0.757579 0.363636 1\n Nb Nb25 1 0.787877 0.121214 0.318178 1\n Nb Nb26 1 0.757579 0.424246 0.363636 1\n Nb Nb27 1 0.727272 0.727272 0.409090 1\n Nb Nb28 1 0.090908 0.090908 0.363638 1\n Nb Nb29 1 0.060608 0.393936 0.409090 1\n Nb Nb30 1 0.030307 0.696974 0.454545 1\n Nb Nb31 1 0.393936 0.060608 0.409090 1\n Nb Nb32 1 0.363629 0.363629 0.454544 1\n Nb Nb33 1 0.696974 0.030307 0.454545 1\n Nb Nb34 1 0.424246 0.757579 0.113636 1\n Nb Nb35 1 0.393936 0.060608 0.159090 1\n Nb Nb36 1 0.757579 0.424246 0.113636 1\n Nb Nb37 1 0.727272 0.727272 0.159090 1\n Nb Nb38 1 0.696974 0.030307 0.204545 1\n Nb Nb39 1 0.060608 0.393936 0.159090 1\n Nb Nb40 1 0.030307 0.696974 0.204545 1\n Nb Nb41 1 0.000000 0.000000 0.250000 1\n Nb Nb42 1 0.090908 0.090908 0.113638 1\n Nb Nb43 1 0.363629 0.363629 0.204544 1\n Nb Nb44 1 0.333337 0.666663 0.250000 1\n Nb Nb45 1 0.303026 0.969694 0.295455 1\n Nb Nb46 1 0.666663 0.333337 0.250000 1\n Nb Nb47 1 0.636371 0.636371 0.295456 1\n Nb Nb48 1 0.606064 0.939392 0.340910 1\n Nb Nb49 1 0.969694 0.303026 0.295455 1\n Nb Nb50 1 0.939392 0.606064 0.340910 1\n Nb Nb51 1 0.909092 0.909092 0.386362 1\n Nb Nb52 1 0.272728 0.272728 0.340910 1\n Nb Nb53 1 0.242422 0.575754 0.386364 1\n Nb Nb54 1 0.212123 0.878786 0.431822 1\n Nb Nb55 1 0.575754 0.242422 0.386364 1\n Nb Nb56 1 0.545452 0.545452 0.431820 1\n Nb Nb57 1 0.515151 0.848483 0.477273 1\n Nb Nb58 1 0.878786 0.212123 0.431822 1\n Nb Nb59 1 0.848484 0.515151 0.477273 1\n Nb Nb60 1 0.818180 0.818180 0.022725 1\n Nb Nb61 1 0.181820 0.181820 0.477275 1\n Nb Nb62 1 0.151517 0.484849 0.022727 1\n Nb Nb63 1 0.121214 0.787877 0.068178 1\n Nb Nb64 1 0.484849 0.151517 0.022727 1\n Nb Nb65 1 0.454548 0.454548 0.068180 1\n Nb Nb66 1 0.787877 0.121214 0.068178 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.50822538\n_cell_length_b 10.50822538\n_cell_length_c 22.00444347\n_cell_angle_alpha 89.85487116\n_cell_angle_beta 89.85486868\n_cell_angle_gamma 84.41655530\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb66\n_cell_volume 2418.25011635\n_cell_formula_units_Z 66\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.328165 0.652297 0.484996 1\n Nb Nb2 1 0.323061 0.989688 0.051250 1\n Nb Nb3 1 0.674906 0.341596 0.015317 1\n Nb Nb4 1 0.652542 0.651078 0.050783 1\n Nb Nb5 1 0.613230 0.945286 0.091414 1\n Nb Nb6 1 0.984418 0.319191 0.050790 1\n Nb Nb7 1 0.948168 0.614825 0.092823 1\n Nb Nb8 1 0.915077 0.915616 0.136854 1\n Nb Nb9 1 0.985619 0.994784 0.484997 1\n Nb Nb10 1 0.278633 0.279892 0.091402 1\n Nb Nb11 1 0.248961 0.581783 0.136849 1\n Nb Nb12 1 0.219434 0.886120 0.177879 1\n Nb Nb13 1 0.580847 0.247518 0.139270 1\n Nb Nb14 1 0.551273 0.552683 0.181392 1\n Nb Nb15 1 0.519294 0.851651 0.228046 1\n Nb Nb16 1 0.886014 0.217933 0.181397 1\n Nb Nb17 1 0.850954 0.517612 0.228392 1\n Nb Nb18 1 0.816230 0.815218 0.272865 1\n Nb Nb19 1 0.185006 0.185955 0.228029 1\n Nb Nb20 1 0.148579 0.482943 0.272850 1\n Nb Nb21 1 0.116074 0.782763 0.315970 1\n Nb Nb22 1 0.481833 0.148507 0.272115 1\n Nb Nb23 1 0.448885 0.446384 0.320076 1\n Nb Nb24 1 0.418873 0.752518 0.362129 1\n Nb Nb25 1 0.779691 0.115526 0.320090 1\n Nb Nb26 1 0.750989 0.417643 0.364412 1\n Nb Nb27 1 0.719723 0.717256 0.408717 1\n Nb Nb28 1 0.085829 0.085527 0.362136 1\n Nb Nb29 1 0.050587 0.386370 0.408699 1\n Nb Nb30 1 0.020685 0.687328 0.447827 1\n Nb Nb31 1 0.388351 0.055056 0.409260 1\n Nb Nb32 1 0.343270 0.346451 0.449752 1\n Nb Nb33 1 0.679770 0.009946 0.449778 1\n Nb Nb34 1 0.432781 0.767052 0.111368 1\n Nb Nb35 1 0.399766 0.066431 0.159000 1\n Nb Nb36 1 0.762461 0.429124 0.116222 1\n Nb Nb37 1 0.731811 0.734333 0.157756 1\n Nb Nb38 1 0.702910 0.035081 0.206277 1\n Nb Nb39 1 0.067690 0.398486 0.157750 1\n Nb Nb40 1 0.035716 0.702372 0.204609 1\n Nb Nb41 1 0.001567 0.002318 0.248723 1\n Nb Nb42 1 0.100399 0.099436 0.111366 1\n Nb Nb43 1 0.368435 0.369609 0.206257 1\n Nb Nb44 1 0.335663 0.668260 0.248725 1\n Nb Nb45 1 0.298598 0.965264 0.292652 1\n Nb Nb46 1 0.664762 0.331407 0.251883 1\n Nb Nb47 1 0.630564 0.630868 0.294971 1\n Nb Nb48 1 0.599687 0.933749 0.341820 1\n Nb Nb49 1 0.964204 0.297234 0.294967 1\n Nb Nb50 1 0.932811 0.599462 0.343373 1\n Nb Nb51 1 0.903577 0.904978 0.384418 1\n Nb Nb52 1 0.267068 0.266382 0.341804 1\n Nb Nb53 1 0.238336 0.570266 0.384409 1\n Nb Nb54 1 0.205443 0.872099 0.430332 1\n Nb Nb55 1 0.565471 0.232149 0.389817 1\n Nb Nb56 1 0.536294 0.532288 0.431809 1\n Nb Nb57 1 0.499533 0.828336 0.470211 1\n Nb Nb58 1 0.865591 0.202925 0.431811 1\n Nb Nb59 1 0.836084 0.502726 0.465780 1\n Nb Nb60 1 0.834348 0.830216 0.035653 1\n Nb Nb61 1 0.161635 0.166206 0.470204 1\n Nb Nb62 1 0.163578 0.500999 0.035646 1\n Nb Nb63 1 0.131289 0.797977 0.072151 1\n Nb Nb64 1 0.501852 0.168531 0.031160 1\n Nb Nb65 1 0.467832 0.463983 0.069258 1\n Nb Nb66 1 0.797281 0.134513 0.069260 1\n", "surface_energy": 2.364441856739938, "surface_energy_EV_PER_ANG2": 0.14757685986492888, "tasks": { "OUC": 754, "slab": 783 } }, { "area_fraction": 0.015917291425301856, "initial_structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69007947\n_cell_length_b 4.69007947\n_cell_length_c 23.08850746\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb12\n_cell_volume 439.832072385\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.666667 0.666667 0.083333 1\n Nb Nb2 1 0.000000 0.000000 0.000000 1\n Nb Nb3 1 0.333333 0.333333 0.166667 1\n Nb Nb4 1 0.666667 0.666667 0.208333 1\n Nb Nb5 1 0.000000 0.000000 0.125000 1\n Nb Nb6 1 0.333333 0.333333 0.041667 1\n Nb Nb7 1 0.666667 0.666667 0.333333 1\n Nb Nb8 1 0.000000 0.000000 0.250000 1\n Nb Nb9 1 0.333333 0.333333 0.416667 1\n Nb Nb10 1 0.666667 0.666667 0.458333 1\n Nb Nb11 1 0.000000 0.000000 0.375000 1\n Nb Nb12 1 0.333333 0.333333 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69007947\n_cell_length_b 4.69007947\n_cell_length_c 23.08850746\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb12\n_cell_volume 439.832072385\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.666667 0.666667 0.080432 1\n Nb Nb2 1 0.000000 0.000000 0.015981 1\n Nb Nb3 1 0.333333 0.333333 0.166782 1\n Nb Nb4 1 0.666667 0.666667 0.208075 1\n Nb Nb5 1 0.000000 0.000000 0.128440 1\n Nb Nb6 1 0.333333 0.333333 0.044736 1\n Nb Nb7 1 0.666667 0.666667 0.329893 1\n Nb Nb8 1 0.000000 0.000000 0.250258 1\n Nb Nb9 1 0.333333 0.333333 0.413598 1\n Nb Nb10 1 0.666667 0.666667 0.442352 1\n Nb Nb11 1 0.000000 0.000000 0.377901 1\n Nb Nb12 1 0.333333 0.333333 0.291552 1\n", "surface_energy": 2.3388208110992097, "surface_energy_EV_PER_ANG2": 0.14597771990243136, "tasks": { "OUC": 232, "slab": 603 } } ], "weighted_surface_energy": 2.1632275173784867, "weighted_surface_energy_EV_PER_ANG2": 0.13501804803451167 }, { "e_above_hull": 0, "material_id": "mp-50", "polymorph": 0, "pretty_formula": "Ta", "shape_factor": 5.027674936525012, "spacegroup": { "number": 229, "symbol": "Im-3m" }, "surface_anisotropy": 0.042528807917417526, "surfaces": [ { "area_fraction": 0.06682350798778405, "initial_structure": "# generated using pymatgen\ndata_Ta\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32153900\n_cell_length_b 11.97774867\n_cell_length_c 23.95549679\n_cell_angle_alpha 90.00000199\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta\n_chemical_formula_sum Ta26\n_cell_volume 953.058883616\n_cell_formula_units_Z 26\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.000000 0.384615 0.461538 1\n Ta Ta2 1 0.000000 0.153844 0.384617 1\n Ta Ta3 1 0.000000 0.769233 0.423078 1\n Ta Ta4 1 0.000000 0.538462 0.346152 1\n Ta Ta5 1 0.000000 0.307695 0.269231 1\n Ta Ta6 1 0.000000 0.076924 0.192307 1\n Ta Ta7 1 0.000000 0.923076 0.307693 1\n Ta Ta8 1 0.000000 0.692305 0.230769 1\n Ta Ta9 1 0.000000 0.461538 0.153848 1\n Ta Ta10 1 0.000000 0.230767 0.076922 1\n Ta Ta11 1 0.000000 0.000000 0.000000 1\n Ta Ta12 1 0.000000 0.846156 0.115383 1\n Ta Ta13 1 0.000000 0.615385 0.038462 1\n Ta Ta14 1 0.500000 0.346156 0.365383 1\n Ta Ta15 1 0.500000 0.115385 0.288462 1\n Ta Ta16 1 0.500000 0.730767 0.326922 1\n Ta Ta17 1 0.500000 0.500000 0.250000 1\n Ta Ta18 1 0.500000 0.269233 0.173078 1\n Ta Ta19 1 0.500000 0.038462 0.096152 1\n Ta Ta20 1 0.500000 0.884615 0.211538 1\n Ta Ta21 1 0.500000 0.653844 0.134617 1\n Ta Ta22 1 0.500000 0.423076 0.057693 1\n Ta Ta23 1 0.500000 0.192305 0.480769 1\n Ta Ta24 1 0.500000 0.961538 0.403848 1\n Ta Ta25 1 0.500000 0.807695 0.019231 1\n Ta Ta26 1 0.500000 0.576924 0.442307 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Ta\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32153900\n_cell_length_b 11.97774867\n_cell_length_c 23.95549679\n_cell_angle_alpha 90.00000199\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta\n_chemical_formula_sum Ta26\n_cell_volume 953.058883616\n_cell_formula_units_Z 26\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.000000 0.383778 0.455796 1\n Ta Ta2 1 0.000000 0.152585 0.383340 1\n Ta Ta3 1 1.000000 0.763659 0.421784 1\n Ta Ta4 1 1.000000 0.538026 0.344612 1\n Ta Ta5 1 1.000000 0.306955 0.266339 1\n Ta Ta6 1 0.000000 0.078664 0.192991 1\n Ta Ta7 1 0.000000 0.922694 0.310793 1\n Ta Ta8 1 1.000000 0.692784 0.231846 1\n Ta Ta9 1 0.000000 0.460326 0.152391 1\n Ta Ta10 1 1.000000 0.237899 0.075280 1\n Ta Ta11 1 0.000000 0.993142 0.012045 1\n Ta Ta12 1 1.000000 0.847149 0.117739 1\n Ta Ta13 1 0.000000 0.618207 0.043852 1\n Ta Ta14 1 0.500000 0.345181 0.363030 1\n Ta Ta15 1 0.500000 0.113639 0.287791 1\n Ta Ta16 1 0.500000 0.731977 0.328356 1\n Ta Ta17 1 0.500000 0.499463 0.248922 1\n Ta Ta18 1 0.500000 0.269621 0.169986 1\n Ta Ta19 1 0.500000 0.039743 0.097443 1\n Ta Ta20 1 0.500000 0.885346 0.214442 1\n Ta Ta21 1 0.500000 0.654279 0.136156 1\n Ta Ta22 1 0.500000 0.428630 0.058960 1\n Ta Ta23 1 0.500000 0.199193 0.468740 1\n Ta Ta24 1 0.500000 0.954401 0.405479 1\n Ta Ta25 1 0.500000 0.808573 0.024969 1\n Ta Ta26 1 0.500000 0.574087 0.436917 1\n", "surface_energy": 2.475149212259658, "surface_energy_EV_PER_ANG2": 0.15448666982493228, "tasks": { "OUC": 705, "slab": 747 } }, { "area_fraction": 0.57587348077068, "initial_structure": "# generated using pymatgen\ndata_Ta\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.87651378\n_cell_length_b 2.87651378\n_cell_length_c 28.18207310\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.46038923\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta\n_chemical_formula_sum Ta6\n_cell_volume 219.866272167\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.500000 0.500000 0.916667 1\n Ta Ta2 1 0.000000 0.000000 0.000000 1\n Ta Ta3 1 0.500000 0.500000 0.750000 1\n Ta Ta4 1 0.000000 0.000000 0.833333 1\n Ta Ta5 1 0.500000 0.500000 0.583333 1\n Ta Ta6 1 0.000000 0.000000 0.666667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ta\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.87651378\n_cell_length_b 2.87651378\n_cell_length_c 28.18207310\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.46038923\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta\n_chemical_formula_sum Ta6\n_cell_volume 219.866272167\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.500000 0.500000 0.916524 1\n Ta Ta2 1 0.000000 0.000000 0.996174 1\n Ta Ta3 1 0.500000 0.500000 0.750089 1\n Ta Ta4 1 0.000000 0.000000 0.833244 1\n Ta Ta5 1 0.500000 0.500000 0.587159 1\n Ta Ta6 1 0.000000 0.000000 0.666810 1\n", "surface_energy": 2.342067869734009, "surface_energy_EV_PER_ANG2": 0.14618038537113595, "tasks": { "OUC": 278, "slab": 286 } }, { "area_fraction": 0.10765074305510539, "initial_structure": "# generated using pymatgen\ndata_Ta\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31472600\n_cell_length_b 5.51296422\n_cell_length_c 21.03175848\n_cell_angle_alpha 89.99999671\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.49545247\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta\n_chemical_formula_sum Ta10\n_cell_volume 366.554675192\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.700000 0.400000 0.450000 1\n Ta Ta2 1 0.400000 0.800000 0.400000 1\n Ta Ta3 1 0.100000 0.200000 0.350000 1\n Ta Ta4 1 0.800000 0.600000 0.300000 1\n Ta Ta5 1 0.500000 0.000000 0.250000 1\n Ta Ta6 1 0.200000 0.400000 0.200000 1\n Ta Ta7 1 0.900000 0.800000 0.150000 1\n Ta Ta8 1 0.600000 0.200000 0.100000 1\n Ta Ta9 1 0.300000 0.600000 0.050000 1\n Ta Ta10 1 0.000000 0.000000 0.000000 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ta\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31472600\n_cell_length_b 5.51296422\n_cell_length_c 21.03175848\n_cell_angle_alpha 89.99999671\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.49545247\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta\n_chemical_formula_sum Ta10\n_cell_volume 366.554675192\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.688055 0.376110 0.439667 1\n Ta Ta2 1 0.389694 0.779389 0.401272 1\n Ta Ta3 1 0.098061 0.196122 0.349778 1\n Ta Ta4 1 0.798431 0.596862 0.302261 1\n Ta Ta5 1 0.497949 0.995898 0.249689 1\n Ta Ta6 1 0.202051 0.404102 0.200311 1\n Ta Ta7 1 0.901569 0.803138 0.147739 1\n Ta Ta8 1 0.601939 0.203878 0.100222 1\n Ta Ta9 1 0.310306 0.620611 0.048728 1\n Ta Ta10 1 0.011945 0.023890 0.010333 1\n", "surface_energy": 2.543671506329688, "surface_energy_EV_PER_ANG2": 0.15876349522487637, "tasks": { "OUC": 696, "slab": 712 } }, { "area_fraction": 0.013599132374293959, "initial_structure": "# generated using pymatgen\ndata_Ta\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32130600\n_cell_length_b 7.42672636\n_cell_length_c 29.70690411\n_cell_angle_alpha 90.00000086\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta\n_chemical_formula_sum Ta20\n_cell_volume 732.763295586\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.000000 0.600000 0.200000 1\n Ta Ta2 1 0.000000 0.200000 0.150000 1\n Ta Ta3 1 0.000000 0.800000 0.100000 1\n Ta Ta4 1 0.000000 0.400000 0.050000 1\n Ta Ta5 1 0.000000 0.000000 0.000000 1\n Ta Ta6 1 0.500000 0.500000 0.125000 1\n Ta Ta7 1 0.500000 0.100000 0.075000 1\n Ta Ta8 1 0.500000 0.700000 0.025000 1\n Ta Ta9 1 0.500000 0.300000 0.225000 1\n Ta Ta10 1 0.500000 0.900000 0.175000 1\n Ta Ta11 1 0.000000 0.600000 0.450000 1\n Ta Ta12 1 0.000000 0.200000 0.400000 1\n Ta Ta13 1 0.000000 0.800000 0.350000 1\n Ta Ta14 1 0.000000 0.400000 0.300000 1\n Ta Ta15 1 0.000000 0.000000 0.250000 1\n Ta Ta16 1 0.500000 0.500000 0.375000 1\n Ta Ta17 1 0.500000 0.100000 0.325000 1\n Ta Ta18 1 0.500000 0.700000 0.275000 1\n Ta Ta19 1 0.500000 0.300000 0.475000 1\n Ta Ta20 1 0.500000 0.900000 0.425000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ta\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32130600\n_cell_length_b 7.42672636\n_cell_length_c 29.70690411\n_cell_angle_alpha 90.00000086\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta\n_chemical_formula_sum Ta20\n_cell_volume 732.763295586\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.000000 0.600084 0.199638 1\n Ta Ta2 1 0.000000 0.201367 0.150588 1\n Ta Ta3 1 0.000000 0.797642 0.099451 1\n Ta Ta4 1 0.000000 0.407620 0.049930 1\n Ta Ta5 1 0.000000 0.997781 0.009740 1\n Ta Ta6 1 0.500000 0.499032 0.124067 1\n Ta Ta7 1 0.500000 0.100961 0.076064 1\n Ta Ta8 1 0.500000 0.705633 0.026396 1\n Ta Ta9 1 0.500000 0.300281 0.224864 1\n Ta Ta10 1 0.500000 0.899597 0.175743 1\n Ta Ta11 1 0.000000 0.594367 0.448604 1\n Ta Ta12 1 0.000000 0.199039 0.398936 1\n Ta Ta13 1 0.000000 0.800968 0.350933 1\n Ta Ta14 1 0.000000 0.400403 0.299257 1\n Ta Ta15 1 0.000000 0.999719 0.250136 1\n Ta Ta16 1 0.500000 0.502358 0.375549 1\n Ta Ta17 1 0.500000 0.098633 0.324412 1\n Ta Ta18 1 0.500000 0.699916 0.275362 1\n Ta Ta19 1 0.500000 0.302219 0.465260 1\n Ta Ta20 1 0.500000 0.892380 0.425070 1\n", "surface_energy": 2.527527712408655, "surface_energy_EV_PER_ANG2": 0.15775587881579387, "tasks": { "OUC": 280, "slab": 284 } }, { "area_fraction": 0.048379154095180864, "initial_structure": "# generated using pymatgen\ndata_Ta\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69854016\n_cell_length_b 5.50807698\n_cell_length_c 31.15562583\n_cell_angle_alpha 90.00834684\n_cell_angle_beta 90.00005614\n_cell_angle_gamma 90.02927808\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta\n_chemical_formula_sum Ta22\n_cell_volume 806.305017293\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.499998 0.272727 0.738636 1\n Ta Ta2 1 0.499997 0.818180 0.693182 1\n Ta Ta3 1 0.000006 0.545452 0.715908 1\n Ta Ta4 1 0.999999 0.090908 0.670454 1\n Ta Ta5 1 0.000000 0.636360 0.625000 1\n Ta Ta6 1 0.499994 0.454548 0.556819 1\n Ta Ta7 1 0.000000 0.000000 0.261364 1\n Ta Ta8 1 0.500000 0.363640 0.647727 1\n Ta Ta9 1 0.500001 0.909092 0.602273 1\n Ta Ta10 1 0.000003 0.181820 0.579545 1\n Ta Ta11 1 0.000002 0.727273 0.534091 1\n Ta Ta12 1 0.999998 0.272727 0.488636 1\n Ta Ta13 1 0.999997 0.818180 0.443182 1\n Ta Ta14 1 0.499999 0.090908 0.420454 1\n Ta Ta15 1 0.500000 0.636360 0.375000 1\n Ta Ta16 1 0.500000 0.000000 0.511364 1\n Ta Ta17 1 0.500006 0.545452 0.465908 1\n Ta Ta18 1 0.000000 0.363640 0.397727 1\n Ta Ta19 1 0.000001 0.909092 0.352273 1\n Ta Ta20 1 0.999994 0.454548 0.306819 1\n Ta Ta21 1 0.500003 0.181820 0.329545 1\n Ta Ta22 1 0.500002 0.727273 0.284091 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Ta\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69854016\n_cell_length_b 5.50807698\n_cell_length_c 31.15562583\n_cell_angle_alpha 90.00834684\n_cell_angle_beta 90.00005614\n_cell_angle_gamma 90.02927808\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta\n_chemical_formula_sum Ta22\n_cell_volume 806.305017293\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.499930 0.277206 0.727956 1\n Ta Ta2 1 0.499985 0.801782 0.691661 1\n Ta Ta3 1 0.999965 0.559681 0.712730 1\n Ta Ta4 1 0.999981 0.095790 0.673650 1\n Ta Ta5 1 0.000009 0.637633 0.624849 1\n Ta Ta6 1 0.500011 0.456750 0.557073 1\n Ta Ta7 1 0.000053 0.995358 0.272060 1\n Ta Ta8 1 0.500001 0.360523 0.645357 1\n Ta Ta9 1 0.500018 0.909293 0.602148 1\n Ta Ta10 1 0.000009 0.181047 0.579969 1\n Ta Ta11 1 0.000000 0.728392 0.534619 1\n Ta Ta12 1 0.000003 0.272743 0.488173 1\n Ta Ta13 1 0.999981 0.816133 0.442925 1\n Ta Ta14 1 0.499991 0.091755 0.420037 1\n Ta Ta15 1 0.500002 0.635073 0.375153 1\n Ta Ta16 1 0.499992 0.000107 0.511826 1\n Ta Ta17 1 0.500002 0.544508 0.465384 1\n Ta Ta18 1 0.999976 0.363434 0.397852 1\n Ta Ta19 1 0.000007 0.912175 0.354640 1\n Ta Ta20 1 0.000019 0.470846 0.308331 1\n Ta Ta21 1 0.500025 0.176872 0.326344 1\n Ta Ta22 1 0.500039 0.712901 0.287262 1\n", "surface_energy": 2.64685911418298, "surface_energy_EV_PER_ANG2": 0.16520395943022537, "tasks": { "OUC": 737, "slab": 2259 } }, { "area_fraction": 0.11538615845348306, "initial_structure": "# generated using pymatgen\ndata_Ta\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32005100\n_cell_length_b 3.32005100\n_cell_length_c 26.56040900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta\n_chemical_formula_sum Ta8\n_cell_volume 292.768446648\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.000000 0.000000 0.000000 1\n Ta Ta2 1 0.500000 0.500000 0.062500 1\n Ta Ta3 1 0.000000 0.000000 0.125000 1\n Ta Ta4 1 0.500000 0.500000 0.187500 1\n Ta Ta5 1 0.000000 0.000000 0.250000 1\n Ta Ta6 1 0.500000 0.500000 0.312500 1\n Ta Ta7 1 0.000000 0.000000 0.375000 1\n Ta Ta8 1 0.500000 0.500000 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Ta\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32005100\n_cell_length_b 3.32005100\n_cell_length_c 26.56040900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta\n_chemical_formula_sum Ta8\n_cell_volume 292.768446648\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.000000 0.000000 0.006728 1\n Ta Ta2 1 0.500000 0.500000 0.061146 1\n Ta Ta3 1 0.000000 0.000000 0.123737 1\n Ta Ta4 1 0.500000 0.500000 0.188322 1\n Ta Ta5 1 0.000000 0.000000 0.249178 1\n Ta Ta6 1 0.500000 0.500000 0.313763 1\n Ta Ta7 1 0.000000 0.000000 0.376354 1\n Ta Ta8 1 0.500000 0.500000 0.430772 1\n", "surface_energy": 2.4707864396527732, "surface_energy_EV_PER_ANG2": 0.1542143669641986, "tasks": { "OUC": 281, "slab": 285 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ta\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.87904546\n_cell_length_b 4.69500518\n_cell_length_c 32.52805551\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.07331326\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta\n_chemical_formula_sum Ta12\n_cell_volume 439.685704357\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.000000 0.000000 0.000000 1\n Ta Ta2 1 0.333332 0.500000 0.958333 1\n Ta Ta3 1 0.666668 0.000000 0.916667 1\n Ta Ta4 1 0.000000 0.500000 0.875000 1\n Ta Ta5 1 0.333332 0.000000 0.833333 1\n Ta Ta6 1 0.666668 0.500000 0.791667 1\n Ta Ta7 1 0.000000 0.000000 0.750000 1\n Ta Ta8 1 0.333332 0.500000 0.708333 1\n Ta Ta9 1 0.666668 0.000000 0.666667 1\n Ta Ta10 1 0.000000 0.500000 0.625000 1\n Ta Ta11 1 0.333332 0.000000 0.583333 1\n Ta Ta12 1 0.666668 0.500000 0.541667 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ta\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.87904546\n_cell_length_b 4.69500518\n_cell_length_c 32.52805551\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.07331326\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta\n_chemical_formula_sum Ta12\n_cell_volume 439.685704357\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.950985 0.000000 0.994047 1\n Ta Ta2 1 0.362950 0.500000 0.959006 1\n Ta Ta3 1 0.669056 0.000000 0.916262 1\n Ta Ta4 1 0.006249 0.500000 0.874840 1\n Ta Ta5 1 0.338782 0.000000 0.833426 1\n Ta Ta6 1 0.670036 0.500000 0.791849 1\n Ta Ta7 1 0.996632 0.000000 0.749818 1\n Ta Ta8 1 0.327882 0.500000 0.708240 1\n Ta Ta9 1 0.660419 0.000000 0.666827 1\n Ta Ta10 1 0.997612 0.500000 0.625405 1\n Ta Ta11 1 0.303714 0.000000 0.582660 1\n Ta Ta12 1 0.715683 0.500000 0.547620 1\n", "surface_energy": 2.6694090718275305, "surface_energy_EV_PER_ANG2": 0.16661141714790353, "tasks": { "OUC": 283, "slab": 291 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ta\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.97880723\n_cell_length_b 11.97880723\n_cell_length_c 27.38835560\n_cell_angle_alpha 90.01251852\n_cell_angle_beta 90.01251852\n_cell_angle_gamma 72.06370872\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta\n_chemical_formula_sum Ta102\n_cell_volume 3739.00484382\n_cell_formula_units_Z 102\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.627453 0.960783 0.029413 1\n Ta Ta2 1 0.960783 0.627453 0.029413 1\n Ta Ta3 1 0.882352 0.882352 0.088237 1\n Ta Ta4 1 0.333332 0.666668 0.000000 1\n Ta Ta5 1 0.254901 0.921571 0.058823 1\n Ta Ta6 1 0.666669 0.333332 0.000000 1\n Ta Ta7 1 0.588237 0.588237 0.058822 1\n Ta Ta8 1 0.509801 0.843140 0.117647 1\n Ta Ta9 1 0.921571 0.254901 0.058823 1\n Ta Ta10 1 0.843140 0.509801 0.117647 1\n Ta Ta11 1 0.764708 0.764708 0.176470 1\n Ta Ta12 1 0.941178 0.941178 0.294117 1\n Ta Ta13 1 0.294119 0.294119 0.029411 1\n Ta Ta14 1 0.215689 0.549018 0.088235 1\n Ta Ta15 1 0.137255 0.803922 0.147059 1\n Ta Ta16 1 0.549018 0.215689 0.088235 1\n Ta Ta17 1 0.470590 0.470590 0.147059 1\n Ta Ta18 1 0.392157 0.725489 0.205883 1\n Ta Ta19 1 0.313726 0.980392 0.264705 1\n Ta Ta20 1 0.803922 0.137255 0.147059 1\n Ta Ta21 1 0.725489 0.392157 0.205883 1\n Ta Ta22 1 0.647057 0.647057 0.264706 1\n Ta Ta23 1 0.568627 0.901962 0.323530 1\n Ta Ta24 1 0.980392 0.313726 0.264705 1\n Ta Ta25 1 0.901962 0.568627 0.323530 1\n Ta Ta26 1 0.823528 0.823528 0.382353 1\n Ta Ta27 1 0.000000 0.000000 0.500000 1\n Ta Ta28 1 0.176472 0.176472 0.117647 1\n Ta Ta29 1 0.098038 0.431373 0.176470 1\n Ta Ta30 1 0.019608 0.686274 0.235295 1\n Ta Ta31 1 0.431373 0.098038 0.176470 1\n Ta Ta32 1 0.352943 0.352943 0.235294 1\n Ta Ta33 1 0.274511 0.607843 0.294117 1\n Ta Ta34 1 0.196078 0.862745 0.352941 1\n Ta Ta35 1 0.686274 0.019608 0.235295 1\n Ta Ta36 1 0.607843 0.274511 0.294117 1\n Ta Ta37 1 0.529410 0.529410 0.352941 1\n Ta Ta38 1 0.450982 0.784311 0.411765 1\n Ta Ta39 1 0.862745 0.196078 0.352941 1\n Ta Ta40 1 0.784311 0.450982 0.411765 1\n Ta Ta41 1 0.705881 0.705881 0.470589 1\n Ta Ta42 1 0.058822 0.058822 0.205883 1\n Ta Ta43 1 0.235292 0.235292 0.323530 1\n Ta Ta44 1 0.156860 0.490199 0.382353 1\n Ta Ta45 1 0.078429 0.745099 0.441177 1\n Ta Ta46 1 0.490199 0.156860 0.382353 1\n Ta Ta47 1 0.411763 0.411763 0.441178 1\n Ta Ta48 1 0.745099 0.078429 0.441177 1\n Ta Ta49 1 0.117648 0.117648 0.411763 1\n Ta Ta50 1 0.039217 0.372547 0.470587 1\n Ta Ta51 1 0.372547 0.039217 0.470587 1\n Ta Ta52 1 0.656860 0.990199 0.132353 1\n Ta Ta53 1 0.990199 0.656860 0.132353 1\n Ta Ta54 1 0.911763 0.911763 0.191178 1\n Ta Ta55 1 0.362745 0.696078 0.102941 1\n Ta Ta56 1 0.284311 0.950982 0.161765 1\n Ta Ta57 1 0.696078 0.362745 0.102941 1\n Ta Ta58 1 0.617648 0.617648 0.161763 1\n Ta Ta59 1 0.539217 0.872547 0.220587 1\n Ta Ta60 1 0.950982 0.284311 0.161765 1\n Ta Ta61 1 0.872547 0.539217 0.220587 1\n Ta Ta62 1 0.794119 0.794119 0.279411 1\n Ta Ta63 1 0.970590 0.970590 0.397059 1\n Ta Ta64 1 0.323528 0.323528 0.132353 1\n Ta Ta65 1 0.245099 0.578429 0.191177 1\n Ta Ta66 1 0.166668 0.833332 0.250000 1\n Ta Ta67 1 0.578429 0.245099 0.191177 1\n Ta Ta68 1 0.500000 0.500000 0.250000 1\n Ta Ta69 1 0.421571 0.754901 0.308823 1\n Ta Ta70 1 0.343140 0.009801 0.367647 1\n Ta Ta71 1 0.833332 0.166668 0.250000 1\n Ta Ta72 1 0.754901 0.421571 0.308823 1\n Ta Ta73 1 0.676472 0.676472 0.367647 1\n Ta Ta74 1 0.598038 0.931373 0.426470 1\n Ta Ta75 1 0.009801 0.343140 0.367647 1\n Ta Ta76 1 0.931373 0.598038 0.426470 1\n Ta Ta77 1 0.852943 0.852943 0.485294 1\n Ta Ta78 1 0.029410 0.029410 0.102941 1\n Ta Ta79 1 0.205881 0.205881 0.220589 1\n Ta Ta80 1 0.127453 0.460783 0.279413 1\n Ta Ta81 1 0.049018 0.715689 0.338235 1\n Ta Ta82 1 0.460783 0.127453 0.279413 1\n Ta Ta83 1 0.382352 0.382352 0.338237 1\n Ta Ta84 1 0.303922 0.637255 0.397059 1\n Ta Ta85 1 0.225489 0.892157 0.455883 1\n Ta Ta86 1 0.715689 0.049018 0.338235 1\n Ta Ta87 1 0.637255 0.303922 0.397059 1\n Ta Ta88 1 0.558822 0.558822 0.455883 1\n Ta Ta89 1 0.480392 0.813726 0.014705 1\n Ta Ta90 1 0.892157 0.225489 0.455883 1\n Ta Ta91 1 0.813726 0.480392 0.014705 1\n Ta Ta92 1 0.735292 0.735292 0.073530 1\n Ta Ta93 1 0.088237 0.088237 0.308822 1\n Ta Ta94 1 0.264708 0.264708 0.426470 1\n Ta Ta95 1 0.186274 0.519608 0.485295 1\n Ta Ta96 1 0.107843 0.774511 0.044117 1\n Ta Ta97 1 0.519608 0.186274 0.485295 1\n Ta Ta98 1 0.441178 0.441178 0.044117 1\n Ta Ta99 1 0.774511 0.107843 0.044117 1\n Ta Ta100 1 0.147057 0.147057 0.014706 1\n Ta Ta101 1 0.068627 0.401962 0.073530 1\n Ta Ta102 1 0.401962 0.068627 0.073530 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Ta\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.97880723\n_cell_length_b 11.97880723\n_cell_length_c 27.38835560\n_cell_angle_alpha 90.01251852\n_cell_angle_beta 90.01251852\n_cell_angle_gamma 72.06370872\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta\n_chemical_formula_sum Ta102\n_cell_volume 3739.00484382\n_cell_formula_units_Z 102\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.628067 0.968194 0.036937 1\n Ta Ta2 1 0.968193 0.628069 0.036939 1\n Ta Ta3 1 0.878264 0.878263 0.086547 1\n Ta Ta4 1 0.334802 0.673910 0.011582 1\n Ta Ta5 1 0.262196 0.913696 0.059578 1\n Ta Ta6 1 0.673908 0.334803 0.011582 1\n Ta Ta7 1 0.583432 0.583430 0.060372 1\n Ta Ta8 1 0.511739 0.842854 0.119016 1\n Ta Ta9 1 0.913694 0.262198 0.059577 1\n Ta Ta10 1 0.842850 0.511742 0.119011 1\n Ta Ta11 1 0.764422 0.764425 0.176015 1\n Ta Ta12 1 0.941520 0.941520 0.292655 1\n Ta Ta13 1 0.295881 0.295880 0.036864 1\n Ta Ta14 1 0.214801 0.550101 0.084024 1\n Ta Ta15 1 0.135109 0.804236 0.146685 1\n Ta Ta16 1 0.550102 0.214800 0.084025 1\n Ta Ta17 1 0.468428 0.468428 0.147678 1\n Ta Ta18 1 0.391623 0.726007 0.207521 1\n Ta Ta19 1 0.313923 0.979088 0.265986 1\n Ta Ta20 1 0.804235 0.135107 0.146686 1\n Ta Ta21 1 0.726004 0.391623 0.207521 1\n Ta Ta22 1 0.646370 0.646373 0.266491 1\n Ta Ta23 1 0.569719 0.902442 0.323296 1\n Ta Ta24 1 0.979088 0.313920 0.265985 1\n Ta Ta25 1 0.902439 0.569720 0.323297 1\n Ta Ta26 1 0.822626 0.822627 0.380252 1\n Ta Ta27 1 0.000272 0.000270 0.487534 1\n Ta Ta28 1 0.176790 0.176789 0.118977 1\n Ta Ta29 1 0.097610 0.431733 0.176273 1\n Ta Ta30 1 0.019481 0.687417 0.233856 1\n Ta Ta31 1 0.431735 0.097610 0.176273 1\n Ta Ta32 1 0.353232 0.353229 0.234184 1\n Ta Ta33 1 0.274446 0.607741 0.294912 1\n Ta Ta34 1 0.198687 0.862432 0.353200 1\n Ta Ta35 1 0.687416 0.019478 0.233856 1\n Ta Ta36 1 0.607740 0.274442 0.294912 1\n Ta Ta37 1 0.529862 0.529862 0.353478 1\n Ta Ta38 1 0.455691 0.787532 0.412760 1\n Ta Ta39 1 0.862437 0.198682 0.353199 1\n Ta Ta40 1 0.787532 0.455692 0.412761 1\n Ta Ta41 1 0.703112 0.703115 0.462849 1\n Ta Ta42 1 0.058901 0.058901 0.205124 1\n Ta Ta43 1 0.235540 0.235537 0.322738 1\n Ta Ta44 1 0.154704 0.490515 0.379905 1\n Ta Ta45 1 0.073039 0.752165 0.439334 1\n Ta Ta46 1 0.490514 0.154703 0.379903 1\n Ta Ta47 1 0.408626 0.408626 0.439703 1\n Ta Ta48 1 0.752163 0.073038 0.439333 1\n Ta Ta49 1 0.117658 0.117661 0.415192 1\n Ta Ta50 1 0.041178 0.363234 0.463203 1\n Ta Ta51 1 0.363236 0.041178 0.463205 1\n Ta Ta52 1 0.656115 0.990718 0.132161 1\n Ta Ta53 1 0.990715 0.656117 0.132158 1\n Ta Ta54 1 0.912732 0.912733 0.188796 1\n Ta Ta55 1 0.362511 0.697596 0.106745 1\n Ta Ta56 1 0.283089 0.950008 0.162832 1\n Ta Ta57 1 0.697594 0.362511 0.106745 1\n Ta Ta58 1 0.616017 0.616019 0.163900 1\n Ta Ta59 1 0.540318 0.872201 0.220603 1\n Ta Ta60 1 0.950007 0.283085 0.162831 1\n Ta Ta61 1 0.872199 0.540320 0.220604 1\n Ta Ta62 1 0.793620 0.793624 0.278746 1\n Ta Ta63 1 0.970021 0.970021 0.393113 1\n Ta Ta64 1 0.322773 0.322771 0.132447 1\n Ta Ta65 1 0.243915 0.578577 0.190171 1\n Ta Ta66 1 0.166775 0.833574 0.249773 1\n Ta Ta67 1 0.578577 0.243914 0.190170 1\n Ta Ta68 1 0.499084 0.499083 0.251371 1\n Ta Ta69 1 0.421425 0.753561 0.310714 1\n Ta Ta70 1 0.342930 0.009858 0.367319 1\n Ta Ta71 1 0.833573 0.166772 0.249774 1\n Ta Ta72 1 0.753561 0.421422 0.310715 1\n Ta Ta73 1 0.676517 0.676519 0.367860 1\n Ta Ta74 1 0.600061 0.936613 0.426802 1\n Ta Ta75 1 0.009859 0.342929 0.367322 1\n Ta Ta76 1 0.936613 0.600060 0.426802 1\n Ta Ta77 1 0.850314 0.850315 0.477325 1\n Ta Ta78 1 0.029924 0.029923 0.096997 1\n Ta Ta79 1 0.205561 0.205558 0.220173 1\n Ta Ta80 1 0.126832 0.461795 0.278501 1\n Ta Ta81 1 0.051222 0.716953 0.336771 1\n Ta Ta82 1 0.461799 0.126829 0.278502 1\n Ta Ta83 1 0.383554 0.383552 0.337769 1\n Ta Ta84 1 0.305447 0.635276 0.402208 1\n Ta Ta85 1 0.225937 0.885066 0.452157 1\n Ta Ta86 1 0.716953 0.051220 0.336771 1\n Ta Ta87 1 0.635275 0.305446 0.402209 1\n Ta Ta88 1 0.553911 0.553914 0.449385 1\n Ta Ta89 1 0.488669 0.812856 0.022187 1\n Ta Ta90 1 0.885064 0.225936 0.452157 1\n Ta Ta91 1 0.812855 0.488673 0.022187 1\n Ta Ta92 1 0.731770 0.731769 0.073282 1\n Ta Ta93 1 0.088845 0.088843 0.309406 1\n Ta Ta94 1 0.268981 0.268981 0.425032 1\n Ta Ta95 1 0.176396 0.518076 0.474632 1\n Ta Ta96 1 0.107869 0.783845 0.047416 1\n Ta Ta97 1 0.518074 0.176397 0.474631 1\n Ta Ta98 1 0.442612 0.442612 0.046417 1\n Ta Ta99 1 0.783844 0.107869 0.047416 1\n Ta Ta100 1 0.149400 0.149398 0.025623 1\n Ta Ta101 1 0.065505 0.397746 0.073793 1\n Ta Ta102 1 0.397745 0.065508 0.073795 1\n", "surface_energy": 2.7064088699037736, "surface_energy_EV_PER_ANG2": 0.16892076300902653, "tasks": { "OUC": 746, "slab": 782 } }, { "area_fraction": 0.0700840790102493, "initial_structure": "# generated using pymatgen\ndata_Ta\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.87667314\n_cell_length_b 7.24628382\n_cell_length_c 26.69206239\n_cell_angle_alpha 94.09103295\n_cell_angle_beta 92.06138354\n_cell_angle_gamma 97.59218823\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta\n_chemical_formula_sum Ta18\n_cell_volume 549.537987801\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.300000 0.283333 0.283333 1\n Ta Ta2 1 0.700002 0.549999 0.216666 1\n Ta Ta3 1 0.499998 0.916667 0.250001 1\n Ta Ta4 1 0.700000 0.383333 0.383333 1\n Ta Ta5 1 0.100002 0.649999 0.316666 1\n Ta Ta6 1 0.899998 0.016667 0.350001 1\n Ta Ta7 1 0.100000 0.483333 0.483333 1\n Ta Ta8 1 0.500002 0.749999 0.416666 1\n Ta Ta9 1 0.299998 0.116667 0.450001 1\n Ta Ta10 1 0.500000 0.583333 0.583333 1\n Ta Ta11 1 0.900002 0.849999 0.516666 1\n Ta Ta12 1 0.699998 0.216667 0.550001 1\n Ta Ta13 1 0.900000 0.683333 0.683333 1\n Ta Ta14 1 0.300002 0.949999 0.616666 1\n Ta Ta15 1 0.099998 0.316667 0.650001 1\n Ta Ta16 1 0.300000 0.783333 0.783333 1\n Ta Ta17 1 0.700002 0.049999 0.716666 1\n Ta Ta18 1 0.499998 0.416667 0.750001 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Ta\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.87667314\n_cell_length_b 7.24628382\n_cell_length_c 26.69206239\n_cell_angle_alpha 94.09103295\n_cell_angle_beta 92.06138354\n_cell_angle_gamma 97.59218823\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta\n_chemical_formula_sum Ta18\n_cell_volume 549.537987801\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.286850 0.282356 0.281675 1\n Ta Ta2 1 0.727554 0.559812 0.224232 1\n Ta Ta3 1 0.498086 0.908521 0.251622 1\n Ta Ta4 1 0.700013 0.382778 0.383530 1\n Ta Ta5 1 0.102079 0.650091 0.318138 1\n Ta Ta6 1 0.896989 0.018636 0.348432 1\n Ta Ta7 1 0.096523 0.482399 0.483588 1\n Ta Ta8 1 0.501703 0.750933 0.416412 1\n Ta Ta9 1 0.295996 0.117575 0.449412 1\n Ta Ta10 1 0.498292 0.582400 0.583588 1\n Ta Ta11 1 0.903479 0.850937 0.516412 1\n Ta Ta12 1 0.704009 0.215756 0.550588 1\n Ta Ta13 1 0.897914 0.683243 0.681862 1\n Ta Ta14 1 0.299979 0.950554 0.616470 1\n Ta Ta15 1 0.103010 0.314699 0.651568 1\n Ta Ta16 1 0.272455 0.773518 0.775768 1\n Ta Ta17 1 0.713165 0.050980 0.718326 1\n Ta Ta18 1 0.501905 0.424806 0.748378 1\n", "surface_energy": 2.6010564278296866, "surface_energy_EV_PER_ANG2": 0.16234518047309884, "tasks": { "OUC": 2381, "slab": 2502 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ta\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69794264\n_cell_length_b 7.42717061\n_cell_length_c 39.86071973\n_cell_angle_alpha 89.96027319\n_cell_angle_beta 90.05484918\n_cell_angle_gamma 71.52098068\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta\n_chemical_formula_sum Ta36\n_cell_volume 1319.12384267\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.777762 0.444445 0.027777 1\n Ta Ta2 1 0.555546 0.888888 0.055554 1\n Ta Ta3 1 0.000000 0.000000 0.000000 1\n Ta Ta4 1 0.333313 0.333336 0.083334 1\n Ta Ta5 1 0.111107 0.777775 0.111113 1\n Ta Ta6 1 0.888893 0.222225 0.138887 1\n Ta Ta7 1 0.666687 0.666664 0.166666 1\n Ta Ta8 1 0.444454 0.111112 0.194446 1\n Ta Ta9 1 0.222238 0.555555 0.222223 1\n Ta Ta10 1 0.722238 0.555555 0.097223 1\n Ta Ta11 1 0.500000 0.000000 0.125000 1\n Ta Ta12 1 0.944454 0.111112 0.069446 1\n Ta Ta13 1 0.277762 0.444445 0.152777 1\n Ta Ta14 1 0.055546 0.888888 0.180554 1\n Ta Ta15 1 0.833313 0.333336 0.208334 1\n Ta Ta16 1 0.611107 0.777775 0.236113 1\n Ta Ta17 1 0.388893 0.222225 0.013887 1\n Ta Ta18 1 0.166687 0.666664 0.041666 1\n Ta Ta19 1 0.777762 0.444445 0.277777 1\n Ta Ta20 1 0.555546 0.888888 0.305554 1\n Ta Ta21 1 0.000000 0.000000 0.250000 1\n Ta Ta22 1 0.333313 0.333336 0.333334 1\n Ta Ta23 1 0.111107 0.777775 0.361113 1\n Ta Ta24 1 0.888893 0.222225 0.388887 1\n Ta Ta25 1 0.666687 0.666664 0.416666 1\n Ta Ta26 1 0.444454 0.111112 0.444446 1\n Ta Ta27 1 0.222238 0.555555 0.472223 1\n Ta Ta28 1 0.722238 0.555555 0.347223 1\n Ta Ta29 1 0.500000 0.000000 0.375000 1\n Ta Ta30 1 0.944454 0.111112 0.319446 1\n Ta Ta31 1 0.277762 0.444445 0.402777 1\n Ta Ta32 1 0.055546 0.888888 0.430554 1\n Ta Ta33 1 0.833313 0.333336 0.458334 1\n Ta Ta34 1 0.611107 0.777775 0.486113 1\n Ta Ta35 1 0.388893 0.222225 0.263887 1\n Ta Ta36 1 0.166687 0.666664 0.291666 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Ta\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69794264\n_cell_length_b 7.42717061\n_cell_length_c 39.86071973\n_cell_angle_alpha 89.96027319\n_cell_angle_beta 90.05484918\n_cell_angle_gamma 71.52098068\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta\n_chemical_formula_sum Ta36\n_cell_volume 1319.12384267\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.780822 0.437247 0.028911 1\n Ta Ta2 1 0.554903 0.888981 0.052841 1\n Ta Ta3 1 0.996095 0.010890 0.008286 1\n Ta Ta4 1 0.333011 0.332994 0.084401 1\n Ta Ta5 1 0.110098 0.778490 0.110588 1\n Ta Ta6 1 0.888187 0.223294 0.138958 1\n Ta Ta7 1 0.667095 0.665053 0.166965 1\n Ta Ta8 1 0.443754 0.111542 0.194017 1\n Ta Ta9 1 0.221674 0.556611 0.222415 1\n Ta Ta10 1 0.720172 0.558380 0.097077 1\n Ta Ta11 1 0.501375 0.996319 0.124786 1\n Ta Ta12 1 0.943837 0.111675 0.071501 1\n Ta Ta13 1 0.276058 0.447204 0.152242 1\n Ta Ta14 1 0.055175 0.889000 0.180205 1\n Ta Ta15 1 0.833320 0.332590 0.208774 1\n Ta Ta16 1 0.610337 0.779269 0.236144 1\n Ta Ta17 1 0.383051 0.233741 0.017399 1\n Ta Ta18 1 0.169578 0.659370 0.043044 1\n Ta Ta19 1 0.777606 0.445249 0.277342 1\n Ta Ta20 1 0.555725 0.888848 0.305909 1\n Ta Ta21 1 0.000615 0.998612 0.249972 1\n Ta Ta22 1 0.334957 0.330567 0.333869 1\n Ta Ta23 1 0.109680 0.781492 0.361336 1\n Ta Ta24 1 0.890974 0.219371 0.389025 1\n Ta Ta25 1 0.667328 0.666067 0.414607 1\n Ta Ta26 1 0.441629 0.118384 0.443077 1\n Ta Ta27 1 0.228451 0.543901 0.468710 1\n Ta Ta28 1 0.722873 0.554523 0.347161 1\n Ta Ta29 1 0.501042 0.999281 0.375525 1\n Ta Ta30 1 0.943856 0.112738 0.319141 1\n Ta Ta31 1 0.278179 0.444738 0.401704 1\n Ta Ta32 1 0.056249 0.888806 0.433272 1\n Ta Ta33 1 0.830475 0.340430 0.457196 1\n Ta Ta34 1 0.615293 0.766786 0.477813 1\n Ta Ta35 1 0.389310 0.221274 0.263692 1\n Ta Ta36 1 0.167214 0.666281 0.292092 1\n", "surface_energy": 2.6296869064261186, "surface_energy_EV_PER_ANG2": 0.16413215447529197, "tasks": { "OUC": 288, "slab": 292 } }, { "area_fraction": 0.0022037442532233747, "initial_structure": "# generated using pymatgen\ndata_Ta\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69493492\n_cell_length_b 10.50128720\n_cell_length_c 28.98873553\n_cell_angle_alpha 90.00835888\n_cell_angle_beta 90.27466408\n_cell_angle_gamma 77.03727087\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta\n_chemical_formula_sum Ta38\n_cell_volume 1392.78876508\n_cell_formula_units_Z 38\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.842097 0.315789 0.026320 1\n Ta Ta2 1 0.684192 0.631575 0.052632 1\n Ta Ta3 1 0.526307 0.947356 0.078946 1\n Ta Ta4 1 0.000000 0.000000 0.500000 1\n Ta Ta5 1 0.368376 0.263159 0.105259 1\n Ta Ta6 1 0.210486 0.578951 0.131574 1\n Ta Ta7 1 0.052621 0.894723 0.157887 1\n Ta Ta8 1 0.894712 0.210544 0.184202 1\n Ta Ta9 1 0.736828 0.526342 0.210521 1\n Ta Ta10 1 0.578949 0.842113 0.236842 1\n Ta Ta11 1 0.421051 0.157887 0.263158 1\n Ta Ta12 1 0.263172 0.473659 0.289480 1\n Ta Ta13 1 0.105288 0.789455 0.315798 1\n Ta Ta14 1 0.947378 0.105278 0.342114 1\n Ta Ta15 1 0.789514 0.421049 0.368426 1\n Ta Ta16 1 0.631624 0.736840 0.394741 1\n Ta Ta17 1 0.473693 0.052645 0.421053 1\n Ta Ta18 1 0.315807 0.368425 0.447368 1\n Ta Ta19 1 0.157903 0.684210 0.473679 1\n Ta Ta20 1 0.789514 0.421049 0.118426 1\n Ta Ta21 1 0.631624 0.736841 0.144741 1\n Ta Ta22 1 0.473693 0.052644 0.171054 1\n Ta Ta23 1 0.947379 0.105277 0.092113 1\n Ta Ta24 1 0.315808 0.368424 0.197368 1\n Ta Ta25 1 0.157902 0.684211 0.223679 1\n Ta Ta26 1 0.000000 0.000000 0.250000 1\n Ta Ta27 1 0.842098 0.315789 0.276321 1\n Ta Ta28 1 0.684192 0.631575 0.302633 1\n Ta Ta29 1 0.526307 0.947355 0.328947 1\n Ta Ta30 1 0.368376 0.263160 0.355260 1\n Ta Ta31 1 0.210486 0.578951 0.381574 1\n Ta Ta32 1 0.052622 0.894722 0.407886 1\n Ta Ta33 1 0.894712 0.210545 0.434202 1\n Ta Ta34 1 0.736828 0.526341 0.460521 1\n Ta Ta35 1 0.578949 0.842112 0.486842 1\n Ta Ta36 1 0.421051 0.157888 0.013158 1\n Ta Ta37 1 0.263172 0.473659 0.039479 1\n Ta Ta38 1 0.105288 0.789455 0.065798 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Ta\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69493492\n_cell_length_b 10.50128720\n_cell_length_c 28.98873553\n_cell_angle_alpha 90.00835888\n_cell_angle_beta 90.27466408\n_cell_angle_gamma 77.03727087\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta\n_chemical_formula_sum Ta38\n_cell_volume 1392.78876508\n_cell_formula_units_Z 38\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.833823 0.326177 0.031592 1\n Ta Ta2 1 0.681776 0.631286 0.057307 1\n Ta Ta3 1 0.528456 0.939204 0.079810 1\n Ta Ta4 1 0.008060 0.990211 0.489121 1\n Ta Ta5 1 0.367138 0.263384 0.108019 1\n Ta Ta6 1 0.209208 0.579963 0.132150 1\n Ta Ta7 1 0.051715 0.895834 0.157698 1\n Ta Ta8 1 0.896883 0.206074 0.183655 1\n Ta Ta9 1 0.736501 0.526844 0.210428 1\n Ta Ta10 1 0.578219 0.843706 0.236687 1\n Ta Ta11 1 0.420966 0.157537 0.262445 1\n Ta Ta12 1 0.263553 0.473273 0.289663 1\n Ta Ta13 1 0.104813 0.790046 0.315504 1\n Ta Ta14 1 0.946754 0.107288 0.343108 1\n Ta Ta15 1 0.790823 0.419401 0.367807 1\n Ta Ta16 1 0.632390 0.737173 0.393005 1\n Ta Ta17 1 0.473829 0.055451 0.425600 1\n Ta Ta18 1 0.317132 0.370684 0.444919 1\n Ta Ta19 1 0.158804 0.688138 0.469789 1\n Ta Ta20 1 0.788658 0.420749 0.120150 1\n Ta Ta21 1 0.630264 0.738510 0.145358 1\n Ta Ta22 1 0.474268 0.050587 0.170053 1\n Ta Ta23 1 0.947315 0.102429 0.087557 1\n Ta Ta24 1 0.316204 0.367851 0.197654 1\n Ta Ta25 1 0.157540 0.684617 0.223491 1\n Ta Ta26 1 0.999916 0.000360 0.250719 1\n Ta Ta27 1 0.842812 0.314196 0.276483 1\n Ta Ta28 1 0.684524 0.631069 0.302723 1\n Ta Ta29 1 0.524068 0.951819 0.329498 1\n Ta Ta30 1 0.369303 0.262056 0.355458 1\n Ta Ta31 1 0.211807 0.577935 0.381001 1\n Ta Ta32 1 0.053892 0.894490 0.405141 1\n Ta Ta33 1 0.892727 0.218688 0.433342 1\n Ta Ta34 1 0.739315 0.526667 0.455855 1\n Ta Ta35 1 0.587219 0.831691 0.481571 1\n Ta Ta36 1 0.413048 0.167720 0.024032 1\n Ta Ta37 1 0.262234 0.469707 0.043368 1\n Ta Ta38 1 0.104042 0.787184 0.068240 1\n", "surface_energy": 2.5625029468185483, "surface_energy_EV_PER_ANG2": 0.1599388613461271, "tasks": { "OUC": 723, "slab": 772 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ta\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69698084\n_cell_length_b 8.13667793\n_cell_length_c 22.03390405\n_cell_angle_alpha 90.01155749\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.77596174\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta\n_chemical_formula_sum Ta22\n_cell_volume 806.249080247\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.000000 0.000000 0.738636 1\n Ta Ta2 1 0.636365 0.272729 0.284090 1\n Ta Ta3 1 0.272727 0.545455 0.329545 1\n Ta Ta4 1 0.909093 0.818185 0.374999 1\n Ta Ta5 1 0.545455 0.090909 0.420455 1\n Ta Ta6 1 0.181819 0.363637 0.465908 1\n Ta Ta7 1 0.818181 0.636363 0.511365 1\n Ta Ta8 1 0.454545 0.909091 0.556818 1\n Ta Ta9 1 0.090907 0.181815 0.602274 1\n Ta Ta10 1 0.727273 0.454545 0.647728 1\n Ta Ta11 1 0.363635 0.727271 0.693182 1\n Ta Ta12 1 0.090907 0.181815 0.352274 1\n Ta Ta13 1 0.727273 0.454545 0.397728 1\n Ta Ta14 1 0.363635 0.727271 0.443182 1\n Ta Ta15 1 0.000000 0.000000 0.488636 1\n Ta Ta16 1 0.636365 0.272729 0.534090 1\n Ta Ta17 1 0.272727 0.545455 0.579545 1\n Ta Ta18 1 0.909093 0.818185 0.624999 1\n Ta Ta19 1 0.545455 0.090909 0.670455 1\n Ta Ta20 1 0.181819 0.363637 0.715908 1\n Ta Ta21 1 0.818181 0.636363 0.261365 1\n Ta Ta22 1 0.454545 0.909091 0.306818 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ta\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69698084\n_cell_length_b 8.13667793\n_cell_length_c 22.03390405\n_cell_angle_alpha 90.01155749\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.77596174\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta\n_chemical_formula_sum Ta22\n_cell_volume 806.249080247\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.986889 0.973544 0.725120 1\n Ta Ta2 1 0.651701 0.304162 0.288981 1\n Ta Ta3 1 0.274186 0.548221 0.329684 1\n Ta Ta4 1 0.911896 0.824179 0.377269 1\n Ta Ta5 1 0.550617 0.101483 0.417661 1\n Ta Ta6 1 0.184701 0.369406 0.466435 1\n Ta Ta7 1 0.816177 0.632379 0.511982 1\n Ta Ta8 1 0.451758 0.903187 0.556392 1\n Ta Ta9 1 0.087022 0.174004 0.602663 1\n Ta Ta10 1 0.723826 0.447171 0.649459 1\n Ta Ta11 1 0.358155 0.715796 0.688033 1\n Ta Ta12 1 0.094349 0.189226 0.350555 1\n Ta Ta13 1 0.731136 0.462365 0.397344 1\n Ta Ta14 1 0.366408 0.733142 0.443601 1\n Ta Ta15 1 0.002045 0.003962 0.488014 1\n Ta Ta16 1 0.633481 0.266989 0.533568 1\n Ta Ta17 1 0.267508 0.534859 0.582328 1\n Ta Ta18 1 0.906322 0.812219 0.622723 1\n Ta Ta19 1 0.544041 0.088153 0.670309 1\n Ta Ta20 1 0.166422 0.332187 0.711030 1\n Ta Ta21 1 0.831422 0.662862 0.274883 1\n Ta Ta22 1 0.459937 0.920502 0.311969 1\n", "surface_energy": 2.7038901362345453, "surface_energy_EV_PER_ANG2": 0.1687635560112392, "tasks": { "OUC": 733, "slab": 2258 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ta\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69751965\n_cell_length_b 4.69751965\n_cell_length_c 23.00216473\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta\n_chemical_formula_sum Ta12\n_cell_volume 439.578610778\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.666667 0.666667 0.083333 1\n Ta Ta2 1 0.000000 0.000000 0.000000 1\n Ta Ta3 1 0.333333 0.333333 0.166667 1\n Ta Ta4 1 0.666667 0.666667 0.208333 1\n Ta Ta5 1 0.000000 0.000000 0.125000 1\n Ta Ta6 1 0.333333 0.333333 0.041667 1\n Ta Ta7 1 0.666667 0.666667 0.333333 1\n Ta Ta8 1 0.000000 0.000000 0.250000 1\n Ta Ta9 1 0.333333 0.333333 0.416667 1\n Ta Ta10 1 0.666667 0.666667 0.458333 1\n Ta Ta11 1 0.000000 0.000000 0.375000 1\n Ta Ta12 1 0.333333 0.333333 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ta\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69751965\n_cell_length_b 4.69751965\n_cell_length_c 23.00216473\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta\n_chemical_formula_sum Ta12\n_cell_volume 439.578610778\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.666667 0.666667 0.078734 1\n Ta Ta2 1 0.000000 0.000000 0.014252 1\n Ta Ta3 1 0.333333 0.333333 0.166900 1\n Ta Ta4 1 0.666667 0.666667 0.207275 1\n Ta Ta5 1 0.000000 0.000000 0.128144 1\n Ta Ta6 1 0.333333 0.333333 0.045008 1\n Ta Ta7 1 0.666667 0.666667 0.330189 1\n Ta Ta8 1 0.000000 0.000000 0.251058 1\n Ta Ta9 1 0.333333 0.333333 0.413326 1\n Ta Ta10 1 0.666667 0.666667 0.444081 1\n Ta Ta11 1 0.000000 0.000000 0.379599 1\n Ta Ta12 1 0.333333 0.333333 0.291434 1\n", "surface_energy": 2.7001868292560163, "surface_energy_EV_PER_ANG2": 0.1685324137594434, "tasks": { "OUC": 276, "slab": 290 } } ], "weighted_surface_energy": 2.4234203471113545, "weighted_surface_energy_EV_PER_ANG2": 0.1512580078634626 }, { "e_above_hull": 0, "material_id": "mp-33", "polymorph": 0, "pretty_formula": "Ru", "shape_factor": 5.067486998504088, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.05572444731066443, "surfaces": [ { "area_fraction": 0.0010643950030338474, "initial_structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31246000\n_cell_length_b 4.73058600\n_cell_length_c 21.84554200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru16\n_cell_volume 445.659169135\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.750000 0.333404 0.000000 1\n Ru Ru2 1 0.750000 0.833404 0.062500 1\n Ru Ru3 1 0.250000 0.666596 0.000000 1\n Ru Ru4 1 0.250000 0.166596 0.062500 1\n Ru Ru5 1 0.750000 0.333404 0.125000 1\n Ru Ru6 1 0.750000 0.833404 0.187500 1\n Ru Ru7 1 0.250000 0.666596 0.125000 1\n Ru Ru8 1 0.250000 0.166596 0.187500 1\n Ru Ru9 1 0.750000 0.333404 0.250000 1\n Ru Ru10 1 0.750000 0.833404 0.312500 1\n Ru Ru11 1 0.250000 0.666596 0.250000 1\n Ru Ru12 1 0.250000 0.166596 0.312500 1\n Ru Ru13 1 0.750000 0.333404 0.375000 1\n Ru Ru14 1 0.750000 0.833404 0.437500 1\n Ru Ru15 1 0.250000 0.666596 0.375000 1\n Ru Ru16 1 0.250000 0.166596 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31246000\n_cell_length_b 4.73058600\n_cell_length_c 21.84554200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru16\n_cell_volume 445.659169135\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.750000 0.333702 0.003844 1\n Ru Ru2 1 0.750000 0.840082 0.062209 1\n Ru Ru3 1 0.250000 0.666298 0.003844 1\n Ru Ru4 1 0.250000 0.159918 0.062209 1\n Ru Ru5 1 0.750000 0.332547 0.124435 1\n Ru Ru6 1 0.750000 0.833520 0.187412 1\n Ru Ru7 1 0.250000 0.667453 0.124435 1\n Ru Ru8 1 0.250000 0.166480 0.187412 1\n Ru Ru9 1 0.750000 0.333520 0.250088 1\n Ru Ru10 1 0.750000 0.832547 0.313065 1\n Ru Ru11 1 0.250000 0.666480 0.250088 1\n Ru Ru12 1 0.250000 0.167453 0.313065 1\n Ru Ru13 1 0.750000 0.340082 0.375291 1\n Ru Ru14 1 0.750000 0.833702 0.433656 1\n Ru Ru15 1 0.250000 0.659918 0.375291 1\n Ru Ru16 1 0.250000 0.166298 0.433656 1\n", "surface_energy": 3.337184953162544, "surface_energy_EV_PER_ANG2": 0.20829071130353727, "tasks": { "OUC": 197, "slab": 378 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31023900\n_cell_length_b 7.22825183\n_cell_length_c 21.85188100\n_cell_angle_alpha 79.10877026\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru24\n_cell_volume 668.543203367\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.750000 0.555618 0.027774 1\n Ru Ru2 1 0.750000 0.222284 0.111107 1\n Ru Ru3 1 0.750000 0.888951 0.069441 1\n Ru Ru4 1 0.250000 0.777716 0.013893 1\n Ru Ru5 1 0.250000 0.444382 0.097226 1\n Ru Ru6 1 0.250000 0.111049 0.055559 1\n Ru Ru7 1 0.750000 0.555618 0.152774 1\n Ru Ru8 1 0.750000 0.222284 0.236107 1\n Ru Ru9 1 0.750000 0.888951 0.194441 1\n Ru Ru10 1 0.250000 0.777716 0.138893 1\n Ru Ru11 1 0.250000 0.444382 0.222226 1\n Ru Ru12 1 0.250000 0.111049 0.180559 1\n Ru Ru13 1 0.750000 0.555618 0.277774 1\n Ru Ru14 1 0.750000 0.222284 0.361107 1\n Ru Ru15 1 0.750000 0.888951 0.319441 1\n Ru Ru16 1 0.250000 0.777716 0.263893 1\n Ru Ru17 1 0.250000 0.444382 0.347226 1\n Ru Ru18 1 0.250000 0.111049 0.305559 1\n Ru Ru19 1 0.750000 0.555618 0.402774 1\n Ru Ru20 1 0.750000 0.222284 0.486107 1\n Ru Ru21 1 0.750000 0.888951 0.444441 1\n Ru Ru22 1 0.250000 0.777716 0.388893 1\n Ru Ru23 1 0.250000 0.444382 0.472226 1\n Ru Ru24 1 0.250000 0.111049 0.430559 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31023900\n_cell_length_b 7.22825183\n_cell_length_c 21.85188100\n_cell_angle_alpha 79.10877026\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru24\n_cell_volume 668.543203367\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.750000 0.553412 0.031908 1\n Ru Ru2 1 0.750000 0.226002 0.110419 1\n Ru Ru3 1 0.750000 0.887903 0.069956 1\n Ru Ru4 1 0.250000 0.778036 0.020310 1\n Ru Ru5 1 0.250000 0.441070 0.096487 1\n Ru Ru6 1 0.250000 0.101193 0.058612 1\n Ru Ru7 1 0.750000 0.555925 0.151826 1\n Ru Ru8 1 0.750000 0.223274 0.234612 1\n Ru Ru9 1 0.750000 0.889553 0.194982 1\n Ru Ru10 1 0.250000 0.779731 0.139073 1\n Ru Ru11 1 0.250000 0.444636 0.221896 1\n Ru Ru12 1 0.250000 0.111575 0.179675 1\n Ru Ru13 1 0.750000 0.555364 0.278104 1\n Ru Ru14 1 0.750000 0.220269 0.360927 1\n Ru Ru15 1 0.750000 0.888425 0.320325 1\n Ru Ru16 1 0.250000 0.776726 0.265388 1\n Ru Ru17 1 0.250000 0.444075 0.348174 1\n Ru Ru18 1 0.250000 0.110447 0.305018 1\n Ru Ru19 1 0.750000 0.558930 0.403513 1\n Ru Ru20 1 0.750000 0.221964 0.479690 1\n Ru Ru21 1 0.750000 0.898807 0.441388 1\n Ru Ru22 1 0.250000 0.773998 0.389581 1\n Ru Ru23 1 0.250000 0.446588 0.468092 1\n Ru Ru24 1 0.250000 0.112097 0.430044 1\n", "surface_energy": 3.2917289376125565, "surface_energy_EV_PER_ANG2": 0.20545356983705695, "tasks": { "OUC": 199, "slab": 380 } }, { "area_fraction": 0.0119808829296573, "initial_structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.22661976\n_cell_length_b 5.10341064\n_cell_length_c 26.47738470\n_cell_angle_alpha 86.78069388\n_cell_angle_beta 89.98419484\n_cell_angle_gamma 66.13788223\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru32\n_cell_volume 891.34875305\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.520828 0.427086 0.338543 1\n Ru Ru2 1 0.520828 0.927086 0.088543 1\n Ru Ru3 1 0.145828 0.489586 0.369793 1\n Ru Ru4 1 0.145828 0.989586 0.119793 1\n Ru Ru5 1 0.895828 0.364586 0.307293 1\n Ru Ru6 1 0.895828 0.864586 0.057293 1\n Ru Ru7 1 0.770828 0.552086 0.401043 1\n Ru Ru8 1 0.770828 0.052086 0.151043 1\n Ru Ru9 1 0.395828 0.614586 0.432293 1\n Ru Ru10 1 0.395828 0.114586 0.182293 1\n Ru Ru11 1 0.020828 0.677086 0.463543 1\n Ru Ru12 1 0.020828 0.177086 0.213543 1\n Ru Ru13 1 0.645828 0.739586 0.494793 1\n Ru Ru14 1 0.645828 0.239586 0.244793 1\n Ru Ru15 1 0.270828 0.302086 0.276043 1\n Ru Ru16 1 0.270828 0.802086 0.026043 1\n Ru Ru17 1 0.854172 0.010414 0.380207 1\n Ru Ru18 1 0.854172 0.510414 0.130207 1\n Ru Ru19 1 0.479172 0.072914 0.411457 1\n Ru Ru20 1 0.479172 0.572914 0.161457 1\n Ru Ru21 1 0.229172 0.947914 0.348957 1\n Ru Ru22 1 0.229172 0.447914 0.098957 1\n Ru Ru23 1 0.104172 0.135414 0.442707 1\n Ru Ru24 1 0.104172 0.635414 0.192707 1\n Ru Ru25 1 0.729172 0.197914 0.473957 1\n Ru Ru26 1 0.729172 0.697914 0.223957 1\n Ru Ru27 1 0.354172 0.760414 0.255207 1\n Ru Ru28 1 0.354172 0.260414 0.005207 1\n Ru Ru29 1 0.979172 0.822914 0.286457 1\n Ru Ru30 1 0.979172 0.322914 0.036457 1\n Ru Ru31 1 0.604172 0.885414 0.317707 1\n Ru Ru32 1 0.604172 0.385414 0.067707 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.22661976\n_cell_length_b 5.10341064\n_cell_length_c 26.47738470\n_cell_angle_alpha 86.78069388\n_cell_angle_beta 89.98419484\n_cell_angle_gamma 66.13788223\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru32\n_cell_volume 891.34875305\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.518836 0.428067 0.338702 1\n Ru Ru2 1 0.522730 0.928776 0.086812 1\n Ru Ru3 1 0.147546 0.487037 0.370213 1\n Ru Ru4 1 0.145114 0.985369 0.119267 1\n Ru Ru5 1 0.896074 0.364457 0.306610 1\n Ru Ru6 1 0.896936 0.869342 0.058649 1\n Ru Ru7 1 0.773238 0.558278 0.400563 1\n Ru Ru8 1 0.771888 0.052041 0.150600 1\n Ru Ru9 1 0.390981 0.620181 0.432328 1\n Ru Ru10 1 0.396346 0.113731 0.182019 1\n Ru Ru11 1 0.012470 0.685307 0.459218 1\n Ru Ru12 1 0.020606 0.176409 0.213611 1\n Ru Ru13 1 0.652673 0.732801 0.489231 1\n Ru Ru14 1 0.645633 0.240257 0.245127 1\n Ru Ru15 1 0.271540 0.301147 0.276069 1\n Ru Ru16 1 0.271963 0.799375 0.029233 1\n Ru Ru17 1 0.854886 0.014631 0.380733 1\n Ru Ru18 1 0.852454 0.512963 0.129787 1\n Ru Ru19 1 0.477270 0.071224 0.413188 1\n Ru Ru20 1 0.481164 0.571933 0.161298 1\n Ru Ru21 1 0.228112 0.947959 0.349400 1\n Ru Ru22 1 0.226762 0.441722 0.099437 1\n Ru Ru23 1 0.103064 0.130658 0.441351 1\n Ru Ru24 1 0.103926 0.635543 0.193390 1\n Ru Ru25 1 0.728037 0.200625 0.470767 1\n Ru Ru26 1 0.728460 0.698853 0.223931 1\n Ru Ru27 1 0.354367 0.759743 0.254873 1\n Ru Ru28 1 0.347327 0.267199 0.010769 1\n Ru Ru29 1 0.979394 0.823591 0.286389 1\n Ru Ru30 1 0.987530 0.314693 0.040782 1\n Ru Ru31 1 0.603654 0.886269 0.317981 1\n Ru Ru32 1 0.609019 0.379819 0.067672 1\n", "surface_energy": 3.1865596743028424, "surface_energy_EV_PER_ANG2": 0.19888942042085817, "tasks": { "OUC": 216, "slab": 1284 } }, { "area_fraction": 2.0645570404924912e-05, "initial_structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.72987600\n_cell_length_b 9.04703382\n_cell_length_c 21.84881600\n_cell_angle_alpha 98.68135177\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.84656610\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru32\n_cell_volume 891.329596039\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.854106 0.625000 0.101562 1\n Ru Ru2 1 0.104106 0.125000 0.070312 1\n Ru Ru3 1 0.604106 0.125000 0.007812 1\n Ru Ru4 1 0.354106 0.625000 0.039062 1\n Ru Ru5 1 0.395894 0.875000 0.117188 1\n Ru Ru6 1 0.645894 0.375000 0.085938 1\n Ru Ru7 1 0.145894 0.375000 0.023438 1\n Ru Ru8 1 0.895894 0.875000 0.054688 1\n Ru Ru9 1 0.854106 0.625000 0.226562 1\n Ru Ru10 1 0.104106 0.125000 0.195312 1\n Ru Ru11 1 0.604106 0.125000 0.132812 1\n Ru Ru12 1 0.354106 0.625000 0.164062 1\n Ru Ru13 1 0.395894 0.875000 0.242188 1\n Ru Ru14 1 0.645894 0.375000 0.210938 1\n Ru Ru15 1 0.145894 0.375000 0.148438 1\n Ru Ru16 1 0.895894 0.875000 0.179688 1\n Ru Ru17 1 0.854106 0.625000 0.351562 1\n Ru Ru18 1 0.104106 0.125000 0.320312 1\n Ru Ru19 1 0.604106 0.125000 0.257812 1\n Ru Ru20 1 0.354106 0.625000 0.289062 1\n Ru Ru21 1 0.395894 0.875000 0.367188 1\n Ru Ru22 1 0.645894 0.375000 0.335938 1\n Ru Ru23 1 0.145894 0.375000 0.273438 1\n Ru Ru24 1 0.895894 0.875000 0.304688 1\n Ru Ru25 1 0.854106 0.625000 0.476562 1\n Ru Ru26 1 0.104106 0.125000 0.445312 1\n Ru Ru27 1 0.604106 0.125000 0.382812 1\n Ru Ru28 1 0.354106 0.625000 0.414062 1\n Ru Ru29 1 0.395894 0.875000 0.492188 1\n Ru Ru30 1 0.645894 0.375000 0.460938 1\n Ru Ru31 1 0.145894 0.375000 0.398438 1\n Ru Ru32 1 0.895894 0.875000 0.429688 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.72987600\n_cell_length_b 9.04703382\n_cell_length_c 21.84881600\n_cell_angle_alpha 98.68135177\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.84656610\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru32\n_cell_volume 891.329596039\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.844165 0.625995 0.100414 1\n Ru Ru2 1 0.108738 0.125717 0.070263 1\n Ru Ru3 1 0.610446 0.128852 0.014923 1\n Ru Ru4 1 0.342764 0.628175 0.043222 1\n Ru Ru5 1 0.400039 0.875399 0.116210 1\n Ru Ru6 1 0.653856 0.372056 0.085470 1\n Ru Ru7 1 0.144669 0.373553 0.028497 1\n Ru Ru8 1 0.896287 0.880465 0.056902 1\n Ru Ru9 1 0.853250 0.624428 0.226111 1\n Ru Ru10 1 0.104628 0.124960 0.195820 1\n Ru Ru11 1 0.601512 0.124438 0.133779 1\n Ru Ru12 1 0.354986 0.623864 0.162924 1\n Ru Ru13 1 0.396218 0.874357 0.241050 1\n Ru Ru14 1 0.645882 0.375029 0.211259 1\n Ru Ru15 1 0.146025 0.374402 0.148017 1\n Ru Ru16 1 0.895514 0.875351 0.179600 1\n Ru Ru17 1 0.853975 0.625598 0.351983 1\n Ru Ru18 1 0.104486 0.124649 0.320400 1\n Ru Ru19 1 0.603782 0.125643 0.258950 1\n Ru Ru20 1 0.354118 0.624971 0.288741 1\n Ru Ru21 1 0.398488 0.875562 0.366221 1\n Ru Ru22 1 0.645014 0.376136 0.337076 1\n Ru Ru23 1 0.146750 0.375572 0.273889 1\n Ru Ru24 1 0.895372 0.875040 0.304180 1\n Ru Ru25 1 0.855331 0.626447 0.471503 1\n Ru Ru26 1 0.103713 0.119535 0.443098 1\n Ru Ru27 1 0.599961 0.124601 0.383790 1\n Ru Ru28 1 0.346144 0.627944 0.414530 1\n Ru Ru29 1 0.389554 0.871148 0.485077 1\n Ru Ru30 1 0.657236 0.371825 0.456778 1\n Ru Ru31 1 0.155835 0.374005 0.399586 1\n Ru Ru32 1 0.891262 0.874283 0.429737 1\n", "surface_energy": 3.3229859429950404, "surface_energy_EV_PER_ANG2": 0.20740447875451634, "tasks": { "OUC": 200, "slab": 389 } }, { "area_fraction": 0.014582673199474778, "initial_structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.10332756\n_cell_length_b 6.40093110\n_cell_length_c 21.06875524\n_cell_angle_alpha 93.14289063\n_cell_angle_beta 92.02663724\n_cell_angle_gamma 103.08208426\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru24\n_cell_volume 668.554796655\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.989610 0.805596 0.065974 1\n Ru Ru2 1 0.614609 0.472262 0.107641 1\n Ru Ru3 1 0.364610 0.138929 0.024307 1\n Ru Ru4 1 0.510390 0.861071 0.100693 1\n Ru Ru5 1 0.260391 0.527738 0.017359 1\n Ru Ru6 1 0.885390 0.194404 0.059026 1\n Ru Ru7 1 0.864610 0.805596 0.190974 1\n Ru Ru8 1 0.489609 0.472262 0.232641 1\n Ru Ru9 1 0.239610 0.138929 0.149307 1\n Ru Ru10 1 0.385390 0.861071 0.225693 1\n Ru Ru11 1 0.135391 0.527738 0.142359 1\n Ru Ru12 1 0.760390 0.194404 0.184026 1\n Ru Ru13 1 0.739610 0.805596 0.315974 1\n Ru Ru14 1 0.364609 0.472262 0.357641 1\n Ru Ru15 1 0.114610 0.138929 0.274307 1\n Ru Ru16 1 0.260390 0.861071 0.350693 1\n Ru Ru17 1 0.010391 0.527738 0.267359 1\n Ru Ru18 1 0.635390 0.194404 0.309026 1\n Ru Ru19 1 0.614610 0.805596 0.440974 1\n Ru Ru20 1 0.239609 0.472262 0.482641 1\n Ru Ru21 1 0.989610 0.138929 0.399307 1\n Ru Ru22 1 0.135390 0.861071 0.475693 1\n Ru Ru23 1 0.885391 0.527738 0.392359 1\n Ru Ru24 1 0.510390 0.194404 0.434026 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.10332756\n_cell_length_b 6.40093110\n_cell_length_c 21.06875524\n_cell_angle_alpha 93.14289063\n_cell_angle_beta 92.02663724\n_cell_angle_gamma 103.08208426\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru24\n_cell_volume 668.554796655\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.992646 0.811851 0.068072 1\n Ru Ru2 1 0.611991 0.475182 0.105893 1\n Ru Ru3 1 0.366359 0.135289 0.029921 1\n Ru Ru4 1 0.513333 0.857970 0.101563 1\n Ru Ru5 1 0.259204 0.528739 0.024081 1\n Ru Ru6 1 0.897064 0.202166 0.060275 1\n Ru Ru7 1 0.865533 0.804734 0.191637 1\n Ru Ru8 1 0.489578 0.472840 0.231896 1\n Ru Ru9 1 0.239401 0.135706 0.148232 1\n Ru Ru10 1 0.386071 0.862370 0.225565 1\n Ru Ru11 1 0.130890 0.525981 0.141520 1\n Ru Ru12 1 0.759957 0.194971 0.183721 1\n Ru Ru13 1 0.740043 0.805029 0.316279 1\n Ru Ru14 1 0.369110 0.474019 0.358480 1\n Ru Ru15 1 0.113929 0.137630 0.274435 1\n Ru Ru16 1 0.260599 0.864294 0.351768 1\n Ru Ru17 1 0.010422 0.527160 0.268104 1\n Ru Ru18 1 0.634467 0.195266 0.308363 1\n Ru Ru19 1 0.602936 0.797834 0.439725 1\n Ru Ru20 1 0.240796 0.471261 0.475919 1\n Ru Ru21 1 0.986667 0.142030 0.398437 1\n Ru Ru22 1 0.133641 0.864711 0.470079 1\n Ru Ru23 1 0.888009 0.524818 0.394107 1\n Ru Ru24 1 0.507354 0.188149 0.431928 1\n", "surface_energy": 3.2448638864047847, "surface_energy_EV_PER_ANG2": 0.20252848327807174, "tasks": { "OUC": 205, "slab": 388 } }, { "area_fraction": 0.16610964251313276, "initial_structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.73111304\n_cell_length_b 2.73111304\n_cell_length_c 25.87066300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99997683\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru6\n_cell_volume 167.115850904\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.333333 0.666667 0.041667 1\n Ru Ru2 1 0.666667 0.333333 0.125000 1\n Ru Ru3 1 0.333333 0.666667 0.208333 1\n Ru Ru4 1 0.666667 0.333333 0.291667 1\n Ru Ru5 1 0.333333 0.666667 0.375000 1\n Ru Ru6 1 0.666667 0.333333 0.458333 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.73111304\n_cell_length_b 2.73111304\n_cell_length_c 25.87066300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99997683\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru6\n_cell_volume 167.115850904\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.333333 0.666667 0.044332 1\n Ru Ru2 1 0.666667 0.333333 0.124481 1\n Ru Ru3 1 0.333333 0.666667 0.207722 1\n Ru Ru4 1 0.666667 0.333333 0.292278 1\n Ru Ru5 1 0.333333 0.666667 0.375519 1\n Ru Ru6 1 0.666667 0.333333 0.455668 1\n", "surface_energy": 2.5772374044140673, "surface_energy_EV_PER_ANG2": 0.16085851389650013, "tasks": { "OUC": 203, "slab": 382 } }, { "area_fraction": 0.09342780815155073, "initial_structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.73091409\n_cell_length_b 6.95927446\n_cell_length_c 25.60425307\n_cell_angle_alpha 94.87636233\n_cell_angle_beta 90.00000138\n_cell_angle_gamma 66.89523697\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru16\n_cell_volume 445.666091826\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.208296 0.791704 0.114574 1\n Ru Ru2 1 0.458296 0.041704 0.052074 1\n Ru Ru3 1 0.958296 0.541704 0.177074 1\n Ru Ru4 1 0.708296 0.291704 0.239574 1\n Ru Ru5 1 0.541704 0.958296 0.197926 1\n Ru Ru6 1 0.791704 0.208296 0.135426 1\n Ru Ru7 1 0.291704 0.708296 0.010426 1\n Ru Ru8 1 0.041704 0.458296 0.072926 1\n Ru Ru9 1 0.208296 0.791704 0.364574 1\n Ru Ru10 1 0.458296 0.041704 0.302074 1\n Ru Ru11 1 0.958296 0.541704 0.427074 1\n Ru Ru12 1 0.708296 0.291704 0.489574 1\n Ru Ru13 1 0.541704 0.958296 0.447926 1\n Ru Ru14 1 0.791704 0.208296 0.385426 1\n Ru Ru15 1 0.291704 0.708296 0.260426 1\n Ru Ru16 1 0.041704 0.458296 0.322926 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.73091409\n_cell_length_b 6.95927446\n_cell_length_c 25.60425307\n_cell_angle_alpha 94.87636233\n_cell_angle_beta 90.00000138\n_cell_angle_gamma 66.89523697\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru16\n_cell_volume 445.666091826\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.208328 0.791672 0.113610 1\n Ru Ru2 1 0.462170 0.037830 0.053963 1\n Ru Ru3 1 0.960080 0.539920 0.176767 1\n Ru Ru4 1 0.706752 0.293248 0.240554 1\n Ru Ru5 1 0.541256 0.958744 0.197970 1\n Ru Ru6 1 0.790192 0.209808 0.136055 1\n Ru Ru7 1 0.290613 0.709387 0.015889 1\n Ru Ru8 1 0.038157 0.461843 0.072784 1\n Ru Ru9 1 0.209808 0.790192 0.363945 1\n Ru Ru10 1 0.458744 0.041256 0.302030 1\n Ru Ru11 1 0.961843 0.538157 0.427216 1\n Ru Ru12 1 0.709387 0.290613 0.484111 1\n Ru Ru13 1 0.537830 0.962170 0.446037 1\n Ru Ru14 1 0.791672 0.208328 0.386390 1\n Ru Ru15 1 0.293248 0.706752 0.259446 1\n Ru Ru16 1 0.039920 0.460080 0.323233 1\n", "surface_energy": 3.047412763956872, "surface_energy_EV_PER_ANG2": 0.1902045529836532, "tasks": { "OUC": 212, "slab": 536 } }, { "area_fraction": 0.4333167803815584, "initial_structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.73079625\n_cell_length_b 5.10325035\n_cell_length_c 28.39812554\n_cell_angle_alpha 117.62781039\n_cell_angle_beta 90.00000360\n_cell_angle_gamma 74.48119156\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru12\n_cell_volume 334.2597262\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.375000 0.250000 0.048563 1\n Ru Ru2 1 0.875000 0.250000 0.131896 1\n Ru Ru3 1 0.625000 0.750000 0.118104 1\n Ru Ru4 1 0.125000 0.750000 0.034770 1\n Ru Ru5 1 0.375000 0.250000 0.215230 1\n Ru Ru6 1 0.875000 0.250000 0.298563 1\n Ru Ru7 1 0.625000 0.750000 0.284770 1\n Ru Ru8 1 0.125000 0.750000 0.201437 1\n Ru Ru9 1 0.375000 0.250000 0.381896 1\n Ru Ru10 1 0.875000 0.250000 0.465230 1\n Ru Ru11 1 0.625000 0.750000 0.451437 1\n Ru Ru12 1 0.125000 0.750000 0.368104 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.73079625\n_cell_length_b 5.10325035\n_cell_length_c 28.39812554\n_cell_angle_alpha 117.62781039\n_cell_angle_beta 90.00000360\n_cell_angle_gamma 74.48119156\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru12\n_cell_volume 334.2597262\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.375071 0.249858 0.050296 1\n Ru Ru2 1 0.875889 0.248221 0.130682 1\n Ru Ru3 1 0.623681 0.752637 0.117723 1\n Ru Ru4 1 0.118936 0.762129 0.038575 1\n Ru Ru5 1 0.374579 0.250842 0.215509 1\n Ru Ru6 1 0.875125 0.249750 0.298280 1\n Ru Ru7 1 0.625421 0.749158 0.284491 1\n Ru Ru8 1 0.124875 0.750250 0.201720 1\n Ru Ru9 1 0.376319 0.247363 0.382277 1\n Ru Ru10 1 0.881064 0.237871 0.461425 1\n Ru Ru11 1 0.624929 0.750142 0.449704 1\n Ru Ru12 1 0.124111 0.751779 0.369318 1\n", "surface_energy": 2.8773636207620887, "surface_energy_EV_PER_ANG2": 0.1795909197898944, "tasks": { "OUC": 202, "slab": 386 } }, { "area_fraction": 0.208616852078031, "initial_structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.73111254\n_cell_length_b 4.31176800\n_cell_length_c 27.31113000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000658\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru10\n_cell_volume 278.525724055\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.333334 0.250000 0.033333 1\n Ru Ru2 1 0.666666 0.750000 0.066667 1\n Ru Ru3 1 0.333334 0.250000 0.133333 1\n Ru Ru4 1 0.666666 0.750000 0.166667 1\n Ru Ru5 1 0.333334 0.250000 0.233333 1\n Ru Ru6 1 0.666666 0.750000 0.266667 1\n Ru Ru7 1 0.333334 0.250000 0.333333 1\n Ru Ru8 1 0.666666 0.750000 0.366667 1\n Ru Ru9 1 0.333334 0.250000 0.433333 1\n Ru Ru10 1 0.666666 0.750000 0.466667 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.73111254\n_cell_length_b 4.31176800\n_cell_length_c 27.31113000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000658\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru10\n_cell_volume 278.525724055\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.310645 0.250000 0.037871 1\n Ru Ru2 1 0.664910 0.750000 0.067018 1\n Ru Ru3 1 0.334690 0.250000 0.133062 1\n Ru Ru4 1 0.669887 0.750000 0.166023 1\n Ru Ru5 1 0.332201 0.250000 0.233560 1\n Ru Ru6 1 0.667799 0.750000 0.266440 1\n Ru Ru7 1 0.330113 0.250000 0.333977 1\n Ru Ru8 1 0.665310 0.750000 0.366938 1\n Ru Ru9 1 0.335090 0.250000 0.432982 1\n Ru Ru10 1 0.689355 0.750000 0.462129 1\n", "surface_energy": 2.90607858667531, "surface_energy_EV_PER_ANG2": 0.18138316707587523, "tasks": { "OUC": 201, "slab": 1277 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.73105611\n_cell_length_b 9.04716058\n_cell_length_c 28.37936386\n_cell_angle_alpha 105.15327640\n_cell_angle_beta 90.00000148\n_cell_angle_gamma 81.31891410\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru24\n_cell_volume 668.498890314\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.437500 0.125000 0.038184 1\n Ru Ru2 1 0.187500 0.625000 0.079851 1\n Ru Ru3 1 0.937500 0.125000 0.121518 1\n Ru Ru4 1 0.687500 0.625000 0.163184 1\n Ru Ru5 1 0.812500 0.375000 0.086816 1\n Ru Ru6 1 0.562500 0.875000 0.128482 1\n Ru Ru7 1 0.312500 0.375000 0.003482 1\n Ru Ru8 1 0.062500 0.875000 0.045149 1\n Ru Ru9 1 0.437500 0.125000 0.204851 1\n Ru Ru10 1 0.187500 0.625000 0.246518 1\n Ru Ru11 1 0.937500 0.125000 0.288184 1\n Ru Ru12 1 0.687500 0.625000 0.329851 1\n Ru Ru13 1 0.812500 0.375000 0.253482 1\n Ru Ru14 1 0.562500 0.875000 0.295149 1\n Ru Ru15 1 0.312500 0.375000 0.170149 1\n Ru Ru16 1 0.062500 0.875000 0.211816 1\n Ru Ru17 1 0.437500 0.125000 0.371518 1\n Ru Ru18 1 0.187500 0.625000 0.413184 1\n Ru Ru19 1 0.937500 0.125000 0.454851 1\n Ru Ru20 1 0.687500 0.625000 0.496518 1\n Ru Ru21 1 0.812500 0.375000 0.420149 1\n Ru Ru22 1 0.562500 0.875000 0.461816 1\n Ru Ru23 1 0.312500 0.375000 0.336816 1\n Ru Ru24 1 0.062500 0.875000 0.378482 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.73105611\n_cell_length_b 9.04716058\n_cell_length_c 28.37936386\n_cell_angle_alpha 105.15327640\n_cell_angle_beta 90.00000148\n_cell_angle_gamma 81.31891410\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru24\n_cell_volume 668.498890314\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.436048 0.127903 0.040557 1\n Ru Ru2 1 0.188483 0.623034 0.079016 1\n Ru Ru3 1 0.937676 0.124647 0.121003 1\n Ru Ru4 1 0.686995 0.626010 0.162022 1\n Ru Ru5 1 0.811376 0.377249 0.087491 1\n Ru Ru6 1 0.563352 0.873295 0.127509 1\n Ru Ru7 1 0.314658 0.370684 0.008319 1\n Ru Ru8 1 0.057687 0.884627 0.048490 1\n Ru Ru9 1 0.437576 0.124848 0.205395 1\n Ru Ru10 1 0.187615 0.624771 0.246457 1\n Ru Ru11 1 0.937284 0.125431 0.288121 1\n Ru Ru12 1 0.687647 0.624706 0.329061 1\n Ru Ru13 1 0.812385 0.375229 0.253543 1\n Ru Ru14 1 0.562424 0.875152 0.294605 1\n Ru Ru15 1 0.312353 0.375294 0.170939 1\n Ru Ru16 1 0.062716 0.874569 0.211879 1\n Ru Ru17 1 0.436648 0.126705 0.372491 1\n Ru Ru18 1 0.188624 0.622751 0.412509 1\n Ru Ru19 1 0.942313 0.115373 0.451510 1\n Ru Ru20 1 0.685342 0.629316 0.491681 1\n Ru Ru21 1 0.811517 0.376966 0.420984 1\n Ru Ru22 1 0.563952 0.872097 0.459443 1\n Ru Ru23 1 0.313005 0.373990 0.337979 1\n Ru Ru24 1 0.062324 0.875353 0.378997 1\n", "surface_energy": 3.2775083075630422, "surface_energy_EV_PER_ANG2": 0.20456598788107613, "tasks": { "OUC": 206, "slab": 1279 } }, { "area_fraction": 0.007331735847105399, "initial_structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.73056600\n_cell_length_b 5.10461777\n_cell_length_c 21.84618800\n_cell_angle_alpha 105.51441175\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.39577181\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru16\n_cell_volume 445.68203824\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.041581 0.250000 0.078125 1\n Ru Ru2 1 0.541581 0.250000 0.015625 1\n Ru Ru3 1 0.458419 0.750000 0.109375 1\n Ru Ru4 1 0.958419 0.750000 0.046875 1\n Ru Ru5 1 0.041581 0.250000 0.203125 1\n Ru Ru6 1 0.541581 0.250000 0.140625 1\n Ru Ru7 1 0.458419 0.750000 0.234375 1\n Ru Ru8 1 0.958419 0.750000 0.171875 1\n Ru Ru9 1 0.041581 0.250000 0.328125 1\n Ru Ru10 1 0.541581 0.250000 0.265625 1\n Ru Ru11 1 0.458419 0.750000 0.359375 1\n Ru Ru12 1 0.958419 0.750000 0.296875 1\n Ru Ru13 1 0.041581 0.250000 0.453125 1\n Ru Ru14 1 0.541581 0.250000 0.390625 1\n Ru Ru15 1 0.458419 0.750000 0.484375 1\n Ru Ru16 1 0.958419 0.750000 0.421875 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.73056600\n_cell_length_b 5.10461777\n_cell_length_c 21.84618800\n_cell_angle_alpha 105.51441175\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.39577181\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru16\n_cell_volume 445.68203824\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.043604 0.254730 0.077434 1\n Ru Ru2 1 0.539998 0.258406 0.023466 1\n Ru Ru3 1 0.461586 0.747916 0.107245 1\n Ru Ru4 1 0.954572 0.758512 0.050180 1\n Ru Ru5 1 0.041829 0.248828 0.203549 1\n Ru Ru6 1 0.538495 0.251426 0.141258 1\n Ru Ru7 1 0.458302 0.749647 0.233681 1\n Ru Ru8 1 0.957502 0.750039 0.171757 1\n Ru Ru9 1 0.042498 0.249961 0.328243 1\n Ru Ru10 1 0.541698 0.250353 0.266319 1\n Ru Ru11 1 0.461505 0.748574 0.358742 1\n Ru Ru12 1 0.958171 0.751172 0.296451 1\n Ru Ru13 1 0.045428 0.241488 0.449820 1\n Ru Ru14 1 0.538414 0.252084 0.392755 1\n Ru Ru15 1 0.460002 0.741594 0.476534 1\n Ru Ru16 1 0.956396 0.745270 0.422566 1\n", "surface_energy": 3.2572740185061697, "surface_energy_EV_PER_ANG2": 0.20330306283510788, "tasks": { "OUC": 198, "slab": 381 } }, { "area_fraction": 0.06354858432605075, "initial_structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.73239450\n_cell_length_b 5.10240393\n_cell_length_c 27.83300168\n_cell_angle_alpha 84.08274392\n_cell_angle_beta 90.00000363\n_cell_angle_gamma 90.00000222\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru24\n_cell_volume 668.491106505\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.333359 0.166667 0.145833 1\n Ru Ru2 1 0.833359 0.000000 0.187500 1\n Ru Ru3 1 0.333359 0.500000 0.062500 1\n Ru Ru4 1 0.333359 0.833333 0.229167 1\n Ru Ru5 1 0.833359 0.333333 0.104167 1\n Ru Ru6 1 0.833359 0.666667 0.020833 1\n Ru Ru7 1 0.166641 0.000000 0.062500 1\n Ru Ru8 1 0.666641 0.833333 0.104167 1\n Ru Ru9 1 0.166641 0.333333 0.229167 1\n Ru Ru10 1 0.166641 0.666667 0.145833 1\n Ru Ru11 1 0.666641 0.166667 0.020833 1\n Ru Ru12 1 0.666641 0.500000 0.187500 1\n Ru Ru13 1 0.333359 0.166667 0.395833 1\n Ru Ru14 1 0.833359 0.000000 0.437500 1\n Ru Ru15 1 0.333359 0.500000 0.312500 1\n Ru Ru16 1 0.333359 0.833333 0.479167 1\n Ru Ru17 1 0.833359 0.333333 0.354167 1\n Ru Ru18 1 0.833359 0.666667 0.270833 1\n Ru Ru19 1 0.166641 0.000000 0.312500 1\n Ru Ru20 1 0.666641 0.833333 0.354167 1\n Ru Ru21 1 0.166641 0.333333 0.479167 1\n Ru Ru22 1 0.166641 0.666667 0.395833 1\n Ru Ru23 1 0.666641 0.166667 0.270833 1\n Ru Ru24 1 0.666641 0.500000 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.73239450\n_cell_length_b 5.10240393\n_cell_length_c 27.83300168\n_cell_angle_alpha 84.08274392\n_cell_angle_beta 90.00000363\n_cell_angle_gamma 90.00000222\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru24\n_cell_volume 668.491106505\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.331421 0.169519 0.145398 1\n Ru Ru2 1 0.834742 0.998768 0.187608 1\n Ru Ru3 1 0.329547 0.501751 0.061904 1\n Ru Ru4 1 0.332702 0.834632 0.229174 1\n Ru Ru5 1 0.838707 0.331608 0.104424 1\n Ru Ru6 1 0.826126 0.665793 0.025694 1\n Ru Ru7 1 0.170453 0.001751 0.061904 1\n Ru Ru8 1 0.661293 0.831608 0.104424 1\n Ru Ru9 1 0.167298 0.334632 0.229174 1\n Ru Ru10 1 0.168579 0.669519 0.145398 1\n Ru Ru11 1 0.673874 0.165793 0.025694 1\n Ru Ru12 1 0.665258 0.498768 0.187608 1\n Ru Ru13 1 0.338707 0.168392 0.395576 1\n Ru Ru14 1 0.829547 0.998249 0.438096 1\n Ru Ru15 1 0.334742 0.501232 0.312392 1\n Ru Ru16 1 0.326126 0.834207 0.474306 1\n Ru Ru17 1 0.831421 0.330481 0.354602 1\n Ru Ru18 1 0.832702 0.665368 0.270826 1\n Ru Ru19 1 0.165258 0.001232 0.312392 1\n Ru Ru20 1 0.668579 0.830481 0.354602 1\n Ru Ru21 1 0.173874 0.334207 0.474306 1\n Ru Ru22 1 0.161293 0.668392 0.395576 1\n Ru Ru23 1 0.667298 0.165368 0.270826 1\n Ru Ru24 1 0.670453 0.498249 0.438096 1\n", "surface_energy": 3.1105885691431427, "surface_energy_EV_PER_ANG2": 0.19414767677933967, "tasks": { "OUC": 211, "slab": 537 } } ], "weighted_surface_energy": 2.876556234409637, "weighted_surface_energy_EV_PER_ANG2": 0.17954052669511264 }, { "e_above_hull": 0, "material_id": "mp-94", "polymorph": 0, "pretty_formula": "Cd", "shape_factor": 5.794884726835501, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.16032037803579596, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.62256200\n_cell_length_b 5.25533000\n_cell_length_c 24.34901800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd\n_chemical_formula_sum Cd16\n_cell_volume 719.474980148\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.750000 0.333047 0.000000 1\n Cd Cd2 1 0.750000 0.833047 0.062500 1\n Cd Cd3 1 0.250000 0.666953 0.000000 1\n Cd Cd4 1 0.250000 0.166953 0.062500 1\n Cd Cd5 1 0.750000 0.333047 0.125000 1\n Cd Cd6 1 0.750000 0.833047 0.187500 1\n Cd Cd7 1 0.250000 0.666953 0.125000 1\n Cd Cd8 1 0.250000 0.166953 0.187500 1\n Cd Cd9 1 0.750000 0.333047 0.250000 1\n Cd Cd10 1 0.750000 0.833047 0.312500 1\n Cd Cd11 1 0.250000 0.666953 0.250000 1\n Cd Cd12 1 0.250000 0.166953 0.312500 1\n Cd Cd13 1 0.750000 0.333047 0.375000 1\n Cd Cd14 1 0.750000 0.833047 0.437500 1\n Cd Cd15 1 0.250000 0.666953 0.375000 1\n Cd Cd16 1 0.250000 0.166953 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.62256200\n_cell_length_b 5.25533000\n_cell_length_c 24.34901800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd\n_chemical_formula_sum Cd16\n_cell_volume 719.474980148\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.750000 0.383358 0.992175 1\n Cd Cd2 1 0.750000 0.873275 0.051527 1\n Cd Cd3 1 0.250000 0.616642 0.992175 1\n Cd Cd4 1 0.250000 0.126725 0.051527 1\n Cd Cd5 1 0.750000 0.363817 0.122529 1\n Cd Cd6 1 0.750000 0.860646 0.185156 1\n Cd Cd7 1 0.250000 0.636183 0.122529 1\n Cd Cd8 1 0.250000 0.139354 0.185156 1\n Cd Cd9 1 0.750000 0.360646 0.252344 1\n Cd Cd10 1 0.750000 0.863817 0.314971 1\n Cd Cd11 1 0.250000 0.639354 0.252344 1\n Cd Cd12 1 0.250000 0.136183 0.314971 1\n Cd Cd13 1 0.750000 0.373275 0.385973 1\n Cd Cd14 1 0.750000 0.883358 0.445325 1\n Cd Cd15 1 0.250000 0.626725 0.385973 1\n Cd Cd16 1 0.250000 0.116642 0.445325 1\n", "surface_energy": 0.48253800820001796, "surface_energy_EV_PER_ANG2": 0.03011765496057551, "tasks": { "OUC": 492, "slab": 651 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.64841800\n_cell_length_b 7.99152859\n_cell_length_c 24.38918400\n_cell_angle_alpha 79.00388222\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd\n_chemical_formula_sum Cd24\n_cell_volume 1080.70273661\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.750000 0.555748 0.027766 1\n Cd Cd2 1 0.750000 0.222414 0.111099 1\n Cd Cd3 1 0.750000 0.889081 0.069432 1\n Cd Cd4 1 0.250000 0.777586 0.013901 1\n Cd Cd5 1 0.250000 0.444252 0.097234 1\n Cd Cd6 1 0.250000 0.110919 0.055568 1\n Cd Cd7 1 0.750000 0.555748 0.152766 1\n Cd Cd8 1 0.750000 0.222414 0.236099 1\n Cd Cd9 1 0.750000 0.889081 0.194432 1\n Cd Cd10 1 0.250000 0.777586 0.138901 1\n Cd Cd11 1 0.250000 0.444252 0.222234 1\n Cd Cd12 1 0.250000 0.110919 0.180568 1\n Cd Cd13 1 0.750000 0.555748 0.277766 1\n Cd Cd14 1 0.750000 0.222414 0.361099 1\n Cd Cd15 1 0.750000 0.889081 0.319432 1\n Cd Cd16 1 0.250000 0.777586 0.263901 1\n Cd Cd17 1 0.250000 0.444252 0.347234 1\n Cd Cd18 1 0.250000 0.110919 0.305568 1\n Cd Cd19 1 0.750000 0.555748 0.402766 1\n Cd Cd20 1 0.750000 0.222414 0.486099 1\n Cd Cd21 1 0.750000 0.889081 0.444432 1\n Cd Cd22 1 0.250000 0.777586 0.388901 1\n Cd Cd23 1 0.250000 0.444252 0.472234 1\n Cd Cd24 1 0.250000 0.110919 0.430568 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.64841800\n_cell_length_b 7.99152859\n_cell_length_c 24.38918400\n_cell_angle_alpha 79.00388222\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd\n_chemical_formula_sum Cd24\n_cell_volume 1080.70273661\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.750000 0.630340 0.014966 1\n Cd Cd2 1 0.750000 0.280107 0.087179 1\n Cd Cd3 1 0.750000 0.967540 0.043003 1\n Cd Cd4 1 0.250000 0.789867 0.018195 1\n Cd Cd5 1 0.250000 0.449872 0.094073 1\n Cd Cd6 1 0.250000 0.112106 0.062090 1\n Cd Cd7 1 0.750000 0.589241 0.143618 1\n Cd Cd8 1 0.750000 0.246483 0.221365 1\n Cd Cd9 1 0.750000 0.922263 0.178004 1\n Cd Cd10 1 0.250000 0.765018 0.149616 1\n Cd Cd11 1 0.250000 0.424646 0.229505 1\n Cd Cd12 1 0.250000 0.098273 0.190225 1\n Cd Cd13 1 0.750000 0.575354 0.270495 1\n Cd Cd14 1 0.750000 0.234982 0.350384 1\n Cd Cd15 1 0.750000 0.901727 0.309775 1\n Cd Cd16 1 0.250000 0.753517 0.278635 1\n Cd Cd17 1 0.250000 0.410759 0.356382 1\n Cd Cd18 1 0.250000 0.077737 0.321997 1\n Cd Cd19 1 0.750000 0.550128 0.405927 1\n Cd Cd20 1 0.750000 0.210133 0.481805 1\n Cd Cd21 1 0.750000 0.887894 0.437910 1\n Cd Cd22 1 0.250000 0.719893 0.412821 1\n Cd Cd23 1 0.250000 0.369660 0.485034 1\n Cd Cd24 1 0.250000 0.032460 0.456997 1\n", "surface_energy": 0.43398117637002137, "surface_energy_EV_PER_ANG2": 0.02708697575565713, "tasks": { "OUC": 493, "slab": 660 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.00596245\n_cell_length_b 6.50462746\n_cell_length_c 24.03798900\n_cell_angle_alpha 103.35418819\n_cell_angle_beta 79.18392565\n_cell_angle_gamma 69.16034624\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd\n_chemical_formula_sum Cd24\n_cell_volume 1087.00293268\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.027967 0.249994 0.076377 1\n Cd Cd2 1 0.361300 0.249994 0.118043 1\n Cd Cd3 1 0.694633 0.249994 0.034710 1\n Cd Cd4 1 0.638700 0.750006 0.006957 1\n Cd Cd5 1 0.972033 0.750006 0.048623 1\n Cd Cd6 1 0.305367 0.750006 0.090290 1\n Cd Cd7 1 0.027967 0.249994 0.201377 1\n Cd Cd8 1 0.361300 0.249994 0.243043 1\n Cd Cd9 1 0.694633 0.249994 0.159710 1\n Cd Cd10 1 0.638700 0.750006 0.131957 1\n Cd Cd11 1 0.972033 0.750006 0.173623 1\n Cd Cd12 1 0.305367 0.750006 0.215290 1\n Cd Cd13 1 0.027967 0.249994 0.326377 1\n Cd Cd14 1 0.361300 0.249994 0.368043 1\n Cd Cd15 1 0.694633 0.249994 0.284710 1\n Cd Cd16 1 0.638700 0.750006 0.256957 1\n Cd Cd17 1 0.972033 0.750006 0.298623 1\n Cd Cd18 1 0.305367 0.750006 0.340290 1\n Cd Cd19 1 0.027967 0.249994 0.451377 1\n Cd Cd20 1 0.361300 0.249994 0.493043 1\n Cd Cd21 1 0.694633 0.249994 0.409710 1\n Cd Cd22 1 0.638700 0.750006 0.381957 1\n Cd Cd23 1 0.972033 0.750006 0.423623 1\n Cd Cd24 1 0.305367 0.750006 0.465290 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.00596245\n_cell_length_b 6.50462746\n_cell_length_c 24.03798900\n_cell_angle_alpha 103.35418819\n_cell_angle_beta 79.18392565\n_cell_angle_gamma 69.16034624\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd\n_chemical_formula_sum Cd24\n_cell_volume 1087.00293268\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.988765 0.346400 0.086691 1\n Cd Cd2 1 0.330955 0.319230 0.121932 1\n Cd Cd3 1 0.651450 0.387160 0.044765 1\n Cd Cd4 1 0.630127 0.932802 0.004297 1\n Cd Cd5 1 0.975280 0.879541 0.033071 1\n Cd Cd6 1 0.317605 0.831924 0.064074 1\n Cd Cd7 1 0.004293 0.269201 0.212495 1\n Cd Cd8 1 0.337435 0.247017 0.253156 1\n Cd Cd9 1 0.662101 0.296859 0.172428 1\n Cd Cd10 1 0.644997 0.829435 0.124591 1\n Cd Cd11 1 0.992922 0.801317 0.157937 1\n Cd Cd12 1 0.323149 0.778228 0.201845 1\n Cd Cd13 1 0.007078 0.198683 0.342063 1\n Cd Cd14 1 0.355003 0.170565 0.375409 1\n Cd Cd15 1 0.676851 0.221772 0.298155 1\n Cd Cd16 1 0.662565 0.752983 0.246844 1\n Cd Cd17 1 0.995707 0.730799 0.287505 1\n Cd Cd18 1 0.337899 0.703141 0.327572 1\n Cd Cd19 1 0.024720 0.120459 0.466929 1\n Cd Cd20 1 0.369873 0.067198 0.495703 1\n Cd Cd21 1 0.682395 0.168076 0.435926 1\n Cd Cd22 1 0.669045 0.680770 0.378068 1\n Cd Cd23 1 0.011235 0.653600 0.413309 1\n Cd Cd24 1 0.348550 0.612840 0.455235 1\n", "surface_energy": 0.4810981967447061, "surface_energy_EV_PER_ANG2": 0.030027788993786438, "tasks": { "OUC": 495, "slab": 668 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.24133100\n_cell_length_b 11.91349216\n_cell_length_c 23.98340700\n_cell_angle_alpha 97.22814815\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 77.29246218\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd\n_chemical_formula_sum Cd32\n_cell_volume 1448.70017874\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.755842 0.632294 0.060502 1\n Cd Cd2 1 0.054791 0.156630 0.098691 1\n Cd Cd3 1 0.536219 0.181392 0.031581 1\n Cd Cd4 1 0.205236 0.713906 0.021155 1\n Cd Cd5 1 0.448065 0.910804 0.071632 1\n Cd Cd6 1 0.693677 0.398657 0.100013 1\n Cd Cd7 1 0.187574 0.416854 0.036848 1\n Cd Cd8 1 0.917696 0.959087 0.014595 1\n Cd Cd9 1 0.801758 0.631664 0.201338 1\n Cd Cd10 1 0.063553 0.120022 0.227411 1\n Cd Cd11 1 0.563867 0.126422 0.163312 1\n Cd Cd12 1 0.294345 0.630896 0.139010 1\n Cd Cd13 1 0.436345 0.876112 0.204714 1\n Cd Cd14 1 0.696790 0.372672 0.230392 1\n Cd Cd15 1 0.195771 0.384833 0.169417 1\n Cd Cd16 1 0.939506 0.876714 0.141047 1\n Cd Cd17 1 0.804229 0.615167 0.330583 1\n Cd Cd18 1 0.060494 0.123286 0.358953 1\n Cd Cd19 1 0.563655 0.123888 0.295285 1\n Cd Cd20 1 0.303210 0.627328 0.269608 1\n Cd Cd21 1 0.436133 0.873578 0.336688 1\n Cd Cd22 1 0.705655 0.369104 0.360990 1\n Cd Cd23 1 0.198242 0.368336 0.298662 1\n Cd Cd24 1 0.936447 0.879978 0.272589 1\n Cd Cd25 1 0.812426 0.583146 0.463151 1\n Cd Cd26 1 0.082304 0.040913 0.485404 1\n Cd Cd27 1 0.551935 0.089196 0.428367 1\n Cd Cd28 1 0.306323 0.601343 0.399986 1\n Cd Cd29 1 0.463781 0.818608 0.468419 1\n Cd Cd30 1 0.794764 0.286094 0.478845 1\n Cd Cd31 1 0.244158 0.367706 0.439498 1\n Cd Cd32 1 0.945209 0.843370 0.401309 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.24133100\n_cell_length_b 11.91349216\n_cell_length_c 23.98340700\n_cell_angle_alpha 97.22814815\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 77.29246218\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd\n_chemical_formula_sum Cd32\n_cell_volume 1448.70017874\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.758322 0.634672 0.060318 1\n Cd Cd2 1 0.055749 0.158811 0.098092 1\n Cd Cd3 1 0.537508 0.182869 0.030956 1\n Cd Cd4 1 0.208650 0.718418 0.021920 1\n Cd Cd5 1 0.447907 0.916473 0.072261 1\n Cd Cd6 1 0.693883 0.400001 0.100889 1\n Cd Cd7 1 0.186336 0.417488 0.038424 1\n Cd Cd8 1 0.917779 0.960262 0.013094 1\n Cd Cd9 1 0.802516 0.629543 0.200288 1\n Cd Cd10 1 0.067031 0.117771 0.227227 1\n Cd Cd11 1 0.564558 0.130099 0.163638 1\n Cd Cd12 1 0.293018 0.632898 0.138325 1\n Cd Cd13 1 0.439307 0.873254 0.204459 1\n Cd Cd14 1 0.698394 0.371532 0.231329 1\n Cd Cd15 1 0.197393 0.385623 0.170851 1\n Cd Cd16 1 0.938617 0.881447 0.141433 1\n Cd Cd17 1 0.802607 0.614377 0.329149 1\n Cd Cd18 1 0.061383 0.118553 0.358567 1\n Cd Cd19 1 0.560693 0.126746 0.295540 1\n Cd Cd20 1 0.301606 0.628468 0.268671 1\n Cd Cd21 1 0.435442 0.869901 0.336362 1\n Cd Cd22 1 0.706982 0.367102 0.361675 1\n Cd Cd23 1 0.197484 0.370457 0.299712 1\n Cd Cd24 1 0.932969 0.882229 0.272773 1\n Cd Cd25 1 0.813664 0.582512 0.461575 1\n Cd Cd26 1 0.082221 0.039738 0.486905 1\n Cd Cd27 1 0.552093 0.083527 0.427738 1\n Cd Cd28 1 0.306117 0.599999 0.399110 1\n Cd Cd29 1 0.462492 0.817131 0.469044 1\n Cd Cd30 1 0.791350 0.281582 0.478080 1\n Cd Cd31 1 0.241678 0.365328 0.439682 1\n Cd Cd32 1 0.944251 0.841189 0.401908 1\n", "surface_energy": 0.4505258472866675, "surface_energy_EV_PER_ANG2": 0.028119612939953856, "tasks": { "OUC": 502, "slab": 672 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.48668195\n_cell_length_b 7.80578600\n_cell_length_c 23.39369928\n_cell_angle_alpha 83.85555739\n_cell_angle_beta 87.73692646\n_cell_angle_gamma 67.29327600\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd\n_chemical_formula_sum Cd24\n_cell_volume 1086.42098545\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.010566 0.805443 0.934038 1\n Cd Cd2 1 0.385566 0.472109 0.892371 1\n Cd Cd3 1 0.635566 0.138776 0.975704 1\n Cd Cd4 1 0.489434 0.861224 0.899296 1\n Cd Cd5 1 0.739434 0.527891 0.982629 1\n Cd Cd6 1 0.114434 0.194557 0.940962 1\n Cd Cd7 1 0.135566 0.805443 0.809038 1\n Cd Cd8 1 0.510566 0.472109 0.767371 1\n Cd Cd9 1 0.760566 0.138776 0.850704 1\n Cd Cd10 1 0.614434 0.861224 0.774296 1\n Cd Cd11 1 0.864434 0.527891 0.857629 1\n Cd Cd12 1 0.239434 0.194557 0.815962 1\n Cd Cd13 1 0.260566 0.805443 0.684038 1\n Cd Cd14 1 0.635566 0.472109 0.642371 1\n Cd Cd15 1 0.885566 0.138776 0.725704 1\n Cd Cd16 1 0.739434 0.861224 0.649296 1\n Cd Cd17 1 0.989434 0.527891 0.732629 1\n Cd Cd18 1 0.364434 0.194557 0.690962 1\n Cd Cd19 1 0.385566 0.805443 0.559038 1\n Cd Cd20 1 0.760566 0.472109 0.517371 1\n Cd Cd21 1 0.010566 0.138776 0.600704 1\n Cd Cd22 1 0.864434 0.861224 0.524296 1\n Cd Cd23 1 0.114434 0.527891 0.607629 1\n Cd Cd24 1 0.489434 0.194557 0.565962 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.48668195\n_cell_length_b 7.80578600\n_cell_length_c 23.39369928\n_cell_angle_alpha 83.85555739\n_cell_angle_beta 87.73692646\n_cell_angle_gamma 67.29327600\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd\n_chemical_formula_sum Cd24\n_cell_volume 1086.42098545\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.972216 0.807525 0.922920 1\n Cd Cd2 1 0.364263 0.478652 0.884405 1\n Cd Cd3 1 0.561861 0.100927 0.967840 1\n Cd Cd4 1 0.477814 0.786846 0.926621 1\n Cd Cd5 1 0.669372 0.410410 0.992415 1\n Cd Cd6 1 0.091398 0.115746 0.965262 1\n Cd Cd7 1 0.154725 0.841825 0.796155 1\n Cd Cd8 1 0.498700 0.502368 0.753094 1\n Cd Cd9 1 0.773483 0.173041 0.838763 1\n Cd Cd10 1 0.660252 0.837639 0.794535 1\n Cd Cd11 1 0.892376 0.489193 0.878073 1\n Cd Cd12 1 0.278656 0.161953 0.835725 1\n Cd Cd13 1 0.221344 0.838047 0.664275 1\n Cd Cd14 1 0.607624 0.510807 0.621927 1\n Cd Cd15 1 0.839748 0.162361 0.705465 1\n Cd Cd16 1 0.726517 0.826959 0.661237 1\n Cd Cd17 1 0.001300 0.497632 0.746906 1\n Cd Cd18 1 0.345275 0.158175 0.703845 1\n Cd Cd19 1 0.408602 0.884254 0.534738 1\n Cd Cd20 1 0.830628 0.589590 0.507585 1\n Cd Cd21 1 0.022186 0.213154 0.573379 1\n Cd Cd22 1 0.938139 0.899073 0.532160 1\n Cd Cd23 1 0.135737 0.521348 0.615595 1\n Cd Cd24 1 0.527784 0.192475 0.577080 1\n", "surface_energy": 0.45444304995969137, "surface_energy_EV_PER_ANG2": 0.02836410551154808, "tasks": { "OUC": 494, "slab": 669 } }, { "area_fraction": 0.4122493726751118, "initial_structure": "# generated using pymatgen\ndata_Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.03129347\n_cell_length_b 3.03129347\n_cell_length_c 22.70990600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99998846\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd\n_chemical_formula_sum Cd4\n_cell_volume 180.718239472\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.333333 0.666667 0.062500 1\n Cd Cd2 1 0.666667 0.333333 0.187500 1\n Cd Cd3 1 0.333333 0.666667 0.312500 1\n Cd Cd4 1 0.666667 0.333333 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.03129347\n_cell_length_b 3.03129347\n_cell_length_c 22.70990600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99998846\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd\n_chemical_formula_sum Cd4\n_cell_volume 180.718239472\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.333333 0.666667 0.064191 1\n Cd Cd2 1 0.666667 0.333333 0.190101 1\n Cd Cd3 1 0.333333 0.666667 0.309899 1\n Cd Cd4 1 0.666667 0.333333 0.435809 1\n", "surface_energy": 0.19979344002646424, "surface_energy_EV_PER_ANG2": 0.012470126265388895, "tasks": { "OUC": 1664, "slab": 1680 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.02820076\n_cell_length_b 6.44054664\n_cell_length_c 30.28200646\n_cell_angle_alpha 118.04582548\n_cell_angle_beta 120.00000875\n_cell_angle_gamma 76.40313583\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd\n_chemical_formula_sum Cd10\n_cell_volume 451.411577114\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.666667 0.250000 0.058333 1\n Cd Cd2 1 0.333333 0.750000 0.041667 1\n Cd Cd3 1 0.666667 0.250000 0.158333 1\n Cd Cd4 1 0.333333 0.750000 0.141667 1\n Cd Cd5 1 0.666667 0.250000 0.258333 1\n Cd Cd6 1 0.333333 0.750000 0.241667 1\n Cd Cd7 1 0.666667 0.250000 0.358333 1\n Cd Cd8 1 0.333333 0.750000 0.341667 1\n Cd Cd9 1 0.666667 0.250000 0.458333 1\n Cd Cd10 1 0.333333 0.750000 0.441667 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.02820076\n_cell_length_b 6.44054664\n_cell_length_c 30.28200646\n_cell_angle_alpha 118.04582548\n_cell_angle_beta 120.00000875\n_cell_angle_gamma 76.40313583\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd\n_chemical_formula_sum Cd10\n_cell_volume 451.411577114\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.685958 0.274636 0.064505 1\n Cd Cd2 1 0.207283 0.806097 0.022119 1\n Cd Cd3 1 0.732444 0.237906 0.170235 1\n Cd Cd4 1 0.224118 0.745903 0.119441 1\n Cd Cd5 1 0.754000 0.257204 0.276507 1\n Cd Cd6 1 0.246000 0.742796 0.223493 1\n Cd Cd7 1 0.775882 0.254097 0.380559 1\n Cd Cd8 1 0.267556 0.762094 0.329765 1\n Cd Cd9 1 0.792717 0.193903 0.477881 1\n Cd Cd10 1 0.314042 0.725364 0.435495 1\n", "surface_energy": 0.37887460465887196, "surface_energy_EV_PER_ANG2": 0.02364749392282159, "tasks": { "OUC": 1666, "slab": 1677 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25617300\n_cell_length_b 6.43827477\n_cell_length_c 24.15808300\n_cell_angle_alpha 103.56310859\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 65.90836147\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd\n_chemical_formula_sum Cd16\n_cell_volume 721.268000789\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.041939 0.250000 0.078125 1\n Cd Cd2 1 0.541939 0.250000 0.015625 1\n Cd Cd3 1 0.458061 0.750000 0.109375 1\n Cd Cd4 1 0.958061 0.750000 0.046875 1\n Cd Cd5 1 0.041939 0.250000 0.203125 1\n Cd Cd6 1 0.541939 0.250000 0.140625 1\n Cd Cd7 1 0.458061 0.750000 0.234375 1\n Cd Cd8 1 0.958061 0.750000 0.171875 1\n Cd Cd9 1 0.041939 0.250000 0.328125 1\n Cd Cd10 1 0.541939 0.250000 0.265625 1\n Cd Cd11 1 0.458061 0.750000 0.359375 1\n Cd Cd12 1 0.958061 0.750000 0.296875 1\n Cd Cd13 1 0.041939 0.250000 0.453125 1\n Cd Cd14 1 0.541939 0.250000 0.390625 1\n Cd Cd15 1 0.458061 0.750000 0.484375 1\n Cd Cd16 1 0.958061 0.750000 0.421875 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25617300\n_cell_length_b 6.43827477\n_cell_length_c 24.15808300\n_cell_angle_alpha 103.56310859\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 65.90836147\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd\n_chemical_formula_sum Cd16\n_cell_volume 721.268000789\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.026330 0.241436 0.070313 1\n Cd Cd2 1 0.496212 0.286360 0.017096 1\n Cd Cd3 1 0.502446 0.750600 0.093801 1\n Cd Cd4 1 0.993866 0.765819 0.031675 1\n Cd Cd5 1 0.029919 0.224304 0.204904 1\n Cd Cd6 1 0.531717 0.231777 0.143619 1\n Cd Cd7 1 0.502167 0.734308 0.225299 1\n Cd Cd8 1 0.008110 0.722307 0.162020 1\n Cd Cd9 1 0.991890 0.277693 0.337980 1\n Cd Cd10 1 0.497833 0.265692 0.274701 1\n Cd Cd11 1 0.468283 0.768223 0.356381 1\n Cd Cd12 1 0.970081 0.775696 0.295096 1\n Cd Cd13 1 0.006134 0.234181 0.468325 1\n Cd Cd14 1 0.497554 0.249400 0.406199 1\n Cd Cd15 1 0.503788 0.713640 0.482904 1\n Cd Cd16 1 0.973670 0.758564 0.429687 1\n", "surface_energy": 0.5102757135992673, "surface_energy_EV_PER_ANG2": 0.03184890644007845, "tasks": { "OUC": 501, "slab": 658 } }, { "area_fraction": 0.5877506273248881, "initial_structure": "# generated using pymatgen\ndata_Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.03126432\n_cell_length_b 5.67742600\n_cell_length_c 24.25011866\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 120.00000441\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd\n_chemical_formula_sum Cd8\n_cell_volume 361.426315592\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.666667 0.250000 0.041667 1\n Cd Cd2 1 0.333333 0.750000 0.083333 1\n Cd Cd3 1 0.666667 0.250000 0.166667 1\n Cd Cd4 1 0.333333 0.750000 0.208333 1\n Cd Cd5 1 0.666667 0.250000 0.291667 1\n Cd Cd6 1 0.333333 0.750000 0.333333 1\n Cd Cd7 1 0.666667 0.250000 0.416667 1\n Cd Cd8 1 0.333333 0.750000 0.458333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.03126432\n_cell_length_b 5.67742600\n_cell_length_c 24.25011866\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 120.00000441\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd\n_chemical_formula_sum Cd8\n_cell_volume 361.426315592\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.706929 0.250000 0.051732 1\n Cd Cd2 1 0.205915 0.750000 0.051478 1\n Cd Cd3 1 0.739076 0.250000 0.184769 1\n Cd Cd4 1 0.239030 0.750000 0.184757 1\n Cd Cd5 1 0.760970 0.250000 0.315243 1\n Cd Cd6 1 0.260924 0.750000 0.315231 1\n Cd Cd7 1 0.794085 0.250000 0.448522 1\n Cd Cd8 1 0.293071 0.750000 0.448268 1\n", "surface_energy": 0.2802709737304426, "surface_energy_EV_PER_ANG2": 0.017493139066423653, "tasks": { "OUC": 1665, "slab": 1679 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99796761\n_cell_length_b 11.91286723\n_cell_length_c 20.96519075\n_cell_angle_alpha 102.70813643\n_cell_angle_beta 89.99999454\n_cell_angle_gamma 82.77137377\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd\n_chemical_formula_sum Cd16\n_cell_volume 724.315029766\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.402956 0.194089 0.087702 1\n Cd Cd2 1 0.189019 0.621962 0.097067 1\n Cd Cd3 1 0.954683 0.090634 0.204732 1\n Cd Cd4 1 0.660728 0.678544 0.240674 1\n Cd Cd5 1 0.785759 0.428483 0.155385 1\n Cd Cd6 1 0.571685 0.856629 0.141743 1\n Cd Cd7 1 0.309000 0.381999 0.999148 1\n Cd Cd8 1 0.019602 0.960797 0.034428 1\n Cd Cd9 1 0.428315 0.143371 0.358257 1\n Cd Cd10 1 0.214241 0.571517 0.344615 1\n Cd Cd11 1 0.980398 0.039203 0.465572 1\n Cd Cd12 1 0.691000 0.618001 0.500852 1\n Cd Cd13 1 0.810981 0.378038 0.402933 1\n Cd Cd14 1 0.597044 0.805911 0.412298 1\n Cd Cd15 1 0.339272 0.321456 0.259326 1\n Cd Cd16 1 0.045317 0.909366 0.295268 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99796761\n_cell_length_b 11.91286723\n_cell_length_c 20.96519075\n_cell_angle_alpha 102.70813643\n_cell_angle_beta 89.99999454\n_cell_angle_gamma 82.77137377\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd\n_chemical_formula_sum Cd16\n_cell_volume 724.315029766\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.402229 0.195542 0.086852 1\n Cd Cd2 1 0.188995 0.622010 0.096742 1\n Cd Cd3 1 0.955247 0.089507 0.203202 1\n Cd Cd4 1 0.659879 0.680242 0.242202 1\n Cd Cd5 1 0.784773 0.430454 0.156247 1\n Cd Cd6 1 0.572085 0.855829 0.142178 1\n Cd Cd7 1 0.309881 0.380238 0.998792 1\n Cd Cd8 1 0.018766 0.962468 0.035744 1\n Cd Cd9 1 0.427915 0.144171 0.357822 1\n Cd Cd10 1 0.215227 0.569546 0.343753 1\n Cd Cd11 1 0.981234 0.037532 0.464256 1\n Cd Cd12 1 0.690119 0.619762 0.501208 1\n Cd Cd13 1 0.811005 0.377990 0.403258 1\n Cd Cd14 1 0.597771 0.804458 0.413148 1\n Cd Cd15 1 0.340121 0.319758 0.257798 1\n Cd Cd16 1 0.044753 0.910493 0.296798 1\n", "surface_energy": 0.44982302329661417, "surface_energy_EV_PER_ANG2": 0.028075746114811104, "tasks": { "OUC": 491, "slab": 666 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.00363593\n_cell_length_b 8.33783626\n_cell_length_c 31.11210127\n_cell_angle_alpha 85.21694587\n_cell_angle_beta 90.00000005\n_cell_angle_gamma 68.88496007\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd\n_chemical_formula_sum Cd16\n_cell_volume 723.9425789\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.208353 0.791647 0.114588 1\n Cd Cd2 1 0.458353 0.041647 0.052088 1\n Cd Cd3 1 0.958353 0.541647 0.177088 1\n Cd Cd4 1 0.708353 0.291647 0.239588 1\n Cd Cd5 1 0.541647 0.958353 0.197912 1\n Cd Cd6 1 0.791647 0.208353 0.135412 1\n Cd Cd7 1 0.291647 0.708353 0.010412 1\n Cd Cd8 1 0.041647 0.458353 0.072912 1\n Cd Cd9 1 0.208353 0.791647 0.364588 1\n Cd Cd10 1 0.458353 0.041647 0.302088 1\n Cd Cd11 1 0.958353 0.541647 0.427088 1\n Cd Cd12 1 0.708353 0.291647 0.489588 1\n Cd Cd13 1 0.541647 0.958353 0.447912 1\n Cd Cd14 1 0.791647 0.208353 0.385412 1\n Cd Cd15 1 0.291647 0.708353 0.260412 1\n Cd Cd16 1 0.041647 0.458353 0.322912 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.00363593\n_cell_length_b 8.33783626\n_cell_length_c 31.11210127\n_cell_angle_alpha 85.21694587\n_cell_angle_beta 90.00000005\n_cell_angle_gamma 68.88496007\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd\n_chemical_formula_sum Cd16\n_cell_volume 723.9425789\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.201668 0.798332 0.115384 1\n Cd Cd2 1 0.397180 0.102820 0.053819 1\n Cd Cd3 1 0.955108 0.544892 0.184260 1\n Cd Cd4 1 0.746878 0.253122 0.244969 1\n Cd Cd5 1 0.497665 0.002335 0.184635 1\n Cd Cd6 1 0.706088 0.293912 0.125569 1\n Cd Cd7 1 0.162793 0.837207 0.002477 1\n Cd Cd8 1 0.964274 0.535726 0.053875 1\n Cd Cd9 1 0.293912 0.706088 0.374431 1\n Cd Cd10 1 0.502335 0.997665 0.315365 1\n Cd Cd11 1 0.035726 0.464274 0.446125 1\n Cd Cd12 1 0.837207 0.162793 0.497523 1\n Cd Cd13 1 0.602820 0.897180 0.446181 1\n Cd Cd14 1 0.798332 0.201668 0.384616 1\n Cd Cd15 1 0.253122 0.746878 0.255031 1\n Cd Cd16 1 0.044892 0.455108 0.315740 1\n", "surface_energy": 0.38621025857284647, "surface_energy_EV_PER_ANG2": 0.024105349448680393, "tasks": { "OUC": 487, "slab": 662 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.21917240\n_cell_length_b 6.49837626\n_cell_length_c 32.22894981\n_cell_angle_alpha 82.60902254\n_cell_angle_beta 89.99999618\n_cell_angle_gamma 89.99999730\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd\n_chemical_formula_sum Cd24\n_cell_volume 1083.99982419\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.666495 0.041667 0.395833 1\n Cd Cd2 1 0.666495 0.541667 0.145833 1\n Cd Cd3 1 0.166495 0.125000 0.437500 1\n Cd Cd4 1 0.166495 0.625000 0.187500 1\n Cd Cd5 1 0.666495 0.875000 0.312500 1\n Cd Cd6 1 0.666495 0.375000 0.062500 1\n Cd Cd7 1 0.666495 0.208333 0.479167 1\n Cd Cd8 1 0.666495 0.708333 0.229167 1\n Cd Cd9 1 0.166495 0.958333 0.354167 1\n Cd Cd10 1 0.166495 0.458333 0.104167 1\n Cd Cd11 1 0.166495 0.791667 0.270833 1\n Cd Cd12 1 0.166495 0.291667 0.020833 1\n Cd Cd13 1 0.833505 0.375000 0.312500 1\n Cd Cd14 1 0.833505 0.875000 0.062500 1\n Cd Cd15 1 0.333505 0.458333 0.354167 1\n Cd Cd16 1 0.333505 0.958333 0.104167 1\n Cd Cd17 1 0.833505 0.708333 0.479167 1\n Cd Cd18 1 0.833505 0.208333 0.229167 1\n Cd Cd19 1 0.833505 0.541667 0.395833 1\n Cd Cd20 1 0.833505 0.041667 0.145833 1\n Cd Cd21 1 0.333505 0.291667 0.270833 1\n Cd Cd22 1 0.333505 0.791667 0.020833 1\n Cd Cd23 1 0.333505 0.625000 0.437500 1\n Cd Cd24 1 0.333505 0.125000 0.187500 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.21917240\n_cell_length_b 6.49837626\n_cell_length_c 32.22894981\n_cell_angle_alpha 82.60902254\n_cell_angle_beta 89.99999618\n_cell_angle_gamma 89.99999730\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd\n_chemical_formula_sum Cd24\n_cell_volume 1083.99982419\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.659485 0.077122 0.396755 1\n Cd Cd2 1 0.660485 0.534229 0.138236 1\n Cd Cd3 1 0.240129 0.025316 0.466223 1\n Cd Cd4 1 0.149974 0.623381 0.186273 1\n Cd Cd5 1 0.649974 0.876619 0.313727 1\n Cd Cd6 1 0.740129 0.474684 0.033777 1\n Cd Cd7 1 0.749540 0.267828 0.478785 1\n Cd Cd8 1 0.650156 0.704203 0.227640 1\n Cd Cd9 1 0.160485 0.965771 0.361764 1\n Cd Cd10 1 0.159485 0.422878 0.103245 1\n Cd Cd11 1 0.150156 0.795797 0.272360 1\n Cd Cd12 1 0.249540 0.232172 0.021215 1\n Cd Cd13 1 0.850026 0.376619 0.313727 1\n Cd Cd14 1 0.759871 0.974684 0.033777 1\n Cd Cd15 1 0.339515 0.465771 0.361764 1\n Cd Cd16 1 0.340515 0.922878 0.103245 1\n Cd Cd17 1 0.750460 0.767828 0.478785 1\n Cd Cd18 1 0.849844 0.204203 0.227640 1\n Cd Cd19 1 0.840515 0.577122 0.396755 1\n Cd Cd20 1 0.839515 0.034229 0.138236 1\n Cd Cd21 1 0.349844 0.295797 0.272360 1\n Cd Cd22 1 0.250460 0.732172 0.021215 1\n Cd Cd23 1 0.259871 0.525316 0.466223 1\n Cd Cd24 1 0.350026 0.123381 0.186273 1\n", "surface_energy": 0.4631975622047816, "surface_energy_EV_PER_ANG2": 0.028910519212987464, "tasks": { "OUC": 489, "slab": 665 } } ], "weighted_surface_energy": 0.24709416094653736, "weighted_surface_energy_EV_PER_ANG2": 0.01542240519025802 }, { "e_above_hull": 0.005402077500000324, "material_id": "mp-8566", "polymorph": 1, "pretty_formula": "Ag", "shape_factor": 5.152843321630964, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.023574184115031777, "surfaces": [ { "area_fraction": 0.0052222637051166, "initial_structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.64219800\n_cell_length_b 5.09960700\n_cell_length_c 23.39438000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag32\n_cell_volume 1150.33489436\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000000 0.500000 0.062500 1\n Ag Ag2 1 0.000000 0.000000 0.000000 1\n Ag Ag3 1 0.500000 0.500000 0.062500 1\n Ag Ag4 1 0.500000 0.000000 0.000000 1\n Ag Ag5 1 0.250000 0.333268 0.000000 1\n Ag Ag6 1 0.250000 0.833268 0.062500 1\n Ag Ag7 1 0.750000 0.666732 0.000000 1\n Ag Ag8 1 0.750000 0.166732 0.062500 1\n Ag Ag9 1 0.000000 0.500000 0.187500 1\n Ag Ag10 1 0.000000 0.000000 0.125000 1\n Ag Ag11 1 0.500000 0.500000 0.187500 1\n Ag Ag12 1 0.500000 0.000000 0.125000 1\n Ag Ag13 1 0.250000 0.333268 0.125000 1\n Ag Ag14 1 0.250000 0.833268 0.187500 1\n Ag Ag15 1 0.750000 0.666732 0.125000 1\n Ag Ag16 1 0.750000 0.166732 0.187500 1\n Ag Ag17 1 0.000000 0.500000 0.312500 1\n Ag Ag18 1 0.000000 0.000000 0.250000 1\n Ag Ag19 1 0.500000 0.500000 0.312500 1\n Ag Ag20 1 0.500000 0.000000 0.250000 1\n Ag Ag21 1 0.250000 0.333268 0.250000 1\n Ag Ag22 1 0.250000 0.833268 0.312500 1\n Ag Ag23 1 0.750000 0.666732 0.250000 1\n Ag Ag24 1 0.750000 0.166732 0.312500 1\n Ag Ag25 1 0.000000 0.500000 0.437500 1\n Ag Ag26 1 0.000000 0.000000 0.375000 1\n Ag Ag27 1 0.500000 0.500000 0.437500 1\n Ag Ag28 1 0.500000 0.000000 0.375000 1\n Ag Ag29 1 0.250000 0.333268 0.375000 1\n Ag Ag30 1 0.250000 0.833268 0.437500 1\n Ag Ag31 1 0.750000 0.666732 0.375000 1\n Ag Ag32 1 0.750000 0.166732 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.64219800\n_cell_length_b 5.09960700\n_cell_length_c 23.39438000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag32\n_cell_volume 1150.33489436\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000000 0.500000 0.059000 1\n Ag Ag2 1 0.000000 0.000000 0.002190 1\n Ag Ag3 1 0.500000 0.500000 0.059000 1\n Ag Ag4 1 0.500000 0.000000 0.002190 1\n Ag Ag5 1 0.250000 0.321244 0.002892 1\n Ag Ag6 1 0.250000 0.826205 0.059683 1\n Ag Ag7 1 0.750000 0.678756 0.002892 1\n Ag Ag8 1 0.750000 0.173795 0.059683 1\n Ag Ag9 1 0.000000 0.500000 0.187042 1\n Ag Ag10 1 0.000000 0.000000 0.124913 1\n Ag Ag11 1 0.500000 0.500000 0.187042 1\n Ag Ag12 1 0.500000 0.000000 0.124913 1\n Ag Ag13 1 0.250000 0.337272 0.125251 1\n Ag Ag14 1 0.250000 0.837849 0.186925 1\n Ag Ag15 1 0.750000 0.662728 0.125251 1\n Ag Ag16 1 0.750000 0.162151 0.186925 1\n Ag Ag17 1 0.000000 0.500000 0.312587 1\n Ag Ag18 1 0.000000 0.000000 0.250458 1\n Ag Ag19 1 0.500000 0.500000 0.312587 1\n Ag Ag20 1 0.500000 0.000000 0.250458 1\n Ag Ag21 1 0.250000 0.337849 0.250575 1\n Ag Ag22 1 0.250000 0.837272 0.312249 1\n Ag Ag23 1 0.750000 0.662151 0.250575 1\n Ag Ag24 1 0.750000 0.162728 0.312249 1\n Ag Ag25 1 0.000000 0.500000 0.435310 1\n Ag Ag26 1 0.000000 0.000000 0.378500 1\n Ag Ag27 1 0.500000 0.500000 0.435310 1\n Ag Ag28 1 0.500000 0.000000 0.378500 1\n Ag Ag29 1 0.250000 0.326205 0.377817 1\n Ag Ag30 1 0.250000 0.821244 0.434608 1\n Ag Ag31 1 0.750000 0.673795 0.377817 1\n Ag Ag32 1 0.750000 0.178756 0.434608 1\n", "surface_energy": 0.8592696355974282, "surface_energy_EV_PER_ANG2": 0.05363139475698161, "tasks": { "OUC": 811, "slab": 829 } }, { "area_fraction": 0.0026261899812444625, "initial_structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.63339200\n_cell_length_b 7.80058501\n_cell_length_c 23.37696900\n_cell_angle_alpha 79.20465751\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag48\n_cell_volume 1725.59887265\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000000 0.666667 0.062500 1\n Ag Ag2 1 0.000000 0.333333 0.020833 1\n Ag Ag3 1 0.000000 0.000000 0.104167 1\n Ag Ag4 1 0.500000 0.666667 0.062500 1\n Ag Ag5 1 0.500000 0.333333 0.020833 1\n Ag Ag6 1 0.500000 0.000000 0.104167 1\n Ag Ag7 1 0.250000 0.555432 0.006952 1\n Ag Ag8 1 0.250000 0.222098 0.090286 1\n Ag Ag9 1 0.250000 0.888765 0.048619 1\n Ag Ag10 1 0.750000 0.777902 0.118048 1\n Ag Ag11 1 0.750000 0.444568 0.076381 1\n Ag Ag12 1 0.750000 0.111235 0.034714 1\n Ag Ag13 1 0.000000 0.666667 0.187500 1\n Ag Ag14 1 0.000000 0.333333 0.145833 1\n Ag Ag15 1 0.000000 0.000000 0.229167 1\n Ag Ag16 1 0.500000 0.666667 0.187500 1\n Ag Ag17 1 0.500000 0.333333 0.145833 1\n Ag Ag18 1 0.500000 0.000000 0.229167 1\n Ag Ag19 1 0.250000 0.555432 0.131952 1\n Ag Ag20 1 0.250000 0.222098 0.215286 1\n Ag Ag21 1 0.250000 0.888765 0.173619 1\n Ag Ag22 1 0.750000 0.777902 0.243048 1\n Ag Ag23 1 0.750000 0.444568 0.201381 1\n Ag Ag24 1 0.750000 0.111235 0.159714 1\n Ag Ag25 1 0.000000 0.666667 0.312500 1\n Ag Ag26 1 0.000000 0.333333 0.270833 1\n Ag Ag27 1 0.000000 0.000000 0.354167 1\n Ag Ag28 1 0.500000 0.666667 0.312500 1\n Ag Ag29 1 0.500000 0.333333 0.270833 1\n Ag Ag30 1 0.500000 0.000000 0.354167 1\n Ag Ag31 1 0.250000 0.555432 0.256952 1\n Ag Ag32 1 0.250000 0.222098 0.340286 1\n Ag Ag33 1 0.250000 0.888765 0.298619 1\n Ag Ag34 1 0.750000 0.777902 0.368048 1\n Ag Ag35 1 0.750000 0.444568 0.326381 1\n Ag Ag36 1 0.750000 0.111235 0.284714 1\n Ag Ag37 1 0.000000 0.666667 0.437500 1\n Ag Ag38 1 0.000000 0.333333 0.395833 1\n Ag Ag39 1 0.000000 0.000000 0.479167 1\n Ag Ag40 1 0.500000 0.666667 0.437500 1\n Ag Ag41 1 0.500000 0.333333 0.395833 1\n Ag Ag42 1 0.500000 0.000000 0.479167 1\n Ag Ag43 1 0.250000 0.555432 0.381952 1\n Ag Ag44 1 0.250000 0.222098 0.465286 1\n Ag Ag45 1 0.250000 0.888765 0.423619 1\n Ag Ag46 1 0.750000 0.777902 0.493048 1\n Ag Ag47 1 0.750000 0.444568 0.451381 1\n Ag Ag48 1 0.750000 0.111235 0.409714 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.63339200\n_cell_length_b 7.80058501\n_cell_length_c 23.37696900\n_cell_angle_alpha 79.20465751\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag48\n_cell_volume 1725.59887265\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000049 0.666900 0.061210 1\n Ag Ag2 1 0.000136 0.333979 0.024191 1\n Ag Ag3 1 0.999950 0.996788 0.100854 1\n Ag Ag4 1 0.499951 0.666900 0.061210 1\n Ag Ag5 1 0.499864 0.333979 0.024191 1\n Ag Ag6 1 0.500050 0.996788 0.100854 1\n Ag Ag7 1 0.250000 0.545242 0.012533 1\n Ag Ag8 1 0.250000 0.212560 0.088435 1\n Ag Ag9 1 0.250000 0.879610 0.049984 1\n Ag Ag10 1 0.750000 0.779259 0.114481 1\n Ag Ag11 1 0.750000 0.452606 0.074345 1\n Ag Ag12 1 0.750000 0.122461 0.038152 1\n Ag Ag13 1 0.998497 0.667700 0.186909 1\n Ag Ag14 1 0.999219 0.330581 0.146251 1\n Ag Ag15 1 0.000214 0.998681 0.229139 1\n Ag Ag16 1 0.501503 0.667700 0.186909 1\n Ag Ag17 1 0.500781 0.330581 0.146251 1\n Ag Ag18 1 0.499786 0.998681 0.229139 1\n Ag Ag19 1 0.250000 0.551983 0.133460 1\n Ag Ag20 1 0.250000 0.222266 0.214876 1\n Ag Ag21 1 0.250000 0.889867 0.173637 1\n Ag Ag22 1 0.750000 0.774933 0.243149 1\n Ag Ag23 1 0.750000 0.444078 0.200759 1\n Ag Ag24 1 0.750000 0.107354 0.160801 1\n Ag Ag25 1 0.001503 0.665634 0.313091 1\n Ag Ag26 1 0.999786 0.334652 0.270861 1\n Ag Ag27 1 0.000781 0.002752 0.353749 1\n Ag Ag28 1 0.498497 0.665634 0.313091 1\n Ag Ag29 1 0.500214 0.334652 0.270861 1\n Ag Ag30 1 0.499219 0.002752 0.353749 1\n Ag Ag31 1 0.250000 0.558401 0.256851 1\n Ag Ag32 1 0.250000 0.225979 0.339199 1\n Ag Ag33 1 0.250000 0.889255 0.299241 1\n Ag Ag34 1 0.750000 0.781351 0.366540 1\n Ag Ag35 1 0.750000 0.443466 0.326363 1\n Ag Ag36 1 0.750000 0.111067 0.285124 1\n Ag Ag37 1 0.999951 0.666434 0.438790 1\n Ag Ag38 1 0.000050 0.336545 0.399146 1\n Ag Ag39 1 0.999864 0.999354 0.475809 1\n Ag Ag40 1 0.500049 0.666434 0.438790 1\n Ag Ag41 1 0.499950 0.336545 0.399146 1\n Ag Ag42 1 0.500136 0.999354 0.475809 1\n Ag Ag43 1 0.250000 0.554075 0.385519 1\n Ag Ag44 1 0.250000 0.210872 0.461848 1\n Ag Ag45 1 0.250000 0.880727 0.425655 1\n Ag Ag46 1 0.750000 0.788092 0.487467 1\n Ag Ag47 1 0.750000 0.453723 0.450016 1\n Ag Ag48 1 0.750000 0.120773 0.411565 1\n", "surface_energy": 0.8463665414152848, "surface_energy_EV_PER_ANG2": 0.052826046925520176, "tasks": { "OUC": 820, "slab": 1701 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.92392806\n_cell_length_b 19.51461713\n_cell_length_c 20.41298612\n_cell_angle_alpha 97.51319389\n_cell_angle_beta 90.00000377\n_cell_angle_gamma 85.70358319\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag31\n_cell_volume 1151.45021243\n_cell_formula_units_Z 31\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000000 0.000000 0.221338 1\n Ag Ag2 1 0.750000 0.500000 0.033838 1\n Ag Ag3 1 0.500000 0.000000 0.096338 1\n Ag Ag4 1 0.250000 0.500000 0.158838 1\n Ag Ag5 1 0.625000 0.750000 0.065088 1\n Ag Ag6 1 0.375000 0.250000 0.127588 1\n Ag Ag7 1 0.125000 0.750000 0.190088 1\n Ag Ag8 1 0.312500 0.375000 0.059912 1\n Ag Ag9 1 0.062500 0.875000 0.122412 1\n Ag Ag10 1 0.812500 0.375000 0.184912 1\n Ag Ag11 1 0.562500 0.875000 0.247412 1\n Ag Ag12 1 0.937500 0.125000 0.070265 1\n Ag Ag13 1 0.687500 0.625000 0.132765 1\n Ag Ag14 1 0.437500 0.125000 0.195265 1\n Ag Ag15 1 0.187500 0.625000 0.007765 1\n Ag Ag16 1 0.000000 0.000000 0.471338 1\n Ag Ag17 1 0.750000 0.500000 0.283838 1\n Ag Ag18 1 0.500000 0.000000 0.346338 1\n Ag Ag19 1 0.250000 0.500000 0.408838 1\n Ag Ag20 1 0.875000 0.250000 0.252588 1\n Ag Ag21 1 0.625000 0.750000 0.315088 1\n Ag Ag22 1 0.375000 0.250000 0.377588 1\n Ag Ag23 1 0.125000 0.750000 0.440088 1\n Ag Ag24 1 0.312500 0.375000 0.309912 1\n Ag Ag25 1 0.062500 0.875000 0.372412 1\n Ag Ag26 1 0.812500 0.375000 0.434912 1\n Ag Ag27 1 0.562500 0.875000 0.497412 1\n Ag Ag28 1 0.937500 0.125000 0.320265 1\n Ag Ag29 1 0.687500 0.625000 0.382765 1\n Ag Ag30 1 0.437500 0.125000 0.445265 1\n Ag Ag31 1 0.187500 0.625000 0.257765 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.92392806\n_cell_length_b 19.51461713\n_cell_length_c 20.41298612\n_cell_angle_alpha 97.51319389\n_cell_angle_beta 90.00000377\n_cell_angle_gamma 85.70358319\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag31\n_cell_volume 1151.45021243\n_cell_formula_units_Z 31\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.999776 0.000448 0.220679 1\n Ag Ag2 1 0.749767 0.500466 0.035209 1\n Ag Ag3 1 0.500346 0.999307 0.096056 1\n Ag Ag4 1 0.250054 0.499893 0.160694 1\n Ag Ag5 1 0.624645 0.750711 0.065736 1\n Ag Ag6 1 0.375255 0.249489 0.122510 1\n Ag Ag7 1 0.124396 0.751208 0.190437 1\n Ag Ag8 1 0.311133 0.377734 0.063070 1\n Ag Ag9 1 0.062320 0.875360 0.120085 1\n Ag Ag10 1 0.813752 0.372497 0.185475 1\n Ag Ag11 1 0.562321 0.875357 0.246762 1\n Ag Ag12 1 0.938274 0.123451 0.073595 1\n Ag Ag13 1 0.687295 0.625410 0.135223 1\n Ag Ag14 1 0.436970 0.126060 0.195516 1\n Ag Ag15 1 0.187187 0.625626 0.013751 1\n Ag Ag16 1 0.000233 0.999534 0.469967 1\n Ag Ag17 1 0.750224 0.499552 0.284497 1\n Ag Ag18 1 0.499946 0.000107 0.344482 1\n Ag Ag19 1 0.249654 0.500693 0.409120 1\n Ag Ag20 1 0.875000 0.250000 0.252588 1\n Ag Ag21 1 0.625604 0.748792 0.314739 1\n Ag Ag22 1 0.374745 0.250511 0.382666 1\n Ag Ag23 1 0.125355 0.749289 0.439440 1\n Ag Ag24 1 0.313030 0.373940 0.309661 1\n Ag Ag25 1 0.062705 0.874590 0.369954 1\n Ag Ag26 1 0.811726 0.376549 0.431582 1\n Ag Ag27 1 0.562813 0.874374 0.491426 1\n Ag Ag28 1 0.936248 0.127503 0.319702 1\n Ag Ag29 1 0.687680 0.624640 0.385092 1\n Ag Ag30 1 0.438867 0.122266 0.442107 1\n Ag Ag31 1 0.187679 0.624643 0.258415 1\n", "surface_energy": 0.7787797423427592, "surface_energy_EV_PER_ANG2": 0.04860761053343329, "tasks": { "OUC": 828, "slab": 1708 } }, { "area_fraction": 0.1942423532877693, "initial_structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93175448\n_cell_length_b 9.65503900\n_cell_length_c 23.45403700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 120.00000123\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag16\n_cell_volume 574.949714534\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000000 0.000000 0.062500 1\n Ag Ag2 1 0.000000 0.500000 0.062500 1\n Ag Ag3 1 0.666667 0.750000 0.104167 1\n Ag Ag4 1 0.333333 0.250000 0.020833 1\n Ag Ag5 1 0.000000 0.000000 0.187500 1\n Ag Ag6 1 0.000000 0.500000 0.187500 1\n Ag Ag7 1 0.666667 0.750000 0.229167 1\n Ag Ag8 1 0.333333 0.250000 0.145833 1\n Ag Ag9 1 0.000000 0.000000 0.312500 1\n Ag Ag10 1 0.000000 0.500000 0.312500 1\n Ag Ag11 1 0.666667 0.750000 0.354167 1\n Ag Ag12 1 0.333333 0.250000 0.270833 1\n Ag Ag13 1 0.000000 0.000000 0.437500 1\n Ag Ag14 1 0.000000 0.500000 0.437500 1\n Ag Ag15 1 0.666667 0.750000 0.479167 1\n Ag Ag16 1 0.333333 0.250000 0.395833 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93175448\n_cell_length_b 9.65503900\n_cell_length_c 23.45403700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 120.00000123\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag16\n_cell_volume 574.949714534\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.998459 0.999432 0.062115 1\n Ag Ag2 1 0.998459 0.500568 0.062115 1\n Ag Ag3 1 0.653514 0.750000 0.100879 1\n Ag Ag4 1 0.354105 0.250000 0.026026 1\n Ag Ag5 1 0.999102 0.998296 0.187276 1\n Ag Ag6 1 0.999102 0.501704 0.187276 1\n Ag Ag7 1 0.663910 0.750000 0.228478 1\n Ag Ag8 1 0.341865 0.250000 0.147966 1\n Ag Ag9 1 0.000898 0.001704 0.312724 1\n Ag Ag10 1 0.000898 0.498296 0.312724 1\n Ag Ag11 1 0.658135 0.750000 0.352034 1\n Ag Ag12 1 0.336090 0.250000 0.271522 1\n Ag Ag13 1 0.001541 0.000568 0.437885 1\n Ag Ag14 1 0.001541 0.499432 0.437885 1\n Ag Ag15 1 0.645895 0.750000 0.473974 1\n Ag Ag16 1 0.346486 0.250000 0.399121 1\n", "surface_energy": 0.7534477920980893, "surface_energy_EV_PER_ANG2": 0.047026514487147994, "tasks": { "OUC": 804, "slab": 1690 } }, { "area_fraction": 0.004317816974595096, "initial_structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.78599389\n_cell_length_b 10.07132467\n_cell_length_c 23.23459648\n_cell_angle_alpha 93.14214011\n_cell_angle_beta 98.38856487\n_cell_angle_gamma 105.84021925\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag47\n_cell_volume 1725.41650682\n_cell_formula_units_Z 47\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.116314 0.000000 0.116314 1\n Ag Ag2 1 0.366314 0.000000 0.032981 1\n Ag Ag3 1 0.741314 0.000000 0.074647 1\n Ag Ag4 1 0.553814 0.500000 0.053814 1\n Ag Ag5 1 0.928814 0.500000 0.095481 1\n Ag Ag6 1 0.439369 0.749978 0.078109 1\n Ag Ag7 1 0.814369 0.749978 0.119776 1\n Ag Ag8 1 0.064370 0.749978 0.036442 1\n Ag Ag9 1 0.043258 0.250022 0.071186 1\n Ag Ag10 1 0.418259 0.250022 0.112853 1\n Ag Ag11 1 0.668259 0.250022 0.029519 1\n Ag Ag12 1 0.241314 0.000000 0.241314 1\n Ag Ag13 1 0.491314 0.000000 0.157981 1\n Ag Ag14 1 0.866314 0.000000 0.199647 1\n Ag Ag15 1 0.303814 0.500000 0.137147 1\n Ag Ag16 1 0.678814 0.500000 0.178814 1\n Ag Ag17 1 0.053814 0.500000 0.220481 1\n Ag Ag18 1 0.564369 0.749978 0.203109 1\n Ag Ag19 1 0.939369 0.749978 0.244776 1\n Ag Ag20 1 0.189370 0.749978 0.161442 1\n Ag Ag21 1 0.168258 0.250022 0.196186 1\n Ag Ag22 1 0.543259 0.250022 0.237853 1\n Ag Ag23 1 0.793259 0.250022 0.154519 1\n Ag Ag24 1 0.366314 0.000000 0.366314 1\n Ag Ag25 1 0.616314 0.000000 0.282981 1\n Ag Ag26 1 0.991314 0.000000 0.324647 1\n Ag Ag27 1 0.428814 0.500000 0.262147 1\n Ag Ag28 1 0.803814 0.500000 0.303814 1\n Ag Ag29 1 0.178814 0.500000 0.345481 1\n Ag Ag30 1 0.689369 0.749978 0.328109 1\n Ag Ag31 1 0.064369 0.749978 0.369776 1\n Ag Ag32 1 0.314370 0.749978 0.286442 1\n Ag Ag33 1 0.293258 0.250022 0.321186 1\n Ag Ag34 1 0.668259 0.250022 0.362853 1\n Ag Ag35 1 0.918259 0.250022 0.279519 1\n Ag Ag36 1 0.491314 0.000000 0.491314 1\n Ag Ag37 1 0.741314 0.000000 0.407981 1\n Ag Ag38 1 0.116314 0.000000 0.449647 1\n Ag Ag39 1 0.553814 0.500000 0.387147 1\n Ag Ag40 1 0.928814 0.500000 0.428814 1\n Ag Ag41 1 0.303814 0.500000 0.470481 1\n Ag Ag42 1 0.814369 0.749978 0.453109 1\n Ag Ag43 1 0.189369 0.749978 0.494776 1\n Ag Ag44 1 0.439370 0.749978 0.411442 1\n Ag Ag45 1 0.418258 0.250022 0.446186 1\n Ag Ag46 1 0.793259 0.250022 0.487853 1\n Ag Ag47 1 0.043259 0.250022 0.404519 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.78599389\n_cell_length_b 10.07132467\n_cell_length_c 23.23459648\n_cell_angle_alpha 93.14214011\n_cell_angle_beta 98.38856487\n_cell_angle_gamma 105.84021925\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag47\n_cell_volume 1725.41650682\n_cell_formula_units_Z 47\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.111090 0.001883 0.113844 1\n Ag Ag2 1 0.370569 0.999120 0.036647 1\n Ag Ag3 1 0.740089 0.999182 0.073563 1\n Ag Ag4 1 0.557933 0.500134 0.056514 1\n Ag Ag5 1 0.928927 0.500855 0.092150 1\n Ag Ag6 1 0.444139 0.748864 0.077609 1\n Ag Ag7 1 0.812651 0.750508 0.117095 1\n Ag Ag8 1 0.077891 0.753847 0.041596 1\n Ag Ag9 1 0.036998 0.249923 0.072523 1\n Ag Ag10 1 0.408395 0.250566 0.110887 1\n Ag Ag11 1 0.664319 0.248974 0.035058 1\n Ag Ag12 1 0.240189 0.999966 0.241158 1\n Ag Ag13 1 0.489967 0.000221 0.158789 1\n Ag Ag14 1 0.866019 0.998506 0.199110 1\n Ag Ag15 1 0.298739 0.500435 0.133536 1\n Ag Ag16 1 0.677875 0.500208 0.178950 1\n Ag Ag17 1 0.053870 0.500130 0.220114 1\n Ag Ag18 1 0.562774 0.748653 0.202991 1\n Ag Ag19 1 0.936612 0.749930 0.244861 1\n Ag Ag20 1 0.187270 0.748694 0.162294 1\n Ag Ag21 1 0.170458 0.250617 0.196032 1\n Ag Ag22 1 0.544151 0.249970 0.237639 1\n Ag Ag23 1 0.792756 0.250976 0.155783 1\n Ag Ag24 1 0.367661 0.999779 0.365506 1\n Ag Ag25 1 0.617439 0.000034 0.283137 1\n Ag Ag26 1 0.991609 0.001494 0.325184 1\n Ag Ag27 1 0.428814 0.500000 0.262147 1\n Ag Ag28 1 0.803758 0.499870 0.304181 1\n Ag Ag29 1 0.179753 0.499792 0.345345 1\n Ag Ag30 1 0.687169 0.749383 0.328263 1\n Ag Ag31 1 0.064872 0.749024 0.368512 1\n Ag Ag32 1 0.313478 0.750030 0.286656 1\n Ag Ag33 1 0.294853 0.251347 0.321304 1\n Ag Ag34 1 0.670359 0.251306 0.362001 1\n Ag Ag35 1 0.921016 0.250070 0.279434 1\n Ag Ag36 1 0.487059 0.000880 0.487648 1\n Ag Ag37 1 0.746538 0.998117 0.410451 1\n Ag Ag38 1 0.117539 0.000818 0.450731 1\n Ag Ag39 1 0.558890 0.499565 0.390758 1\n Ag Ag40 1 0.928701 0.499145 0.432145 1\n Ag Ag41 1 0.299695 0.499866 0.467782 1\n Ag Ag42 1 0.820629 0.750077 0.451772 1\n Ag Ag43 1 0.193309 0.751026 0.489237 1\n Ag Ag44 1 0.449234 0.749434 0.413408 1\n Ag Ag45 1 0.413488 0.251136 0.446686 1\n Ag Ag46 1 0.779738 0.246153 0.482699 1\n Ag Ag47 1 0.044977 0.249492 0.407200 1\n", "surface_energy": 0.8550175684827938, "surface_energy_EV_PER_ANG2": 0.053366001589911775, "tasks": { "OUC": 832, "slab": 1705 } }, { "area_fraction": 0.1816123589870463, "initial_structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93175498\n_cell_length_b 2.93175498\n_cell_length_c 38.62013000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99997706\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag8\n_cell_volume 287.474817892\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000000 0.000000 0.000000 1\n Ag Ag2 1 0.000000 0.000000 0.125000 1\n Ag Ag3 1 0.333333 0.666667 0.187500 1\n Ag Ag4 1 0.666667 0.333333 0.062500 1\n Ag Ag5 1 0.000000 0.000000 0.250000 1\n Ag Ag6 1 0.000000 0.000000 0.375000 1\n Ag Ag7 1 0.333333 0.666667 0.437500 1\n Ag Ag8 1 0.666667 0.333333 0.312500 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93175498\n_cell_length_b 2.93175498\n_cell_length_c 38.62013000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99997706\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag8\n_cell_volume 287.474817892\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000000 0.000000 0.999036 1\n Ag Ag2 1 0.000000 0.000000 0.124289 1\n Ag Ag3 1 0.333333 0.666667 0.187432 1\n Ag Ag4 1 0.666667 0.333333 0.061728 1\n Ag Ag5 1 0.000000 0.000000 0.250168 1\n Ag Ag6 1 0.000000 0.000000 0.375765 1\n Ag Ag7 1 0.333333 0.666667 0.438356 1\n Ag Ag8 1 0.666667 0.333333 0.313226 1\n", "surface_energy": 0.7388220605125577, "surface_energy_EV_PER_ANG2": 0.046113648080868055, "tasks": { "OUC": 805, "slab": 814 } }, { "area_fraction": 0.12583705184218508, "initial_structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93233200\n_cell_length_b 10.09720406\n_cell_length_c 29.32331600\n_cell_angle_alpha 106.88252129\n_cell_angle_beta 119.99999770\n_cell_angle_gamma 81.65084106\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag19\n_cell_volume 719.491318019\n_cell_formula_units_Z 19\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000000 0.000000 0.070833 1\n Ag Ag2 1 0.666667 0.750000 0.079167 1\n Ag Ag3 1 0.333333 0.250000 0.062500 1\n Ag Ag4 1 0.000000 0.000000 0.170833 1\n Ag Ag5 1 0.000000 0.500000 0.120833 1\n Ag Ag6 1 0.666667 0.750000 0.179167 1\n Ag Ag7 1 0.333333 0.250000 0.162500 1\n Ag Ag8 1 0.000000 0.000000 0.270833 1\n Ag Ag9 1 0.000000 0.500000 0.220833 1\n Ag Ag10 1 0.666667 0.750000 0.279167 1\n Ag Ag11 1 0.333333 0.250000 0.262500 1\n Ag Ag12 1 0.000000 0.000000 0.370833 1\n Ag Ag13 1 0.000000 0.500000 0.320833 1\n Ag Ag14 1 0.666667 0.750000 0.379167 1\n Ag Ag15 1 0.333333 0.250000 0.362500 1\n Ag Ag16 1 0.000000 0.000000 0.470833 1\n Ag Ag17 1 0.000000 0.500000 0.420833 1\n Ag Ag18 1 0.666667 0.750000 0.479167 1\n Ag Ag19 1 0.333333 0.250000 0.462500 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93233200\n_cell_length_b 10.09720406\n_cell_length_c 29.32331600\n_cell_angle_alpha 106.88252129\n_cell_angle_beta 119.99999770\n_cell_angle_gamma 81.65084106\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag19\n_cell_volume 719.491318019\n_cell_formula_units_Z 19\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000120 0.000036 0.070860 1\n Ag Ag2 1 0.675131 0.755882 0.081447 1\n Ag Ag3 1 0.348844 0.248216 0.065423 1\n Ag Ag4 1 0.002735 0.001192 0.171500 1\n Ag Ag5 1 0.979718 0.500038 0.116780 1\n Ag Ag6 1 0.667191 0.746408 0.178913 1\n Ag Ag7 1 0.335658 0.252057 0.163171 1\n Ag Ag8 1 0.999997 0.000000 0.270833 1\n Ag Ag9 1 0.996462 0.500307 0.220157 1\n Ag Ag10 1 0.667388 0.749699 0.279281 1\n Ag Ag11 1 0.332609 0.250301 0.262386 1\n Ag Ag12 1 0.997261 0.998808 0.370166 1\n Ag Ag13 1 0.003533 0.499693 0.321509 1\n Ag Ag14 1 0.664340 0.747943 0.378496 1\n Ag Ag15 1 0.332809 0.253592 0.362754 1\n Ag Ag16 1 0.999883 0.999964 0.470806 1\n Ag Ag17 1 0.020282 0.499962 0.424886 1\n Ag Ag18 1 0.651160 0.751784 0.476244 1\n Ag Ag19 1 0.324876 0.244118 0.460220 1\n", "surface_energy": 0.773351768556598, "surface_energy_EV_PER_ANG2": 0.04826882304136306, "tasks": { "OUC": 810, "slab": 1691 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.11297000\n_cell_length_b 10.08679223\n_cell_length_c 23.33996900\n_cell_angle_alpha 98.31525825\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.31831358\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag29\n_cell_volume 1151.33384405\n_cell_formula_units_Z 29\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000000 0.000000 0.117188 1\n Ag Ag2 1 0.500000 0.000000 0.054688 1\n Ag Ag3 1 0.250000 0.500000 0.085938 1\n Ag Ag4 1 0.792944 0.750000 0.101562 1\n Ag Ag5 1 0.707056 0.250000 0.070312 1\n Ag Ag6 1 0.000000 0.000000 0.242188 1\n Ag Ag7 1 0.500000 0.000000 0.179688 1\n Ag Ag8 1 0.750000 0.500000 0.148438 1\n Ag Ag9 1 0.250000 0.500000 0.210938 1\n Ag Ag10 1 0.792944 0.750000 0.226562 1\n Ag Ag11 1 0.292944 0.750000 0.164062 1\n Ag Ag12 1 0.707056 0.250000 0.195312 1\n Ag Ag13 1 0.207056 0.250000 0.132812 1\n Ag Ag14 1 0.000000 0.000000 0.367188 1\n Ag Ag15 1 0.500000 0.000000 0.304688 1\n Ag Ag16 1 0.750000 0.500000 0.273438 1\n Ag Ag17 1 0.250000 0.500000 0.335938 1\n Ag Ag18 1 0.792944 0.750000 0.351562 1\n Ag Ag19 1 0.292944 0.750000 0.289062 1\n Ag Ag20 1 0.707056 0.250000 0.320312 1\n Ag Ag21 1 0.207056 0.250000 0.257812 1\n Ag Ag22 1 0.000000 0.000000 0.492188 1\n Ag Ag23 1 0.500000 0.000000 0.429688 1\n Ag Ag24 1 0.750000 0.500000 0.398438 1\n Ag Ag25 1 0.250000 0.500000 0.460938 1\n Ag Ag26 1 0.792944 0.750000 0.476562 1\n Ag Ag27 1 0.292944 0.750000 0.414062 1\n Ag Ag28 1 0.707056 0.250000 0.445312 1\n Ag Ag29 1 0.207056 0.250000 0.382812 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.11297000\n_cell_length_b 10.08679223\n_cell_length_c 23.33996900\n_cell_angle_alpha 98.31525825\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.31831358\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag29\n_cell_volume 1151.33384405\n_cell_formula_units_Z 29\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000708 0.999408 0.115202 1\n Ag Ag2 1 0.499443 0.004227 0.060237 1\n Ag Ag3 1 0.243304 0.500544 0.088589 1\n Ag Ag4 1 0.792751 0.751550 0.101894 1\n Ag Ag5 1 0.694073 0.251375 0.074555 1\n Ag Ag6 1 0.998824 0.999562 0.242140 1\n Ag Ag7 1 0.496322 0.999714 0.180116 1\n Ag Ag8 1 0.745366 0.501650 0.145419 1\n Ag Ag9 1 0.248282 0.499795 0.211055 1\n Ag Ag10 1 0.788820 0.749000 0.225549 1\n Ag Ag11 1 0.290449 0.750781 0.160893 1\n Ag Ag12 1 0.708214 0.250795 0.196884 1\n Ag Ag13 1 0.196402 0.251425 0.131421 1\n Ag Ag14 1 0.003678 0.000286 0.366760 1\n Ag Ag15 1 0.501176 0.000438 0.304736 1\n Ag Ag16 1 0.750000 0.500000 0.273438 1\n Ag Ag17 1 0.251718 0.500205 0.335821 1\n Ag Ag18 1 0.791786 0.749205 0.349990 1\n Ag Ag19 1 0.289396 0.749781 0.288236 1\n Ag Ag20 1 0.711180 0.251000 0.321325 1\n Ag Ag21 1 0.210604 0.250219 0.258638 1\n Ag Ag22 1 0.000557 0.995773 0.486639 1\n Ag Ag23 1 0.499292 0.000592 0.431674 1\n Ag Ag24 1 0.754634 0.498350 0.401457 1\n Ag Ag25 1 0.256696 0.499456 0.458287 1\n Ag Ag26 1 0.805927 0.748625 0.472319 1\n Ag Ag27 1 0.303598 0.748575 0.415453 1\n Ag Ag28 1 0.707249 0.248450 0.444980 1\n Ag Ag29 1 0.209551 0.249219 0.385981 1\n", "surface_energy": 0.8754438340295607, "surface_energy_EV_PER_ANG2": 0.05464090886647105, "tasks": { "OUC": 823, "slab": 1715 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.10361300\n_cell_length_b 19.50969441\n_cell_length_c 23.37627800\n_cell_angle_alpha 94.29471641\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 82.48436006\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag64\n_cell_volume 2300.98610427\n_cell_formula_units_Z 64\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.750000 0.500000 0.031250 1\n Ag Ag2 1 0.000000 0.000000 0.000000 1\n Ag Ag3 1 0.500000 0.000000 0.062500 1\n Ag Ag4 1 0.250000 0.500000 0.093750 1\n Ag Ag5 1 0.625000 0.750000 0.046875 1\n Ag Ag6 1 0.875000 0.250000 0.015625 1\n Ag Ag7 1 0.375000 0.250000 0.078125 1\n Ag Ag8 1 0.125000 0.750000 0.109375 1\n Ag Ag9 1 0.729358 0.875000 0.117188 1\n Ag Ag10 1 0.979358 0.375000 0.085938 1\n Ag Ag11 1 0.479358 0.375000 0.023438 1\n Ag Ag12 1 0.229358 0.875000 0.054688 1\n Ag Ag13 1 0.520642 0.625000 0.101563 1\n Ag Ag14 1 0.770642 0.125000 0.070313 1\n Ag Ag15 1 0.270642 0.125000 0.007812 1\n Ag Ag16 1 0.020642 0.625000 0.039063 1\n Ag Ag17 1 0.750000 0.500000 0.156250 1\n Ag Ag18 1 0.000000 0.000000 0.125000 1\n Ag Ag19 1 0.500000 0.000000 0.187500 1\n Ag Ag20 1 0.250000 0.500000 0.218750 1\n Ag Ag21 1 0.625000 0.750000 0.171875 1\n Ag Ag22 1 0.875000 0.250000 0.140625 1\n Ag Ag23 1 0.375000 0.250000 0.203125 1\n Ag Ag24 1 0.125000 0.750000 0.234375 1\n Ag Ag25 1 0.729358 0.875000 0.242188 1\n Ag Ag26 1 0.979358 0.375000 0.210938 1\n Ag Ag27 1 0.479358 0.375000 0.148438 1\n Ag Ag28 1 0.229358 0.875000 0.179688 1\n Ag Ag29 1 0.520642 0.625000 0.226562 1\n Ag Ag30 1 0.770642 0.125000 0.195312 1\n Ag Ag31 1 0.270642 0.125000 0.132812 1\n Ag Ag32 1 0.020642 0.625000 0.164062 1\n Ag Ag33 1 0.750000 0.500000 0.281250 1\n Ag Ag34 1 0.000000 0.000000 0.250000 1\n Ag Ag35 1 0.500000 0.000000 0.312500 1\n Ag Ag36 1 0.250000 0.500000 0.343750 1\n Ag Ag37 1 0.625000 0.750000 0.296875 1\n Ag Ag38 1 0.875000 0.250000 0.265625 1\n Ag Ag39 1 0.375000 0.250000 0.328125 1\n Ag Ag40 1 0.125000 0.750000 0.359375 1\n Ag Ag41 1 0.729358 0.875000 0.367188 1\n Ag Ag42 1 0.979358 0.375000 0.335938 1\n Ag Ag43 1 0.479358 0.375000 0.273438 1\n Ag Ag44 1 0.229358 0.875000 0.304688 1\n Ag Ag45 1 0.520642 0.625000 0.351562 1\n Ag Ag46 1 0.770642 0.125000 0.320312 1\n Ag Ag47 1 0.270642 0.125000 0.257812 1\n Ag Ag48 1 0.020642 0.625000 0.289062 1\n Ag Ag49 1 0.750000 0.500000 0.406250 1\n Ag Ag50 1 0.000000 0.000000 0.375000 1\n Ag Ag51 1 0.500000 0.000000 0.437500 1\n Ag Ag52 1 0.250000 0.500000 0.468750 1\n Ag Ag53 1 0.625000 0.750000 0.421875 1\n Ag Ag54 1 0.875000 0.250000 0.390625 1\n Ag Ag55 1 0.375000 0.250000 0.453125 1\n Ag Ag56 1 0.125000 0.750000 0.484375 1\n Ag Ag57 1 0.729358 0.875000 0.492188 1\n Ag Ag58 1 0.979358 0.375000 0.460938 1\n Ag Ag59 1 0.479358 0.375000 0.398438 1\n Ag Ag60 1 0.229358 0.875000 0.429688 1\n Ag Ag61 1 0.520642 0.625000 0.476562 1\n Ag Ag62 1 0.770642 0.125000 0.445312 1\n Ag Ag63 1 0.270642 0.125000 0.382812 1\n Ag Ag64 1 0.020642 0.625000 0.414062 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.10361300\n_cell_length_b 19.50969441\n_cell_length_c 23.37627800\n_cell_angle_alpha 94.29471641\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 82.48436006\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag64\n_cell_volume 2300.98610427\n_cell_formula_units_Z 64\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.749393 0.500223 0.033369 1\n Ag Ag2 1 0.004665 0.001206 0.004805 1\n Ag Ag3 1 0.503774 0.998870 0.059774 1\n Ag Ag4 1 0.249741 0.500199 0.090215 1\n Ag Ag5 1 0.623790 0.750279 0.049026 1\n Ag Ag6 1 0.875409 0.249982 0.018050 1\n Ag Ag7 1 0.374788 0.250087 0.074822 1\n Ag Ag8 1 0.124822 0.750330 0.105591 1\n Ag Ag9 1 0.729911 0.875011 0.114115 1\n Ag Ag10 1 0.986198 0.375150 0.083389 1\n Ag Ag11 1 0.491738 0.374840 0.026463 1\n Ag Ag12 1 0.232638 0.875610 0.055243 1\n Ag Ag13 1 0.513255 0.625097 0.098654 1\n Ag Ag14 1 0.762829 0.125251 0.068203 1\n Ag Ag15 1 0.260726 0.124990 0.011228 1\n Ag Ag16 1 0.007727 0.625212 0.041848 1\n Ag Ag17 1 0.749550 0.500180 0.156210 1\n Ag Ag18 1 0.997277 0.999629 0.125299 1\n Ag Ag19 1 0.499193 0.999576 0.187132 1\n Ag Ag20 1 0.249913 0.499954 0.218147 1\n Ag Ag21 1 0.624918 0.749990 0.171698 1\n Ag Ag22 1 0.874977 0.250012 0.140747 1\n Ag Ag23 1 0.375282 0.250153 0.202843 1\n Ag Ag24 1 0.125100 0.749946 0.233708 1\n Ag Ag25 1 0.725109 0.875169 0.241699 1\n Ag Ag26 1 0.974793 0.374970 0.210400 1\n Ag Ag27 1 0.475595 0.374924 0.148713 1\n Ag Ag28 1 0.225891 0.874341 0.179288 1\n Ag Ag29 1 0.525128 0.625124 0.226007 1\n Ag Ag30 1 0.775329 0.124884 0.195174 1\n Ag Ag31 1 0.273482 0.125263 0.133622 1\n Ag Ag32 1 0.024439 0.625086 0.164290 1\n Ag Ag33 1 0.750214 0.500095 0.281760 1\n Ag Ag34 1 0.999733 0.999930 0.250361 1\n Ag Ag35 1 0.499305 0.000692 0.312982 1\n Ag Ag36 1 0.250438 0.500004 0.343933 1\n Ag Ag37 1 0.624597 0.750378 0.297120 1\n Ag Ag38 1 0.874892 0.249993 0.266279 1\n Ag Ag39 1 0.375177 0.249908 0.328342 1\n Ag Ag40 1 0.124862 0.749803 0.359058 1\n Ag Ag41 1 0.729251 0.875262 0.366546 1\n Ag Ag42 1 0.975740 0.374997 0.335571 1\n Ag Ag43 1 0.475039 0.375086 0.274040 1\n Ag Ag44 1 0.225563 0.875452 0.304801 1\n Ag Ag45 1 0.524557 0.625031 0.351043 1\n Ag Ag46 1 0.775698 0.125016 0.320248 1\n Ag Ag47 1 0.275244 0.125109 0.258549 1\n Ag Ag48 1 0.025274 0.624872 0.289443 1\n Ag Ag49 1 0.750101 0.499937 0.409676 1\n Ag Ag50 1 0.003414 0.000093 0.378327 1\n Ag Ag51 1 0.504813 0.999041 0.437389 1\n Ag Ag52 1 0.250133 0.499903 0.466658 1\n Ag Ag53 1 0.624521 0.749362 0.424509 1\n Ag Ag54 1 0.875842 0.249777 0.394328 1\n Ag Ag55 1 0.375871 0.249903 0.451213 1\n Ag Ag56 1 0.126434 0.750627 0.481701 1\n Ag Ag57 1 0.736824 0.873112 0.487009 1\n Ag Ag58 1 0.991696 0.374862 0.457914 1\n Ag Ag59 1 0.486464 0.374802 0.401120 1\n Ag Ag60 1 0.233935 0.876190 0.431503 1\n Ag Ag61 1 0.507368 0.624976 0.473381 1\n Ag Ag62 1 0.760006 0.124909 0.442457 1\n Ag Ag63 1 0.265885 0.124487 0.386164 1\n Ag Ag64 1 0.013730 0.624855 0.416807 1\n", "surface_energy": 0.8758365825847109, "surface_energy_EV_PER_ANG2": 0.05466542230431276, "tasks": { "OUC": 827, "slab": 848 } }, { "area_fraction": 0.0034466268938571696, "initial_structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.78453216\n_cell_length_b 10.08881095\n_cell_length_c 23.39940900\n_cell_angle_alpha 98.33490529\n_cell_angle_beta 79.17161447\n_cell_angle_gamma 77.22099950\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag48\n_cell_volume 1726.58819666\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000000 0.000000 0.104167 1\n Ag Ag2 1 0.333333 0.000000 0.020833 1\n Ag Ag3 1 0.666667 0.000000 0.062500 1\n Ag Ag4 1 0.833333 0.500000 0.020833 1\n Ag Ag5 1 0.166667 0.500000 0.062500 1\n Ag Ag6 1 0.500000 0.500000 0.104167 1\n Ag Ag7 1 0.861189 0.750012 0.097218 1\n Ag Ag8 1 0.194522 0.750012 0.013885 1\n Ag Ag9 1 0.527856 0.750012 0.055551 1\n Ag Ag10 1 0.805478 0.249988 0.069449 1\n Ag Ag11 1 0.138811 0.249988 0.111115 1\n Ag Ag12 1 0.472144 0.249988 0.027782 1\n Ag Ag13 1 0.000000 0.000000 0.229167 1\n Ag Ag14 1 0.333333 0.000000 0.145833 1\n Ag Ag15 1 0.666667 0.000000 0.187500 1\n Ag Ag16 1 0.833333 0.500000 0.145833 1\n Ag Ag17 1 0.166667 0.500000 0.187500 1\n Ag Ag18 1 0.500000 0.500000 0.229167 1\n Ag Ag19 1 0.861189 0.750012 0.222218 1\n Ag Ag20 1 0.194522 0.750012 0.138885 1\n Ag Ag21 1 0.527856 0.750012 0.180551 1\n Ag Ag22 1 0.805478 0.249988 0.194449 1\n Ag Ag23 1 0.138811 0.249988 0.236115 1\n Ag Ag24 1 0.472144 0.249988 0.152782 1\n Ag Ag25 1 0.000000 0.000000 0.354167 1\n Ag Ag26 1 0.333333 0.000000 0.270833 1\n Ag Ag27 1 0.666667 0.000000 0.312500 1\n Ag Ag28 1 0.833333 0.500000 0.270833 1\n Ag Ag29 1 0.166667 0.500000 0.312500 1\n Ag Ag30 1 0.500000 0.500000 0.354167 1\n Ag Ag31 1 0.861189 0.750012 0.347218 1\n Ag Ag32 1 0.194522 0.750012 0.263885 1\n Ag Ag33 1 0.527856 0.750012 0.305551 1\n Ag Ag34 1 0.805478 0.249988 0.319449 1\n Ag Ag35 1 0.138811 0.249988 0.361115 1\n Ag Ag36 1 0.472144 0.249988 0.277782 1\n Ag Ag37 1 0.000000 0.000000 0.479167 1\n Ag Ag38 1 0.333333 0.000000 0.395833 1\n Ag Ag39 1 0.666667 0.000000 0.437500 1\n Ag Ag40 1 0.833333 0.500000 0.395833 1\n Ag Ag41 1 0.166667 0.500000 0.437500 1\n Ag Ag42 1 0.500000 0.500000 0.479167 1\n Ag Ag43 1 0.861189 0.750012 0.472218 1\n Ag Ag44 1 0.194522 0.750012 0.388885 1\n Ag Ag45 1 0.527856 0.750012 0.430551 1\n Ag Ag46 1 0.805478 0.249988 0.444449 1\n Ag Ag47 1 0.138811 0.249988 0.486115 1\n Ag Ag48 1 0.472144 0.249988 0.402782 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.78453216\n_cell_length_b 10.08881095\n_cell_length_c 23.39940900\n_cell_angle_alpha 98.33490529\n_cell_angle_beta 79.17161447\n_cell_angle_gamma 77.22099950\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag48\n_cell_volume 1726.58819666\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.996096 0.002320 0.101542 1\n Ag Ag2 1 0.335264 0.998900 0.024477 1\n Ag Ag3 1 0.667909 0.999971 0.061329 1\n Ag Ag4 1 0.832020 0.502089 0.025504 1\n Ag Ag5 1 0.166737 0.500348 0.061006 1\n Ag Ag6 1 0.497880 0.499969 0.100558 1\n Ag Ag7 1 0.861997 0.751103 0.094561 1\n Ag Ag8 1 0.199578 0.752409 0.019341 1\n Ag Ag9 1 0.532167 0.750490 0.055488 1\n Ag Ag10 1 0.802640 0.250324 0.067947 1\n Ag Ag11 1 0.133089 0.251349 0.108187 1\n Ag Ag12 1 0.466342 0.248322 0.031906 1\n Ag Ag13 1 0.999064 0.999809 0.229127 1\n Ag Ag14 1 0.330578 0.000623 0.146585 1\n Ag Ag15 1 0.667972 0.998019 0.186785 1\n Ag Ag16 1 0.832712 0.499568 0.145888 1\n Ag Ag17 1 0.167217 0.499253 0.187046 1\n Ag Ag18 1 0.499663 0.500387 0.229066 1\n Ag Ag19 1 0.858500 0.750239 0.222623 1\n Ag Ag20 1 0.192722 0.749559 0.140021 1\n Ag Ag21 1 0.527177 0.748944 0.180670 1\n Ag Ag22 1 0.807802 0.248910 0.193700 1\n Ag Ag23 1 0.139719 0.250289 0.235505 1\n Ag Ag24 1 0.471884 0.250772 0.153297 1\n Ag Ag25 1 0.002755 0.999377 0.353415 1\n Ag Ag26 1 0.334269 0.000191 0.270873 1\n Ag Ag27 1 0.665362 0.001981 0.313215 1\n Ag Ag28 1 0.833670 0.499613 0.270934 1\n Ag Ag29 1 0.166117 0.500747 0.312954 1\n Ag Ag30 1 0.500621 0.500432 0.354112 1\n Ag Ag31 1 0.861449 0.749228 0.346703 1\n Ag Ag32 1 0.193614 0.749711 0.264495 1\n Ag Ag33 1 0.525532 0.751090 0.306300 1\n Ag Ag34 1 0.806157 0.251056 0.319330 1\n Ag Ag35 1 0.140611 0.250441 0.359979 1\n Ag Ag36 1 0.474832 0.249761 0.277377 1\n Ag Ag37 1 0.998069 0.001100 0.475523 1\n Ag Ag38 1 0.337237 0.997680 0.398458 1\n Ag Ag39 1 0.665425 0.000029 0.438671 1\n Ag Ag40 1 0.835453 0.500031 0.399442 1\n Ag Ag41 1 0.166597 0.499652 0.438994 1\n Ag Ag42 1 0.501313 0.497911 0.474496 1\n Ag Ag43 1 0.866991 0.751678 0.468094 1\n Ag Ag44 1 0.200244 0.748651 0.391813 1\n Ag Ag45 1 0.530694 0.749676 0.432053 1\n Ag Ag46 1 0.801167 0.249510 0.444512 1\n Ag Ag47 1 0.133755 0.247591 0.480659 1\n Ag Ag48 1 0.471336 0.248897 0.405439 1\n", "surface_energy": 0.8612833904796107, "surface_energy_EV_PER_ANG2": 0.05375708345649563, "tasks": { "OUC": 824, "slab": 1709 } }, { "area_fraction": 0.4826953383281859, "initial_structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.92001734\n_cell_length_b 11.31009618\n_cell_length_c 30.59148066\n_cell_angle_alpha 116.79495746\n_cell_angle_beta 89.99999392\n_cell_angle_gamma 75.03802904\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag24\n_cell_volume 863.277989624\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000000 0.000000 0.125000 1\n Ag Ag2 1 0.500000 0.000000 0.041667 1\n Ag Ag3 1 0.500000 0.500000 0.041667 1\n Ag Ag4 1 0.000000 0.500000 0.125000 1\n Ag Ag5 1 0.750000 0.750000 0.111124 1\n Ag Ag6 1 0.250000 0.750000 0.027791 1\n Ag Ag7 1 0.750000 0.250000 0.055542 1\n Ag Ag8 1 0.250000 0.250000 0.138876 1\n Ag Ag9 1 0.000000 0.000000 0.291667 1\n Ag Ag10 1 0.500000 0.000000 0.208333 1\n Ag Ag11 1 0.500000 0.500000 0.208333 1\n Ag Ag12 1 0.000000 0.500000 0.291667 1\n Ag Ag13 1 0.750000 0.750000 0.277791 1\n Ag Ag14 1 0.250000 0.750000 0.194458 1\n Ag Ag15 1 0.750000 0.250000 0.222209 1\n Ag Ag16 1 0.250000 0.250000 0.305542 1\n Ag Ag17 1 0.000000 0.000000 0.458333 1\n Ag Ag18 1 0.500000 0.000000 0.375000 1\n Ag Ag19 1 0.500000 0.500000 0.375000 1\n Ag Ag20 1 0.000000 0.500000 0.458333 1\n Ag Ag21 1 0.750000 0.750000 0.444458 1\n Ag Ag22 1 0.250000 0.750000 0.361124 1\n Ag Ag23 1 0.750000 0.250000 0.388876 1\n Ag Ag24 1 0.250000 0.250000 0.472209 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.92001734\n_cell_length_b 11.31009618\n_cell_length_c 30.59148066\n_cell_angle_alpha 116.79495746\n_cell_angle_beta 89.99999392\n_cell_angle_gamma 75.03802904\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag24\n_cell_volume 863.277989624\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.998658 0.001342 0.125545 1\n Ag Ag2 1 0.498615 0.001385 0.041693 1\n Ag Ag3 1 0.497641 0.502359 0.042750 1\n Ag Ag4 1 0.003344 0.496656 0.123933 1\n Ag Ag5 1 0.751334 0.748666 0.111644 1\n Ag Ag6 1 0.244767 0.755233 0.030732 1\n Ag Ag7 1 0.751160 0.248840 0.054364 1\n Ag Ag8 1 0.249638 0.250362 0.138275 1\n Ag Ag9 1 0.998703 0.001297 0.291880 1\n Ag Ag10 1 0.501297 0.998703 0.208120 1\n Ag Ag11 1 0.499762 0.500238 0.208220 1\n Ag Ag12 1 0.000238 0.499762 0.291780 1\n Ag Ag13 1 0.749872 0.750128 0.278519 1\n Ag Ag14 1 0.251163 0.748837 0.194985 1\n Ag Ag15 1 0.750128 0.249872 0.221481 1\n Ag Ag16 1 0.248837 0.251163 0.305015 1\n Ag Ag17 1 0.001385 0.998615 0.458307 1\n Ag Ag18 1 0.501342 0.998658 0.374455 1\n Ag Ag19 1 0.496656 0.503344 0.376067 1\n Ag Ag20 1 0.002359 0.497641 0.457250 1\n Ag Ag21 1 0.748840 0.751160 0.445636 1\n Ag Ag22 1 0.250362 0.749638 0.361725 1\n Ag Ag23 1 0.748666 0.251334 0.388356 1\n Ag Ag24 1 0.255233 0.244767 0.469268 1\n", "surface_energy": 0.7735350120211433, "surface_energy_EV_PER_ANG2": 0.048280260199359264, "tasks": { "OUC": 819, "slab": 1698 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12275888\n_cell_length_b 10.06330049\n_cell_length_c 23.32291722\n_cell_angle_alpha 106.84015376\n_cell_angle_beta 89.99999669\n_cell_angle_gamma 90.00000414\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag32\n_cell_volume 1150.77951442\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000000 0.000000 0.000000 1\n Ag Ag2 1 0.500000 0.000000 0.062500 1\n Ag Ag3 1 0.000000 0.500000 0.062500 1\n Ag Ag4 1 0.500000 0.500000 0.000000 1\n Ag Ag5 1 0.331639 0.250000 0.031250 1\n Ag Ag6 1 0.831639 0.250000 0.093750 1\n Ag Ag7 1 0.168361 0.750000 0.031250 1\n Ag Ag8 1 0.668361 0.750000 0.093750 1\n Ag Ag9 1 0.000000 0.000000 0.125000 1\n Ag Ag10 1 0.500000 0.000000 0.187500 1\n Ag Ag11 1 0.000000 0.500000 0.187500 1\n Ag Ag12 1 0.500000 0.500000 0.125000 1\n Ag Ag13 1 0.331639 0.250000 0.156250 1\n Ag Ag14 1 0.831639 0.250000 0.218750 1\n Ag Ag15 1 0.168361 0.750000 0.156250 1\n Ag Ag16 1 0.668361 0.750000 0.218750 1\n Ag Ag17 1 0.000000 0.000000 0.250000 1\n Ag Ag18 1 0.500000 0.000000 0.312500 1\n Ag Ag19 1 0.000000 0.500000 0.312500 1\n Ag Ag20 1 0.500000 0.500000 0.250000 1\n Ag Ag21 1 0.331639 0.250000 0.281250 1\n Ag Ag22 1 0.831639 0.250000 0.343750 1\n Ag Ag23 1 0.168361 0.750000 0.281250 1\n Ag Ag24 1 0.668361 0.750000 0.343750 1\n Ag Ag25 1 0.000000 0.000000 0.375000 1\n Ag Ag26 1 0.500000 0.000000 0.437500 1\n Ag Ag27 1 0.000000 0.500000 0.437500 1\n Ag Ag28 1 0.500000 0.500000 0.375000 1\n Ag Ag29 1 0.331639 0.250000 0.406250 1\n Ag Ag30 1 0.831639 0.250000 0.468750 1\n Ag Ag31 1 0.168361 0.750000 0.406250 1\n Ag Ag32 1 0.668361 0.750000 0.468750 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12275888\n_cell_length_b 10.06330049\n_cell_length_c 23.32291722\n_cell_angle_alpha 106.84015376\n_cell_angle_beta 89.99999669\n_cell_angle_gamma 90.00000414\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag32\n_cell_volume 1150.77951442\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.007238 0.003702 0.005879 1\n Ag Ag2 1 0.504017 0.998737 0.059700 1\n Ag Ag3 1 0.995983 0.498737 0.059700 1\n Ag Ag4 1 0.492762 0.503702 0.005879 1\n Ag Ag5 1 0.328990 0.251445 0.032390 1\n Ag Ag6 1 0.828604 0.251194 0.091411 1\n Ag Ag7 1 0.171010 0.751445 0.032390 1\n Ag Ag8 1 0.671396 0.751194 0.091411 1\n Ag Ag9 1 0.997475 0.999085 0.125509 1\n Ag Ag10 1 0.498824 0.999075 0.187069 1\n Ag Ag11 1 0.001176 0.499075 0.187069 1\n Ag Ag12 1 0.502525 0.499084 0.125509 1\n Ag Ag13 1 0.333772 0.249070 0.156267 1\n Ag Ag14 1 0.835059 0.249812 0.218446 1\n Ag Ag15 1 0.166228 0.749070 0.156267 1\n Ag Ag16 1 0.664941 0.749812 0.218446 1\n Ag Ag17 1 0.999095 0.000949 0.250483 1\n Ag Ag18 1 0.499492 0.001204 0.312772 1\n Ag Ag19 1 0.000508 0.501204 0.312772 1\n Ag Ag20 1 0.500905 0.500949 0.250483 1\n Ag Ag21 1 0.333383 0.250582 0.281447 1\n Ag Ag22 1 0.830896 0.250601 0.343010 1\n Ag Ag23 1 0.166617 0.750582 0.281447 1\n Ag Ag24 1 0.669104 0.750601 0.343010 1\n Ag Ag25 1 0.005559 0.998447 0.377645 1\n Ag Ag26 1 0.504336 0.998426 0.436752 1\n Ag Ag27 1 0.995664 0.498426 0.436752 1\n Ag Ag28 1 0.494441 0.498447 0.377645 1\n Ag Ag29 1 0.326431 0.250863 0.408490 1\n Ag Ag30 1 0.823824 0.246807 0.462729 1\n Ag Ag31 1 0.173569 0.750863 0.408490 1\n Ag Ag32 1 0.676176 0.746807 0.462729 1\n", "surface_energy": 0.8868354197282876, "surface_energy_EV_PER_ANG2": 0.05535191575442146, "tasks": { "OUC": 821, "slab": 1692 } } ], "weighted_surface_energy": 0.7645991242563541, "weighted_surface_energy_EV_PER_ANG2": 0.04772252592787615 }, { "e_above_hull": 0, "material_id": "mp-103", "polymorph": 0, "pretty_formula": "Hf", "shape_factor": 4.966610858285471, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.04138670122553215, "surfaces": [ { "area_fraction": 0.10583375568140346, "initial_structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.06125900\n_cell_length_b 5.55109500\n_cell_length_c 25.60677700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf16\n_cell_volume 719.435959336\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.250000 0.333389 0.000000 1\n Hf Hf2 1 0.250000 0.833389 0.062500 1\n Hf Hf3 1 0.750000 0.666611 0.000000 1\n Hf Hf4 1 0.750000 0.166611 0.062500 1\n Hf Hf5 1 0.250000 0.333389 0.125000 1\n Hf Hf6 1 0.250000 0.833389 0.187500 1\n Hf Hf7 1 0.750000 0.666611 0.125000 1\n Hf Hf8 1 0.750000 0.166611 0.187500 1\n Hf Hf9 1 0.250000 0.333389 0.250000 1\n Hf Hf10 1 0.250000 0.833389 0.312500 1\n Hf Hf11 1 0.750000 0.666611 0.250000 1\n Hf Hf12 1 0.750000 0.166611 0.312500 1\n Hf Hf13 1 0.250000 0.333389 0.375000 1\n Hf Hf14 1 0.250000 0.833389 0.437500 1\n Hf Hf15 1 0.750000 0.666611 0.375000 1\n Hf Hf16 1 0.750000 0.166611 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.06125900\n_cell_length_b 5.55109500\n_cell_length_c 25.60677700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf16\n_cell_volume 719.435959336\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.250000 0.310672 0.005713 1\n Hf Hf2 1 0.250000 0.839615 0.063497 1\n Hf Hf3 1 0.750000 0.689328 0.005713 1\n Hf Hf4 1 0.750000 0.160385 0.063497 1\n Hf Hf5 1 0.250000 0.331253 0.124981 1\n Hf Hf6 1 0.250000 0.832135 0.187443 1\n Hf Hf7 1 0.750000 0.668747 0.124981 1\n Hf Hf8 1 0.750000 0.167865 0.187443 1\n Hf Hf9 1 0.250000 0.332135 0.250057 1\n Hf Hf10 1 0.250000 0.831253 0.312519 1\n Hf Hf11 1 0.750000 0.667865 0.250057 1\n Hf Hf12 1 0.750000 0.168747 0.312519 1\n Hf Hf13 1 0.250000 0.339615 0.374003 1\n Hf Hf14 1 0.250000 0.810672 0.431787 1\n Hf Hf15 1 0.750000 0.660385 0.374003 1\n Hf Hf16 1 0.750000 0.189328 0.431787 1\n", "surface_energy": 1.835794646754296, "surface_energy_EV_PER_ANG2": 0.11458129475781971, "tasks": { "OUC": 343, "slab": 555 } }, { "area_fraction": 0.04098288535007719, "initial_structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.05887500\n_cell_length_b 8.47878255\n_cell_length_c 25.61182400\n_cell_angle_alpha 79.11761762\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf24\n_cell_volume 1078.81475344\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.250000 0.555572 0.027777 1\n Hf Hf2 1 0.250000 0.222238 0.111110 1\n Hf Hf3 1 0.250000 0.888905 0.069444 1\n Hf Hf4 1 0.750000 0.777762 0.013890 1\n Hf Hf5 1 0.750000 0.444428 0.097223 1\n Hf Hf6 1 0.750000 0.111095 0.055556 1\n Hf Hf7 1 0.250000 0.555572 0.152777 1\n Hf Hf8 1 0.250000 0.222238 0.236110 1\n Hf Hf9 1 0.250000 0.888905 0.194444 1\n Hf Hf10 1 0.750000 0.777762 0.138890 1\n Hf Hf11 1 0.750000 0.444428 0.222223 1\n Hf Hf12 1 0.750000 0.111095 0.180556 1\n Hf Hf13 1 0.250000 0.555572 0.277777 1\n Hf Hf14 1 0.250000 0.222238 0.361110 1\n Hf Hf15 1 0.250000 0.888905 0.319444 1\n Hf Hf16 1 0.750000 0.777762 0.263890 1\n Hf Hf17 1 0.750000 0.444428 0.347223 1\n Hf Hf18 1 0.750000 0.111095 0.305556 1\n Hf Hf19 1 0.250000 0.555572 0.402777 1\n Hf Hf20 1 0.250000 0.222238 0.486110 1\n Hf Hf21 1 0.250000 0.888905 0.444444 1\n Hf Hf22 1 0.750000 0.777762 0.388890 1\n Hf Hf23 1 0.750000 0.444428 0.472223 1\n Hf Hf24 1 0.750000 0.111095 0.430556 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.05887500\n_cell_length_b 8.47878255\n_cell_length_c 25.61182400\n_cell_angle_alpha 79.11761762\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf24\n_cell_volume 1078.81475344\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.250000 0.539591 0.034807 1\n Hf Hf2 1 0.250000 0.227731 0.111051 1\n Hf Hf3 1 0.250000 0.883165 0.071603 1\n Hf Hf4 1 0.750000 0.782441 0.021615 1\n Hf Hf5 1 0.750000 0.442200 0.099118 1\n Hf Hf6 1 0.750000 0.103764 0.057831 1\n Hf Hf7 1 0.250000 0.556163 0.152728 1\n Hf Hf8 1 0.250000 0.221685 0.235372 1\n Hf Hf9 1 0.250000 0.886993 0.194937 1\n Hf Hf10 1 0.750000 0.781782 0.139656 1\n Hf Hf11 1 0.750000 0.444827 0.222194 1\n Hf Hf12 1 0.750000 0.110840 0.178986 1\n Hf Hf13 1 0.250000 0.555173 0.277806 1\n Hf Hf14 1 0.250000 0.218218 0.360344 1\n Hf Hf15 1 0.250000 0.889160 0.321014 1\n Hf Hf16 1 0.750000 0.778315 0.264628 1\n Hf Hf17 1 0.750000 0.443837 0.347272 1\n Hf Hf18 1 0.750000 0.113007 0.305063 1\n Hf Hf19 1 0.250000 0.557800 0.400882 1\n Hf Hf20 1 0.250000 0.217559 0.478385 1\n Hf Hf21 1 0.250000 0.896236 0.442169 1\n Hf Hf22 1 0.750000 0.772269 0.388949 1\n Hf Hf23 1 0.750000 0.460409 0.465193 1\n Hf Hf24 1 0.750000 0.116835 0.428397 1\n", "surface_energy": 1.8760243795382805, "surface_energy_EV_PER_ANG2": 0.11709223729613674, "tasks": { "OUC": 338, "slab": 554 } }, { "area_fraction": 0.13009527245577676, "initial_structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.47132774\n_cell_length_b 5.99061507\n_cell_length_c 31.04189164\n_cell_angle_alpha 86.83524314\n_cell_angle_beta 90.00249801\n_cell_angle_gamma 66.16171417\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf32\n_cell_volume 1438.30808872\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.645827 0.989587 0.369793 1\n Hf Hf2 1 0.645827 0.489587 0.119793 1\n Hf Hf3 1 0.270827 0.052087 0.401043 1\n Hf Hf4 1 0.270827 0.552087 0.151043 1\n Hf Hf5 1 0.020827 0.927087 0.338543 1\n Hf Hf6 1 0.020827 0.427087 0.088543 1\n Hf Hf7 1 0.895827 0.114587 0.432293 1\n Hf Hf8 1 0.895827 0.614587 0.182293 1\n Hf Hf9 1 0.520827 0.177087 0.463543 1\n Hf Hf10 1 0.520827 0.677087 0.213543 1\n Hf Hf11 1 0.145827 0.239587 0.494793 1\n Hf Hf12 1 0.145827 0.739587 0.244793 1\n Hf Hf13 1 0.770827 0.802087 0.276043 1\n Hf Hf14 1 0.770827 0.302087 0.026043 1\n Hf Hf15 1 0.395827 0.864587 0.307293 1\n Hf Hf16 1 0.395827 0.364587 0.057293 1\n Hf Hf17 1 0.729173 0.447913 0.348957 1\n Hf Hf18 1 0.729173 0.947913 0.098957 1\n Hf Hf19 1 0.354173 0.510413 0.380207 1\n Hf Hf20 1 0.354173 0.010413 0.130207 1\n Hf Hf21 1 0.104173 0.385413 0.317707 1\n Hf Hf22 1 0.104173 0.885413 0.067707 1\n Hf Hf23 1 0.979173 0.572913 0.411457 1\n Hf Hf24 1 0.979173 0.072913 0.161457 1\n Hf Hf25 1 0.604173 0.635413 0.442707 1\n Hf Hf26 1 0.604173 0.135413 0.192707 1\n Hf Hf27 1 0.229173 0.697913 0.473957 1\n Hf Hf28 1 0.229173 0.197913 0.223957 1\n Hf Hf29 1 0.854173 0.260413 0.255207 1\n Hf Hf30 1 0.854173 0.760413 0.005207 1\n Hf Hf31 1 0.479173 0.322913 0.286457 1\n Hf Hf32 1 0.479173 0.822913 0.036457 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.47132774\n_cell_length_b 5.99061507\n_cell_length_c 31.04189164\n_cell_angle_alpha 86.83524314\n_cell_angle_beta 90.00249801\n_cell_angle_gamma 66.16171417\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf32\n_cell_volume 1438.30808872\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.637654 0.993202 0.371178 1\n Hf Hf2 1 0.643208 0.484226 0.118623 1\n Hf Hf3 1 0.269683 0.057864 0.402166 1\n Hf Hf4 1 0.269895 0.555502 0.150072 1\n Hf Hf5 1 0.019112 0.926318 0.338347 1\n Hf Hf6 1 0.029036 0.420423 0.089430 1\n Hf Hf7 1 0.905235 0.114563 0.431987 1\n Hf Hf8 1 0.894868 0.615410 0.182371 1\n Hf Hf9 1 0.516107 0.172337 0.461297 1\n Hf Hf10 1 0.520385 0.677875 0.213102 1\n Hf Hf11 1 0.132593 0.259437 0.486516 1\n Hf Hf12 1 0.144905 0.739214 0.244847 1\n Hf Hf13 1 0.770206 0.802288 0.276744 1\n Hf Hf14 1 0.752620 0.312205 0.030129 1\n Hf Hf15 1 0.395380 0.864042 0.306636 1\n Hf Hf16 1 0.392096 0.385370 0.058509 1\n Hf Hf17 1 0.730105 0.444498 0.349928 1\n Hf Hf18 1 0.730317 0.942136 0.097834 1\n Hf Hf19 1 0.356792 0.515774 0.381377 1\n Hf Hf20 1 0.362346 0.006798 0.128822 1\n Hf Hf21 1 0.105132 0.384590 0.317629 1\n Hf Hf22 1 0.094765 0.885437 0.068013 1\n Hf Hf23 1 0.970964 0.579577 0.410570 1\n Hf Hf24 1 0.980888 0.073682 0.161653 1\n Hf Hf25 1 0.607904 0.614630 0.441491 1\n Hf Hf26 1 0.604620 0.135958 0.193364 1\n Hf Hf27 1 0.247380 0.687795 0.469871 1\n Hf Hf28 1 0.229794 0.197712 0.223256 1\n Hf Hf29 1 0.855095 0.260786 0.255153 1\n Hf Hf30 1 0.867407 0.740563 0.013484 1\n Hf Hf31 1 0.479615 0.322125 0.286898 1\n Hf Hf32 1 0.483893 0.827663 0.038703 1\n", "surface_energy": 1.9200256676744805, "surface_energy_EV_PER_ANG2": 0.11983858181488316, "tasks": { "OUC": 342, "slab": 1293 } }, { "area_fraction": 0.024628771151237048, "initial_structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20440513\n_cell_length_b 5.05622100\n_cell_length_c 25.63524044\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99998904\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf8\n_cell_volume 359.700914281\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.666667 0.750000 0.041667 1\n Hf Hf2 1 0.333333 0.250000 0.083333 1\n Hf Hf3 1 0.666667 0.750000 0.166667 1\n Hf Hf4 1 0.333333 0.250000 0.208333 1\n Hf Hf5 1 0.666667 0.750000 0.291667 1\n Hf Hf6 1 0.333333 0.250000 0.333333 1\n Hf Hf7 1 0.666667 0.750000 0.416667 1\n Hf Hf8 1 0.333333 0.250000 0.458333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20440513\n_cell_length_b 5.05622100\n_cell_length_c 25.63524044\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99998904\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf8\n_cell_volume 359.700914281\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.685490 0.750000 0.046373 1\n Hf Hf2 1 0.342798 0.250000 0.085699 1\n Hf Hf3 1 0.664682 0.750000 0.166171 1\n Hf Hf4 1 0.335620 0.250000 0.208905 1\n Hf Hf5 1 0.664380 0.750000 0.291095 1\n Hf Hf6 1 0.335318 0.250000 0.333829 1\n Hf Hf7 1 0.657202 0.750000 0.414301 1\n Hf Hf8 1 0.314510 0.250000 0.453627 1\n", "surface_energy": 1.8706087182788294, "surface_energy_EV_PER_ANG2": 0.1167542182915739, "tasks": { "OUC": 333, "slab": 1289 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.98966279\n_cell_length_b 7.50828331\n_cell_length_c 24.70538280\n_cell_angle_alpha 93.16107880\n_cell_angle_beta 91.99763481\n_cell_angle_gamma 103.14685393\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf24\n_cell_volume 1079.00154114\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.302102 0.638871 0.086807 1\n Hf Hf2 1 0.052102 0.305538 0.003473 1\n Hf Hf3 1 0.677101 0.972204 0.045140 1\n Hf Hf4 1 0.197899 0.027796 0.079860 1\n Hf Hf5 1 0.822898 0.694462 0.121527 1\n Hf Hf6 1 0.572898 0.361129 0.038193 1\n Hf Hf7 1 0.177102 0.638871 0.211807 1\n Hf Hf8 1 0.927102 0.305538 0.128473 1\n Hf Hf9 1 0.552101 0.972204 0.170140 1\n Hf Hf10 1 0.072899 0.027796 0.204860 1\n Hf Hf11 1 0.697898 0.694462 0.246527 1\n Hf Hf12 1 0.447898 0.361129 0.163193 1\n Hf Hf13 1 0.052102 0.638871 0.336807 1\n Hf Hf14 1 0.802102 0.305538 0.253473 1\n Hf Hf15 1 0.427101 0.972204 0.295140 1\n Hf Hf16 1 0.947899 0.027796 0.329860 1\n Hf Hf17 1 0.572898 0.694462 0.371527 1\n Hf Hf18 1 0.322898 0.361129 0.288193 1\n Hf Hf19 1 0.927102 0.638871 0.461807 1\n Hf Hf20 1 0.677102 0.305538 0.378473 1\n Hf Hf21 1 0.302101 0.972204 0.420140 1\n Hf Hf22 1 0.822899 0.027796 0.454860 1\n Hf Hf23 1 0.447898 0.694462 0.496527 1\n Hf Hf24 1 0.197898 0.361129 0.413193 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.98966279\n_cell_length_b 7.50828331\n_cell_length_c 24.70538280\n_cell_angle_alpha 93.16107880\n_cell_angle_beta 91.99763481\n_cell_angle_gamma 103.14685393\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf24\n_cell_volume 1079.00154114\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.293754 0.638586 0.087231 1\n Hf Hf2 1 0.048120 0.289766 0.012861 1\n Hf Hf3 1 0.693094 0.979180 0.047950 1\n Hf Hf4 1 0.208106 0.035318 0.083614 1\n Hf Hf5 1 0.815111 0.688950 0.121545 1\n Hf Hf6 1 0.573703 0.372397 0.044391 1\n Hf Hf7 1 0.173858 0.639289 0.210827 1\n Hf Hf8 1 0.922410 0.302124 0.127778 1\n Hf Hf9 1 0.550951 0.971117 0.169500 1\n Hf Hf10 1 0.074193 0.030960 0.205182 1\n Hf Hf11 1 0.697684 0.695486 0.246352 1\n Hf Hf12 1 0.448440 0.365266 0.163651 1\n Hf Hf13 1 0.051560 0.634734 0.336349 1\n Hf Hf14 1 0.802316 0.304514 0.253648 1\n Hf Hf15 1 0.425807 0.969040 0.294818 1\n Hf Hf16 1 0.949049 0.028883 0.330500 1\n Hf Hf17 1 0.577590 0.697876 0.372222 1\n Hf Hf18 1 0.326142 0.360711 0.289173 1\n Hf Hf19 1 0.926297 0.627603 0.455609 1\n Hf Hf20 1 0.684889 0.311050 0.378455 1\n Hf Hf21 1 0.291894 0.964682 0.416386 1\n Hf Hf22 1 0.806906 0.020820 0.452050 1\n Hf Hf23 1 0.451880 0.710234 0.487139 1\n Hf Hf24 1 0.206246 0.361414 0.412769 1\n", "surface_energy": 1.9775233568491943, "surface_energy_EV_PER_ANG2": 0.12342730546808116, "tasks": { "OUC": 340, "slab": 344 } }, { "area_fraction": 0.14693722466475378, "initial_structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20440513\n_cell_length_b 3.20440513\n_cell_length_c 20.22488200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99998212\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf4\n_cell_volume 179.850456352\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.333333 0.666667 0.187500 1\n Hf Hf2 1 0.666667 0.333333 0.062500 1\n Hf Hf3 1 0.333333 0.666667 0.437500 1\n Hf Hf4 1 0.666667 0.333333 0.312500 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20440513\n_cell_length_b 3.20440513\n_cell_length_c 20.22488200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99998212\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf4\n_cell_volume 179.850456352\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.333333 0.666667 0.183907 1\n Hf Hf2 1 0.666667 0.333333 0.067826 1\n Hf Hf3 1 0.333333 0.666667 0.432174 1\n Hf Hf4 1 0.666667 0.333333 0.316093 1\n", "surface_energy": 1.7087184149935235, "surface_energy_EV_PER_ANG2": 0.10664981985465595, "tasks": { "OUC": 328, "slab": 329 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20394682\n_cell_length_b 5.98668401\n_cell_length_c 33.30059715\n_cell_angle_alpha 117.61557973\n_cell_angle_beta 89.99998471\n_cell_angle_gamma 74.47913656\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf12\n_cell_volume 539.54737896\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.125000 0.750000 0.090277 1\n Hf Hf2 1 0.625000 0.750000 0.006943 1\n Hf Hf3 1 0.875000 0.250000 0.076390 1\n Hf Hf4 1 0.375000 0.250000 0.159723 1\n Hf Hf5 1 0.125000 0.750000 0.256943 1\n Hf Hf6 1 0.625000 0.750000 0.173610 1\n Hf Hf7 1 0.875000 0.250000 0.243057 1\n Hf Hf8 1 0.375000 0.250000 0.326390 1\n Hf Hf9 1 0.125000 0.750000 0.423610 1\n Hf Hf10 1 0.625000 0.750000 0.340277 1\n Hf Hf11 1 0.875000 0.250000 0.409723 1\n Hf Hf12 1 0.375000 0.250000 0.493057 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20394682\n_cell_length_b 5.98668401\n_cell_length_c 33.30059715\n_cell_angle_alpha 117.61557973\n_cell_angle_beta 89.99998471\n_cell_angle_gamma 74.47913656\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf12\n_cell_volume 539.54737896\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.122382 0.755236 0.096322 1\n Hf Hf2 1 0.646501 0.706999 0.019595 1\n Hf Hf3 1 0.890226 0.219549 0.071645 1\n Hf Hf4 1 0.375142 0.249716 0.158568 1\n Hf Hf5 1 0.126183 0.747635 0.257863 1\n Hf Hf6 1 0.627513 0.744974 0.175495 1\n Hf Hf7 1 0.873817 0.252365 0.242137 1\n Hf Hf8 1 0.372487 0.255026 0.324505 1\n Hf Hf9 1 0.109774 0.780451 0.428355 1\n Hf Hf10 1 0.624858 0.750284 0.341432 1\n Hf Hf11 1 0.877618 0.244764 0.403678 1\n Hf Hf12 1 0.353499 0.293001 0.480405 1\n", "surface_energy": 2.2857981809969297, "surface_energy_EV_PER_ANG2": 0.14266830748022738, "tasks": { "OUC": 337, "slab": 347 } }, { "area_fraction": 0.013330592501736422, "initial_structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.54884000\n_cell_length_b 5.99030070\n_cell_length_c 25.60725000\n_cell_angle_alpha 105.49617634\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.40930920\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf16\n_cell_volume 719.276345464\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.791616 0.750000 0.109375 1\n Hf Hf2 1 0.291616 0.750000 0.046875 1\n Hf Hf3 1 0.708384 0.250000 0.078125 1\n Hf Hf4 1 0.208384 0.250000 0.015625 1\n Hf Hf5 1 0.791616 0.750000 0.234375 1\n Hf Hf6 1 0.291616 0.750000 0.171875 1\n Hf Hf7 1 0.708384 0.250000 0.203125 1\n Hf Hf8 1 0.208384 0.250000 0.140625 1\n Hf Hf9 1 0.791616 0.750000 0.359375 1\n Hf Hf10 1 0.291616 0.750000 0.296875 1\n Hf Hf11 1 0.708384 0.250000 0.328125 1\n Hf Hf12 1 0.208384 0.250000 0.265625 1\n Hf Hf13 1 0.791616 0.750000 0.484375 1\n Hf Hf14 1 0.291616 0.750000 0.421875 1\n Hf Hf15 1 0.708384 0.250000 0.453125 1\n Hf Hf16 1 0.208384 0.250000 0.390625 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.54884000\n_cell_length_b 5.99030070\n_cell_length_c 25.60725000\n_cell_angle_alpha 105.49617634\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.40930920\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf16\n_cell_volume 719.276345464\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.779432 0.758297 0.110756 1\n Hf Hf2 1 0.316772 0.738207 0.051317 1\n Hf Hf3 1 0.721173 0.244466 0.077236 1\n Hf Hf4 1 0.176665 0.282736 0.024864 1\n Hf Hf5 1 0.791437 0.751307 0.234899 1\n Hf Hf6 1 0.296962 0.747079 0.170803 1\n Hf Hf7 1 0.706754 0.247878 0.203135 1\n Hf Hf8 1 0.199642 0.250885 0.138549 1\n Hf Hf9 1 0.800358 0.749115 0.361451 1\n Hf Hf10 1 0.293246 0.752122 0.296865 1\n Hf Hf11 1 0.703038 0.252921 0.329197 1\n Hf Hf12 1 0.208563 0.248693 0.265101 1\n Hf Hf13 1 0.823335 0.717264 0.475136 1\n Hf Hf14 1 0.278827 0.755534 0.422764 1\n Hf Hf15 1 0.683228 0.261793 0.448683 1\n Hf Hf16 1 0.220568 0.241703 0.389244 1\n", "surface_energy": 1.9256977779068203, "surface_energy_EV_PER_ANG2": 0.1201926071060995, "tasks": { "OUC": 345, "slab": 350 } }, { "area_fraction": 0.0070905652205808314, "initial_structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.54749100\n_cell_length_b 10.61879268\n_cell_length_c 25.61748600\n_cell_angle_alpha 98.67208467\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.85806621\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf32\n_cell_volume 1438.79334275\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.729169 0.875000 0.117188 1\n Hf Hf2 1 0.979169 0.375000 0.085938 1\n Hf Hf3 1 0.479169 0.375000 0.023438 1\n Hf Hf4 1 0.229169 0.875000 0.054688 1\n Hf Hf5 1 0.520831 0.625000 0.101563 1\n Hf Hf6 1 0.770831 0.125000 0.070312 1\n Hf Hf7 1 0.270831 0.125000 0.007812 1\n Hf Hf8 1 0.020831 0.625000 0.039063 1\n Hf Hf9 1 0.729169 0.875000 0.242188 1\n Hf Hf10 1 0.979169 0.375000 0.210938 1\n Hf Hf11 1 0.479169 0.375000 0.148438 1\n Hf Hf12 1 0.229169 0.875000 0.179688 1\n Hf Hf13 1 0.520831 0.625000 0.226563 1\n Hf Hf14 1 0.770831 0.125000 0.195312 1\n Hf Hf15 1 0.270831 0.125000 0.132812 1\n Hf Hf16 1 0.020831 0.625000 0.164062 1\n Hf Hf17 1 0.729169 0.875000 0.367188 1\n Hf Hf18 1 0.979169 0.375000 0.335938 1\n Hf Hf19 1 0.479169 0.375000 0.273438 1\n Hf Hf20 1 0.229169 0.875000 0.304688 1\n Hf Hf21 1 0.520831 0.625000 0.351562 1\n Hf Hf22 1 0.770831 0.125000 0.320312 1\n Hf Hf23 1 0.270831 0.125000 0.257812 1\n Hf Hf24 1 0.020831 0.625000 0.289062 1\n Hf Hf25 1 0.729169 0.875000 0.492188 1\n Hf Hf26 1 0.979169 0.375000 0.460938 1\n Hf Hf27 1 0.479169 0.375000 0.398438 1\n Hf Hf28 1 0.229169 0.875000 0.429688 1\n Hf Hf29 1 0.520831 0.625000 0.476562 1\n Hf Hf30 1 0.770831 0.125000 0.445312 1\n Hf Hf31 1 0.270831 0.125000 0.382812 1\n Hf Hf32 1 0.020831 0.625000 0.414062 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.54749100\n_cell_length_b 10.61879268\n_cell_length_c 25.61748600\n_cell_angle_alpha 98.67208467\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.85806621\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf32\n_cell_volume 1438.79334275\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.727002 0.876148 0.116636 1\n Hf Hf2 1 0.967015 0.376807 0.088830 1\n Hf Hf3 1 0.497715 0.373538 0.031349 1\n Hf Hf4 1 0.255051 0.869177 0.057279 1\n Hf Hf5 1 0.524072 0.624283 0.103209 1\n Hf Hf6 1 0.787319 0.120977 0.068841 1\n Hf Hf7 1 0.255574 0.141381 0.016290 1\n Hf Hf8 1 0.987859 0.625238 0.044703 1\n Hf Hf9 1 0.730141 0.875313 0.241808 1\n Hf Hf10 1 0.979983 0.374933 0.211290 1\n Hf Hf11 1 0.480373 0.371925 0.148954 1\n Hf Hf12 1 0.231829 0.876313 0.178533 1\n Hf Hf13 1 0.517360 0.625108 0.226201 1\n Hf Hf14 1 0.769560 0.123366 0.195075 1\n Hf Hf15 1 0.268149 0.122456 0.131030 1\n Hf Hf16 1 0.017581 0.626729 0.163804 1\n Hf Hf17 1 0.731851 0.877544 0.368970 1\n Hf Hf18 1 0.982419 0.373271 0.336196 1\n Hf Hf19 1 0.482640 0.374892 0.273800 1\n Hf Hf20 1 0.230440 0.876634 0.304925 1\n Hf Hf21 1 0.519627 0.628075 0.351046 1\n Hf Hf22 1 0.768170 0.123687 0.321467 1\n Hf Hf23 1 0.269859 0.124687 0.258192 1\n Hf Hf24 1 0.020017 0.625067 0.288710 1\n Hf Hf25 1 0.744426 0.858619 0.483710 1\n Hf Hf26 1 0.012141 0.374762 0.455298 1\n Hf Hf27 1 0.475928 0.375717 0.396792 1\n Hf Hf28 1 0.212681 0.879023 0.431159 1\n Hf Hf29 1 0.502285 0.626462 0.468651 1\n Hf Hf30 1 0.744949 0.130823 0.442721 1\n Hf Hf31 1 0.272998 0.123852 0.383364 1\n Hf Hf32 1 0.032985 0.623193 0.411170 1\n", "surface_energy": 1.899055128055483, "surface_energy_EV_PER_ANG2": 0.11852970362114668, "tasks": { "OUC": 346, "slab": 361 } }, { "area_fraction": 0.2423500557116495, "initial_structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20217397\n_cell_length_b 10.61886209\n_cell_length_c 22.18969612\n_cell_angle_alpha 105.14164493\n_cell_angle_beta 90.00000252\n_cell_angle_gamma 81.32800656\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf16\n_cell_volume 719.391238536\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.312500 0.375000 0.088552 1\n Hf Hf2 1 0.062500 0.875000 0.151052 1\n Hf Hf3 1 0.812500 0.375000 0.213552 1\n Hf Hf4 1 0.562500 0.875000 0.026052 1\n Hf Hf5 1 0.937500 0.125000 0.098948 1\n Hf Hf6 1 0.687500 0.625000 0.161448 1\n Hf Hf7 1 0.437500 0.125000 0.223948 1\n Hf Hf8 1 0.187500 0.625000 0.036448 1\n Hf Hf9 1 0.312500 0.375000 0.338552 1\n Hf Hf10 1 0.062500 0.875000 0.401052 1\n Hf Hf11 1 0.812500 0.375000 0.463552 1\n Hf Hf12 1 0.562500 0.875000 0.276052 1\n Hf Hf13 1 0.937500 0.125000 0.348948 1\n Hf Hf14 1 0.687500 0.625000 0.411448 1\n Hf Hf15 1 0.437500 0.125000 0.473948 1\n Hf Hf16 1 0.187500 0.625000 0.286448 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20217397\n_cell_length_b 10.61886209\n_cell_length_c 22.18969612\n_cell_angle_alpha 105.14164493\n_cell_angle_beta 90.00000252\n_cell_angle_gamma 81.32800656\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf16\n_cell_volume 719.391238536\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.312285 0.375429 0.090825 1\n Hf Hf2 1 0.061171 0.877657 0.150749 1\n Hf Hf3 1 0.811423 0.377153 0.211719 1\n Hf Hf4 1 0.565639 0.868722 0.032404 1\n Hf Hf5 1 0.937077 0.125847 0.103211 1\n Hf Hf6 1 0.686738 0.626524 0.159037 1\n Hf Hf7 1 0.435874 0.128253 0.225817 1\n Hf Hf8 1 0.184919 0.630161 0.040571 1\n Hf Hf9 1 0.313262 0.373476 0.340963 1\n Hf Hf10 1 0.062923 0.874153 0.396789 1\n Hf Hf11 1 0.815081 0.369839 0.459429 1\n Hf Hf12 1 0.564126 0.871747 0.274183 1\n Hf Hf13 1 0.938829 0.122343 0.349251 1\n Hf Hf14 1 0.687715 0.624571 0.409175 1\n Hf Hf15 1 0.434361 0.131278 0.467596 1\n Hf Hf16 1 0.188577 0.622846 0.288281 1\n", "surface_energy": 1.8426912682836953, "surface_energy_EV_PER_ANG2": 0.1150117480362898, "tasks": { "OUC": 335, "slab": 341 } }, { "area_fraction": 0.21247888685563432, "initial_structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20258031\n_cell_length_b 8.16295776\n_cell_length_c 30.03394262\n_cell_angle_alpha 94.84056532\n_cell_angle_beta 90.00000335\n_cell_angle_gamma 66.90038675\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf16\n_cell_volume 719.166577453\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.958354 0.041646 0.177088 1\n Hf Hf2 1 0.208354 0.291646 0.114588 1\n Hf Hf3 1 0.708354 0.791646 0.239588 1\n Hf Hf4 1 0.458354 0.541646 0.052088 1\n Hf Hf5 1 0.791646 0.708354 0.135412 1\n Hf Hf6 1 0.041646 0.958354 0.072912 1\n Hf Hf7 1 0.541646 0.458354 0.197912 1\n Hf Hf8 1 0.291646 0.208354 0.010412 1\n Hf Hf9 1 0.958354 0.041646 0.427088 1\n Hf Hf10 1 0.208354 0.291646 0.364588 1\n Hf Hf11 1 0.708354 0.791646 0.489588 1\n Hf Hf12 1 0.458354 0.541646 0.302088 1\n Hf Hf13 1 0.791646 0.708354 0.385412 1\n Hf Hf14 1 0.041646 0.958354 0.322912 1\n Hf Hf15 1 0.541646 0.458354 0.447912 1\n Hf Hf16 1 0.291646 0.208354 0.260412 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20258031\n_cell_length_b 8.16295776\n_cell_length_c 30.03394262\n_cell_angle_alpha 94.84056532\n_cell_angle_beta 90.00000335\n_cell_angle_gamma 66.90038675\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf16\n_cell_volume 719.166577453\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.959650 0.040350 0.177267 1\n Hf Hf2 1 0.215552 0.284448 0.115575 1\n Hf Hf3 1 0.708775 0.791225 0.239558 1\n Hf Hf4 1 0.469051 0.530949 0.053066 1\n Hf Hf5 1 0.792905 0.707095 0.134319 1\n Hf Hf6 1 0.035022 0.964978 0.074425 1\n Hf Hf7 1 0.543597 0.456403 0.198156 1\n Hf Hf8 1 0.293853 0.206147 0.016225 1\n Hf Hf9 1 0.964978 0.035022 0.425575 1\n Hf Hf10 1 0.207095 0.292905 0.365681 1\n Hf Hf11 1 0.706147 0.793853 0.483775 1\n Hf Hf12 1 0.456403 0.543597 0.301844 1\n Hf Hf13 1 0.784448 0.715552 0.384425 1\n Hf Hf14 1 0.040350 0.959650 0.322733 1\n Hf Hf15 1 0.530949 0.469051 0.446934 1\n Hf Hf16 1 0.291225 0.208775 0.260442 1\n", "surface_energy": 1.9377915378950707, "surface_energy_EV_PER_ANG2": 0.12094744026807326, "tasks": { "OUC": 330, "slab": 332 } }, { "area_fraction": 0.07627199040715077, "initial_structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.54194238\n_cell_length_b 5.99474103\n_cell_length_c 32.66785946\n_cell_angle_alpha 83.98925876\n_cell_angle_beta 90.00000334\n_cell_angle_gamma 89.99999679\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf24\n_cell_volume 1079.34154829\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.333366 0.833333 0.104167 1\n Hf Hf2 1 0.833366 0.666667 0.145833 1\n Hf Hf3 1 0.333366 0.166667 0.020833 1\n Hf Hf4 1 0.333366 0.500000 0.187500 1\n Hf Hf5 1 0.833366 0.000000 0.062500 1\n Hf Hf6 1 0.833366 0.333333 0.229167 1\n Hf Hf7 1 0.166634 0.333333 0.104167 1\n Hf Hf8 1 0.666634 0.166667 0.145833 1\n Hf Hf9 1 0.166634 0.666667 0.020833 1\n Hf Hf10 1 0.166634 0.000000 0.187500 1\n Hf Hf11 1 0.666634 0.500000 0.062500 1\n Hf Hf12 1 0.666634 0.833333 0.229167 1\n Hf Hf13 1 0.333366 0.833333 0.354167 1\n Hf Hf14 1 0.833366 0.666667 0.395833 1\n Hf Hf15 1 0.333366 0.166667 0.270833 1\n Hf Hf16 1 0.333366 0.500000 0.437500 1\n Hf Hf17 1 0.833366 0.000000 0.312500 1\n Hf Hf18 1 0.833366 0.333333 0.479167 1\n Hf Hf19 1 0.166634 0.333333 0.354167 1\n Hf Hf20 1 0.666634 0.166667 0.395833 1\n Hf Hf21 1 0.166634 0.666667 0.270833 1\n Hf Hf22 1 0.166634 0.000000 0.437500 1\n Hf Hf23 1 0.666634 0.500000 0.312500 1\n Hf Hf24 1 0.666634 0.833333 0.479167 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.54194238\n_cell_length_b 5.99474103\n_cell_length_c 32.66785946\n_cell_angle_alpha 83.98925876\n_cell_angle_beta 90.00000334\n_cell_angle_gamma 89.99999679\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf24\n_cell_volume 1079.34154829\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.335842 0.843701 0.103811 1\n Hf Hf2 1 0.828389 0.665008 0.145364 1\n Hf Hf3 1 0.329934 0.156294 0.026406 1\n Hf Hf4 1 0.334601 0.499924 0.188044 1\n Hf Hf5 1 0.847471 0.992217 0.062645 1\n Hf Hf6 1 0.832782 0.335194 0.228723 1\n Hf Hf7 1 0.164158 0.343701 0.103811 1\n Hf Hf8 1 0.671611 0.165008 0.145364 1\n Hf Hf9 1 0.170066 0.656294 0.026406 1\n Hf Hf10 1 0.165399 0.999924 0.188044 1\n Hf Hf11 1 0.652529 0.492217 0.062645 1\n Hf Hf12 1 0.667218 0.835194 0.228723 1\n Hf Hf13 1 0.328389 0.834992 0.354636 1\n Hf Hf14 1 0.835842 0.656299 0.396189 1\n Hf Hf15 1 0.332782 0.164806 0.271277 1\n Hf Hf16 1 0.347471 0.507783 0.437355 1\n Hf Hf17 1 0.834601 0.000076 0.311956 1\n Hf Hf18 1 0.829934 0.343706 0.473594 1\n Hf Hf19 1 0.171611 0.334992 0.354636 1\n Hf Hf20 1 0.664158 0.156299 0.396189 1\n Hf Hf21 1 0.167218 0.664806 0.271277 1\n Hf Hf22 1 0.152529 0.007783 0.437355 1\n Hf Hf23 1 0.665399 0.500076 0.311956 1\n Hf Hf24 1 0.670066 0.843706 0.473594 1\n", "surface_energy": 1.951582280576597, "surface_energy_EV_PER_ANG2": 0.12180819076373188, "tasks": { "OUC": 331, "slab": 339 } } ], "weighted_surface_energy": 1.86440858425606, "weighted_surface_energy_EV_PER_ANG2": 0.11636723634604043 }, { "e_above_hull": 0, "material_id": "mp-131", "polymorph": 0, "pretty_formula": "Zr", "shape_factor": 5.036970844303411, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.03526917563299017, "surfaces": [ { "area_fraction": 0.08156082381914505, "initial_structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18294000\n_cell_length_b 5.60699000\n_cell_length_c 25.90199100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr16\n_cell_volume 752.72980208\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.250000 0.333363 0.000000 1\n Zr Zr2 1 0.250000 0.833363 0.062500 1\n Zr Zr3 1 0.750000 0.666637 0.000000 1\n Zr Zr4 1 0.750000 0.166637 0.062500 1\n Zr Zr5 1 0.250000 0.333363 0.125000 1\n Zr Zr6 1 0.250000 0.833363 0.187500 1\n Zr Zr7 1 0.750000 0.666637 0.125000 1\n Zr Zr8 1 0.750000 0.166637 0.187500 1\n Zr Zr9 1 0.250000 0.333363 0.250000 1\n Zr Zr10 1 0.250000 0.833363 0.312500 1\n Zr Zr11 1 0.750000 0.666637 0.250000 1\n Zr Zr12 1 0.750000 0.166637 0.312500 1\n Zr Zr13 1 0.250000 0.333363 0.375000 1\n Zr Zr14 1 0.250000 0.833363 0.437500 1\n Zr Zr15 1 0.750000 0.666637 0.375000 1\n Zr Zr16 1 0.750000 0.166637 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18294000\n_cell_length_b 5.60699000\n_cell_length_c 25.90199100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr16\n_cell_volume 752.72980208\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.250000 0.313164 0.006067 1\n Zr Zr2 1 0.250000 0.838831 0.063356 1\n Zr Zr3 1 0.750000 0.686836 0.006067 1\n Zr Zr4 1 0.750000 0.161169 0.063356 1\n Zr Zr5 1 0.250000 0.330268 0.125368 1\n Zr Zr6 1 0.250000 0.832447 0.187533 1\n Zr Zr7 1 0.750000 0.669732 0.125368 1\n Zr Zr8 1 0.750000 0.167553 0.187533 1\n Zr Zr9 1 0.250000 0.332447 0.249967 1\n Zr Zr10 1 0.250000 0.830268 0.312132 1\n Zr Zr11 1 0.750000 0.667553 0.249967 1\n Zr Zr12 1 0.750000 0.169732 0.312132 1\n Zr Zr13 1 0.250000 0.338831 0.374144 1\n Zr Zr14 1 0.250000 0.813164 0.431433 1\n Zr Zr15 1 0.750000 0.661169 0.374144 1\n Zr Zr16 1 0.750000 0.186836 0.431433 1\n", "surface_energy": 1.6482381914940016, "surface_energy_EV_PER_ANG2": 0.10287494104232818, "tasks": { "OUC": 445, "slab": 611 } }, { "area_fraction": 0.03882940663543522, "initial_structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18459300\n_cell_length_b 8.56081969\n_cell_length_c 25.89953000\n_cell_angle_alpha 79.10062017\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr24\n_cell_volume 1128.79748978\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.250000 0.555565 0.027777 1\n Zr Zr2 1 0.250000 0.222231 0.111111 1\n Zr Zr3 1 0.250000 0.888898 0.069444 1\n Zr Zr4 1 0.750000 0.777769 0.013889 1\n Zr Zr5 1 0.750000 0.444435 0.097223 1\n Zr Zr6 1 0.750000 0.111102 0.055556 1\n Zr Zr7 1 0.250000 0.555565 0.152777 1\n Zr Zr8 1 0.250000 0.222231 0.236111 1\n Zr Zr9 1 0.250000 0.888898 0.194444 1\n Zr Zr10 1 0.750000 0.777769 0.138889 1\n Zr Zr11 1 0.750000 0.444435 0.222223 1\n Zr Zr12 1 0.750000 0.111102 0.180556 1\n Zr Zr13 1 0.250000 0.555565 0.277777 1\n Zr Zr14 1 0.250000 0.222231 0.361111 1\n Zr Zr15 1 0.250000 0.888898 0.319444 1\n Zr Zr16 1 0.750000 0.777769 0.263889 1\n Zr Zr17 1 0.750000 0.444435 0.347223 1\n Zr Zr18 1 0.750000 0.111102 0.305556 1\n Zr Zr19 1 0.250000 0.555565 0.402777 1\n Zr Zr20 1 0.250000 0.222231 0.486111 1\n Zr Zr21 1 0.250000 0.888898 0.444444 1\n Zr Zr22 1 0.750000 0.777769 0.388889 1\n Zr Zr23 1 0.750000 0.444435 0.472223 1\n Zr Zr24 1 0.750000 0.111102 0.430556 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18459300\n_cell_length_b 8.56081969\n_cell_length_c 25.89953000\n_cell_angle_alpha 79.10062017\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr24\n_cell_volume 1128.79748978\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.250000 0.541053 0.034657 1\n Zr Zr2 1 0.250000 0.226379 0.109792 1\n Zr Zr3 1 0.250000 0.882300 0.072550 1\n Zr Zr4 1 0.750000 0.779658 0.022757 1\n Zr Zr5 1 0.750000 0.442619 0.099094 1\n Zr Zr6 1 0.750000 0.103802 0.057091 1\n Zr Zr7 1 0.250000 0.553823 0.152887 1\n Zr Zr8 1 0.250000 0.221116 0.234646 1\n Zr Zr9 1 0.250000 0.887389 0.195921 1\n Zr Zr10 1 0.750000 0.782306 0.141437 1\n Zr Zr11 1 0.750000 0.444322 0.222780 1\n Zr Zr12 1 0.750000 0.112670 0.178291 1\n Zr Zr13 1 0.250000 0.555678 0.277220 1\n Zr Zr14 1 0.250000 0.217694 0.358563 1\n Zr Zr15 1 0.250000 0.887330 0.321709 1\n Zr Zr16 1 0.750000 0.778884 0.265354 1\n Zr Zr17 1 0.750000 0.446177 0.347113 1\n Zr Zr18 1 0.750000 0.112611 0.304079 1\n Zr Zr19 1 0.250000 0.557381 0.400906 1\n Zr Zr20 1 0.250000 0.220342 0.477243 1\n Zr Zr21 1 0.250000 0.896198 0.442909 1\n Zr Zr22 1 0.750000 0.773621 0.390208 1\n Zr Zr23 1 0.750000 0.458947 0.465343 1\n Zr Zr24 1 0.750000 0.117700 0.427450 1\n", "surface_energy": 1.6781092860780253, "surface_energy_EV_PER_ANG2": 0.10473934820754247, "tasks": { "OUC": 444, "slab": 625 } }, { "area_fraction": 0.015101734280082199, "initial_structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.56421827\n_cell_length_b 6.11143978\n_cell_length_c 31.42608284\n_cell_angle_alpha 87.27407760\n_cell_angle_beta 90.03325037\n_cell_angle_gamma 66.39498548\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr32\n_cell_volume 1505.15346502\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.645840 0.989580 0.369790 1\n Zr Zr2 1 0.645840 0.489580 0.119790 1\n Zr Zr3 1 0.270840 0.052080 0.401040 1\n Zr Zr4 1 0.270840 0.552080 0.151040 1\n Zr Zr5 1 0.020840 0.927080 0.338540 1\n Zr Zr6 1 0.020840 0.427080 0.088540 1\n Zr Zr7 1 0.895840 0.114580 0.432290 1\n Zr Zr8 1 0.895840 0.614580 0.182290 1\n Zr Zr9 1 0.520840 0.177080 0.463540 1\n Zr Zr10 1 0.520840 0.677080 0.213540 1\n Zr Zr11 1 0.145840 0.239580 0.494790 1\n Zr Zr12 1 0.145840 0.739580 0.244790 1\n Zr Zr13 1 0.770840 0.802080 0.276040 1\n Zr Zr14 1 0.770840 0.302080 0.026040 1\n Zr Zr15 1 0.395840 0.864580 0.307290 1\n Zr Zr16 1 0.395840 0.364580 0.057290 1\n Zr Zr17 1 0.729160 0.447920 0.348960 1\n Zr Zr18 1 0.729160 0.947920 0.098960 1\n Zr Zr19 1 0.354160 0.510420 0.380210 1\n Zr Zr20 1 0.354160 0.010420 0.130210 1\n Zr Zr21 1 0.104160 0.385420 0.317710 1\n Zr Zr22 1 0.104160 0.885420 0.067710 1\n Zr Zr23 1 0.979160 0.572920 0.411460 1\n Zr Zr24 1 0.979160 0.072920 0.161460 1\n Zr Zr25 1 0.604160 0.635420 0.442710 1\n Zr Zr26 1 0.604160 0.135420 0.192710 1\n Zr Zr27 1 0.229160 0.697920 0.473960 1\n Zr Zr28 1 0.229160 0.197920 0.223960 1\n Zr Zr29 1 0.854160 0.260420 0.255210 1\n Zr Zr30 1 0.854160 0.760420 0.005210 1\n Zr Zr31 1 0.479160 0.322920 0.286460 1\n Zr Zr32 1 0.479160 0.822920 0.036460 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.56421827\n_cell_length_b 6.11143978\n_cell_length_c 31.42608284\n_cell_angle_alpha 87.27407760\n_cell_angle_beta 90.03325037\n_cell_angle_gamma 66.39498548\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr32\n_cell_volume 1505.15346502\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.638828 0.992128 0.371318 1\n Zr Zr2 1 0.642285 0.486146 0.118303 1\n Zr Zr3 1 0.273924 0.050242 0.400811 1\n Zr Zr4 1 0.270173 0.552342 0.149813 1\n Zr Zr5 1 0.018540 0.926208 0.338048 1\n Zr Zr6 1 0.027735 0.417774 0.089035 1\n Zr Zr7 1 0.908607 0.114082 0.431472 1\n Zr Zr8 1 0.895602 0.614048 0.182534 1\n Zr Zr9 1 0.515690 0.166353 0.460677 1\n Zr Zr10 1 0.520219 0.674976 0.212831 1\n Zr Zr11 1 0.134991 0.258956 0.484954 1\n Zr Zr12 1 0.144063 0.739868 0.244567 1\n Zr Zr13 1 0.768825 0.802181 0.276716 1\n Zr Zr14 1 0.750240 0.311170 0.029799 1\n Zr Zr15 1 0.393622 0.866048 0.306063 1\n Zr Zr16 1 0.389446 0.389624 0.057970 1\n Zr Zr17 1 0.729827 0.447658 0.350187 1\n Zr Zr18 1 0.726076 0.949758 0.099189 1\n Zr Zr19 1 0.357715 0.513854 0.381697 1\n Zr Zr20 1 0.361172 0.007872 0.128682 1\n Zr Zr21 1 0.104398 0.385952 0.317466 1\n Zr Zr22 1 0.091393 0.885918 0.068528 1\n Zr Zr23 1 0.972265 0.582226 0.410965 1\n Zr Zr24 1 0.981460 0.073792 0.161952 1\n Zr Zr25 1 0.610554 0.610376 0.442030 1\n Zr Zr26 1 0.606378 0.133952 0.193937 1\n Zr Zr27 1 0.249760 0.688830 0.470201 1\n Zr Zr28 1 0.231175 0.197819 0.223284 1\n Zr Zr29 1 0.855937 0.260132 0.255433 1\n Zr Zr30 1 0.865009 0.741044 0.015046 1\n Zr Zr31 1 0.479781 0.325024 0.287169 1\n Zr Zr32 1 0.484310 0.833647 0.039323 1\n", "surface_energy": 1.703905071470539, "surface_energy_EV_PER_ANG2": 0.10634939456800811, "tasks": { "OUC": 449, "slab": 629 } }, { "area_fraction": 0.028050634502028847, "initial_structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23538783\n_cell_length_b 5.18560000\n_cell_length_c 25.88310125\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99999728\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr8\n_cell_volume 376.073139618\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.666667 0.750000 0.041667 1\n Zr Zr2 1 0.333333 0.250000 0.083333 1\n Zr Zr3 1 0.666667 0.750000 0.166667 1\n Zr Zr4 1 0.333333 0.250000 0.208333 1\n Zr Zr5 1 0.666667 0.750000 0.291667 1\n Zr Zr6 1 0.333333 0.250000 0.333333 1\n Zr Zr7 1 0.666667 0.750000 0.416667 1\n Zr Zr8 1 0.333333 0.250000 0.458333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23538783\n_cell_length_b 5.18560000\n_cell_length_c 25.88310125\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99999728\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr8\n_cell_volume 376.073139618\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.687326 0.750000 0.046832 1\n Zr Zr2 1 0.341854 0.250000 0.085463 1\n Zr Zr3 1 0.666653 0.750000 0.166663 1\n Zr Zr4 1 0.336011 0.250000 0.209002 1\n Zr Zr5 1 0.663989 0.750000 0.290998 1\n Zr Zr6 1 0.333347 0.250000 0.333337 1\n Zr Zr7 1 0.658146 0.750000 0.414537 1\n Zr Zr8 1 0.312674 0.250000 0.453168 1\n", "surface_energy": 1.659649419882623, "surface_energy_EV_PER_ANG2": 0.10358717393060744, "tasks": { "OUC": 439, "slab": 1292 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.11100921\n_cell_length_b 7.63540980\n_cell_length_c 24.97067818\n_cell_angle_alpha 93.34858944\n_cell_angle_beta 91.69976673\n_cell_angle_gamma 103.80843123\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr24\n_cell_volume 1128.38510044\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.302095 0.638910 0.086806 1\n Zr Zr2 1 0.052095 0.305577 0.003473 1\n Zr Zr3 1 0.677095 0.972243 0.045140 1\n Zr Zr4 1 0.197905 0.027757 0.079860 1\n Zr Zr5 1 0.822905 0.694423 0.121527 1\n Zr Zr6 1 0.572905 0.361090 0.038194 1\n Zr Zr7 1 0.177095 0.638910 0.211806 1\n Zr Zr8 1 0.927095 0.305577 0.128473 1\n Zr Zr9 1 0.552095 0.972243 0.170140 1\n Zr Zr10 1 0.072905 0.027757 0.204860 1\n Zr Zr11 1 0.697905 0.694423 0.246527 1\n Zr Zr12 1 0.447905 0.361090 0.163194 1\n Zr Zr13 1 0.052095 0.638910 0.336806 1\n Zr Zr14 1 0.802095 0.305577 0.253473 1\n Zr Zr15 1 0.427095 0.972243 0.295140 1\n Zr Zr16 1 0.947905 0.027757 0.329860 1\n Zr Zr17 1 0.572905 0.694423 0.371527 1\n Zr Zr18 1 0.322905 0.361090 0.288194 1\n Zr Zr19 1 0.927095 0.638910 0.461806 1\n Zr Zr20 1 0.677095 0.305577 0.378473 1\n Zr Zr21 1 0.302095 0.972243 0.420140 1\n Zr Zr22 1 0.822905 0.027757 0.454860 1\n Zr Zr23 1 0.447905 0.694423 0.496527 1\n Zr Zr24 1 0.197905 0.361090 0.413194 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.11100921\n_cell_length_b 7.63540980\n_cell_length_c 24.97067818\n_cell_angle_alpha 93.34858944\n_cell_angle_beta 91.69976673\n_cell_angle_gamma 103.80843123\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr24\n_cell_volume 1128.38510044\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.293546 0.638077 0.088327 1\n Zr Zr2 1 0.051365 0.292362 0.014509 1\n Zr Zr3 1 0.698527 0.981565 0.047495 1\n Zr Zr4 1 0.213371 0.037834 0.082791 1\n Zr Zr5 1 0.818362 0.692268 0.120944 1\n Zr Zr6 1 0.579959 0.375220 0.044305 1\n Zr Zr7 1 0.173120 0.639460 0.211226 1\n Zr Zr8 1 0.921570 0.302974 0.129752 1\n Zr Zr9 1 0.549804 0.970834 0.169703 1\n Zr Zr10 1 0.074508 0.031087 0.205319 1\n Zr Zr11 1 0.699098 0.696442 0.245846 1\n Zr Zr12 1 0.449627 0.368477 0.163425 1\n Zr Zr13 1 0.050373 0.631523 0.336575 1\n Zr Zr14 1 0.800902 0.303558 0.254154 1\n Zr Zr15 1 0.425492 0.968913 0.294681 1\n Zr Zr16 1 0.950196 0.029166 0.330297 1\n Zr Zr17 1 0.578430 0.697026 0.370248 1\n Zr Zr18 1 0.326880 0.360540 0.288774 1\n Zr Zr19 1 0.920041 0.624780 0.455695 1\n Zr Zr20 1 0.681638 0.307732 0.379056 1\n Zr Zr21 1 0.286629 0.962166 0.417209 1\n Zr Zr22 1 0.801473 0.018435 0.452505 1\n Zr Zr23 1 0.448635 0.707638 0.485491 1\n Zr Zr24 1 0.206454 0.361923 0.411673 1\n", "surface_energy": 1.7652669868962287, "surface_energy_EV_PER_ANG2": 0.11017930426445816, "tasks": { "OUC": 448, "slab": 624 } }, { "area_fraction": 0.13372779441315955, "initial_structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23538560\n_cell_length_b 3.23538560\n_cell_length_c 20.74245900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999173\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr4\n_cell_volume 188.036865665\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.333333 0.666667 0.187500 1\n Zr Zr2 1 0.666667 0.333333 0.062500 1\n Zr Zr3 1 0.333333 0.666667 0.437500 1\n Zr Zr4 1 0.666667 0.333333 0.312500 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23538560\n_cell_length_b 3.23538560\n_cell_length_c 20.74245900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999173\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr4\n_cell_volume 188.036865665\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.333333 0.666667 0.185097 1\n Zr Zr2 1 0.666667 0.333333 0.067741 1\n Zr Zr3 1 0.333333 0.666667 0.432259 1\n Zr Zr4 1 0.666667 0.333333 0.314903 1\n", "surface_energy": 1.6101512781298577, "surface_energy_EV_PER_ANG2": 0.10049774277872707, "tasks": { "OUC": 438, "slab": 610 } }, { "area_fraction": 0.5096043765003464, "initial_structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23984605\n_cell_length_b 6.10720769\n_cell_length_c 33.65839911\n_cell_angle_alpha 117.34010924\n_cell_angle_beta 89.99999944\n_cell_angle_gamma 74.61832299\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr12\n_cell_volume 564.596728127\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.125000 0.750000 0.090273 1\n Zr Zr2 1 0.625000 0.750000 0.006940 1\n Zr Zr3 1 0.875000 0.250000 0.076393 1\n Zr Zr4 1 0.375000 0.250000 0.159727 1\n Zr Zr5 1 0.125000 0.750000 0.256940 1\n Zr Zr6 1 0.625000 0.750000 0.173607 1\n Zr Zr7 1 0.875000 0.250000 0.243060 1\n Zr Zr8 1 0.375000 0.250000 0.326393 1\n Zr Zr9 1 0.125000 0.750000 0.423607 1\n Zr Zr10 1 0.625000 0.750000 0.340273 1\n Zr Zr11 1 0.875000 0.250000 0.409727 1\n Zr Zr12 1 0.375000 0.250000 0.493060 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23984605\n_cell_length_b 6.10720769\n_cell_length_c 33.65839911\n_cell_angle_alpha 117.34010924\n_cell_angle_beta 89.99999944\n_cell_angle_gamma 74.61832299\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr12\n_cell_volume 564.596728127\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.125504 0.748993 0.116881 1\n Zr Zr2 1 0.627101 0.745798 0.038736 1\n Zr Zr3 1 0.880485 0.239029 0.050852 1\n Zr Zr4 1 0.374938 0.250123 0.129901 1\n Zr Zr5 1 0.124767 0.750467 0.285167 1\n Zr Zr6 1 0.624674 0.750652 0.202311 1\n Zr Zr7 1 0.875233 0.249533 0.214833 1\n Zr Zr8 1 0.375326 0.249348 0.297689 1\n Zr Zr9 1 0.119515 0.760971 0.449148 1\n Zr Zr10 1 0.625062 0.749877 0.370099 1\n Zr Zr11 1 0.874496 0.251007 0.383119 1\n Zr Zr12 1 0.372899 0.254202 0.461264 1\n", "surface_energy": 1.5712986157222384, "surface_energy_EV_PER_ANG2": 0.09807275021688237, "tasks": { "OUC": 440, "slab": 619 } }, { "area_fraction": 0.005328800125540402, "initial_structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.60978300\n_cell_length_b 6.10864640\n_cell_length_c 25.91207400\n_cell_angle_alpha 105.37389526\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.66659808\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr16\n_cell_volume 752.871570382\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.791659 0.750000 0.109375 1\n Zr Zr2 1 0.291659 0.750000 0.046875 1\n Zr Zr3 1 0.708341 0.250000 0.078125 1\n Zr Zr4 1 0.208341 0.250000 0.015625 1\n Zr Zr5 1 0.791659 0.750000 0.234375 1\n Zr Zr6 1 0.291659 0.750000 0.171875 1\n Zr Zr7 1 0.708341 0.250000 0.203125 1\n Zr Zr8 1 0.208341 0.250000 0.140625 1\n Zr Zr9 1 0.791659 0.750000 0.359375 1\n Zr Zr10 1 0.291659 0.750000 0.296875 1\n Zr Zr11 1 0.708341 0.250000 0.328125 1\n Zr Zr12 1 0.208341 0.250000 0.265625 1\n Zr Zr13 1 0.791659 0.750000 0.484375 1\n Zr Zr14 1 0.291659 0.750000 0.421875 1\n Zr Zr15 1 0.708341 0.250000 0.453125 1\n Zr Zr16 1 0.208341 0.250000 0.390625 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.60978300\n_cell_length_b 6.10864640\n_cell_length_c 25.91207400\n_cell_angle_alpha 105.37389526\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.66659808\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr16\n_cell_volume 752.871570382\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.782707 0.758647 0.110930 1\n Zr Zr2 1 0.323084 0.734208 0.050936 1\n Zr Zr3 1 0.723221 0.242625 0.077355 1\n Zr Zr4 1 0.175764 0.282794 0.025689 1\n Zr Zr5 1 0.793459 0.751311 0.235171 1\n Zr Zr6 1 0.299178 0.744240 0.170433 1\n Zr Zr7 1 0.705755 0.249121 0.203687 1\n Zr Zr8 1 0.199428 0.248500 0.139576 1\n Zr Zr9 1 0.800572 0.751500 0.360424 1\n Zr Zr10 1 0.294245 0.750879 0.296313 1\n Zr Zr11 1 0.700822 0.255760 0.329567 1\n Zr Zr12 1 0.206541 0.248689 0.264829 1\n Zr Zr13 1 0.824236 0.717206 0.474311 1\n Zr Zr14 1 0.276779 0.757375 0.422645 1\n Zr Zr15 1 0.676916 0.265792 0.449064 1\n Zr Zr16 1 0.217293 0.241353 0.389070 1\n", "surface_energy": 1.7166202309466847, "surface_energy_EV_PER_ANG2": 0.10714301243719886, "tasks": { "OUC": 446, "slab": 659 } }, { "area_fraction": 0.020665943177291556, "initial_structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.60754700\n_cell_length_b 10.85947777\n_cell_length_c 25.88315900\n_cell_angle_alpha 98.56703637\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.03749857\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr32\n_cell_volume 1504.5053624\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.729123 0.875000 0.117188 1\n Zr Zr2 1 0.979123 0.375000 0.085937 1\n Zr Zr3 1 0.479123 0.375000 0.023437 1\n Zr Zr4 1 0.229123 0.875000 0.054688 1\n Zr Zr5 1 0.520877 0.625000 0.101562 1\n Zr Zr6 1 0.770877 0.125000 0.070313 1\n Zr Zr7 1 0.270877 0.125000 0.007813 1\n Zr Zr8 1 0.020877 0.625000 0.039063 1\n Zr Zr9 1 0.729123 0.875000 0.242188 1\n Zr Zr10 1 0.979123 0.375000 0.210938 1\n Zr Zr11 1 0.479123 0.375000 0.148438 1\n Zr Zr12 1 0.229123 0.875000 0.179688 1\n Zr Zr13 1 0.520877 0.625000 0.226562 1\n Zr Zr14 1 0.770877 0.125000 0.195312 1\n Zr Zr15 1 0.270877 0.125000 0.132812 1\n Zr Zr16 1 0.020877 0.625000 0.164062 1\n Zr Zr17 1 0.729123 0.875000 0.367188 1\n Zr Zr18 1 0.979123 0.375000 0.335938 1\n Zr Zr19 1 0.479123 0.375000 0.273438 1\n Zr Zr20 1 0.229123 0.875000 0.304688 1\n Zr Zr21 1 0.520877 0.625000 0.351562 1\n Zr Zr22 1 0.770877 0.125000 0.320312 1\n Zr Zr23 1 0.270877 0.125000 0.257812 1\n Zr Zr24 1 0.020877 0.625000 0.289062 1\n Zr Zr25 1 0.729123 0.875000 0.492188 1\n Zr Zr26 1 0.979123 0.375000 0.460938 1\n Zr Zr27 1 0.479123 0.375000 0.398438 1\n Zr Zr28 1 0.229123 0.875000 0.429688 1\n Zr Zr29 1 0.520877 0.625000 0.476562 1\n Zr Zr30 1 0.770877 0.125000 0.445312 1\n Zr Zr31 1 0.270877 0.125000 0.382812 1\n Zr Zr32 1 0.020877 0.625000 0.414062 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.60754700\n_cell_length_b 10.85947777\n_cell_length_c 25.88315900\n_cell_angle_alpha 98.56703637\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.03749857\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr32\n_cell_volume 1504.5053624\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.732361 0.875450 0.115670 1\n Zr Zr2 1 0.965994 0.378105 0.089114 1\n Zr Zr3 1 0.494923 0.371886 0.031469 1\n Zr Zr4 1 0.260940 0.870545 0.056778 1\n Zr Zr5 1 0.518655 0.624362 0.102884 1\n Zr Zr6 1 0.793342 0.121119 0.069889 1\n Zr Zr7 1 0.259468 0.142347 0.017956 1\n Zr Zr8 1 0.982545 0.624927 0.043937 1\n Zr Zr9 1 0.730781 0.874653 0.240961 1\n Zr Zr10 1 0.980835 0.374789 0.212017 1\n Zr Zr11 1 0.482200 0.370731 0.149508 1\n Zr Zr12 1 0.234497 0.876397 0.177868 1\n Zr Zr13 1 0.516345 0.624561 0.225776 1\n Zr Zr14 1 0.771219 0.122798 0.196214 1\n Zr Zr15 1 0.271631 0.122455 0.132623 1\n Zr Zr16 1 0.014392 0.626285 0.163464 1\n Zr Zr17 1 0.728369 0.877545 0.367377 1\n Zr Zr18 1 0.985608 0.373715 0.336536 1\n Zr Zr19 1 0.483655 0.375439 0.274224 1\n Zr Zr20 1 0.228781 0.877202 0.303786 1\n Zr Zr21 1 0.517800 0.629269 0.350492 1\n Zr Zr22 1 0.765503 0.123603 0.322132 1\n Zr Zr23 1 0.269219 0.125347 0.259039 1\n Zr Zr24 1 0.019165 0.625211 0.287983 1\n Zr Zr25 1 0.740532 0.857653 0.482045 1\n Zr Zr26 1 0.017455 0.375073 0.456064 1\n Zr Zr27 1 0.481345 0.375638 0.397116 1\n Zr Zr28 1 0.206658 0.878881 0.430112 1\n Zr Zr29 1 0.505077 0.628114 0.468530 1\n Zr Zr30 1 0.739060 0.129455 0.443222 1\n Zr Zr31 1 0.267639 0.124550 0.384330 1\n Zr Zr32 1 0.034006 0.621895 0.410885 1\n", "surface_energy": 1.6904642379346708, "surface_energy_EV_PER_ANG2": 0.10551048368443681, "tasks": { "OUC": 452, "slab": 628 } }, { "area_fraction": 0.05993931330987306, "initial_structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23562076\n_cell_length_b 10.85830369\n_cell_length_c 22.43170765\n_cell_angle_alpha 104.96519636\n_cell_angle_beta 90.00001128\n_cell_angle_gamma 81.43142844\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr16\n_cell_volume 752.261889052\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.312500 0.375000 0.088534 1\n Zr Zr2 1 0.062500 0.875000 0.151034 1\n Zr Zr3 1 0.812500 0.375000 0.213534 1\n Zr Zr4 1 0.562500 0.875000 0.026034 1\n Zr Zr5 1 0.937500 0.125000 0.098966 1\n Zr Zr6 1 0.687500 0.625000 0.161466 1\n Zr Zr7 1 0.437500 0.125000 0.223966 1\n Zr Zr8 1 0.187500 0.625000 0.036466 1\n Zr Zr9 1 0.312500 0.375000 0.338534 1\n Zr Zr10 1 0.062500 0.875000 0.401034 1\n Zr Zr11 1 0.812500 0.375000 0.463534 1\n Zr Zr12 1 0.562500 0.875000 0.276034 1\n Zr Zr13 1 0.937500 0.125000 0.348966 1\n Zr Zr14 1 0.687500 0.625000 0.411466 1\n Zr Zr15 1 0.437500 0.125000 0.473966 1\n Zr Zr16 1 0.187500 0.625000 0.286466 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23562076\n_cell_length_b 10.85830369\n_cell_length_c 22.43170765\n_cell_angle_alpha 104.96519636\n_cell_angle_beta 90.00001128\n_cell_angle_gamma 81.43142844\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr16\n_cell_volume 752.261889052\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.314611 0.370777 0.090953 1\n Zr Zr2 1 0.062086 0.875828 0.151966 1\n Zr Zr3 1 0.811765 0.376471 0.211620 1\n Zr Zr4 1 0.569658 0.860685 0.033041 1\n Zr Zr5 1 0.940127 0.119747 0.103483 1\n Zr Zr6 1 0.688139 0.623722 0.158273 1\n Zr Zr7 1 0.435275 0.129449 0.225983 1\n Zr Zr8 1 0.187964 0.624071 0.040876 1\n Zr Zr9 1 0.311861 0.376278 0.341727 1\n Zr Zr10 1 0.059873 0.880253 0.396517 1\n Zr Zr11 1 0.812036 0.375929 0.459124 1\n Zr Zr12 1 0.564725 0.870551 0.274017 1\n Zr Zr13 1 0.937914 0.124172 0.348034 1\n Zr Zr14 1 0.685389 0.629223 0.409047 1\n Zr Zr15 1 0.430342 0.139315 0.466959 1\n Zr Zr16 1 0.188235 0.623529 0.288380 1\n", "surface_energy": 1.6355949567995431, "surface_energy_EV_PER_ANG2": 0.10208581236512057, "tasks": { "OUC": 443, "slab": 623 } }, { "area_fraction": 0.06019098911374671, "initial_structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23450792\n_cell_length_b 8.29388065\n_cell_length_c 30.54869644\n_cell_angle_alpha 94.13345636\n_cell_angle_beta 90.00000232\n_cell_angle_gamma 67.04629722\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr16\n_cell_volume 752.313597397\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.958321 0.041679 0.177080 1\n Zr Zr2 1 0.208321 0.291679 0.114580 1\n Zr Zr3 1 0.708321 0.791679 0.239580 1\n Zr Zr4 1 0.458321 0.541679 0.052080 1\n Zr Zr5 1 0.791679 0.708321 0.135420 1\n Zr Zr6 1 0.041679 0.958321 0.072920 1\n Zr Zr7 1 0.541679 0.458321 0.197920 1\n Zr Zr8 1 0.291679 0.208321 0.010420 1\n Zr Zr9 1 0.958321 0.041679 0.427080 1\n Zr Zr10 1 0.208321 0.291679 0.364580 1\n Zr Zr11 1 0.708321 0.791679 0.489580 1\n Zr Zr12 1 0.458321 0.541679 0.302080 1\n Zr Zr13 1 0.791679 0.708321 0.385420 1\n Zr Zr14 1 0.041679 0.958321 0.322920 1\n Zr Zr15 1 0.541679 0.458321 0.447920 1\n Zr Zr16 1 0.291679 0.208321 0.260420 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23450792\n_cell_length_b 8.29388065\n_cell_length_c 30.54869644\n_cell_angle_alpha 94.13345636\n_cell_angle_beta 90.00000232\n_cell_angle_gamma 67.04629722\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr16\n_cell_volume 752.313597397\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.956622 0.043378 0.177238 1\n Zr Zr2 1 0.209122 0.290878 0.116092 1\n Zr Zr3 1 0.706120 0.793880 0.239260 1\n Zr Zr4 1 0.469326 0.530674 0.052068 1\n Zr Zr5 1 0.792902 0.707098 0.133478 1\n Zr Zr6 1 0.033500 0.966500 0.074363 1\n Zr Zr7 1 0.542991 0.457009 0.198637 1\n Zr Zr8 1 0.292512 0.207488 0.015994 1\n Zr Zr9 1 0.966500 0.033500 0.425637 1\n Zr Zr10 1 0.207098 0.292902 0.366522 1\n Zr Zr11 1 0.707488 0.792512 0.484006 1\n Zr Zr12 1 0.457009 0.542991 0.301363 1\n Zr Zr13 1 0.790878 0.709122 0.383908 1\n Zr Zr14 1 0.043378 0.956622 0.322762 1\n Zr Zr15 1 0.530674 0.469326 0.447932 1\n Zr Zr16 1 0.293880 0.206120 0.260740 1\n", "surface_energy": 1.7573759002657794, "surface_energy_EV_PER_ANG2": 0.10968678135359686, "tasks": { "OUC": 442, "slab": 613 } }, { "area_fraction": 0.047000184123351066, "initial_structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.61076163\n_cell_length_b 6.10782148\n_cell_length_c 33.15952219\n_cell_angle_alpha 83.26376294\n_cell_angle_beta 89.99999776\n_cell_angle_gamma 90.00000576\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr24\n_cell_volume 1128.51656712\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.333255 0.833333 0.104167 1\n Zr Zr2 1 0.833255 0.666667 0.145833 1\n Zr Zr3 1 0.333255 0.166667 0.020833 1\n Zr Zr4 1 0.333255 0.500000 0.187500 1\n Zr Zr5 1 0.833255 0.000000 0.062500 1\n Zr Zr6 1 0.833255 0.333333 0.229167 1\n Zr Zr7 1 0.166745 0.333333 0.104167 1\n Zr Zr8 1 0.666745 0.166667 0.145833 1\n Zr Zr9 1 0.166745 0.666667 0.020833 1\n Zr Zr10 1 0.166745 0.000000 0.187500 1\n Zr Zr11 1 0.666745 0.500000 0.062500 1\n Zr Zr12 1 0.666745 0.833333 0.229167 1\n Zr Zr13 1 0.333255 0.833333 0.354167 1\n Zr Zr14 1 0.833255 0.666667 0.395833 1\n Zr Zr15 1 0.333255 0.166667 0.270833 1\n Zr Zr16 1 0.333255 0.500000 0.437500 1\n Zr Zr17 1 0.833255 0.000000 0.312500 1\n Zr Zr18 1 0.833255 0.333333 0.479167 1\n Zr Zr19 1 0.166745 0.333333 0.354167 1\n Zr Zr20 1 0.666745 0.166667 0.395833 1\n Zr Zr21 1 0.166745 0.666667 0.270833 1\n Zr Zr22 1 0.166745 0.000000 0.437500 1\n Zr Zr23 1 0.666745 0.500000 0.312500 1\n Zr Zr24 1 0.666745 0.833333 0.479167 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.61076163\n_cell_length_b 6.10782148\n_cell_length_c 33.15952219\n_cell_angle_alpha 83.26376294\n_cell_angle_beta 89.99999776\n_cell_angle_gamma 90.00000576\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr24\n_cell_volume 1128.51656712\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.340960 0.835714 0.104646 1\n Zr Zr2 1 0.831770 0.663516 0.145116 1\n Zr Zr3 1 0.332679 0.145883 0.027484 1\n Zr Zr4 1 0.334717 0.499906 0.188621 1\n Zr Zr5 1 0.852065 0.988084 0.062117 1\n Zr Zr6 1 0.834061 0.333844 0.228600 1\n Zr Zr7 1 0.159040 0.335714 0.104646 1\n Zr Zr8 1 0.668230 0.163516 0.145116 1\n Zr Zr9 1 0.167321 0.645883 0.027484 1\n Zr Zr10 1 0.165283 0.999906 0.188621 1\n Zr Zr11 1 0.647935 0.488084 0.062117 1\n Zr Zr12 1 0.665939 0.833844 0.228600 1\n Zr Zr13 1 0.331770 0.836484 0.354884 1\n Zr Zr14 1 0.840960 0.664286 0.395354 1\n Zr Zr15 1 0.334061 0.166156 0.271400 1\n Zr Zr16 1 0.352065 0.511916 0.437883 1\n Zr Zr17 1 0.834717 0.000094 0.311379 1\n Zr Zr18 1 0.832679 0.354117 0.472516 1\n Zr Zr19 1 0.168230 0.336484 0.354884 1\n Zr Zr20 1 0.659040 0.164286 0.395354 1\n Zr Zr21 1 0.165939 0.666156 0.271400 1\n Zr Zr22 1 0.147935 0.011916 0.437883 1\n Zr Zr23 1 0.665283 0.500094 0.311379 1\n Zr Zr24 1 0.667321 0.854117 0.472516 1\n", "surface_energy": 1.7113633780097275, "surface_energy_EV_PER_ANG2": 0.1068149054689533, "tasks": { "OUC": 441, "slab": 1298 } } ], "weighted_surface_energy": 1.6162720140598477, "weighted_surface_energy_EV_PER_ANG2": 0.10087976908486589 }, { "e_above_hull": 0, "material_id": "mp-26", "polymorph": 0, "pretty_formula": "La", "shape_factor": 5.124680281620467, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.03200122992305637, "surfaces": [ { "area_fraction": 0.020840592706612638, "initial_structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.06403000\n_cell_length_b 6.52573500\n_cell_length_c 22.58452800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La24\n_cell_volume 1778.00452063\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.000000 0.500000 0.083333 1\n La La2 1 0.000000 0.000000 0.000000 1\n La La3 1 0.500000 0.500000 0.083333 1\n La La4 1 0.500000 0.000000 0.000000 1\n La La5 1 0.250000 0.666675 0.000000 1\n La La6 1 0.250000 0.166675 0.083333 1\n La La7 1 0.750000 0.333325 0.000000 1\n La La8 1 0.750000 0.833325 0.083333 1\n La La9 1 0.000000 0.500000 0.250000 1\n La La10 1 0.000000 0.000000 0.166667 1\n La La11 1 0.500000 0.500000 0.250000 1\n La La12 1 0.500000 0.000000 0.166667 1\n La La13 1 0.250000 0.666675 0.166667 1\n La La14 1 0.250000 0.166675 0.250000 1\n La La15 1 0.750000 0.333325 0.166667 1\n La La16 1 0.750000 0.833325 0.250000 1\n La La17 1 0.000000 0.500000 0.416667 1\n La La18 1 0.000000 0.000000 0.333333 1\n La La19 1 0.500000 0.500000 0.416667 1\n La La20 1 0.500000 0.000000 0.333333 1\n La La21 1 0.250000 0.666675 0.333333 1\n La La22 1 0.250000 0.166675 0.416667 1\n La La23 1 0.750000 0.333325 0.333333 1\n La La24 1 0.750000 0.833325 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.06403000\n_cell_length_b 6.52573500\n_cell_length_c 22.58452800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La24\n_cell_volume 1778.00452063\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.000000 0.500000 0.085369 1\n La La2 1 0.000000 0.000000 0.006399 1\n La La3 1 0.500000 0.500000 0.085369 1\n La La4 1 0.500000 0.000000 0.006399 1\n La La5 1 0.250000 0.621509 0.999766 1\n La La6 1 0.250000 0.160131 0.087475 1\n La La7 1 0.750000 0.378491 0.999766 1\n La La8 1 0.750000 0.839869 0.087475 1\n La La9 1 0.000000 0.500000 0.248686 1\n La La10 1 0.000000 0.000000 0.167981 1\n La La11 1 0.500000 0.500000 0.248686 1\n La La12 1 0.500000 0.000000 0.167981 1\n La La13 1 0.250000 0.652972 0.161602 1\n La La14 1 0.250000 0.152972 0.255065 1\n La La15 1 0.750000 0.347028 0.161602 1\n La La16 1 0.750000 0.847028 0.255065 1\n La La17 1 0.000000 0.500000 0.410268 1\n La La18 1 0.000000 0.000000 0.331297 1\n La La19 1 0.500000 0.500000 0.410268 1\n La La20 1 0.500000 0.000000 0.331297 1\n La La21 1 0.250000 0.660131 0.329191 1\n La La22 1 0.250000 0.121509 0.416901 1\n La La23 1 0.750000 0.339869 0.329191 1\n La La24 1 0.750000 0.878491 0.416901 1\n", "surface_energy": 0.7945514472240881, "surface_energy_EV_PER_ANG2": 0.04959200297026491, "tasks": { "OUC": 220, "slab": 394 } }, { "area_fraction": 0.06653461124218088, "initial_structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.06822600\n_cell_length_b 9.95947582\n_cell_length_c 22.57567800\n_cell_angle_alpha 79.11162609\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La36\n_cell_volume 2664.59314846\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.000000 0.666667 0.083333 1\n La La2 1 0.000000 0.333333 0.027778 1\n La La3 1 0.000000 0.000000 0.138889 1\n La La4 1 0.500000 0.666667 0.083333 1\n La La5 1 0.500000 0.333333 0.027778 1\n La La6 1 0.500000 0.000000 0.138889 1\n La La7 1 0.250000 0.777777 0.157407 1\n La La8 1 0.250000 0.444443 0.101852 1\n La La9 1 0.250000 0.111110 0.046296 1\n La La10 1 0.750000 0.555557 0.009259 1\n La La11 1 0.750000 0.222223 0.120370 1\n La La12 1 0.750000 0.888890 0.064815 1\n La La13 1 0.000000 0.666667 0.250000 1\n La La14 1 0.000000 0.333333 0.194444 1\n La La15 1 0.000000 0.000000 0.305556 1\n La La16 1 0.500000 0.666667 0.250000 1\n La La17 1 0.500000 0.333333 0.194444 1\n La La18 1 0.500000 0.000000 0.305556 1\n La La19 1 0.250000 0.777777 0.324074 1\n La La20 1 0.250000 0.444443 0.268519 1\n La La21 1 0.250000 0.111110 0.212963 1\n La La22 1 0.750000 0.555557 0.175926 1\n La La23 1 0.750000 0.222223 0.287037 1\n La La24 1 0.750000 0.888890 0.231482 1\n La La25 1 0.000000 0.666667 0.416667 1\n La La26 1 0.000000 0.333333 0.361111 1\n La La27 1 0.000000 0.000000 0.472222 1\n La La28 1 0.500000 0.666667 0.416667 1\n La La29 1 0.500000 0.333333 0.361111 1\n La La30 1 0.500000 0.000000 0.472222 1\n La La31 1 0.250000 0.777777 0.490741 1\n La La32 1 0.250000 0.444443 0.435185 1\n La La33 1 0.250000 0.111110 0.379630 1\n La La34 1 0.750000 0.555557 0.342593 1\n La La35 1 0.750000 0.222223 0.453704 1\n La La36 1 0.750000 0.888890 0.398148 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.06822600\n_cell_length_b 9.95947582\n_cell_length_c 22.57567800\n_cell_angle_alpha 79.11162609\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La36\n_cell_volume 2664.59314846\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.007675 0.669026 0.081840 1\n La La2 1 0.986138 0.316527 0.036840 1\n La La3 1 0.999391 0.997006 0.144630 1\n La La4 1 0.492325 0.669026 0.081840 1\n La La5 1 0.513862 0.316527 0.036840 1\n La La6 1 0.500609 0.997006 0.144630 1\n La La7 1 0.250000 0.775534 0.162070 1\n La La8 1 0.250000 0.430042 0.098564 1\n La La9 1 0.250000 0.076748 0.051001 1\n La La10 1 0.750000 0.553992 0.021067 1\n La La11 1 0.750000 0.209718 0.127837 1\n La La12 1 0.750000 0.895707 0.064387 1\n La La13 1 0.000000 0.666667 0.250000 1\n La La14 1 0.998822 0.337662 0.191792 1\n La La15 1 0.001178 0.995671 0.308208 1\n La La16 1 0.500000 0.666667 0.250000 1\n La La17 1 0.501178 0.337662 0.191792 1\n La La18 1 0.498822 0.995671 0.308208 1\n La La19 1 0.250000 0.764978 0.328306 1\n La La20 1 0.250000 0.439662 0.265098 1\n La La21 1 0.250000 0.102746 0.209676 1\n La La22 1 0.750000 0.568356 0.171694 1\n La La23 1 0.750000 0.230587 0.290324 1\n La La24 1 0.750000 0.893671 0.234903 1\n La La25 1 0.992325 0.664308 0.418160 1\n La La26 1 0.000609 0.336327 0.355370 1\n La La27 1 0.013862 0.016806 0.463160 1\n La La28 1 0.507675 0.664308 0.418160 1\n La La29 1 0.499391 0.336327 0.355370 1\n La La30 1 0.486138 0.016806 0.463160 1\n La La31 1 0.250000 0.779342 0.478933 1\n La La32 1 0.250000 0.437626 0.435613 1\n La La33 1 0.250000 0.123615 0.372163 1\n La La34 1 0.750000 0.557800 0.337930 1\n La La35 1 0.750000 0.256585 0.448999 1\n La La36 1 0.750000 0.903291 0.401436 1\n", "surface_energy": 0.7858200692025112, "surface_energy_EV_PER_ANG2": 0.04904703319355211, "tasks": { "OUC": 221, "slab": 1727 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75721830\n_cell_length_b 24.45659195\n_cell_length_c 26.07419986\n_cell_angle_alpha 97.65846562\n_cell_angle_beta 89.99998264\n_cell_angle_gamma 85.59454347\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La32\n_cell_volume 2367.41144675\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.000000 0.000000 0.000000 1\n La La2 1 0.750000 0.500000 0.062500 1\n La La3 1 0.500000 0.000000 0.125000 1\n La La4 1 0.250000 0.500000 0.187500 1\n La La5 1 0.875000 0.250000 0.031250 1\n La La6 1 0.625000 0.750000 0.093750 1\n La La7 1 0.375000 0.250000 0.156250 1\n La La8 1 0.125000 0.750000 0.218750 1\n La La9 1 0.812500 0.375000 0.130200 1\n La La10 1 0.562500 0.875000 0.192700 1\n La La11 1 0.312500 0.375000 0.005200 1\n La La12 1 0.062500 0.875000 0.067700 1\n La La13 1 0.437500 0.125000 0.057300 1\n La La14 1 0.187500 0.625000 0.119800 1\n La La15 1 0.937500 0.125000 0.182300 1\n La La16 1 0.687500 0.625000 0.244800 1\n La La17 1 0.000000 0.000000 0.250000 1\n La La18 1 0.750000 0.500000 0.312500 1\n La La19 1 0.500000 0.000000 0.375000 1\n La La20 1 0.250000 0.500000 0.437500 1\n La La21 1 0.875000 0.250000 0.281250 1\n La La22 1 0.625000 0.750000 0.343750 1\n La La23 1 0.375000 0.250000 0.406250 1\n La La24 1 0.125000 0.750000 0.468750 1\n La La25 1 0.812500 0.375000 0.380200 1\n La La26 1 0.562500 0.875000 0.442700 1\n La La27 1 0.312500 0.375000 0.255200 1\n La La28 1 0.062500 0.875000 0.317700 1\n La La29 1 0.437500 0.125000 0.307300 1\n La La30 1 0.187500 0.625000 0.369800 1\n La La31 1 0.937500 0.125000 0.432300 1\n La La32 1 0.687500 0.625000 0.494800 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75721830\n_cell_length_b 24.45659195\n_cell_length_c 26.07419986\n_cell_angle_alpha 97.65846562\n_cell_angle_beta 89.99998264\n_cell_angle_gamma 85.59454347\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La32\n_cell_volume 2367.41144675\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.996781 0.006438 0.012833 1\n La La2 1 0.750139 0.499722 0.067196 1\n La La3 1 0.500906 0.998187 0.127180 1\n La La4 1 0.250968 0.498063 0.185118 1\n La La5 1 0.873938 0.252124 0.036745 1\n La La6 1 0.625327 0.749347 0.096748 1\n La La7 1 0.373985 0.252030 0.154819 1\n La La8 1 0.125258 0.749483 0.217112 1\n La La9 1 0.812390 0.375219 0.132356 1\n La La10 1 0.563179 0.873641 0.190268 1\n La La11 1 0.311920 0.376159 0.012690 1\n La La12 1 0.060941 0.878119 0.068760 1\n La La13 1 0.437265 0.125470 0.060242 1\n La La14 1 0.187507 0.624987 0.124081 1\n La La15 1 0.937699 0.124602 0.178989 1\n La La16 1 0.687625 0.624749 0.243533 1\n La La17 1 0.000256 0.999487 0.250577 1\n La La18 1 0.749631 0.500737 0.314942 1\n La La19 1 0.500153 0.999695 0.370991 1\n La La20 1 0.249798 0.500405 0.433552 1\n La La21 1 0.876358 0.247284 0.282769 1\n La La22 1 0.625126 0.749748 0.345162 1\n La La23 1 0.375658 0.248684 0.402646 1\n La La24 1 0.124602 0.750796 0.463691 1\n La La25 1 0.813057 0.373886 0.375243 1\n La La26 1 0.563156 0.873687 0.439255 1\n La La27 1 0.312760 0.374480 0.256664 1\n La La28 1 0.062649 0.874703 0.318423 1\n La La29 1 0.437899 0.124202 0.306378 1\n La La30 1 0.187345 0.625310 0.367823 1\n La La31 1 0.938080 0.123839 0.426949 1\n La La32 1 0.687643 0.624715 0.486264 1\n", "surface_energy": 0.7560113427871148, "surface_energy_EV_PER_ANG2": 0.047186518743422064, "tasks": { "OUC": 230, "slab": 1734 } }, { "area_fraction": 0.13916004983732758, "initial_structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76695909\n_cell_length_b 12.06658900\n_cell_length_c 30.13566909\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99998439\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La16\n_cell_volume 1186.27932708\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.000000 0.000000 0.062500 1\n La La2 1 0.000000 0.500000 0.062500 1\n La La3 1 0.333333 0.750000 0.020833 1\n La La4 1 0.666667 0.250000 0.104167 1\n La La5 1 0.000000 0.000000 0.187500 1\n La La6 1 0.000000 0.500000 0.187500 1\n La La7 1 0.333333 0.750000 0.145833 1\n La La8 1 0.666667 0.250000 0.229167 1\n La La9 1 0.000000 0.000000 0.312500 1\n La La10 1 0.000000 0.500000 0.312500 1\n La La11 1 0.333333 0.750000 0.270833 1\n La La12 1 0.666667 0.250000 0.354167 1\n La La13 1 0.000000 0.000000 0.437500 1\n La La14 1 0.000000 0.500000 0.437500 1\n La La15 1 0.333333 0.750000 0.395833 1\n La La16 1 0.666667 0.250000 0.479167 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76695909\n_cell_length_b 12.06658900\n_cell_length_c 30.13566909\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99998439\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La16\n_cell_volume 1186.27932708\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.016237 0.998765 0.066559 1\n La La2 1 0.016237 0.501235 0.066559 1\n La La3 1 0.360998 0.750000 0.027749 1\n La La4 1 0.688001 0.250000 0.109501 1\n La La5 1 0.992088 0.998410 0.185522 1\n La La6 1 0.992088 0.501590 0.185522 1\n La La7 1 0.337973 0.750000 0.146993 1\n La La8 1 0.663998 0.250000 0.228500 1\n La La9 1 0.007912 0.001590 0.314478 1\n La La10 1 0.007912 0.498410 0.314478 1\n La La11 1 0.336002 0.750000 0.271500 1\n La La12 1 0.662027 0.250000 0.353007 1\n La La13 1 0.983763 0.001236 0.433441 1\n La La14 1 0.983763 0.498764 0.433441 1\n La La15 1 0.311999 0.750000 0.390499 1\n La La16 1 0.639002 0.250000 0.472251 1\n", "surface_energy": 0.738308711669174, "surface_energy_EV_PER_ANG2": 0.04608160736474475, "tasks": { "OUC": 224, "slab": 1729 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.94830747\n_cell_length_b 12.65357754\n_cell_length_c 22.54915500\n_cell_angle_alpha 81.45980412\n_cell_angle_beta 79.11221459\n_cell_angle_gamma 73.68865194\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La36\n_cell_volume 2661.47827542\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.000000 0.000000 0.000000 1\n La La2 1 0.666667 0.000000 0.944444 1\n La La3 1 0.333333 0.000000 0.888889 1\n La La4 1 0.833333 0.500000 0.972222 1\n La La5 1 0.500000 0.500000 0.916667 1\n La La6 1 0.166667 0.500000 0.861111 1\n La La7 1 0.861120 0.749998 0.865740 1\n La La8 1 0.527787 0.749998 0.976851 1\n La La9 1 0.194453 0.749998 0.921296 1\n La La10 1 0.805547 0.250002 0.912038 1\n La La11 1 0.472213 0.250002 0.856482 1\n La La12 1 0.138880 0.250002 0.967593 1\n La La13 1 0.000000 0.000000 0.833333 1\n La La14 1 0.666667 0.000000 0.777778 1\n La La15 1 0.333333 0.000000 0.722222 1\n La La16 1 0.833333 0.500000 0.805556 1\n La La17 1 0.500000 0.500000 0.750000 1\n La La18 1 0.166667 0.500000 0.694444 1\n La La19 1 0.861120 0.749998 0.699073 1\n La La20 1 0.527787 0.749998 0.810185 1\n La La21 1 0.194453 0.749998 0.754629 1\n La La22 1 0.805547 0.250002 0.745371 1\n La La23 1 0.472213 0.250002 0.689815 1\n La La24 1 0.138880 0.250002 0.800927 1\n La La25 1 0.000000 0.000000 0.666667 1\n La La26 1 0.666667 0.000000 0.611111 1\n La La27 1 0.333333 0.000000 0.555556 1\n La La28 1 0.833333 0.500000 0.638889 1\n La La29 1 0.500000 0.500000 0.583333 1\n La La30 1 0.166667 0.500000 0.527778 1\n La La31 1 0.861120 0.749998 0.532407 1\n La La32 1 0.527787 0.749998 0.643518 1\n La La33 1 0.194453 0.749998 0.587962 1\n La La34 1 0.805547 0.250002 0.578704 1\n La La35 1 0.472213 0.250002 0.523149 1\n La La36 1 0.138880 0.250002 0.634260 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.94830747\n_cell_length_b 12.65357754\n_cell_length_c 22.54915500\n_cell_angle_alpha 81.45980412\n_cell_angle_beta 79.11221459\n_cell_angle_gamma 73.68865194\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La36\n_cell_volume 2661.47827542\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.032626 0.006731 0.984722 1\n La La2 1 0.663697 0.003237 0.938148 1\n La La3 1 0.341438 0.997408 0.883361 1\n La La4 1 0.836276 0.515170 0.964646 1\n La La5 1 0.501593 0.494273 0.919164 1\n La La6 1 0.164377 0.500142 0.856439 1\n La La7 1 0.859988 0.754937 0.866323 1\n La La8 1 0.504541 0.756226 0.974108 1\n La La9 1 0.197837 0.752471 0.917644 1\n La La10 1 0.812973 0.249922 0.915761 1\n La La11 1 0.471878 0.249533 0.851046 1\n La La12 1 0.168757 0.249210 0.963645 1\n La La13 1 0.002932 0.998891 0.831675 1\n La La14 1 0.673401 0.996715 0.774917 1\n La La15 1 0.337281 0.004458 0.723647 1\n La La16 1 0.829722 0.498029 0.809177 1\n La La17 1 0.498813 0.499602 0.751591 1\n La La18 1 0.168481 0.503324 0.693152 1\n La La19 1 0.853942 0.747163 0.696979 1\n La La20 1 0.521105 0.747081 0.814566 1\n La La21 1 0.185919 0.751893 0.750381 1\n La La22 1 0.809911 0.247168 0.747882 1\n La La23 1 0.484903 0.252019 0.684629 1\n La La24 1 0.143490 0.249690 0.804934 1\n La La25 1 0.002695 0.998163 0.665330 1\n La La26 1 0.671598 0.995790 0.613276 1\n La La27 1 0.339453 0.004191 0.563043 1\n La La28 1 0.828512 0.495608 0.647286 1\n La La29 1 0.499154 0.512114 0.581489 1\n La La30 1 0.153109 0.485441 0.539754 1\n La La31 1 0.827395 0.726729 0.538801 1\n La La32 1 0.521901 0.751633 0.648751 1\n La La33 1 0.175653 0.748837 0.583331 1\n La La34 1 0.808745 0.258943 0.576576 1\n La La35 1 0.473842 0.250718 0.533092 1\n La La36 1 0.132061 0.246540 0.640734 1\n", "surface_energy": 0.8088257352987439, "surface_energy_EV_PER_ANG2": 0.050482933996908806, "tasks": { "OUC": 227, "slab": 553 } }, { "area_fraction": 0.17942010137655057, "initial_structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76623062\n_cell_length_b 3.76623062\n_cell_length_c 24.14587300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99997583\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La4\n_cell_volume 296.61114839\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.000000 0.000000 0.000000 1\n La La2 1 0.000000 0.000000 0.250000 1\n La La3 1 0.666667 0.333333 0.375000 1\n La La4 1 0.333333 0.666667 0.125000 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76623062\n_cell_length_b 3.76623062\n_cell_length_c 24.14587300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99997583\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La4\n_cell_volume 296.61114839\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.000000 0.000000 0.005144 1\n La La2 1 0.000000 0.000000 0.252099 1\n La La3 1 0.666667 0.333333 0.369127 1\n La La4 1 0.333333 0.666667 0.123631 1\n", "surface_energy": 0.6954562161293308, "surface_energy_EV_PER_ANG2": 0.043406964843458386, "tasks": { "OUC": 228, "slab": 540 } }, { "area_fraction": 0.5909902946991075, "initial_structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75874332\n_cell_length_b 14.22826553\n_cell_length_c 26.08070865\n_cell_angle_alpha 117.27457610\n_cell_angle_beta 89.99999062\n_cell_angle_gamma 74.68210075\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La16\n_cell_volume 1183.70861341\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.000000 0.000000 0.187500 1\n La La2 1 0.500000 0.000000 0.062500 1\n La La3 1 0.500000 0.500000 0.062500 1\n La La4 1 0.000000 0.500000 0.187500 1\n La La5 1 0.250000 0.750000 0.208311 1\n La La6 1 0.750000 0.750000 0.083311 1\n La La7 1 0.250000 0.250000 0.041689 1\n La La8 1 0.750000 0.250000 0.166689 1\n La La9 1 0.000000 0.000000 0.437500 1\n La La10 1 0.500000 0.000000 0.312500 1\n La La11 1 0.500000 0.500000 0.312500 1\n La La12 1 0.000000 0.500000 0.437500 1\n La La13 1 0.250000 0.750000 0.458311 1\n La La14 1 0.750000 0.750000 0.333311 1\n La La15 1 0.250000 0.250000 0.291689 1\n La La16 1 0.750000 0.250000 0.416689 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75874332\n_cell_length_b 14.22826553\n_cell_length_c 26.08070865\n_cell_angle_alpha 117.27457610\n_cell_angle_beta 89.99999062\n_cell_angle_gamma 74.68210075\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La16\n_cell_volume 1183.70861341\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.999580 0.000420 0.187606 1\n La La2 1 0.490889 0.009111 0.069967 1\n La La3 1 0.498497 0.501503 0.068163 1\n La La4 1 0.001879 0.498121 0.186719 1\n La La5 1 0.251593 0.748407 0.207450 1\n La La6 1 0.745565 0.754435 0.086183 1\n La La7 1 0.244282 0.255718 0.046272 1\n La La8 1 0.749591 0.250409 0.167140 1\n La La9 1 0.009111 0.990889 0.430033 1\n La La10 1 0.500420 0.999580 0.312394 1\n La La11 1 0.498121 0.501879 0.313281 1\n La La12 1 0.001503 0.498497 0.431837 1\n La La13 1 0.255718 0.744282 0.453728 1\n La La14 1 0.750409 0.749591 0.332860 1\n La La15 1 0.248407 0.251593 0.292550 1\n La La16 1 0.754435 0.245565 0.413817 1\n", "surface_energy": 0.7311426378053304, "surface_energy_EV_PER_ANG2": 0.0456343361935922, "tasks": { "OUC": 229, "slab": 1733 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75766855\n_cell_length_b 12.66594650\n_cell_length_c 30.06134687\n_cell_angle_alpha 107.25799956\n_cell_angle_beta 119.99997935\n_cell_angle_gamma 81.46941471\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La16\n_cell_volume 1183.28370668\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.000000 0.000000 0.000000 1\n La La2 1 0.000000 0.500000 0.062500 1\n La La3 1 0.333333 0.750000 0.052083 1\n La La4 1 0.666667 0.250000 0.072917 1\n La La5 1 0.000000 0.000000 0.125000 1\n La La6 1 0.000000 0.500000 0.187500 1\n La La7 1 0.333333 0.750000 0.177083 1\n La La8 1 0.666667 0.250000 0.197917 1\n La La9 1 0.000000 0.000000 0.250000 1\n La La10 1 0.000000 0.500000 0.312500 1\n La La11 1 0.333333 0.750000 0.302083 1\n La La12 1 0.666667 0.250000 0.322917 1\n La La13 1 0.000000 0.000000 0.375000 1\n La La14 1 0.000000 0.500000 0.437500 1\n La La15 1 0.333333 0.750000 0.427083 1\n La La16 1 0.666667 0.250000 0.447917 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75766855\n_cell_length_b 12.66594650\n_cell_length_c 30.06134687\n_cell_angle_alpha 107.25799956\n_cell_angle_beta 119.99997935\n_cell_angle_gamma 81.46941471\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La16\n_cell_volume 1183.28370668\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.052778 0.016908 0.015308 1\n La La2 1 0.019051 0.500244 0.067293 1\n La La3 1 0.334324 0.756566 0.053151 1\n La La4 1 0.672309 0.251300 0.074490 1\n La La5 1 0.014378 0.994128 0.127860 1\n La La6 1 0.996758 0.501912 0.186928 1\n La La7 1 0.326009 0.748288 0.175038 1\n La La8 1 0.649678 0.248668 0.193503 1\n La La9 1 0.006911 0.001480 0.251913 1\n La La10 1 0.006289 0.495409 0.313498 1\n La La11 1 0.337260 0.747698 0.302777 1\n La La12 1 0.657751 0.249539 0.320630 1\n La La13 1 0.985319 0.997908 0.371068 1\n La La14 1 0.980383 0.498462 0.432403 1\n La La15 1 0.321793 0.743987 0.423446 1\n La La16 1 0.639010 0.247503 0.440691 1\n", "surface_energy": 0.7587550737265111, "surface_energy_EV_PER_ANG2": 0.04735776896689283, "tasks": { "OUC": 223, "slab": 1731 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.51839500\n_cell_length_b 24.45483472\n_cell_length_c 22.54303000\n_cell_angle_alpha 94.40572154\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 82.34116656\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La48\n_cell_volume 3550.72917535\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.750000 0.500000 0.041667 1\n La La2 1 0.000000 0.000000 0.000000 1\n La La3 1 0.500000 0.000000 0.083333 1\n La La4 1 0.250000 0.500000 0.125000 1\n La La5 1 0.625000 0.750000 0.062500 1\n La La6 1 0.875000 0.250000 0.020833 1\n La La7 1 0.375000 0.250000 0.104167 1\n La La8 1 0.125000 0.750000 0.145833 1\n La La9 1 0.395788 0.875000 0.156250 1\n La La10 1 0.645788 0.375000 0.114583 1\n La La11 1 0.145788 0.375000 0.031250 1\n La La12 1 0.895788 0.875000 0.072917 1\n La La13 1 0.854212 0.625000 0.135417 1\n La La14 1 0.104212 0.125000 0.093750 1\n La La15 1 0.604212 0.125000 0.010417 1\n La La16 1 0.354212 0.625000 0.052083 1\n La La17 1 0.750000 0.500000 0.208333 1\n La La18 1 0.000000 0.000000 0.166667 1\n La La19 1 0.500000 0.000000 0.250000 1\n La La20 1 0.250000 0.500000 0.291667 1\n La La21 1 0.625000 0.750000 0.229167 1\n La La22 1 0.875000 0.250000 0.187500 1\n La La23 1 0.375000 0.250000 0.270833 1\n La La24 1 0.125000 0.750000 0.312500 1\n La La25 1 0.395788 0.875000 0.322917 1\n La La26 1 0.645788 0.375000 0.281250 1\n La La27 1 0.145788 0.375000 0.197917 1\n La La28 1 0.895788 0.875000 0.239583 1\n La La29 1 0.854212 0.625000 0.302083 1\n La La30 1 0.104212 0.125000 0.260417 1\n La La31 1 0.604212 0.125000 0.177083 1\n La La32 1 0.354212 0.625000 0.218750 1\n La La33 1 0.750000 0.500000 0.375000 1\n La La34 1 0.000000 0.000000 0.333333 1\n La La35 1 0.500000 0.000000 0.416667 1\n La La36 1 0.250000 0.500000 0.458333 1\n La La37 1 0.625000 0.750000 0.395833 1\n La La38 1 0.875000 0.250000 0.354167 1\n La La39 1 0.375000 0.250000 0.437500 1\n La La40 1 0.125000 0.750000 0.479167 1\n La La41 1 0.395788 0.875000 0.489583 1\n La La42 1 0.645788 0.375000 0.447917 1\n La La43 1 0.145788 0.375000 0.364583 1\n La La44 1 0.895788 0.875000 0.406250 1\n La La45 1 0.854212 0.625000 0.468750 1\n La La46 1 0.104212 0.125000 0.427083 1\n La La47 1 0.604212 0.125000 0.343750 1\n La La48 1 0.354212 0.625000 0.385417 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.51839500\n_cell_length_b 24.45483472\n_cell_length_c 22.54303000\n_cell_angle_alpha 94.40572154\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 82.34116656\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La48\n_cell_volume 3550.72917535\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.750911 0.498895 0.047926 1\n La La2 1 0.986240 0.025592 0.014358 1\n La La3 1 0.503902 0.999404 0.084772 1\n La La4 1 0.252225 0.498974 0.126554 1\n La La5 1 0.624060 0.746641 0.067026 1\n La La6 1 0.882896 0.245808 0.030710 1\n La La7 1 0.385451 0.250832 0.109152 1\n La La8 1 0.124656 0.749518 0.145126 1\n La La9 1 0.404386 0.874652 0.154913 1\n La La10 1 0.653989 0.374747 0.118982 1\n La La11 1 0.194500 0.373936 0.030567 1\n La La12 1 0.935179 0.878436 0.069367 1\n La La13 1 0.849742 0.623955 0.138046 1\n La La14 1 0.107008 0.129056 0.106664 1\n La La15 1 0.529887 0.129484 0.012546 1\n La La16 1 0.309929 0.623134 0.049621 1\n La La17 1 0.750246 0.499562 0.209949 1\n La La18 1 0.006152 0.999015 0.170027 1\n La La19 1 0.505649 0.999639 0.248638 1\n La La20 1 0.250607 0.499368 0.289628 1\n La La21 1 0.624818 0.749204 0.228531 1\n La La22 1 0.881263 0.250778 0.193376 1\n La La23 1 0.381090 0.249138 0.270611 1\n La La24 1 0.123242 0.750243 0.309460 1\n La La25 1 0.411038 0.875007 0.323322 1\n La La26 1 0.658230 0.375526 0.287326 1\n La La27 1 0.159632 0.374963 0.192490 1\n La La28 1 0.908630 0.874561 0.234767 1\n La La29 1 0.842848 0.624130 0.305517 1\n La La30 1 0.090725 0.125622 0.270040 1\n La La31 1 0.601143 0.123921 0.171589 1\n La La32 1 0.340361 0.624354 0.211737 1\n La La33 1 0.752069 0.499709 0.372032 1\n La La34 1 0.008645 0.998626 0.335432 1\n La La35 1 0.508973 0.004002 0.412378 1\n La La36 1 0.250837 0.499199 0.451064 1\n La La37 1 0.627635 0.747759 0.388867 1\n La La38 1 0.876353 0.250561 0.354001 1\n La La39 1 0.374138 0.249264 0.431855 1\n La La40 1 0.117022 0.747516 0.469196 1\n La La41 1 0.405130 0.867043 0.478492 1\n La La42 1 0.689823 0.375327 0.449523 1\n La La43 1 0.152269 0.374503 0.360792 1\n La La44 1 0.889267 0.871483 0.403944 1\n La La45 1 0.813648 0.623033 0.467342 1\n La La46 1 0.051319 0.126000 0.431151 1\n La La47 1 0.602372 0.124421 0.341462 1\n La La48 1 0.349865 0.623457 0.379134 1\n", "surface_energy": 0.8145535949785363, "surface_energy_EV_PER_ANG2": 0.050840438895107566, "tasks": { "OUC": 226, "slab": 687 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.95256381\n_cell_length_b 12.65689988\n_cell_length_c 22.54498300\n_cell_angle_alpha 98.53634441\n_cell_angle_beta 79.11896780\n_cell_angle_gamma 76.98738068\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La36\n_cell_volume 2662.6260677\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.000000 0.000000 0.000000 1\n La La2 1 0.333333 0.000000 0.055556 1\n La La3 1 0.666667 0.000000 0.111111 1\n La La4 1 0.833333 0.500000 0.055555 1\n La La5 1 0.166667 0.500000 0.111111 1\n La La6 1 0.500000 0.500000 0.000000 1\n La La7 1 0.638900 0.749991 0.009258 1\n La La8 1 0.972233 0.749991 0.064813 1\n La La9 1 0.305567 0.749991 0.120369 1\n La La10 1 0.027767 0.250009 0.101853 1\n La La11 1 0.361100 0.250009 0.157409 1\n La La12 1 0.694433 0.250009 0.046298 1\n La La13 1 0.000000 0.000000 0.166667 1\n La La14 1 0.333333 0.000000 0.222222 1\n La La15 1 0.666667 0.000000 0.277778 1\n La La16 1 0.833333 0.500000 0.222222 1\n La La17 1 0.166667 0.500000 0.277778 1\n La La18 1 0.500000 0.500000 0.166667 1\n La La19 1 0.638900 0.749991 0.175924 1\n La La20 1 0.972233 0.749991 0.231480 1\n La La21 1 0.305567 0.749991 0.287035 1\n La La22 1 0.027767 0.250009 0.268520 1\n La La23 1 0.361100 0.250009 0.324076 1\n La La24 1 0.694433 0.250009 0.212965 1\n La La25 1 0.000000 0.000000 0.333333 1\n La La26 1 0.333333 0.000000 0.388889 1\n La La27 1 0.666667 0.000000 0.444444 1\n La La28 1 0.833333 0.500000 0.388889 1\n La La29 1 0.166667 0.500000 0.444444 1\n La La30 1 0.500000 0.500000 0.333333 1\n La La31 1 0.638900 0.749991 0.342591 1\n La La32 1 0.972233 0.749991 0.398147 1\n La La33 1 0.305567 0.749991 0.453702 1\n La La34 1 0.027767 0.250009 0.435187 1\n La La35 1 0.361100 0.250009 0.490742 1\n La La36 1 0.694433 0.250009 0.379631 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.95256381\n_cell_length_b 12.65689988\n_cell_length_c 22.54498300\n_cell_angle_alpha 98.53634441\n_cell_angle_beta 79.11896780\n_cell_angle_gamma 76.98738068\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La36\n_cell_volume 2662.6260677\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.976350 0.002786 0.016092 1\n La La2 1 0.335304 0.006305 0.061209 1\n La La3 1 0.659752 0.996962 0.115446 1\n La La4 1 0.822308 0.494279 0.054448 1\n La La5 1 0.171791 0.500545 0.116897 1\n La La6 1 0.489485 0.526439 0.013256 1\n La La7 1 0.657816 0.754450 0.012035 1\n La La8 1 0.963135 0.750992 0.072126 1\n La La9 1 0.300848 0.757239 0.119727 1\n La La10 1 0.023794 0.244496 0.100429 1\n La La11 1 0.359529 0.252208 0.161373 1\n La La12 1 0.664333 0.251444 0.047157 1\n La La13 1 0.999582 0.996956 0.168213 1\n La La14 1 0.326802 0.998695 0.223222 1\n La La15 1 0.665767 0.999643 0.274967 1\n La La16 1 0.838502 0.496906 0.217795 1\n La La17 1 0.161142 0.502050 0.280578 1\n La La18 1 0.499605 0.499970 0.167363 1\n La La19 1 0.642928 0.745630 0.171866 1\n La La20 1 0.979142 0.749058 0.235419 1\n La La21 1 0.309552 0.747243 0.290505 1\n La La22 1 0.018590 0.253539 0.269794 1\n La La23 1 0.359834 0.245682 0.322413 1\n La La24 1 0.696882 0.247410 0.207146 1\n La La25 1 0.995789 0.002000 0.333953 1\n La La26 1 0.331636 0.994159 0.382828 1\n La La27 1 0.655317 0.999368 0.435509 1\n La La28 1 0.825425 0.516407 0.391225 1\n La La29 1 0.167904 0.495550 0.435279 1\n La La30 1 0.502880 0.491682 0.332169 1\n La La31 1 0.641886 0.747616 0.334972 1\n La La32 1 0.987902 0.752486 0.401177 1\n La La33 1 0.358304 0.736378 0.448528 1\n La La34 1 0.039128 0.253126 0.433229 1\n La La35 1 0.368507 0.249348 0.474648 1\n La La36 1 0.702549 0.240953 0.377006 1\n", "surface_energy": 0.8308127860100354, "surface_energy_EV_PER_ANG2": 0.051855257825644104, "tasks": { "OUC": 222, "slab": 1286 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.52266700\n_cell_length_b 12.65777218\n_cell_length_c 22.53312500\n_cell_angle_alpha 98.53122947\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.06906127\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La24\n_cell_volume 1776.26475356\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.000000 0.000000 0.000000 1\n La La2 1 0.500000 0.000000 0.083333 1\n La La3 1 0.750000 0.500000 0.041667 1\n La La4 1 0.250000 0.500000 0.125000 1\n La La5 1 0.458316 0.750000 0.145833 1\n La La6 1 0.958316 0.750000 0.062500 1\n La La7 1 0.041684 0.250000 0.104167 1\n La La8 1 0.541684 0.250000 0.020833 1\n La La9 1 0.000000 0.000000 0.166667 1\n La La10 1 0.500000 0.000000 0.250000 1\n La La11 1 0.750000 0.500000 0.208333 1\n La La12 1 0.250000 0.500000 0.291667 1\n La La13 1 0.458316 0.750000 0.312500 1\n La La14 1 0.958316 0.750000 0.229167 1\n La La15 1 0.041684 0.250000 0.270833 1\n La La16 1 0.541684 0.250000 0.187500 1\n La La17 1 0.000000 0.000000 0.333333 1\n La La18 1 0.500000 0.000000 0.416667 1\n La La19 1 0.750000 0.500000 0.375000 1\n La La20 1 0.250000 0.500000 0.458333 1\n La La21 1 0.458316 0.750000 0.479167 1\n La La22 1 0.958316 0.750000 0.395833 1\n La La23 1 0.041684 0.250000 0.437500 1\n La La24 1 0.541684 0.250000 0.354167 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.52266700\n_cell_length_b 12.65777218\n_cell_length_c 22.53312500\n_cell_angle_alpha 98.53122947\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.06906127\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La24\n_cell_volume 1776.26475356\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.974060 0.048558 0.016566 1\n La La2 1 0.505392 0.994476 0.083357 1\n La La3 1 0.759341 0.483878 0.048272 1\n La La4 1 0.257883 0.500373 0.126926 1\n La La5 1 0.469507 0.747837 0.144854 1\n La La6 1 0.998295 0.754398 0.059665 1\n La La7 1 0.045745 0.255286 0.115673 1\n La La8 1 0.468753 0.254227 0.021932 1\n La La9 1 0.010216 0.995509 0.169710 1\n La La10 1 0.508088 0.997804 0.248456 1\n La La11 1 0.757243 0.499653 0.211369 1\n La La12 1 0.254596 0.498866 0.289563 1\n La La13 1 0.472781 0.749931 0.313771 1\n La La14 1 0.971145 0.749902 0.225047 1\n La La15 1 0.030913 0.249131 0.277955 1\n La La16 1 0.540557 0.245165 0.180514 1\n La La17 1 0.010873 0.997392 0.334189 1\n La La18 1 0.508137 0.007219 0.412389 1\n La La19 1 0.755695 0.496973 0.369818 1\n La La20 1 0.245471 0.496102 0.448896 1\n La La21 1 0.470424 0.735462 0.468301 1\n La La22 1 0.952220 0.744554 0.393600 1\n La La23 1 0.991387 0.250302 0.439060 1\n La La24 1 0.541276 0.247002 0.350118 1\n", "surface_energy": 0.8278307590649865, "surface_energy_EV_PER_ANG2": 0.05166913433466949, "tasks": { "OUC": 217, "slab": 622 } }, { "area_fraction": 0.0030543501382208293, "initial_structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.51650709\n_cell_length_b 12.65635231\n_cell_length_c 22.55967172\n_cell_angle_alpha 107.28228727\n_cell_angle_beta 90.00001475\n_cell_angle_gamma 89.99999665\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La24\n_cell_volume 1776.61194471\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.000000 0.000000 0.000000 1\n La La2 1 0.500000 0.000000 0.083333 1\n La La3 1 0.000000 0.500000 0.083333 1\n La La4 1 0.500000 0.500000 0.166667 1\n La La5 1 0.166723 0.250000 0.125000 1\n La La6 1 0.666723 0.250000 0.041667 1\n La La7 1 0.333277 0.750000 0.125000 1\n La La8 1 0.833277 0.750000 0.041667 1\n La La9 1 0.000000 0.000000 0.166667 1\n La La10 1 0.500000 0.000000 0.250000 1\n La La11 1 0.000000 0.500000 0.250000 1\n La La12 1 0.500000 0.500000 0.333333 1\n La La13 1 0.166723 0.250000 0.291667 1\n La La14 1 0.666723 0.250000 0.208333 1\n La La15 1 0.333277 0.750000 0.291667 1\n La La16 1 0.833277 0.750000 0.208333 1\n La La17 1 0.000000 0.000000 0.333333 1\n La La18 1 0.500000 0.000000 0.416667 1\n La La19 1 0.000000 0.500000 0.416667 1\n La La20 1 0.500000 0.500000 0.500000 1\n La La21 1 0.166723 0.250000 0.458333 1\n La La22 1 0.666723 0.250000 0.375000 1\n La La23 1 0.333277 0.750000 0.458333 1\n La La24 1 0.833277 0.750000 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.51650709\n_cell_length_b 12.65635231\n_cell_length_c 22.55967172\n_cell_angle_alpha 107.28228727\n_cell_angle_beta 90.00001475\n_cell_angle_gamma 89.99999665\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La24\n_cell_volume 1776.61194471\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.989738 0.046199 0.022337 1\n La La2 1 0.495973 0.000434 0.085898 1\n La La3 1 0.007027 0.485356 0.087591 1\n La La4 1 0.514998 0.503305 0.167838 1\n La La5 1 0.175723 0.259430 0.137601 1\n La La6 1 0.597998 0.254832 0.042248 1\n La La7 1 0.330787 0.750132 0.120882 1\n La La8 1 0.847903 0.771182 0.049726 1\n La La9 1 0.013687 0.999618 0.172049 1\n La La10 1 0.508279 0.994785 0.244761 1\n La La11 1 0.008279 0.505215 0.255239 1\n La La12 1 0.513687 0.500382 0.327951 1\n La La13 1 0.168580 0.251688 0.300107 1\n La La14 1 0.668580 0.248312 0.199893 1\n La La15 1 0.349306 0.750607 0.292437 1\n La La16 1 0.849306 0.749393 0.207563 1\n La La17 1 0.014998 0.996695 0.332162 1\n La La18 1 0.507027 0.014644 0.412409 1\n La La19 1 0.995973 0.499566 0.414102 1\n La La20 1 0.489738 0.453801 0.477663 1\n La La21 1 0.097998 0.245168 0.457752 1\n La La22 1 0.675723 0.240570 0.362399 1\n La La23 1 0.347903 0.728818 0.450274 1\n La La24 1 0.830787 0.749868 0.379118 1\n", "surface_energy": 0.8284018542655701, "surface_energy_EV_PER_ANG2": 0.05170477929508407, "tasks": { "OUC": 225, "slab": 1732 } } ], "weighted_surface_energy": 0.7309934901205652, "weighted_surface_energy_EV_PER_ANG2": 0.04562502712688328 }, { "e_above_hull": 0, "material_id": "mp-54", "polymorph": 0, "pretty_formula": "Co", "shape_factor": 5.0738369335277405, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.06384848813539093, "surfaces": [ { "area_fraction": 0.061925965707551, "initial_structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02704100\n_cell_length_b 4.32087400\n_cell_length_c 24.93147000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co20\n_cell_volume 433.815973768\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.250000 0.666657 0.000000 1\n Co Co2 1 0.250000 0.166657 0.050000 1\n Co Co3 1 0.750000 0.333343 0.000000 1\n Co Co4 1 0.750000 0.833343 0.050000 1\n Co Co5 1 0.250000 0.666657 0.100000 1\n Co Co6 1 0.250000 0.166657 0.150000 1\n Co Co7 1 0.750000 0.333343 0.100000 1\n Co Co8 1 0.750000 0.833343 0.150000 1\n Co Co9 1 0.250000 0.666657 0.200000 1\n Co Co10 1 0.250000 0.166657 0.250000 1\n Co Co11 1 0.750000 0.333343 0.200000 1\n Co Co12 1 0.750000 0.833343 0.250000 1\n Co Co13 1 0.250000 0.666657 0.300000 1\n Co Co14 1 0.250000 0.166657 0.350000 1\n Co Co15 1 0.750000 0.333343 0.300000 1\n Co Co16 1 0.750000 0.833343 0.350000 1\n Co Co17 1 0.250000 0.666657 0.400000 1\n Co Co18 1 0.250000 0.166657 0.450000 1\n Co Co19 1 0.750000 0.333343 0.400000 1\n Co Co20 1 0.750000 0.833343 0.450000 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02704100\n_cell_length_b 4.32087400\n_cell_length_c 24.93147000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co20\n_cell_volume 433.815973768\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.250000 0.657465 0.003095 1\n Co Co2 1 0.250000 0.165566 0.047615 1\n Co Co3 1 0.750000 0.342535 0.003095 1\n Co Co4 1 0.750000 0.834434 0.047615 1\n Co Co5 1 0.250000 0.667327 0.099583 1\n Co Co6 1 0.250000 0.166687 0.149680 1\n Co Co7 1 0.750000 0.332673 0.099583 1\n Co Co8 1 0.750000 0.833313 0.149680 1\n Co Co9 1 0.250000 0.667838 0.200038 1\n Co Co10 1 0.250000 0.167838 0.249962 1\n Co Co11 1 0.750000 0.332162 0.200038 1\n Co Co12 1 0.750000 0.832162 0.249962 1\n Co Co13 1 0.250000 0.666687 0.300320 1\n Co Co14 1 0.250000 0.167327 0.350417 1\n Co Co15 1 0.750000 0.333313 0.300320 1\n Co Co16 1 0.750000 0.832673 0.350417 1\n Co Co17 1 0.250000 0.665566 0.402385 1\n Co Co18 1 0.250000 0.157465 0.446905 1\n Co Co19 1 0.750000 0.334434 0.402385 1\n Co Co20 1 0.750000 0.842535 0.446905 1\n", "surface_energy": 2.4616748239747057, "surface_energy_EV_PER_ANG2": 0.15364566461855528, "tasks": { "OUC": 156, "slab": 634 } }, { "area_fraction": 0.0041154398378524795, "initial_structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02495800\n_cell_length_b 6.59940534\n_cell_length_c 24.93896500\n_cell_angle_alpha 79.10856264\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co30\n_cell_volume 650.504498233\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.250000 0.777784 0.011111 1\n Co Co2 1 0.250000 0.444450 0.077777 1\n Co Co3 1 0.250000 0.111117 0.044444 1\n Co Co4 1 0.750000 0.555550 0.022223 1\n Co Co5 1 0.750000 0.222216 0.088889 1\n Co Co6 1 0.750000 0.888883 0.055556 1\n Co Co7 1 0.250000 0.777784 0.111111 1\n Co Co8 1 0.250000 0.444450 0.177777 1\n Co Co9 1 0.250000 0.111117 0.144444 1\n Co Co10 1 0.750000 0.555550 0.122223 1\n Co Co11 1 0.750000 0.222216 0.188889 1\n Co Co12 1 0.750000 0.888883 0.155556 1\n Co Co13 1 0.250000 0.777784 0.211111 1\n Co Co14 1 0.250000 0.444450 0.277777 1\n Co Co15 1 0.250000 0.111117 0.244444 1\n Co Co16 1 0.750000 0.555550 0.222223 1\n Co Co17 1 0.750000 0.222216 0.288889 1\n Co Co18 1 0.750000 0.888883 0.255556 1\n Co Co19 1 0.250000 0.777784 0.311111 1\n Co Co20 1 0.250000 0.444450 0.377777 1\n Co Co21 1 0.250000 0.111117 0.344444 1\n Co Co22 1 0.750000 0.555550 0.322223 1\n Co Co23 1 0.750000 0.222216 0.388889 1\n Co Co24 1 0.750000 0.888883 0.355556 1\n Co Co25 1 0.250000 0.777784 0.411111 1\n Co Co26 1 0.250000 0.444450 0.477777 1\n Co Co27 1 0.250000 0.111117 0.444444 1\n Co Co28 1 0.750000 0.555550 0.422223 1\n Co Co29 1 0.750000 0.222216 0.488889 1\n Co Co30 1 0.750000 0.888883 0.455556 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02495800\n_cell_length_b 6.59940534\n_cell_length_c 24.93896500\n_cell_angle_alpha 79.10856264\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co30\n_cell_volume 650.504498233\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.250000 0.768925 0.015435 1\n Co Co2 1 0.250000 0.443882 0.075935 1\n Co Co3 1 0.250000 0.108249 0.046264 1\n Co Co4 1 0.750000 0.560703 0.025300 1\n Co Co5 1 0.750000 0.221956 0.086585 1\n Co Co6 1 0.750000 0.891464 0.054969 1\n Co Co7 1 0.250000 0.777947 0.111249 1\n Co Co8 1 0.250000 0.444565 0.177481 1\n Co Co9 1 0.250000 0.110819 0.143887 1\n Co Co10 1 0.750000 0.556369 0.121801 1\n Co Co11 1 0.750000 0.222001 0.188197 1\n Co Co12 1 0.750000 0.889132 0.155599 1\n Co Co13 1 0.250000 0.778363 0.211326 1\n Co Co14 1 0.250000 0.444443 0.277679 1\n Co Co15 1 0.250000 0.111545 0.244344 1\n Co Co16 1 0.750000 0.555557 0.222321 1\n Co Co17 1 0.750000 0.221637 0.288674 1\n Co Co18 1 0.750000 0.888455 0.255656 1\n Co Co19 1 0.250000 0.777999 0.311803 1\n Co Co20 1 0.250000 0.443631 0.378199 1\n Co Co21 1 0.250000 0.110868 0.344401 1\n Co Co22 1 0.750000 0.555435 0.322519 1\n Co Co23 1 0.750000 0.222053 0.388751 1\n Co Co24 1 0.750000 0.889181 0.356113 1\n Co Co25 1 0.250000 0.778044 0.413415 1\n Co Co26 1 0.250000 0.439297 0.474700 1\n Co Co27 1 0.250000 0.108536 0.445031 1\n Co Co28 1 0.750000 0.556118 0.424065 1\n Co Co29 1 0.750000 0.231075 0.484565 1\n Co Co30 1 0.750000 0.891751 0.453736 1\n", "surface_energy": 2.4624291999894363, "surface_energy_EV_PER_ANG2": 0.15369274906814492, "tasks": { "OUC": 157, "slab": 636 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.49299748\n_cell_length_b 8.43324937\n_cell_length_c 25.91643741\n_cell_angle_alpha 104.83841263\n_cell_angle_beta 89.99999387\n_cell_angle_gamma 81.50010689\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co24\n_cell_volume 520.504993562\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.812500 0.375000 0.086807 1\n Co Co2 1 0.562500 0.875000 0.128474 1\n Co Co3 1 0.312500 0.375000 0.003474 1\n Co Co4 1 0.062500 0.875000 0.045141 1\n Co Co5 1 0.437500 0.125000 0.038193 1\n Co Co6 1 0.187500 0.625000 0.079859 1\n Co Co7 1 0.937500 0.125000 0.121526 1\n Co Co8 1 0.687500 0.625000 0.163193 1\n Co Co9 1 0.812500 0.375000 0.253474 1\n Co Co10 1 0.562500 0.875000 0.295141 1\n Co Co11 1 0.312500 0.375000 0.170141 1\n Co Co12 1 0.062500 0.875000 0.211807 1\n Co Co13 1 0.437500 0.125000 0.204859 1\n Co Co14 1 0.187500 0.625000 0.246526 1\n Co Co15 1 0.937500 0.125000 0.288193 1\n Co Co16 1 0.687500 0.625000 0.329859 1\n Co Co17 1 0.812500 0.375000 0.420141 1\n Co Co18 1 0.562500 0.875000 0.461807 1\n Co Co19 1 0.312500 0.375000 0.336807 1\n Co Co20 1 0.062500 0.875000 0.378474 1\n Co Co21 1 0.437500 0.125000 0.371526 1\n Co Co22 1 0.187500 0.625000 0.413193 1\n Co Co23 1 0.937500 0.125000 0.454859 1\n Co Co24 1 0.687500 0.625000 0.496526 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.49299748\n_cell_length_b 8.43324937\n_cell_length_c 25.91643741\n_cell_angle_alpha 104.83841263\n_cell_angle_beta 89.99999387\n_cell_angle_gamma 81.50010689\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co24\n_cell_volume 520.504993562\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.812495 0.375011 0.087817 1\n Co Co2 1 0.563010 0.873979 0.127863 1\n Co Co3 1 0.313650 0.372699 0.008205 1\n Co Co4 1 0.060710 0.878580 0.046674 1\n Co Co5 1 0.435395 0.129210 0.039268 1\n Co Co6 1 0.188073 0.623853 0.075811 1\n Co Co7 1 0.938768 0.122465 0.121201 1\n Co Co8 1 0.687657 0.624685 0.161507 1\n Co Co9 1 0.812477 0.375046 0.254396 1\n Co Co10 1 0.562261 0.875478 0.295014 1\n Co Co11 1 0.312093 0.375813 0.170986 1\n Co Co12 1 0.062604 0.874791 0.211597 1\n Co Co13 1 0.437739 0.124522 0.204986 1\n Co Co14 1 0.187523 0.624954 0.245604 1\n Co Co15 1 0.937396 0.125209 0.288403 1\n Co Co16 1 0.687907 0.624187 0.329014 1\n Co Co17 1 0.811927 0.376147 0.424189 1\n Co Co18 1 0.564605 0.870790 0.460732 1\n Co Co19 1 0.312343 0.375315 0.338493 1\n Co Co20 1 0.061232 0.877535 0.378799 1\n Co Co21 1 0.436990 0.126021 0.372137 1\n Co Co22 1 0.187505 0.624989 0.412183 1\n Co Co23 1 0.939290 0.121420 0.453326 1\n Co Co24 1 0.686350 0.627301 0.491795 1\n", "surface_energy": 2.6706198257245397, "surface_energy_EV_PER_ANG2": 0.16668698646574506, "tasks": { "OUC": 170, "slab": 1276 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31975600\n_cell_length_b 8.43378864\n_cell_length_c 24.93251700\n_cell_angle_alpha 98.50022440\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.16133223\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co40\n_cell_volume 867.72067504\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.395830 0.875000 0.093750 1\n Co Co2 1 0.645830 0.375000 0.068750 1\n Co Co3 1 0.145830 0.375000 0.018750 1\n Co Co4 1 0.895830 0.875000 0.043750 1\n Co Co5 1 0.854170 0.625000 0.081250 1\n Co Co6 1 0.104170 0.125000 0.056250 1\n Co Co7 1 0.604170 0.125000 0.006250 1\n Co Co8 1 0.354170 0.625000 0.031250 1\n Co Co9 1 0.395830 0.875000 0.193750 1\n Co Co10 1 0.645830 0.375000 0.168750 1\n Co Co11 1 0.145830 0.375000 0.118750 1\n Co Co12 1 0.895830 0.875000 0.143750 1\n Co Co13 1 0.854170 0.625000 0.181250 1\n Co Co14 1 0.104170 0.125000 0.156250 1\n Co Co15 1 0.604170 0.125000 0.106250 1\n Co Co16 1 0.354170 0.625000 0.131250 1\n Co Co17 1 0.395830 0.875000 0.293750 1\n Co Co18 1 0.645830 0.375000 0.268750 1\n Co Co19 1 0.145830 0.375000 0.218750 1\n Co Co20 1 0.895830 0.875000 0.243750 1\n Co Co21 1 0.854170 0.625000 0.281250 1\n Co Co22 1 0.104170 0.125000 0.256250 1\n Co Co23 1 0.604170 0.125000 0.206250 1\n Co Co24 1 0.354170 0.625000 0.231250 1\n Co Co25 1 0.395830 0.875000 0.393750 1\n Co Co26 1 0.645830 0.375000 0.368750 1\n Co Co27 1 0.145830 0.375000 0.318750 1\n Co Co28 1 0.895830 0.875000 0.343750 1\n Co Co29 1 0.854170 0.625000 0.381250 1\n Co Co30 1 0.104170 0.125000 0.356250 1\n Co Co31 1 0.604170 0.125000 0.306250 1\n Co Co32 1 0.354170 0.625000 0.331250 1\n Co Co33 1 0.395830 0.875000 0.493750 1\n Co Co34 1 0.645830 0.375000 0.468750 1\n Co Co35 1 0.145830 0.375000 0.418750 1\n Co Co36 1 0.895830 0.875000 0.443750 1\n Co Co37 1 0.854170 0.625000 0.481250 1\n Co Co38 1 0.104170 0.125000 0.456250 1\n Co Co39 1 0.604170 0.125000 0.406250 1\n Co Co40 1 0.354170 0.625000 0.431250 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31975600\n_cell_length_b 8.43378864\n_cell_length_c 24.93251700\n_cell_angle_alpha 98.50022440\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.16133223\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co40\n_cell_volume 867.72067504\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.398578 0.875345 0.090867 1\n Co Co2 1 0.646745 0.372209 0.066296 1\n Co Co3 1 0.151273 0.376206 0.022516 1\n Co Co4 1 0.905293 0.876751 0.046077 1\n Co Co5 1 0.854102 0.625572 0.078708 1\n Co Co6 1 0.104854 0.126146 0.055571 1\n Co Co7 1 0.592504 0.121259 0.012804 1\n Co Co8 1 0.348573 0.624783 0.033857 1\n Co Co9 1 0.395679 0.875226 0.192848 1\n Co Co10 1 0.644665 0.376255 0.168793 1\n Co Co11 1 0.144434 0.375391 0.118709 1\n Co Co12 1 0.896188 0.875489 0.143507 1\n Co Co13 1 0.854249 0.625372 0.180681 1\n Co Co14 1 0.102987 0.125837 0.156345 1\n Co Co15 1 0.601174 0.126904 0.107684 1\n Co Co16 1 0.354484 0.626492 0.130310 1\n Co Co17 1 0.395747 0.874666 0.292911 1\n Co Co18 1 0.645374 0.374986 0.269032 1\n Co Co19 1 0.145133 0.375071 0.219021 1\n Co Co20 1 0.895537 0.874747 0.243522 1\n Co Co21 1 0.854867 0.624929 0.280979 1\n Co Co22 1 0.104463 0.125253 0.256478 1\n Co Co23 1 0.604253 0.125334 0.207089 1\n Co Co24 1 0.354626 0.625014 0.230968 1\n Co Co25 1 0.398826 0.873096 0.392316 1\n Co Co26 1 0.645516 0.373508 0.369690 1\n Co Co27 1 0.145751 0.374628 0.319319 1\n Co Co28 1 0.897013 0.874163 0.343655 1\n Co Co29 1 0.855566 0.624609 0.381291 1\n Co Co30 1 0.103812 0.124511 0.356493 1\n Co Co31 1 0.604321 0.124774 0.307152 1\n Co Co32 1 0.355335 0.623745 0.331207 1\n Co Co33 1 0.407496 0.878741 0.487196 1\n Co Co34 1 0.651427 0.375217 0.466143 1\n Co Co35 1 0.145898 0.374428 0.421292 1\n Co Co36 1 0.895146 0.873854 0.444429 1\n Co Co37 1 0.848727 0.623794 0.477484 1\n Co Co38 1 0.094707 0.123249 0.453923 1\n Co Co39 1 0.601422 0.124655 0.409133 1\n Co Co40 1 0.353255 0.627791 0.433704 1\n", "surface_energy": 2.575286062296793, "surface_energy_EV_PER_ANG2": 0.16073672069555137, "tasks": { "OUC": 158, "slab": 640 } }, { "area_fraction": 0.008084180420433063, "initial_structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.73764849\n_cell_length_b 5.90729574\n_cell_length_c 24.11895925\n_cell_angle_alpha 92.77788030\n_cell_angle_beta 94.32923262\n_cell_angle_gamma 104.28391001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co30\n_cell_volume 650.701600015\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.530545 0.861096 0.080555 1\n Co Co2 1 0.263879 0.527763 0.013888 1\n Co Co3 1 0.897212 0.194429 0.047222 1\n Co Co4 1 0.002788 0.805571 0.052778 1\n Co Co5 1 0.636121 0.472237 0.086112 1\n Co Co6 1 0.369455 0.138904 0.019445 1\n Co Co7 1 0.430545 0.861096 0.180555 1\n Co Co8 1 0.163879 0.527763 0.113888 1\n Co Co9 1 0.797212 0.194429 0.147222 1\n Co Co10 1 0.902788 0.805571 0.152778 1\n Co Co11 1 0.536121 0.472237 0.186112 1\n Co Co12 1 0.269455 0.138904 0.119445 1\n Co Co13 1 0.330545 0.861096 0.280555 1\n Co Co14 1 0.063879 0.527763 0.213888 1\n Co Co15 1 0.697212 0.194429 0.247222 1\n Co Co16 1 0.802788 0.805571 0.252778 1\n Co Co17 1 0.436121 0.472237 0.286112 1\n Co Co18 1 0.169455 0.138904 0.219445 1\n Co Co19 1 0.230545 0.861096 0.380555 1\n Co Co20 1 0.963879 0.527763 0.313888 1\n Co Co21 1 0.597212 0.194429 0.347222 1\n Co Co22 1 0.702788 0.805571 0.352778 1\n Co Co23 1 0.336121 0.472237 0.386112 1\n Co Co24 1 0.069455 0.138904 0.319445 1\n Co Co25 1 0.130545 0.861096 0.480555 1\n Co Co26 1 0.863879 0.527763 0.413888 1\n Co Co27 1 0.497212 0.194429 0.447222 1\n Co Co28 1 0.602788 0.805571 0.452778 1\n Co Co29 1 0.236121 0.472237 0.486112 1\n Co Co30 1 0.969455 0.138904 0.419445 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.73764849\n_cell_length_b 5.90729574\n_cell_length_c 24.11895925\n_cell_angle_alpha 92.77788030\n_cell_angle_beta 94.32923262\n_cell_angle_gamma 104.28391001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co30\n_cell_volume 650.701600015\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.533396 0.860812 0.078927 1\n Co Co2 1 0.242227 0.518944 0.018774 1\n Co Co3 1 0.900279 0.191654 0.047654 1\n Co Co4 1 0.007997 0.809163 0.053410 1\n Co Co5 1 0.635286 0.475429 0.083113 1\n Co Co6 1 0.377372 0.141952 0.023267 1\n Co Co7 1 0.432128 0.861340 0.180318 1\n Co Co8 1 0.165408 0.527180 0.114322 1\n Co Co9 1 0.798136 0.194478 0.146848 1\n Co Co10 1 0.903911 0.806358 0.152275 1\n Co Co11 1 0.537860 0.472089 0.185701 1\n Co Co12 1 0.270006 0.139979 0.119358 1\n Co Co13 1 0.331214 0.861238 0.280552 1\n Co Co14 1 0.063916 0.527987 0.214118 1\n Co Co15 1 0.697615 0.194818 0.247279 1\n Co Co16 1 0.802385 0.805182 0.252721 1\n Co Co17 1 0.436084 0.472013 0.285882 1\n Co Co18 1 0.168786 0.138762 0.219448 1\n Co Co19 1 0.229994 0.860021 0.380642 1\n Co Co20 1 0.962140 0.527911 0.314299 1\n Co Co21 1 0.596089 0.193642 0.347725 1\n Co Co22 1 0.701864 0.805522 0.353152 1\n Co Co23 1 0.334592 0.472820 0.385678 1\n Co Co24 1 0.067872 0.138660 0.319682 1\n Co Co25 1 0.122628 0.858048 0.476733 1\n Co Co26 1 0.864714 0.524571 0.416887 1\n Co Co27 1 0.492003 0.190837 0.446590 1\n Co Co28 1 0.599721 0.808346 0.452346 1\n Co Co29 1 0.257773 0.481056 0.481226 1\n Co Co30 1 0.966604 0.139188 0.421073 1\n", "surface_energy": 2.565857068284931, "surface_energy_EV_PER_ANG2": 0.16014820915148897, "tasks": { "OUC": 166, "slab": 683 } }, { "area_fraction": 0.18735896622659964, "initial_structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.49370535\n_cell_length_b 2.49370535\n_cell_length_c 24.16182200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99998287\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co6\n_cell_volume 130.121979901\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.666667 0.333333 0.125000 1\n Co Co2 1 0.333333 0.666667 0.041667 1\n Co Co3 1 0.666667 0.333333 0.291667 1\n Co Co4 1 0.333333 0.666667 0.208333 1\n Co Co5 1 0.666667 0.333333 0.458333 1\n Co Co6 1 0.333333 0.666667 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.49370535\n_cell_length_b 2.49370535\n_cell_length_c 24.16182200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99998287\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co6\n_cell_volume 130.121979901\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.666667 0.333333 0.123586 1\n Co Co2 1 0.333333 0.666667 0.042674 1\n Co Co3 1 0.666667 0.333333 0.291113 1\n Co Co4 1 0.333333 0.666667 0.208887 1\n Co Co5 1 0.666667 0.333333 0.457326 1\n Co Co6 1 0.333333 0.666667 0.376414 1\n", "surface_energy": 2.1078613343659387, "surface_energy_EV_PER_ANG2": 0.1315623625379926, "tasks": { "OUC": 162, "slab": 192 } }, { "area_fraction": 0.09064834112875009, "initial_structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.49342937\n_cell_length_b 6.41068274\n_cell_length_c 23.62360798\n_cell_angle_alpha 93.68126035\n_cell_angle_beta 89.99999428\n_cell_angle_gamma 67.11089261\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co16\n_cell_volume 347.034138752\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.541651 0.958349 0.197913 1\n Co Co2 1 0.791651 0.208349 0.135413 1\n Co Co3 1 0.291651 0.708349 0.010413 1\n Co Co4 1 0.041651 0.458349 0.072913 1\n Co Co5 1 0.208349 0.791651 0.114587 1\n Co Co6 1 0.458349 0.041651 0.052087 1\n Co Co7 1 0.958349 0.541651 0.177087 1\n Co Co8 1 0.708349 0.291651 0.239587 1\n Co Co9 1 0.541651 0.958349 0.447913 1\n Co Co10 1 0.791651 0.208349 0.385413 1\n Co Co11 1 0.291651 0.708349 0.260413 1\n Co Co12 1 0.041651 0.458349 0.322913 1\n Co Co13 1 0.208349 0.791651 0.364587 1\n Co Co14 1 0.458349 0.041651 0.302087 1\n Co Co15 1 0.958349 0.541651 0.427087 1\n Co Co16 1 0.708349 0.291651 0.489587 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.49342937\n_cell_length_b 6.41068274\n_cell_length_c 23.62360798\n_cell_angle_alpha 93.68126035\n_cell_angle_beta 89.99999428\n_cell_angle_gamma 67.11089261\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co16\n_cell_volume 347.034138752\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.539670 0.960330 0.198198 1\n Co Co2 1 0.790958 0.209042 0.135914 1\n Co Co3 1 0.282155 0.717845 0.016204 1\n Co Co4 1 0.046526 0.453474 0.070645 1\n Co Co5 1 0.210451 0.789549 0.114643 1\n Co Co6 1 0.453107 0.046893 0.053383 1\n Co Co7 1 0.959708 0.540292 0.175973 1\n Co Co8 1 0.707889 0.292111 0.240016 1\n Co Co9 1 0.546893 0.953107 0.446617 1\n Co Co10 1 0.789549 0.210451 0.385357 1\n Co Co11 1 0.292111 0.707889 0.259984 1\n Co Co12 1 0.040292 0.459708 0.324027 1\n Co Co13 1 0.209042 0.790958 0.364086 1\n Co Co14 1 0.460330 0.039670 0.301802 1\n Co Co15 1 0.953474 0.546526 0.429355 1\n Co Co16 1 0.717845 0.282155 0.483796 1\n", "surface_energy": 2.5411397391621815, "surface_energy_EV_PER_ANG2": 0.1586054747400737, "tasks": { "OUC": 165, "slab": 633 } }, { "area_fraction": 0.31571300200973057, "initial_structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.49280659\n_cell_length_b 4.74010212\n_cell_length_c 25.91866520\n_cell_angle_alpha 117.10759296\n_cell_angle_beta 90.00000114\n_cell_angle_gamma 74.75490541\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co12\n_cell_volume 260.451547357\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.625000 0.750000 0.118047 1\n Co Co2 1 0.125000 0.750000 0.034714 1\n Co Co3 1 0.375000 0.250000 0.048620 1\n Co Co4 1 0.875000 0.250000 0.131953 1\n Co Co5 1 0.625000 0.750000 0.284714 1\n Co Co6 1 0.125000 0.750000 0.201380 1\n Co Co7 1 0.375000 0.250000 0.215286 1\n Co Co8 1 0.875000 0.250000 0.298620 1\n Co Co9 1 0.625000 0.750000 0.451380 1\n Co Co10 1 0.125000 0.750000 0.368047 1\n Co Co11 1 0.375000 0.250000 0.381953 1\n Co Co12 1 0.875000 0.250000 0.465286 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.49280659\n_cell_length_b 4.74010212\n_cell_length_c 25.91866520\n_cell_angle_alpha 117.10759296\n_cell_angle_beta 90.00000114\n_cell_angle_gamma 74.75490541\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co12\n_cell_volume 260.451547357\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.625426 0.749149 0.117999 1\n Co Co2 1 0.121859 0.756282 0.036764 1\n Co Co3 1 0.371583 0.256834 0.049144 1\n Co Co4 1 0.877150 0.245701 0.130717 1\n Co Co5 1 0.624346 0.751308 0.285015 1\n Co Co6 1 0.124526 0.750949 0.201652 1\n Co Co7 1 0.375654 0.248692 0.214985 1\n Co Co8 1 0.875474 0.249051 0.298348 1\n Co Co9 1 0.628417 0.743166 0.450856 1\n Co Co10 1 0.122850 0.754299 0.369283 1\n Co Co11 1 0.374574 0.250851 0.382001 1\n Co Co12 1 0.878141 0.243718 0.463236 1\n", "surface_energy": 2.4023766776447424, "surface_energy_EV_PER_ANG2": 0.1499445652634403, "tasks": { "OUC": 160, "slab": 195 } }, { "area_fraction": 0.265340715553919, "initial_structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.49370535\n_cell_length_b 4.02697100\n_cell_length_c 24.93705478\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99998716\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co10\n_cell_volume 216.87000375\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.333333 0.750000 0.066667 1\n Co Co2 1 0.666667 0.250000 0.033333 1\n Co Co3 1 0.333333 0.750000 0.166667 1\n Co Co4 1 0.666667 0.250000 0.133333 1\n Co Co5 1 0.333333 0.750000 0.266667 1\n Co Co6 1 0.666667 0.250000 0.233333 1\n Co Co7 1 0.333333 0.750000 0.366667 1\n Co Co8 1 0.666667 0.250000 0.333333 1\n Co Co9 1 0.333333 0.750000 0.466667 1\n Co Co10 1 0.666667 0.250000 0.433333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.49370535\n_cell_length_b 4.02697100\n_cell_length_c 24.93705478\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99998716\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co10\n_cell_volume 216.87000375\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.328438 0.750000 0.065688 1\n Co Co2 1 0.684292 0.250000 0.036858 1\n Co Co3 1 0.330971 0.750000 0.166195 1\n Co Co4 1 0.665808 0.250000 0.133161 1\n Co Co5 1 0.331305 0.750000 0.266261 1\n Co Co6 1 0.668695 0.250000 0.233739 1\n Co Co7 1 0.334192 0.750000 0.366839 1\n Co Co8 1 0.669029 0.250000 0.333805 1\n Co Co9 1 0.315708 0.750000 0.463142 1\n Co Co10 1 0.671562 0.250000 0.434312 1\n", "surface_energy": 2.2570363031456595, "surface_energy_EV_PER_ANG2": 0.14087313218124098, "tasks": { "OUC": 159, "slab": 1274 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.59708440\n_cell_length_b 4.73884576\n_cell_length_c 24.22893842\n_cell_angle_alpha 87.56952559\n_cell_angle_beta 89.98094338\n_cell_angle_gamma 66.54061939\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co32\n_cell_volume 694.110887457\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.854166 0.010417 0.380208 1\n Co Co2 1 0.854166 0.510417 0.130208 1\n Co Co3 1 0.479166 0.072917 0.411458 1\n Co Co4 1 0.479166 0.572917 0.161458 1\n Co Co5 1 0.229166 0.947917 0.348958 1\n Co Co6 1 0.229166 0.447917 0.098958 1\n Co Co7 1 0.104166 0.135417 0.442708 1\n Co Co8 1 0.104166 0.635417 0.192708 1\n Co Co9 1 0.729166 0.197917 0.473958 1\n Co Co10 1 0.729166 0.697917 0.223958 1\n Co Co11 1 0.354166 0.760417 0.255208 1\n Co Co12 1 0.354166 0.260417 0.005208 1\n Co Co13 1 0.979166 0.822917 0.286458 1\n Co Co14 1 0.979166 0.322917 0.036458 1\n Co Co15 1 0.604166 0.885417 0.317708 1\n Co Co16 1 0.604166 0.385417 0.067708 1\n Co Co17 1 0.520834 0.427083 0.338542 1\n Co Co18 1 0.520834 0.927083 0.088542 1\n Co Co19 1 0.145834 0.489583 0.369792 1\n Co Co20 1 0.145834 0.989583 0.119792 1\n Co Co21 1 0.895834 0.364583 0.307292 1\n Co Co22 1 0.895834 0.864583 0.057292 1\n Co Co23 1 0.770834 0.552083 0.401042 1\n Co Co24 1 0.770834 0.052083 0.151042 1\n Co Co25 1 0.395834 0.614583 0.432292 1\n Co Co26 1 0.395834 0.114583 0.182292 1\n Co Co27 1 0.020834 0.677083 0.463542 1\n Co Co28 1 0.020834 0.177083 0.213542 1\n Co Co29 1 0.645834 0.739583 0.494792 1\n Co Co30 1 0.645834 0.239583 0.244792 1\n Co Co31 1 0.270834 0.302083 0.276042 1\n Co Co32 1 0.270834 0.802083 0.026042 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.59708440\n_cell_length_b 4.73884576\n_cell_length_c 24.22893842\n_cell_angle_alpha 87.56952559\n_cell_angle_beta 89.98094338\n_cell_angle_gamma 66.54061939\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co32\n_cell_volume 694.110887457\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.855374 0.008506 0.380708 1\n Co Co2 1 0.853341 0.511655 0.130322 1\n Co Co3 1 0.476974 0.074778 0.413689 1\n Co Co4 1 0.480123 0.571318 0.161351 1\n Co Co5 1 0.229653 0.946403 0.349893 1\n Co Co6 1 0.230184 0.447354 0.099947 1\n Co Co7 1 0.099383 0.141813 0.443080 1\n Co Co8 1 0.104141 0.634803 0.193277 1\n Co Co9 1 0.726015 0.202218 0.470766 1\n Co Co10 1 0.729059 0.698475 0.224048 1\n Co Co11 1 0.354482 0.759471 0.255469 1\n Co Co12 1 0.337674 0.269462 0.010417 1\n Co Co13 1 0.979181 0.822916 0.286627 1\n Co Co14 1 0.978694 0.322608 0.039010 1\n Co Co15 1 0.603474 0.886984 0.318042 1\n Co Co16 1 0.609730 0.379575 0.066346 1\n Co Co17 1 0.519877 0.428681 0.338649 1\n Co Co18 1 0.523026 0.925222 0.086311 1\n Co Co19 1 0.146659 0.488345 0.369678 1\n Co Co20 1 0.144626 0.991494 0.119292 1\n Co Co21 1 0.895859 0.365197 0.306723 1\n Co Co22 1 0.900617 0.858187 0.056920 1\n Co Co23 1 0.769816 0.552646 0.400053 1\n Co Co24 1 0.770347 0.053597 0.150107 1\n Co Co25 1 0.390270 0.620425 0.433654 1\n Co Co26 1 0.396526 0.113016 0.181958 1\n Co Co27 1 0.021306 0.677392 0.460990 1\n Co Co28 1 0.020819 0.177084 0.213373 1\n Co Co29 1 0.662326 0.730538 0.489583 1\n Co Co30 1 0.645518 0.240529 0.244531 1\n Co Co31 1 0.270941 0.301525 0.275952 1\n Co Co32 1 0.273985 0.797782 0.029234 1\n", "surface_energy": 2.6252915577785894, "surface_energy_EV_PER_ANG2": 0.16385781837793142, "tasks": { "OUC": 164, "slab": 1281 } }, { "area_fraction": 0.003359159743076726, "initial_structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32035300\n_cell_length_b 4.73903996\n_cell_length_c 24.93072100\n_cell_angle_alpha 105.25027022\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.88191543\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co20\n_cell_volume 434.034340924\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.458300 0.750000 0.087500 1\n Co Co2 1 0.958300 0.750000 0.037500 1\n Co Co3 1 0.041700 0.250000 0.062500 1\n Co Co4 1 0.541700 0.250000 0.012500 1\n Co Co5 1 0.458300 0.750000 0.187500 1\n Co Co6 1 0.958300 0.750000 0.137500 1\n Co Co7 1 0.041700 0.250000 0.162500 1\n Co Co8 1 0.541700 0.250000 0.112500 1\n Co Co9 1 0.458300 0.750000 0.287500 1\n Co Co10 1 0.958300 0.750000 0.237500 1\n Co Co11 1 0.041700 0.250000 0.262500 1\n Co Co12 1 0.541700 0.250000 0.212500 1\n Co Co13 1 0.458300 0.750000 0.387500 1\n Co Co14 1 0.958300 0.750000 0.337500 1\n Co Co15 1 0.041700 0.250000 0.362500 1\n Co Co16 1 0.541700 0.250000 0.312500 1\n Co Co17 1 0.458300 0.750000 0.487500 1\n Co Co18 1 0.958300 0.750000 0.437500 1\n Co Co19 1 0.041700 0.250000 0.462500 1\n Co Co20 1 0.541700 0.250000 0.412500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32035300\n_cell_length_b 4.73903996\n_cell_length_c 24.93072100\n_cell_angle_alpha 105.25027022\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.88191543\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co20\n_cell_volume 434.034340924\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.462169 0.745595 0.084203 1\n Co Co2 1 0.961030 0.761065 0.040115 1\n Co Co3 1 0.042349 0.251993 0.061254 1\n Co Co4 1 0.525841 0.245949 0.018103 1\n Co Co5 1 0.457193 0.751858 0.186944 1\n Co Co6 1 0.956742 0.750557 0.137231 1\n Co Co7 1 0.041304 0.251510 0.162192 1\n Co Co8 1 0.537486 0.255296 0.113519 1\n Co Co9 1 0.458785 0.748941 0.287017 1\n Co Co10 1 0.958762 0.748848 0.237334 1\n Co Co11 1 0.041238 0.251152 0.262666 1\n Co Co12 1 0.541215 0.251059 0.212983 1\n Co Co13 1 0.462514 0.744704 0.386481 1\n Co Co14 1 0.958696 0.748490 0.337808 1\n Co Co15 1 0.043258 0.249443 0.362769 1\n Co Co16 1 0.542807 0.248142 0.313056 1\n Co Co17 1 0.474159 0.754051 0.481897 1\n Co Co18 1 0.957650 0.748007 0.438746 1\n Co Co19 1 0.038970 0.238935 0.459885 1\n Co Co20 1 0.537831 0.254405 0.415797 1\n", "surface_energy": 2.616127256449609, "surface_energy_EV_PER_ANG2": 0.16328582765245359, "tasks": { "OUC": 161, "slab": 196 } }, { "area_fraction": 0.06345422937208736, "initial_structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32006522\n_cell_length_b 4.73804601\n_cell_length_c 25.63549077\n_cell_angle_alpha 82.81648747\n_cell_angle_beta 89.99999671\n_cell_angle_gamma 90.00000008\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co24\n_cell_volume 520.605638289\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.166591 0.000000 0.062500 1\n Co Co2 1 0.666591 0.833333 0.104167 1\n Co Co3 1 0.166591 0.333333 0.229167 1\n Co Co4 1 0.166591 0.666667 0.145833 1\n Co Co5 1 0.666591 0.166667 0.020833 1\n Co Co6 1 0.666591 0.500000 0.187500 1\n Co Co7 1 0.333409 0.166667 0.145833 1\n Co Co8 1 0.833409 0.000000 0.187500 1\n Co Co9 1 0.333409 0.500000 0.062500 1\n Co Co10 1 0.333409 0.833333 0.229167 1\n Co Co11 1 0.833409 0.333333 0.104167 1\n Co Co12 1 0.833409 0.666667 0.020833 1\n Co Co13 1 0.166591 0.000000 0.312500 1\n Co Co14 1 0.666591 0.833333 0.354167 1\n Co Co15 1 0.166591 0.333333 0.479167 1\n Co Co16 1 0.166591 0.666667 0.395833 1\n Co Co17 1 0.666591 0.166667 0.270833 1\n Co Co18 1 0.666591 0.500000 0.437500 1\n Co Co19 1 0.333409 0.166667 0.395833 1\n Co Co20 1 0.833409 0.000000 0.437500 1\n Co Co21 1 0.333409 0.500000 0.312500 1\n Co Co22 1 0.333409 0.833333 0.479167 1\n Co Co23 1 0.833409 0.333333 0.354167 1\n Co Co24 1 0.833409 0.666667 0.270833 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32006522\n_cell_length_b 4.73804601\n_cell_length_c 25.63549077\n_cell_angle_alpha 82.81648747\n_cell_angle_beta 89.99999671\n_cell_angle_gamma 90.00000008\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co24\n_cell_volume 520.605638289\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.170031 0.011982 0.060651 1\n Co Co2 1 0.667942 0.830691 0.104598 1\n Co Co3 1 0.166948 0.334087 0.228678 1\n Co Co4 1 0.167885 0.669481 0.144961 1\n Co Co5 1 0.663454 0.157313 0.024963 1\n Co Co6 1 0.667476 0.499297 0.188030 1\n Co Co7 1 0.332115 0.169481 0.144961 1\n Co Co8 1 0.832524 0.999297 0.188030 1\n Co Co9 1 0.329969 0.511982 0.060651 1\n Co Co10 1 0.333052 0.834087 0.228678 1\n Co Co11 1 0.832058 0.330691 0.104598 1\n Co Co12 1 0.836546 0.657313 0.024963 1\n Co Co13 1 0.167476 0.000703 0.311970 1\n Co Co14 1 0.667885 0.830519 0.355039 1\n Co Co15 1 0.163454 0.342687 0.475037 1\n Co Co16 1 0.167942 0.669309 0.395402 1\n Co Co17 1 0.666948 0.165913 0.271322 1\n Co Co18 1 0.670031 0.488018 0.439349 1\n Co Co19 1 0.332058 0.169309 0.395402 1\n Co Co20 1 0.829969 0.988018 0.439349 1\n Co Co21 1 0.332524 0.500703 0.311970 1\n Co Co22 1 0.336546 0.842687 0.475037 1\n Co Co23 1 0.832115 0.330519 0.355039 1\n Co Co24 1 0.833052 0.665913 0.271322 1\n", "surface_energy": 2.5858452525490208, "surface_energy_EV_PER_ANG2": 0.16139577354377355, "tasks": { "OUC": 163, "slab": 638 } } ], "weighted_surface_energy": 2.338811231624231, "weighted_surface_energy_EV_PER_ANG2": 0.14597712199860366 }, { "e_above_hull": 0, "material_id": "mp-79", "polymorph": 0, "pretty_formula": "Zn", "shape_factor": 5.836111623367068, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.19869832500833273, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03691300\n_cell_length_b 4.56831700\n_cell_length_c 21.20319700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn\n_chemical_formula_sum Zn16\n_cell_volume 487.890127709\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.750000 0.333368 0.000000 1\n Zn Zn2 1 0.750000 0.833368 0.062500 1\n Zn Zn3 1 0.250000 0.666632 0.000000 1\n Zn Zn4 1 0.250000 0.166632 0.062500 1\n Zn Zn5 1 0.750000 0.333368 0.125000 1\n Zn Zn6 1 0.750000 0.833368 0.187500 1\n Zn Zn7 1 0.250000 0.666632 0.125000 1\n Zn Zn8 1 0.250000 0.166632 0.187500 1\n Zn Zn9 1 0.750000 0.333368 0.250000 1\n Zn Zn10 1 0.750000 0.833368 0.312500 1\n Zn Zn11 1 0.250000 0.666632 0.250000 1\n Zn Zn12 1 0.250000 0.166632 0.312500 1\n Zn Zn13 1 0.750000 0.333368 0.375000 1\n Zn Zn14 1 0.750000 0.833368 0.437500 1\n Zn Zn15 1 0.250000 0.666632 0.375000 1\n Zn Zn16 1 0.250000 0.166632 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03691300\n_cell_length_b 4.56831700\n_cell_length_c 21.20319700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn\n_chemical_formula_sum Zn16\n_cell_volume 487.890127709\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.750000 0.377768 0.997388 1\n Zn Zn2 1 0.750000 0.868057 0.053437 1\n Zn Zn3 1 0.250000 0.622232 0.997388 1\n Zn Zn4 1 0.250000 0.131943 0.053437 1\n Zn Zn5 1 0.750000 0.355801 0.124269 1\n Zn Zn6 1 0.750000 0.854268 0.185650 1\n Zn Zn7 1 0.250000 0.644199 0.124269 1\n Zn Zn8 1 0.250000 0.145732 0.185650 1\n Zn Zn9 1 0.750000 0.354268 0.251850 1\n Zn Zn10 1 0.750000 0.855801 0.313231 1\n Zn Zn11 1 0.250000 0.645732 0.251850 1\n Zn Zn12 1 0.250000 0.144199 0.313231 1\n Zn Zn13 1 0.750000 0.368057 0.384063 1\n Zn Zn14 1 0.750000 0.877768 0.440112 1\n Zn Zn15 1 0.250000 0.631943 0.384063 1\n Zn Zn16 1 0.250000 0.122232 0.440112 1\n", "surface_energy": 0.9208663935043467, "surface_energy_EV_PER_ANG2": 0.05747596216888523, "tasks": { "OUC": 175, "slab": 193 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.99382900\n_cell_length_b 7.00939255\n_cell_length_c 21.20770200\n_cell_angle_alpha 79.09969358\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn\n_chemical_formula_sum Zn24\n_cell_volume 728.954536078\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.750000 0.555470 0.027783 1\n Zn Zn2 1 0.750000 0.222136 0.111117 1\n Zn Zn3 1 0.750000 0.888803 0.069450 1\n Zn Zn4 1 0.250000 0.777864 0.013883 1\n Zn Zn5 1 0.250000 0.444530 0.097217 1\n Zn Zn6 1 0.250000 0.111197 0.055550 1\n Zn Zn7 1 0.750000 0.555470 0.152783 1\n Zn Zn8 1 0.750000 0.222136 0.236117 1\n Zn Zn9 1 0.750000 0.888803 0.194450 1\n Zn Zn10 1 0.250000 0.777864 0.138883 1\n Zn Zn11 1 0.250000 0.444530 0.222217 1\n Zn Zn12 1 0.250000 0.111197 0.180550 1\n Zn Zn13 1 0.750000 0.555470 0.277783 1\n Zn Zn14 1 0.750000 0.222136 0.361117 1\n Zn Zn15 1 0.750000 0.888803 0.319450 1\n Zn Zn16 1 0.250000 0.777864 0.263883 1\n Zn Zn17 1 0.250000 0.444530 0.347217 1\n Zn Zn18 1 0.250000 0.111197 0.305550 1\n Zn Zn19 1 0.750000 0.555470 0.402783 1\n Zn Zn20 1 0.750000 0.222136 0.486117 1\n Zn Zn21 1 0.750000 0.888803 0.444450 1\n Zn Zn22 1 0.250000 0.777864 0.388883 1\n Zn Zn23 1 0.250000 0.444530 0.472217 1\n Zn Zn24 1 0.250000 0.111197 0.430550 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.99382900\n_cell_length_b 7.00939255\n_cell_length_c 21.20770200\n_cell_angle_alpha 79.09969358\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn\n_chemical_formula_sum Zn24\n_cell_volume 728.954536078\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.750000 0.611097 0.022391 1\n Zn Zn2 1 0.750000 0.258627 0.092354 1\n Zn Zn3 1 0.750000 0.952734 0.044105 1\n Zn Zn4 1 0.250000 0.783255 0.019021 1\n Zn Zn5 1 0.250000 0.443693 0.092400 1\n Zn Zn6 1 0.250000 0.106085 0.060291 1\n Zn Zn7 1 0.750000 0.575785 0.147364 1\n Zn Zn8 1 0.750000 0.236541 0.225660 1\n Zn Zn9 1 0.750000 0.911262 0.181291 1\n Zn Zn10 1 0.250000 0.761893 0.147801 1\n Zn Zn11 1 0.250000 0.426003 0.227710 1\n Zn Zn12 1 0.250000 0.100719 0.186346 1\n Zn Zn13 1 0.750000 0.573997 0.272290 1\n Zn Zn14 1 0.750000 0.238107 0.352199 1\n Zn Zn15 1 0.750000 0.899281 0.313654 1\n Zn Zn16 1 0.250000 0.763459 0.274340 1\n Zn Zn17 1 0.250000 0.424215 0.352637 1\n Zn Zn18 1 0.250000 0.088738 0.318709 1\n Zn Zn19 1 0.750000 0.556307 0.407600 1\n Zn Zn20 1 0.750000 0.216745 0.480979 1\n Zn Zn21 1 0.750000 0.893915 0.439709 1\n Zn Zn22 1 0.250000 0.741373 0.407646 1\n Zn Zn23 1 0.250000 0.388903 0.477609 1\n Zn Zn24 1 0.250000 0.047267 0.455895 1\n", "surface_energy": 0.8056141590527848, "surface_energy_EV_PER_ANG2": 0.05028248316482578, "tasks": { "OUC": 177, "slab": 191 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.65716304\n_cell_length_b 10.33397767\n_cell_length_c 27.47409520\n_cell_angle_alpha 102.80017596\n_cell_angle_beta 90.00001879\n_cell_angle_gamma 82.61335132\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn\n_chemical_formula_sum Zn24\n_cell_volume 729.243070346\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.437500 0.125000 0.038152 1\n Zn Zn2 1 0.187500 0.625000 0.079819 1\n Zn Zn3 1 0.937500 0.125000 0.121485 1\n Zn Zn4 1 0.687500 0.625000 0.163152 1\n Zn Zn5 1 0.812500 0.375000 0.086848 1\n Zn Zn6 1 0.562500 0.875000 0.128515 1\n Zn Zn7 1 0.312500 0.375000 0.003515 1\n Zn Zn8 1 0.062500 0.875000 0.045181 1\n Zn Zn9 1 0.437500 0.125000 0.204819 1\n Zn Zn10 1 0.187500 0.625000 0.246485 1\n Zn Zn11 1 0.937500 0.125000 0.288152 1\n Zn Zn12 1 0.687500 0.625000 0.329819 1\n Zn Zn13 1 0.812500 0.375000 0.253515 1\n Zn Zn14 1 0.562500 0.875000 0.295181 1\n Zn Zn15 1 0.312500 0.375000 0.170181 1\n Zn Zn16 1 0.062500 0.875000 0.211848 1\n Zn Zn17 1 0.437500 0.125000 0.371485 1\n Zn Zn18 1 0.187500 0.625000 0.413152 1\n Zn Zn19 1 0.937500 0.125000 0.454819 1\n Zn Zn20 1 0.687500 0.625000 0.496485 1\n Zn Zn21 1 0.812500 0.375000 0.420181 1\n Zn Zn22 1 0.562500 0.875000 0.461848 1\n Zn Zn23 1 0.312500 0.375000 0.336848 1\n Zn Zn24 1 0.062500 0.875000 0.378515 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.65716304\n_cell_length_b 10.33397767\n_cell_length_c 27.47409520\n_cell_angle_alpha 102.80017596\n_cell_angle_beta 90.00001879\n_cell_angle_gamma 82.61335132\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn\n_chemical_formula_sum Zn24\n_cell_volume 729.243070346\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.436237 0.127525 0.036708 1\n Zn Zn2 1 0.227301 0.545398 0.064335 1\n Zn Zn3 1 0.928438 0.143124 0.142985 1\n Zn Zn4 1 0.693290 0.613420 0.161846 1\n Zn Zn5 1 0.829257 0.341486 0.088020 1\n Zn Zn6 1 0.615135 0.769730 0.095465 1\n Zn Zn7 1 0.336736 0.326528 0.987246 1\n Zn Zn8 1 0.033683 0.932634 0.056507 1\n Zn Zn9 1 0.449285 0.101431 0.223884 1\n Zn Zn10 1 0.172935 0.654130 0.248188 1\n Zn Zn11 1 0.932129 0.135743 0.315957 1\n Zn Zn12 1 0.697909 0.604182 0.324110 1\n Zn Zn13 1 0.827065 0.345870 0.251812 1\n Zn Zn14 1 0.550715 0.898569 0.276116 1\n Zn Zn15 1 0.302091 0.395818 0.175890 1\n Zn Zn16 1 0.067872 0.864257 0.184043 1\n Zn Zn17 1 0.384865 0.230270 0.404535 1\n Zn Zn18 1 0.170743 0.658514 0.411980 1\n Zn Zn19 1 0.966317 0.067366 0.443493 1\n Zn Zn20 1 0.663264 0.673472 0.512754 1\n Zn Zn21 1 0.772699 0.454602 0.435665 1\n Zn Zn22 1 0.563763 0.872475 0.463292 1\n Zn Zn23 1 0.306710 0.386580 0.338154 1\n Zn Zn24 1 0.071562 0.856876 0.357015 1\n", "surface_energy": 0.8114213841921148, "surface_energy_EV_PER_ANG2": 0.05064494166561237, "tasks": { "OUC": 183, "slab": 1285 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57904800\n_cell_length_b 10.33350030\n_cell_length_c 21.25762700\n_cell_angle_alpha 97.38709375\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 77.19913270\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn\n_chemical_formula_sum Zn32\n_cell_volume 972.297005444\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.612938 0.600479 0.032822 1\n Zn Zn2 1 0.069427 0.163058 0.091511 1\n Zn Zn3 1 0.530225 0.217070 0.030985 1\n Zn Zn4 1 0.042740 0.721785 0.033857 1\n Zn Zn5 1 0.425393 0.873235 0.072917 1\n Zn Zn6 1 0.705735 0.411679 0.105847 1\n Zn Zn7 1 0.178917 0.455015 0.039857 1\n Zn Zn8 1 0.850787 0.976675 0.032907 1\n Zn Zn9 1 0.813970 0.614850 0.205105 1\n Zn Zn10 1 0.073076 0.106182 0.217268 1\n Zn Zn11 1 0.568947 0.117102 0.154454 1\n Zn Zn12 1 0.298320 0.636728 0.146761 1\n Zn Zn13 1 0.441818 0.864008 0.214593 1\n Zn Zn14 1 0.702430 0.358047 0.227754 1\n Zn Zn15 1 0.210167 0.375709 0.165422 1\n Zn Zn16 1 0.924454 0.872114 0.151445 1\n Zn Zn17 1 0.789833 0.624291 0.334578 1\n Zn Zn18 1 0.075546 0.127886 0.348556 1\n Zn Zn19 1 0.558182 0.135992 0.285407 1\n Zn Zn20 1 0.297570 0.641953 0.272246 1\n Zn Zn21 1 0.431053 0.882898 0.345546 1\n Zn Zn22 1 0.701680 0.363272 0.353239 1\n Zn Zn23 1 0.186030 0.385150 0.294895 1\n Zn Zn24 1 0.926924 0.893818 0.282732 1\n Zn Zn25 1 0.821083 0.544985 0.460143 1\n Zn Zn26 1 0.149213 0.023325 0.467092 1\n Zn Zn27 1 0.574607 0.126765 0.427082 1\n Zn Zn28 1 0.294265 0.588321 0.394153 1\n Zn Zn29 1 0.469775 0.782930 0.469016 1\n Zn Zn30 1 0.957260 0.278215 0.466143 1\n Zn Zn31 1 0.387062 0.399521 0.467178 1\n Zn Zn32 1 0.930573 0.836942 0.408489 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57904800\n_cell_length_b 10.33350030\n_cell_length_c 21.25762700\n_cell_angle_alpha 97.38709375\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 77.19913270\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn\n_chemical_formula_sum Zn32\n_cell_volume 972.297005444\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.613178 0.600483 0.032817 1\n Zn Zn2 1 0.069496 0.163033 0.091485 1\n Zn Zn3 1 0.530346 0.217167 0.030966 1\n Zn Zn4 1 0.042675 0.721880 0.033877 1\n Zn Zn5 1 0.425373 0.873211 0.072923 1\n Zn Zn6 1 0.705800 0.411646 0.105866 1\n Zn Zn7 1 0.178880 0.455053 0.039838 1\n Zn Zn8 1 0.851023 0.976591 0.032959 1\n Zn Zn9 1 0.814203 0.614934 0.205083 1\n Zn Zn10 1 0.072731 0.106271 0.217281 1\n Zn Zn11 1 0.569011 0.117138 0.154421 1\n Zn Zn12 1 0.298272 0.636726 0.146822 1\n Zn Zn13 1 0.441318 0.864028 0.214588 1\n Zn Zn14 1 0.702645 0.357963 0.227760 1\n Zn Zn15 1 0.210095 0.375805 0.165422 1\n Zn Zn16 1 0.924824 0.872153 0.151415 1\n Zn Zn17 1 0.789905 0.624195 0.334578 1\n Zn Zn18 1 0.075176 0.127847 0.348585 1\n Zn Zn19 1 0.558682 0.135972 0.285412 1\n Zn Zn20 1 0.297355 0.642037 0.272240 1\n Zn Zn21 1 0.430989 0.882862 0.345579 1\n Zn Zn22 1 0.701728 0.363274 0.353178 1\n Zn Zn23 1 0.185797 0.385066 0.294917 1\n Zn Zn24 1 0.927269 0.893729 0.282719 1\n Zn Zn25 1 0.821120 0.544947 0.460162 1\n Zn Zn26 1 0.148977 0.023409 0.467040 1\n Zn Zn27 1 0.574627 0.126789 0.427076 1\n Zn Zn28 1 0.294200 0.588354 0.394134 1\n Zn Zn29 1 0.469654 0.782833 0.469035 1\n Zn Zn30 1 0.957325 0.278120 0.466123 1\n Zn Zn31 1 0.386822 0.399517 0.467183 1\n Zn Zn32 1 0.930504 0.836967 0.408515 1\n", "surface_energy": 0.8322739975992377, "surface_energy_EV_PER_ANG2": 0.05194645948379358, "tasks": { "OUC": 173, "slab": 641 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.63908065\n_cell_length_b 6.76664547\n_cell_length_c 20.66784977\n_cell_angle_alpha 84.07041388\n_cell_angle_beta 88.23642285\n_cell_angle_gamma 68.13902878\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn\n_chemical_formula_sum Zn24\n_cell_volume 727.984629493\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.010293 0.805655 0.934019 1\n Zn Zn2 1 0.385293 0.472321 0.892352 1\n Zn Zn3 1 0.635293 0.138988 0.975686 1\n Zn Zn4 1 0.489707 0.861012 0.899314 1\n Zn Zn5 1 0.739707 0.527679 0.982648 1\n Zn Zn6 1 0.114707 0.194345 0.940981 1\n Zn Zn7 1 0.135293 0.805655 0.809019 1\n Zn Zn8 1 0.510293 0.472321 0.767352 1\n Zn Zn9 1 0.760293 0.138988 0.850686 1\n Zn Zn10 1 0.614707 0.861012 0.774314 1\n Zn Zn11 1 0.864707 0.527679 0.857648 1\n Zn Zn12 1 0.239707 0.194345 0.815981 1\n Zn Zn13 1 0.260293 0.805655 0.684019 1\n Zn Zn14 1 0.635293 0.472321 0.642352 1\n Zn Zn15 1 0.885293 0.138988 0.725686 1\n Zn Zn16 1 0.739707 0.861012 0.649314 1\n Zn Zn17 1 0.989707 0.527679 0.732648 1\n Zn Zn18 1 0.364707 0.194345 0.690981 1\n Zn Zn19 1 0.385293 0.805655 0.559019 1\n Zn Zn20 1 0.760293 0.472321 0.517352 1\n Zn Zn21 1 0.010293 0.138988 0.600686 1\n Zn Zn22 1 0.864707 0.861012 0.524314 1\n Zn Zn23 1 0.114707 0.527679 0.607648 1\n Zn Zn24 1 0.489707 0.194345 0.565981 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.63908065\n_cell_length_b 6.76664547\n_cell_length_c 20.66784977\n_cell_angle_alpha 84.07041388\n_cell_angle_beta 88.23642285\n_cell_angle_gamma 68.13902878\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn\n_chemical_formula_sum Zn24\n_cell_volume 727.984629493\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.956565 0.807576 0.919058 1\n Zn Zn2 1 0.353128 0.486541 0.881283 1\n Zn Zn3 1 0.549343 0.105783 0.962741 1\n Zn Zn4 1 0.458554 0.797250 0.920727 1\n Zn Zn5 1 0.660728 0.416521 0.983922 1\n Zn Zn6 1 0.072853 0.117307 0.960244 1\n Zn Zn7 1 0.169109 0.847698 0.797067 1\n Zn Zn8 1 0.500947 0.503052 0.753226 1\n Zn Zn9 1 0.771611 0.177106 0.837946 1\n Zn Zn10 1 0.670425 0.849149 0.792256 1\n Zn Zn11 1 0.879442 0.494499 0.874735 1\n Zn Zn12 1 0.279480 0.172424 0.833650 1\n Zn Zn13 1 0.220520 0.827576 0.666350 1\n Zn Zn14 1 0.620558 0.505501 0.625265 1\n Zn Zn15 1 0.829575 0.150851 0.707744 1\n Zn Zn16 1 0.728389 0.822894 0.662054 1\n Zn Zn17 1 0.999053 0.496948 0.746774 1\n Zn Zn18 1 0.330891 0.152302 0.702933 1\n Zn Zn19 1 0.427147 0.882693 0.539756 1\n Zn Zn20 1 0.839272 0.583479 0.516078 1\n Zn Zn21 1 0.041446 0.202750 0.579273 1\n Zn Zn22 1 0.950657 0.894217 0.537259 1\n Zn Zn23 1 0.146872 0.513459 0.618717 1\n Zn Zn24 1 0.543435 0.192424 0.580942 1\n", "surface_energy": 0.8359544033063889, "surface_energy_EV_PER_ANG2": 0.05217617235059219, "tasks": { "OUC": 176, "slab": 194 } }, { "area_fraction": 0.4317526677545528, "initial_structure": "# generated using pymatgen\ndata_Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.66131974\n_cell_length_b 2.66131974\n_cell_length_c 29.51522400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00004315\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn\n_chemical_formula_sum Zn6\n_cell_volume 181.038372055\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.333333 0.666667 0.041667 1\n Zn Zn2 1 0.666667 0.333333 0.125000 1\n Zn Zn3 1 0.333333 0.666667 0.208333 1\n Zn Zn4 1 0.666667 0.333333 0.291667 1\n Zn Zn5 1 0.333333 0.666667 0.375000 1\n Zn Zn6 1 0.666667 0.333333 0.458333 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.66131974\n_cell_length_b 2.66131974\n_cell_length_c 29.51522400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00004315\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn\n_chemical_formula_sum Zn6\n_cell_volume 181.038372055\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.333333 0.666667 0.045359 1\n Zn Zn2 1 0.666667 0.333333 0.129072 1\n Zn Zn3 1 0.333333 0.666667 0.209509 1\n Zn Zn4 1 0.666667 0.333333 0.290491 1\n Zn Zn5 1 0.333333 0.666667 0.370928 1\n Zn Zn6 1 0.666667 0.333333 0.454641 1\n", "surface_energy": 0.34752004206461556, "surface_energy_EV_PER_ANG2": 0.021690495962855404, "tasks": { "OUC": 180, "slab": 185 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.65966882\n_cell_length_b 7.26939376\n_cell_length_c 27.06148620\n_cell_angle_alpha 85.56823435\n_cell_angle_beta 90.00001077\n_cell_angle_gamma 68.53873172\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn\n_chemical_formula_sum Zn16\n_cell_volume 485.253513268\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.208299 0.791701 0.114575 1\n Zn Zn2 1 0.458299 0.041701 0.052075 1\n Zn Zn3 1 0.958299 0.541701 0.177075 1\n Zn Zn4 1 0.708299 0.291701 0.239575 1\n Zn Zn5 1 0.541701 0.958299 0.197925 1\n Zn Zn6 1 0.791701 0.208299 0.135425 1\n Zn Zn7 1 0.291701 0.708299 0.010425 1\n Zn Zn8 1 0.041701 0.458299 0.072925 1\n Zn Zn9 1 0.208299 0.791701 0.364575 1\n Zn Zn10 1 0.458299 0.041701 0.302075 1\n Zn Zn11 1 0.958299 0.541701 0.427075 1\n Zn Zn12 1 0.708299 0.291701 0.489575 1\n Zn Zn13 1 0.541701 0.958299 0.447925 1\n Zn Zn14 1 0.791701 0.208299 0.385425 1\n Zn Zn15 1 0.291701 0.708299 0.260425 1\n Zn Zn16 1 0.041701 0.458299 0.322925 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.65966882\n_cell_length_b 7.26939376\n_cell_length_c 27.06148620\n_cell_angle_alpha 85.56823435\n_cell_angle_beta 90.00001077\n_cell_angle_gamma 68.53873172\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn\n_chemical_formula_sum Zn16\n_cell_volume 485.253513268\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.209158 0.790842 0.116105 1\n Zn Zn2 1 0.433444 0.066556 0.050324 1\n Zn Zn3 1 0.969346 0.530654 0.176573 1\n Zn Zn4 1 0.716750 0.283250 0.241289 1\n Zn Zn5 1 0.533194 0.966806 0.193585 1\n Zn Zn6 1 0.770126 0.229874 0.128750 1\n Zn Zn7 1 0.222523 0.777477 0.009862 1\n Zn Zn8 1 0.019078 0.480922 0.059736 1\n Zn Zn9 1 0.229874 0.770126 0.371250 1\n Zn Zn10 1 0.466806 0.033194 0.306415 1\n Zn Zn11 1 0.980922 0.519078 0.440264 1\n Zn Zn12 1 0.777477 0.222523 0.490138 1\n Zn Zn13 1 0.566556 0.933444 0.449676 1\n Zn Zn14 1 0.790842 0.209158 0.383895 1\n Zn Zn15 1 0.283250 0.716750 0.258711 1\n Zn Zn16 1 0.030654 0.469346 0.323427 1\n", "surface_energy": 0.7068820785485209, "surface_energy_EV_PER_ANG2": 0.04412011111612574, "tasks": { "OUC": 182, "slab": 188 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.65911549\n_cell_length_b 5.60856078\n_cell_length_c 26.59114700\n_cell_angle_alpha 103.71299538\n_cell_angle_beta 60.00001858\n_cell_angle_gamma 76.28698106\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn\n_chemical_formula_sum Zn10\n_cell_volume 302.389625808\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.083334 0.250000 0.058333 1\n Zn Zn2 1 0.916666 0.750000 0.041667 1\n Zn Zn3 1 0.083334 0.250000 0.158333 1\n Zn Zn4 1 0.916666 0.750000 0.141667 1\n Zn Zn5 1 0.083334 0.250000 0.258333 1\n Zn Zn6 1 0.916666 0.750000 0.241667 1\n Zn Zn7 1 0.083334 0.250000 0.358333 1\n Zn Zn8 1 0.916666 0.750000 0.341667 1\n Zn Zn9 1 0.083334 0.250000 0.458333 1\n Zn Zn10 1 0.916666 0.750000 0.441667 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.65911549\n_cell_length_b 5.60856078\n_cell_length_c 26.59114700\n_cell_angle_alpha 103.71299538\n_cell_angle_beta 60.00001858\n_cell_angle_gamma 76.28698106\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn\n_chemical_formula_sum Zn10\n_cell_volume 302.389625808\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.021684 0.277725 0.068084 1\n Zn Zn2 1 0.958651 0.817277 0.026375 1\n Zn Zn3 1 0.016166 0.241203 0.172466 1\n Zn Zn4 1 0.025301 0.746664 0.120384 1\n Zn Zn5 1 0.992566 0.254545 0.276287 1\n Zn Zn6 1 0.007485 0.745445 0.223708 1\n Zn Zn7 1 0.974710 0.253328 0.379615 1\n Zn Zn8 1 0.983807 0.758807 0.327538 1\n Zn Zn9 1 0.041362 0.182725 0.473626 1\n Zn Zn10 1 0.978267 0.722281 0.431918 1\n", "surface_energy": 0.7010484466436934, "surface_energy_EV_PER_ANG2": 0.043756004434598234, "tasks": { "OUC": 179, "slab": 187 } }, { "area_fraction": 0.5682473322454472, "initial_structure": "# generated using pymatgen\ndata_Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.66098286\n_cell_length_b 4.92216800\n_cell_length_c 26.60982500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00001065\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn\n_chemical_formula_sum Zn10\n_cell_volume 301.836117524\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.333333 0.250000 0.033333 1\n Zn Zn2 1 0.666667 0.750000 0.066667 1\n Zn Zn3 1 0.333333 0.250000 0.133333 1\n Zn Zn4 1 0.666667 0.750000 0.166667 1\n Zn Zn5 1 0.333333 0.250000 0.233333 1\n Zn Zn6 1 0.666667 0.750000 0.266667 1\n Zn Zn7 1 0.333333 0.250000 0.333333 1\n Zn Zn8 1 0.666667 0.750000 0.366667 1\n Zn Zn9 1 0.333333 0.250000 0.433333 1\n Zn Zn10 1 0.666667 0.750000 0.466667 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.66098286\n_cell_length_b 4.92216800\n_cell_length_c 26.60982500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00001065\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn\n_chemical_formula_sum Zn10\n_cell_volume 301.836117524\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.299827 0.250000 0.040034 1\n Zn Zn2 1 0.798563 0.750000 0.040288 1\n Zn Zn3 1 0.268487 0.250000 0.146302 1\n Zn Zn4 1 0.766125 0.750000 0.146775 1\n Zn Zn5 1 0.251135 0.250000 0.249773 1\n Zn Zn6 1 0.748865 0.750000 0.250227 1\n Zn Zn7 1 0.233875 0.250000 0.353225 1\n Zn Zn8 1 0.731513 0.750000 0.353698 1\n Zn Zn9 1 0.201437 0.250000 0.459712 1\n Zn Zn10 1 0.700173 0.750000 0.459966 1\n", "surface_energy": 0.5280894312927917, "surface_energy_EV_PER_ANG2": 0.03296075129777156, "tasks": { "OUC": 178, "slab": 1272 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.00370555\n_cell_length_b 5.64909904\n_cell_length_c 26.55704500\n_cell_angle_alpha 103.59489641\n_cell_angle_beta 79.07097978\n_cell_angle_gamma 69.20080658\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn\n_chemical_formula_sum Zn30\n_cell_volume 910.59413604\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.027671 0.249995 0.061116 1\n Zn Zn2 1 0.361004 0.249995 0.094450 1\n Zn Zn3 1 0.694337 0.249995 0.027783 1\n Zn Zn4 1 0.638996 0.750005 0.005550 1\n Zn Zn5 1 0.972329 0.750005 0.038884 1\n Zn Zn6 1 0.305663 0.750005 0.072217 1\n Zn Zn7 1 0.027671 0.249995 0.161116 1\n Zn Zn8 1 0.361004 0.249995 0.194450 1\n Zn Zn9 1 0.694337 0.249995 0.127783 1\n Zn Zn10 1 0.638996 0.750005 0.105550 1\n Zn Zn11 1 0.972329 0.750005 0.138884 1\n Zn Zn12 1 0.305663 0.750005 0.172217 1\n Zn Zn13 1 0.027671 0.249995 0.261116 1\n Zn Zn14 1 0.361004 0.249995 0.294450 1\n Zn Zn15 1 0.694337 0.249995 0.227783 1\n Zn Zn16 1 0.638996 0.750005 0.205550 1\n Zn Zn17 1 0.972329 0.750005 0.238884 1\n Zn Zn18 1 0.305663 0.750005 0.272217 1\n Zn Zn19 1 0.027671 0.249995 0.361116 1\n Zn Zn20 1 0.361004 0.249995 0.394450 1\n Zn Zn21 1 0.694337 0.249995 0.327783 1\n Zn Zn22 1 0.638996 0.750005 0.305550 1\n Zn Zn23 1 0.972329 0.750005 0.338884 1\n Zn Zn24 1 0.305663 0.750005 0.372217 1\n Zn Zn25 1 0.027671 0.249995 0.461116 1\n Zn Zn26 1 0.361004 0.249995 0.494450 1\n Zn Zn27 1 0.694337 0.249995 0.427783 1\n Zn Zn28 1 0.638996 0.750005 0.405550 1\n Zn Zn29 1 0.972329 0.750005 0.438884 1\n Zn Zn30 1 0.305663 0.750005 0.472217 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.00370555\n_cell_length_b 5.64909904\n_cell_length_c 26.55704500\n_cell_angle_alpha 103.59489641\n_cell_angle_beta 79.07097978\n_cell_angle_gamma 69.20080658\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn\n_chemical_formula_sum Zn30\n_cell_volume 910.59413604\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.028291 0.253341 0.062157 1\n Zn Zn2 1 0.354761 0.257189 0.094152 1\n Zn Zn3 1 0.689224 0.282089 0.029821 1\n Zn Zn4 1 0.643772 0.830660 0.009393 1\n Zn Zn5 1 0.989154 0.797223 0.029873 1\n Zn Zn6 1 0.330486 0.734244 0.056559 1\n Zn Zn7 1 0.032723 0.216454 0.162312 1\n Zn Zn8 1 0.355932 0.228446 0.197534 1\n Zn Zn9 1 0.688754 0.230589 0.131258 1\n Zn Zn10 1 0.661068 0.737199 0.101576 1\n Zn Zn11 1 0.999407 0.733766 0.129956 1\n Zn Zn12 1 0.327668 0.725744 0.165454 1\n Zn Zn13 1 0.007877 0.266764 0.266672 1\n Zn Zn14 1 0.333670 0.284505 0.300744 1\n Zn Zn15 1 0.688729 0.227711 0.230927 1\n Zn Zn16 1 0.666330 0.715495 0.199256 1\n Zn Zn17 1 0.992123 0.733236 0.233328 1\n Zn Zn18 1 0.311271 0.772289 0.269073 1\n Zn Zn19 1 0.000593 0.266234 0.370044 1\n Zn Zn20 1 0.338932 0.262801 0.398424 1\n Zn Zn21 1 0.672332 0.274256 0.334546 1\n Zn Zn22 1 0.644068 0.771554 0.302466 1\n Zn Zn23 1 0.967277 0.783546 0.337688 1\n Zn Zn24 1 0.311246 0.769411 0.368742 1\n Zn Zn25 1 0.010846 0.202777 0.470127 1\n Zn Zn26 1 0.356228 0.169340 0.490607 1\n Zn Zn27 1 0.669514 0.265756 0.443441 1\n Zn Zn28 1 0.645239 0.742811 0.405848 1\n Zn Zn29 1 0.971709 0.746659 0.437843 1\n Zn Zn30 1 0.310776 0.717911 0.470179 1\n", "surface_energy": 0.8904189364093319, "surface_energy_EV_PER_ANG2": 0.05557558128358413, "tasks": { "OUC": 174, "slab": 637 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56722100\n_cell_length_b 5.67682500\n_cell_length_c 21.22394400\n_cell_angle_alpha 103.51315689\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 66.27989539\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn\n_chemical_formula_sum Zn16\n_cell_volume 487.107594638\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.041642 0.250000 0.078125 1\n Zn Zn2 1 0.541642 0.250000 0.015625 1\n Zn Zn3 1 0.458358 0.750000 0.109375 1\n Zn Zn4 1 0.958358 0.750000 0.046875 1\n Zn Zn5 1 0.041642 0.250000 0.203125 1\n Zn Zn6 1 0.541642 0.250000 0.140625 1\n Zn Zn7 1 0.458358 0.750000 0.234375 1\n Zn Zn8 1 0.958358 0.750000 0.171875 1\n Zn Zn9 1 0.041642 0.250000 0.328125 1\n Zn Zn10 1 0.541642 0.250000 0.265625 1\n Zn Zn11 1 0.458358 0.750000 0.359375 1\n Zn Zn12 1 0.958358 0.750000 0.296875 1\n Zn Zn13 1 0.041642 0.250000 0.453125 1\n Zn Zn14 1 0.541642 0.250000 0.390625 1\n Zn Zn15 1 0.458358 0.750000 0.484375 1\n Zn Zn16 1 0.958358 0.750000 0.421875 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56722100\n_cell_length_b 5.67682500\n_cell_length_c 21.22394400\n_cell_angle_alpha 103.51315689\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 66.27989539\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn\n_chemical_formula_sum Zn16\n_cell_volume 487.107594638\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.007292 0.275147 0.067006 1\n Zn Zn2 1 0.456403 0.364180 0.021341 1\n Zn Zn3 1 0.459886 0.789186 0.107760 1\n Zn Zn4 1 0.947095 0.808381 0.046051 1\n Zn Zn5 1 0.017856 0.255990 0.201114 1\n Zn Zn6 1 0.515362 0.260362 0.139090 1\n Zn Zn7 1 0.476029 0.751697 0.234203 1\n Zn Zn8 1 0.974701 0.754380 0.171564 1\n Zn Zn9 1 0.025299 0.245620 0.328436 1\n Zn Zn10 1 0.523971 0.248303 0.265797 1\n Zn Zn11 1 0.484638 0.739638 0.360910 1\n Zn Zn12 1 0.982144 0.744010 0.298886 1\n Zn Zn13 1 0.052905 0.191619 0.453949 1\n Zn Zn14 1 0.540114 0.210814 0.392240 1\n Zn Zn15 1 0.543597 0.635820 0.478659 1\n Zn Zn16 1 0.992708 0.724853 0.432994 1\n", "surface_energy": 0.9331723502096207, "surface_energy_EV_PER_ANG2": 0.058244039608819444, "tasks": { "OUC": 171, "slab": 635 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59376062\n_cell_length_b 5.66297186\n_cell_length_c 28.26609457\n_cell_angle_alpha 82.19687645\n_cell_angle_beta 90.00000937\n_cell_angle_gamma 90.00000940\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn\n_chemical_formula_sum Zn24\n_cell_volume 728.514939784\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.666672 0.041667 0.395833 1\n Zn Zn2 1 0.666672 0.541667 0.145833 1\n Zn Zn3 1 0.166672 0.125000 0.437500 1\n Zn Zn4 1 0.166672 0.625000 0.187500 1\n Zn Zn5 1 0.666672 0.875000 0.312500 1\n Zn Zn6 1 0.666672 0.375000 0.062500 1\n Zn Zn7 1 0.666672 0.208333 0.479167 1\n Zn Zn8 1 0.666672 0.708333 0.229167 1\n Zn Zn9 1 0.166672 0.958333 0.354167 1\n Zn Zn10 1 0.166672 0.458333 0.104167 1\n Zn Zn11 1 0.166672 0.791667 0.270833 1\n Zn Zn12 1 0.166672 0.291667 0.020833 1\n Zn Zn13 1 0.833328 0.375000 0.312500 1\n Zn Zn14 1 0.833328 0.875000 0.062500 1\n Zn Zn15 1 0.333328 0.458333 0.354167 1\n Zn Zn16 1 0.333328 0.958333 0.104167 1\n Zn Zn17 1 0.833328 0.708333 0.479167 1\n Zn Zn18 1 0.833328 0.208333 0.229167 1\n Zn Zn19 1 0.833328 0.541667 0.395833 1\n Zn Zn20 1 0.833328 0.041667 0.145833 1\n Zn Zn21 1 0.333328 0.291667 0.270833 1\n Zn Zn22 1 0.333328 0.791667 0.020833 1\n Zn Zn23 1 0.333328 0.625000 0.437500 1\n Zn Zn24 1 0.333328 0.125000 0.187500 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59376062\n_cell_length_b 5.66297186\n_cell_length_c 28.26609457\n_cell_angle_alpha 82.19687645\n_cell_angle_beta 90.00000937\n_cell_angle_gamma 90.00000940\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn\n_chemical_formula_sum Zn24\n_cell_volume 728.514939784\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.663833 0.070876 0.393521 1\n Zn Zn2 1 0.665003 0.547588 0.140193 1\n Zn Zn3 1 0.241334 0.021849 0.462445 1\n Zn Zn4 1 0.154320 0.626595 0.187243 1\n Zn Zn5 1 0.654320 0.873405 0.312757 1\n Zn Zn6 1 0.741334 0.478151 0.037555 1\n Zn Zn7 1 0.746882 0.264214 0.474686 1\n Zn Zn8 1 0.656226 0.703566 0.228574 1\n Zn Zn9 1 0.165003 0.952412 0.359807 1\n Zn Zn10 1 0.163833 0.429123 0.106479 1\n Zn Zn11 1 0.156226 0.796434 0.271426 1\n Zn Zn12 1 0.246882 0.235786 0.025314 1\n Zn Zn13 1 0.845680 0.373405 0.312757 1\n Zn Zn14 1 0.758666 0.978151 0.037555 1\n Zn Zn15 1 0.334997 0.452412 0.359807 1\n Zn Zn16 1 0.336167 0.929123 0.106479 1\n Zn Zn17 1 0.753118 0.764214 0.474686 1\n Zn Zn18 1 0.843774 0.203566 0.228574 1\n Zn Zn19 1 0.836167 0.570877 0.393521 1\n Zn Zn20 1 0.834997 0.047588 0.140193 1\n Zn Zn21 1 0.343774 0.296434 0.271426 1\n Zn Zn22 1 0.253118 0.735786 0.025314 1\n Zn Zn23 1 0.258666 0.521849 0.462445 1\n Zn Zn24 1 0.345680 0.126595 0.187243 1\n", "surface_energy": 0.7988246355473135, "surface_energy_EV_PER_ANG2": 0.04985871441954647, "tasks": { "OUC": 181, "slab": 184 } } ], "weighted_surface_energy": 0.4501281157787164, "weighted_surface_energy_EV_PER_ANG2": 0.02809478849064653 }, { "e_above_hull": 0.0047813099999998165, "material_id": "mp-10021", "polymorph": 1, "pretty_formula": "Ga", "shape_factor": 5.346952868550234, "spacegroup": { "number": 63, "symbol": "Ccmm" }, "surface_anisotropy": 0.06359259105130456, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76823500\n_cell_length_b 9.66904616\n_cell_length_c 23.82202100\n_cell_angle_alpha 72.06320840\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga16\n_cell_volume 606.63421073\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.000000 0.131182 0.077352 1\n Ga Ga2 1 0.000000 0.868818 0.047648 1\n Ga Ga3 1 0.500000 0.631182 0.014852 1\n Ga Ga4 1 0.500000 0.368818 0.110148 1\n Ga Ga5 1 0.000000 0.131182 0.202352 1\n Ga Ga6 1 0.000000 0.868818 0.172648 1\n Ga Ga7 1 0.500000 0.631182 0.139852 1\n Ga Ga8 1 0.500000 0.368818 0.235148 1\n Ga Ga9 1 0.000000 0.131182 0.327352 1\n Ga Ga10 1 0.000000 0.868818 0.297648 1\n Ga Ga11 1 0.500000 0.631182 0.264852 1\n Ga Ga12 1 0.500000 0.368818 0.360148 1\n Ga Ga13 1 0.000000 0.131182 0.452352 1\n Ga Ga14 1 0.000000 0.868818 0.422648 1\n Ga Ga15 1 0.500000 0.631182 0.389852 1\n Ga Ga16 1 0.500000 0.368818 0.485148 1\n", "is_reconstructed": false, "miller_index": [ 0, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76823500\n_cell_length_b 9.66904616\n_cell_length_c 23.82202100\n_cell_angle_alpha 72.06320840\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga16\n_cell_volume 606.63421073\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.000000 0.127452 0.079998 1\n Ga Ga2 1 0.000000 0.875572 0.049247 1\n Ga Ga3 1 0.500000 0.643510 0.020473 1\n Ga Ga4 1 0.500000 0.371544 0.104268 1\n Ga Ga5 1 0.000000 0.132187 0.201757 1\n Ga Ga6 1 0.000000 0.865457 0.174485 1\n Ga Ga7 1 0.500000 0.633379 0.142399 1\n Ga Ga8 1 0.500000 0.370729 0.231291 1\n Ga Ga9 1 0.000000 0.134543 0.325515 1\n Ga Ga10 1 0.000000 0.867813 0.298243 1\n Ga Ga11 1 0.500000 0.629271 0.268709 1\n Ga Ga12 1 0.500000 0.366621 0.357601 1\n Ga Ga13 1 0.000000 0.124428 0.450753 1\n Ga Ga14 1 0.000000 0.872548 0.420002 1\n Ga Ga15 1 0.500000 0.628455 0.395732 1\n Ga Ga16 1 0.500000 0.356490 0.479527 1\n", "surface_energy": 0.4503563688929179, "surface_energy_EV_PER_ANG2": 0.028109034930140157, "tasks": { "OUC": 854, "slab": 1534 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.22436400\n_cell_length_b 2.96116000\n_cell_length_c 22.18142000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga16\n_cell_volume 605.881443677\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.131312 0.250000 0.000000 1\n Ga Ga2 1 0.868688 0.750000 0.000000 1\n Ga Ga3 1 0.631312 0.250000 0.062500 1\n Ga Ga4 1 0.368688 0.750000 0.062500 1\n Ga Ga5 1 0.131312 0.250000 0.125000 1\n Ga Ga6 1 0.868688 0.750000 0.125000 1\n Ga Ga7 1 0.631312 0.250000 0.187500 1\n Ga Ga8 1 0.368688 0.750000 0.187500 1\n Ga Ga9 1 0.131312 0.250000 0.250000 1\n Ga Ga10 1 0.868688 0.750000 0.250000 1\n Ga Ga11 1 0.631312 0.250000 0.312500 1\n Ga Ga12 1 0.368688 0.750000 0.312500 1\n Ga Ga13 1 0.131312 0.250000 0.375000 1\n Ga Ga14 1 0.868688 0.750000 0.375000 1\n Ga Ga15 1 0.631312 0.250000 0.437500 1\n Ga Ga16 1 0.368688 0.750000 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.22436400\n_cell_length_b 2.96116000\n_cell_length_c 22.18142000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga16\n_cell_volume 605.881443677\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.131290 0.250000 0.003582 1\n Ga Ga2 1 0.868710 0.750000 0.003582 1\n Ga Ga3 1 0.632832 0.250000 0.054641 1\n Ga Ga4 1 0.367168 0.750000 0.054641 1\n Ga Ga5 1 0.130857 0.250000 0.128202 1\n Ga Ga6 1 0.869143 0.750000 0.128202 1\n Ga Ga7 1 0.630550 0.250000 0.183231 1\n Ga Ga8 1 0.369450 0.750000 0.183231 1\n Ga Ga9 1 0.130550 0.250000 0.254269 1\n Ga Ga10 1 0.869450 0.750000 0.254269 1\n Ga Ga11 1 0.630857 0.250000 0.309298 1\n Ga Ga12 1 0.369143 0.750000 0.309298 1\n Ga Ga13 1 0.132832 0.250000 0.382859 1\n Ga Ga14 1 0.867168 0.750000 0.382859 1\n Ga Ga15 1 0.631290 0.250000 0.433918 1\n Ga Ga16 1 0.368710 0.750000 0.433918 1\n", "surface_energy": 0.4938434917771693, "surface_energy_EV_PER_ANG2": 0.03082328777654626, "tasks": { "OUC": 1578, "slab": 1611 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.61317786\n_cell_length_b 9.64413603\n_cell_length_c 25.08504992\n_cell_angle_alpha 98.48554169\n_cell_angle_beta 92.89041989\n_cell_angle_gamma 73.32663510\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga40\n_cell_volume 1515.78584324\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.846991 0.131342 0.018820 1\n Ga Ga2 1 0.446991 0.131342 0.068820 1\n Ga Ga3 1 0.046991 0.131342 0.118820 1\n Ga Ga4 1 0.646991 0.131342 0.168820 1\n Ga Ga5 1 0.246991 0.131342 0.218820 1\n Ga Ga6 1 0.353009 0.868658 0.081180 1\n Ga Ga7 1 0.953009 0.868658 0.131180 1\n Ga Ga8 1 0.553009 0.868658 0.181180 1\n Ga Ga9 1 0.153009 0.868658 0.231180 1\n Ga Ga10 1 0.753009 0.868658 0.031180 1\n Ga Ga11 1 0.746991 0.631342 0.093820 1\n Ga Ga12 1 0.346991 0.631342 0.143820 1\n Ga Ga13 1 0.946991 0.631342 0.193820 1\n Ga Ga14 1 0.546991 0.631342 0.243820 1\n Ga Ga15 1 0.146991 0.631342 0.043820 1\n Ga Ga16 1 0.653009 0.368658 0.106180 1\n Ga Ga17 1 0.253009 0.368658 0.156180 1\n Ga Ga18 1 0.853009 0.368658 0.206180 1\n Ga Ga19 1 0.453009 0.368658 0.006180 1\n Ga Ga20 1 0.053009 0.368658 0.056180 1\n Ga Ga21 1 0.846991 0.131342 0.268820 1\n Ga Ga22 1 0.446991 0.131342 0.318820 1\n Ga Ga23 1 0.046991 0.131342 0.368820 1\n Ga Ga24 1 0.646991 0.131342 0.418820 1\n Ga Ga25 1 0.246991 0.131342 0.468820 1\n Ga Ga26 1 0.353009 0.868658 0.331180 1\n Ga Ga27 1 0.953009 0.868658 0.381180 1\n Ga Ga28 1 0.553009 0.868658 0.431180 1\n Ga Ga29 1 0.153009 0.868658 0.481180 1\n Ga Ga30 1 0.753009 0.868658 0.281180 1\n Ga Ga31 1 0.746991 0.631342 0.343820 1\n Ga Ga32 1 0.346991 0.631342 0.393820 1\n Ga Ga33 1 0.946991 0.631342 0.443820 1\n Ga Ga34 1 0.546991 0.631342 0.493820 1\n Ga Ga35 1 0.146991 0.631342 0.293820 1\n Ga Ga36 1 0.653009 0.368658 0.356180 1\n Ga Ga37 1 0.253009 0.368658 0.406180 1\n Ga Ga38 1 0.853009 0.368658 0.456180 1\n Ga Ga39 1 0.453009 0.368658 0.256180 1\n Ga Ga40 1 0.053009 0.368658 0.306180 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.61317786\n_cell_length_b 9.64413603\n_cell_length_c 25.08504992\n_cell_angle_alpha 98.48554169\n_cell_angle_beta 92.89041989\n_cell_angle_gamma 73.32663510\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga40\n_cell_volume 1515.78584324\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.759992 0.187310 0.022762 1\n Ga Ga2 1 0.417402 0.119125 0.073160 1\n Ga Ga3 1 0.045704 0.105370 0.114507 1\n Ga Ga4 1 0.657758 0.141406 0.163427 1\n Ga Ga5 1 0.263510 0.144409 0.211152 1\n Ga Ga6 1 0.482982 0.828519 0.066465 1\n Ga Ga7 1 0.984142 0.848530 0.139079 1\n Ga Ga8 1 0.579679 0.877226 0.178216 1\n Ga Ga9 1 0.185462 0.891672 0.232718 1\n Ga Ga10 1 0.832012 0.904946 0.036062 1\n Ga Ga11 1 0.848154 0.613804 0.071395 1\n Ga Ga12 1 0.384246 0.650989 0.139982 1\n Ga Ga13 1 0.921471 0.615392 0.185496 1\n Ga Ga14 1 0.550794 0.629310 0.242770 1\n Ga Ga15 1 0.197530 0.694520 0.035799 1\n Ga Ga16 1 0.722986 0.398845 0.121767 1\n Ga Ga17 1 0.265009 0.387110 0.151038 1\n Ga Ga18 1 0.865684 0.352028 0.221146 1\n Ga Ga19 1 0.402949 0.412643 0.042164 1\n Ga Ga20 1 0.054019 0.321727 0.042415 1\n Ga Ga21 1 0.814538 0.108328 0.267282 1\n Ga Ga22 1 0.420321 0.122774 0.321784 1\n Ga Ga23 1 0.015858 0.151470 0.360921 1\n Ga Ga24 1 0.517018 0.171481 0.433535 1\n Ga Ga25 1 0.167988 0.095054 0.463938 1\n Ga Ga26 1 0.342242 0.858594 0.336573 1\n Ga Ga27 1 0.954296 0.894630 0.385493 1\n Ga Ga28 1 0.582598 0.880875 0.426840 1\n Ga Ga29 1 0.240008 0.812690 0.477238 1\n Ga Ga30 1 0.736490 0.855591 0.288848 1\n Ga Ga31 1 0.734991 0.612890 0.348962 1\n Ga Ga32 1 0.277014 0.601155 0.378233 1\n Ga Ga33 1 0.945981 0.678273 0.457585 1\n Ga Ga34 1 0.597051 0.587357 0.457836 1\n Ga Ga35 1 0.134316 0.647972 0.278854 1\n Ga Ga36 1 0.615754 0.349011 0.360018 1\n Ga Ga37 1 0.151846 0.386196 0.428605 1\n Ga Ga38 1 0.802470 0.305480 0.464201 1\n Ga Ga39 1 0.449206 0.370690 0.257230 1\n Ga Ga40 1 0.078529 0.384608 0.314504 1\n", "surface_energy": 0.47586253440857784, "surface_energy_EV_PER_ANG2": 0.029701004638875622, "tasks": { "OUC": 1206, "slab": 1258 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.97911300\n_cell_length_b 18.56891870\n_cell_length_c 22.15561500\n_cell_angle_alpha 98.57735205\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga32\n_cell_volume 1211.91630412\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.750000 0.445196 0.067446 1\n Ga Ga2 1 0.750000 0.918843 0.127960 1\n Ga Ga3 1 0.250000 0.093398 0.011363 1\n Ga Ga4 1 0.250000 0.565533 0.046215 1\n Ga Ga5 1 0.750000 0.208980 0.072787 1\n Ga Ga6 1 0.750000 0.678971 0.001880 1\n Ga Ga7 1 0.250000 0.333576 0.110918 1\n Ga Ga8 1 0.250000 0.800121 0.064537 1\n Ga Ga9 1 0.750000 0.435943 0.201258 1\n Ga Ga10 1 0.750000 0.934666 0.256998 1\n Ga Ga11 1 0.250000 0.047185 0.119556 1\n Ga Ga12 1 0.250000 0.559930 0.172920 1\n Ga Ga13 1 0.750000 0.181994 0.186803 1\n Ga Ga14 1 0.750000 0.682837 0.131061 1\n Ga Ga15 1 0.250000 0.313734 0.241522 1\n Ga Ga16 1 0.250000 0.808107 0.191401 1\n Ga Ga17 1 0.750000 0.440070 0.327080 1\n Ga Ga18 1 0.750000 0.952815 0.380444 1\n Ga Ga19 1 0.250000 0.065334 0.243002 1\n Ga Ga20 1 0.250000 0.564057 0.298742 1\n Ga Ga21 1 0.750000 0.191893 0.308599 1\n Ga Ga22 1 0.750000 0.686266 0.258478 1\n Ga Ga23 1 0.250000 0.317163 0.368939 1\n Ga Ga24 1 0.250000 0.818006 0.313197 1\n Ga Ga25 1 0.750000 0.434467 0.453785 1\n Ga Ga26 1 0.750000 0.906602 0.488637 1\n Ga Ga27 1 0.250000 0.081157 0.372040 1\n Ga Ga28 1 0.250000 0.554804 0.432554 1\n Ga Ga29 1 0.750000 0.199879 0.435463 1\n Ga Ga30 1 0.750000 0.666424 0.389082 1\n Ga Ga31 1 0.250000 0.321029 0.498120 1\n Ga Ga32 1 0.250000 0.791020 0.427213 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.97911300\n_cell_length_b 18.56891870\n_cell_length_c 22.15561500\n_cell_angle_alpha 98.57735205\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga32\n_cell_volume 1211.91630412\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.750000 0.450609 0.070943 1\n Ga Ga2 1 0.750000 0.918510 0.126270 1\n Ga Ga3 1 0.250000 0.095378 0.011862 1\n Ga Ga4 1 0.250000 0.569924 0.046080 1\n Ga Ga5 1 0.750000 0.211385 0.072145 1\n Ga Ga6 1 0.750000 0.681495 0.999494 1\n Ga Ga7 1 0.250000 0.335955 0.112631 1\n Ga Ga8 1 0.250000 0.800214 0.063981 1\n Ga Ga9 1 0.750000 0.438162 0.203325 1\n Ga Ga10 1 0.750000 0.935359 0.256533 1\n Ga Ga11 1 0.250000 0.047642 0.119389 1\n Ga Ga12 1 0.250000 0.563279 0.172452 1\n Ga Ga13 1 0.750000 0.181735 0.185337 1\n Ga Ga14 1 0.750000 0.686075 0.130687 1\n Ga Ga15 1 0.250000 0.312859 0.241649 1\n Ga Ga16 1 0.250000 0.810020 0.191714 1\n Ga Ga17 1 0.750000 0.436721 0.327548 1\n Ga Ga18 1 0.750000 0.952358 0.380611 1\n Ga Ga19 1 0.250000 0.064641 0.243467 1\n Ga Ga20 1 0.250000 0.561838 0.296675 1\n Ga Ga21 1 0.750000 0.189980 0.308286 1\n Ga Ga22 1 0.750000 0.687141 0.258351 1\n Ga Ga23 1 0.250000 0.313925 0.369313 1\n Ga Ga24 1 0.250000 0.818265 0.314663 1\n Ga Ga25 1 0.750000 0.430076 0.453920 1\n Ga Ga26 1 0.750000 0.904622 0.488138 1\n Ga Ga27 1 0.250000 0.081490 0.373730 1\n Ga Ga28 1 0.250000 0.549391 0.429057 1\n Ga Ga29 1 0.750000 0.199786 0.436019 1\n Ga Ga30 1 0.750000 0.664045 0.387369 1\n Ga Ga31 1 0.250000 0.318505 0.500506 1\n Ga Ga32 1 0.250000 0.788615 0.427855 1\n", "surface_energy": 0.4920233226206592, "surface_energy_EV_PER_ANG2": 0.030709681748225005, "tasks": { "OUC": 1081, "slab": 1262 } }, { "area_fraction": 0.29342565984982627, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.62319879\n_cell_length_b 5.62319879\n_cell_length_c 25.27960916\n_cell_angle_alpha 92.15251165\n_cell_angle_beta 92.15251165\n_cell_angle_gamma 107.76459970\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga24\n_cell_volume 759.688921575\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.390627 0.347576 0.250801 1\n Ga Ga2 1 0.895246 0.063759 0.252617 1\n Ga Ga3 1 0.389693 0.847626 0.251340 1\n Ga Ga4 1 0.895078 0.564165 0.252385 1\n Ga Ga5 1 0.461863 0.635194 0.349894 1\n Ga Ga6 1 0.972789 0.338224 0.351189 1\n Ga Ga7 1 0.460853 0.135542 0.350502 1\n Ga Ga8 1 0.973667 0.837948 0.351100 1\n Ga Ga9 1 0.731196 0.765383 0.448199 1\n Ga Ga10 1 0.240385 0.471381 0.450973 1\n Ga Ga11 1 0.731822 0.265493 0.448822 1\n Ga Ga12 1 0.241563 0.972217 0.451065 1\n Ga Ga13 1 0.758437 0.027783 0.548935 1\n Ga Ga14 1 0.268178 0.734507 0.551178 1\n Ga Ga15 1 0.759615 0.528619 0.549027 1\n Ga Ga16 1 0.268804 0.234617 0.551801 1\n Ga Ga17 1 0.026333 0.162052 0.648900 1\n Ga Ga18 1 0.539147 0.864458 0.649498 1\n Ga Ga19 1 0.027211 0.661776 0.648811 1\n Ga Ga20 1 0.538137 0.364806 0.650106 1\n Ga Ga21 1 0.104922 0.435835 0.747615 1\n Ga Ga22 1 0.610307 0.152374 0.748660 1\n Ga Ga23 1 0.104754 0.936241 0.747383 1\n Ga Ga24 1 0.609373 0.652424 0.749199 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, 1 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.62319879\n_cell_length_b 5.62319879\n_cell_length_c 25.27960916\n_cell_angle_alpha 92.15251165\n_cell_angle_beta 92.15251165\n_cell_angle_gamma 107.76459970\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga24\n_cell_volume 759.688921575\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.391203 0.347023 0.251249 1\n Ga Ga2 1 0.896112 0.063907 0.252512 1\n Ga Ga3 1 0.391200 0.847024 0.251351 1\n Ga Ga4 1 0.896447 0.563897 0.252409 1\n Ga Ga5 1 0.461284 0.634703 0.350062 1\n Ga Ga6 1 0.972593 0.337807 0.351289 1\n Ga Ga7 1 0.461404 0.134789 0.350143 1\n Ga Ga8 1 0.973204 0.837794 0.351212 1\n Ga Ga9 1 0.731537 0.765126 0.448485 1\n Ga Ga10 1 0.241629 0.472195 0.450889 1\n Ga Ga11 1 0.731683 0.265227 0.448634 1\n Ga Ga12 1 0.240715 0.972359 0.451068 1\n Ga Ga13 1 0.759285 0.027641 0.548932 1\n Ga Ga14 1 0.268317 0.734773 0.551366 1\n Ga Ga15 1 0.758371 0.527805 0.549111 1\n Ga Ga16 1 0.268463 0.234874 0.551515 1\n Ga Ga17 1 0.026796 0.162206 0.648788 1\n Ga Ga18 1 0.538596 0.865211 0.649857 1\n Ga Ga19 1 0.027407 0.662193 0.648711 1\n Ga Ga20 1 0.538716 0.365297 0.649938 1\n Ga Ga21 1 0.103553 0.436103 0.747591 1\n Ga Ga22 1 0.608800 0.152976 0.748649 1\n Ga Ga23 1 0.103888 0.936093 0.747488 1\n Ga Ga24 1 0.608797 0.652977 0.748751 1\n", "surface_energy": 0.4111203093141427, "surface_energy_EV_PER_ANG2": 0.025660112597961283, "tasks": { "OUC": 2454, "slab": 2566 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09156401\n_cell_length_b 10.01410053\n_cell_length_c 44.47042766\n_cell_angle_alpha 89.55776694\n_cell_angle_beta 88.61680169\n_cell_angle_gamma 87.36643463\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga48\n_cell_volume 1819.60696713\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.062607 0.505054 0.313092 1\n Ga Ga2 1 0.312607 0.005054 0.063092 1\n Ga Ga3 1 0.520912 0.421654 0.354743 1\n Ga Ga4 1 0.770912 0.921654 0.104743 1\n Ga Ga5 1 0.604247 0.588386 0.271409 1\n Ga Ga6 1 0.854247 0.088386 0.021409 1\n Ga Ga7 1 0.979253 0.338384 0.396410 1\n Ga Ga8 1 0.229253 0.838384 0.146410 1\n Ga Ga9 1 0.437606 0.255054 0.438092 1\n Ga Ga10 1 0.687606 0.755054 0.188092 1\n Ga Ga11 1 0.895911 0.171654 0.479743 1\n Ga Ga12 1 0.145911 0.671654 0.229743 1\n Ga Ga13 1 0.729088 0.078346 0.395257 1\n Ga Ga14 1 0.979088 0.578346 0.145257 1\n Ga Ga15 1 0.187393 0.994947 0.436908 1\n Ga Ga16 1 0.437393 0.494947 0.186908 1\n Ga Ga17 1 0.270747 0.161615 0.353590 1\n Ga Ga18 1 0.520747 0.661615 0.103590 1\n Ga Ga19 1 0.645754 0.911614 0.478591 1\n Ga Ga20 1 0.895754 0.411614 0.228591 1\n Ga Ga21 1 0.354089 0.328346 0.270257 1\n Ga Ga22 1 0.604089 0.828346 0.020257 1\n Ga Ga23 1 0.812393 0.244947 0.311908 1\n Ga Ga24 1 0.062393 0.744947 0.061908 1\n Ga Ga25 1 0.250072 0.880062 0.375594 1\n Ga Ga26 1 0.500072 0.380062 0.125594 1\n Ga Ga27 1 0.708343 0.796595 0.417243 1\n Ga Ga28 1 0.958343 0.296595 0.167243 1\n Ga Ga29 1 0.791845 0.963416 0.333906 1\n Ga Ga30 1 0.041845 0.463416 0.083906 1\n Ga Ga31 1 0.166844 0.713416 0.458906 1\n Ga Ga32 1 0.416844 0.213416 0.208906 1\n Ga Ga33 1 0.875071 0.130062 0.250594 1\n Ga Ga34 1 0.125071 0.630062 0.000594 1\n Ga Ga35 1 0.333342 0.046595 0.292243 1\n Ga Ga36 1 0.583342 0.546595 0.042243 1\n Ga Ga37 1 0.999928 0.619938 0.374406 1\n Ga Ga38 1 0.249928 0.119938 0.124406 1\n Ga Ga39 1 0.458155 0.536585 0.416094 1\n Ga Ga40 1 0.708155 0.036585 0.166094 1\n Ga Ga41 1 0.541657 0.703405 0.332757 1\n Ga Ga42 1 0.791657 0.203405 0.082757 1\n Ga Ga43 1 0.916657 0.453405 0.457757 1\n Ga Ga44 1 0.166657 0.953405 0.207757 1\n Ga Ga45 1 0.374929 0.369939 0.499406 1\n Ga Ga46 1 0.624929 0.869939 0.249406 1\n Ga Ga47 1 0.083156 0.786583 0.291094 1\n Ga Ga48 1 0.333156 0.286583 0.041094 1\n", "is_reconstructed": false, "miller_index": [ 1, 2, 1 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09156401\n_cell_length_b 10.01410053\n_cell_length_c 44.47042766\n_cell_angle_alpha 89.55776694\n_cell_angle_beta 88.61680169\n_cell_angle_gamma 87.36643463\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga48\n_cell_volume 1819.60696713\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.075166 0.497624 0.312776 1\n Ga Ga2 1 0.303952 0.019795 0.065377 1\n Ga Ga3 1 0.535492 0.432980 0.356897 1\n Ga Ga4 1 0.749674 0.908727 0.105008 1\n Ga Ga5 1 0.603680 0.586013 0.271892 1\n Ga Ga6 1 0.850269 0.107296 0.021893 1\n Ga Ga7 1 0.966668 0.362878 0.400248 1\n Ga Ga8 1 0.242131 0.816920 0.144625 1\n Ga Ga9 1 0.423545 0.247607 0.436022 1\n Ga Ga10 1 0.696589 0.756636 0.188223 1\n Ga Ga11 1 0.915850 0.143094 0.479092 1\n Ga Ga12 1 0.139786 0.675940 0.231055 1\n Ga Ga13 1 0.750330 0.091280 0.394993 1\n Ga Ga14 1 0.964500 0.567028 0.143103 1\n Ga Ga15 1 0.196041 0.980200 0.434623 1\n Ga Ga16 1 0.424843 0.502379 0.187221 1\n Ga Ga17 1 0.257875 0.183082 0.355374 1\n Ga Ga18 1 0.533323 0.637124 0.099751 1\n Ga Ga19 1 0.649704 0.892695 0.478109 1\n Ga Ga20 1 0.896335 0.413996 0.228105 1\n Ga Ga21 1 0.360229 0.324066 0.268943 1\n Ga Ga22 1 0.584155 0.856894 0.020910 1\n Ga Ga23 1 0.803416 0.243370 0.311776 1\n Ga Ga24 1 0.076439 0.752391 0.063981 1\n Ga Ga25 1 0.266659 0.890335 0.374367 1\n Ga Ga26 1 0.480496 0.369500 0.124234 1\n Ga Ga27 1 0.714184 0.796683 0.417534 1\n Ga Ga28 1 0.947287 0.299401 0.167484 1\n Ga Ga29 1 0.791220 0.966711 0.334504 1\n Ga Ga30 1 0.047360 0.456387 0.077371 1\n Ga Ga31 1 0.168362 0.714508 0.466613 1\n Ga Ga32 1 0.420298 0.216054 0.208309 1\n Ga Ga33 1 0.884802 0.127823 0.250110 1\n Ga Ga34 1 0.101227 0.682756 0.003918 1\n Ga Ga35 1 0.325650 0.046619 0.293565 1\n Ga Ga36 1 0.594038 0.543273 0.034983 1\n Ga Ga37 1 0.019499 0.630502 0.375768 1\n Ga Ga38 1 0.233346 0.109666 0.125631 1\n Ga Ga39 1 0.452641 0.543605 0.422632 1\n Ga Ga40 1 0.708783 0.033295 0.165495 1\n Ga Ga41 1 0.552734 0.700595 0.332514 1\n Ga Ga42 1 0.785798 0.203317 0.082467 1\n Ga Ga43 1 0.905961 0.456715 0.465020 1\n Ga Ga44 1 0.174355 0.953387 0.206433 1\n Ga Ga45 1 0.398777 0.317240 0.496086 1\n Ga Ga46 1 0.615208 0.872183 0.249889 1\n Ga Ga47 1 0.079721 0.783954 0.291690 1\n Ga Ga48 1 0.331600 0.285483 0.033386 1\n", "surface_energy": 0.5594026836909146, "surface_energy_EV_PER_ANG2": 0.03491517087797831, "tasks": { "OUC": 971, "slab": 1253 } }, { "area_fraction": 0.006343481412518415, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.81156857\n_cell_length_b 6.27543653\n_cell_length_c 25.87954579\n_cell_angle_alpha 87.52081068\n_cell_angle_beta 101.86180963\n_cell_angle_gamma 63.16144271\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga40\n_cell_volume 1514.53912057\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.132363 0.566908 0.080764 1\n Ga Ga2 1 0.140095 0.728125 0.186409 1\n Ga Ga3 1 0.194690 0.882319 0.026189 1\n Ga Ga4 1 0.127968 0.126710 0.131776 1\n Ga Ga5 1 0.138299 0.327884 0.239058 1\n Ga Ga6 1 0.865628 0.074701 0.216029 1\n Ga Ga7 1 0.929151 0.092616 0.036016 1\n Ga Ga8 1 0.878201 0.473372 0.165808 1\n Ga Ga9 1 0.890032 0.524863 0.057440 1\n Ga Ga10 1 0.868127 0.897739 0.120169 1\n Ga Ga11 1 0.615605 0.972528 0.159894 1\n Ga Ga12 1 0.665247 0.151390 0.019371 1\n Ga Ga13 1 0.646322 0.381372 0.114871 1\n Ga Ga14 1 0.632754 0.561767 0.214913 1\n Ga Ga15 1 0.616162 0.797230 0.062393 1\n Ga Ga16 1 0.353618 0.246510 0.179644 1\n Ga Ga17 1 0.403620 0.422550 0.039363 1\n Ga Ga18 1 0.377394 0.648076 0.138573 1\n Ga Ga19 1 0.376140 0.848084 0.239351 1\n Ga Ga20 1 0.346250 0.078071 0.075476 1\n Ga Ga21 1 0.121799 0.526628 0.334192 1\n Ga Ga22 1 0.070849 0.907384 0.463984 1\n Ga Ga23 1 0.134372 0.925299 0.283971 1\n Ga Ga24 1 0.131873 0.102261 0.379831 1\n Ga Ga25 1 0.109968 0.475137 0.442560 1\n Ga Ga26 1 0.805310 0.117681 0.473811 1\n Ga Ga27 1 0.859905 0.271875 0.313591 1\n Ga Ga28 1 0.867637 0.433092 0.419236 1\n Ga Ga29 1 0.861701 0.672116 0.260942 1\n Ga Ga30 1 0.872032 0.873290 0.368224 1\n Ga Ga31 1 0.653750 0.921929 0.424524 1\n Ga Ga32 1 0.623860 0.151916 0.260649 1\n Ga Ga33 1 0.622606 0.351924 0.361427 1\n Ga Ga34 1 0.596380 0.577450 0.460637 1\n Ga Ga35 1 0.646382 0.753490 0.320356 1\n Ga Ga36 1 0.383838 0.202770 0.437607 1\n Ga Ga37 1 0.367246 0.438233 0.285087 1\n Ga Ga38 1 0.353678 0.618628 0.385129 1\n Ga Ga39 1 0.334753 0.848610 0.480629 1\n Ga Ga40 1 0.384395 0.027472 0.340106 1\n", "is_reconstructed": false, "miller_index": [ 1, 2, 2 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.81156857\n_cell_length_b 6.27543653\n_cell_length_c 25.87954579\n_cell_angle_alpha 87.52081068\n_cell_angle_beta 101.86180963\n_cell_angle_gamma 63.16144271\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga40\n_cell_volume 1514.53912057\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.134676 0.563983 0.081681 1\n Ga Ga2 1 0.137871 0.728427 0.186905 1\n Ga Ga3 1 0.195747 0.881462 0.027201 1\n Ga Ga4 1 0.127581 0.126991 0.132212 1\n Ga Ga5 1 0.138019 0.326400 0.240209 1\n Ga Ga6 1 0.865338 0.077770 0.215616 1\n Ga Ga7 1 0.929852 0.090280 0.036748 1\n Ga Ga8 1 0.878837 0.472960 0.165232 1\n Ga Ga9 1 0.891498 0.525508 0.056709 1\n Ga Ga10 1 0.866470 0.899082 0.120181 1\n Ga Ga11 1 0.613292 0.978249 0.159140 1\n Ga Ga12 1 0.664444 0.154405 0.018958 1\n Ga Ga13 1 0.645059 0.384814 0.114618 1\n Ga Ga14 1 0.631332 0.566375 0.214264 1\n Ga Ga15 1 0.618313 0.796627 0.062109 1\n Ga Ga16 1 0.352721 0.246892 0.180908 1\n Ga Ga17 1 0.403401 0.422617 0.038946 1\n Ga Ga18 1 0.375760 0.648003 0.138850 1\n Ga Ga19 1 0.374443 0.846481 0.239490 1\n Ga Ga20 1 0.348045 0.077012 0.076377 1\n Ga Ga21 1 0.121163 0.527040 0.334768 1\n Ga Ga22 1 0.070148 0.909720 0.463252 1\n Ga Ga23 1 0.134662 0.922230 0.284384 1\n Ga Ga24 1 0.133530 0.100918 0.379819 1\n Ga Ga25 1 0.108502 0.474492 0.443291 1\n Ga Ga26 1 0.804253 0.118538 0.472799 1\n Ga Ga27 1 0.862129 0.271573 0.313095 1\n Ga Ga28 1 0.865324 0.436017 0.418319 1\n Ga Ga29 1 0.861981 0.673600 0.259791 1\n Ga Ga30 1 0.872419 0.873009 0.367788 1\n Ga Ga31 1 0.651955 0.922988 0.423623 1\n Ga Ga32 1 0.625557 0.153519 0.260510 1\n Ga Ga33 1 0.624240 0.351997 0.361150 1\n Ga Ga34 1 0.596599 0.577383 0.461054 1\n Ga Ga35 1 0.647279 0.753108 0.319092 1\n Ga Ga36 1 0.381687 0.203373 0.437891 1\n Ga Ga37 1 0.368668 0.433625 0.285736 1\n Ga Ga38 1 0.354941 0.615186 0.385382 1\n Ga Ga39 1 0.335556 0.845595 0.481042 1\n Ga Ga40 1 0.386708 0.021751 0.340860 1\n", "surface_energy": 0.49594173358675364, "surface_energy_EV_PER_ANG2": 0.030954249735544358, "tasks": { "OUC": 937, "slab": 1522 } }, { "area_fraction": 0.060817805640395635, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76625000\n_cell_length_b 18.50072783\n_cell_length_c 24.01094500\n_cell_angle_alpha 80.66365877\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga32\n_cell_volume 1212.54525621\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.000000 0.065577 0.304303 1\n Ga Ga2 1 0.000000 0.565577 0.366803 1\n Ga Ga3 1 0.500000 0.184423 0.351947 1\n Ga Ga4 1 0.500000 0.684423 0.289447 1\n Ga Ga5 1 0.500000 0.315577 0.273053 1\n Ga Ga6 1 0.500000 0.815577 0.335553 1\n Ga Ga7 1 0.000000 0.434423 0.320697 1\n Ga Ga8 1 0.000000 0.934423 0.258197 1\n Ga Ga9 1 0.000000 0.065577 0.429303 1\n Ga Ga10 1 0.000000 0.565577 0.491803 1\n Ga Ga11 1 0.500000 0.184423 0.476947 1\n Ga Ga12 1 0.500000 0.684423 0.414447 1\n Ga Ga13 1 0.500000 0.315577 0.398053 1\n Ga Ga14 1 0.500000 0.815577 0.460553 1\n Ga Ga15 1 0.000000 0.434423 0.445697 1\n Ga Ga16 1 0.000000 0.934423 0.383197 1\n Ga Ga17 1 0.000000 0.065577 0.554303 1\n Ga Ga18 1 0.000000 0.565577 0.616803 1\n Ga Ga19 1 0.500000 0.184423 0.601947 1\n Ga Ga20 1 0.500000 0.684423 0.539447 1\n Ga Ga21 1 0.500000 0.315577 0.523053 1\n Ga Ga22 1 0.500000 0.815577 0.585553 1\n Ga Ga23 1 0.000000 0.434423 0.570697 1\n Ga Ga24 1 0.000000 0.934423 0.508197 1\n Ga Ga25 1 0.000000 0.065577 0.679303 1\n Ga Ga26 1 0.000000 0.565577 0.741803 1\n Ga Ga27 1 0.500000 0.184423 0.726947 1\n Ga Ga28 1 0.500000 0.684423 0.664447 1\n Ga Ga29 1 0.500000 0.315577 0.648053 1\n Ga Ga30 1 0.500000 0.815577 0.710553 1\n Ga Ga31 1 0.000000 0.434423 0.695697 1\n Ga Ga32 1 0.000000 0.934423 0.633197 1\n", "is_reconstructed": false, "miller_index": [ 0, 1, 2 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76625000\n_cell_length_b 18.50072783\n_cell_length_c 24.01094500\n_cell_angle_alpha 80.66365877\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga32\n_cell_volume 1212.54525621\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.000000 0.065585 0.304548 1\n Ga Ga2 1 0.000000 0.564730 0.362069 1\n Ga Ga3 1 0.500000 0.182613 0.346487 1\n Ga Ga4 1 0.500000 0.685149 0.293374 1\n Ga Ga5 1 0.500000 0.317312 0.278011 1\n Ga Ga6 1 0.500000 0.816354 0.331022 1\n Ga Ga7 1 0.000000 0.435546 0.319184 1\n Ga Ga8 1 0.000000 0.936867 0.261878 1\n Ga Ga9 1 0.000000 0.066045 0.428164 1\n Ga Ga10 1 0.000000 0.565341 0.489717 1\n Ga Ga11 1 0.500000 0.184190 0.473673 1\n Ga Ga12 1 0.500000 0.685537 0.414965 1\n Ga Ga13 1 0.500000 0.315387 0.398776 1\n Ga Ga14 1 0.500000 0.816662 0.457291 1\n Ga Ga15 1 0.000000 0.434004 0.444068 1\n Ga Ga16 1 0.000000 0.934103 0.383484 1\n Ga Ga17 1 0.000000 0.065996 0.555932 1\n Ga Ga18 1 0.000000 0.565897 0.616516 1\n Ga Ga19 1 0.500000 0.184613 0.601224 1\n Ga Ga20 1 0.500000 0.683338 0.542709 1\n Ga Ga21 1 0.500000 0.315810 0.526327 1\n Ga Ga22 1 0.500000 0.814463 0.585035 1\n Ga Ga23 1 0.000000 0.433955 0.571836 1\n Ga Ga24 1 0.000000 0.934659 0.510283 1\n Ga Ga25 1 0.000000 0.064454 0.680816 1\n Ga Ga26 1 0.000000 0.563133 0.738122 1\n Ga Ga27 1 0.500000 0.182688 0.721989 1\n Ga Ga28 1 0.500000 0.683646 0.668978 1\n Ga Ga29 1 0.500000 0.317387 0.653513 1\n Ga Ga30 1 0.500000 0.814851 0.706626 1\n Ga Ga31 1 0.000000 0.434415 0.695452 1\n Ga Ga32 1 0.000000 0.935270 0.637931 1\n", "surface_energy": 0.4404026252722286, "surface_energy_EV_PER_ANG2": 0.027487771090111857, "tasks": { "OUC": 2503, "slab": 2689 } }, { "area_fraction": 0.09096691156158075, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.01572200\n_cell_length_b 4.74136032\n_cell_length_c 21.27186470\n_cell_angle_alpha 94.68319342\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga8\n_cell_volume 303.142938585\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.750000 0.628591 0.108573 1\n Ga Ga2 1 0.250000 0.246409 0.016427 1\n Ga Ga3 1 0.750000 0.503591 0.233573 1\n Ga Ga4 1 0.250000 0.121409 0.141427 1\n Ga Ga5 1 0.750000 0.378591 0.358573 1\n Ga Ga6 1 0.250000 0.996409 0.266427 1\n Ga Ga7 1 0.750000 0.253591 0.483573 1\n Ga Ga8 1 0.250000 0.871409 0.391427 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.01572200\n_cell_length_b 4.74136032\n_cell_length_c 21.27186470\n_cell_angle_alpha 94.68319342\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga8\n_cell_volume 303.142938585\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.750000 0.777084 0.066144 1\n Ga Ga2 1 0.250000 0.276921 0.065907 1\n Ga Ga3 1 0.750000 0.492921 0.184970 1\n Ga Ga4 1 0.250000 0.993852 0.186463 1\n Ga Ga5 1 0.750000 0.506148 0.313538 1\n Ga Ga6 1 0.250000 0.007079 0.315030 1\n Ga Ga7 1 0.750000 0.223079 0.434093 1\n Ga Ga8 1 0.250000 0.722916 0.433856 1\n", "surface_energy": 0.44976665771949764, "surface_energy_EV_PER_ANG2": 0.028072228052038014, "tasks": { "OUC": 1069, "slab": 1191 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.77529300\n_cell_length_b 4.81602956\n_cell_length_c 23.68072000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.74607719\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga8\n_cell_volume 303.090960352\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.131408 0.262817 0.031250 1\n Ga Ga2 1 0.868592 0.737183 0.093750 1\n Ga Ga3 1 0.131408 0.262817 0.156250 1\n Ga Ga4 1 0.868592 0.737183 0.218750 1\n Ga Ga5 1 0.131408 0.262817 0.281250 1\n Ga Ga6 1 0.868592 0.737183 0.343750 1\n Ga Ga7 1 0.131408 0.262817 0.406250 1\n Ga Ga8 1 0.868592 0.737183 0.468750 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.77529300\n_cell_length_b 4.81602956\n_cell_length_c 23.68072000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.74607719\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga8\n_cell_volume 303.090960352\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.130486 0.260973 0.032813 1\n Ga Ga2 1 0.868627 0.737253 0.088913 1\n Ga Ga3 1 0.132349 0.264698 0.155957 1\n Ga Ga4 1 0.867872 0.735742 0.216304 1\n Ga Ga5 1 0.132128 0.264258 0.283696 1\n Ga Ga6 1 0.867651 0.735302 0.344043 1\n Ga Ga7 1 0.131373 0.262747 0.411087 1\n Ga Ga8 1 0.869514 0.739027 0.467187 1\n", "surface_energy": 0.4548769237572635, "surface_energy_EV_PER_ANG2": 0.028391185785246013, "tasks": { "OUC": 830, "slab": 838 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.18051500\n_cell_length_b 6.28157339\n_cell_length_c 26.31811707\n_cell_angle_alpha 86.90473855\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga40\n_cell_volume 1515.5011121\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.131404 0.650000 0.075000 1\n Ga Ga2 1 0.131404 0.850000 0.175000 1\n Ga Ga3 1 0.131404 0.050000 0.025000 1\n Ga Ga4 1 0.131404 0.250000 0.125000 1\n Ga Ga5 1 0.131404 0.450000 0.225000 1\n Ga Ga6 1 0.868596 0.750000 0.125000 1\n Ga Ga7 1 0.868596 0.950000 0.225000 1\n Ga Ga8 1 0.868596 0.150000 0.075000 1\n Ga Ga9 1 0.868596 0.350000 0.175000 1\n Ga Ga10 1 0.868596 0.550000 0.025000 1\n Ga Ga11 1 0.631404 0.450000 0.100000 1\n Ga Ga12 1 0.631404 0.650000 0.200000 1\n Ga Ga13 1 0.631404 0.850000 0.050000 1\n Ga Ga14 1 0.631404 0.050000 0.150000 1\n Ga Ga15 1 0.631404 0.250000 0.000000 1\n Ga Ga16 1 0.368596 0.550000 0.150000 1\n Ga Ga17 1 0.368596 0.750000 0.000000 1\n Ga Ga18 1 0.368596 0.950000 0.100000 1\n Ga Ga19 1 0.368596 0.150000 0.200000 1\n Ga Ga20 1 0.368596 0.350000 0.050000 1\n Ga Ga21 1 0.131404 0.650000 0.325000 1\n Ga Ga22 1 0.131404 0.850000 0.425000 1\n Ga Ga23 1 0.131404 0.050000 0.275000 1\n Ga Ga24 1 0.131404 0.250000 0.375000 1\n Ga Ga25 1 0.131404 0.450000 0.475000 1\n Ga Ga26 1 0.868596 0.750000 0.375000 1\n Ga Ga27 1 0.868596 0.950000 0.475000 1\n Ga Ga28 1 0.868596 0.150000 0.325000 1\n Ga Ga29 1 0.868596 0.350000 0.425000 1\n Ga Ga30 1 0.868596 0.550000 0.275000 1\n Ga Ga31 1 0.631404 0.450000 0.350000 1\n Ga Ga32 1 0.631404 0.650000 0.450000 1\n Ga Ga33 1 0.631404 0.850000 0.300000 1\n Ga Ga34 1 0.631404 0.050000 0.400000 1\n Ga Ga35 1 0.631404 0.250000 0.250000 1\n Ga Ga36 1 0.368596 0.550000 0.400000 1\n Ga Ga37 1 0.368596 0.750000 0.250000 1\n Ga Ga38 1 0.368596 0.950000 0.350000 1\n Ga Ga39 1 0.368596 0.150000 0.450000 1\n Ga Ga40 1 0.368596 0.350000 0.300000 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 2 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.18051500\n_cell_length_b 6.28157339\n_cell_length_c 26.31811707\n_cell_angle_alpha 86.90473855\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga40\n_cell_volume 1515.5011121\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.113706 0.649552 0.065700 1\n Ga Ga2 1 0.135233 0.851943 0.169939 1\n Ga Ga3 1 0.153716 0.067883 0.027520 1\n Ga Ga4 1 0.130542 0.263390 0.127491 1\n Ga Ga5 1 0.132415 0.449946 0.227198 1\n Ga Ga6 1 0.869458 0.763390 0.127491 1\n Ga Ga7 1 0.867585 0.949946 0.227198 1\n Ga Ga8 1 0.886294 0.149552 0.065700 1\n Ga Ga9 1 0.864767 0.351943 0.169939 1\n Ga Ga10 1 0.846284 0.567883 0.027520 1\n Ga Ga11 1 0.612516 0.481910 0.103824 1\n Ga Ga12 1 0.627568 0.660818 0.200376 1\n Ga Ga13 1 0.651393 0.872378 0.041964 1\n Ga Ga14 1 0.648669 0.061689 0.144429 1\n Ga Ga15 1 0.625175 0.289772 0.009552 1\n Ga Ga16 1 0.351331 0.561689 0.144429 1\n Ga Ga17 1 0.374825 0.789772 0.009552 1\n Ga Ga18 1 0.387484 0.981910 0.103824 1\n Ga Ga19 1 0.372432 0.160818 0.200376 1\n Ga Ga20 1 0.348607 0.372378 0.041964 1\n Ga Ga21 1 0.148669 0.638311 0.330571 1\n Ga Ga22 1 0.151393 0.827622 0.433036 1\n Ga Ga23 1 0.127568 0.039182 0.274624 1\n Ga Ga24 1 0.112516 0.218090 0.371176 1\n Ga Ga25 1 0.125175 0.410228 0.465448 1\n Ga Ga26 1 0.887484 0.718090 0.371176 1\n Ga Ga27 1 0.874825 0.910228 0.465448 1\n Ga Ga28 1 0.851331 0.138311 0.330571 1\n Ga Ga29 1 0.848607 0.327622 0.433036 1\n Ga Ga30 1 0.872432 0.539182 0.274624 1\n Ga Ga31 1 0.630542 0.436610 0.347509 1\n Ga Ga32 1 0.653716 0.632117 0.447480 1\n Ga Ga33 1 0.635233 0.848057 0.305061 1\n Ga Ga34 1 0.613706 0.050448 0.409300 1\n Ga Ga35 1 0.632415 0.250054 0.247802 1\n Ga Ga36 1 0.386294 0.550448 0.409300 1\n Ga Ga37 1 0.367585 0.750054 0.247802 1\n Ga Ga38 1 0.369458 0.936610 0.347509 1\n Ga Ga39 1 0.346284 0.132117 0.447480 1\n Ga Ga40 1 0.364767 0.348057 0.305061 1\n", "surface_energy": 0.5155408280746868, "surface_energy_EV_PER_ANG2": 0.032177529053020654, "tasks": { "OUC": 858, "slab": 939 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.21674500\n_cell_length_b 4.06129477\n_cell_length_c 24.36776846\n_cell_angle_alpha 86.28802355\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga24\n_cell_volume 910.218760445\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.131531 0.125000 0.020833 1\n Ga Ga2 1 0.131531 0.625000 0.104167 1\n Ga Ga3 1 0.868469 0.375000 0.062500 1\n Ga Ga4 1 0.868469 0.875000 0.145833 1\n Ga Ga5 1 0.631531 0.875000 0.062500 1\n Ga Ga6 1 0.631531 0.375000 0.145833 1\n Ga Ga7 1 0.368469 0.125000 0.104167 1\n Ga Ga8 1 0.368469 0.625000 0.020833 1\n Ga Ga9 1 0.131531 0.125000 0.187500 1\n Ga Ga10 1 0.131531 0.625000 0.270833 1\n Ga Ga11 1 0.868469 0.375000 0.229167 1\n Ga Ga12 1 0.868469 0.875000 0.312500 1\n Ga Ga13 1 0.631531 0.875000 0.229167 1\n Ga Ga14 1 0.631531 0.375000 0.312500 1\n Ga Ga15 1 0.368469 0.125000 0.270833 1\n Ga Ga16 1 0.368469 0.625000 0.187500 1\n Ga Ga17 1 0.131531 0.125000 0.354167 1\n Ga Ga18 1 0.131531 0.625000 0.437500 1\n Ga Ga19 1 0.868469 0.375000 0.395833 1\n Ga Ga20 1 0.868469 0.875000 0.479167 1\n Ga Ga21 1 0.631531 0.875000 0.395833 1\n Ga Ga22 1 0.631531 0.375000 0.479167 1\n Ga Ga23 1 0.368469 0.125000 0.437500 1\n Ga Ga24 1 0.368469 0.625000 0.354167 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 1 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.21674500\n_cell_length_b 4.06129477\n_cell_length_c 24.36776846\n_cell_angle_alpha 86.28802355\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga24\n_cell_volume 910.218760445\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.145953 0.176889 0.023903 1\n Ga Ga2 1 0.122925 0.627791 0.107274 1\n Ga Ga3 1 0.855771 0.345144 0.051317 1\n Ga Ga4 1 0.862625 0.857225 0.141710 1\n Ga Ga5 1 0.644229 0.845144 0.051317 1\n Ga Ga6 1 0.637375 0.357225 0.141710 1\n Ga Ga7 1 0.377075 0.127791 0.107274 1\n Ga Ga8 1 0.354047 0.676889 0.023903 1\n Ga Ga9 1 0.133647 0.109730 0.187642 1\n Ga Ga10 1 0.127820 0.639654 0.274366 1\n Ga Ga11 1 0.872180 0.360346 0.225634 1\n Ga Ga12 1 0.866353 0.890270 0.312358 1\n Ga Ga13 1 0.627820 0.860346 0.225634 1\n Ga Ga14 1 0.633647 0.390270 0.312358 1\n Ga Ga15 1 0.372180 0.139654 0.274366 1\n Ga Ga16 1 0.366353 0.609730 0.187642 1\n Ga Ga17 1 0.137375 0.142775 0.358290 1\n Ga Ga18 1 0.144229 0.654856 0.448683 1\n Ga Ga19 1 0.877075 0.372209 0.392726 1\n Ga Ga20 1 0.854047 0.823111 0.476097 1\n Ga Ga21 1 0.622925 0.872209 0.392726 1\n Ga Ga22 1 0.645953 0.323111 0.476097 1\n Ga Ga23 1 0.355771 0.154856 0.448683 1\n Ga Ga24 1 0.362625 0.642775 0.358290 1\n", "surface_energy": 0.5347674947816732, "surface_energy_EV_PER_ANG2": 0.03337756325567971, "tasks": { "OUC": 857, "slab": 1536 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07162451\n_cell_length_b 4.79077989\n_cell_length_c 23.84010067\n_cell_angle_alpha 87.98903370\n_cell_angle_beta 86.63933130\n_cell_angle_gamma 78.61262705\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga12\n_cell_volume 454.961470687\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.091118 0.230859 0.968224 1\n Ga Ga2 1 0.674451 0.147526 0.884890 1\n Ga Ga3 1 0.075549 0.602474 0.865110 1\n Ga Ga4 1 0.492215 0.685807 0.948443 1\n Ga Ga5 1 0.257785 0.064193 0.801557 1\n Ga Ga6 1 0.841118 0.980859 0.718224 1\n Ga Ga7 1 0.242215 0.435807 0.698443 1\n Ga Ga8 1 0.658882 0.519141 0.781776 1\n Ga Ga9 1 0.424451 0.897526 0.634890 1\n Ga Ga10 1 0.007785 0.814193 0.551557 1\n Ga Ga11 1 0.408882 0.269141 0.531776 1\n Ga Ga12 1 0.825549 0.352474 0.615110 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07162451\n_cell_length_b 4.79077989\n_cell_length_c 23.84010067\n_cell_angle_alpha 87.98903370\n_cell_angle_beta 86.63933130\n_cell_angle_gamma 78.61262705\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga12\n_cell_volume 454.961470687\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.060828 0.303632 0.971060 1\n Ga Ga2 1 0.676438 0.143634 0.889006 1\n Ga Ga3 1 0.061452 0.587012 0.864034 1\n Ga Ga4 1 0.434960 0.721717 0.953956 1\n Ga Ga5 1 0.264750 0.039827 0.805728 1\n Ga Ga6 1 0.839473 0.998487 0.718832 1\n Ga Ga7 1 0.235250 0.460173 0.694272 1\n Ga Ga8 1 0.660527 0.501513 0.781168 1\n Ga Ga9 1 0.438548 0.912988 0.635966 1\n Ga Ga10 1 0.065040 0.778283 0.546044 1\n Ga Ga11 1 0.439172 0.196368 0.528940 1\n Ga Ga12 1 0.823562 0.356366 0.610994 1\n", "surface_energy": 0.5320537851081507, "surface_energy_EV_PER_ANG2": 0.033208186812329274, "tasks": { "OUC": 1078, "slab": 1170 } }, { "area_fraction": 0.022067866879066055, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78237375\n_cell_length_b 6.58931134\n_cell_length_c 24.32247516\n_cell_angle_alpha 94.53858579\n_cell_angle_beta 93.40627417\n_cell_angle_gamma 96.75684685\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga20\n_cell_volume 756.92223343\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.763108 0.073786 0.974317 1\n Ga Ga2 1 0.813108 0.473786 0.924317 1\n Ga Ga3 1 0.863108 0.873786 0.874317 1\n Ga Ga4 1 0.913108 0.273786 0.824317 1\n Ga Ga5 1 0.963108 0.673786 0.774317 1\n Ga Ga6 1 0.386892 0.126214 0.875683 1\n Ga Ga7 1 0.436892 0.526214 0.825683 1\n Ga Ga8 1 0.486892 0.926214 0.775683 1\n Ga Ga9 1 0.286892 0.326214 0.975683 1\n Ga Ga10 1 0.336892 0.726214 0.925683 1\n Ga Ga11 1 0.013108 0.073786 0.724317 1\n Ga Ga12 1 0.063108 0.473786 0.674317 1\n Ga Ga13 1 0.113108 0.873786 0.624317 1\n Ga Ga14 1 0.163108 0.273786 0.574317 1\n Ga Ga15 1 0.213108 0.673786 0.524317 1\n Ga Ga16 1 0.636892 0.126214 0.625683 1\n Ga Ga17 1 0.686892 0.526214 0.575683 1\n Ga Ga18 1 0.736892 0.926214 0.525683 1\n Ga Ga19 1 0.536892 0.326214 0.725683 1\n Ga Ga20 1 0.586892 0.726214 0.675683 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78237375\n_cell_length_b 6.58931134\n_cell_length_c 24.32247516\n_cell_angle_alpha 94.53858579\n_cell_angle_beta 93.40627417\n_cell_angle_gamma 96.75684685\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga20\n_cell_volume 756.92223343\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.603976 0.022001 0.974135 1\n Ga Ga2 1 0.709619 0.453335 0.936581 1\n Ga Ga3 1 0.853769 0.857927 0.880832 1\n Ga Ga4 1 0.922856 0.287813 0.835478 1\n Ga Ga5 1 0.972603 0.670131 0.777171 1\n Ga Ga6 1 0.390679 0.086251 0.863774 1\n Ga Ga7 1 0.450896 0.521823 0.827435 1\n Ga Ga8 1 0.496861 0.905075 0.766794 1\n Ga Ga9 1 0.138926 0.219081 0.960487 1\n Ga Ga10 1 0.264173 0.666860 0.934260 1\n Ga Ga11 1 0.003139 0.094925 0.733206 1\n Ga Ga12 1 0.049104 0.478177 0.672565 1\n Ga Ga13 1 0.109321 0.913749 0.636226 1\n Ga Ga14 1 0.235827 0.333140 0.565740 1\n Ga Ga15 1 0.361074 0.780919 0.539513 1\n Ga Ga16 1 0.646231 0.142073 0.619168 1\n Ga Ga17 1 0.790381 0.546665 0.563419 1\n Ga Ga18 1 0.896024 0.977999 0.525865 1\n Ga Ga19 1 0.527397 0.329869 0.722829 1\n Ga Ga20 1 0.577144 0.712187 0.664522 1\n", "surface_energy": 0.4774218617256991, "surface_energy_EV_PER_ANG2": 0.029798330199369484, "tasks": { "OUC": 1146, "slab": 1247 } }, { "area_fraction": 0.2957145371168076, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75388000\n_cell_length_b 5.66952661\n_cell_length_c 40.16535385\n_cell_angle_alpha 87.33064464\n_cell_angle_beta 88.03541350\n_cell_angle_gamma 75.94419455\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga16\n_cell_volume 607.502798405\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.442007 0.960487 0.155499 1\n Ga Ga2 1 0.942007 0.710487 0.405499 1\n Ga Ga3 1 0.317007 0.272987 0.092999 1\n Ga Ga4 1 0.817007 0.022987 0.342999 1\n Ga Ga5 1 0.192007 0.585487 0.030499 1\n Ga Ga6 1 0.692007 0.335487 0.280499 1\n Ga Ga7 1 0.567007 0.647987 0.217999 1\n Ga Ga8 1 0.067007 0.397987 0.467999 1\n Ga Ga9 1 0.932993 0.102013 0.032001 1\n Ga Ga10 1 0.432993 0.852013 0.282001 1\n Ga Ga11 1 0.307993 0.164513 0.219501 1\n Ga Ga12 1 0.807993 0.914513 0.469501 1\n Ga Ga13 1 0.182993 0.477013 0.157001 1\n Ga Ga14 1 0.682993 0.227013 0.407001 1\n Ga Ga15 1 0.057993 0.789513 0.094501 1\n Ga Ga16 1 0.557993 0.539513 0.344501 1\n", "is_reconstructed": false, "miller_index": [ 0, 2, 1 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75388000\n_cell_length_b 5.66952661\n_cell_length_c 40.16535385\n_cell_angle_alpha 87.33064464\n_cell_angle_beta 88.03541350\n_cell_angle_gamma 75.94419455\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga16\n_cell_volume 607.502798405\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.442956 0.959327 0.154761 1\n Ga Ga2 1 0.942958 0.708367 0.405717 1\n Ga Ga3 1 0.316531 0.273761 0.093177 1\n Ga Ga4 1 0.815769 0.024671 0.343790 1\n Ga Ga5 1 0.191767 0.584979 0.031488 1\n Ga Ga6 1 0.692045 0.335151 0.280758 1\n Ga Ga7 1 0.566809 0.648598 0.217784 1\n Ga Ga8 1 0.067053 0.398376 0.467519 1\n Ga Ga9 1 0.932947 0.101624 0.032481 1\n Ga Ga10 1 0.433191 0.851402 0.282216 1\n Ga Ga11 1 0.307955 0.164849 0.219242 1\n Ga Ga12 1 0.808233 0.915021 0.468512 1\n Ga Ga13 1 0.184231 0.475329 0.156210 1\n Ga Ga14 1 0.683469 0.226239 0.406823 1\n Ga Ga15 1 0.057042 0.791633 0.094283 1\n Ga Ga16 1 0.557044 0.540673 0.345239 1\n", "surface_energy": 0.4032703956265725, "surface_energy_EV_PER_ANG2": 0.025170159500184707, "tasks": { "OUC": 856, "slab": 859 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 18.57697590\n_cell_length_b 4.06946949\n_cell_length_c 24.41681770\n_cell_angle_alpha 86.47938048\n_cell_angle_beta 95.90065671\n_cell_angle_gamma 84.09934275\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga48\n_cell_volume 1821.52600638\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.565761 0.842119 0.067980 1\n Ga Ga2 1 0.065761 0.092119 0.026313 1\n Ga Ga3 1 0.065761 0.592119 0.109647 1\n Ga Ga4 1 0.565761 0.342119 0.151313 1\n Ga Ga5 1 0.934239 0.907881 0.140353 1\n Ga Ga6 1 0.434239 0.157881 0.098687 1\n Ga Ga7 1 0.434239 0.657881 0.015353 1\n Ga Ga8 1 0.934239 0.407881 0.057020 1\n Ga Ga9 1 0.815761 0.467119 0.130480 1\n Ga Ga10 1 0.315761 0.717119 0.088813 1\n Ga Ga11 1 0.315761 0.217119 0.005480 1\n Ga Ga12 1 0.815761 0.967119 0.047147 1\n Ga Ga13 1 0.684239 0.782881 0.161187 1\n Ga Ga14 1 0.184239 0.032881 0.119520 1\n Ga Ga15 1 0.184239 0.532881 0.036187 1\n Ga Ga16 1 0.684239 0.282881 0.077853 1\n Ga Ga17 1 0.565761 0.842119 0.234647 1\n Ga Ga18 1 0.065761 0.092119 0.192980 1\n Ga Ga19 1 0.065761 0.592119 0.276313 1\n Ga Ga20 1 0.565761 0.342119 0.317980 1\n Ga Ga21 1 0.934239 0.907881 0.307020 1\n Ga Ga22 1 0.434239 0.157881 0.265353 1\n Ga Ga23 1 0.434239 0.657881 0.182020 1\n Ga Ga24 1 0.934239 0.407881 0.223687 1\n Ga Ga25 1 0.815761 0.467119 0.297147 1\n Ga Ga26 1 0.315761 0.717119 0.255480 1\n Ga Ga27 1 0.315761 0.217119 0.172147 1\n Ga Ga28 1 0.815761 0.967119 0.213813 1\n Ga Ga29 1 0.684239 0.782881 0.327853 1\n Ga Ga30 1 0.184239 0.032881 0.286187 1\n Ga Ga31 1 0.184239 0.532881 0.202853 1\n Ga Ga32 1 0.684239 0.282881 0.244520 1\n Ga Ga33 1 0.565761 0.842119 0.401313 1\n Ga Ga34 1 0.065761 0.092119 0.359647 1\n Ga Ga35 1 0.065761 0.592119 0.442980 1\n Ga Ga36 1 0.565761 0.342119 0.484647 1\n Ga Ga37 1 0.934239 0.907881 0.473687 1\n Ga Ga38 1 0.434239 0.157881 0.432020 1\n Ga Ga39 1 0.434239 0.657881 0.348687 1\n Ga Ga40 1 0.934239 0.407881 0.390353 1\n Ga Ga41 1 0.815761 0.467119 0.463813 1\n Ga Ga42 1 0.315761 0.717119 0.422147 1\n Ga Ga43 1 0.315761 0.217119 0.338813 1\n Ga Ga44 1 0.815761 0.967119 0.380480 1\n Ga Ga45 1 0.684239 0.782881 0.494520 1\n Ga Ga46 1 0.184239 0.032881 0.452853 1\n Ga Ga47 1 0.184239 0.532881 0.369520 1\n Ga Ga48 1 0.684239 0.282881 0.411187 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 2 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 18.57697590\n_cell_length_b 4.06946949\n_cell_length_c 24.41681770\n_cell_angle_alpha 86.47938048\n_cell_angle_beta 95.90065671\n_cell_angle_gamma 84.09934275\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga48\n_cell_volume 1821.52600638\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.572377 0.787810 0.058803 1\n Ga Ga2 1 0.074125 0.101214 0.024843 1\n Ga Ga3 1 0.059298 0.594842 0.107620 1\n Ga Ga4 1 0.570480 0.316112 0.148154 1\n Ga Ga5 1 0.927059 0.888185 0.140194 1\n Ga Ga6 1 0.438212 0.173966 0.103106 1\n Ga Ga7 1 0.425929 0.726763 0.019100 1\n Ga Ga8 1 0.931869 0.380535 0.050970 1\n Ga Ga9 1 0.809731 0.450753 0.126146 1\n Ga Ga10 1 0.312490 0.738870 0.094637 1\n Ga Ga11 1 0.322025 0.278292 0.010326 1\n Ga Ga12 1 0.824060 0.955474 0.043082 1\n Ga Ga13 1 0.681438 0.758718 0.155821 1\n Ga Ga14 1 0.179413 0.027031 0.121286 1\n Ga Ga15 1 0.181408 0.535873 0.032683 1\n Ga Ga16 1 0.681184 0.231903 0.066246 1\n Ga Ga17 1 0.566475 0.836670 0.231320 1\n Ga Ga18 1 0.058828 0.080122 0.190145 1\n Ga Ga19 1 0.068653 0.600097 0.277397 1\n Ga Ga20 1 0.563949 0.351193 0.316779 1\n Ga Ga21 1 0.941172 0.919878 0.309855 1\n Ga Ga22 1 0.433525 0.163330 0.268680 1\n Ga Ga23 1 0.436051 0.648807 0.183221 1\n Ga Ga24 1 0.931347 0.399903 0.222603 1\n Ga Ga25 1 0.821078 0.482196 0.299170 1\n Ga Ga26 1 0.312561 0.709761 0.256010 1\n Ga Ga27 1 0.314520 0.214033 0.173268 1\n Ga Ga28 1 0.812432 0.950560 0.211047 1\n Ga Ga29 1 0.685480 0.785967 0.326732 1\n Ga Ga30 1 0.187568 0.049440 0.288953 1\n Ga Ga31 1 0.178922 0.517804 0.200830 1\n Ga Ga32 1 0.687439 0.290239 0.243990 1\n Ga Ga33 1 0.561788 0.826034 0.396894 1\n Ga Ga34 1 0.072941 0.111815 0.359806 1\n Ga Ga35 1 0.068131 0.619465 0.449030 1\n Ga Ga36 1 0.574071 0.273237 0.480900 1\n Ga Ga37 1 0.925875 0.898786 0.475157 1\n Ga Ga38 1 0.427623 0.212190 0.441197 1\n Ga Ga39 1 0.429520 0.683888 0.351846 1\n Ga Ga40 1 0.940702 0.405158 0.392380 1\n Ga Ga41 1 0.818592 0.464127 0.467317 1\n Ga Ga42 1 0.318816 0.768097 0.433754 1\n Ga Ga43 1 0.318562 0.241282 0.344179 1\n Ga Ga44 1 0.820587 0.972969 0.378714 1\n Ga Ga45 1 0.677975 0.721708 0.489674 1\n Ga Ga46 1 0.175940 0.044526 0.456918 1\n Ga Ga47 1 0.190269 0.549247 0.373854 1\n Ga Ga48 1 0.687510 0.261130 0.405363 1\n", "surface_energy": 0.5302720382860223, "surface_energy_EV_PER_ANG2": 0.03309697891760583, "tasks": { "OUC": 1099, "slab": 1257 } }, { "area_fraction": 0.23066373753980524, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.77515200\n_cell_length_b 2.96067500\n_cell_length_c 36.90139200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga8\n_cell_volume 303.193761268\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.000000 0.750000 0.217143 1\n Ga Ga2 1 0.000000 0.250000 0.032857 1\n Ga Ga3 1 0.500000 0.750000 0.092143 1\n Ga Ga4 1 0.500000 0.250000 0.157857 1\n Ga Ga5 1 0.000000 0.750000 0.467143 1\n Ga Ga6 1 0.000000 0.250000 0.282857 1\n Ga Ga7 1 0.500000 0.750000 0.342143 1\n Ga Ga8 1 0.500000 0.250000 0.407857 1\n", "is_reconstructed": false, "miller_index": [ 0, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.77515200\n_cell_length_b 2.96067500\n_cell_length_c 36.90139200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga8\n_cell_volume 303.193761268\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.000000 0.750000 0.216836 1\n Ga Ga2 1 0.000000 0.250000 0.033216 1\n Ga Ga3 1 0.500000 0.750000 0.092834 1\n Ga Ga4 1 0.500000 0.250000 0.157454 1\n Ga Ga5 1 0.000000 0.750000 0.466784 1\n Ga Ga6 1 0.000000 0.250000 0.283164 1\n Ga Ga7 1 0.500000 0.750000 0.342546 1\n Ga Ga8 1 0.500000 0.250000 0.407166 1\n", "surface_energy": 0.3729167009308064, "surface_energy_EV_PER_ANG2": 0.02327563080381144, "tasks": { "OUC": 852, "slab": 853 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87402808\n_cell_length_b 6.25109164\n_cell_length_c 25.81389778\n_cell_angle_alpha 84.64721234\n_cell_angle_beta 86.19988731\n_cell_angle_gamma 75.49526477\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga20\n_cell_volume 757.357592757\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.181012 0.598062 0.081549 1\n Ga Ga2 1 0.081012 0.798062 0.181549 1\n Ga Ga3 1 0.231012 0.998062 0.031549 1\n Ga Ga4 1 0.131012 0.198062 0.131549 1\n Ga Ga5 1 0.031012 0.398062 0.231549 1\n Ga Ga6 1 0.568988 0.401938 0.168451 1\n Ga Ga7 1 0.718988 0.601938 0.018451 1\n Ga Ga8 1 0.618988 0.801938 0.118451 1\n Ga Ga9 1 0.518988 0.001938 0.218451 1\n Ga Ga10 1 0.668988 0.201938 0.068451 1\n Ga Ga11 1 0.931012 0.598062 0.331549 1\n Ga Ga12 1 0.831012 0.798062 0.431549 1\n Ga Ga13 1 0.981012 0.998062 0.281549 1\n Ga Ga14 1 0.881012 0.198062 0.381549 1\n Ga Ga15 1 0.781012 0.398062 0.481549 1\n Ga Ga16 1 0.318988 0.401938 0.418451 1\n Ga Ga17 1 0.468988 0.601938 0.268451 1\n Ga Ga18 1 0.368988 0.801938 0.368451 1\n Ga Ga19 1 0.268988 0.001938 0.468451 1\n Ga Ga20 1 0.418988 0.201938 0.318451 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 2 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87402808\n_cell_length_b 6.25109164\n_cell_length_c 25.81389778\n_cell_angle_alpha 84.64721234\n_cell_angle_beta 86.19988731\n_cell_angle_gamma 75.49526477\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga20\n_cell_volume 757.357592757\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.168552 0.613487 0.078384 1\n Ga Ga2 1 0.107393 0.791675 0.182705 1\n Ga Ga3 1 0.273388 0.013461 0.030980 1\n Ga Ga4 1 0.107009 0.205082 0.127926 1\n Ga Ga5 1 0.017496 0.401162 0.228351 1\n Ga Ga6 1 0.555556 0.405763 0.157623 1\n Ga Ga7 1 0.696527 0.625335 0.027292 1\n Ga Ga8 1 0.632857 0.838369 0.124480 1\n Ga Ga9 1 0.515152 0.018243 0.219812 1\n Ga Ga10 1 0.697364 0.194306 0.051642 1\n Ga Ga11 1 0.944444 0.594237 0.342377 1\n Ga Ga12 1 0.802636 0.805694 0.448358 1\n Ga Ga13 1 0.984848 0.981757 0.280188 1\n Ga Ga14 1 0.867143 0.161631 0.375520 1\n Ga Ga15 1 0.803473 0.374665 0.472708 1\n Ga Ga16 1 0.331448 0.386513 0.421615 1\n Ga Ga17 1 0.482504 0.598838 0.271649 1\n Ga Ga18 1 0.392991 0.794918 0.372074 1\n Ga Ga19 1 0.226612 0.986539 0.469020 1\n Ga Ga20 1 0.392607 0.208325 0.317295 1\n", "surface_energy": 0.5136528240278868, "surface_energy_EV_PER_ANG2": 0.03205968910367075, "tasks": { "OUC": 974, "slab": 1152 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.06958300\n_cell_length_b 10.49706812\n_cell_length_c 37.82176496\n_cell_angle_alpha 86.09235285\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga32\n_cell_volume 1215.8454149\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.250000 0.973802 0.421033 1\n Ga Ga2 1 0.250000 0.473802 0.171033 1\n Ga Ga3 1 0.250000 0.848802 0.358533 1\n Ga Ga4 1 0.250000 0.348802 0.108533 1\n Ga Ga5 1 0.250000 0.098802 0.483533 1\n Ga Ga6 1 0.250000 0.598802 0.233533 1\n Ga Ga7 1 0.250000 0.723802 0.296033 1\n Ga Ga8 1 0.250000 0.223802 0.046033 1\n Ga Ga9 1 0.750000 0.526198 0.328967 1\n Ga Ga10 1 0.750000 0.026198 0.078967 1\n Ga Ga11 1 0.750000 0.401198 0.266467 1\n Ga Ga12 1 0.750000 0.901198 0.016467 1\n Ga Ga13 1 0.750000 0.651198 0.391467 1\n Ga Ga14 1 0.750000 0.151198 0.141467 1\n Ga Ga15 1 0.750000 0.776198 0.453967 1\n Ga Ga16 1 0.750000 0.276198 0.203967 1\n Ga Ga17 1 0.250000 0.286302 0.327283 1\n Ga Ga18 1 0.250000 0.786302 0.077283 1\n Ga Ga19 1 0.250000 0.161302 0.264783 1\n Ga Ga20 1 0.250000 0.661302 0.014783 1\n Ga Ga21 1 0.250000 0.411302 0.389783 1\n Ga Ga22 1 0.250000 0.911302 0.139783 1\n Ga Ga23 1 0.250000 0.536302 0.452283 1\n Ga Ga24 1 0.250000 0.036302 0.202283 1\n Ga Ga25 1 0.750000 0.088698 0.360217 1\n Ga Ga26 1 0.750000 0.588698 0.110217 1\n Ga Ga27 1 0.750000 0.963698 0.297717 1\n Ga Ga28 1 0.750000 0.463698 0.047717 1\n Ga Ga29 1 0.750000 0.213698 0.422717 1\n Ga Ga30 1 0.750000 0.713698 0.172717 1\n Ga Ga31 1 0.750000 0.338698 0.485217 1\n Ga Ga32 1 0.750000 0.838698 0.235217 1\n", "is_reconstructed": false, "miller_index": [ 1, 2, 0 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.06958300\n_cell_length_b 10.49706812\n_cell_length_c 37.82176496\n_cell_angle_alpha 86.09235285\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga32\n_cell_volume 1215.8454149\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.250000 0.969774 0.427292 1\n Ga Ga2 1 0.250000 0.481018 0.171442 1\n Ga Ga3 1 0.250000 0.849711 0.363177 1\n Ga Ga4 1 0.250000 0.358592 0.110327 1\n Ga Ga5 1 0.250000 0.110426 0.487191 1\n Ga Ga6 1 0.250000 0.602735 0.235966 1\n Ga Ga7 1 0.250000 0.726221 0.298878 1\n Ga Ga8 1 0.250000 0.235812 0.047775 1\n Ga Ga9 1 0.750000 0.518982 0.328558 1\n Ga Ga10 1 0.750000 0.030226 0.072708 1\n Ga Ga11 1 0.750000 0.397265 0.264034 1\n Ga Ga12 1 0.750000 0.889574 0.012809 1\n Ga Ga13 1 0.750000 0.641408 0.389673 1\n Ga Ga14 1 0.750000 0.150289 0.136823 1\n Ga Ga15 1 0.750000 0.764188 0.452225 1\n Ga Ga16 1 0.750000 0.273779 0.201122 1\n Ga Ga17 1 0.250000 0.288172 0.328926 1\n Ga Ga18 1 0.250000 0.801360 0.080796 1\n Ga Ga19 1 0.250000 0.165903 0.265924 1\n Ga Ga20 1 0.250000 0.662726 0.021597 1\n Ga Ga21 1 0.250000 0.407810 0.394968 1\n Ga Ga22 1 0.250000 0.919162 0.141532 1\n Ga Ga23 1 0.250000 0.545924 0.456841 1\n Ga Ga24 1 0.250000 0.039811 0.204180 1\n Ga Ga25 1 0.750000 0.080838 0.358468 1\n Ga Ga26 1 0.750000 0.592190 0.105032 1\n Ga Ga27 1 0.750000 0.960189 0.295820 1\n Ga Ga28 1 0.750000 0.454076 0.043159 1\n Ga Ga29 1 0.750000 0.198640 0.419204 1\n Ga Ga30 1 0.750000 0.711828 0.171074 1\n Ga Ga31 1 0.750000 0.337274 0.478403 1\n Ga Ga32 1 0.750000 0.834097 0.234076 1\n", "surface_energy": 0.5011014293737152, "surface_energy_EV_PER_ANG2": 0.03127629263117638, "tasks": { "OUC": 855, "slab": 934 } } ], "weighted_surface_energy": 0.4072844107433664, "weighted_surface_energy_EV_PER_ANG2": 0.025420694629521134 }, { "e_above_hull": 0.0012479949999999462, "material_id": "mp-139", "polymorph": 1, "pretty_formula": "Sr", "shape_factor": 5.135915115938326, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.028156947006131465, "surfaces": [ { "area_fraction": 0.05451054399918115, "initial_structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.03873600\n_cell_length_b 7.36976200\n_cell_length_c 25.60295200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr12\n_cell_volume 1328.12264447\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.250000 0.666672 0.000000 1\n Sr Sr2 1 0.250000 0.166672 0.083333 1\n Sr Sr3 1 0.750000 0.333328 0.000000 1\n Sr Sr4 1 0.750000 0.833328 0.083333 1\n Sr Sr5 1 0.250000 0.666672 0.166667 1\n Sr Sr6 1 0.250000 0.166672 0.250000 1\n Sr Sr7 1 0.750000 0.333328 0.166667 1\n Sr Sr8 1 0.750000 0.833328 0.250000 1\n Sr Sr9 1 0.250000 0.666672 0.333333 1\n Sr Sr10 1 0.250000 0.166672 0.416667 1\n Sr Sr11 1 0.750000 0.333328 0.333333 1\n Sr Sr12 1 0.750000 0.833328 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.03873600\n_cell_length_b 7.36976200\n_cell_length_c 25.60295200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr12\n_cell_volume 1328.12264447\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.250000 0.686302 0.999708 1\n Sr Sr2 1 0.250000 0.180133 0.083843 1\n Sr Sr3 1 0.750000 0.313698 0.999708 1\n Sr Sr4 1 0.750000 0.819867 0.083843 1\n Sr Sr5 1 0.250000 0.675300 0.164713 1\n Sr Sr6 1 0.250000 0.175300 0.251954 1\n Sr Sr7 1 0.750000 0.324700 0.164713 1\n Sr Sr8 1 0.750000 0.824700 0.251954 1\n Sr Sr9 1 0.250000 0.680133 0.332823 1\n Sr Sr10 1 0.250000 0.186302 0.416959 1\n Sr Sr11 1 0.750000 0.319867 0.332823 1\n Sr Sr12 1 0.750000 0.813698 0.416959 1\n", "surface_energy": 0.37796630941022574, "surface_energy_EV_PER_ANG2": 0.023590802589836028, "tasks": { "OUC": 914, "slab": 1082 } }, { "area_fraction": 0.02407895376811053, "initial_structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.02424000\n_cell_length_b 11.27860707\n_cell_length_c 25.62981700\n_cell_angle_alpha 79.08404075\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr18\n_cell_volume 1993.7478383\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.250000 0.777780 0.018518 1\n Sr Sr2 1 0.250000 0.444446 0.129630 1\n Sr Sr3 1 0.250000 0.111113 0.074074 1\n Sr Sr4 1 0.750000 0.555554 0.037037 1\n Sr Sr5 1 0.750000 0.222220 0.148148 1\n Sr Sr6 1 0.750000 0.888887 0.092593 1\n Sr Sr7 1 0.250000 0.777780 0.185185 1\n Sr Sr8 1 0.250000 0.444446 0.296296 1\n Sr Sr9 1 0.250000 0.111113 0.240741 1\n Sr Sr10 1 0.750000 0.555554 0.203704 1\n Sr Sr11 1 0.750000 0.222220 0.314815 1\n Sr Sr12 1 0.750000 0.888887 0.259259 1\n Sr Sr13 1 0.250000 0.777780 0.351852 1\n Sr Sr14 1 0.250000 0.444446 0.462963 1\n Sr Sr15 1 0.250000 0.111113 0.407407 1\n Sr Sr16 1 0.750000 0.555554 0.370370 1\n Sr Sr17 1 0.750000 0.222220 0.481482 1\n Sr Sr18 1 0.750000 0.888887 0.425926 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.02424000\n_cell_length_b 11.27860707\n_cell_length_c 25.62981700\n_cell_angle_alpha 79.08404075\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr18\n_cell_volume 1993.7478383\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.250000 0.771101 0.020048 1\n Sr Sr2 1 0.250000 0.448579 0.131429 1\n Sr Sr3 1 0.250000 0.124790 0.071006 1\n Sr Sr4 1 0.750000 0.536531 0.038729 1\n Sr Sr5 1 0.750000 0.215629 0.152449 1\n Sr Sr6 1 0.750000 0.884287 0.090504 1\n Sr Sr7 1 0.250000 0.786701 0.180308 1\n Sr Sr8 1 0.250000 0.446183 0.298011 1\n Sr Sr9 1 0.250000 0.115039 0.240333 1\n Sr Sr10 1 0.750000 0.553817 0.201989 1\n Sr Sr11 1 0.750000 0.213299 0.319692 1\n Sr Sr12 1 0.750000 0.884961 0.259667 1\n Sr Sr13 1 0.250000 0.784371 0.347551 1\n Sr Sr14 1 0.250000 0.463469 0.461271 1\n Sr Sr15 1 0.250000 0.115713 0.409496 1\n Sr Sr16 1 0.750000 0.551421 0.368571 1\n Sr Sr17 1 0.750000 0.228899 0.479952 1\n Sr Sr18 1 0.750000 0.875209 0.428994 1\n", "surface_energy": 0.37871553690698173, "surface_energy_EV_PER_ANG2": 0.023637565694194264, "tasks": { "OUC": 929, "slab": 1114 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.29733916\n_cell_length_b 8.21295473\n_cell_length_c 41.54581491\n_cell_angle_alpha 88.05965118\n_cell_angle_beta 89.98090039\n_cell_angle_gamma 66.75773752\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr32\n_cell_volume 3539.58304506\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.854168 0.010416 0.380208 1\n Sr Sr2 1 0.854168 0.510416 0.130208 1\n Sr Sr3 1 0.479168 0.072916 0.411458 1\n Sr Sr4 1 0.479168 0.572916 0.161458 1\n Sr Sr5 1 0.229168 0.947916 0.348958 1\n Sr Sr6 1 0.229168 0.447916 0.098958 1\n Sr Sr7 1 0.104168 0.135416 0.442708 1\n Sr Sr8 1 0.104168 0.635416 0.192708 1\n Sr Sr9 1 0.729168 0.197916 0.473958 1\n Sr Sr10 1 0.729168 0.697916 0.223958 1\n Sr Sr11 1 0.354168 0.760416 0.255208 1\n Sr Sr12 1 0.354168 0.260416 0.005208 1\n Sr Sr13 1 0.979168 0.822916 0.286458 1\n Sr Sr14 1 0.979168 0.322916 0.036458 1\n Sr Sr15 1 0.604168 0.885416 0.317708 1\n Sr Sr16 1 0.604168 0.385416 0.067708 1\n Sr Sr17 1 0.520832 0.427084 0.338542 1\n Sr Sr18 1 0.520832 0.927084 0.088542 1\n Sr Sr19 1 0.145832 0.489584 0.369792 1\n Sr Sr20 1 0.145832 0.989584 0.119792 1\n Sr Sr21 1 0.895832 0.364584 0.307292 1\n Sr Sr22 1 0.895832 0.864584 0.057292 1\n Sr Sr23 1 0.770832 0.552084 0.401042 1\n Sr Sr24 1 0.770832 0.052084 0.151042 1\n Sr Sr25 1 0.395832 0.614584 0.432292 1\n Sr Sr26 1 0.395832 0.114584 0.182292 1\n Sr Sr27 1 0.020832 0.677084 0.463542 1\n Sr Sr28 1 0.020832 0.177084 0.213542 1\n Sr Sr29 1 0.645832 0.739584 0.494792 1\n Sr Sr30 1 0.645832 0.239584 0.244792 1\n Sr Sr31 1 0.270832 0.302084 0.276042 1\n Sr Sr32 1 0.270832 0.802084 0.026042 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.29733916\n_cell_length_b 8.21295473\n_cell_length_c 41.54581491\n_cell_angle_alpha 88.05965118\n_cell_angle_beta 89.98090039\n_cell_angle_gamma 66.75773752\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr32\n_cell_volume 3539.58304506\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.858366 0.011857 0.381750 1\n Sr Sr2 1 0.858384 0.511020 0.130005 1\n Sr Sr3 1 0.482143 0.074776 0.409033 1\n Sr Sr4 1 0.478488 0.573725 0.161986 1\n Sr Sr5 1 0.229875 0.947737 0.349047 1\n Sr Sr6 1 0.231983 0.447179 0.098189 1\n Sr Sr7 1 0.117655 0.129892 0.444342 1\n Sr Sr8 1 0.103508 0.637935 0.192841 1\n Sr Sr9 1 0.732599 0.210493 0.473034 1\n Sr Sr10 1 0.728430 0.699014 0.223728 1\n Sr Sr11 1 0.353996 0.761055 0.255378 1\n Sr Sr12 1 0.383526 0.226035 0.008942 1\n Sr Sr13 1 0.979906 0.822716 0.286646 1\n Sr Sr14 1 0.992436 0.320054 0.036817 1\n Sr Sr15 1 0.607683 0.882674 0.317555 1\n Sr Sr16 1 0.607698 0.390813 0.069791 1\n Sr Sr17 1 0.521512 0.426275 0.338014 1\n Sr Sr18 1 0.517857 0.925224 0.090967 1\n Sr Sr19 1 0.141616 0.488980 0.369995 1\n Sr Sr20 1 0.141634 0.988143 0.118250 1\n Sr Sr21 1 0.896492 0.362065 0.307159 1\n Sr Sr22 1 0.882345 0.870108 0.055658 1\n Sr Sr23 1 0.768017 0.552821 0.401811 1\n Sr Sr24 1 0.770125 0.052263 0.150953 1\n Sr Sr25 1 0.392302 0.609187 0.430209 1\n Sr Sr26 1 0.392317 0.117326 0.182445 1\n Sr Sr27 1 0.007564 0.679946 0.463183 1\n Sr Sr28 1 0.020094 0.177284 0.213354 1\n Sr Sr29 1 0.616474 0.773965 0.491058 1\n Sr Sr30 1 0.646004 0.238945 0.244622 1\n Sr Sr31 1 0.271570 0.300986 0.276272 1\n Sr Sr32 1 0.267401 0.789507 0.026966 1\n", "surface_energy": 0.3979819450863944, "surface_energy_EV_PER_ANG2": 0.0248400803645757, "tasks": { "OUC": 938, "slab": 1175 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.37840200\n_cell_length_b 14.64759762\n_cell_length_c 25.65477000\n_cell_angle_alpha 98.39261227\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.41216865\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr24\n_cell_volume 2652.58594282\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.395879 0.875000 0.156250 1\n Sr Sr2 1 0.645879 0.375000 0.114583 1\n Sr Sr3 1 0.145879 0.375000 0.031250 1\n Sr Sr4 1 0.895879 0.875000 0.072917 1\n Sr Sr5 1 0.854121 0.625000 0.135417 1\n Sr Sr6 1 0.104121 0.125000 0.093750 1\n Sr Sr7 1 0.604121 0.125000 0.010417 1\n Sr Sr8 1 0.354121 0.625000 0.052083 1\n Sr Sr9 1 0.395879 0.875000 0.322917 1\n Sr Sr10 1 0.645879 0.375000 0.281250 1\n Sr Sr11 1 0.145879 0.375000 0.197917 1\n Sr Sr12 1 0.895879 0.875000 0.239583 1\n Sr Sr13 1 0.854121 0.625000 0.302083 1\n Sr Sr14 1 0.104121 0.125000 0.260417 1\n Sr Sr15 1 0.604121 0.125000 0.177083 1\n Sr Sr16 1 0.354121 0.625000 0.218750 1\n Sr Sr17 1 0.395879 0.875000 0.489583 1\n Sr Sr18 1 0.645879 0.375000 0.447917 1\n Sr Sr19 1 0.145879 0.375000 0.364583 1\n Sr Sr20 1 0.895879 0.875000 0.406250 1\n Sr Sr21 1 0.854121 0.625000 0.468750 1\n Sr Sr22 1 0.104121 0.125000 0.427083 1\n Sr Sr23 1 0.604121 0.125000 0.343750 1\n Sr Sr24 1 0.354121 0.625000 0.385417 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.37840200\n_cell_length_b 14.64759762\n_cell_length_c 25.65477000\n_cell_angle_alpha 98.39261227\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.41216865\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr24\n_cell_volume 2652.58594282\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.385781 0.874281 0.156214 1\n Sr Sr2 1 0.629656 0.379820 0.117113 1\n Sr Sr3 1 0.110447 0.379457 0.030757 1\n Sr Sr4 1 0.875678 0.874252 0.070216 1\n Sr Sr5 1 0.871935 0.626212 0.136302 1\n Sr Sr6 1 0.113370 0.125394 0.093523 1\n Sr Sr7 1 0.614814 0.144354 0.011275 1\n Sr Sr8 1 0.385932 0.622399 0.049483 1\n Sr Sr9 1 0.385653 0.875602 0.325826 1\n Sr Sr10 1 0.635386 0.373501 0.282552 1\n Sr Sr11 1 0.136685 0.375147 0.196490 1\n Sr Sr12 1 0.886780 0.876080 0.238691 1\n Sr Sr13 1 0.863315 0.624853 0.303511 1\n Sr Sr14 1 0.113220 0.123920 0.261309 1\n Sr Sr15 1 0.614347 0.124398 0.174174 1\n Sr Sr16 1 0.364614 0.626499 0.217448 1\n Sr Sr17 1 0.385186 0.855646 0.488725 1\n Sr Sr18 1 0.614068 0.377601 0.450517 1\n Sr Sr19 1 0.128065 0.373788 0.363698 1\n Sr Sr20 1 0.886630 0.874606 0.406477 1\n Sr Sr21 1 0.889553 0.620543 0.469243 1\n Sr Sr22 1 0.124322 0.125748 0.429784 1\n Sr Sr23 1 0.614219 0.125719 0.343786 1\n Sr Sr24 1 0.370344 0.620180 0.382887 1\n", "surface_energy": 0.39601768602111787, "surface_energy_EV_PER_ANG2": 0.02471748095110803, "tasks": { "OUC": 918, "slab": 1112 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.18987644\n_cell_length_b 10.17309770\n_cell_length_c 24.82721479\n_cell_angle_alpha 85.11030096\n_cell_angle_beta 86.57641109\n_cell_angle_gamma 75.02519593\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr18\n_cell_volume 1989.4672002\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.523156 0.861088 0.865741 1\n Sr Sr2 1 0.745378 0.527755 0.976853 1\n Sr Sr3 1 0.134267 0.194421 0.921297 1\n Sr Sr4 1 0.032399 0.805579 0.912036 1\n Sr Sr5 1 0.421289 0.472245 0.856481 1\n Sr Sr6 1 0.643511 0.138912 0.967592 1\n Sr Sr7 1 0.689823 0.861088 0.699075 1\n Sr Sr8 1 0.912045 0.527755 0.810186 1\n Sr Sr9 1 0.300934 0.194421 0.754630 1\n Sr Sr10 1 0.199066 0.805579 0.745370 1\n Sr Sr11 1 0.587955 0.472245 0.689814 1\n Sr Sr12 1 0.810177 0.138912 0.800925 1\n Sr Sr13 1 0.856489 0.861088 0.532408 1\n Sr Sr14 1 0.078711 0.527755 0.643519 1\n Sr Sr15 1 0.467601 0.194421 0.587964 1\n Sr Sr16 1 0.365733 0.805579 0.578703 1\n Sr Sr17 1 0.754622 0.472245 0.523147 1\n Sr Sr18 1 0.976844 0.138912 0.634259 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.18987644\n_cell_length_b 10.17309770\n_cell_length_c 24.82721479\n_cell_angle_alpha 85.11030096\n_cell_angle_beta 86.57641109\n_cell_angle_gamma 75.02519593\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr18\n_cell_volume 1989.4672002\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.514931 0.872245 0.861939 1\n Sr Sr2 1 0.689187 0.551907 0.975047 1\n Sr Sr3 1 0.117104 0.210659 0.922803 1\n Sr Sr4 1 0.045951 0.790421 0.916801 1\n Sr Sr5 1 0.422200 0.463441 0.854370 1\n Sr Sr6 1 0.640387 0.128582 0.966287 1\n Sr Sr7 1 0.681147 0.870318 0.695777 1\n Sr Sr8 1 0.899321 0.535689 0.811958 1\n Sr Sr9 1 0.296425 0.201516 0.753997 1\n Sr Sr10 1 0.203583 0.798486 0.746009 1\n Sr Sr11 1 0.600670 0.464311 0.688048 1\n Sr Sr12 1 0.818850 0.129684 0.804226 1\n Sr Sr13 1 0.859617 0.871415 0.533710 1\n Sr Sr14 1 0.077796 0.536555 0.645632 1\n Sr Sr15 1 0.454039 0.209585 0.583191 1\n Sr Sr16 1 0.382892 0.789341 0.577199 1\n Sr Sr17 1 0.810829 0.448089 0.524950 1\n Sr Sr18 1 0.985069 0.127758 0.638054 1\n", "surface_energy": 0.39386888810783355, "surface_energy_EV_PER_ANG2": 0.02458336352816406, "tasks": { "OUC": 935, "slab": 1120 } }, { "area_fraction": 0.17554494121120617, "initial_structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27203762\n_cell_length_b 4.27203762\n_cell_length_c 28.04250400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999418\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr4\n_cell_volume 443.218199818\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.666667 0.333333 0.187500 1\n Sr Sr2 1 0.333333 0.666667 0.062500 1\n Sr Sr3 1 0.666667 0.333333 0.437500 1\n Sr Sr4 1 0.333333 0.666667 0.312500 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27203762\n_cell_length_b 4.27203762\n_cell_length_c 28.04250400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999418\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr4\n_cell_volume 443.218199818\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.666667 0.333333 0.188007 1\n Sr Sr2 1 0.333333 0.666667 0.067419 1\n Sr Sr3 1 0.666667 0.333333 0.432581 1\n Sr Sr4 1 0.333333 0.666667 0.311993 1\n", "surface_energy": 0.3375625488411777, "surface_energy_EV_PER_ANG2": 0.021068998091020488, "tasks": { "OUC": 924, "slab": 1087 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27733905\n_cell_length_b 11.04040229\n_cell_length_c 20.35631101\n_cell_angle_alpha 92.81685512\n_cell_angle_beta 89.99999078\n_cell_angle_gamma 67.20556754\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr8\n_cell_volume 884.960561198\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.541662 0.958338 0.395831 1\n Sr Sr2 1 0.791662 0.208338 0.270831 1\n Sr Sr3 1 0.291662 0.708338 0.020831 1\n Sr Sr4 1 0.041662 0.458338 0.145831 1\n Sr Sr5 1 0.208338 0.791662 0.229169 1\n Sr Sr6 1 0.458338 0.041662 0.104169 1\n Sr Sr7 1 0.958338 0.541662 0.354169 1\n Sr Sr8 1 0.708338 0.291662 0.479169 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27733905\n_cell_length_b 11.04040229\n_cell_length_c 20.35631101\n_cell_angle_alpha 92.81685512\n_cell_angle_beta 89.99999078\n_cell_angle_gamma 67.20556754\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr8\n_cell_volume 884.960561198\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.545974 0.954026 0.394792 1\n Sr Sr2 1 0.793030 0.206970 0.272010 1\n Sr Sr3 1 0.286001 0.713999 0.029248 1\n Sr Sr4 1 0.040284 0.459716 0.148858 1\n Sr Sr5 1 0.206970 0.793030 0.227990 1\n Sr Sr6 1 0.454026 0.045974 0.105208 1\n Sr Sr7 1 0.959716 0.540284 0.351142 1\n Sr Sr8 1 0.713999 0.286001 0.470752 1\n", "surface_energy": 0.4047063265205938, "surface_energy_EV_PER_ANG2": 0.0252597832613775, "tasks": { "OUC": 936, "slab": 1106 } }, { "area_fraction": 0.6249769270596367, "initial_structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27514013\n_cell_length_b 8.21070063\n_cell_length_c 29.49027671\n_cell_angle_alpha 63.32295380\n_cell_angle_beta 89.99999976\n_cell_angle_gamma 74.90978425\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr8\n_cell_volume 884.843096694\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.375000 0.250000 0.177082 1\n Sr Sr2 1 0.875000 0.250000 0.052082 1\n Sr Sr3 1 0.625000 0.750000 0.072918 1\n Sr Sr4 1 0.125000 0.750000 0.197918 1\n Sr Sr5 1 0.375000 0.250000 0.427082 1\n Sr Sr6 1 0.875000 0.250000 0.302082 1\n Sr Sr7 1 0.625000 0.750000 0.322918 1\n Sr Sr8 1 0.125000 0.750000 0.447918 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27514013\n_cell_length_b 8.21070063\n_cell_length_c 29.49027671\n_cell_angle_alpha 63.32295380\n_cell_angle_beta 89.99999976\n_cell_angle_gamma 74.90978425\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr8\n_cell_volume 884.843096694\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.376021 0.247958 0.178312 1\n Sr Sr2 1 0.881730 0.236541 0.057891 1\n Sr Sr3 1 0.630064 0.739872 0.074099 1\n Sr Sr4 1 0.126113 0.747773 0.196917 1\n Sr Sr5 1 0.369936 0.260128 0.425901 1\n Sr Sr6 1 0.873887 0.252227 0.303083 1\n Sr Sr7 1 0.623979 0.752042 0.321688 1\n Sr Sr8 1 0.118270 0.763459 0.442109 1\n", "surface_energy": 0.3471879254646525, "surface_energy_EV_PER_ANG2": 0.0216697668741735, "tasks": { "OUC": 926, "slab": 1096 } }, { "area_fraction": 0.12088863396186546, "initial_structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27204928\n_cell_length_b 7.00995600\n_cell_length_c 25.63229557\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000609\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr6\n_cell_volume 664.767389921\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.666666 0.250000 0.111111 1\n Sr Sr2 1 0.333334 0.750000 0.055556 1\n Sr Sr3 1 0.666666 0.250000 0.277778 1\n Sr Sr4 1 0.333334 0.750000 0.222222 1\n Sr Sr5 1 0.666666 0.250000 0.444444 1\n Sr Sr6 1 0.333334 0.750000 0.388889 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27204928\n_cell_length_b 7.00995600\n_cell_length_c 25.63229557\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000609\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr6\n_cell_volume 664.767389921\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.656721 0.250000 0.114426 1\n Sr Sr2 1 0.326178 0.750000 0.057941 1\n Sr Sr3 1 0.659727 0.250000 0.280091 1\n Sr Sr4 1 0.340273 0.750000 0.219909 1\n Sr Sr5 1 0.673822 0.250000 0.442059 1\n Sr Sr6 1 0.343279 0.750000 0.385574 1\n", "surface_energy": 0.35510273241356194, "surface_energy_EV_PER_ANG2": 0.022163770290932354, "tasks": { "OUC": 923, "slab": 1091 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27616207\n_cell_length_b 14.64722268\n_cell_length_c 29.51411927\n_cell_angle_alpha 104.58847282\n_cell_angle_beta 89.99999685\n_cell_angle_gamma 81.60644213\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr16\n_cell_volume 1768.5179249\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.812500 0.375000 0.130212 1\n Sr Sr2 1 0.562500 0.875000 0.192712 1\n Sr Sr3 1 0.312500 0.375000 0.005212 1\n Sr Sr4 1 0.062500 0.875000 0.067712 1\n Sr Sr5 1 0.437500 0.125000 0.057288 1\n Sr Sr6 1 0.187500 0.625000 0.119788 1\n Sr Sr7 1 0.937500 0.125000 0.182288 1\n Sr Sr8 1 0.687500 0.625000 0.244788 1\n Sr Sr9 1 0.812500 0.375000 0.380212 1\n Sr Sr10 1 0.562500 0.875000 0.442712 1\n Sr Sr11 1 0.312500 0.375000 0.255212 1\n Sr Sr12 1 0.062500 0.875000 0.317712 1\n Sr Sr13 1 0.437500 0.125000 0.307288 1\n Sr Sr14 1 0.187500 0.625000 0.369788 1\n Sr Sr15 1 0.937500 0.125000 0.432288 1\n Sr Sr16 1 0.687500 0.625000 0.494788 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27616207\n_cell_length_b 14.64722268\n_cell_length_c 29.51411927\n_cell_angle_alpha 104.58847282\n_cell_angle_beta 89.99999685\n_cell_angle_gamma 81.60644213\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr16\n_cell_volume 1768.5179249\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.812291 0.375419 0.130766 1\n Sr Sr2 1 0.562957 0.874085 0.193911 1\n Sr Sr3 1 0.310942 0.378117 0.010423 1\n Sr Sr4 1 0.061330 0.877339 0.071883 1\n Sr Sr5 1 0.436560 0.126880 0.057003 1\n Sr Sr6 1 0.187142 0.625716 0.119232 1\n Sr Sr7 1 0.937942 0.124115 0.180490 1\n Sr Sr8 1 0.687251 0.625498 0.244512 1\n Sr Sr9 1 0.812858 0.374284 0.380768 1\n Sr Sr10 1 0.563440 0.873120 0.442997 1\n Sr Sr11 1 0.312749 0.374502 0.255488 1\n Sr Sr12 1 0.062058 0.875885 0.319510 1\n Sr Sr13 1 0.437043 0.125915 0.306089 1\n Sr Sr14 1 0.187709 0.624581 0.369234 1\n Sr Sr15 1 0.938670 0.122661 0.428117 1\n Sr Sr16 1 0.689058 0.621883 0.489577 1\n", "surface_energy": 0.4105849128275967, "surface_energy_EV_PER_ANG2": 0.02562669577612574, "tasks": { "OUC": 930, "slab": 1111 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.37688800\n_cell_length_b 8.21023799\n_cell_length_c 25.65247700\n_cell_angle_alpha 105.09206355\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 63.30446740\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr12\n_cell_volume 1327.80194627\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.458346 0.750000 0.145833 1\n Sr Sr2 1 0.958346 0.750000 0.062500 1\n Sr Sr3 1 0.041654 0.250000 0.104167 1\n Sr Sr4 1 0.541654 0.250000 0.020833 1\n Sr Sr5 1 0.458346 0.750000 0.312500 1\n Sr Sr6 1 0.958346 0.750000 0.229167 1\n Sr Sr7 1 0.041654 0.250000 0.270833 1\n Sr Sr8 1 0.541654 0.250000 0.187500 1\n Sr Sr9 1 0.458346 0.750000 0.479167 1\n Sr Sr10 1 0.958346 0.750000 0.395833 1\n Sr Sr11 1 0.041654 0.250000 0.437500 1\n Sr Sr12 1 0.541654 0.250000 0.354167 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.37688800\n_cell_length_b 8.21023799\n_cell_length_c 25.65247700\n_cell_angle_alpha 105.09206355\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 63.30446740\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr12\n_cell_volume 1327.80194627\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.443421 0.759115 0.149656 1\n Sr Sr2 1 0.922549 0.755173 0.060419 1\n Sr Sr3 1 0.063014 0.245694 0.102527 1\n Sr Sr4 1 0.552026 0.295449 0.022021 1\n Sr Sr5 1 0.443858 0.748279 0.315504 1\n Sr Sr6 1 0.950318 0.748188 0.227947 1\n Sr Sr7 1 0.049682 0.251812 0.272053 1\n Sr Sr8 1 0.556142 0.251721 0.184496 1\n Sr Sr9 1 0.447974 0.704551 0.477979 1\n Sr Sr10 1 0.936986 0.754306 0.397473 1\n Sr Sr11 1 0.077451 0.244827 0.439581 1\n Sr Sr12 1 0.556579 0.240885 0.350344 1\n", "surface_energy": 0.40737951606887196, "surface_energy_EV_PER_ANG2": 0.025426630637317024, "tasks": { "OUC": 915, "slab": 1093 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.38251429\n_cell_length_b 8.21729578\n_cell_length_c 22.09023611\n_cell_angle_alpha 81.87217580\n_cell_angle_beta 89.99999832\n_cell_angle_gamma 90.00000293\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr12\n_cell_volume 1326.6277513\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.166638 0.000000 0.125000 1\n Sr Sr2 1 0.666638 0.833333 0.208333 1\n Sr Sr3 1 0.166638 0.333333 0.458333 1\n Sr Sr4 1 0.166638 0.666667 0.291667 1\n Sr Sr5 1 0.666638 0.166667 0.041667 1\n Sr Sr6 1 0.666638 0.500000 0.375000 1\n Sr Sr7 1 0.333362 0.166667 0.291667 1\n Sr Sr8 1 0.833362 0.000000 0.375000 1\n Sr Sr9 1 0.333362 0.500000 0.125000 1\n Sr Sr10 1 0.333362 0.833333 0.458333 1\n Sr Sr11 1 0.833362 0.333333 0.208333 1\n Sr Sr12 1 0.833362 0.666667 0.041667 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.38251429\n_cell_length_b 8.21729578\n_cell_length_c 22.09023611\n_cell_angle_alpha 81.87217580\n_cell_angle_beta 89.99999832\n_cell_angle_gamma 90.00000293\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr12\n_cell_volume 1326.6277513\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.167754 0.998356 0.127913 1\n Sr Sr2 1 0.669768 0.836505 0.208150 1\n Sr Sr3 1 0.173428 0.332112 0.452849 1\n Sr Sr4 1 0.169768 0.663495 0.291850 1\n Sr Sr5 1 0.673428 0.167888 0.047151 1\n Sr Sr6 1 0.667754 0.501644 0.372087 1\n Sr Sr7 1 0.330232 0.163495 0.291850 1\n Sr Sr8 1 0.832246 0.001644 0.372087 1\n Sr Sr9 1 0.332246 0.498356 0.127913 1\n Sr Sr10 1 0.326572 0.832112 0.452849 1\n Sr Sr11 1 0.830232 0.336505 0.208150 1\n Sr Sr12 1 0.826572 0.667888 0.047151 1\n", "surface_energy": 0.4004718397568143, "surface_energy_EV_PER_ANG2": 0.024995487373552283, "tasks": { "OUC": 932, "slab": 1101 } } ], "weighted_surface_energy": 0.34889194784190214, "weighted_surface_energy_EV_PER_ANG2": 0.021776123590392694 }, { "e_above_hull": 0.044140210000000124, "material_id": "mp-36", "polymorph": 1, "pretty_formula": "Sc", "shape_factor": 5.0304269174387715, "spacegroup": { "number": 225, "symbol": "Fm-3m" }, "surface_anisotropy": 0.04174831516521319, "surfaces": [ { "area_fraction": 0.22654237197675, "initial_structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26501714\n_cell_length_b 3.26501714\n_cell_length_c 27.67932160\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 89.89555954\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc6\n_cell_volume 295.070404046\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.500000 0.500000 0.916667 1\n Sc Sc2 1 0.000000 0.000000 0.000000 1\n Sc Sc3 1 0.500000 0.500000 0.750000 1\n Sc Sc4 1 0.000000 0.000000 0.833333 1\n Sc Sc5 1 0.500000 0.500000 0.583333 1\n Sc Sc6 1 0.000000 0.000000 0.666667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26501714\n_cell_length_b 3.26501714\n_cell_length_c 27.67932160\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 89.89555954\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc6\n_cell_volume 295.070404046\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.500000 0.500000 0.917066 1\n Sc Sc2 1 0.000000 0.000000 0.994122 1\n Sc Sc3 1 0.500000 0.500000 0.750248 1\n Sc Sc4 1 0.000000 0.000000 0.833085 1\n Sc Sc5 1 0.500000 0.500000 0.589211 1\n Sc Sc6 1 0.000000 0.000000 0.666268 1\n", "surface_energy": 1.1487890147630255, "surface_energy_EV_PER_ANG2": 0.07170177391454445, "tasks": { "OUC": 1372, "slab": 1751 } }, { "area_fraction": 0.01579896547333914, "initial_structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62503000\n_cell_length_b 7.29731393\n_cell_length_c 29.18925572\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc20\n_cell_volume 985.146015988\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.000000 0.600000 0.200000 1\n Sc Sc2 1 0.000000 0.200000 0.150000 1\n Sc Sc3 1 0.000000 0.800000 0.100000 1\n Sc Sc4 1 0.000000 0.400000 0.050000 1\n Sc Sc5 1 0.000000 0.000000 0.000000 1\n Sc Sc6 1 0.500000 0.500000 0.125000 1\n Sc Sc7 1 0.500000 0.100000 0.075000 1\n Sc Sc8 1 0.500000 0.700000 0.025000 1\n Sc Sc9 1 0.500000 0.300000 0.225000 1\n Sc Sc10 1 0.500000 0.900000 0.175000 1\n Sc Sc11 1 0.000000 0.600000 0.450000 1\n Sc Sc12 1 0.000000 0.200000 0.400000 1\n Sc Sc13 1 0.000000 0.800000 0.350000 1\n Sc Sc14 1 0.000000 0.400000 0.300000 1\n Sc Sc15 1 0.000000 0.000000 0.250000 1\n Sc Sc16 1 0.500000 0.500000 0.375000 1\n Sc Sc17 1 0.500000 0.100000 0.325000 1\n Sc Sc18 1 0.500000 0.700000 0.275000 1\n Sc Sc19 1 0.500000 0.300000 0.475000 1\n Sc Sc20 1 0.500000 0.900000 0.425000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62503000\n_cell_length_b 7.29731393\n_cell_length_c 29.18925572\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc20\n_cell_volume 985.146015988\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.000000 0.601621 0.200002 1\n Sc Sc2 1 0.000000 0.197499 0.149175 1\n Sc Sc3 1 0.000000 0.796127 0.098268 1\n Sc Sc4 1 0.000000 0.405034 0.053785 1\n Sc Sc5 1 0.000000 0.991807 0.006205 1\n Sc Sc6 1 0.500000 0.499717 0.125457 1\n Sc Sc7 1 0.500000 0.095484 0.074588 1\n Sc Sc8 1 0.500000 0.700732 0.029087 1\n Sc Sc9 1 0.500000 0.299105 0.225187 1\n Sc Sc10 1 0.500000 0.901085 0.175768 1\n Sc Sc11 1 0.000000 0.599268 0.445913 1\n Sc Sc12 1 0.000000 0.204516 0.400412 1\n Sc Sc13 1 0.000000 0.800283 0.349543 1\n Sc Sc14 1 0.000000 0.398915 0.299232 1\n Sc Sc15 1 0.000000 0.000895 0.249813 1\n Sc Sc16 1 0.500000 0.503873 0.376732 1\n Sc Sc17 1 0.500000 0.102501 0.325825 1\n Sc Sc18 1 0.500000 0.698379 0.274998 1\n Sc Sc19 1 0.500000 0.308193 0.468795 1\n Sc Sc20 1 0.500000 0.894966 0.421215 1\n", "surface_energy": 1.2725622578353502, "surface_energy_EV_PER_ANG2": 0.07942709246946855, "tasks": { "OUC": 1370, "slab": 1377 } }, { "area_fraction": 0.03798817290589918, "initial_structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.29443256\n_cell_length_b 5.65748359\n_cell_length_c 34.53812044\n_cell_angle_alpha 89.90396628\n_cell_angle_beta 89.99821495\n_cell_angle_gamma 75.04688536\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc28\n_cell_volume 1377.05636172\n_cell_formula_units_Z 28\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.428574 0.857140 0.035714 1\n Sc Sc2 1 0.857146 0.714284 0.071428 1\n Sc Sc3 1 0.000000 0.000000 0.000000 1\n Sc Sc4 1 0.285715 0.571429 0.107143 1\n Sc Sc5 1 0.714286 0.428571 0.142857 1\n Sc Sc6 1 0.142853 0.285716 0.178572 1\n Sc Sc7 1 0.571427 0.142860 0.214286 1\n Sc Sc8 1 0.500001 0.000000 0.125000 1\n Sc Sc9 1 0.928573 0.857140 0.160714 1\n Sc Sc10 1 0.071426 0.142860 0.089285 1\n Sc Sc11 1 0.357146 0.714284 0.196429 1\n Sc Sc12 1 0.785715 0.571429 0.232143 1\n Sc Sc13 1 0.214285 0.428571 0.017857 1\n Sc Sc14 1 0.642854 0.285716 0.053571 1\n Sc Sc15 1 0.428574 0.857140 0.285714 1\n Sc Sc16 1 0.857146 0.714284 0.321428 1\n Sc Sc17 1 0.000000 0.000000 0.250000 1\n Sc Sc18 1 0.285715 0.571429 0.357143 1\n Sc Sc19 1 0.714286 0.428571 0.392857 1\n Sc Sc20 1 0.142853 0.285716 0.428572 1\n Sc Sc21 1 0.571427 0.142860 0.464286 1\n Sc Sc22 1 0.500001 0.000000 0.375000 1\n Sc Sc23 1 0.928573 0.857140 0.410714 1\n Sc Sc24 1 0.071426 0.142860 0.339285 1\n Sc Sc25 1 0.357146 0.714284 0.446429 1\n Sc Sc26 1 0.785715 0.571429 0.482143 1\n Sc Sc27 1 0.214285 0.428571 0.267857 1\n Sc Sc28 1 0.642854 0.285716 0.303571 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 2 ], "structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.29443256\n_cell_length_b 5.65748359\n_cell_length_c 34.53812044\n_cell_angle_alpha 89.90396628\n_cell_angle_beta 89.99821495\n_cell_angle_gamma 75.04688536\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc28\n_cell_volume 1377.05636172\n_cell_formula_units_Z 28\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.431137 0.863512 0.032963 1\n Sc Sc2 1 0.858092 0.716432 0.072415 1\n Sc Sc3 1 0.974714 0.014842 0.005664 1\n Sc Sc4 1 0.289685 0.571241 0.105818 1\n Sc Sc5 1 0.715573 0.426746 0.143573 1\n Sc Sc6 1 0.144610 0.282018 0.177939 1\n Sc Sc7 1 0.572573 0.141870 0.214288 1\n Sc Sc8 1 0.502936 0.996436 0.124201 1\n Sc Sc9 1 0.931421 0.853378 0.160591 1\n Sc Sc10 1 0.071855 0.139774 0.086996 1\n Sc Sc11 1 0.358027 0.712664 0.196179 1\n Sc Sc12 1 0.786203 0.571129 0.232183 1\n Sc Sc13 1 0.214246 0.432289 0.021287 1\n Sc Sc14 1 0.639002 0.289292 0.057469 1\n Sc Sc15 1 0.427707 0.858805 0.285943 1\n Sc Sc16 1 0.854287 0.718075 0.321543 1\n Sc Sc17 1 0.999556 0.000342 0.249950 1\n Sc Sc18 1 0.282817 0.575017 0.357939 1\n Sc Sc19 1 0.713869 0.431626 0.395147 1\n Sc Sc20 1 0.146711 0.282077 0.424684 1\n Sc Sc21 1 0.571421 0.139056 0.460865 1\n Sc Sc22 1 0.496022 0.000189 0.376323 1\n Sc Sc23 1 0.927668 0.854986 0.409739 1\n Sc Sc24 1 0.070134 0.144696 0.338564 1\n Sc Sc25 1 0.354590 0.707874 0.449187 1\n Sc Sc26 1 0.810899 0.556531 0.476499 1\n Sc Sc27 1 0.213150 0.429650 0.267852 1\n Sc Sc28 1 0.641098 0.289456 0.304199 1\n", "surface_energy": 1.293206898844198, "surface_energy_EV_PER_ANG2": 0.08071562967093952, "tasks": { "OUC": 1375, "slab": 1424 } }, { "area_fraction": 0.022897725928416046, "initial_structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.25971800\n_cell_length_b 5.64406326\n_cell_length_c 33.45548014\n_cell_angle_alpha 88.46859195\n_cell_angle_beta 87.20760186\n_cell_angle_gamma 73.21542566\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc12\n_cell_volume 588.541826494\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.479167 0.770833 0.270833 1\n Sc Sc2 1 0.312500 0.937500 0.437500 1\n Sc Sc3 1 0.145833 0.104167 0.604167 1\n Sc Sc4 1 0.187500 0.312500 0.312500 1\n Sc Sc5 1 0.020833 0.479167 0.479167 1\n Sc Sc6 1 0.854167 0.645833 0.645833 1\n Sc Sc7 1 0.270833 0.729167 0.729167 1\n Sc Sc8 1 0.604167 0.395833 0.395833 1\n Sc Sc9 1 0.437500 0.562500 0.562500 1\n Sc Sc10 1 0.895833 0.854167 0.354167 1\n Sc Sc11 1 0.729167 0.020833 0.520833 1\n Sc Sc12 1 0.562500 0.187500 0.687500 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 3 ], "structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.25971800\n_cell_length_b 5.64406326\n_cell_length_c 33.45548014\n_cell_angle_alpha 88.46859195\n_cell_angle_beta 87.20760186\n_cell_angle_gamma 73.21542566\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc12\n_cell_volume 588.541826494\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.476635 0.772878 0.273852 1\n Sc Sc2 1 0.313160 0.936500 0.437181 1\n Sc Sc3 1 0.144614 0.106369 0.604403 1\n Sc Sc4 1 0.186075 0.314660 0.313189 1\n Sc Sc5 1 0.021299 0.478256 0.479147 1\n Sc Sc6 1 0.852464 0.646987 0.648084 1\n Sc Sc7 1 0.273365 0.727122 0.726148 1\n Sc Sc8 1 0.605386 0.393631 0.395597 1\n Sc Sc9 1 0.436840 0.563500 0.562820 1\n Sc Sc10 1 0.897536 0.853013 0.351916 1\n Sc Sc11 1 0.728701 0.021744 0.520853 1\n Sc Sc12 1 0.563925 0.185340 0.686811 1\n", "surface_energy": 1.2855498589069883, "surface_energy_EV_PER_ANG2": 0.08023771480634996, "tasks": { "OUC": 2856, "slab": 2864 } }, { "area_fraction": 0.027790514500713143, "initial_structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26259200\n_cell_length_b 4.62164800\n_cell_length_c 26.10073400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc8\n_cell_volume 393.561269418\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.000000 0.000000 0.000000 1\n Sc Sc2 1 0.500000 0.500000 0.062500 1\n Sc Sc3 1 0.000000 0.000000 0.125000 1\n Sc Sc4 1 0.500000 0.500000 0.187500 1\n Sc Sc5 1 0.000000 0.000000 0.250000 1\n Sc Sc6 1 0.500000 0.500000 0.312500 1\n Sc Sc7 1 0.000000 0.000000 0.375000 1\n Sc Sc8 1 0.500000 0.500000 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26259200\n_cell_length_b 4.62164800\n_cell_length_c 26.10073400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc8\n_cell_volume 393.561269418\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.000000 0.000000 0.004541 1\n Sc Sc2 1 0.500000 0.500000 0.064674 1\n Sc Sc3 1 0.000000 0.000000 0.123985 1\n Sc Sc4 1 0.500000 0.500000 0.188432 1\n Sc Sc5 1 0.000000 0.000000 0.249068 1\n Sc Sc6 1 0.500000 0.500000 0.313515 1\n Sc Sc7 1 0.000000 0.000000 0.372826 1\n Sc Sc8 1 0.500000 0.500000 0.432959 1\n", "surface_energy": 1.2697173815825284, "surface_energy_EV_PER_ANG2": 0.07924952925179037, "tasks": { "OUC": 1366, "slab": 1374 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.29567537\n_cell_length_b 9.80630504\n_cell_length_c 34.54687885\n_cell_angle_alpha 75.32782618\n_cell_angle_beta 89.99792305\n_cell_angle_gamma 81.43177457\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc48\n_cell_volume 2362.48912736\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.500001 0.499997 0.000000 1\n Sc Sc2 1 0.416667 0.916670 0.041666 1\n Sc Sc3 1 0.916667 0.416665 0.041667 1\n Sc Sc4 1 0.833332 0.833334 0.083333 1\n Sc Sc5 1 0.999999 0.000004 0.250000 1\n Sc Sc6 1 0.333334 0.333331 0.083334 1\n Sc Sc7 1 0.250000 0.750000 0.125000 1\n Sc Sc8 1 0.750000 0.250000 0.125000 1\n Sc Sc9 1 0.666667 0.666665 0.166667 1\n Sc Sc10 1 0.166666 0.166669 0.166666 1\n Sc Sc11 1 0.083333 0.583329 0.208334 1\n Sc Sc12 1 0.583333 0.083336 0.208333 1\n Sc Sc13 1 0.583334 0.583329 0.083334 1\n Sc Sc14 1 0.500000 0.000004 0.125000 1\n Sc Sc15 1 0.000000 0.499997 0.125000 1\n Sc Sc16 1 0.916666 0.916670 0.166666 1\n Sc Sc17 1 0.083332 0.083336 0.083333 1\n Sc Sc18 1 0.416668 0.416665 0.166667 1\n Sc Sc19 1 0.333333 0.833334 0.208333 1\n Sc Sc20 1 0.833333 0.333331 0.208334 1\n Sc Sc21 1 0.750000 0.750000 0.000000 1\n Sc Sc22 1 0.250000 0.250000 0.250000 1\n Sc Sc23 1 0.166668 0.666665 0.041667 1\n Sc Sc24 1 0.666667 0.166670 0.041666 1\n Sc Sc25 1 0.500001 0.499997 0.250000 1\n Sc Sc26 1 0.416667 0.916670 0.291666 1\n Sc Sc27 1 0.916667 0.416665 0.291667 1\n Sc Sc28 1 0.833332 0.833334 0.333333 1\n Sc Sc29 1 0.999999 0.000004 0.500000 1\n Sc Sc30 1 0.333334 0.333331 0.333334 1\n Sc Sc31 1 0.250000 0.750000 0.375000 1\n Sc Sc32 1 0.750000 0.250000 0.375000 1\n Sc Sc33 1 0.666667 0.666665 0.416667 1\n Sc Sc34 1 0.166666 0.166669 0.416666 1\n Sc Sc35 1 0.083333 0.583329 0.458334 1\n Sc Sc36 1 0.583333 0.083336 0.458333 1\n Sc Sc37 1 0.583334 0.583329 0.333334 1\n Sc Sc38 1 0.500000 0.000004 0.375000 1\n Sc Sc39 1 0.000000 0.499997 0.375000 1\n Sc Sc40 1 0.916666 0.916670 0.416666 1\n Sc Sc41 1 0.083332 0.083336 0.333333 1\n Sc Sc42 1 0.416668 0.416665 0.416667 1\n Sc Sc43 1 0.333333 0.833334 0.458333 1\n Sc Sc44 1 0.833333 0.333331 0.458334 1\n Sc Sc45 1 0.750000 0.750000 0.250000 1\n Sc Sc46 1 0.250000 0.250000 0.500000 1\n Sc Sc47 1 0.166668 0.666665 0.291667 1\n Sc Sc48 1 0.666667 0.166670 0.291666 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.29567537\n_cell_length_b 9.80630504\n_cell_length_c 34.54687885\n_cell_angle_alpha 75.32782618\n_cell_angle_beta 89.99792305\n_cell_angle_gamma 81.43177457\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc48\n_cell_volume 2362.48912736\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.488753 0.500823 0.006973 1\n Sc Sc2 1 0.409386 0.916347 0.044553 1\n Sc Sc3 1 0.917281 0.424873 0.038686 1\n Sc Sc4 1 0.825034 0.833076 0.084797 1\n Sc Sc5 1 0.998872 0.000411 0.249669 1\n Sc Sc6 1 0.332656 0.333616 0.083974 1\n Sc Sc7 1 0.249077 0.752575 0.125648 1\n Sc Sc8 1 0.755015 0.249685 0.121718 1\n Sc Sc9 1 0.667864 0.664683 0.167548 1\n Sc Sc10 1 0.168116 0.166465 0.166732 1\n Sc Sc11 1 0.085278 0.582096 0.208751 1\n Sc Sc12 1 0.584214 0.084044 0.207790 1\n Sc Sc13 1 0.576940 0.589460 0.081603 1\n Sc Sc14 1 0.500131 0.999713 0.123950 1\n Sc Sc15 1 0.000361 0.499899 0.124018 1\n Sc Sc16 1 0.914990 0.917511 0.166608 1\n Sc Sc17 1 0.083347 0.083123 0.085443 1\n Sc Sc18 1 0.418359 0.416502 0.166184 1\n Sc Sc19 1 0.334677 0.832347 0.208600 1\n Sc Sc20 1 0.834845 0.332981 0.207895 1\n Sc Sc21 1 0.736485 0.752230 0.006603 1\n Sc Sc22 1 0.250129 0.250181 0.249862 1\n Sc Sc23 1 0.167406 0.664358 0.046692 1\n Sc Sc24 1 0.675621 0.158620 0.042595 1\n Sc Sc25 1 0.499861 0.499846 0.250136 1\n Sc Sc26 1 0.415319 0.917625 0.291400 1\n Sc Sc27 1 0.915158 0.417055 0.292102 1\n Sc Sc28 1 0.835009 0.832458 0.333397 1\n Sc Sc29 1 0.013505 0.997773 0.493398 1\n Sc Sc30 1 0.331633 0.333519 0.333817 1\n Sc Sc31 1 0.249863 0.750257 0.376057 1\n Sc Sc32 1 0.749641 0.250112 0.375981 1\n Sc Sc33 1 0.666661 0.666859 0.414559 1\n Sc Sc34 1 0.173051 0.160574 0.418394 1\n Sc Sc35 1 0.074378 0.591377 0.457400 1\n Sc Sc36 1 0.582597 0.085632 0.453307 1\n Sc Sc37 1 0.581876 0.583535 0.333267 1\n Sc Sc38 1 0.500915 0.997414 0.374359 1\n Sc Sc39 1 0.994989 0.500329 0.378284 1\n Sc Sc40 1 0.924978 0.916910 0.415208 1\n Sc Sc41 1 0.082136 0.085314 0.332457 1\n Sc Sc42 1 0.417348 0.416406 0.416018 1\n Sc Sc43 1 0.340628 0.833651 0.455448 1\n Sc Sc44 1 0.832725 0.325138 0.461311 1\n Sc Sc45 1 0.751135 0.749570 0.250329 1\n Sc Sc46 1 0.261249 0.249169 0.493023 1\n Sc Sc47 1 0.165791 0.665943 0.292208 1\n Sc Sc48 1 0.664717 0.167918 0.291250 1\n", "surface_energy": 1.3217803690386907, "surface_energy_EV_PER_ANG2": 0.08249904548838805, "tasks": { "OUC": 1378, "slab": 1403 } }, { "area_fraction": 0.11709738498299944, "initial_structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26260300\n_cell_length_b 3.26260300\n_cell_length_c 27.72980700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc6\n_cell_volume 295.172102843\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.000000 0.000000 0.000000 1\n Sc Sc2 1 0.500000 0.500000 0.083333 1\n Sc Sc3 1 0.000000 0.000000 0.166667 1\n Sc Sc4 1 0.500000 0.500000 0.250000 1\n Sc Sc5 1 0.000000 0.000000 0.333333 1\n Sc Sc6 1 0.500000 0.500000 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26260300\n_cell_length_b 3.26260300\n_cell_length_c 27.72980700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc6\n_cell_volume 295.172102843\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.000000 0.000000 0.006120 1\n Sc Sc2 1 0.500000 0.500000 0.083197 1\n Sc Sc3 1 0.000000 0.000000 0.167033 1\n Sc Sc4 1 0.500000 0.500000 0.249634 1\n Sc Sc5 1 0.000000 0.000000 0.333469 1\n Sc Sc6 1 0.500000 0.500000 0.410547 1\n", "surface_energy": 1.15146468019994, "surface_energy_EV_PER_ANG2": 0.07186877582330502, "tasks": { "OUC": 1364, "slab": 1365 } }, { "area_fraction": 0.28907158450477566, "initial_structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26269600\n_cell_length_b 3.26564628\n_cell_length_c 21.40441308\n_cell_angle_alpha 85.72239670\n_cell_angle_beta 85.62893488\n_cell_angle_gamma 60.02988073\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc4\n_cell_volume 196.814425564\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.000000 0.000000 0.000000 1\n Sc Sc2 1 0.625000 0.625000 0.125000 1\n Sc Sc3 1 0.250000 0.250000 0.250000 1\n Sc Sc4 1 0.875000 0.875000 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 1 ], "structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26269600\n_cell_length_b 3.26564628\n_cell_length_c 21.40441308\n_cell_angle_alpha 85.72239670\n_cell_angle_beta 85.62893488\n_cell_angle_gamma 60.02988073\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc4\n_cell_volume 196.814425564\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.999251 0.998317 0.003181 1\n Sc Sc2 1 0.625396 0.625577 0.123630 1\n Sc Sc3 1 0.249604 0.249423 0.251370 1\n Sc Sc4 1 0.875749 0.876683 0.371819 1\n", "surface_energy": 1.1932601801242975, "surface_energy_EV_PER_ANG2": 0.07447744586428712, "tasks": { "OUC": 1368, "slab": 1373 } }, { "area_fraction": 0.01460335178565411, "initial_structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61335631\n_cell_length_b 9.80505194\n_cell_length_c 20.63654442\n_cell_angle_alpha 77.78465261\n_cell_angle_beta 90.00164587\n_cell_angle_gamma 76.37863773\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc18\n_cell_volume 885.459363253\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.777778 0.444444 0.055556 1\n Sc Sc2 1 0.555555 0.888888 0.111111 1\n Sc Sc3 1 0.000000 0.000000 0.000001 1\n Sc Sc4 1 0.333333 0.333333 0.166667 1\n Sc Sc5 1 0.111108 0.777778 0.222222 1\n Sc Sc6 1 0.888892 0.222223 0.277777 1\n Sc Sc7 1 0.666667 0.666668 0.333332 1\n Sc Sc8 1 0.444445 0.111112 0.388889 1\n Sc Sc9 1 0.222223 0.555555 0.444445 1\n Sc Sc10 1 0.722222 0.555556 0.194444 1\n Sc Sc11 1 0.500000 0.000000 0.249999 1\n Sc Sc12 1 0.944445 0.111112 0.138889 1\n Sc Sc13 1 0.277777 0.444445 0.305555 1\n Sc Sc14 1 0.055556 0.888887 0.361111 1\n Sc Sc15 1 0.833332 0.333333 0.416668 1\n Sc Sc16 1 0.611108 0.777776 0.472223 1\n Sc Sc17 1 0.388892 0.222223 0.027778 1\n Sc Sc18 1 0.166668 0.666667 0.083332 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61335631\n_cell_length_b 9.80505194\n_cell_length_c 20.63654442\n_cell_angle_alpha 77.78465261\n_cell_angle_beta 90.00164587\n_cell_angle_gamma 76.37863773\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc18\n_cell_volume 885.459363253\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.778797 0.442411 0.061870 1\n Sc Sc2 1 0.553739 0.892552 0.111866 1\n Sc Sc3 1 0.000079 0.999868 0.009067 1\n Sc Sc4 1 0.330268 0.339542 0.164522 1\n Sc Sc5 1 0.110600 0.778827 0.221304 1\n Sc Sc6 1 0.889219 0.221562 0.276304 1\n Sc Sc7 1 0.668253 0.663360 0.336484 1\n Sc Sc8 1 0.442109 0.115836 0.381642 1\n Sc Sc9 1 0.221092 0.557805 0.438050 1\n Sc Sc10 1 0.721899 0.556222 0.195916 1\n Sc Sc11 1 0.500509 0.998943 0.250914 1\n Sc Sc12 1 0.942832 0.114415 0.135743 1\n Sc Sc13 1 0.280850 0.438243 0.307700 1\n Sc Sc14 1 0.057372 0.885225 0.360359 1\n Sc Sc15 1 0.832321 0.335355 0.410350 1\n Sc Sc16 1 0.611005 0.777929 0.463160 1\n Sc Sc17 1 0.390028 0.219983 0.034177 1\n Sc Sc18 1 0.169026 0.661922 0.090571 1\n", "surface_energy": 1.2488272037963535, "surface_energy_EV_PER_ANG2": 0.07794566684937355, "tasks": { "OUC": 1396, "slab": 1419 } }, { "area_fraction": 0.10130878174067182, "initial_structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26240400\n_cell_length_b 9.80421056\n_cell_length_c 31.98292471\n_cell_angle_alpha 74.14050280\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc20\n_cell_volume 984.043173428\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.000000 0.000000 0.000000 1\n Sc Sc2 1 0.000000 0.400000 0.050000 1\n Sc Sc3 1 0.000000 0.800000 0.100000 1\n Sc Sc4 1 0.000000 0.200000 0.150000 1\n Sc Sc5 1 0.000000 0.600000 0.200000 1\n Sc Sc6 1 0.500000 0.100000 0.075000 1\n Sc Sc7 1 0.500000 0.500000 0.125000 1\n Sc Sc8 1 0.500000 0.900000 0.175000 1\n Sc Sc9 1 0.500000 0.300000 0.225000 1\n Sc Sc10 1 0.500000 0.700000 0.025000 1\n Sc Sc11 1 0.000000 0.000000 0.250000 1\n Sc Sc12 1 0.000000 0.400000 0.300000 1\n Sc Sc13 1 0.000000 0.800000 0.350000 1\n Sc Sc14 1 0.000000 0.200000 0.400000 1\n Sc Sc15 1 0.000000 0.600000 0.450000 1\n Sc Sc16 1 0.500000 0.100000 0.325000 1\n Sc Sc17 1 0.500000 0.500000 0.375000 1\n Sc Sc18 1 0.500000 0.900000 0.425000 1\n Sc Sc19 1 0.500000 0.300000 0.475000 1\n Sc Sc20 1 0.500000 0.700000 0.275000 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, 1 ], "structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26240400\n_cell_length_b 9.80421056\n_cell_length_c 31.98292471\n_cell_angle_alpha 74.14050280\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc20\n_cell_volume 984.043173428\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.000000 0.019497 0.009648 1\n Sc Sc2 1 0.000000 0.389450 0.047246 1\n Sc Sc3 1 0.000000 0.800254 0.099203 1\n Sc Sc4 1 0.000000 0.203391 0.150671 1\n Sc Sc5 1 0.000000 0.598469 0.198795 1\n Sc Sc6 1 0.500000 0.093568 0.082416 1\n Sc Sc7 1 0.500000 0.498223 0.120089 1\n Sc Sc8 1 0.500000 0.897286 0.177326 1\n Sc Sc9 1 0.500000 0.301982 0.224306 1\n Sc Sc10 1 0.500000 0.714938 0.025490 1\n Sc Sc11 1 0.000000 0.998018 0.250694 1\n Sc Sc12 1 0.000000 0.402714 0.297674 1\n Sc Sc13 1 0.000000 0.801777 0.354911 1\n Sc Sc14 1 0.000000 0.206432 0.392584 1\n Sc Sc15 1 0.000000 0.585062 0.449510 1\n Sc Sc16 1 0.500000 0.096609 0.324329 1\n Sc Sc17 1 0.500000 0.499746 0.375797 1\n Sc Sc18 1 0.500000 0.910550 0.427754 1\n Sc Sc19 1 0.500000 0.280503 0.465352 1\n Sc Sc20 1 0.500000 0.701531 0.276205 1\n", "surface_energy": 1.2361175837190477, "surface_energy_EV_PER_ANG2": 0.07715239472228004, "tasks": { "OUC": 1369, "slab": 1380 } }, { "area_fraction": 0.012767039818644722, "initial_structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26267200\n_cell_length_b 7.99716051\n_cell_length_c 22.63512545\n_cell_angle_alpha 89.89249410\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc12\n_cell_volume 590.597181101\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.000000 0.666667 0.083333 1\n Sc Sc2 1 0.000000 0.000000 0.000000 1\n Sc Sc3 1 0.000000 0.333333 0.166667 1\n Sc Sc4 1 0.500000 0.666667 0.208333 1\n Sc Sc5 1 0.500000 0.000000 0.125000 1\n Sc Sc6 1 0.500000 0.333333 0.041667 1\n Sc Sc7 1 0.000000 0.666667 0.333333 1\n Sc Sc8 1 0.000000 0.000000 0.250000 1\n Sc Sc9 1 0.000000 0.333333 0.416667 1\n Sc Sc10 1 0.500000 0.666667 0.458333 1\n Sc Sc11 1 0.500000 0.000000 0.375000 1\n Sc Sc12 1 0.500000 0.333333 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 2 ], "structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26267200\n_cell_length_b 7.99716051\n_cell_length_c 22.63512545\n_cell_angle_alpha 89.89249410\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc12\n_cell_volume 590.597181101\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.000000 0.666365 0.088187 1\n Sc Sc2 1 0.000000 0.994231 0.010043 1\n Sc Sc3 1 0.000000 0.337298 0.163792 1\n Sc Sc4 1 0.500000 0.664235 0.209953 1\n Sc Sc5 1 0.500000 0.999757 0.124256 1\n Sc Sc6 1 0.500000 0.332458 0.039824 1\n Sc Sc7 1 0.000000 0.666910 0.334077 1\n Sc Sc8 1 0.000000 0.002432 0.248380 1\n Sc Sc9 1 0.000000 0.334208 0.418510 1\n Sc Sc10 1 0.500000 0.672436 0.448290 1\n Sc Sc11 1 0.500000 0.000302 0.370146 1\n Sc Sc12 1 0.500000 0.329368 0.294542 1\n", "surface_energy": 1.2860362700303165, "surface_energy_EV_PER_ANG2": 0.08026807420215389, "tasks": { "OUC": 1367, "slab": 1376 } }, { "area_fraction": 0.12419259733579292, "initial_structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26566441\n_cell_length_b 4.61684584\n_cell_length_c 26.13160654\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.09615520\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc8\n_cell_volume 393.987483762\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.500000 0.500000 0.062500 1\n Sc Sc2 1 0.000000 0.000000 0.125000 1\n Sc Sc3 1 0.000000 0.000000 0.000000 1\n Sc Sc4 1 0.500000 0.500000 0.187500 1\n Sc Sc5 1 0.500000 0.500000 0.312500 1\n Sc Sc6 1 0.000000 0.000000 0.375000 1\n Sc Sc7 1 0.000000 0.000000 0.250000 1\n Sc Sc8 1 0.500000 0.500000 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 2 ], "structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26566441\n_cell_length_b 4.61684584\n_cell_length_c 26.13160654\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.09615520\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc8\n_cell_volume 393.987483762\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.499802 0.500000 0.064695 1\n Sc Sc2 1 0.999787 0.000000 0.124089 1\n Sc Sc3 1 0.999370 0.000000 0.004580 1\n Sc Sc4 1 0.500025 0.500000 0.188423 1\n Sc Sc5 1 0.500213 0.500000 0.313411 1\n Sc Sc6 1 0.000198 0.000000 0.372805 1\n Sc Sc7 1 0.999975 0.000000 0.249077 1\n Sc Sc8 1 0.500630 0.500000 0.432920 1\n", "surface_energy": 1.2695904484244993, "surface_energy_EV_PER_ANG2": 0.07924160670684756, "tasks": { "OUC": 1371, "slab": 1405 } }, { "area_fraction": 0.009941509046343852, "initial_structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61429601\n_cell_length_b 5.65804064\n_cell_length_c 26.12745327\n_cell_angle_alpha 73.13944496\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 65.93551202\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc12\n_cell_volume 590.587440951\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.666667 0.666667 0.083333 1\n Sc Sc2 1 0.000000 0.000000 0.000000 1\n Sc Sc3 1 0.333333 0.333333 0.166667 1\n Sc Sc4 1 0.666667 0.666667 0.208333 1\n Sc Sc5 1 0.000000 0.000000 0.125000 1\n Sc Sc6 1 0.333333 0.333333 0.041667 1\n Sc Sc7 1 0.666667 0.666667 0.333333 1\n Sc Sc8 1 0.000000 0.000000 0.250000 1\n Sc Sc9 1 0.333333 0.333333 0.416667 1\n Sc Sc10 1 0.666667 0.666667 0.458333 1\n Sc Sc11 1 0.000000 0.000000 0.375000 1\n Sc Sc12 1 0.333333 0.333333 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61429601\n_cell_length_b 5.65804064\n_cell_length_c 26.12745327\n_cell_angle_alpha 73.13944496\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 65.93551202\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc12\n_cell_volume 590.587440951\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.661147 0.677707 0.083102 1\n Sc Sc2 1 0.997010 0.005980 0.004975 1\n Sc Sc3 1 0.332432 0.335134 0.167148 1\n Sc Sc4 1 0.666354 0.667294 0.208627 1\n Sc Sc5 1 0.000745 0.998509 0.123656 1\n Sc Sc6 1 0.338136 0.323727 0.047323 1\n Sc Sc7 1 0.665922 0.668158 0.334677 1\n Sc Sc8 1 0.000313 0.999373 0.249706 1\n Sc Sc9 1 0.328530 0.342939 0.411011 1\n Sc Sc10 1 0.669657 0.660687 0.453358 1\n Sc Sc11 1 0.005520 0.988960 0.375231 1\n Sc Sc12 1 0.334234 0.331532 0.291186 1\n", "surface_energy": 1.2927571717460005, "surface_energy_EV_PER_ANG2": 0.08068755991199875, "tasks": { "OUC": 1394, "slab": 1417 } } ], "weighted_surface_energy": 1.2043857025430085, "weighted_surface_energy_EV_PER_ANG2": 0.07517184638770452 }, { "e_above_hull": 0.09710225000000072, "material_id": "mp-136", "polymorph": 1, "pretty_formula": "Fe", "shape_factor": 5.025003300983641, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.06400176115333908, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89083200\n_cell_length_b 4.25888200\n_cell_length_c 24.59455700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe20\n_cell_volume 407.546427753\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.250000 0.333236 0.000000 1\n Fe Fe2 1 0.250000 0.833236 0.050000 1\n Fe Fe3 1 0.750000 0.666764 0.000000 1\n Fe Fe4 1 0.750000 0.166764 0.050000 1\n Fe Fe5 1 0.250000 0.333236 0.100000 1\n Fe Fe6 1 0.250000 0.833236 0.150000 1\n Fe Fe7 1 0.750000 0.666764 0.100000 1\n Fe Fe8 1 0.750000 0.166764 0.150000 1\n Fe Fe9 1 0.250000 0.333236 0.200000 1\n Fe Fe10 1 0.250000 0.833236 0.250000 1\n Fe Fe11 1 0.750000 0.666764 0.200000 1\n Fe Fe12 1 0.750000 0.166764 0.250000 1\n Fe Fe13 1 0.250000 0.333236 0.300000 1\n Fe Fe14 1 0.250000 0.833236 0.350000 1\n Fe Fe15 1 0.750000 0.666764 0.300000 1\n Fe Fe16 1 0.750000 0.166764 0.350000 1\n Fe Fe17 1 0.250000 0.333236 0.400000 1\n Fe Fe18 1 0.250000 0.833236 0.450000 1\n Fe Fe19 1 0.750000 0.666764 0.400000 1\n Fe Fe20 1 0.750000 0.166764 0.450000 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89083200\n_cell_length_b 4.25888200\n_cell_length_c 24.59455700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe20\n_cell_volume 407.546427753\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.250000 0.332563 0.002261 1\n Fe Fe2 1 0.250000 0.840000 0.049438 1\n Fe Fe3 1 0.750000 0.667437 0.002261 1\n Fe Fe4 1 0.750000 0.160000 0.049438 1\n Fe Fe5 1 0.250000 0.333357 0.099145 1\n Fe Fe6 1 0.250000 0.834174 0.149855 1\n Fe Fe7 1 0.750000 0.666643 0.099145 1\n Fe Fe8 1 0.750000 0.165826 0.149855 1\n Fe Fe9 1 0.250000 0.333369 0.199897 1\n Fe Fe10 1 0.250000 0.833369 0.250103 1\n Fe Fe11 1 0.750000 0.666631 0.199897 1\n Fe Fe12 1 0.750000 0.166631 0.250103 1\n Fe Fe13 1 0.250000 0.334174 0.300145 1\n Fe Fe14 1 0.250000 0.833357 0.350855 1\n Fe Fe15 1 0.750000 0.665826 0.300145 1\n Fe Fe16 1 0.750000 0.166643 0.350855 1\n Fe Fe17 1 0.250000 0.340000 0.400562 1\n Fe Fe18 1 0.250000 0.832563 0.447739 1\n Fe Fe19 1 0.750000 0.660000 0.400562 1\n Fe Fe20 1 0.750000 0.167437 0.447739 1\n", "surface_energy": 3.6945149808497666, "surface_energy_EV_PER_ANG2": 0.23059349843751098, "tasks": { "OUC": 1039, "slab": 1220 } }, { "area_fraction": 0.30457191659507066, "initial_structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89096600\n_cell_length_b 6.50628162\n_cell_length_c 24.59077900\n_cell_angle_alpha 79.10689816\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe30\n_cell_volume 611.316156012\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.250000 0.555486 0.022226 1\n Fe Fe2 1 0.250000 0.222152 0.088892 1\n Fe Fe3 1 0.250000 0.888819 0.055559 1\n Fe Fe4 1 0.750000 0.777848 0.011108 1\n Fe Fe5 1 0.750000 0.444514 0.077774 1\n Fe Fe6 1 0.750000 0.111181 0.044441 1\n Fe Fe7 1 0.250000 0.555486 0.122226 1\n Fe Fe8 1 0.250000 0.222152 0.188892 1\n Fe Fe9 1 0.250000 0.888819 0.155559 1\n Fe Fe10 1 0.750000 0.777848 0.111108 1\n Fe Fe11 1 0.750000 0.444514 0.177774 1\n Fe Fe12 1 0.750000 0.111181 0.144441 1\n Fe Fe13 1 0.250000 0.555486 0.222226 1\n Fe Fe14 1 0.250000 0.222152 0.288892 1\n Fe Fe15 1 0.250000 0.888819 0.255559 1\n Fe Fe16 1 0.750000 0.777848 0.211108 1\n Fe Fe17 1 0.750000 0.444514 0.277774 1\n Fe Fe18 1 0.750000 0.111181 0.244441 1\n Fe Fe19 1 0.250000 0.555486 0.322226 1\n Fe Fe20 1 0.250000 0.222152 0.388892 1\n Fe Fe21 1 0.250000 0.888819 0.355559 1\n Fe Fe22 1 0.750000 0.777848 0.311108 1\n Fe Fe23 1 0.750000 0.444514 0.377774 1\n Fe Fe24 1 0.750000 0.111181 0.344441 1\n Fe Fe25 1 0.250000 0.555486 0.422226 1\n Fe Fe26 1 0.250000 0.222152 0.488892 1\n Fe Fe27 1 0.250000 0.888819 0.455559 1\n Fe Fe28 1 0.750000 0.777848 0.411108 1\n Fe Fe29 1 0.750000 0.444514 0.477774 1\n Fe Fe30 1 0.750000 0.111181 0.444441 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89096600\n_cell_length_b 6.50628162\n_cell_length_c 24.59077900\n_cell_angle_alpha 79.10689816\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe30\n_cell_volume 611.316156012\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.250000 0.535683 0.022701 1\n Fe Fe2 1 0.250000 0.217662 0.087018 1\n Fe Fe3 1 0.250000 0.890690 0.052058 1\n Fe Fe4 1 0.750000 0.767542 0.010616 1\n Fe Fe5 1 0.750000 0.441903 0.076031 1\n Fe Fe6 1 0.750000 0.113095 0.042479 1\n Fe Fe7 1 0.250000 0.553808 0.119865 1\n Fe Fe8 1 0.250000 0.221642 0.187648 1\n Fe Fe9 1 0.250000 0.887893 0.154357 1\n Fe Fe10 1 0.750000 0.781794 0.109209 1\n Fe Fe11 1 0.750000 0.444026 0.176857 1\n Fe Fe12 1 0.750000 0.108945 0.142989 1\n Fe Fe13 1 0.250000 0.554681 0.221570 1\n Fe Fe14 1 0.250000 0.221510 0.289519 1\n Fe Fe15 1 0.250000 0.888132 0.255566 1\n Fe Fe16 1 0.750000 0.778490 0.210481 1\n Fe Fe17 1 0.750000 0.445319 0.278430 1\n Fe Fe18 1 0.750000 0.111868 0.244434 1\n Fe Fe19 1 0.250000 0.555974 0.323143 1\n Fe Fe20 1 0.250000 0.218206 0.390791 1\n Fe Fe21 1 0.250000 0.891055 0.357011 1\n Fe Fe22 1 0.750000 0.778358 0.312352 1\n Fe Fe23 1 0.750000 0.446192 0.380135 1\n Fe Fe24 1 0.750000 0.112107 0.345643 1\n Fe Fe25 1 0.250000 0.558097 0.423969 1\n Fe Fe26 1 0.250000 0.232458 0.489384 1\n Fe Fe27 1 0.250000 0.886905 0.457521 1\n Fe Fe28 1 0.750000 0.782338 0.412982 1\n Fe Fe29 1 0.750000 0.464317 0.477299 1\n Fe Fe30 1 0.750000 0.109310 0.447942 1\n", "surface_energy": 3.1899578301105116, "surface_energy_EV_PER_ANG2": 0.19910151663375428, "tasks": { "OUC": 1065, "slab": 1687 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.50727402\n_cell_length_b 4.60204418\n_cell_length_c 23.84597031\n_cell_angle_alpha 86.84379493\n_cell_angle_beta 90.00503757\n_cell_angle_gamma 66.16851430\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe32\n_cell_volume 652.037155212\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.645808 0.989596 0.369798 1\n Fe Fe2 1 0.645808 0.489596 0.119798 1\n Fe Fe3 1 0.270808 0.052096 0.401048 1\n Fe Fe4 1 0.270808 0.552096 0.151048 1\n Fe Fe5 1 0.020808 0.927096 0.338548 1\n Fe Fe6 1 0.020808 0.427096 0.088548 1\n Fe Fe7 1 0.895808 0.114596 0.432298 1\n Fe Fe8 1 0.895808 0.614596 0.182298 1\n Fe Fe9 1 0.520808 0.177096 0.463548 1\n Fe Fe10 1 0.520808 0.677096 0.213548 1\n Fe Fe11 1 0.145808 0.239596 0.494798 1\n Fe Fe12 1 0.145808 0.739596 0.244798 1\n Fe Fe13 1 0.770808 0.802096 0.276048 1\n Fe Fe14 1 0.770808 0.302096 0.026048 1\n Fe Fe15 1 0.395808 0.864596 0.307298 1\n Fe Fe16 1 0.395808 0.364596 0.057298 1\n Fe Fe17 1 0.729192 0.447904 0.348952 1\n Fe Fe18 1 0.729192 0.947904 0.098952 1\n Fe Fe19 1 0.354192 0.510404 0.380202 1\n Fe Fe20 1 0.354192 0.010404 0.130202 1\n Fe Fe21 1 0.104192 0.385404 0.317702 1\n Fe Fe22 1 0.104192 0.885404 0.067702 1\n Fe Fe23 1 0.979192 0.572904 0.411452 1\n Fe Fe24 1 0.979192 0.072904 0.161452 1\n Fe Fe25 1 0.604192 0.635404 0.442702 1\n Fe Fe26 1 0.604192 0.135404 0.192702 1\n Fe Fe27 1 0.229192 0.697904 0.473952 1\n Fe Fe28 1 0.229192 0.197904 0.223952 1\n Fe Fe29 1 0.854192 0.260404 0.255202 1\n Fe Fe30 1 0.854192 0.760404 0.005202 1\n Fe Fe31 1 0.479192 0.322904 0.286452 1\n Fe Fe32 1 0.479192 0.822904 0.036452 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.50727402\n_cell_length_b 4.60204418\n_cell_length_c 23.84597031\n_cell_angle_alpha 86.84379493\n_cell_angle_beta 90.00503757\n_cell_angle_gamma 66.16851430\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe32\n_cell_volume 652.037155212\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.647902 0.984463 0.370266 1\n Fe Fe2 1 0.643791 0.488158 0.118503 1\n Fe Fe3 1 0.273298 0.056436 0.401235 1\n Fe Fe4 1 0.271243 0.553851 0.150319 1\n Fe Fe5 1 0.019877 0.927189 0.339009 1\n Fe Fe6 1 0.022099 0.428785 0.086080 1\n Fe Fe7 1 0.890111 0.118745 0.433098 1\n Fe Fe8 1 0.895978 0.613891 0.181760 1\n Fe Fe9 1 0.512581 0.184453 0.460367 1\n Fe Fe10 1 0.520663 0.676627 0.213479 1\n Fe Fe11 1 0.152386 0.234028 0.489390 1\n Fe Fe12 1 0.145309 0.739838 0.244925 1\n Fe Fe13 1 0.771506 0.801417 0.276258 1\n Fe Fe14 1 0.772834 0.298397 0.028243 1\n Fe Fe15 1 0.396231 0.864159 0.306858 1\n Fe Fe16 1 0.395645 0.369443 0.057510 1\n Fe Fe17 1 0.728757 0.446149 0.349681 1\n Fe Fe18 1 0.726702 0.943564 0.098765 1\n Fe Fe19 1 0.356209 0.511842 0.381497 1\n Fe Fe20 1 0.352098 0.015537 0.129734 1\n Fe Fe21 1 0.104022 0.386109 0.318240 1\n Fe Fe22 1 0.109889 0.881255 0.066902 1\n Fe Fe23 1 0.977901 0.571215 0.413920 1\n Fe Fe24 1 0.980123 0.072811 0.160991 1\n Fe Fe25 1 0.604355 0.630557 0.442490 1\n Fe Fe26 1 0.603769 0.135841 0.193142 1\n Fe Fe27 1 0.227166 0.701603 0.471757 1\n Fe Fe28 1 0.228494 0.198583 0.223742 1\n Fe Fe29 1 0.854691 0.260162 0.255075 1\n Fe Fe30 1 0.847614 0.765972 0.010610 1\n Fe Fe31 1 0.479337 0.323373 0.286521 1\n Fe Fe32 1 0.487419 0.815547 0.039633 1\n", "surface_energy": 3.6106541003369843, "surface_energy_EV_PER_ANG2": 0.2253593137286308, "tasks": { "OUC": 1103, "slab": 1244 } }, { "area_fraction": 0.11150804097562436, "initial_structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25961765\n_cell_length_b 4.60284622\n_cell_length_c 25.08316408\n_cell_angle_alpha 83.98317065\n_cell_angle_beta 89.99999677\n_cell_angle_gamma 89.99999581\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe24\n_cell_volume 489.080475484\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.333317 0.833333 0.104167 1\n Fe Fe2 1 0.833317 0.666667 0.145833 1\n Fe Fe3 1 0.333317 0.166667 0.020833 1\n Fe Fe4 1 0.333317 0.500000 0.187500 1\n Fe Fe5 1 0.833317 0.000000 0.062500 1\n Fe Fe6 1 0.833317 0.333333 0.229167 1\n Fe Fe7 1 0.166683 0.333333 0.104167 1\n Fe Fe8 1 0.666683 0.166667 0.145833 1\n Fe Fe9 1 0.166683 0.666667 0.020833 1\n Fe Fe10 1 0.166683 0.000000 0.187500 1\n Fe Fe11 1 0.666683 0.500000 0.062500 1\n Fe Fe12 1 0.666683 0.833333 0.229167 1\n Fe Fe13 1 0.333317 0.833333 0.354167 1\n Fe Fe14 1 0.833317 0.666667 0.395833 1\n Fe Fe15 1 0.333317 0.166667 0.270833 1\n Fe Fe16 1 0.333317 0.500000 0.437500 1\n Fe Fe17 1 0.833317 0.000000 0.312500 1\n Fe Fe18 1 0.833317 0.333333 0.479167 1\n Fe Fe19 1 0.166683 0.333333 0.354167 1\n Fe Fe20 1 0.666683 0.166667 0.395833 1\n Fe Fe21 1 0.166683 0.666667 0.270833 1\n Fe Fe22 1 0.166683 0.000000 0.437500 1\n Fe Fe23 1 0.666683 0.500000 0.312500 1\n Fe Fe24 1 0.666683 0.833333 0.479167 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25961765\n_cell_length_b 4.60284622\n_cell_length_c 25.08316408\n_cell_angle_alpha 83.98317065\n_cell_angle_beta 89.99999677\n_cell_angle_gamma 89.99999581\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe24\n_cell_volume 489.080475484\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.337668 0.828852 0.104006 1\n Fe Fe2 1 0.831936 0.669684 0.144868 1\n Fe Fe3 1 0.327655 0.166128 0.025158 1\n Fe Fe4 1 0.334056 0.498291 0.187557 1\n Fe Fe5 1 0.826212 0.004680 0.060643 1\n Fe Fe6 1 0.832848 0.334891 0.228927 1\n Fe Fe7 1 0.162332 0.328852 0.104006 1\n Fe Fe8 1 0.668064 0.169684 0.144868 1\n Fe Fe9 1 0.172345 0.666128 0.025158 1\n Fe Fe10 1 0.165944 0.998291 0.187557 1\n Fe Fe11 1 0.673788 0.504680 0.060643 1\n Fe Fe12 1 0.667152 0.834891 0.228927 1\n Fe Fe13 1 0.331936 0.830316 0.355132 1\n Fe Fe14 1 0.837668 0.671148 0.395994 1\n Fe Fe15 1 0.332848 0.165109 0.271073 1\n Fe Fe16 1 0.326212 0.495320 0.439357 1\n Fe Fe17 1 0.834056 0.001709 0.312443 1\n Fe Fe18 1 0.827655 0.333872 0.474842 1\n Fe Fe19 1 0.168064 0.330316 0.355132 1\n Fe Fe20 1 0.662332 0.171148 0.395994 1\n Fe Fe21 1 0.167152 0.665109 0.271073 1\n Fe Fe22 1 0.173788 0.995320 0.439357 1\n Fe Fe23 1 0.665944 0.501709 0.312443 1\n Fe Fe24 1 0.672345 0.833872 0.474842 1\n", "surface_energy": 3.533441906392049, "surface_energy_EV_PER_ANG2": 0.22054010741438193, "tasks": { "OUC": 1073, "slab": 1194 } }, { "area_fraction": 0.03987440703962043, "initial_structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.45975138\n_cell_length_b 3.88921100\n_cell_length_c 24.59750881\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99998464\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe10\n_cell_volume 203.786092266\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.666667 0.750000 0.033333 1\n Fe Fe2 1 0.333333 0.250000 0.066667 1\n Fe Fe3 1 0.666667 0.750000 0.133333 1\n Fe Fe4 1 0.333333 0.250000 0.166667 1\n Fe Fe5 1 0.666667 0.750000 0.233333 1\n Fe Fe6 1 0.333333 0.250000 0.266667 1\n Fe Fe7 1 0.666667 0.750000 0.333333 1\n Fe Fe8 1 0.333333 0.250000 0.366667 1\n Fe Fe9 1 0.666667 0.750000 0.433333 1\n Fe Fe10 1 0.333333 0.250000 0.466667 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.45975138\n_cell_length_b 3.88921100\n_cell_length_c 24.59750881\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99998464\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe10\n_cell_volume 203.786092266\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.687451 0.750000 0.037490 1\n Fe Fe2 1 0.329227 0.250000 0.065846 1\n Fe Fe3 1 0.664678 0.750000 0.132935 1\n Fe Fe4 1 0.327947 0.250000 0.165590 1\n Fe Fe5 1 0.668034 0.750000 0.233606 1\n Fe Fe6 1 0.331966 0.250000 0.266394 1\n Fe Fe7 1 0.672053 0.750000 0.334410 1\n Fe Fe8 1 0.335322 0.250000 0.367065 1\n Fe Fe9 1 0.670773 0.750000 0.434154 1\n Fe Fe10 1 0.312549 0.250000 0.462510 1\n", "surface_energy": 3.2643177251552205, "surface_energy_EV_PER_ANG2": 0.20374269644509221, "tasks": { "OUC": 1009, "slab": 1492 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.60137280\n_cell_length_b 5.76785970\n_cell_length_c 23.77860787\n_cell_angle_alpha 92.53117903\n_cell_angle_beta 94.75158696\n_cell_angle_gamma 103.19256101\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe30\n_cell_volume 611.024093488\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.315604 0.637886 0.067639 1\n Fe Fe2 1 0.053474 0.303147 0.009175 1\n Fe Fe3 1 0.687743 0.975259 0.039107 1\n Fe Fe4 1 0.215699 0.027908 0.062624 1\n Fe Fe5 1 0.843019 0.692532 0.096160 1\n Fe Fe6 1 0.584796 0.364580 0.031715 1\n Fe Fe7 1 0.220380 0.639708 0.169025 1\n Fe Fe8 1 0.950371 0.306272 0.102688 1\n Fe Fe9 1 0.587710 0.973262 0.135771 1\n Fe Fe10 1 0.114776 0.027622 0.163459 1\n Fe Fe11 1 0.748006 0.694694 0.196403 1\n Fe Fe12 1 0.476320 0.360216 0.129260 1\n Fe Fe13 1 0.120255 0.638278 0.269393 1\n Fe Fe14 1 0.851503 0.305910 0.203107 1\n Fe Fe15 1 0.485728 0.972478 0.236203 1\n Fe Fe16 1 0.014270 0.027535 0.263802 1\n Fe Fe17 1 0.648493 0.694095 0.296894 1\n Fe Fe18 1 0.379751 0.361728 0.230610 1\n Fe Fe19 1 0.023668 0.639796 0.370741 1\n Fe Fe20 1 0.751985 0.305291 0.303606 1\n Fe Fe21 1 0.385239 0.972403 0.336544 1\n Fe Fe22 1 0.912265 0.026729 0.364228 1\n Fe Fe23 1 0.549634 0.693712 0.397300 1\n Fe Fe24 1 0.279619 0.360270 0.330977 1\n Fe Fe25 1 0.915183 0.635417 0.468282 1\n Fe Fe26 1 0.657006 0.307451 0.403836 1\n Fe Fe27 1 0.284318 0.972097 0.437370 1\n Fe Fe28 1 0.812271 0.024777 0.460886 1\n Fe Fe29 1 0.446512 0.696825 0.490833 1\n Fe Fe30 1 0.184408 0.362122 0.432363 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.60137280\n_cell_length_b 5.76785970\n_cell_length_c 23.77860787\n_cell_angle_alpha 92.53117903\n_cell_angle_beta 94.75158696\n_cell_angle_gamma 103.19256101\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe30\n_cell_volume 611.024093488\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.315612 0.637883 0.067643 1\n Fe Fe2 1 0.053466 0.303153 0.009182 1\n Fe Fe3 1 0.687734 0.975276 0.039111 1\n Fe Fe4 1 0.215705 0.027923 0.062629 1\n Fe Fe5 1 0.843008 0.692533 0.096160 1\n Fe Fe6 1 0.584790 0.364585 0.031721 1\n Fe Fe7 1 0.220379 0.639703 0.169022 1\n Fe Fe8 1 0.950374 0.306261 0.102686 1\n Fe Fe9 1 0.587705 0.973273 0.135774 1\n Fe Fe10 1 0.114779 0.027625 0.163459 1\n Fe Fe11 1 0.748003 0.694687 0.196399 1\n Fe Fe12 1 0.476317 0.360225 0.129259 1\n Fe Fe13 1 0.120258 0.638277 0.269390 1\n Fe Fe14 1 0.851511 0.305918 0.203106 1\n Fe Fe15 1 0.485732 0.972479 0.236198 1\n Fe Fe16 1 0.014263 0.027531 0.263800 1\n Fe Fe17 1 0.648484 0.694086 0.296888 1\n Fe Fe18 1 0.379744 0.361727 0.230607 1\n Fe Fe19 1 0.023675 0.639786 0.370740 1\n Fe Fe20 1 0.751985 0.305299 0.303603 1\n Fe Fe21 1 0.385231 0.972393 0.336539 1\n Fe Fe22 1 0.912273 0.026725 0.364226 1\n Fe Fe23 1 0.549637 0.693723 0.397312 1\n Fe Fe24 1 0.279620 0.360280 0.330978 1\n Fe Fe25 1 0.915190 0.635413 0.468280 1\n Fe Fe26 1 0.657022 0.307462 0.403839 1\n Fe Fe27 1 0.284319 0.972077 0.437371 1\n Fe Fe28 1 0.812269 0.024752 0.460886 1\n Fe Fe29 1 0.446523 0.696820 0.490830 1\n Fe Fe30 1 0.184395 0.362125 0.432360 1\n", "surface_energy": 3.67166136313884, "surface_energy_EV_PER_ANG2": 0.22916708774835906, "tasks": { "OUC": 1184, "slab": 1261 } }, { "area_fraction": 0.17616861780573442, "initial_structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.45972942\n_cell_length_b 2.45972942\n_cell_length_c 23.33517200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99998448\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe6\n_cell_volume 122.269005054\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.333333 0.666667 0.125000 1\n Fe Fe2 1 0.666667 0.333333 0.041667 1\n Fe Fe3 1 0.333333 0.666667 0.291667 1\n Fe Fe4 1 0.666667 0.333333 0.208333 1\n Fe Fe5 1 0.333333 0.666667 0.458333 1\n Fe Fe6 1 0.666667 0.333333 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.45972942\n_cell_length_b 2.45972942\n_cell_length_c 23.33517200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99998448\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe6\n_cell_volume 122.269005054\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.333333 0.666667 0.124115 1\n Fe Fe2 1 0.666667 0.333333 0.043622 1\n Fe Fe3 1 0.333333 0.666667 0.292308 1\n Fe Fe4 1 0.666667 0.333333 0.207692 1\n Fe Fe5 1 0.333333 0.666667 0.456378 1\n Fe Fe6 1 0.666667 0.333333 0.375885 1\n", "surface_energy": 2.885011018891779, "surface_energy_EV_PER_ANG2": 0.18006823286016488, "tasks": { "OUC": 1010, "slab": 1217 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.45989786\n_cell_length_b 4.60171901\n_cell_length_c 25.55874955\n_cell_angle_alpha 117.57101444\n_cell_angle_beta 89.99999097\n_cell_angle_gamma 74.49751461\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe12\n_cell_volume 244.527229751\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.125000 0.750000 0.090292 1\n Fe Fe2 1 0.625000 0.750000 0.006959 1\n Fe Fe3 1 0.875000 0.250000 0.076374 1\n Fe Fe4 1 0.375000 0.250000 0.159708 1\n Fe Fe5 1 0.125000 0.750000 0.256959 1\n Fe Fe6 1 0.625000 0.750000 0.173626 1\n Fe Fe7 1 0.875000 0.250000 0.243041 1\n Fe Fe8 1 0.375000 0.250000 0.326374 1\n Fe Fe9 1 0.125000 0.750000 0.423626 1\n Fe Fe10 1 0.625000 0.750000 0.340292 1\n Fe Fe11 1 0.875000 0.250000 0.409708 1\n Fe Fe12 1 0.375000 0.250000 0.493041 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.45989786\n_cell_length_b 4.60171901\n_cell_length_c 25.55874955\n_cell_angle_alpha 117.57101444\n_cell_angle_beta 89.99999097\n_cell_angle_gamma 74.49751461\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe12\n_cell_volume 244.527229751\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.129399 0.741201 0.089336 1\n Fe Fe2 1 0.620973 0.758055 0.015543 1\n Fe Fe3 1 0.877486 0.245029 0.073974 1\n Fe Fe4 1 0.375827 0.248346 0.158511 1\n Fe Fe5 1 0.125046 0.749907 0.257295 1\n Fe Fe6 1 0.625995 0.748011 0.174299 1\n Fe Fe7 1 0.874954 0.250093 0.242705 1\n Fe Fe8 1 0.374005 0.251989 0.325701 1\n Fe Fe9 1 0.122514 0.754971 0.426026 1\n Fe Fe10 1 0.624173 0.751654 0.341489 1\n Fe Fe11 1 0.870601 0.258799 0.410664 1\n Fe Fe12 1 0.379027 0.241945 0.484457 1\n", "surface_energy": 3.943868629070689, "surface_energy_EV_PER_ANG2": 0.2461569297375496, "tasks": { "OUC": 1058, "slab": 1512 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26016900\n_cell_length_b 8.15782632\n_cell_length_c 24.59806100\n_cell_angle_alpha 98.67118611\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.86410807\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe40\n_cell_volume 815.091075216\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.729258 0.875000 0.093750 1\n Fe Fe2 1 0.979258 0.375000 0.068750 1\n Fe Fe3 1 0.479258 0.375000 0.018750 1\n Fe Fe4 1 0.229258 0.875000 0.043750 1\n Fe Fe5 1 0.520742 0.625000 0.081250 1\n Fe Fe6 1 0.770742 0.125000 0.056250 1\n Fe Fe7 1 0.270742 0.125000 0.006250 1\n Fe Fe8 1 0.020742 0.625000 0.031250 1\n Fe Fe9 1 0.729258 0.875000 0.193750 1\n Fe Fe10 1 0.979258 0.375000 0.168750 1\n Fe Fe11 1 0.479258 0.375000 0.118750 1\n Fe Fe12 1 0.229258 0.875000 0.143750 1\n Fe Fe13 1 0.520742 0.625000 0.181250 1\n Fe Fe14 1 0.770742 0.125000 0.156250 1\n Fe Fe15 1 0.270742 0.125000 0.106250 1\n Fe Fe16 1 0.020742 0.625000 0.131250 1\n Fe Fe17 1 0.729258 0.875000 0.293750 1\n Fe Fe18 1 0.979258 0.375000 0.268750 1\n Fe Fe19 1 0.479258 0.375000 0.218750 1\n Fe Fe20 1 0.229258 0.875000 0.243750 1\n Fe Fe21 1 0.520742 0.625000 0.281250 1\n Fe Fe22 1 0.770742 0.125000 0.256250 1\n Fe Fe23 1 0.270742 0.125000 0.206250 1\n Fe Fe24 1 0.020742 0.625000 0.231250 1\n Fe Fe25 1 0.729258 0.875000 0.393750 1\n Fe Fe26 1 0.979258 0.375000 0.368750 1\n Fe Fe27 1 0.479258 0.375000 0.318750 1\n Fe Fe28 1 0.229258 0.875000 0.343750 1\n Fe Fe29 1 0.520742 0.625000 0.381250 1\n Fe Fe30 1 0.770742 0.125000 0.356250 1\n Fe Fe31 1 0.270742 0.125000 0.306250 1\n Fe Fe32 1 0.020742 0.625000 0.331250 1\n Fe Fe33 1 0.729258 0.875000 0.493750 1\n Fe Fe34 1 0.979258 0.375000 0.468750 1\n Fe Fe35 1 0.479258 0.375000 0.418750 1\n Fe Fe36 1 0.229258 0.875000 0.443750 1\n Fe Fe37 1 0.520742 0.625000 0.481250 1\n Fe Fe38 1 0.770742 0.125000 0.456250 1\n Fe Fe39 1 0.270742 0.125000 0.406250 1\n Fe Fe40 1 0.020742 0.625000 0.431250 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26016900\n_cell_length_b 8.15782632\n_cell_length_c 24.59806100\n_cell_angle_alpha 98.67118611\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.86410807\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe40\n_cell_volume 815.091075216\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.726132 0.874776 0.092491 1\n Fe Fe2 1 0.975561 0.371358 0.067830 1\n Fe Fe3 1 0.483725 0.374787 0.021668 1\n Fe Fe4 1 0.228215 0.878551 0.044273 1\n Fe Fe5 1 0.528824 0.625419 0.079918 1\n Fe Fe6 1 0.765374 0.123666 0.054986 1\n Fe Fe7 1 0.260453 0.130090 0.011746 1\n Fe Fe8 1 0.026123 0.625623 0.033832 1\n Fe Fe9 1 0.729463 0.874596 0.192961 1\n Fe Fe10 1 0.978756 0.374654 0.168823 1\n Fe Fe11 1 0.481153 0.373760 0.117641 1\n Fe Fe12 1 0.228687 0.874632 0.143270 1\n Fe Fe13 1 0.521750 0.624803 0.180804 1\n Fe Fe14 1 0.770934 0.124426 0.156278 1\n Fe Fe15 1 0.272689 0.123776 0.106611 1\n Fe Fe16 1 0.021027 0.624194 0.129992 1\n Fe Fe17 1 0.729172 0.875036 0.293417 1\n Fe Fe18 1 0.978712 0.375379 0.269051 1\n Fe Fe19 1 0.479088 0.375080 0.218767 1\n Fe Fe20 1 0.229747 0.874655 0.243595 1\n Fe Fe21 1 0.520912 0.624920 0.281233 1\n Fe Fe22 1 0.770253 0.125345 0.256405 1\n Fe Fe23 1 0.270828 0.124964 0.206583 1\n Fe Fe24 1 0.021288 0.624621 0.230949 1\n Fe Fe25 1 0.727311 0.876224 0.393389 1\n Fe Fe26 1 0.978973 0.375806 0.370008 1\n Fe Fe27 1 0.478250 0.375197 0.319196 1\n Fe Fe28 1 0.229066 0.875574 0.343722 1\n Fe Fe29 1 0.518847 0.626240 0.382359 1\n Fe Fe30 1 0.771313 0.125368 0.356730 1\n Fe Fe31 1 0.270537 0.125404 0.307039 1\n Fe Fe32 1 0.021244 0.625346 0.331177 1\n Fe Fe33 1 0.739547 0.869910 0.488254 1\n Fe Fe34 1 0.973877 0.374377 0.466168 1\n Fe Fe35 1 0.471176 0.374581 0.420082 1\n Fe Fe36 1 0.234626 0.876334 0.445014 1\n Fe Fe37 1 0.516275 0.625213 0.478332 1\n Fe Fe38 1 0.771785 0.121449 0.455727 1\n Fe Fe39 1 0.273868 0.125224 0.407509 1\n Fe Fe40 1 0.024439 0.628642 0.432170 1\n", "surface_energy": 3.7118499116189505, "surface_energy_EV_PER_ANG2": 0.2316754597644938, "tasks": { "OUC": 1092, "slab": 1508 } }, { "area_fraction": 0.15017956959468928, "initial_structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.45958740\n_cell_length_b 8.15817900\n_cell_length_c 25.55782276\n_cell_angle_alpha 105.13329027\n_cell_angle_beta 89.99999096\n_cell_angle_gamma 81.32997609\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe24\n_cell_volume 488.979028319\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.312500 0.375000 0.059040 1\n Fe Fe2 1 0.062500 0.875000 0.100707 1\n Fe Fe3 1 0.812500 0.375000 0.142373 1\n Fe Fe4 1 0.562500 0.875000 0.017373 1\n Fe Fe5 1 0.937500 0.125000 0.065960 1\n Fe Fe6 1 0.687500 0.625000 0.107627 1\n Fe Fe7 1 0.437500 0.125000 0.149293 1\n Fe Fe8 1 0.187500 0.625000 0.024293 1\n Fe Fe9 1 0.312500 0.375000 0.225707 1\n Fe Fe10 1 0.062500 0.875000 0.267373 1\n Fe Fe11 1 0.812500 0.375000 0.309040 1\n Fe Fe12 1 0.562500 0.875000 0.184040 1\n Fe Fe13 1 0.937500 0.125000 0.232627 1\n Fe Fe14 1 0.687500 0.625000 0.274293 1\n Fe Fe15 1 0.437500 0.125000 0.315960 1\n Fe Fe16 1 0.187500 0.625000 0.190960 1\n Fe Fe17 1 0.312500 0.375000 0.392373 1\n Fe Fe18 1 0.062500 0.875000 0.434040 1\n Fe Fe19 1 0.812500 0.375000 0.475707 1\n Fe Fe20 1 0.562500 0.875000 0.350707 1\n Fe Fe21 1 0.937500 0.125000 0.399293 1\n Fe Fe22 1 0.687500 0.625000 0.440960 1\n Fe Fe23 1 0.437500 0.125000 0.482627 1\n Fe Fe24 1 0.187500 0.625000 0.357627 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.45958740\n_cell_length_b 8.15817900\n_cell_length_c 25.55782276\n_cell_angle_alpha 105.13329027\n_cell_angle_beta 89.99999096\n_cell_angle_gamma 81.32997609\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe24\n_cell_volume 488.979028319\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.312662 0.374676 0.059574 1\n Fe Fe2 1 0.064511 0.870978 0.099628 1\n Fe Fe3 1 0.812343 0.375315 0.141071 1\n Fe Fe4 1 0.562492 0.875015 0.020659 1\n Fe Fe5 1 0.936580 0.126840 0.064861 1\n Fe Fe6 1 0.688025 0.623949 0.107412 1\n Fe Fe7 1 0.437724 0.124552 0.147926 1\n Fe Fe8 1 0.185465 0.629070 0.027144 1\n Fe Fe9 1 0.312955 0.374091 0.225608 1\n Fe Fe10 1 0.062217 0.875565 0.267952 1\n Fe Fe11 1 0.812288 0.375424 0.308629 1\n Fe Fe12 1 0.562526 0.874949 0.184314 1\n Fe Fe13 1 0.937783 0.124435 0.232048 1\n Fe Fe14 1 0.687045 0.625909 0.274392 1\n Fe Fe15 1 0.437474 0.125051 0.315686 1\n Fe Fe16 1 0.187712 0.624576 0.191371 1\n Fe Fe17 1 0.311975 0.376051 0.392588 1\n Fe Fe18 1 0.063420 0.873160 0.435139 1\n Fe Fe19 1 0.814535 0.370930 0.472856 1\n Fe Fe20 1 0.562276 0.875448 0.352074 1\n Fe Fe21 1 0.935489 0.129022 0.400372 1\n Fe Fe22 1 0.687338 0.625324 0.440426 1\n Fe Fe23 1 0.437508 0.124985 0.479341 1\n Fe Fe24 1 0.187657 0.624685 0.358929 1\n", "surface_energy": 3.3520439615938917, "surface_energy_EV_PER_ANG2": 0.2092181377059899, "tasks": { "OUC": 1095, "slab": 1232 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26019400\n_cell_length_b 4.60180177\n_cell_length_c 24.59227500\n_cell_angle_alpha 105.49788062\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.42668398\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe20\n_cell_volume 407.482552506\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.791742 0.750000 0.087500 1\n Fe Fe2 1 0.291742 0.750000 0.037500 1\n Fe Fe3 1 0.708258 0.250000 0.062500 1\n Fe Fe4 1 0.208258 0.250000 0.012500 1\n Fe Fe5 1 0.791742 0.750000 0.187500 1\n Fe Fe6 1 0.291742 0.750000 0.137500 1\n Fe Fe7 1 0.708258 0.250000 0.162500 1\n Fe Fe8 1 0.208258 0.250000 0.112500 1\n Fe Fe9 1 0.791742 0.750000 0.287500 1\n Fe Fe10 1 0.291742 0.750000 0.237500 1\n Fe Fe11 1 0.708258 0.250000 0.262500 1\n Fe Fe12 1 0.208258 0.250000 0.212500 1\n Fe Fe13 1 0.791742 0.750000 0.387500 1\n Fe Fe14 1 0.291742 0.750000 0.337500 1\n Fe Fe15 1 0.708258 0.250000 0.362500 1\n Fe Fe16 1 0.208258 0.250000 0.312500 1\n Fe Fe17 1 0.791742 0.750000 0.487500 1\n Fe Fe18 1 0.291742 0.750000 0.437500 1\n Fe Fe19 1 0.708258 0.250000 0.462500 1\n Fe Fe20 1 0.208258 0.250000 0.412500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26019400\n_cell_length_b 4.60180177\n_cell_length_c 24.59227500\n_cell_angle_alpha 105.49788062\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.42668398\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe20\n_cell_volume 407.482552506\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.793476 0.743866 0.084937 1\n Fe Fe2 1 0.291513 0.756722 0.038960 1\n Fe Fe3 1 0.701166 0.249796 0.060911 1\n Fe Fe4 1 0.200232 0.257497 0.018212 1\n Fe Fe5 1 0.792473 0.749237 0.186954 1\n Fe Fe6 1 0.294191 0.747394 0.136821 1\n Fe Fe7 1 0.709951 0.247613 0.162187 1\n Fe Fe8 1 0.211142 0.248735 0.112522 1\n Fe Fe9 1 0.791717 0.750496 0.287267 1\n Fe Fe10 1 0.291934 0.749361 0.237433 1\n Fe Fe11 1 0.708066 0.250639 0.262567 1\n Fe Fe12 1 0.208283 0.249504 0.212733 1\n Fe Fe13 1 0.788858 0.751265 0.387478 1\n Fe Fe14 1 0.290049 0.752387 0.337813 1\n Fe Fe15 1 0.705809 0.252606 0.363179 1\n Fe Fe16 1 0.207527 0.250763 0.313046 1\n Fe Fe17 1 0.799768 0.742503 0.481788 1\n Fe Fe18 1 0.298834 0.750204 0.439089 1\n Fe Fe19 1 0.708487 0.243278 0.461040 1\n Fe Fe20 1 0.206524 0.256134 0.415063 1\n", "surface_energy": 3.66962003503675, "surface_energy_EV_PER_ANG2": 0.2290396780637429, "tasks": { "OUC": 1070, "slab": 1226 } }, { "area_fraction": 0.21769744798926072, "initial_structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.45946510\n_cell_length_b 6.27102126\n_cell_length_c 23.07439740\n_cell_angle_alpha 94.79002804\n_cell_angle_beta 89.99998894\n_cell_angle_gamma 66.90884199\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe16\n_cell_volume 326.020282159\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.958388 0.041612 0.177097 1\n Fe Fe2 1 0.208388 0.291612 0.114597 1\n Fe Fe3 1 0.708388 0.791612 0.239597 1\n Fe Fe4 1 0.458388 0.541612 0.052097 1\n Fe Fe5 1 0.791612 0.708388 0.135403 1\n Fe Fe6 1 0.041612 0.958388 0.072903 1\n Fe Fe7 1 0.541612 0.458388 0.197903 1\n Fe Fe8 1 0.291612 0.208388 0.010403 1\n Fe Fe9 1 0.958388 0.041612 0.427097 1\n Fe Fe10 1 0.208388 0.291612 0.364597 1\n Fe Fe11 1 0.708388 0.791612 0.489597 1\n Fe Fe12 1 0.458388 0.541612 0.302097 1\n Fe Fe13 1 0.791612 0.708388 0.385403 1\n Fe Fe14 1 0.041612 0.958388 0.322903 1\n Fe Fe15 1 0.541612 0.458388 0.447903 1\n Fe Fe16 1 0.291612 0.208388 0.260403 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.45946510\n_cell_length_b 6.27102126\n_cell_length_c 23.07439740\n_cell_angle_alpha 94.79002804\n_cell_angle_beta 89.99998894\n_cell_angle_gamma 66.90884199\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe16\n_cell_volume 326.020282159\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.959573 0.040427 0.176632 1\n Fe Fe2 1 0.209688 0.290312 0.112824 1\n Fe Fe3 1 0.706835 0.793165 0.240334 1\n Fe Fe4 1 0.461026 0.538974 0.053186 1\n Fe Fe5 1 0.790320 0.709680 0.135680 1\n Fe Fe6 1 0.039812 0.960188 0.071356 1\n Fe Fe7 1 0.540729 0.459271 0.197642 1\n Fe Fe8 1 0.289733 0.210267 0.015275 1\n Fe Fe9 1 0.960188 0.039812 0.428644 1\n Fe Fe10 1 0.209680 0.290320 0.364320 1\n Fe Fe11 1 0.710267 0.789733 0.484725 1\n Fe Fe12 1 0.459271 0.540729 0.302358 1\n Fe Fe13 1 0.790312 0.709688 0.387176 1\n Fe Fe14 1 0.040427 0.959573 0.323368 1\n Fe Fe15 1 0.538974 0.461026 0.446814 1\n Fe Fe16 1 0.293165 0.206835 0.259666 1\n", "surface_energy": 3.4468625069447425, "surface_energy_EV_PER_ANG2": 0.21513624609167561, "tasks": { "OUC": 1072, "slab": 1208 } } ], "weighted_surface_energy": 3.2577715830355136, "weighted_surface_energy_EV_PER_ANG2": 0.20333411837179255 }, { "e_above_hull": 0.014801160000000202, "material_id": "mp-20745", "polymorph": 1, "pretty_formula": "Pb", "shape_factor": 5.2993061286788805, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.1093281040241181, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.01217100\n_cell_length_b 6.05954400\n_cell_length_c 21.06905500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb12\n_cell_volume 767.567052631\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.750000 0.333386 0.000000 1\n Pb Pb2 1 0.750000 0.833386 0.083333 1\n Pb Pb3 1 0.250000 0.666614 0.000000 1\n Pb Pb4 1 0.250000 0.166614 0.083333 1\n Pb Pb5 1 0.750000 0.333386 0.166667 1\n Pb Pb6 1 0.750000 0.833386 0.250000 1\n Pb Pb7 1 0.250000 0.666614 0.166667 1\n Pb Pb8 1 0.250000 0.166614 0.250000 1\n Pb Pb9 1 0.750000 0.333386 0.333333 1\n Pb Pb10 1 0.750000 0.833386 0.416667 1\n Pb Pb11 1 0.250000 0.666614 0.333333 1\n Pb Pb12 1 0.250000 0.166614 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.01217100\n_cell_length_b 6.05954400\n_cell_length_c 21.06905500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb12\n_cell_volume 767.567052631\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.750000 0.352131 0.009840 1\n Pb Pb2 1 0.750000 0.838318 0.080215 1\n Pb Pb3 1 0.250000 0.647869 0.009840 1\n Pb Pb4 1 0.250000 0.161682 0.080215 1\n Pb Pb5 1 0.750000 0.328876 0.171064 1\n Pb Pb6 1 0.750000 0.828876 0.245603 1\n Pb Pb7 1 0.250000 0.671124 0.171064 1\n Pb Pb8 1 0.250000 0.171124 0.245603 1\n Pb Pb9 1 0.750000 0.338318 0.336451 1\n Pb Pb10 1 0.750000 0.852131 0.406827 1\n Pb Pb11 1 0.250000 0.661682 0.336451 1\n Pb Pb12 1 0.250000 0.147869 0.406827 1\n", "surface_energy": 0.35311361944314895, "surface_energy_EV_PER_ANG2": 0.022039619618648584, "tasks": { "OUC": 1044, "slab": 1529 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.95949200\n_cell_length_b 9.34212907\n_cell_length_c 21.06793500\n_cell_angle_alpha 79.16802725\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb18\n_cell_volume 1152.0445687\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.750000 0.554882 0.037093 1\n Pb Pb2 1 0.750000 0.221548 0.148204 1\n Pb Pb3 1 0.750000 0.888215 0.092649 1\n Pb Pb4 1 0.250000 0.778452 0.018462 1\n Pb Pb5 1 0.250000 0.445118 0.129574 1\n Pb Pb6 1 0.250000 0.111785 0.074018 1\n Pb Pb7 1 0.750000 0.554882 0.203760 1\n Pb Pb8 1 0.750000 0.221548 0.314871 1\n Pb Pb9 1 0.750000 0.888215 0.259315 1\n Pb Pb10 1 0.250000 0.778452 0.185129 1\n Pb Pb11 1 0.250000 0.445118 0.296240 1\n Pb Pb12 1 0.250000 0.111785 0.240685 1\n Pb Pb13 1 0.750000 0.554882 0.370426 1\n Pb Pb14 1 0.750000 0.221548 0.481538 1\n Pb Pb15 1 0.750000 0.888215 0.425982 1\n Pb Pb16 1 0.250000 0.778452 0.351796 1\n Pb Pb17 1 0.250000 0.445118 0.462907 1\n Pb Pb18 1 0.250000 0.111785 0.407351 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.95949200\n_cell_length_b 9.34212907\n_cell_length_c 21.06793500\n_cell_angle_alpha 79.16802725\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb18\n_cell_volume 1152.0445687\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.750000 0.562721 0.040629 1\n Pb Pb2 1 0.750000 0.224673 0.139696 1\n Pb Pb3 1 0.750000 0.880054 0.089971 1\n Pb Pb4 1 0.250000 0.755199 0.030901 1\n Pb Pb5 1 0.250000 0.437493 0.132603 1\n Pb Pb6 1 0.250000 0.073835 0.082405 1\n Pb Pb7 1 0.750000 0.560887 0.201065 1\n Pb Pb8 1 0.750000 0.227013 0.307501 1\n Pb Pb9 1 0.750000 0.889262 0.258246 1\n Pb Pb10 1 0.250000 0.772987 0.192499 1\n Pb Pb11 1 0.250000 0.439113 0.298935 1\n Pb Pb12 1 0.250000 0.110738 0.241754 1\n Pb Pb13 1 0.750000 0.562507 0.367397 1\n Pb Pb14 1 0.750000 0.244801 0.469099 1\n Pb Pb15 1 0.750000 0.926165 0.417595 1\n Pb Pb16 1 0.250000 0.775327 0.360304 1\n Pb Pb17 1 0.250000 0.437279 0.459371 1\n Pb Pb18 1 0.250000 0.119946 0.410029 1\n", "surface_energy": 0.3304093061969678, "surface_energy_EV_PER_ANG2": 0.02062252778164273, "tasks": { "OUC": 1049, "slab": 1532 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.35834751\n_cell_length_b 6.87415677\n_cell_length_c 34.46171239\n_cell_angle_alpha 88.51038481\n_cell_angle_beta 90.11503138\n_cell_angle_gamma 66.97042619\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb32\n_cell_volume 2039.39558283\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.520902 0.427049 0.338524 1\n Pb Pb2 1 0.520902 0.927049 0.088524 1\n Pb Pb3 1 0.145902 0.489549 0.369774 1\n Pb Pb4 1 0.145902 0.989549 0.119774 1\n Pb Pb5 1 0.895902 0.364549 0.307274 1\n Pb Pb6 1 0.895902 0.864549 0.057274 1\n Pb Pb7 1 0.770902 0.552049 0.401024 1\n Pb Pb8 1 0.770902 0.052049 0.151024 1\n Pb Pb9 1 0.395902 0.614549 0.432274 1\n Pb Pb10 1 0.395902 0.114549 0.182274 1\n Pb Pb11 1 0.020902 0.677049 0.463524 1\n Pb Pb12 1 0.020902 0.177049 0.213524 1\n Pb Pb13 1 0.645902 0.739549 0.494774 1\n Pb Pb14 1 0.645902 0.239549 0.244774 1\n Pb Pb15 1 0.270902 0.302049 0.276024 1\n Pb Pb16 1 0.270902 0.802049 0.026024 1\n Pb Pb17 1 0.854098 0.010451 0.380226 1\n Pb Pb18 1 0.854098 0.510451 0.130226 1\n Pb Pb19 1 0.479098 0.072951 0.411476 1\n Pb Pb20 1 0.479098 0.572951 0.161476 1\n Pb Pb21 1 0.229098 0.947951 0.348976 1\n Pb Pb22 1 0.229098 0.447951 0.098976 1\n Pb Pb23 1 0.104098 0.135451 0.442726 1\n Pb Pb24 1 0.104098 0.635451 0.192726 1\n Pb Pb25 1 0.729098 0.197951 0.473976 1\n Pb Pb26 1 0.729098 0.697951 0.223976 1\n Pb Pb27 1 0.354098 0.760451 0.255226 1\n Pb Pb28 1 0.354098 0.260451 0.005226 1\n Pb Pb29 1 0.979098 0.822951 0.286476 1\n Pb Pb30 1 0.979098 0.322951 0.036476 1\n Pb Pb31 1 0.604098 0.885451 0.317726 1\n Pb Pb32 1 0.604098 0.385451 0.067726 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.35834751\n_cell_length_b 6.87415677\n_cell_length_c 34.46171239\n_cell_angle_alpha 88.51038481\n_cell_angle_beta 90.11503138\n_cell_angle_gamma 66.97042619\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb32\n_cell_volume 2039.39558283\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.515972 0.440447 0.337109 1\n Pb Pb2 1 0.517432 0.919221 0.088438 1\n Pb Pb3 1 0.146325 0.476852 0.371566 1\n Pb Pb4 1 0.137871 0.996852 0.117725 1\n Pb Pb5 1 0.889046 0.375029 0.305421 1\n Pb Pb6 1 0.901041 0.868996 0.056402 1\n Pb Pb7 1 0.776431 0.537910 0.399382 1\n Pb Pb8 1 0.770824 0.054637 0.147523 1\n Pb Pb9 1 0.395126 0.617285 0.431986 1\n Pb Pb10 1 0.399341 0.104423 0.181070 1\n Pb Pb11 1 0.017783 0.672375 0.460407 1\n Pb Pb12 1 0.021372 0.176730 0.212064 1\n Pb Pb13 1 0.659044 0.738907 0.483836 1\n Pb Pb14 1 0.648841 0.233984 0.243714 1\n Pb Pb15 1 0.268100 0.297518 0.276219 1\n Pb Pb16 1 0.266292 0.804536 0.029856 1\n Pb Pb17 1 0.862129 0.003148 0.382275 1\n Pb Pb18 1 0.853675 0.523148 0.128434 1\n Pb Pb19 1 0.482568 0.080779 0.411562 1\n Pb Pb20 1 0.484028 0.559553 0.162891 1\n Pb Pb21 1 0.229176 0.945363 0.352477 1\n Pb Pb22 1 0.223569 0.462091 0.100618 1\n Pb Pb23 1 0.098959 0.131004 0.443598 1\n Pb Pb24 1 0.110954 0.624971 0.194579 1\n Pb Pb25 1 0.733708 0.195464 0.470144 1\n Pb Pb26 1 0.731900 0.702482 0.223781 1\n Pb Pb27 1 0.351158 0.766016 0.256286 1\n Pb Pb28 1 0.340956 0.261093 0.016164 1\n Pb Pb29 1 0.978628 0.823270 0.287936 1\n Pb Pb30 1 0.982217 0.327625 0.039593 1\n Pb Pb31 1 0.600659 0.895577 0.318930 1\n Pb Pb32 1 0.604874 0.382715 0.068014 1\n", "surface_energy": 0.33038958002058766, "surface_energy_EV_PER_ANG2": 0.020621296570497057, "tasks": { "OUC": 1097, "slab": 1550 } }, { "area_fraction": 0.38201171081733926, "initial_structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.50811277\n_cell_length_b 6.01232700\n_cell_length_c 28.06490019\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 120.00000513\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb8\n_cell_volume 512.637355712\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.666667 0.250000 0.041667 1\n Pb Pb2 1 0.333333 0.750000 0.083333 1\n Pb Pb3 1 0.666667 0.250000 0.166667 1\n Pb Pb4 1 0.333333 0.750000 0.208333 1\n Pb Pb5 1 0.666667 0.250000 0.291667 1\n Pb Pb6 1 0.333333 0.750000 0.333333 1\n Pb Pb7 1 0.666667 0.250000 0.416667 1\n Pb Pb8 1 0.333333 0.750000 0.458333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.50811277\n_cell_length_b 6.01232700\n_cell_length_c 28.06490019\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 120.00000513\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb8\n_cell_volume 512.637355712\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.731309 0.250000 0.057828 1\n Pb Pb2 1 0.292768 0.750000 0.073192 1\n Pb Pb3 1 0.703922 0.250000 0.175981 1\n Pb Pb4 1 0.278865 0.750000 0.194716 1\n Pb Pb5 1 0.721135 0.250000 0.305284 1\n Pb Pb6 1 0.296078 0.750000 0.324019 1\n Pb Pb7 1 0.707232 0.250000 0.426808 1\n Pb Pb8 1 0.268691 0.750000 0.442172 1\n", "surface_energy": 0.25811536547366587, "surface_energy_EV_PER_ANG2": 0.016110294702705294, "tasks": { "OUC": 1024, "slab": 1530 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.86313221\n_cell_length_b 8.52552528\n_cell_length_c 20.48933217\n_cell_angle_alpha 84.75987944\n_cell_angle_beta 85.99086935\n_cell_angle_gamma 74.17749657\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb18\n_cell_volume 1147.35490688\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.004667 0.805441 0.939818 1\n Pb Pb2 1 0.393556 0.472107 0.884263 1\n Pb Pb3 1 0.615778 0.138774 0.995374 1\n Pb Pb4 1 0.495333 0.861226 0.893515 1\n Pb Pb5 1 0.884222 0.527893 0.837960 1\n Pb Pb6 1 0.106445 0.194559 0.949071 1\n Pb Pb7 1 0.171333 0.805441 0.773151 1\n Pb Pb8 1 0.560223 0.472107 0.717596 1\n Pb Pb9 1 0.782445 0.138774 0.828707 1\n Pb Pb10 1 0.662000 0.861226 0.726848 1\n Pb Pb11 1 0.050888 0.527893 0.671293 1\n Pb Pb12 1 0.273111 0.194559 0.782404 1\n Pb Pb13 1 0.338000 0.805441 0.606485 1\n Pb Pb14 1 0.726889 0.472107 0.550929 1\n Pb Pb15 1 0.949111 0.138774 0.662040 1\n Pb Pb16 1 0.828667 0.861226 0.560182 1\n Pb Pb17 1 0.217555 0.527893 0.504626 1\n Pb Pb18 1 0.439778 0.194559 0.615737 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.86313221\n_cell_length_b 8.52552528\n_cell_length_c 20.48933217\n_cell_angle_alpha 84.75987944\n_cell_angle_beta 85.99086935\n_cell_angle_gamma 74.17749657\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb18\n_cell_volume 1147.35490688\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.986473 0.839897 0.931646 1\n Pb Pb2 1 0.406409 0.478841 0.875825 1\n Pb Pb3 1 0.610944 0.148970 0.976251 1\n Pb Pb4 1 0.478280 0.871162 0.896241 1\n Pb Pb5 1 0.895687 0.530519 0.844959 1\n Pb Pb6 1 0.106623 0.194384 0.950820 1\n Pb Pb7 1 0.166798 0.807520 0.769752 1\n Pb Pb8 1 0.551562 0.474806 0.710743 1\n Pb Pb9 1 0.798949 0.150131 0.822676 1\n Pb Pb10 1 0.666535 0.859147 0.730247 1\n Pb Pb11 1 0.034384 0.516536 0.677324 1\n Pb Pb12 1 0.281772 0.191860 0.789257 1\n Pb Pb13 1 0.355053 0.795505 0.603759 1\n Pb Pb14 1 0.726711 0.472282 0.549180 1\n Pb Pb15 1 0.937646 0.136148 0.655041 1\n Pb Pb16 1 0.846861 0.826770 0.568354 1\n Pb Pb17 1 0.222389 0.517697 0.523749 1\n Pb Pb18 1 0.426925 0.187825 0.624175 1\n", "surface_energy": 0.3381454453902882, "surface_energy_EV_PER_ANG2": 0.021105379633708298, "tasks": { "OUC": 1080, "slab": 1682 } }, { "area_fraction": 0.27937122492602934, "initial_structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.50629565\n_cell_length_b 3.50629565\n_cell_length_c 24.06755900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999331\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb4\n_cell_volume 256.247578945\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.333333 0.666667 0.062500 1\n Pb Pb2 1 0.666667 0.333333 0.187500 1\n Pb Pb3 1 0.333333 0.666667 0.312500 1\n Pb Pb4 1 0.666667 0.333333 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.50629565\n_cell_length_b 3.50629565\n_cell_length_c 24.06755900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999331\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb4\n_cell_volume 256.247578945\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.333333 0.666667 0.066558 1\n Pb Pb2 1 0.666667 0.333333 0.183498 1\n Pb Pb3 1 0.333333 0.666667 0.316502 1\n Pb Pb4 1 0.666667 0.333333 0.433442 1\n", "surface_energy": 0.21116719529578928, "surface_energy_EV_PER_ANG2": 0.01318002026541877, "tasks": { "OUC": 1028, "slab": 1523 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52295343\n_cell_length_b 9.21129194\n_cell_length_c 34.04389619\n_cell_angle_alpha 92.33437771\n_cell_angle_beta 89.99999464\n_cell_angle_gamma 67.51383730\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb16\n_cell_volume 1019.77201511\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.208431 0.791569 0.114608 1\n Pb Pb2 1 0.458431 0.041569 0.052108 1\n Pb Pb3 1 0.958431 0.541569 0.177108 1\n Pb Pb4 1 0.708431 0.291569 0.239608 1\n Pb Pb5 1 0.541569 0.958431 0.197892 1\n Pb Pb6 1 0.791569 0.208431 0.135392 1\n Pb Pb7 1 0.291569 0.708431 0.010392 1\n Pb Pb8 1 0.041569 0.458431 0.072892 1\n Pb Pb9 1 0.208431 0.791569 0.364608 1\n Pb Pb10 1 0.458431 0.041569 0.302108 1\n Pb Pb11 1 0.958431 0.541569 0.427108 1\n Pb Pb12 1 0.708431 0.291569 0.489608 1\n Pb Pb13 1 0.541569 0.958431 0.447892 1\n Pb Pb14 1 0.791569 0.208431 0.385392 1\n Pb Pb15 1 0.291569 0.708431 0.260392 1\n Pb Pb16 1 0.041569 0.458431 0.322892 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52295343\n_cell_length_b 9.21129194\n_cell_length_c 34.04389619\n_cell_angle_alpha 92.33437771\n_cell_angle_beta 89.99999464\n_cell_angle_gamma 67.51383730\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb16\n_cell_volume 1019.77201511\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.208746 0.791254 0.113465 1\n Pb Pb2 1 0.467959 0.032041 0.052043 1\n Pb Pb3 1 0.960067 0.539933 0.173925 1\n Pb Pb4 1 0.705619 0.294381 0.239560 1\n Pb Pb5 1 0.543490 0.956510 0.200181 1\n Pb Pb6 1 0.795594 0.204406 0.135209 1\n Pb Pb7 1 0.289588 0.710412 0.017093 1\n Pb Pb8 1 0.044060 0.455940 0.071479 1\n Pb Pb9 1 0.204406 0.795594 0.364791 1\n Pb Pb10 1 0.456510 0.043490 0.299819 1\n Pb Pb11 1 0.955940 0.544060 0.428521 1\n Pb Pb12 1 0.710412 0.289588 0.482907 1\n Pb Pb13 1 0.532041 0.967959 0.447957 1\n Pb Pb14 1 0.791254 0.208746 0.386535 1\n Pb Pb15 1 0.294381 0.705619 0.260440 1\n Pb Pb16 1 0.039933 0.460067 0.326075 1\n", "surface_energy": 0.32299114950368696, "surface_energy_EV_PER_ANG2": 0.020159522837089, "tasks": { "OUC": 1076, "slab": 1548 } }, { "area_fraction": 0.33861706425663135, "initial_structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52259906\n_cell_length_b 6.88938077\n_cell_length_c 24.47955655\n_cell_angle_alpha 116.36920919\n_cell_angle_beta 89.99999042\n_cell_angle_gamma 75.18765089\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb8\n_cell_volume 510.139791276\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.375000 0.250000 0.072902 1\n Pb Pb2 1 0.875000 0.250000 0.197902 1\n Pb Pb3 1 0.625000 0.750000 0.177098 1\n Pb Pb4 1 0.125000 0.750000 0.052098 1\n Pb Pb5 1 0.375000 0.250000 0.322902 1\n Pb Pb6 1 0.875000 0.250000 0.447902 1\n Pb Pb7 1 0.625000 0.750000 0.427098 1\n Pb Pb8 1 0.125000 0.750000 0.302098 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52259906\n_cell_length_b 6.88938077\n_cell_length_c 24.47955655\n_cell_angle_alpha 116.36920919\n_cell_angle_beta 89.99999042\n_cell_angle_gamma 75.18765089\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb8\n_cell_volume 510.139791276\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.373867 0.252266 0.073185 1\n Pb Pb2 1 0.879760 0.240481 0.189634 1\n Pb Pb3 1 0.631593 0.736814 0.176308 1\n Pb Pb4 1 0.125216 0.749568 0.059398 1\n Pb Pb5 1 0.368407 0.263186 0.323692 1\n Pb Pb6 1 0.874784 0.250432 0.440602 1\n Pb Pb7 1 0.626133 0.747734 0.426815 1\n Pb Pb8 1 0.120240 0.759519 0.310366 1\n", "surface_energy": 0.28095621800736736, "surface_energy_EV_PER_ANG2": 0.017535908652125544, "tasks": { "OUC": 1034, "slab": 1527 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09863600\n_cell_length_b 12.34920541\n_cell_length_c 21.19506600\n_cell_angle_alpha 98.22297438\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.70442666\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb24\n_cell_volume 1529.90027529\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.854340 0.625000 0.385417 1\n Pb Pb2 1 0.104340 0.125000 0.343750 1\n Pb Pb3 1 0.604340 0.125000 0.260417 1\n Pb Pb4 1 0.354340 0.625000 0.302083 1\n Pb Pb5 1 0.395660 0.875000 0.406250 1\n Pb Pb6 1 0.645660 0.375000 0.364583 1\n Pb Pb7 1 0.145660 0.375000 0.281250 1\n Pb Pb8 1 0.895660 0.875000 0.322917 1\n Pb Pb9 1 0.854340 0.625000 0.552083 1\n Pb Pb10 1 0.104340 0.125000 0.510417 1\n Pb Pb11 1 0.604340 0.125000 0.427083 1\n Pb Pb12 1 0.354340 0.625000 0.468750 1\n Pb Pb13 1 0.395660 0.875000 0.572917 1\n Pb Pb14 1 0.645660 0.375000 0.531250 1\n Pb Pb15 1 0.145660 0.375000 0.447917 1\n Pb Pb16 1 0.895660 0.875000 0.489583 1\n Pb Pb17 1 0.854340 0.625000 0.718750 1\n Pb Pb18 1 0.104340 0.125000 0.677083 1\n Pb Pb19 1 0.604340 0.125000 0.593750 1\n Pb Pb20 1 0.354340 0.625000 0.635417 1\n Pb Pb21 1 0.395660 0.875000 0.739583 1\n Pb Pb22 1 0.645660 0.375000 0.697917 1\n Pb Pb23 1 0.145660 0.375000 0.614583 1\n Pb Pb24 1 0.895660 0.875000 0.656250 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09863600\n_cell_length_b 12.34920541\n_cell_length_c 21.19506600\n_cell_angle_alpha 98.22297438\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.70442666\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb24\n_cell_volume 1529.90027529\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.824069 0.641513 0.382399 1\n Pb Pb2 1 0.131888 0.131966 0.343634 1\n Pb Pb3 1 0.626533 0.147381 0.275286 1\n Pb Pb4 1 0.311849 0.628639 0.310726 1\n Pb Pb5 1 0.355600 0.878655 0.401182 1\n Pb Pb6 1 0.671369 0.383422 0.364944 1\n Pb Pb7 1 0.185668 0.380267 0.294164 1\n Pb Pb8 1 0.854387 0.892390 0.329266 1\n Pb Pb9 1 0.842060 0.627680 0.546207 1\n Pb Pb10 1 0.143412 0.121690 0.509204 1\n Pb Pb11 1 0.637788 0.129883 0.433263 1\n Pb Pb12 1 0.342459 0.623704 0.469822 1\n Pb Pb13 1 0.362212 0.870117 0.566737 1\n Pb Pb14 1 0.657541 0.376296 0.530178 1\n Pb Pb15 1 0.157940 0.372320 0.453793 1\n Pb Pb16 1 0.856588 0.878310 0.490796 1\n Pb Pb17 1 0.814332 0.619733 0.705836 1\n Pb Pb18 1 0.145614 0.107610 0.670734 1\n Pb Pb19 1 0.644400 0.121345 0.598818 1\n Pb Pb20 1 0.328631 0.616578 0.635056 1\n Pb Pb21 1 0.373467 0.852619 0.724714 1\n Pb Pb22 1 0.688151 0.371361 0.689274 1\n Pb Pb23 1 0.175931 0.358487 0.617601 1\n Pb Pb24 1 0.868112 0.868034 0.656366 1\n", "surface_energy": 0.3531417085700773, "surface_energy_EV_PER_ANG2": 0.022041372804135727, "tasks": { "OUC": 1501, "slab": 2915 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53178789\n_cell_length_b 12.35118804\n_cell_length_c 24.40036033\n_cell_angle_alpha 104.29671564\n_cell_angle_beta 89.99999851\n_cell_angle_gamma 81.78005058\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb16\n_cell_volume 1020.1346172\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.437500 0.125000 0.057334 1\n Pb Pb2 1 0.187500 0.625000 0.119834 1\n Pb Pb3 1 0.937500 0.125000 0.182334 1\n Pb Pb4 1 0.687500 0.625000 0.244834 1\n Pb Pb5 1 0.812500 0.375000 0.130166 1\n Pb Pb6 1 0.562500 0.875000 0.192666 1\n Pb Pb7 1 0.312500 0.375000 0.005166 1\n Pb Pb8 1 0.062500 0.875000 0.067666 1\n Pb Pb9 1 0.437500 0.125000 0.307334 1\n Pb Pb10 1 0.187500 0.625000 0.369834 1\n Pb Pb11 1 0.937500 0.125000 0.432334 1\n Pb Pb12 1 0.687500 0.625000 0.494834 1\n Pb Pb13 1 0.812500 0.375000 0.380166 1\n Pb Pb14 1 0.562500 0.875000 0.442666 1\n Pb Pb15 1 0.312500 0.375000 0.255166 1\n Pb Pb16 1 0.062500 0.875000 0.317666 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53178789\n_cell_length_b 12.35118804\n_cell_length_c 24.40036033\n_cell_angle_alpha 104.29671564\n_cell_angle_beta 89.99999851\n_cell_angle_gamma 81.78005058\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb16\n_cell_volume 1020.1346172\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.435646 0.128707 0.059452 1\n Pb Pb2 1 0.187498 0.625005 0.110534 1\n Pb Pb3 1 0.933225 0.133549 0.179294 1\n Pb Pb4 1 0.687368 0.625265 0.230163 1\n Pb Pb5 1 0.812556 0.374889 0.131258 1\n Pb Pb6 1 0.559017 0.881966 0.191915 1\n Pb Pb7 1 0.316177 0.367645 0.016810 1\n Pb Pb8 1 0.059093 0.881813 0.073947 1\n Pb Pb9 1 0.440983 0.118034 0.308085 1\n Pb Pb10 1 0.187444 0.625111 0.368742 1\n Pb Pb11 1 0.940907 0.118187 0.426053 1\n Pb Pb12 1 0.683823 0.632355 0.483190 1\n Pb Pb13 1 0.812502 0.374995 0.389466 1\n Pb Pb14 1 0.564354 0.871293 0.440548 1\n Pb Pb15 1 0.312632 0.374735 0.269837 1\n Pb Pb16 1 0.066775 0.866451 0.320706 1\n", "surface_energy": 0.3045151462355525, "surface_energy_EV_PER_ANG2": 0.01900634136324854, "tasks": { "OUC": 1077, "slab": 1547 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09401100\n_cell_length_b 6.88791176\n_cell_length_c 21.19902500\n_cell_angle_alpha 104.86107082\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 63.74481037\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb12\n_cell_volume 764.698830381\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.041514 0.250000 0.104167 1\n Pb Pb2 1 0.541514 0.250000 0.020833 1\n Pb Pb3 1 0.458486 0.750000 0.145833 1\n Pb Pb4 1 0.958486 0.750000 0.062500 1\n Pb Pb5 1 0.041514 0.250000 0.270833 1\n Pb Pb6 1 0.541514 0.250000 0.187500 1\n Pb Pb7 1 0.458486 0.750000 0.312500 1\n Pb Pb8 1 0.958486 0.750000 0.229167 1\n Pb Pb9 1 0.041514 0.250000 0.437500 1\n Pb Pb10 1 0.541514 0.250000 0.354167 1\n Pb Pb11 1 0.458486 0.750000 0.479167 1\n Pb Pb12 1 0.958486 0.750000 0.395833 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09401100\n_cell_length_b 6.88791176\n_cell_length_c 21.19902500\n_cell_angle_alpha 104.86107082\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 63.74481037\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb12\n_cell_volume 764.698830381\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.044783 0.268955 0.106161 1\n Pb Pb2 1 0.546277 0.257960 0.037356 1\n Pb Pb3 1 0.447960 0.748413 0.138891 1\n Pb Pb4 1 0.946357 0.772358 0.068508 1\n Pb Pb5 1 0.056282 0.254627 0.272739 1\n Pb Pb6 1 0.554808 0.249567 0.193117 1\n Pb Pb7 1 0.445192 0.750433 0.306883 1\n Pb Pb8 1 0.943718 0.745373 0.227261 1\n Pb Pb9 1 0.053643 0.227642 0.431492 1\n Pb Pb10 1 0.552040 0.251587 0.361109 1\n Pb Pb11 1 0.453723 0.742040 0.462644 1\n Pb Pb12 1 0.955217 0.731045 0.393839 1\n", "surface_energy": 0.36689788552041563, "surface_energy_EV_PER_ANG2": 0.022899965876445955, "tasks": { "OUC": 1051, "slab": 1531 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09488677\n_cell_length_b 6.88475362\n_cell_length_c 36.87400605\n_cell_angle_alpha 81.39887558\n_cell_angle_beta 90.00000061\n_cell_angle_gamma 89.99999501\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb24\n_cell_volume 1529.89765162\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.333665 0.166667 0.145833 1\n Pb Pb2 1 0.833665 0.000000 0.187500 1\n Pb Pb3 1 0.333665 0.500000 0.062500 1\n Pb Pb4 1 0.333665 0.833333 0.229167 1\n Pb Pb5 1 0.833665 0.333333 0.104167 1\n Pb Pb6 1 0.833665 0.666667 0.020833 1\n Pb Pb7 1 0.166335 0.000000 0.062500 1\n Pb Pb8 1 0.666335 0.833333 0.104167 1\n Pb Pb9 1 0.166335 0.333333 0.229167 1\n Pb Pb10 1 0.166335 0.666667 0.145833 1\n Pb Pb11 1 0.666335 0.166667 0.020833 1\n Pb Pb12 1 0.666335 0.500000 0.187500 1\n Pb Pb13 1 0.333665 0.166667 0.395833 1\n Pb Pb14 1 0.833665 0.000000 0.437500 1\n Pb Pb15 1 0.333665 0.500000 0.312500 1\n Pb Pb16 1 0.333665 0.833333 0.479167 1\n Pb Pb17 1 0.833665 0.333333 0.354167 1\n Pb Pb18 1 0.833665 0.666667 0.270833 1\n Pb Pb19 1 0.166335 0.000000 0.312500 1\n Pb Pb20 1 0.666335 0.833333 0.354167 1\n Pb Pb21 1 0.166335 0.333333 0.479167 1\n Pb Pb22 1 0.166335 0.666667 0.395833 1\n Pb Pb23 1 0.666335 0.166667 0.270833 1\n Pb Pb24 1 0.666335 0.500000 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09488677\n_cell_length_b 6.88475362\n_cell_length_c 36.87400605\n_cell_angle_alpha 81.39887558\n_cell_angle_beta 90.00000061\n_cell_angle_gamma 89.99999501\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb24\n_cell_volume 1529.89765162\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.330928 0.174040 0.144312 1\n Pb Pb2 1 0.831596 0.003506 0.187410 1\n Pb Pb3 1 0.323975 0.498264 0.060804 1\n Pb Pb4 1 0.335246 0.831225 0.228554 1\n Pb Pb5 1 0.835613 0.329188 0.103073 1\n Pb Pb6 1 0.821511 0.662611 0.026300 1\n Pb Pb7 1 0.176025 0.998264 0.060804 1\n Pb Pb8 1 0.664387 0.829188 0.103073 1\n Pb Pb9 1 0.164754 0.331225 0.228554 1\n Pb Pb10 1 0.169072 0.674040 0.144312 1\n Pb Pb11 1 0.678489 0.162611 0.026300 1\n Pb Pb12 1 0.668404 0.503506 0.187410 1\n Pb Pb13 1 0.335613 0.170812 0.396927 1\n Pb Pb14 1 0.823975 0.001736 0.439196 1\n Pb Pb15 1 0.331596 0.496494 0.312590 1\n Pb Pb16 1 0.321511 0.837389 0.473700 1\n Pb Pb17 1 0.830928 0.325960 0.355688 1\n Pb Pb18 1 0.835246 0.668775 0.271446 1\n Pb Pb19 1 0.168404 0.996494 0.312590 1\n Pb Pb20 1 0.669072 0.825960 0.355688 1\n Pb Pb21 1 0.178489 0.337389 0.473700 1\n Pb Pb22 1 0.164387 0.670812 0.396927 1\n Pb Pb23 1 0.664754 0.168775 0.271446 1\n Pb Pb24 1 0.676025 0.501736 0.439196 1\n", "surface_energy": 0.34075039504189186, "surface_energy_EV_PER_ANG2": 0.021267967810107764, "tasks": { "OUC": 1074, "slab": 1549 } } ], "weighted_surface_energy": 0.25273370009311746, "weighted_surface_energy_EV_PER_ANG2": 0.015774397554107113 }, { "e_above_hull": 0, "material_id": "mp-132", "polymorph": 0, "pretty_formula": "Ca", "shape_factor": 5.132776523228157, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.02136651398954918, "surfaces": [ { "area_fraction": 0.06265499607079199, "initial_structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.42746900\n_cell_length_b 6.75870700\n_cell_length_c 23.36754900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca12\n_cell_volume 1015.1185693\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.750000 0.333346 0.000000 1\n Ca Ca2 1 0.750000 0.833346 0.083333 1\n Ca Ca3 1 0.250000 0.666654 0.000000 1\n Ca Ca4 1 0.250000 0.166654 0.083333 1\n Ca Ca5 1 0.750000 0.333346 0.166667 1\n Ca Ca6 1 0.750000 0.833346 0.250000 1\n Ca Ca7 1 0.250000 0.666654 0.166667 1\n Ca Ca8 1 0.250000 0.166654 0.250000 1\n Ca Ca9 1 0.750000 0.333346 0.333333 1\n Ca Ca10 1 0.750000 0.833346 0.416667 1\n Ca Ca11 1 0.250000 0.666654 0.333333 1\n Ca Ca12 1 0.250000 0.166654 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.42746900\n_cell_length_b 6.75870700\n_cell_length_c 23.36754900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca12\n_cell_volume 1015.1185693\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.750000 0.315325 0.000277 1\n Ca Ca2 1 0.750000 0.819520 0.083452 1\n Ca Ca3 1 0.250000 0.684675 0.000277 1\n Ca Ca4 1 0.250000 0.180480 0.083452 1\n Ca Ca5 1 0.750000 0.324946 0.164860 1\n Ca Ca6 1 0.750000 0.824946 0.251807 1\n Ca Ca7 1 0.250000 0.675054 0.164860 1\n Ca Ca8 1 0.250000 0.175054 0.251807 1\n Ca Ca9 1 0.750000 0.319520 0.333214 1\n Ca Ca10 1 0.750000 0.815325 0.416390 1\n Ca Ca11 1 0.250000 0.680480 0.333214 1\n Ca Ca12 1 0.250000 0.184675 0.416390 1\n", "surface_energy": 0.5028244481936843, "surface_energy_EV_PER_ANG2": 0.0313838350121465, "tasks": { "OUC": 515, "slab": 595 } }, { "area_fraction": 0.01764387692087436, "initial_structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.43043900\n_cell_length_b 10.31470320\n_cell_length_c 23.37641600\n_cell_angle_alpha 79.11373654\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca18\n_cell_volume 1522.60955652\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.750000 0.555558 0.037037 1\n Ca Ca2 1 0.750000 0.222224 0.148148 1\n Ca Ca3 1 0.750000 0.888891 0.092593 1\n Ca Ca4 1 0.250000 0.777776 0.018519 1\n Ca Ca5 1 0.250000 0.444442 0.129630 1\n Ca Ca6 1 0.250000 0.111109 0.074074 1\n Ca Ca7 1 0.750000 0.555558 0.203704 1\n Ca Ca8 1 0.750000 0.222224 0.314815 1\n Ca Ca9 1 0.750000 0.888891 0.259259 1\n Ca Ca10 1 0.250000 0.777776 0.185185 1\n Ca Ca11 1 0.250000 0.444442 0.296296 1\n Ca Ca12 1 0.250000 0.111109 0.240741 1\n Ca Ca13 1 0.750000 0.555558 0.370370 1\n Ca Ca14 1 0.750000 0.222224 0.481481 1\n Ca Ca15 1 0.750000 0.888891 0.425926 1\n Ca Ca16 1 0.250000 0.777776 0.351852 1\n Ca Ca17 1 0.250000 0.444442 0.462963 1\n Ca Ca18 1 0.250000 0.111109 0.407407 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.43043900\n_cell_length_b 10.31470320\n_cell_length_c 23.37641600\n_cell_angle_alpha 79.11373654\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca18\n_cell_volume 1522.60955652\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.750000 0.533639 0.038874 1\n Ca Ca2 1 0.750000 0.212115 0.151685 1\n Ca Ca3 1 0.750000 0.879983 0.089969 1\n Ca Ca4 1 0.250000 0.766992 0.020948 1\n Ca Ca5 1 0.250000 0.446580 0.131150 1\n Ca Ca6 1 0.250000 0.121842 0.070627 1\n Ca Ca7 1 0.750000 0.550555 0.201701 1\n Ca Ca8 1 0.750000 0.213449 0.319592 1\n Ca Ca9 1 0.750000 0.883187 0.259893 1\n Ca Ca10 1 0.250000 0.786551 0.180408 1\n Ca Ca11 1 0.250000 0.449445 0.298299 1\n Ca Ca12 1 0.250000 0.116813 0.240107 1\n Ca Ca13 1 0.750000 0.553420 0.368850 1\n Ca Ca14 1 0.750000 0.233008 0.479052 1\n Ca Ca15 1 0.750000 0.878158 0.429373 1\n Ca Ca16 1 0.250000 0.787885 0.348315 1\n Ca Ca17 1 0.250000 0.466361 0.461126 1\n Ca Ca18 1 0.250000 0.120017 0.410031 1\n", "surface_energy": 0.5046249629509673, "surface_energy_EV_PER_ANG2": 0.0314962143092998, "tasks": { "OUC": 513, "slab": 594 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.30946636\n_cell_length_b 7.53678584\n_cell_length_c 37.97235006\n_cell_angle_alpha 88.42573173\n_cell_angle_beta 89.99999989\n_cell_angle_gamma 66.99417760\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca32\n_cell_volume 2714.58633676\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.520833 0.427083 0.338542 1\n Ca Ca2 1 0.520833 0.927083 0.088542 1\n Ca Ca3 1 0.145833 0.489583 0.369792 1\n Ca Ca4 1 0.145833 0.989583 0.119792 1\n Ca Ca5 1 0.895833 0.364583 0.307292 1\n Ca Ca6 1 0.895833 0.864583 0.057292 1\n Ca Ca7 1 0.770833 0.552083 0.401042 1\n Ca Ca8 1 0.770833 0.052083 0.151042 1\n Ca Ca9 1 0.395833 0.614583 0.432292 1\n Ca Ca10 1 0.395833 0.114583 0.182292 1\n Ca Ca11 1 0.020833 0.677083 0.463542 1\n Ca Ca12 1 0.020833 0.177083 0.213542 1\n Ca Ca13 1 0.645833 0.739583 0.494792 1\n Ca Ca14 1 0.645833 0.239583 0.244792 1\n Ca Ca15 1 0.270833 0.302083 0.276042 1\n Ca Ca16 1 0.270833 0.802083 0.026042 1\n Ca Ca17 1 0.854167 0.010417 0.380208 1\n Ca Ca18 1 0.854167 0.510417 0.130208 1\n Ca Ca19 1 0.479167 0.072917 0.411458 1\n Ca Ca20 1 0.479167 0.572917 0.161458 1\n Ca Ca21 1 0.229167 0.947917 0.348958 1\n Ca Ca22 1 0.229167 0.447917 0.098958 1\n Ca Ca23 1 0.104167 0.135417 0.442708 1\n Ca Ca24 1 0.104167 0.635417 0.192708 1\n Ca Ca25 1 0.729167 0.197917 0.473958 1\n Ca Ca26 1 0.729167 0.697917 0.223958 1\n Ca Ca27 1 0.354167 0.760417 0.255208 1\n Ca Ca28 1 0.354167 0.260417 0.005208 1\n Ca Ca29 1 0.979167 0.822917 0.286458 1\n Ca Ca30 1 0.979167 0.322917 0.036458 1\n Ca Ca31 1 0.604167 0.885417 0.317708 1\n Ca Ca32 1 0.604167 0.385417 0.067708 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.30946636\n_cell_length_b 7.53678584\n_cell_length_c 37.97235006\n_cell_angle_alpha 88.42573173\n_cell_angle_beta 89.99999989\n_cell_angle_gamma 66.99417760\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca32\n_cell_volume 2714.58633676\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.521597 0.426348 0.338149 1\n Ca Ca2 1 0.518001 0.923038 0.091134 1\n Ca Ca3 1 0.141373 0.488948 0.369936 1\n Ca Ca4 1 0.141345 0.986801 0.118192 1\n Ca Ca5 1 0.896424 0.361657 0.307014 1\n Ca Ca6 1 0.882119 0.865902 0.055517 1\n Ca Ca7 1 0.766332 0.554744 0.401683 1\n Ca Ca8 1 0.769116 0.053525 0.150720 1\n Ca Ca9 1 0.389359 0.609990 0.430822 1\n Ca Ca10 1 0.391847 0.117362 0.182571 1\n Ca Ca11 1 0.003674 0.686591 0.462866 1\n Ca Ca12 1 0.019855 0.177007 0.213392 1\n Ca Ca13 1 0.613037 0.781919 0.490031 1\n Ca Ca14 1 0.645703 0.239080 0.244594 1\n Ca Ca15 1 0.271778 0.300689 0.276291 1\n Ca Ca16 1 0.269456 0.783689 0.027402 1\n Ca Ca17 1 0.858655 0.013199 0.381808 1\n Ca Ca18 1 0.858627 0.511052 0.130064 1\n Ca Ca19 1 0.481999 0.076962 0.408866 1\n Ca Ca20 1 0.478403 0.573652 0.161851 1\n Ca Ca21 1 0.230884 0.946475 0.349280 1\n Ca Ca22 1 0.233668 0.445256 0.098317 1\n Ca Ca23 1 0.117881 0.134098 0.444483 1\n Ca Ca24 1 0.103576 0.638343 0.192986 1\n Ca Ca25 1 0.730544 0.216311 0.472598 1\n Ca Ca26 1 0.728222 0.699311 0.223709 1\n Ca Ca27 1 0.354297 0.760920 0.255406 1\n Ca Ca28 1 0.386963 0.218081 0.009969 1\n Ca Ca29 1 0.980145 0.822993 0.286608 1\n Ca Ca30 1 0.996326 0.313409 0.037134 1\n Ca Ca31 1 0.608153 0.882638 0.317429 1\n Ca Ca32 1 0.610641 0.390010 0.069178 1\n", "surface_energy": 0.5264080822106276, "surface_energy_EV_PER_ANG2": 0.03285580973738798, "tasks": { "OUC": 518, "slab": 607 } }, { "area_fraction": 0.14512909299616975, "initial_structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89500228\n_cell_length_b 6.43714000\n_cell_length_c 23.37001600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000236\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca6\n_cell_volume 507.446571118\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.333334 0.250000 0.055556 1\n Ca Ca2 1 0.666666 0.750000 0.111111 1\n Ca Ca3 1 0.333334 0.250000 0.222222 1\n Ca Ca4 1 0.666666 0.750000 0.277778 1\n Ca Ca5 1 0.333334 0.250000 0.388889 1\n Ca Ca6 1 0.666666 0.750000 0.444444 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89500228\n_cell_length_b 6.43714000\n_cell_length_c 23.37001600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000236\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca6\n_cell_volume 507.446571118\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.326153 0.250000 0.057950 1\n Ca Ca2 1 0.656954 0.750000 0.114348 1\n Ca Ca3 1 0.341098 0.250000 0.219634 1\n Ca Ca4 1 0.658902 0.750000 0.280366 1\n Ca Ca5 1 0.343046 0.250000 0.385652 1\n Ca Ca6 1 0.673847 0.750000 0.442050 1\n", "surface_energy": 0.4710298536824401, "surface_energy_EV_PER_ANG2": 0.029399372418882484, "tasks": { "OUC": 509, "slab": 587 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.53469934\n_cell_length_b 9.33731491\n_cell_length_c 22.61869756\n_cell_angle_alpha 84.87506012\n_cell_angle_beta 86.20216688\n_cell_angle_gamma 74.44539503\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca18\n_cell_volume 1525.41955704\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.032409 0.805557 0.912037 1\n Ca Ca2 1 0.421298 0.472223 0.856482 1\n Ca Ca3 1 0.643520 0.138890 0.967593 1\n Ca Ca4 1 0.523146 0.861110 0.865740 1\n Ca Ca5 1 0.745368 0.527777 0.976852 1\n Ca Ca6 1 0.134258 0.194443 0.921296 1\n Ca Ca7 1 0.199076 0.805557 0.745371 1\n Ca Ca8 1 0.587965 0.472223 0.689815 1\n Ca Ca9 1 0.810187 0.138890 0.800926 1\n Ca Ca10 1 0.689813 0.861110 0.699074 1\n Ca Ca11 1 0.912035 0.527777 0.810185 1\n Ca Ca12 1 0.300924 0.194443 0.754629 1\n Ca Ca13 1 0.365742 0.805557 0.578704 1\n Ca Ca14 1 0.754632 0.472223 0.523148 1\n Ca Ca15 1 0.976854 0.138890 0.634260 1\n Ca Ca16 1 0.856480 0.861110 0.532407 1\n Ca Ca17 1 0.078702 0.527777 0.643518 1\n Ca Ca18 1 0.467591 0.194443 0.587963 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.53469934\n_cell_length_b 9.33731491\n_cell_length_c 22.61869756\n_cell_angle_alpha 84.87506012\n_cell_angle_beta 86.20216688\n_cell_angle_gamma 74.44539503\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca18\n_cell_volume 1525.41955704\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.041958 0.791252 0.916831 1\n Ca Ca2 1 0.418318 0.463039 0.854420 1\n Ca Ca3 1 0.635912 0.132337 0.965296 1\n Ca Ca4 1 0.509563 0.875413 0.862468 1\n Ca Ca5 1 0.688362 0.551250 0.972834 1\n Ca Ca6 1 0.112131 0.210756 0.922716 1\n Ca Ca7 1 0.204629 0.797600 0.746163 1\n Ca Ca8 1 0.603905 0.462437 0.688180 1\n Ca Ca9 1 0.818401 0.129457 0.804417 1\n Ca Ca10 1 0.681599 0.870543 0.695583 1\n Ca Ca11 1 0.896095 0.537563 0.811820 1\n Ca Ca12 1 0.295371 0.202400 0.753837 1\n Ca Ca13 1 0.387869 0.789244 0.577284 1\n Ca Ca14 1 0.811638 0.448750 0.527166 1\n Ca Ca15 1 0.990437 0.124587 0.637532 1\n Ca Ca16 1 0.864088 0.867663 0.534704 1\n Ca Ca17 1 0.081682 0.536961 0.645580 1\n Ca Ca18 1 0.458042 0.208748 0.583169 1\n", "surface_energy": 0.5222731951940712, "surface_energy_EV_PER_ANG2": 0.03259773037711095, "tasks": { "OUC": 516, "slab": 600 } }, { "area_fraction": 0.17189403573787096, "initial_structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89517072\n_cell_length_b 3.89517072\n_cell_length_c 25.74752500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001218\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca4\n_cell_volume 338.31329124\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.333333 0.666667 0.062500 1\n Ca Ca2 1 0.666667 0.333333 0.187500 1\n Ca Ca3 1 0.333333 0.666667 0.312500 1\n Ca Ca4 1 0.666667 0.333333 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89517072\n_cell_length_b 3.89517072\n_cell_length_c 25.74752500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001218\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca4\n_cell_volume 338.31329124\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.333333 0.666667 0.063932 1\n Ca Ca2 1 0.666667 0.333333 0.186726 1\n Ca Ca3 1 0.333333 0.666667 0.313274 1\n Ca Ca4 1 0.666667 0.333333 0.436068 1\n", "surface_energy": 0.46180868912137074, "surface_energy_EV_PER_ANG2": 0.028823832569449825, "tasks": { "OUC": 506, "slab": 1268 } }, { "area_fraction": 0.6026779982742929, "initial_structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89397365\n_cell_length_b 7.53639354\n_cell_length_c 26.98662628\n_cell_angle_alpha 116.59012884\n_cell_angle_beta 89.99999667\n_cell_angle_gamma 75.02813925\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca8\n_cell_volume 678.000222457\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.375000 0.250000 0.072917 1\n Ca Ca2 1 0.875000 0.250000 0.197917 1\n Ca Ca3 1 0.625000 0.750000 0.177083 1\n Ca Ca4 1 0.125000 0.750000 0.052083 1\n Ca Ca5 1 0.375000 0.250000 0.322917 1\n Ca Ca6 1 0.875000 0.250000 0.447917 1\n Ca Ca7 1 0.625000 0.750000 0.427083 1\n Ca Ca8 1 0.125000 0.750000 0.302083 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89397365\n_cell_length_b 7.53639354\n_cell_length_c 26.98662628\n_cell_angle_alpha 116.59012884\n_cell_angle_beta 89.99999667\n_cell_angle_gamma 75.02813925\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca8\n_cell_volume 678.000222457\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.371206 0.257588 0.074205 1\n Ca Ca2 1 0.874798 0.250405 0.196725 1\n Ca Ca3 1 0.625635 0.748730 0.178352 1\n Ca Ca4 1 0.119046 0.761908 0.058306 1\n Ca Ca5 1 0.374365 0.251270 0.321648 1\n Ca Ca6 1 0.880954 0.238092 0.441694 1\n Ca Ca7 1 0.628794 0.742412 0.425795 1\n Ca Ca8 1 0.125202 0.749595 0.303275 1\n", "surface_energy": 0.4686458495054156, "surface_energy_EV_PER_ANG2": 0.029250574574965424, "tasks": { "OUC": 511, "slab": 592 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.74991000\n_cell_length_b 7.53391827\n_cell_length_c 23.34682700\n_cell_angle_alpha 104.96573385\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 63.38660656\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca12\n_cell_volume 1016.22735757\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.041650 0.250000 0.104167 1\n Ca Ca2 1 0.541650 0.250000 0.020833 1\n Ca Ca3 1 0.458350 0.750000 0.145833 1\n Ca Ca4 1 0.958350 0.750000 0.062500 1\n Ca Ca5 1 0.041650 0.250000 0.270833 1\n Ca Ca6 1 0.541650 0.250000 0.187500 1\n Ca Ca7 1 0.458350 0.750000 0.312500 1\n Ca Ca8 1 0.958350 0.750000 0.229167 1\n Ca Ca9 1 0.041650 0.250000 0.437500 1\n Ca Ca10 1 0.541650 0.250000 0.354167 1\n Ca Ca11 1 0.458350 0.750000 0.479167 1\n Ca Ca12 1 0.958350 0.750000 0.395833 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.74991000\n_cell_length_b 7.53391827\n_cell_length_c 23.34682700\n_cell_angle_alpha 104.96573385\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 63.38660656\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca12\n_cell_volume 1016.22735757\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.061004 0.246920 0.102522 1\n Ca Ca2 1 0.545548 0.299349 0.024953 1\n Ca Ca3 1 0.441455 0.762880 0.149973 1\n Ca Ca4 1 0.920457 0.759290 0.061315 1\n Ca Ca5 1 0.048321 0.253437 0.272602 1\n Ca Ca6 1 0.555859 0.252780 0.184863 1\n Ca Ca7 1 0.444141 0.747220 0.315137 1\n Ca Ca8 1 0.951679 0.746563 0.227398 1\n Ca Ca9 1 0.079543 0.240710 0.438685 1\n Ca Ca10 1 0.558545 0.237120 0.350027 1\n Ca Ca11 1 0.454452 0.700651 0.475047 1\n Ca Ca12 1 0.938996 0.753080 0.397478 1\n", "surface_energy": 0.5421282189994319, "surface_energy_EV_PER_ANG2": 0.033836983546896474, "tasks": { "OUC": 517, "slab": 598 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.75052200\n_cell_length_b 13.47071374\n_cell_length_c 23.34899600\n_cell_angle_alpha 98.30502458\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.48917624\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca24\n_cell_volume 2032.48769315\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.854157 0.625000 0.135417 1\n Ca Ca2 1 0.104157 0.125000 0.093750 1\n Ca Ca3 1 0.604157 0.125000 0.010417 1\n Ca Ca4 1 0.354157 0.625000 0.052083 1\n Ca Ca5 1 0.395843 0.875000 0.156250 1\n Ca Ca6 1 0.645843 0.375000 0.114583 1\n Ca Ca7 1 0.145843 0.375000 0.031250 1\n Ca Ca8 1 0.895843 0.875000 0.072917 1\n Ca Ca9 1 0.854157 0.625000 0.302083 1\n Ca Ca10 1 0.104157 0.125000 0.260417 1\n Ca Ca11 1 0.604157 0.125000 0.177083 1\n Ca Ca12 1 0.354157 0.625000 0.218750 1\n Ca Ca13 1 0.395843 0.875000 0.322917 1\n Ca Ca14 1 0.645843 0.375000 0.281250 1\n Ca Ca15 1 0.145843 0.375000 0.197917 1\n Ca Ca16 1 0.895843 0.875000 0.239583 1\n Ca Ca17 1 0.854157 0.625000 0.468750 1\n Ca Ca18 1 0.104157 0.125000 0.427083 1\n Ca Ca19 1 0.604157 0.125000 0.343750 1\n Ca Ca20 1 0.354157 0.625000 0.385417 1\n Ca Ca21 1 0.395843 0.875000 0.489583 1\n Ca Ca22 1 0.645843 0.375000 0.447917 1\n Ca Ca23 1 0.145843 0.375000 0.364583 1\n Ca Ca24 1 0.895843 0.875000 0.406250 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.75052200\n_cell_length_b 13.47071374\n_cell_length_c 23.34899600\n_cell_angle_alpha 98.30502458\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.48917624\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca24\n_cell_volume 2032.48769315\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.870927 0.626419 0.135748 1\n Ca Ca2 1 0.115484 0.125639 0.093396 1\n Ca Ca3 1 0.614761 0.145695 0.012901 1\n Ca Ca4 1 0.380217 0.623182 0.050536 1\n Ca Ca5 1 0.383464 0.874787 0.155632 1\n Ca Ca6 1 0.628660 0.380542 0.116993 1\n Ca Ca7 1 0.113546 0.379148 0.031370 1\n Ca Ca8 1 0.874478 0.876550 0.070669 1\n Ca Ca9 1 0.863338 0.624782 0.303493 1\n Ca Ca10 1 0.114769 0.123950 0.261513 1\n Ca Ca11 1 0.616084 0.125045 0.174405 1\n Ca Ca12 1 0.363548 0.626761 0.217224 1\n Ca Ca13 1 0.383916 0.874955 0.325595 1\n Ca Ca14 1 0.636452 0.373239 0.282776 1\n Ca Ca15 1 0.136662 0.375218 0.196507 1\n Ca Ca16 1 0.885231 0.876050 0.238487 1\n Ca Ca17 1 0.886454 0.620852 0.468630 1\n Ca Ca18 1 0.125522 0.123450 0.429331 1\n Ca Ca19 1 0.616536 0.125213 0.344368 1\n Ca Ca20 1 0.371340 0.619458 0.383007 1\n Ca Ca21 1 0.385239 0.854305 0.487099 1\n Ca Ca22 1 0.619783 0.376818 0.449464 1\n Ca Ca23 1 0.129073 0.373581 0.364252 1\n Ca Ca24 1 0.884516 0.874361 0.406604 1\n", "surface_energy": 0.5280423151981617, "surface_energy_EV_PER_ANG2": 0.03295781054231387, "tasks": { "OUC": 520, "slab": 601 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89380111\n_cell_length_b 13.47445627\n_cell_length_c 27.00165597\n_cell_angle_alpha 104.50646920\n_cell_angle_beta 90.00000948\n_cell_angle_gamma 81.69235181\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca16\n_cell_volume 1356.16583643\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.437500 0.125000 0.057292 1\n Ca Ca2 1 0.187500 0.625000 0.119792 1\n Ca Ca3 1 0.937500 0.125000 0.182292 1\n Ca Ca4 1 0.687500 0.625000 0.244792 1\n Ca Ca5 1 0.812500 0.375000 0.130208 1\n Ca Ca6 1 0.562500 0.875000 0.192708 1\n Ca Ca7 1 0.312500 0.375000 0.005208 1\n Ca Ca8 1 0.062500 0.875000 0.067708 1\n Ca Ca9 1 0.437500 0.125000 0.307292 1\n Ca Ca10 1 0.187500 0.625000 0.369792 1\n Ca Ca11 1 0.937500 0.125000 0.432292 1\n Ca Ca12 1 0.687500 0.625000 0.494792 1\n Ca Ca13 1 0.812500 0.375000 0.380208 1\n Ca Ca14 1 0.562500 0.875000 0.442708 1\n Ca Ca15 1 0.312500 0.375000 0.255208 1\n Ca Ca16 1 0.062500 0.875000 0.317708 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89380111\n_cell_length_b 13.47445627\n_cell_length_c 27.00165597\n_cell_angle_alpha 104.50646920\n_cell_angle_beta 90.00000948\n_cell_angle_gamma 81.69235181\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca16\n_cell_volume 1356.16583643\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.436026 0.127948 0.057518 1\n Ca Ca2 1 0.186861 0.626278 0.119084 1\n Ca Ca3 1 0.937869 0.124261 0.180350 1\n Ca Ca4 1 0.687264 0.625471 0.243831 1\n Ca Ca5 1 0.812296 0.375408 0.131419 1\n Ca Ca6 1 0.562911 0.874178 0.194138 1\n Ca Ca7 1 0.310733 0.378534 0.012330 1\n Ca Ca8 1 0.060598 0.878804 0.072616 1\n Ca Ca9 1 0.437089 0.125822 0.305862 1\n Ca Ca10 1 0.187704 0.624592 0.368581 1\n Ca Ca11 1 0.939402 0.121196 0.427384 1\n Ca Ca12 1 0.689267 0.621466 0.487670 1\n Ca Ca13 1 0.813139 0.373722 0.380916 1\n Ca Ca14 1 0.563974 0.872052 0.442482 1\n Ca Ca15 1 0.312736 0.374529 0.256169 1\n Ca Ca16 1 0.062131 0.875739 0.319650 1\n", "surface_energy": 0.5448393524798808, "surface_energy_EV_PER_ANG2": 0.03400619919691503, "tasks": { "OUC": 512, "slab": 596 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89661202\n_cell_length_b 10.11701025\n_cell_length_c 37.34601685\n_cell_angle_alpha 92.38526553\n_cell_angle_beta 90.00000021\n_cell_angle_gamma 67.34666769\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca16\n_cell_volume 1357.29316838\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.208333 0.791667 0.114583 1\n Ca Ca2 1 0.458333 0.041667 0.052083 1\n Ca Ca3 1 0.958333 0.541667 0.177083 1\n Ca Ca4 1 0.708333 0.291667 0.239583 1\n Ca Ca5 1 0.541667 0.958333 0.197917 1\n Ca Ca6 1 0.791667 0.208333 0.135417 1\n Ca Ca7 1 0.291667 0.708333 0.010417 1\n Ca Ca8 1 0.041667 0.458333 0.072917 1\n Ca Ca9 1 0.208333 0.791667 0.364583 1\n Ca Ca10 1 0.458333 0.041667 0.302083 1\n Ca Ca11 1 0.958333 0.541667 0.427083 1\n Ca Ca12 1 0.708333 0.291667 0.489583 1\n Ca Ca13 1 0.541667 0.958333 0.447917 1\n Ca Ca14 1 0.791667 0.208333 0.385417 1\n Ca Ca15 1 0.291667 0.708333 0.260417 1\n Ca Ca16 1 0.041667 0.458333 0.322917 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89661202\n_cell_length_b 10.11701025\n_cell_length_c 37.34601685\n_cell_angle_alpha 92.38526553\n_cell_angle_beta 90.00000021\n_cell_angle_gamma 67.34666769\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca16\n_cell_volume 1357.29316838\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.207244 0.792756 0.113198 1\n Ca Ca2 1 0.455436 0.044564 0.051479 1\n Ca Ca3 1 0.958704 0.541296 0.176613 1\n Ca Ca4 1 0.707843 0.292157 0.239387 1\n Ca Ca5 1 0.543018 0.956982 0.197954 1\n Ca Ca6 1 0.794599 0.205401 0.135111 1\n Ca Ca7 1 0.290117 0.709883 0.013837 1\n Ca Ca8 1 0.042987 0.457013 0.073631 1\n Ca Ca9 1 0.205401 0.794599 0.364889 1\n Ca Ca10 1 0.456982 0.043018 0.302046 1\n Ca Ca11 1 0.957013 0.542987 0.426369 1\n Ca Ca12 1 0.709883 0.290117 0.486163 1\n Ca Ca13 1 0.544564 0.955436 0.448521 1\n Ca Ca14 1 0.792756 0.207244 0.386802 1\n Ca Ca15 1 0.292157 0.707843 0.260613 1\n Ca Ca16 1 0.041296 0.458704 0.323387 1\n", "surface_energy": 0.5425934199284677, "surface_energy_EV_PER_ANG2": 0.033866019106437786, "tasks": { "OUC": 508, "slab": 593 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.74703190\n_cell_length_b 7.53367666\n_cell_length_c 20.22750165\n_cell_angle_alpha 81.52918040\n_cell_angle_beta 89.99999799\n_cell_angle_gamma 89.99999842\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca12\n_cell_volume 1016.94681759\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.333335 0.166667 0.291666 1\n Ca Ca2 1 0.833335 0.000000 0.375000 1\n Ca Ca3 1 0.333335 0.500000 0.125000 1\n Ca Ca4 1 0.333335 0.833333 0.458333 1\n Ca Ca5 1 0.833335 0.333333 0.208334 1\n Ca Ca6 1 0.833335 0.666667 0.041666 1\n Ca Ca7 1 0.166665 0.000000 0.125000 1\n Ca Ca8 1 0.666665 0.833333 0.208334 1\n Ca Ca9 1 0.166665 0.333333 0.458333 1\n Ca Ca10 1 0.166665 0.666667 0.291666 1\n Ca Ca11 1 0.666665 0.166667 0.041667 1\n Ca Ca12 1 0.666665 0.500000 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.74703190\n_cell_length_b 7.53367666\n_cell_length_c 20.22750165\n_cell_angle_alpha 81.52918040\n_cell_angle_beta 89.99999799\n_cell_angle_gamma 89.99999842\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca12\n_cell_volume 1016.94681759\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.329695 0.161612 0.291467 1\n Ca Ca2 1 0.829385 0.998356 0.373006 1\n Ca Ca3 1 0.329385 0.501644 0.126994 1\n Ca Ca4 1 0.323003 0.823286 0.451707 1\n Ca Ca5 1 0.829694 0.338389 0.208533 1\n Ca Ca6 1 0.823002 0.676714 0.048292 1\n Ca Ca7 1 0.170615 0.001644 0.126994 1\n Ca Ca8 1 0.670305 0.838388 0.208533 1\n Ca Ca9 1 0.176998 0.323286 0.451707 1\n Ca Ca10 1 0.170306 0.661611 0.291467 1\n Ca Ca11 1 0.676997 0.176714 0.048293 1\n Ca Ca12 1 0.670615 0.498356 0.373006 1\n", "surface_energy": 0.5297224830812, "surface_energy_EV_PER_ANG2": 0.03306267837804343, "tasks": { "OUC": 510, "slab": 1271 } } ], "weighted_surface_energy": 0.47059284179379984, "weighted_surface_energy_EV_PER_ANG2": 0.029372096280936722 }, { "e_above_hull": 0.018511404999999925, "material_id": "mp-56", "polymorph": 1, "pretty_formula": "Ba", "shape_factor": 5.130323332678962, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.026238465068378583, "surfaces": [ { "area_fraction": 0.08758463146899097, "initial_structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.35407200\n_cell_length_b 7.73384100\n_cell_length_c 26.79643700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba12\n_cell_volume 1524.05334473\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.750000 0.333368 0.000000 1\n Ba Ba2 1 0.750000 0.833368 0.083333 1\n Ba Ba3 1 0.250000 0.666632 0.000000 1\n Ba Ba4 1 0.250000 0.166632 0.083333 1\n Ba Ba5 1 0.750000 0.333368 0.166667 1\n Ba Ba6 1 0.750000 0.833368 0.250000 1\n Ba Ba7 1 0.250000 0.666632 0.166667 1\n Ba Ba8 1 0.250000 0.166632 0.250000 1\n Ba Ba9 1 0.750000 0.333368 0.333333 1\n Ba Ba10 1 0.750000 0.833368 0.416667 1\n Ba Ba11 1 0.250000 0.666632 0.333333 1\n Ba Ba12 1 0.250000 0.166632 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.35407200\n_cell_length_b 7.73384100\n_cell_length_c 26.79643700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba12\n_cell_volume 1524.05334473\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.750000 0.289468 0.990218 1\n Ba Ba2 1 0.750000 0.791885 0.079153 1\n Ba Ba3 1 0.250000 0.710532 0.990218 1\n Ba Ba4 1 0.250000 0.208115 0.079153 1\n Ba Ba5 1 0.750000 0.295468 0.162599 1\n Ba Ba6 1 0.750000 0.795468 0.254068 1\n Ba Ba7 1 0.250000 0.704532 0.162599 1\n Ba Ba8 1 0.250000 0.204532 0.254068 1\n Ba Ba9 1 0.750000 0.291885 0.337513 1\n Ba Ba10 1 0.750000 0.789468 0.426449 1\n Ba Ba11 1 0.250000 0.708115 0.337513 1\n Ba Ba12 1 0.250000 0.210532 0.426449 1\n", "surface_energy": 0.3293696459548557, "surface_energy_EV_PER_ANG2": 0.020557637290290635, "tasks": { "OUC": 1015, "slab": 1497 } }, { "area_fraction": 0.022739586304460168, "initial_structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.35202000\n_cell_length_b 11.84914874\n_cell_length_c 26.87134200\n_cell_angle_alpha 79.10660352\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba18\n_cell_volume 2298.71987536\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.750000 0.555556 0.037037 1\n Ba Ba2 1 0.750000 0.222222 0.148148 1\n Ba Ba3 1 0.750000 0.888889 0.092593 1\n Ba Ba4 1 0.250000 0.777778 0.018519 1\n Ba Ba5 1 0.250000 0.444444 0.129630 1\n Ba Ba6 1 0.250000 0.111111 0.074074 1\n Ba Ba7 1 0.750000 0.555556 0.203704 1\n Ba Ba8 1 0.750000 0.222222 0.314815 1\n Ba Ba9 1 0.750000 0.888889 0.259259 1\n Ba Ba10 1 0.250000 0.777778 0.185185 1\n Ba Ba11 1 0.250000 0.444444 0.296296 1\n Ba Ba12 1 0.250000 0.111111 0.240741 1\n Ba Ba13 1 0.750000 0.555556 0.370370 1\n Ba Ba14 1 0.750000 0.222222 0.481481 1\n Ba Ba15 1 0.750000 0.888889 0.425926 1\n Ba Ba16 1 0.250000 0.777778 0.351852 1\n Ba Ba17 1 0.250000 0.444444 0.462963 1\n Ba Ba18 1 0.250000 0.111111 0.407407 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.35202000\n_cell_length_b 11.84914874\n_cell_length_c 26.87134200\n_cell_angle_alpha 79.10660352\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba18\n_cell_volume 2298.71987536\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.750000 0.520534 0.035781 1\n Ba Ba2 1 0.750000 0.202018 0.152742 1\n Ba Ba3 1 0.750000 0.875230 0.088468 1\n Ba Ba4 1 0.250000 0.760823 0.019268 1\n Ba Ba5 1 0.250000 0.448237 0.131405 1\n Ba Ba6 1 0.250000 0.129708 0.066397 1\n Ba Ba7 1 0.750000 0.543344 0.199781 1\n Ba Ba8 1 0.750000 0.206738 0.321353 1\n Ba Ba9 1 0.750000 0.875394 0.260346 1\n Ba Ba10 1 0.250000 0.793262 0.178647 1\n Ba Ba11 1 0.250000 0.456656 0.300219 1\n Ba Ba12 1 0.250000 0.124606 0.239654 1\n Ba Ba13 1 0.750000 0.551763 0.368595 1\n Ba Ba14 1 0.750000 0.239177 0.480732 1\n Ba Ba15 1 0.750000 0.870292 0.433603 1\n Ba Ba16 1 0.250000 0.797982 0.347258 1\n Ba Ba17 1 0.250000 0.479466 0.464219 1\n Ba Ba18 1 0.250000 0.124770 0.411532 1\n", "surface_energy": 0.3345760761147558, "surface_energy_EV_PER_ANG2": 0.020882597116185238, "tasks": { "OUC": 1032, "slab": 1202 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.84914874\n_cell_length_b 8.60869747\n_cell_length_c 43.60087825\n_cell_angle_alpha 88.13119181\n_cell_angle_beta 90.00000232\n_cell_angle_gamma 66.84239848\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba32\n_cell_volume 4086.61331792\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.520833 0.427083 0.338542 1\n Ba Ba2 1 0.520833 0.927083 0.088542 1\n Ba Ba3 1 0.145833 0.489583 0.369792 1\n Ba Ba4 1 0.145833 0.989583 0.119792 1\n Ba Ba5 1 0.895833 0.364583 0.307292 1\n Ba Ba6 1 0.895833 0.864583 0.057292 1\n Ba Ba7 1 0.770833 0.552083 0.401042 1\n Ba Ba8 1 0.770833 0.052083 0.151042 1\n Ba Ba9 1 0.395833 0.614583 0.432292 1\n Ba Ba10 1 0.395833 0.114583 0.182292 1\n Ba Ba11 1 0.020833 0.677083 0.463542 1\n Ba Ba12 1 0.020833 0.177083 0.213542 1\n Ba Ba13 1 0.645833 0.739583 0.494792 1\n Ba Ba14 1 0.645833 0.239583 0.244792 1\n Ba Ba15 1 0.270833 0.302083 0.276042 1\n Ba Ba16 1 0.270833 0.802083 0.026042 1\n Ba Ba17 1 0.854167 0.010417 0.380208 1\n Ba Ba18 1 0.854167 0.510417 0.130208 1\n Ba Ba19 1 0.479167 0.072917 0.411458 1\n Ba Ba20 1 0.479167 0.572917 0.161458 1\n Ba Ba21 1 0.229167 0.947917 0.348958 1\n Ba Ba22 1 0.229167 0.447917 0.098958 1\n Ba Ba23 1 0.104167 0.135417 0.442708 1\n Ba Ba24 1 0.104167 0.635417 0.192708 1\n Ba Ba25 1 0.729167 0.197917 0.473958 1\n Ba Ba26 1 0.729167 0.697917 0.223958 1\n Ba Ba27 1 0.354167 0.760417 0.255208 1\n Ba Ba28 1 0.354167 0.260417 0.005208 1\n Ba Ba29 1 0.979167 0.822917 0.286458 1\n Ba Ba30 1 0.979167 0.322917 0.036458 1\n Ba Ba31 1 0.604167 0.885417 0.317708 1\n Ba Ba32 1 0.604167 0.385417 0.067708 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.84914874\n_cell_length_b 8.60869747\n_cell_length_c 43.60087825\n_cell_angle_alpha 88.13119181\n_cell_angle_beta 90.00000232\n_cell_angle_gamma 66.84239848\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba32\n_cell_volume 4086.61331792\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.523987 0.423297 0.337719 1\n Ba Ba2 1 0.509818 0.926841 0.090774 1\n Ba Ba3 1 0.142241 0.486040 0.369860 1\n Ba Ba4 1 0.136598 0.989432 0.117223 1\n Ba Ba5 1 0.897924 0.361014 0.306795 1\n Ba Ba6 1 0.873702 0.874070 0.054322 1\n Ba Ba7 1 0.766765 0.552014 0.402145 1\n Ba Ba8 1 0.765007 0.054587 0.150524 1\n Ba Ba9 1 0.392244 0.604387 0.430234 1\n Ba Ba10 1 0.389716 0.118631 0.182855 1\n Ba Ba11 1 0.004725 0.676425 0.464522 1\n Ba Ba12 1 0.018860 0.175812 0.212837 1\n Ba Ba13 1 0.612444 0.784417 0.492324 1\n Ba Ba14 1 0.646219 0.239298 0.244400 1\n Ba Ba15 1 0.271334 0.300721 0.275984 1\n Ba Ba16 1 0.261362 0.783909 0.025463 1\n Ba Ba17 1 0.863402 0.010568 0.382777 1\n Ba Ba18 1 0.857759 0.513960 0.130140 1\n Ba Ba19 1 0.490182 0.073159 0.409226 1\n Ba Ba20 1 0.476013 0.576703 0.162281 1\n Ba Ba21 1 0.234993 0.945413 0.349476 1\n Ba Ba22 1 0.233235 0.447986 0.097855 1\n Ba Ba23 1 0.126298 0.125930 0.445678 1\n Ba Ba24 1 0.102076 0.638986 0.193205 1\n Ba Ba25 1 0.738638 0.216091 0.474537 1\n Ba Ba26 1 0.728666 0.699279 0.224016 1\n Ba Ba27 1 0.353781 0.760702 0.255600 1\n Ba Ba28 1 0.387556 0.215583 0.007676 1\n Ba Ba29 1 0.981140 0.824188 0.287163 1\n Ba Ba30 1 0.995275 0.323575 0.035478 1\n Ba Ba31 1 0.610284 0.881369 0.317145 1\n Ba Ba32 1 0.607756 0.395613 0.069766 1\n", "surface_energy": 0.3580225907549516, "surface_energy_EV_PER_ANG2": 0.022346013522688887, "tasks": { "OUC": 1064, "slab": 1246 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.73849366\n_cell_length_b 8.60383482\n_cell_length_c 23.15171381\n_cell_angle_alpha 81.90957724\n_cell_angle_beta 89.99999763\n_cell_angle_gamma 89.99999554\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba12\n_cell_volume 1526.11597615\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.333367 0.166667 0.291667 1\n Ba Ba2 1 0.833367 0.000000 0.375000 1\n Ba Ba3 1 0.333367 0.500000 0.125000 1\n Ba Ba4 1 0.333367 0.833333 0.458333 1\n Ba Ba5 1 0.833367 0.333333 0.208333 1\n Ba Ba6 1 0.833367 0.666667 0.041667 1\n Ba Ba7 1 0.166633 0.000000 0.125000 1\n Ba Ba8 1 0.666633 0.833333 0.208333 1\n Ba Ba9 1 0.166633 0.333333 0.458333 1\n Ba Ba10 1 0.166633 0.666667 0.291667 1\n Ba Ba11 1 0.666633 0.166667 0.041667 1\n Ba Ba12 1 0.666633 0.500000 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.73849366\n_cell_length_b 8.60383482\n_cell_length_c 23.15171381\n_cell_angle_alpha 81.90957724\n_cell_angle_beta 89.99999763\n_cell_angle_gamma 89.99999554\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba12\n_cell_volume 1526.11597615\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.325654 0.162781 0.293464 1\n Ba Ba2 1 0.833428 0.000759 0.372652 1\n Ba Ba3 1 0.333428 0.499241 0.127348 1\n Ba Ba4 1 0.335138 0.834571 0.456694 1\n Ba Ba5 1 0.825654 0.337219 0.206536 1\n Ba Ba6 1 0.835138 0.665429 0.043306 1\n Ba Ba7 1 0.166572 0.999241 0.127348 1\n Ba Ba8 1 0.674346 0.837219 0.206536 1\n Ba Ba9 1 0.164862 0.334571 0.456694 1\n Ba Ba10 1 0.174346 0.662781 0.293464 1\n Ba Ba11 1 0.664862 0.165429 0.043306 1\n Ba Ba12 1 0.666572 0.500759 0.372652 1\n", "surface_energy": 0.3667994183336271, "surface_energy_EV_PER_ANG2": 0.022893820037763326, "tasks": { "OUC": 1059, "slab": 1172 } }, { "area_fraction": 0.0679803558936183, "initial_structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47829864\n_cell_length_b 7.34905200\n_cell_length_c 26.86979310\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99998395\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba6\n_cell_volume 765.84238174\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.666667 0.250000 0.055556 1\n Ba Ba2 1 0.333333 0.750000 0.111111 1\n Ba Ba3 1 0.666667 0.250000 0.222222 1\n Ba Ba4 1 0.333333 0.750000 0.277778 1\n Ba Ba5 1 0.666667 0.250000 0.388889 1\n Ba Ba6 1 0.333333 0.750000 0.444445 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47829864\n_cell_length_b 7.34905200\n_cell_length_c 26.86979310\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99998395\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba6\n_cell_volume 765.84238174\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.697099 0.250000 0.065700 1\n Ba Ba2 1 0.336340 0.750000 0.112113 1\n Ba Ba3 1 0.674811 0.250000 0.224937 1\n Ba Ba4 1 0.325189 0.750000 0.275063 1\n Ba Ba5 1 0.663660 0.250000 0.387887 1\n Ba Ba6 1 0.302901 0.750000 0.434301 1\n", "surface_energy": 0.323075469718803, "surface_energy_EV_PER_ANG2": 0.020164785691210153, "tasks": { "OUC": 1017, "slab": 1495 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.60422372\n_cell_length_b 10.68389274\n_cell_length_c 25.98008132\n_cell_angle_alpha 85.04915096\n_cell_angle_beta 86.42481542\n_cell_angle_gamma 74.89537000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba18\n_cell_volume 2295.17314557\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.032409 0.805553 0.912037 1\n Ba Ba2 1 0.421299 0.472219 0.856482 1\n Ba Ba3 1 0.643520 0.138886 0.967593 1\n Ba Ba4 1 0.523146 0.861114 0.865740 1\n Ba Ba5 1 0.745368 0.527781 0.976852 1\n Ba Ba6 1 0.134258 0.194447 0.921296 1\n Ba Ba7 1 0.199076 0.805553 0.745371 1\n Ba Ba8 1 0.587965 0.472219 0.689815 1\n Ba Ba9 1 0.810187 0.138886 0.800926 1\n Ba Ba10 1 0.689813 0.861114 0.699074 1\n Ba Ba11 1 0.912035 0.527781 0.810185 1\n Ba Ba12 1 0.300924 0.194447 0.754629 1\n Ba Ba13 1 0.365742 0.805553 0.578704 1\n Ba Ba14 1 0.754632 0.472219 0.523148 1\n Ba Ba15 1 0.976854 0.138886 0.634260 1\n Ba Ba16 1 0.856480 0.861114 0.532407 1\n Ba Ba17 1 0.078701 0.527781 0.643518 1\n Ba Ba18 1 0.467591 0.194447 0.587963 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.60422372\n_cell_length_b 10.68389274\n_cell_length_c 25.98008132\n_cell_angle_alpha 85.04915096\n_cell_angle_beta 86.42481542\n_cell_angle_gamma 74.89537000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba18\n_cell_volume 2295.17314557\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.050296 0.773298 0.927691 1\n Ba Ba2 1 0.436877 0.439173 0.860263 1\n Ba Ba3 1 0.623048 0.119904 0.977282 1\n Ba Ba4 1 0.462558 0.914693 0.863403 1\n Ba Ba5 1 0.629590 0.594377 0.981092 1\n Ba Ba6 1 0.068106 0.255795 0.929856 1\n Ba Ba7 1 0.236981 0.763862 0.748475 1\n Ba Ba8 1 0.640456 0.425171 0.687467 1\n Ba Ba9 1 0.839588 0.101350 0.810274 1\n Ba Ba10 1 0.660412 0.898650 0.689726 1\n Ba Ba11 1 0.859544 0.574828 0.812533 1\n Ba Ba12 1 0.263019 0.236138 0.751525 1\n Ba Ba13 1 0.431894 0.744205 0.570144 1\n Ba Ba14 1 0.870410 0.405623 0.518908 1\n Ba Ba15 1 0.037442 0.085307 0.636597 1\n Ba Ba16 1 0.876952 0.880096 0.522718 1\n Ba Ba17 1 0.063123 0.560827 0.639737 1\n Ba Ba18 1 0.449704 0.226702 0.572309 1\n", "surface_energy": 0.3473529622242449, "surface_energy_EV_PER_ANG2": 0.02168006765897542, "tasks": { "OUC": 1057, "slab": 1203 } }, { "area_fraction": 0.1655498372690334, "initial_structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46999146\n_cell_length_b 4.46999146\n_cell_length_c 29.35240400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999197\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba4\n_cell_volume 507.911129648\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.333333 0.666667 0.062500 1\n Ba Ba2 1 0.666667 0.333333 0.187500 1\n Ba Ba3 1 0.333333 0.666667 0.312500 1\n Ba Ba4 1 0.666667 0.333333 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46999146\n_cell_length_b 4.46999146\n_cell_length_c 29.35240400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999197\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba4\n_cell_volume 507.911129648\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.333333 0.666667 0.064045 1\n Ba Ba2 1 0.666667 0.333333 0.187146 1\n Ba Ba3 1 0.333333 0.666667 0.312854 1\n Ba Ba4 1 0.666667 0.333333 0.435955 1\n", "surface_energy": 0.30573523694145727, "surface_energy_EV_PER_ANG2": 0.019082493438891485, "tasks": { "OUC": 1019, "slab": 1211 } }, { "area_fraction": 0.6561455890638971, "initial_structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47478706\n_cell_length_b 8.60602061\n_cell_length_c 31.00868193\n_cell_angle_alpha 116.76884882\n_cell_angle_beta 89.99998673\n_cell_angle_gamma 74.93112554\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba8\n_cell_volume 1019.97081694\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.375000 0.250000 0.072916 1\n Ba Ba2 1 0.875000 0.250000 0.197916 1\n Ba Ba3 1 0.625000 0.750000 0.177084 1\n Ba Ba4 1 0.125000 0.750000 0.052084 1\n Ba Ba5 1 0.375000 0.250000 0.322916 1\n Ba Ba6 1 0.875000 0.250000 0.447916 1\n Ba Ba7 1 0.625000 0.750000 0.427084 1\n Ba Ba8 1 0.125000 0.750000 0.302084 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47478706\n_cell_length_b 8.60602061\n_cell_length_c 31.00868193\n_cell_angle_alpha 116.76884882\n_cell_angle_beta 89.99998673\n_cell_angle_gamma 74.93112554\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba8\n_cell_volume 1019.97081694\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.372740 0.254521 0.070188 1\n Ba Ba2 1 0.874592 0.250816 0.194545 1\n Ba Ba3 1 0.625252 0.749496 0.178588 1\n Ba Ba4 1 0.121247 0.757506 0.056675 1\n Ba Ba5 1 0.374748 0.250504 0.321412 1\n Ba Ba6 1 0.878753 0.242494 0.443325 1\n Ba Ba7 1 0.627260 0.745479 0.429812 1\n Ba Ba8 1 0.125408 0.749184 0.305455 1\n", "surface_energy": 0.307114685495489, "surface_energy_EV_PER_ANG2": 0.019168591849545533, "tasks": { "OUC": 1035, "slab": 1190 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.73676800\n_cell_length_b 15.36184554\n_cell_length_c 26.80997400\n_cell_angle_alpha 98.36252641\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.41490194\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba24\n_cell_volume 3048.69102368\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.854140 0.625000 0.135417 1\n Ba Ba2 1 0.104140 0.125000 0.093750 1\n Ba Ba3 1 0.604140 0.125000 0.010417 1\n Ba Ba4 1 0.354140 0.625000 0.052083 1\n Ba Ba5 1 0.395860 0.875000 0.156250 1\n Ba Ba6 1 0.645860 0.375000 0.114583 1\n Ba Ba7 1 0.145860 0.375000 0.031250 1\n Ba Ba8 1 0.895860 0.875000 0.072917 1\n Ba Ba9 1 0.854140 0.625000 0.302083 1\n Ba Ba10 1 0.104140 0.125000 0.260417 1\n Ba Ba11 1 0.604140 0.125000 0.177083 1\n Ba Ba12 1 0.354140 0.625000 0.218750 1\n Ba Ba13 1 0.395860 0.875000 0.322917 1\n Ba Ba14 1 0.645860 0.375000 0.281250 1\n Ba Ba15 1 0.145860 0.375000 0.197917 1\n Ba Ba16 1 0.895860 0.875000 0.239583 1\n Ba Ba17 1 0.854140 0.625000 0.468750 1\n Ba Ba18 1 0.104140 0.125000 0.427083 1\n Ba Ba19 1 0.604140 0.125000 0.343750 1\n Ba Ba20 1 0.354140 0.625000 0.385417 1\n Ba Ba21 1 0.395860 0.875000 0.489583 1\n Ba Ba22 1 0.645860 0.375000 0.447917 1\n Ba Ba23 1 0.145860 0.375000 0.364583 1\n Ba Ba24 1 0.895860 0.875000 0.406250 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.73676800\n_cell_length_b 15.36184554\n_cell_length_c 26.80997400\n_cell_angle_alpha 98.36252641\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.41490194\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba24\n_cell_volume 3048.69102368\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.905691 0.630791 0.132541 1\n Ba Ba2 1 0.174524 0.118942 0.082569 1\n Ba Ba3 1 0.658160 0.165692 0.999001 1\n Ba Ba4 1 0.416506 0.622663 0.039551 1\n Ba Ba5 1 0.337800 0.872160 0.152308 1\n Ba Ba6 1 0.586951 0.386148 0.113662 1\n Ba Ba7 1 0.076198 0.381667 0.022422 1\n Ba Ba8 1 0.830147 0.878206 0.059708 1\n Ba Ba9 1 0.902536 0.626545 0.306703 1\n Ba Ba10 1 0.167167 0.119600 0.261189 1\n Ba Ba11 1 0.667156 0.127493 0.168536 1\n Ba Ba12 1 0.402289 0.627393 0.216444 1\n Ba Ba13 1 0.332844 0.872507 0.331464 1\n Ba Ba14 1 0.597711 0.372607 0.283556 1\n Ba Ba15 1 0.097464 0.373455 0.193297 1\n Ba Ba16 1 0.832833 0.880400 0.238811 1\n Ba Ba17 1 0.923802 0.618333 0.477578 1\n Ba Ba18 1 0.169853 0.121794 0.440292 1\n Ba Ba19 1 0.662200 0.127840 0.347692 1\n Ba Ba20 1 0.413049 0.613852 0.386338 1\n Ba Ba21 1 0.341840 0.834308 0.500999 1\n Ba Ba22 1 0.583494 0.377337 0.460449 1\n Ba Ba23 1 0.094309 0.369209 0.367459 1\n Ba Ba24 1 0.825476 0.881058 0.417431 1\n", "surface_energy": 0.3496075404399341, "surface_energy_EV_PER_ANG2": 0.021820787369397923, "tasks": { "OUC": 1045, "slab": 1229 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46837949\n_cell_length_b 15.36190392\n_cell_length_c 30.94747106\n_cell_angle_alpha 104.58523598\n_cell_angle_beta 89.99999293\n_cell_angle_gamma 81.63741496\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba16\n_cell_volume 2032.51593939\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.437500 0.125000 0.057286 1\n Ba Ba2 1 0.187500 0.625000 0.119786 1\n Ba Ba3 1 0.937500 0.125000 0.182286 1\n Ba Ba4 1 0.687500 0.625000 0.244786 1\n Ba Ba5 1 0.812500 0.375000 0.130214 1\n Ba Ba6 1 0.562500 0.875000 0.192714 1\n Ba Ba7 1 0.312500 0.375000 0.005214 1\n Ba Ba8 1 0.062500 0.875000 0.067714 1\n Ba Ba9 1 0.437500 0.125000 0.307286 1\n Ba Ba10 1 0.187500 0.625000 0.369786 1\n Ba Ba11 1 0.937500 0.125000 0.432286 1\n Ba Ba12 1 0.687500 0.625000 0.494786 1\n Ba Ba13 1 0.812500 0.375000 0.380214 1\n Ba Ba14 1 0.562500 0.875000 0.442714 1\n Ba Ba15 1 0.312500 0.375000 0.255214 1\n Ba Ba16 1 0.062500 0.875000 0.317714 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46837949\n_cell_length_b 15.36190392\n_cell_length_c 30.94747106\n_cell_angle_alpha 104.58523598\n_cell_angle_beta 89.99999293\n_cell_angle_gamma 81.63741496\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba16\n_cell_volume 2032.51593939\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.435832 0.128336 0.052244 1\n Ba Ba2 1 0.187353 0.625294 0.116543 1\n Ba Ba3 1 0.938301 0.123398 0.177735 1\n Ba Ba4 1 0.686837 0.626325 0.243446 1\n Ba Ba5 1 0.812080 0.375840 0.131090 1\n Ba Ba6 1 0.563160 0.873681 0.194377 1\n Ba Ba7 1 0.310666 0.378668 0.008265 1\n Ba Ba8 1 0.060897 0.878206 0.070151 1\n Ba Ba9 1 0.436840 0.126319 0.305623 1\n Ba Ba10 1 0.187920 0.624160 0.368910 1\n Ba Ba11 1 0.939103 0.121794 0.429849 1\n Ba Ba12 1 0.689334 0.621332 0.491735 1\n Ba Ba13 1 0.812647 0.374706 0.383457 1\n Ba Ba14 1 0.564168 0.871664 0.447756 1\n Ba Ba15 1 0.313163 0.373675 0.256554 1\n Ba Ba16 1 0.061699 0.876602 0.322265 1\n", "surface_energy": 0.36474700587275904, "surface_energy_EV_PER_ANG2": 0.022765718521856236, "tasks": { "OUC": 1052, "slab": 1178 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.73924300\n_cell_length_b 8.60312164\n_cell_length_c 26.80891100\n_cell_angle_alpha 105.05119513\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 63.26961775\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba12\n_cell_volume 1525.35187508\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.041632 0.250000 0.104167 1\n Ba Ba2 1 0.541632 0.250000 0.020833 1\n Ba Ba3 1 0.458368 0.750000 0.145833 1\n Ba Ba4 1 0.958368 0.750000 0.062500 1\n Ba Ba5 1 0.041632 0.250000 0.270833 1\n Ba Ba6 1 0.541632 0.250000 0.187500 1\n Ba Ba7 1 0.458368 0.750000 0.312500 1\n Ba Ba8 1 0.958368 0.750000 0.229167 1\n Ba Ba9 1 0.041632 0.250000 0.437500 1\n Ba Ba10 1 0.541632 0.250000 0.354167 1\n Ba Ba11 1 0.458368 0.750000 0.479167 1\n Ba Ba12 1 0.958368 0.750000 0.395833 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.73924300\n_cell_length_b 8.60312164\n_cell_length_c 26.80891100\n_cell_angle_alpha 105.05119513\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 63.26961775\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba12\n_cell_volume 1525.35187508\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.100404 0.242606 0.095420 1\n Ba Ba2 1 0.568689 0.318335 0.014227 1\n Ba Ba3 1 0.401370 0.764134 0.147422 1\n Ba Ba4 1 0.887112 0.757361 0.053534 1\n Ba Ba5 1 0.087830 0.251428 0.273670 1\n Ba Ba6 1 0.591956 0.253854 0.181319 1\n Ba Ba7 1 0.408044 0.746146 0.318681 1\n Ba Ba8 1 0.912170 0.748572 0.226330 1\n Ba Ba9 1 0.112888 0.242639 0.446466 1\n Ba Ba10 1 0.598630 0.235866 0.352578 1\n Ba Ba11 1 0.431311 0.681665 0.485773 1\n Ba Ba12 1 0.899596 0.757394 0.404580 1\n", "surface_energy": 0.365685788283734, "surface_energy_EV_PER_ANG2": 0.022824312713932978, "tasks": { "OUC": 1025, "slab": 1227 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46901343\n_cell_length_b 11.57087433\n_cell_length_c 21.34601034\n_cell_angle_alpha 92.80169602\n_cell_angle_beta 89.99999422\n_cell_angle_gamma 67.27990115\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba8\n_cell_volume 1016.72727362\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.208327 0.791673 0.229163 1\n Ba Ba2 1 0.458327 0.041673 0.104163 1\n Ba Ba3 1 0.958327 0.541673 0.354163 1\n Ba Ba4 1 0.708327 0.291673 0.479163 1\n Ba Ba5 1 0.541673 0.958327 0.395837 1\n Ba Ba6 1 0.791673 0.208327 0.270837 1\n Ba Ba7 1 0.291673 0.708327 0.020837 1\n Ba Ba8 1 0.041673 0.458327 0.145837 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46901343\n_cell_length_b 11.57087433\n_cell_length_c 21.34601034\n_cell_angle_alpha 92.80169602\n_cell_angle_beta 89.99999422\n_cell_angle_gamma 67.27990115\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba8\n_cell_volume 1016.72727362\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.202768 0.797232 0.225717 1\n Ba Ba2 1 0.449223 0.050777 0.100912 1\n Ba Ba3 1 0.955443 0.544557 0.350877 1\n Ba Ba4 1 0.711899 0.288101 0.473036 1\n Ba Ba5 1 0.550777 0.949223 0.399088 1\n Ba Ba6 1 0.797232 0.202768 0.274283 1\n Ba Ba7 1 0.288101 0.711899 0.026964 1\n Ba Ba8 1 0.044557 0.455443 0.149123 1\n", "surface_energy": 0.3697736131728392, "surface_energy_EV_PER_ANG2": 0.02307945468711883, "tasks": { "OUC": 1056, "slab": 1177 } } ], "weighted_surface_energy": 0.31054499097590804, "weighted_surface_energy_EV_PER_ANG2": 0.01938269468727642 }, { "e_above_hull": 0.0005388250000000205, "material_id": "mp-82", "polymorph": 1, "pretty_formula": "Tl", "shape_factor": 5.120307288248723, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.057601744036519444, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.68144600\n_cell_length_b 6.18697200\n_cell_length_c 21.43154500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl12\n_cell_volume 753.339109314\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.250000 0.333240 0.000000 1\n Tl Tl2 1 0.250000 0.833240 0.083333 1\n Tl Tl3 1 0.750000 0.666760 0.000000 1\n Tl Tl4 1 0.750000 0.166760 0.083333 1\n Tl Tl5 1 0.250000 0.333240 0.166667 1\n Tl Tl6 1 0.250000 0.833240 0.250000 1\n Tl Tl7 1 0.750000 0.666760 0.166667 1\n Tl Tl8 1 0.750000 0.166760 0.250000 1\n Tl Tl9 1 0.250000 0.333240 0.333333 1\n Tl Tl10 1 0.250000 0.833240 0.416667 1\n Tl Tl11 1 0.750000 0.666760 0.333333 1\n Tl Tl12 1 0.750000 0.166760 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.68144600\n_cell_length_b 6.18697200\n_cell_length_c 21.43154500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl12\n_cell_volume 753.339109314\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.250000 0.338464 0.009977 1\n Tl Tl2 1 0.250000 0.836223 0.080709 1\n Tl Tl3 1 0.750000 0.661536 0.009977 1\n Tl Tl4 1 0.750000 0.163777 0.080709 1\n Tl Tl5 1 0.250000 0.336915 0.170752 1\n Tl Tl6 1 0.250000 0.836915 0.245915 1\n Tl Tl7 1 0.750000 0.663085 0.170752 1\n Tl Tl8 1 0.750000 0.163085 0.245915 1\n Tl Tl9 1 0.250000 0.336223 0.335957 1\n Tl Tl10 1 0.250000 0.838464 0.406690 1\n Tl Tl11 1 0.750000 0.663777 0.335957 1\n Tl Tl12 1 0.750000 0.161536 0.406690 1\n", "surface_energy": 0.2930262108203744, "surface_energy_EV_PER_ANG2": 0.018289258383631227, "tasks": { "OUC": 1014, "slab": 1225 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.68400200\n_cell_length_b 9.48344942\n_cell_length_c 21.31353500\n_cell_angle_alpha 79.20549994\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl18\n_cell_volume 1128.55440125\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.250000 0.555491 0.037042 1\n Tl Tl2 1 0.250000 0.222157 0.148154 1\n Tl Tl3 1 0.250000 0.888824 0.092598 1\n Tl Tl4 1 0.750000 0.777843 0.018513 1\n Tl Tl5 1 0.750000 0.444509 0.129624 1\n Tl Tl6 1 0.750000 0.111176 0.074069 1\n Tl Tl7 1 0.250000 0.555491 0.203709 1\n Tl Tl8 1 0.250000 0.222157 0.314820 1\n Tl Tl9 1 0.250000 0.888824 0.259265 1\n Tl Tl10 1 0.750000 0.777843 0.185180 1\n Tl Tl11 1 0.750000 0.444509 0.296291 1\n Tl Tl12 1 0.750000 0.111176 0.240735 1\n Tl Tl13 1 0.250000 0.555491 0.370376 1\n Tl Tl14 1 0.250000 0.222157 0.481487 1\n Tl Tl15 1 0.250000 0.888824 0.425931 1\n Tl Tl16 1 0.750000 0.777843 0.351846 1\n Tl Tl17 1 0.750000 0.444509 0.462958 1\n Tl Tl18 1 0.750000 0.111176 0.407402 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.68400200\n_cell_length_b 9.48344942\n_cell_length_c 21.31353500\n_cell_angle_alpha 79.20549994\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl18\n_cell_volume 1128.55440125\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.250000 0.555792 0.045675 1\n Tl Tl2 1 0.250000 0.216675 0.145969 1\n Tl Tl3 1 0.250000 0.892767 0.092544 1\n Tl Tl4 1 0.750000 0.762179 0.032793 1\n Tl Tl5 1 0.750000 0.438270 0.130880 1\n Tl Tl6 1 0.750000 0.106586 0.076881 1\n Tl Tl7 1 0.250000 0.559729 0.205386 1\n Tl Tl8 1 0.250000 0.226249 0.309589 1\n Tl Tl9 1 0.250000 0.891097 0.258392 1\n Tl Tl10 1 0.750000 0.773751 0.190411 1\n Tl Tl11 1 0.750000 0.440271 0.294614 1\n Tl Tl12 1 0.750000 0.108903 0.241608 1\n Tl Tl13 1 0.250000 0.561730 0.369120 1\n Tl Tl14 1 0.250000 0.237821 0.467207 1\n Tl Tl15 1 0.250000 0.893414 0.423119 1\n Tl Tl16 1 0.750000 0.783325 0.354031 1\n Tl Tl17 1 0.750000 0.444208 0.454325 1\n Tl Tl18 1 0.750000 0.107233 0.407456 1\n", "surface_energy": 0.2752792542092666, "surface_energy_EV_PER_ANG2": 0.017181580425147815, "tasks": { "OUC": 1021, "slab": 1219 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.46937358\n_cell_length_b 6.66671250\n_cell_length_c 34.75215250\n_cell_angle_alpha 86.95599783\n_cell_angle_beta 89.96241747\n_cell_angle_gamma 66.37581155\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl32\n_cell_volume 2006.68118247\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.645799 0.989601 0.369800 1\n Tl Tl2 1 0.645799 0.489601 0.119800 1\n Tl Tl3 1 0.270799 0.052101 0.401050 1\n Tl Tl4 1 0.270799 0.552101 0.151050 1\n Tl Tl5 1 0.020799 0.927101 0.338550 1\n Tl Tl6 1 0.020799 0.427101 0.088550 1\n Tl Tl7 1 0.895799 0.114601 0.432300 1\n Tl Tl8 1 0.895799 0.614601 0.182300 1\n Tl Tl9 1 0.520799 0.177101 0.463550 1\n Tl Tl10 1 0.520799 0.677101 0.213550 1\n Tl Tl11 1 0.145799 0.239601 0.494800 1\n Tl Tl12 1 0.145799 0.739601 0.244800 1\n Tl Tl13 1 0.770799 0.802101 0.276050 1\n Tl Tl14 1 0.770799 0.302101 0.026050 1\n Tl Tl15 1 0.395799 0.864601 0.307300 1\n Tl Tl16 1 0.395799 0.364601 0.057300 1\n Tl Tl17 1 0.729201 0.447899 0.348950 1\n Tl Tl18 1 0.729201 0.947899 0.098950 1\n Tl Tl19 1 0.354201 0.510399 0.380200 1\n Tl Tl20 1 0.354201 0.010399 0.130200 1\n Tl Tl21 1 0.104201 0.385399 0.317700 1\n Tl Tl22 1 0.104201 0.885399 0.067700 1\n Tl Tl23 1 0.979201 0.572899 0.411450 1\n Tl Tl24 1 0.979201 0.072899 0.161450 1\n Tl Tl25 1 0.604201 0.635399 0.442700 1\n Tl Tl26 1 0.604201 0.135399 0.192700 1\n Tl Tl27 1 0.229201 0.697899 0.473950 1\n Tl Tl28 1 0.229201 0.197899 0.223950 1\n Tl Tl29 1 0.854201 0.260399 0.255200 1\n Tl Tl30 1 0.854201 0.760399 0.005200 1\n Tl Tl31 1 0.479201 0.322899 0.286450 1\n Tl Tl32 1 0.479201 0.822899 0.036450 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.46937358\n_cell_length_b 6.66671250\n_cell_length_c 34.75215250\n_cell_angle_alpha 86.95599783\n_cell_angle_beta 89.96241747\n_cell_angle_gamma 66.37581155\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl32\n_cell_volume 2006.68118247\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.646487 0.988171 0.369255 1\n Tl Tl2 1 0.646180 0.488838 0.119698 1\n Tl Tl3 1 0.268290 0.063372 0.397192 1\n Tl Tl4 1 0.267410 0.555272 0.149603 1\n Tl Tl5 1 0.016942 0.917097 0.341080 1\n Tl Tl6 1 0.028612 0.422395 0.083894 1\n Tl Tl7 1 0.888488 0.120230 0.435966 1\n Tl Tl8 1 0.899316 0.617154 0.182495 1\n Tl Tl9 1 0.527754 0.183686 0.461141 1\n Tl Tl10 1 0.519798 0.677178 0.212944 1\n Tl Tl11 1 0.178147 0.214880 0.489320 1\n Tl Tl12 1 0.143021 0.744008 0.244999 1\n Tl Tl13 1 0.766527 0.797945 0.275946 1\n Tl Tl14 1 0.775946 0.298725 0.028777 1\n Tl Tl15 1 0.392924 0.860195 0.307722 1\n Tl Tl16 1 0.404702 0.345512 0.055656 1\n Tl Tl17 1 0.732590 0.444728 0.350397 1\n Tl Tl18 1 0.731710 0.936628 0.102808 1\n Tl Tl19 1 0.353820 0.511162 0.380302 1\n Tl Tl20 1 0.353513 0.011829 0.130745 1\n Tl Tl21 1 0.100684 0.382846 0.317505 1\n Tl Tl22 1 0.111512 0.879770 0.064034 1\n Tl Tl23 1 0.971388 0.577605 0.416106 1\n Tl Tl24 1 0.983058 0.082903 0.158920 1\n Tl Tl25 1 0.595298 0.654488 0.444344 1\n Tl Tl26 1 0.607076 0.139805 0.192278 1\n Tl Tl27 1 0.224054 0.701275 0.471223 1\n Tl Tl28 1 0.233473 0.202055 0.224054 1\n Tl Tl29 1 0.856979 0.255993 0.255001 1\n Tl Tl30 1 0.821853 0.785120 0.010681 1\n Tl Tl31 1 0.480202 0.322822 0.287056 1\n Tl Tl32 1 0.472246 0.816314 0.038859 1\n", "surface_energy": 0.28085910528423347, "surface_energy_EV_PER_ANG2": 0.01752984735241873, "tasks": { "OUC": 1054, "slab": 1213 } }, { "area_fraction": 0.32057932654541393, "initial_structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57070318\n_cell_length_b 5.68373600\n_cell_length_c 28.56562300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00001090\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl8\n_cell_volume 502.067404752\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.333334 0.750000 0.041667 1\n Tl Tl2 1 0.666666 0.250000 0.083333 1\n Tl Tl3 1 0.333334 0.750000 0.166667 1\n Tl Tl4 1 0.666666 0.250000 0.208333 1\n Tl Tl5 1 0.333334 0.750000 0.291667 1\n Tl Tl6 1 0.666666 0.250000 0.333333 1\n Tl Tl7 1 0.333334 0.750000 0.416667 1\n Tl Tl8 1 0.666666 0.250000 0.458333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57070318\n_cell_length_b 5.68373600\n_cell_length_c 28.56562300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00001090\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl8\n_cell_volume 502.067404752\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.301937 0.750000 0.049516 1\n Tl Tl2 1 0.664437 0.250000 0.083890 1\n Tl Tl3 1 0.319398 0.750000 0.170151 1\n Tl Tl4 1 0.671792 0.250000 0.207051 1\n Tl Tl5 1 0.328208 0.750000 0.292949 1\n Tl Tl6 1 0.680602 0.250000 0.329849 1\n Tl Tl7 1 0.335563 0.750000 0.416110 1\n Tl Tl8 1 0.698063 0.250000 0.450484 1\n", "surface_energy": 0.24074098110226233, "surface_energy_EV_PER_ANG2": 0.015025870875445985, "tasks": { "OUC": 1000, "slab": 1228 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.66715579\n_cell_length_b 8.38134596\n_cell_length_c 20.73280251\n_cell_angle_alpha 86.05660710\n_cell_angle_beta 87.54907279\n_cell_angle_gamma 77.65156663\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl18\n_cell_volume 1128.59345247\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.726844 0.638910 0.884259 1\n Tl Tl2 1 0.949066 0.305577 0.995370 1\n Tl Tl3 1 0.337955 0.972243 0.939814 1\n Tl Tl4 1 0.828712 0.027757 0.893519 1\n Tl Tl5 1 0.217601 0.694423 0.837964 1\n Tl Tl6 1 0.439823 0.361090 0.949075 1\n Tl Tl7 1 0.893510 0.638910 0.717592 1\n Tl Tl8 1 0.115732 0.305577 0.828703 1\n Tl Tl9 1 0.504622 0.972243 0.773147 1\n Tl Tl10 1 0.995378 0.027757 0.726853 1\n Tl Tl11 1 0.384268 0.694423 0.671297 1\n Tl Tl12 1 0.606490 0.361090 0.782408 1\n Tl Tl13 1 0.060177 0.638910 0.550925 1\n Tl Tl14 1 0.282399 0.305577 0.662036 1\n Tl Tl15 1 0.671288 0.972243 0.606481 1\n Tl Tl16 1 0.162045 0.027757 0.560186 1\n Tl Tl17 1 0.550934 0.694423 0.504630 1\n Tl Tl18 1 0.773156 0.361090 0.615741 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.66715579\n_cell_length_b 8.38134596\n_cell_length_c 20.73280251\n_cell_angle_alpha 86.05660710\n_cell_angle_beta 87.54907279\n_cell_angle_gamma 77.65156663\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl18\n_cell_volume 1128.59345247\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.718388 0.647890 0.885928 1\n Tl Tl2 1 0.961531 0.328489 0.975408 1\n Tl Tl3 1 0.335352 0.970195 0.934105 1\n Tl Tl4 1 0.832716 0.023975 0.892171 1\n Tl Tl5 1 0.204774 0.687841 0.842777 1\n Tl Tl6 1 0.456557 0.349669 0.940942 1\n Tl Tl7 1 0.882568 0.643702 0.718544 1\n Tl Tl8 1 0.121389 0.308398 0.818456 1\n Tl Tl9 1 0.501303 0.974634 0.773168 1\n Tl Tl10 1 0.998697 0.025366 0.726832 1\n Tl Tl11 1 0.378611 0.691602 0.681544 1\n Tl Tl12 1 0.617432 0.356298 0.781456 1\n Tl Tl13 1 0.043443 0.650331 0.559058 1\n Tl Tl14 1 0.295226 0.312159 0.657223 1\n Tl Tl15 1 0.667284 0.976025 0.607829 1\n Tl Tl16 1 0.164648 0.029805 0.565895 1\n Tl Tl17 1 0.538469 0.671511 0.524592 1\n Tl Tl18 1 0.781612 0.352110 0.614072 1\n", "surface_energy": 0.2888915408555498, "surface_energy_EV_PER_ANG2": 0.01803119257065837, "tasks": { "OUC": 1053, "slab": 1188 } }, { "area_fraction": 0.17349459934482064, "initial_structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57071260\n_cell_length_b 3.57071260\n_cell_length_c 22.73487700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001121\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl4\n_cell_volume 251.034253536\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.333333 0.666667 0.187500 1\n Tl Tl2 1 0.666667 0.333333 0.062500 1\n Tl Tl3 1 0.333333 0.666667 0.437500 1\n Tl Tl4 1 0.666667 0.333333 0.312500 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57071260\n_cell_length_b 3.57071260\n_cell_length_c 22.73487700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001121\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl4\n_cell_volume 251.034253536\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.333333 0.666667 0.191359 1\n Tl Tl2 1 0.666667 0.333333 0.068257 1\n Tl Tl3 1 0.333333 0.666667 0.431743 1\n Tl Tl4 1 0.666667 0.333333 0.308641 1\n", "surface_energy": 0.25580377764810436, "surface_energy_EV_PER_ANG2": 0.015966016732144952, "tasks": { "OUC": 992, "slab": 1493 } }, { "area_fraction": 0.03258043000764774, "initial_structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57754401\n_cell_length_b 9.12294291\n_cell_length_c 33.56885251\n_cell_angle_alpha 95.00587183\n_cell_angle_beta 89.99999779\n_cell_angle_gamma 66.91177011\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl16\n_cell_volume 1003.31058415\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.958257 0.041743 0.177064 1\n Tl Tl2 1 0.208257 0.291743 0.114564 1\n Tl Tl3 1 0.708257 0.791743 0.239564 1\n Tl Tl4 1 0.458257 0.541743 0.052064 1\n Tl Tl5 1 0.791743 0.708257 0.135436 1\n Tl Tl6 1 0.041743 0.958257 0.072936 1\n Tl Tl7 1 0.541743 0.458257 0.197936 1\n Tl Tl8 1 0.291743 0.208257 0.010436 1\n Tl Tl9 1 0.958257 0.041743 0.427064 1\n Tl Tl10 1 0.208257 0.291743 0.364564 1\n Tl Tl11 1 0.708257 0.791743 0.489564 1\n Tl Tl12 1 0.458257 0.541743 0.302064 1\n Tl Tl13 1 0.791743 0.708257 0.385436 1\n Tl Tl14 1 0.041743 0.958257 0.322936 1\n Tl Tl15 1 0.541743 0.458257 0.447936 1\n Tl Tl16 1 0.291743 0.208257 0.260436 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57754401\n_cell_length_b 9.12294291\n_cell_length_c 33.56885251\n_cell_angle_alpha 95.00587183\n_cell_angle_beta 89.99999779\n_cell_angle_gamma 66.91177011\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl16\n_cell_volume 1003.31058415\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.954499 0.045501 0.176999 1\n Tl Tl2 1 0.208081 0.291919 0.115587 1\n Tl Tl3 1 0.707024 0.792976 0.239410 1\n Tl Tl4 1 0.453467 0.546533 0.052865 1\n Tl Tl5 1 0.785863 0.714137 0.135691 1\n Tl Tl6 1 0.048335 0.951665 0.070538 1\n Tl Tl7 1 0.538082 0.461918 0.197429 1\n Tl Tl8 1 0.289210 0.210790 0.014908 1\n Tl Tl9 1 0.951665 0.048335 0.429462 1\n Tl Tl10 1 0.214137 0.285863 0.364309 1\n Tl Tl11 1 0.710790 0.789210 0.485092 1\n Tl Tl12 1 0.461918 0.538082 0.302571 1\n Tl Tl13 1 0.791919 0.708081 0.384413 1\n Tl Tl14 1 0.045501 0.954499 0.323001 1\n Tl Tl15 1 0.546533 0.453467 0.447135 1\n Tl Tl16 1 0.292976 0.207024 0.260590 1\n", "surface_energy": 0.300619837729185, "surface_energy_EV_PER_ANG2": 0.018763215318116064, "tasks": { "OUC": 1041, "slab": 1511 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59154594\n_cell_length_b 6.67641826\n_cell_length_c 24.80070923\n_cell_angle_alpha 117.66713769\n_cell_angle_beta 90.00000043\n_cell_angle_gamma 74.39686070\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl8\n_cell_volume 501.814908282\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.125000 0.750000 0.135468 1\n Tl Tl2 1 0.625000 0.750000 0.010468 1\n Tl Tl3 1 0.875000 0.250000 0.114532 1\n Tl Tl4 1 0.375000 0.250000 0.239532 1\n Tl Tl5 1 0.125000 0.750000 0.385468 1\n Tl Tl6 1 0.625000 0.750000 0.260468 1\n Tl Tl7 1 0.875000 0.250000 0.364532 1\n Tl Tl8 1 0.375000 0.250000 0.489532 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59154594\n_cell_length_b 6.67641826\n_cell_length_c 24.80070923\n_cell_angle_alpha 117.66713769\n_cell_angle_beta 90.00000043\n_cell_angle_gamma 74.39686070\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl8\n_cell_volume 501.814908282\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.131113 0.737775 0.133357 1\n Tl Tl2 1 0.613718 0.772564 0.021093 1\n Tl Tl3 1 0.865402 0.269196 0.117535 1\n Tl Tl4 1 0.378421 0.243157 0.237208 1\n Tl Tl5 1 0.134598 0.730804 0.382465 1\n Tl Tl6 1 0.621579 0.756842 0.262792 1\n Tl Tl7 1 0.868887 0.262225 0.366643 1\n Tl Tl8 1 0.386282 0.227436 0.478907 1\n", "surface_energy": 0.3323058600486525, "surface_energy_EV_PER_ANG2": 0.02074090136786501, "tasks": { "OUC": 1011, "slab": 1496 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.25274600\n_cell_length_b 11.75962683\n_cell_length_c 21.57979400\n_cell_angle_alpha 98.79634991\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.58214879\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl24\n_cell_volume 1510.28922279\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.729185 0.875000 0.156250 1\n Tl Tl2 1 0.979185 0.375000 0.114583 1\n Tl Tl3 1 0.479185 0.375000 0.031250 1\n Tl Tl4 1 0.229185 0.875000 0.072917 1\n Tl Tl5 1 0.520815 0.625000 0.135417 1\n Tl Tl6 1 0.770815 0.125000 0.093750 1\n Tl Tl7 1 0.270815 0.125000 0.010417 1\n Tl Tl8 1 0.020815 0.625000 0.052083 1\n Tl Tl9 1 0.729185 0.875000 0.322917 1\n Tl Tl10 1 0.979185 0.375000 0.281250 1\n Tl Tl11 1 0.479185 0.375000 0.197917 1\n Tl Tl12 1 0.229185 0.875000 0.239583 1\n Tl Tl13 1 0.520815 0.625000 0.302083 1\n Tl Tl14 1 0.770815 0.125000 0.260417 1\n Tl Tl15 1 0.270815 0.125000 0.177083 1\n Tl Tl16 1 0.020815 0.625000 0.218750 1\n Tl Tl17 1 0.729185 0.875000 0.489583 1\n Tl Tl18 1 0.979185 0.375000 0.447917 1\n Tl Tl19 1 0.479185 0.375000 0.364583 1\n Tl Tl20 1 0.229185 0.875000 0.406250 1\n Tl Tl21 1 0.520815 0.625000 0.468750 1\n Tl Tl22 1 0.770815 0.125000 0.427083 1\n Tl Tl23 1 0.270815 0.125000 0.343750 1\n Tl Tl24 1 0.020815 0.625000 0.385417 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.25274600\n_cell_length_b 11.75962683\n_cell_length_c 21.57979400\n_cell_angle_alpha 98.79634991\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.58214879\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl24\n_cell_volume 1510.28922279\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.725221 0.876160 0.149318 1\n Tl Tl2 1 0.969541 0.375356 0.115288 1\n Tl Tl3 1 0.465431 0.375419 0.042016 1\n Tl Tl4 1 0.228805 0.873897 0.077762 1\n Tl Tl5 1 0.525330 0.623999 0.131556 1\n Tl Tl6 1 0.777993 0.124082 0.096304 1\n Tl Tl7 1 0.293319 0.121069 0.032080 1\n Tl Tl8 1 0.023380 0.624397 0.058465 1\n Tl Tl9 1 0.727072 0.873227 0.310567 1\n Tl Tl10 1 0.968434 0.379967 0.282147 1\n Tl Tl11 1 0.473396 0.373675 0.202736 1\n Tl Tl12 1 0.226725 0.873601 0.239903 1\n Tl Tl13 1 0.526604 0.626325 0.297264 1\n Tl Tl14 1 0.773275 0.126399 0.260097 1\n Tl Tl15 1 0.272928 0.126773 0.189433 1\n Tl Tl16 1 0.031566 0.620033 0.217853 1\n Tl Tl17 1 0.706681 0.878931 0.467920 1\n Tl Tl18 1 0.976620 0.375603 0.441535 1\n Tl Tl19 1 0.474670 0.376001 0.368444 1\n Tl Tl20 1 0.222007 0.875918 0.403696 1\n Tl Tl21 1 0.534569 0.624581 0.457984 1\n Tl Tl22 1 0.771195 0.126103 0.422238 1\n Tl Tl23 1 0.274779 0.123840 0.350682 1\n Tl Tl24 1 0.030459 0.624644 0.384712 1\n", "surface_energy": 0.2909658252131962, "surface_energy_EV_PER_ANG2": 0.018160659223050688, "tasks": { "OUC": 1055, "slab": 1195 } }, { "area_fraction": 0.1623576603465867, "initial_structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59534826\n_cell_length_b 11.76660759\n_cell_length_c 24.96230352\n_cell_angle_alpha 105.37774007\n_cell_angle_beta 89.99999770\n_cell_angle_gamma 81.21207252\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl16\n_cell_volume 1005.36075532\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.312500 0.375000 0.088541 1\n Tl Tl2 1 0.062500 0.875000 0.151041 1\n Tl Tl3 1 0.812500 0.375000 0.213541 1\n Tl Tl4 1 0.562500 0.875000 0.026041 1\n Tl Tl5 1 0.937500 0.125000 0.098959 1\n Tl Tl6 1 0.687500 0.625000 0.161459 1\n Tl Tl7 1 0.437500 0.125000 0.223959 1\n Tl Tl8 1 0.187500 0.625000 0.036459 1\n Tl Tl9 1 0.312500 0.375000 0.338541 1\n Tl Tl10 1 0.062500 0.875000 0.401041 1\n Tl Tl11 1 0.812500 0.375000 0.463541 1\n Tl Tl12 1 0.562500 0.875000 0.276041 1\n Tl Tl13 1 0.937500 0.125000 0.348959 1\n Tl Tl14 1 0.687500 0.625000 0.411459 1\n Tl Tl15 1 0.437500 0.125000 0.473959 1\n Tl Tl16 1 0.187500 0.625000 0.286459 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59534826\n_cell_length_b 11.76660759\n_cell_length_c 24.96230352\n_cell_angle_alpha 105.37774007\n_cell_angle_beta 89.99999770\n_cell_angle_gamma 81.21207252\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl16\n_cell_volume 1005.36075532\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.311428 0.377144 0.085016 1\n Tl Tl2 1 0.061538 0.876925 0.157795 1\n Tl Tl3 1 0.812400 0.375200 0.210986 1\n Tl Tl4 1 0.560715 0.878569 0.037143 1\n Tl Tl5 1 0.934770 0.130460 0.095892 1\n Tl Tl6 1 0.686722 0.626556 0.165971 1\n Tl Tl7 1 0.437675 0.124650 0.219376 1\n Tl Tl8 1 0.186397 0.627205 0.043043 1\n Tl Tl9 1 0.313278 0.373444 0.334029 1\n Tl Tl10 1 0.065230 0.869540 0.404108 1\n Tl Tl11 1 0.813603 0.372795 0.456957 1\n Tl Tl12 1 0.562325 0.875350 0.280624 1\n Tl Tl13 1 0.938462 0.123075 0.342205 1\n Tl Tl14 1 0.688572 0.622856 0.414984 1\n Tl Tl15 1 0.439285 0.121431 0.462857 1\n Tl Tl16 1 0.187600 0.624800 0.289014 1\n", "surface_energy": 0.2583786681743002, "surface_energy_EV_PER_ANG2": 0.01612672876541773, "tasks": { "OUC": 1048, "slab": 1180 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.21423500\n_cell_length_b 6.67287902\n_cell_length_c 21.54854500\n_cell_angle_alpha 105.61107753\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.24876163\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl12\n_cell_volume 753.325344221\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.791664 0.750000 0.145833 1\n Tl Tl2 1 0.291664 0.750000 0.062500 1\n Tl Tl3 1 0.708336 0.250000 0.104167 1\n Tl Tl4 1 0.208336 0.250000 0.020833 1\n Tl Tl5 1 0.791664 0.750000 0.312500 1\n Tl Tl6 1 0.291664 0.750000 0.229167 1\n Tl Tl7 1 0.708336 0.250000 0.270833 1\n Tl Tl8 1 0.208336 0.250000 0.187500 1\n Tl Tl9 1 0.791664 0.750000 0.479167 1\n Tl Tl10 1 0.291664 0.750000 0.395833 1\n Tl Tl11 1 0.708336 0.250000 0.437500 1\n Tl Tl12 1 0.208336 0.250000 0.354167 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.21423500\n_cell_length_b 6.67287902\n_cell_length_c 21.54854500\n_cell_angle_alpha 105.61107753\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.24876163\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl12\n_cell_volume 753.325344221\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.774559 0.754049 0.147452 1\n Tl Tl2 1 0.282105 0.749716 0.069245 1\n Tl Tl3 1 0.698774 0.227732 0.099114 1\n Tl Tl4 1 0.188231 0.260761 0.035408 1\n Tl Tl5 1 0.793678 0.747667 0.308683 1\n Tl Tl6 1 0.289117 0.746755 0.231737 1\n Tl Tl7 1 0.710883 0.253245 0.268263 1\n Tl Tl8 1 0.206322 0.252333 0.191317 1\n Tl Tl9 1 0.811769 0.739239 0.464592 1\n Tl Tl10 1 0.301226 0.772268 0.400886 1\n Tl Tl11 1 0.717895 0.250284 0.430755 1\n Tl Tl12 1 0.225441 0.245951 0.352548 1\n", "surface_energy": 0.2871906278661246, "surface_energy_EV_PER_ANG2": 0.017925029927171363, "tasks": { "OUC": 1026, "slab": 1209 } }, { "area_fraction": 0.310987983755531, "initial_structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.19100286\n_cell_length_b 6.70465949\n_cell_length_c 36.51672301\n_cell_angle_alpha 83.72093902\n_cell_angle_beta 90.00000557\n_cell_angle_gamma 89.99999443\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl24\n_cell_volume 1506.66377291\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.333173 0.833333 0.104167 1\n Tl Tl2 1 0.833173 0.666667 0.145833 1\n Tl Tl3 1 0.333173 0.166667 0.020833 1\n Tl Tl4 1 0.333173 0.500000 0.187500 1\n Tl Tl5 1 0.833173 0.000000 0.062500 1\n Tl Tl6 1 0.833173 0.333333 0.229167 1\n Tl Tl7 1 0.166827 0.333333 0.104167 1\n Tl Tl8 1 0.666827 0.166667 0.145833 1\n Tl Tl9 1 0.166827 0.666667 0.020833 1\n Tl Tl10 1 0.166827 0.000000 0.187500 1\n Tl Tl11 1 0.666827 0.500000 0.062500 1\n Tl Tl12 1 0.666827 0.833333 0.229167 1\n Tl Tl13 1 0.333173 0.833333 0.354167 1\n Tl Tl14 1 0.833173 0.666667 0.395833 1\n Tl Tl15 1 0.333173 0.166667 0.270833 1\n Tl Tl16 1 0.333173 0.500000 0.437500 1\n Tl Tl17 1 0.833173 0.000000 0.312500 1\n Tl Tl18 1 0.833173 0.333333 0.479167 1\n Tl Tl19 1 0.166827 0.333333 0.354167 1\n Tl Tl20 1 0.666827 0.166667 0.395833 1\n Tl Tl21 1 0.166827 0.666667 0.270833 1\n Tl Tl22 1 0.166827 0.000000 0.437500 1\n Tl Tl23 1 0.666827 0.500000 0.312500 1\n Tl Tl24 1 0.666827 0.833333 0.479167 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.19100286\n_cell_length_b 6.70465949\n_cell_length_c 36.51672301\n_cell_angle_alpha 83.72093902\n_cell_angle_beta 90.00000557\n_cell_angle_gamma 89.99999443\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl24\n_cell_volume 1506.66377291\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.333543 0.832897 0.106163 1\n Tl Tl2 1 0.831987 0.674934 0.142936 1\n Tl Tl3 1 0.330266 0.167094 0.025059 1\n Tl Tl4 1 0.330545 0.497368 0.188274 1\n Tl Tl5 1 0.821911 0.012389 0.057566 1\n Tl Tl6 1 0.827409 0.339425 0.228036 1\n Tl Tl7 1 0.166457 0.332897 0.106163 1\n Tl Tl8 1 0.668013 0.174934 0.142936 1\n Tl Tl9 1 0.169734 0.667094 0.025059 1\n Tl Tl10 1 0.169455 0.997368 0.188274 1\n Tl Tl11 1 0.678089 0.512389 0.057566 1\n Tl Tl12 1 0.672591 0.839425 0.228036 1\n Tl Tl13 1 0.331987 0.825066 0.357064 1\n Tl Tl14 1 0.833543 0.667103 0.393837 1\n Tl Tl15 1 0.327409 0.160575 0.271964 1\n Tl Tl16 1 0.321911 0.487611 0.442434 1\n Tl Tl17 1 0.830545 0.002632 0.311726 1\n Tl Tl18 1 0.830266 0.332906 0.474941 1\n Tl Tl19 1 0.168013 0.325066 0.357064 1\n Tl Tl20 1 0.666457 0.167103 0.393837 1\n Tl Tl21 1 0.172591 0.660575 0.271964 1\n Tl Tl22 1 0.178089 0.987611 0.442434 1\n Tl Tl23 1 0.669455 0.502632 0.311726 1\n Tl Tl24 1 0.669734 0.832906 0.474941 1\n", "surface_energy": 0.2725021774787501, "surface_energy_EV_PER_ANG2": 0.017008248921002198, "tasks": { "OUC": 1038, "slab": 1197 } } ], "weighted_surface_energy": 0.2580461378809959, "weighted_surface_energy_EV_PER_ANG2": 0.0161059738560272 }, { "e_above_hull": 0, "material_id": "mp-67", "polymorph": 0, "pretty_formula": "Sc", "shape_factor": 5.0196882046169815, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.03612901749096902, "surfaces": [ { "area_fraction": 0.05646915898777202, "initial_structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15674400\n_cell_length_b 5.75008400\n_cell_length_c 26.55866900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc16\n_cell_volume 787.509982155\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.750000 0.333304 0.000000 1\n Sc Sc2 1 0.750000 0.833304 0.062500 1\n Sc Sc3 1 0.250000 0.666696 0.000000 1\n Sc Sc4 1 0.250000 0.166696 0.062500 1\n Sc Sc5 1 0.750000 0.333304 0.125000 1\n Sc Sc6 1 0.750000 0.833304 0.187500 1\n Sc Sc7 1 0.250000 0.666696 0.125000 1\n Sc Sc8 1 0.250000 0.166696 0.187500 1\n Sc Sc9 1 0.750000 0.333304 0.250000 1\n Sc Sc10 1 0.750000 0.833304 0.312500 1\n Sc Sc11 1 0.250000 0.666696 0.250000 1\n Sc Sc12 1 0.250000 0.166696 0.312500 1\n Sc Sc13 1 0.750000 0.333304 0.375000 1\n Sc Sc14 1 0.750000 0.833304 0.437500 1\n Sc Sc15 1 0.250000 0.666696 0.375000 1\n Sc Sc16 1 0.250000 0.166696 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15674400\n_cell_length_b 5.75008400\n_cell_length_c 26.55866900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc16\n_cell_volume 787.509982155\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.750000 0.313406 0.002213 1\n Sc Sc2 1 0.750000 0.821805 0.064087 1\n Sc Sc3 1 0.250000 0.686594 0.002213 1\n Sc Sc4 1 0.250000 0.178195 0.064087 1\n Sc Sc5 1 0.750000 0.327077 0.123672 1\n Sc Sc6 1 0.750000 0.830569 0.187565 1\n Sc Sc7 1 0.250000 0.672923 0.123672 1\n Sc Sc8 1 0.250000 0.169431 0.187565 1\n Sc Sc9 1 0.750000 0.330569 0.249935 1\n Sc Sc10 1 0.750000 0.827077 0.313828 1\n Sc Sc11 1 0.250000 0.669431 0.249935 1\n Sc Sc12 1 0.250000 0.172923 0.313828 1\n Sc Sc13 1 0.750000 0.321805 0.373413 1\n Sc Sc14 1 0.750000 0.813406 0.435287 1\n Sc Sc15 1 0.250000 0.678195 0.373413 1\n Sc Sc16 1 0.250000 0.186594 0.435287 1\n", "surface_energy": 1.2611498005306756, "surface_energy_EV_PER_ANG2": 0.07871478287827877, "tasks": { "OUC": 462, "slab": 565 } }, { "area_fraction": 0.06128120971783454, "initial_structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15635600\n_cell_length_b 8.78105329\n_cell_length_c 26.55275500\n_cell_angle_alpha 79.10604779\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc24\n_cell_volume 1180.59556586\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.750000 0.555541 0.027779 1\n Sc Sc2 1 0.750000 0.222207 0.111112 1\n Sc Sc3 1 0.750000 0.888874 0.069445 1\n Sc Sc4 1 0.250000 0.777793 0.013888 1\n Sc Sc5 1 0.250000 0.444459 0.097221 1\n Sc Sc6 1 0.250000 0.111126 0.055555 1\n Sc Sc7 1 0.750000 0.555541 0.152779 1\n Sc Sc8 1 0.750000 0.222207 0.236112 1\n Sc Sc9 1 0.750000 0.888874 0.194445 1\n Sc Sc10 1 0.250000 0.777793 0.138888 1\n Sc Sc11 1 0.250000 0.444459 0.222221 1\n Sc Sc12 1 0.250000 0.111126 0.180555 1\n Sc Sc13 1 0.750000 0.555541 0.277779 1\n Sc Sc14 1 0.750000 0.222207 0.361112 1\n Sc Sc15 1 0.750000 0.888874 0.319445 1\n Sc Sc16 1 0.250000 0.777793 0.263888 1\n Sc Sc17 1 0.250000 0.444459 0.347221 1\n Sc Sc18 1 0.250000 0.111126 0.305555 1\n Sc Sc19 1 0.750000 0.555541 0.402779 1\n Sc Sc20 1 0.750000 0.222207 0.486112 1\n Sc Sc21 1 0.750000 0.888874 0.444445 1\n Sc Sc22 1 0.250000 0.777793 0.388888 1\n Sc Sc23 1 0.250000 0.444459 0.472221 1\n Sc Sc24 1 0.250000 0.111126 0.430555 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15635600\n_cell_length_b 8.78105329\n_cell_length_c 26.55275500\n_cell_angle_alpha 79.10604779\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc24\n_cell_volume 1180.59556586\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.750000 0.530679 0.032947 1\n Sc Sc2 1 0.750000 0.216204 0.115233 1\n Sc Sc3 1 0.750000 0.878450 0.069683 1\n Sc Sc4 1 0.250000 0.765667 0.017517 1\n Sc Sc5 1 0.250000 0.448272 0.100500 1\n Sc Sc6 1 0.250000 0.127004 0.054466 1\n Sc Sc7 1 0.750000 0.555793 0.151987 1\n Sc Sc8 1 0.750000 0.221755 0.236842 1\n Sc Sc9 1 0.750000 0.889709 0.193354 1\n Sc Sc10 1 0.250000 0.788256 0.135360 1\n Sc Sc11 1 0.250000 0.447064 0.222464 1\n Sc Sc12 1 0.250000 0.115588 0.180014 1\n Sc Sc13 1 0.750000 0.552936 0.277536 1\n Sc Sc14 1 0.750000 0.211744 0.364640 1\n Sc Sc15 1 0.750000 0.884412 0.319986 1\n Sc Sc16 1 0.250000 0.778245 0.263158 1\n Sc Sc17 1 0.250000 0.444207 0.348013 1\n Sc Sc18 1 0.250000 0.110291 0.306646 1\n Sc Sc19 1 0.750000 0.551728 0.399500 1\n Sc Sc20 1 0.750000 0.234333 0.482483 1\n Sc Sc21 1 0.750000 0.872996 0.445534 1\n Sc Sc22 1 0.250000 0.783796 0.384767 1\n Sc Sc23 1 0.250000 0.469321 0.467053 1\n Sc Sc24 1 0.250000 0.121550 0.430317 1\n", "surface_energy": 1.2607911068438007, "surface_energy_EV_PER_ANG2": 0.07869239497822891, "tasks": { "OUC": 460, "slab": 548 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.78319588\n_cell_length_b 6.13257499\n_cell_length_c 32.12486426\n_cell_angle_alpha 86.22582179\n_cell_angle_beta 89.99453617\n_cell_angle_gamma 65.83930858\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc32\n_cell_volume 1574.67434215\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.520826 0.427087 0.338543 1\n Sc Sc2 1 0.520826 0.927087 0.088543 1\n Sc Sc3 1 0.145826 0.489587 0.369793 1\n Sc Sc4 1 0.145826 0.989587 0.119793 1\n Sc Sc5 1 0.895826 0.364587 0.307293 1\n Sc Sc6 1 0.895826 0.864587 0.057293 1\n Sc Sc7 1 0.770826 0.552087 0.401043 1\n Sc Sc8 1 0.770826 0.052087 0.151043 1\n Sc Sc9 1 0.395826 0.614587 0.432293 1\n Sc Sc10 1 0.395826 0.114587 0.182293 1\n Sc Sc11 1 0.020826 0.677087 0.463543 1\n Sc Sc12 1 0.020826 0.177087 0.213543 1\n Sc Sc13 1 0.645826 0.739587 0.494793 1\n Sc Sc14 1 0.645826 0.239587 0.244793 1\n Sc Sc15 1 0.270826 0.302087 0.276043 1\n Sc Sc16 1 0.270826 0.802087 0.026043 1\n Sc Sc17 1 0.854174 0.010413 0.380207 1\n Sc Sc18 1 0.854174 0.510413 0.130207 1\n Sc Sc19 1 0.479174 0.072913 0.411457 1\n Sc Sc20 1 0.479174 0.572913 0.161457 1\n Sc Sc21 1 0.229174 0.947913 0.348957 1\n Sc Sc22 1 0.229174 0.447913 0.098957 1\n Sc Sc23 1 0.104174 0.135413 0.442707 1\n Sc Sc24 1 0.104174 0.635413 0.192707 1\n Sc Sc25 1 0.729174 0.197913 0.473957 1\n Sc Sc26 1 0.729174 0.697913 0.223957 1\n Sc Sc27 1 0.354174 0.760413 0.255207 1\n Sc Sc28 1 0.354174 0.260413 0.005207 1\n Sc Sc29 1 0.979174 0.822913 0.286457 1\n Sc Sc30 1 0.979174 0.322913 0.036457 1\n Sc Sc31 1 0.604174 0.885413 0.317707 1\n Sc Sc32 1 0.604174 0.385413 0.067707 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.78319588\n_cell_length_b 6.13257499\n_cell_length_c 32.12486426\n_cell_angle_alpha 86.22582179\n_cell_angle_beta 89.99453617\n_cell_angle_gamma 65.83930858\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc32\n_cell_volume 1574.67434215\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.523477 0.425434 0.338379 1\n Sc Sc2 1 0.518366 0.930135 0.092468 1\n Sc Sc3 1 0.144073 0.488991 0.370143 1\n Sc Sc4 1 0.139893 0.990908 0.118111 1\n Sc Sc5 1 0.898153 0.363222 0.307417 1\n Sc Sc6 1 0.885373 0.873689 0.057688 1\n Sc Sc7 1 0.770784 0.551681 0.402933 1\n Sc Sc8 1 0.767049 0.058683 0.150256 1\n Sc Sc9 1 0.399928 0.595597 0.430489 1\n Sc Sc10 1 0.392738 0.117083 0.183009 1\n Sc Sc11 1 0.006025 0.682103 0.462719 1\n Sc Sc12 1 0.020373 0.176141 0.213759 1\n Sc Sc13 1 0.604164 0.782225 0.487603 1\n Sc Sc14 1 0.645903 0.239583 0.244683 1\n Sc Sc15 1 0.270870 0.301785 0.276068 1\n Sc Sc16 1 0.265224 0.798775 0.030092 1\n Sc Sc17 1 0.860107 0.009092 0.381889 1\n Sc Sc18 1 0.855927 0.511009 0.129857 1\n Sc Sc19 1 0.481634 0.069865 0.407532 1\n Sc Sc20 1 0.476523 0.574566 0.161621 1\n Sc Sc21 1 0.232951 0.941317 0.349744 1\n Sc Sc22 1 0.229216 0.448319 0.097067 1\n Sc Sc23 1 0.114627 0.126311 0.442312 1\n Sc Sc24 1 0.101847 0.636778 0.192583 1\n Sc Sc25 1 0.734776 0.201225 0.469908 1\n Sc Sc26 1 0.729130 0.698215 0.223932 1\n Sc Sc27 1 0.354097 0.760417 0.255317 1\n Sc Sc28 1 0.395836 0.217775 0.012397 1\n Sc Sc29 1 0.979627 0.823859 0.286241 1\n Sc Sc30 1 0.993975 0.317897 0.037281 1\n Sc Sc31 1 0.607262 0.882917 0.316991 1\n Sc Sc32 1 0.600072 0.404403 0.069511 1\n", "surface_energy": 1.3498571703638034, "surface_energy_EV_PER_ANG2": 0.08425146167185242, "tasks": { "OUC": 464, "slab": 556 } }, { "area_fraction": 0.15487524172907352, "initial_structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31950418\n_cell_length_b 5.15415100\n_cell_length_c 26.55602900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000180\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc8\n_cell_volume 393.48133075\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.333334 0.250000 0.041667 1\n Sc Sc2 1 0.666666 0.750000 0.083333 1\n Sc Sc3 1 0.333334 0.250000 0.166667 1\n Sc Sc4 1 0.666666 0.750000 0.208333 1\n Sc Sc5 1 0.333334 0.250000 0.291667 1\n Sc Sc6 1 0.666666 0.750000 0.333333 1\n Sc Sc7 1 0.333334 0.250000 0.416667 1\n Sc Sc8 1 0.666666 0.750000 0.458333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31950418\n_cell_length_b 5.15415100\n_cell_length_c 26.55602900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000180\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc8\n_cell_volume 393.48133075\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.320692 0.250000 0.044827 1\n Sc Sc2 1 0.644615 0.750000 0.088846 1\n Sc Sc3 1 0.344795 0.250000 0.163802 1\n Sc Sc4 1 0.668180 0.750000 0.207955 1\n Sc Sc5 1 0.331820 0.250000 0.292045 1\n Sc Sc6 1 0.655205 0.750000 0.336198 1\n Sc Sc7 1 0.355385 0.250000 0.411154 1\n Sc Sc8 1 0.679308 0.750000 0.455173 1\n", "surface_energy": 1.1995005238151801, "surface_energy_EV_PER_ANG2": 0.07486693750002062, "tasks": { "OUC": 456, "slab": 1288 } }, { "area_fraction": 0.01812882277376891, "initial_structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.13174573\n_cell_length_b 7.72069777\n_cell_length_c 25.58270856\n_cell_angle_alpha 92.92057864\n_cell_angle_beta 92.36175847\n_cell_angle_gamma 102.27353721\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc24\n_cell_volume 1180.2197333\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.989569 0.805547 0.065971 1\n Sc Sc2 1 0.614568 0.472213 0.107638 1\n Sc Sc3 1 0.364569 0.138880 0.024305 1\n Sc Sc4 1 0.510431 0.861120 0.100695 1\n Sc Sc5 1 0.260432 0.527787 0.017362 1\n Sc Sc6 1 0.885431 0.194453 0.059029 1\n Sc Sc7 1 0.864569 0.805547 0.190971 1\n Sc Sc8 1 0.489568 0.472213 0.232638 1\n Sc Sc9 1 0.239569 0.138880 0.149305 1\n Sc Sc10 1 0.385431 0.861120 0.225695 1\n Sc Sc11 1 0.135432 0.527787 0.142362 1\n Sc Sc12 1 0.760431 0.194453 0.184029 1\n Sc Sc13 1 0.739569 0.805547 0.315971 1\n Sc Sc14 1 0.364568 0.472213 0.357638 1\n Sc Sc15 1 0.114569 0.138880 0.274305 1\n Sc Sc16 1 0.260431 0.861120 0.350695 1\n Sc Sc17 1 0.010432 0.527787 0.267362 1\n Sc Sc18 1 0.635431 0.194453 0.309029 1\n Sc Sc19 1 0.614569 0.805547 0.440971 1\n Sc Sc20 1 0.239568 0.472213 0.482638 1\n Sc Sc21 1 0.989569 0.138880 0.399305 1\n Sc Sc22 1 0.135431 0.861120 0.475695 1\n Sc Sc23 1 0.885432 0.527787 0.392362 1\n Sc Sc24 1 0.510431 0.194453 0.434029 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.13174573\n_cell_length_b 7.72069777\n_cell_length_c 25.58270856\n_cell_angle_alpha 92.92057864\n_cell_angle_beta 92.36175847\n_cell_angle_gamma 102.27353721\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc24\n_cell_volume 1180.2197333\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.966743 0.801761 0.064556 1\n Sc Sc2 1 0.616551 0.468034 0.111276 1\n Sc Sc3 1 0.368851 0.130768 0.029416 1\n Sc Sc4 1 0.505934 0.869450 0.104957 1\n Sc Sc5 1 0.344908 0.564926 0.023274 1\n Sc Sc6 1 0.898902 0.216431 0.059597 1\n Sc Sc7 1 0.862342 0.802815 0.189991 1\n Sc Sc8 1 0.487696 0.471757 0.233864 1\n Sc Sc9 1 0.225635 0.134581 0.147118 1\n Sc Sc10 1 0.385818 0.862317 0.226590 1\n Sc Sc11 1 0.143543 0.535242 0.140711 1\n Sc Sc12 1 0.759247 0.194918 0.182914 1\n Sc Sc13 1 0.740753 0.805082 0.317086 1\n Sc Sc14 1 0.356457 0.464758 0.359289 1\n Sc Sc15 1 0.114182 0.137683 0.273410 1\n Sc Sc16 1 0.274365 0.865419 0.352882 1\n Sc Sc17 1 0.012304 0.528243 0.266136 1\n Sc Sc18 1 0.637658 0.197185 0.310009 1\n Sc Sc19 1 0.601098 0.783569 0.440403 1\n Sc Sc20 1 0.155092 0.435074 0.476726 1\n Sc Sc21 1 0.994066 0.130550 0.395043 1\n Sc Sc22 1 0.131149 0.869232 0.470584 1\n Sc Sc23 1 0.883449 0.531966 0.388724 1\n Sc Sc24 1 0.533257 0.198239 0.435444 1\n", "surface_energy": 1.3126425354521845, "surface_energy_EV_PER_ANG2": 0.08192870674953481, "tasks": { "OUC": 461, "slab": 606 } }, { "area_fraction": 0.11214165329301737, "initial_structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31998085\n_cell_length_b 3.31998085\n_cell_length_c 20.61906500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001691\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc4\n_cell_volume 196.820659347\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.333333 0.666667 0.062500 1\n Sc Sc2 1 0.666667 0.333333 0.187500 1\n Sc Sc3 1 0.333333 0.666667 0.312500 1\n Sc Sc4 1 0.666667 0.333333 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31998085\n_cell_length_b 3.31998085\n_cell_length_c 20.61906500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001691\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc4\n_cell_volume 196.820659347\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.333333 0.666667 0.065045 1\n Sc Sc2 1 0.666667 0.333333 0.186644 1\n Sc Sc3 1 0.333333 0.666667 0.313356 1\n Sc Sc4 1 0.666667 0.333333 0.434955 1\n", "surface_energy": 1.2667421735767113, "surface_energy_EV_PER_ANG2": 0.07906383136554634, "tasks": { "OUC": 453, "slab": 615 } }, { "area_fraction": 0.4439788399296774, "initial_structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31744506\n_cell_length_b 6.13555628\n_cell_length_c 22.98659420\n_cell_angle_alpha 117.92446464\n_cell_angle_beta 90.00001313\n_cell_angle_gamma 74.31514554\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc8\n_cell_volume 393.57427151\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.375000 0.250000 0.072919 1\n Sc Sc2 1 0.875000 0.250000 0.197919 1\n Sc Sc3 1 0.625000 0.750000 0.177081 1\n Sc Sc4 1 0.125000 0.750000 0.052081 1\n Sc Sc5 1 0.375000 0.250000 0.322919 1\n Sc Sc6 1 0.875000 0.250000 0.447919 1\n Sc Sc7 1 0.625000 0.750000 0.427081 1\n Sc Sc8 1 0.125000 0.750000 0.302081 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31744506\n_cell_length_b 6.13555628\n_cell_length_c 22.98659420\n_cell_angle_alpha 117.92446464\n_cell_angle_beta 90.00001313\n_cell_angle_gamma 74.31514554\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc8\n_cell_volume 393.57427151\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.372381 0.255238 0.078131 1\n Sc Sc2 1 0.876643 0.246714 0.197154 1\n Sc Sc3 1 0.627452 0.745095 0.175321 1\n Sc Sc4 1 0.119111 0.761778 0.058282 1\n Sc Sc5 1 0.372548 0.254905 0.324679 1\n Sc Sc6 1 0.880889 0.238222 0.441718 1\n Sc Sc7 1 0.627619 0.744762 0.421869 1\n Sc Sc8 1 0.123357 0.753286 0.302846 1\n", "surface_energy": 1.224681985845147, "surface_energy_EV_PER_ANG2": 0.0764386408102954, "tasks": { "OUC": 458, "slab": 614 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.74926500\n_cell_length_b 6.13141749\n_cell_length_c 26.55693300\n_cell_angle_alpha 105.70624828\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.04120562\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc16\n_cell_volume 787.106482191\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.041687 0.250000 0.078125 1\n Sc Sc2 1 0.541687 0.250000 0.015625 1\n Sc Sc3 1 0.458313 0.750000 0.109375 1\n Sc Sc4 1 0.958313 0.750000 0.046875 1\n Sc Sc5 1 0.041687 0.250000 0.203125 1\n Sc Sc6 1 0.541687 0.250000 0.140625 1\n Sc Sc7 1 0.458313 0.750000 0.234375 1\n Sc Sc8 1 0.958313 0.750000 0.171875 1\n Sc Sc9 1 0.041687 0.250000 0.328125 1\n Sc Sc10 1 0.541687 0.250000 0.265625 1\n Sc Sc11 1 0.458313 0.750000 0.359375 1\n Sc Sc12 1 0.958313 0.750000 0.296875 1\n Sc Sc13 1 0.041687 0.250000 0.453125 1\n Sc Sc14 1 0.541687 0.250000 0.390625 1\n Sc Sc15 1 0.458313 0.750000 0.484375 1\n Sc Sc16 1 0.958313 0.750000 0.421875 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.74926500\n_cell_length_b 6.13141749\n_cell_length_c 26.55693300\n_cell_angle_alpha 105.70624828\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.04120562\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc16\n_cell_volume 787.106482191\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.055899 0.230129 0.077442 1\n Sc Sc2 1 0.546601 0.295580 0.021840 1\n Sc Sc3 1 0.452240 0.754195 0.113343 1\n Sc Sc4 1 0.919613 0.751143 0.049568 1\n Sc Sc5 1 0.041737 0.249137 0.203549 1\n Sc Sc6 1 0.550372 0.248294 0.139536 1\n Sc Sc7 1 0.455234 0.753393 0.235295 1\n Sc Sc8 1 0.959122 0.738093 0.169414 1\n Sc Sc9 1 0.040878 0.261907 0.330586 1\n Sc Sc10 1 0.544766 0.246607 0.264705 1\n Sc Sc11 1 0.449628 0.751706 0.360464 1\n Sc Sc12 1 0.958263 0.750863 0.296451 1\n Sc Sc13 1 0.080387 0.248857 0.450432 1\n Sc Sc14 1 0.547760 0.245805 0.386657 1\n Sc Sc15 1 0.453399 0.704420 0.478160 1\n Sc Sc16 1 0.944101 0.769871 0.422558 1\n", "surface_energy": 1.3815947636347534, "surface_energy_EV_PER_ANG2": 0.0862323665273666, "tasks": { "OUC": 468, "slab": 549 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.74857100\n_cell_length_b 10.83232324\n_cell_length_c 26.55547700\n_cell_angle_alpha 98.81351474\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.61264395\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc32\n_cell_volume 1574.08334513\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.854178 0.625000 0.101562 1\n Sc Sc2 1 0.104178 0.125000 0.070312 1\n Sc Sc3 1 0.604178 0.125000 0.007812 1\n Sc Sc4 1 0.354178 0.625000 0.039063 1\n Sc Sc5 1 0.395822 0.875000 0.117188 1\n Sc Sc6 1 0.645822 0.375000 0.085937 1\n Sc Sc7 1 0.145822 0.375000 0.023438 1\n Sc Sc8 1 0.895822 0.875000 0.054688 1\n Sc Sc9 1 0.854178 0.625000 0.226562 1\n Sc Sc10 1 0.104178 0.125000 0.195312 1\n Sc Sc11 1 0.604178 0.125000 0.132812 1\n Sc Sc12 1 0.354178 0.625000 0.164062 1\n Sc Sc13 1 0.395822 0.875000 0.242188 1\n Sc Sc14 1 0.645822 0.375000 0.210938 1\n Sc Sc15 1 0.145822 0.375000 0.148438 1\n Sc Sc16 1 0.895822 0.875000 0.179688 1\n Sc Sc17 1 0.854178 0.625000 0.351562 1\n Sc Sc18 1 0.104178 0.125000 0.320312 1\n Sc Sc19 1 0.604178 0.125000 0.257812 1\n Sc Sc20 1 0.354178 0.625000 0.289062 1\n Sc Sc21 1 0.395822 0.875000 0.367188 1\n Sc Sc22 1 0.645822 0.375000 0.335938 1\n Sc Sc23 1 0.145822 0.375000 0.273438 1\n Sc Sc24 1 0.895822 0.875000 0.304688 1\n Sc Sc25 1 0.854178 0.625000 0.476562 1\n Sc Sc26 1 0.104178 0.125000 0.445312 1\n Sc Sc27 1 0.604178 0.125000 0.382812 1\n Sc Sc28 1 0.354178 0.625000 0.414062 1\n Sc Sc29 1 0.395822 0.875000 0.492188 1\n Sc Sc30 1 0.645822 0.375000 0.460938 1\n Sc Sc31 1 0.145822 0.375000 0.398438 1\n Sc Sc32 1 0.895822 0.875000 0.429688 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.74857100\n_cell_length_b 10.83232324\n_cell_length_c 26.55547700\n_cell_angle_alpha 98.81351474\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.61264395\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc32\n_cell_volume 1574.08334513\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.868682 0.625752 0.105363 1\n Sc Sc2 1 0.105923 0.122485 0.070172 1\n Sc Sc3 1 0.604290 0.153360 0.012875 1\n Sc Sc4 1 0.393226 0.617254 0.041034 1\n Sc Sc5 1 0.385886 0.872295 0.118377 1\n Sc Sc6 1 0.637426 0.377164 0.089921 1\n Sc Sc7 1 0.110352 0.386748 0.026589 1\n Sc Sc8 1 0.869642 0.867901 0.054963 1\n Sc Sc9 1 0.855755 0.625051 0.227120 1\n Sc Sc10 1 0.107328 0.123755 0.194621 1\n Sc Sc11 1 0.611909 0.121777 0.130428 1\n Sc Sc12 1 0.359694 0.624644 0.163734 1\n Sc Sc13 1 0.393110 0.875724 0.242233 1\n Sc Sc14 1 0.646272 0.372884 0.211196 1\n Sc Sc15 1 0.143459 0.371765 0.146948 1\n Sc Sc16 1 0.891101 0.875745 0.178631 1\n Sc Sc17 1 0.856541 0.628235 0.353052 1\n Sc Sc18 1 0.108899 0.124255 0.321369 1\n Sc Sc19 1 0.606889 0.124276 0.257767 1\n Sc Sc20 1 0.353728 0.627116 0.288804 1\n Sc Sc21 1 0.388091 0.878223 0.369572 1\n Sc Sc22 1 0.640306 0.375356 0.336266 1\n Sc Sc23 1 0.144245 0.374949 0.272880 1\n Sc Sc24 1 0.892672 0.876245 0.305379 1\n Sc Sc25 1 0.889648 0.613252 0.473411 1\n Sc Sc26 1 0.130358 0.132099 0.445037 1\n Sc Sc27 1 0.614114 0.127705 0.381623 1\n Sc Sc28 1 0.362574 0.622836 0.410078 1\n Sc Sc29 1 0.395710 0.846640 0.487125 1\n Sc Sc30 1 0.606774 0.382746 0.458967 1\n Sc Sc31 1 0.131318 0.374248 0.394637 1\n Sc Sc32 1 0.894077 0.877515 0.429828 1\n", "surface_energy": 1.3245250706996163, "surface_energy_EV_PER_ANG2": 0.08267035629953395, "tasks": { "OUC": 467, "slab": 552 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31980794\n_cell_length_b 10.83303523\n_cell_length_c 22.99680619\n_cell_angle_alpha 105.38804886\n_cell_angle_beta 89.99999630\n_cell_angle_gamma 81.18606956\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc16\n_cell_volume 787.26462299\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.437500 0.125000 0.057295 1\n Sc Sc2 1 0.187500 0.625000 0.119795 1\n Sc Sc3 1 0.937500 0.125000 0.182295 1\n Sc Sc4 1 0.687500 0.625000 0.244795 1\n Sc Sc5 1 0.812500 0.375000 0.130205 1\n Sc Sc6 1 0.562500 0.875000 0.192705 1\n Sc Sc7 1 0.312500 0.375000 0.005205 1\n Sc Sc8 1 0.062500 0.875000 0.067705 1\n Sc Sc9 1 0.437500 0.125000 0.307295 1\n Sc Sc10 1 0.187500 0.625000 0.369795 1\n Sc Sc11 1 0.937500 0.125000 0.432295 1\n Sc Sc12 1 0.687500 0.625000 0.494795 1\n Sc Sc13 1 0.812500 0.375000 0.380205 1\n Sc Sc14 1 0.562500 0.875000 0.442705 1\n Sc Sc15 1 0.312500 0.375000 0.255205 1\n Sc Sc16 1 0.062500 0.875000 0.317705 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31980794\n_cell_length_b 10.83303523\n_cell_length_c 22.99680619\n_cell_angle_alpha 105.38804886\n_cell_angle_beta 89.99999630\n_cell_angle_gamma 81.18606956\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc16\n_cell_volume 787.26462299\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.437169 0.125663 0.061038 1\n Sc Sc2 1 0.186086 0.627829 0.123466 1\n Sc Sc3 1 0.939245 0.121510 0.180108 1\n Sc Sc4 1 0.687139 0.625721 0.245703 1\n Sc Sc5 1 0.813644 0.372712 0.129176 1\n Sc Sc6 1 0.562515 0.874969 0.192228 1\n Sc Sc7 1 0.305336 0.389329 0.015783 1\n Sc Sc8 1 0.064325 0.871351 0.071314 1\n Sc Sc9 1 0.437485 0.125031 0.307772 1\n Sc Sc10 1 0.186356 0.627288 0.370823 1\n Sc Sc11 1 0.935675 0.128649 0.428686 1\n Sc Sc12 1 0.694664 0.610671 0.484217 1\n Sc Sc13 1 0.813914 0.372171 0.376534 1\n Sc Sc14 1 0.562831 0.874337 0.438962 1\n Sc Sc15 1 0.312861 0.374279 0.254297 1\n Sc Sc16 1 0.060755 0.878490 0.319892 1\n", "surface_energy": 1.4232009915288373, "surface_energy_EV_PER_ANG2": 0.08882922313685811, "tasks": { "OUC": 459, "slab": 543 } }, { "area_fraction": 0.11608978578456243, "initial_structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31999524\n_cell_length_b 8.40549803\n_cell_length_c 30.88819036\n_cell_angle_alpha 95.73359677\n_cell_angle_beta 89.99999269\n_cell_angle_gamma 66.73533400\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc16\n_cell_volume 787.189409097\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.208336 0.791664 0.114584 1\n Sc Sc2 1 0.458336 0.041664 0.052084 1\n Sc Sc3 1 0.958336 0.541664 0.177084 1\n Sc Sc4 1 0.708336 0.291664 0.239584 1\n Sc Sc5 1 0.541664 0.958336 0.197916 1\n Sc Sc6 1 0.791664 0.208336 0.135416 1\n Sc Sc7 1 0.291664 0.708336 0.010416 1\n Sc Sc8 1 0.041664 0.458336 0.072916 1\n Sc Sc9 1 0.208336 0.791664 0.364584 1\n Sc Sc10 1 0.458336 0.041664 0.302084 1\n Sc Sc11 1 0.958336 0.541664 0.427084 1\n Sc Sc12 1 0.708336 0.291664 0.489584 1\n Sc Sc13 1 0.541664 0.958336 0.447916 1\n Sc Sc14 1 0.791664 0.208336 0.385416 1\n Sc Sc15 1 0.291664 0.708336 0.260416 1\n Sc Sc16 1 0.041664 0.458336 0.322916 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31999524\n_cell_length_b 8.40549803\n_cell_length_c 30.88819036\n_cell_angle_alpha 95.73359677\n_cell_angle_beta 89.99999269\n_cell_angle_gamma 66.73533400\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc16\n_cell_volume 787.189409097\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.208646 0.791354 0.114235 1\n Sc Sc2 1 0.469795 0.030205 0.053033 1\n Sc Sc3 1 0.959078 0.540922 0.177677 1\n Sc Sc4 1 0.709366 0.290634 0.239369 1\n Sc Sc5 1 0.542313 0.957687 0.197865 1\n Sc Sc6 1 0.795412 0.204588 0.134054 1\n Sc Sc7 1 0.301844 0.698156 0.016142 1\n Sc Sc8 1 0.039350 0.460650 0.074461 1\n Sc Sc9 1 0.204588 0.795412 0.365946 1\n Sc Sc10 1 0.457687 0.042313 0.302135 1\n Sc Sc11 1 0.960650 0.539350 0.425539 1\n Sc Sc12 1 0.698156 0.301844 0.483858 1\n Sc Sc13 1 0.530205 0.969795 0.446967 1\n Sc Sc14 1 0.791354 0.208646 0.385765 1\n Sc Sc15 1 0.290634 0.709366 0.260631 1\n Sc Sc16 1 0.040922 0.459078 0.322323 1\n", "surface_energy": 1.3408678406080041, "surface_energy_EV_PER_ANG2": 0.08369039181349677, "tasks": { "OUC": 455, "slab": 608 } }, { "area_fraction": 0.0370352877842938, "initial_structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.74770565\n_cell_length_b 6.13236345\n_cell_length_c 33.62168845\n_cell_angle_alpha 84.94907850\n_cell_angle_beta 90.00000027\n_cell_angle_gamma 89.99999960\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc24\n_cell_volume 1180.46253874\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.333355 0.166667 0.145833 1\n Sc Sc2 1 0.833355 0.000000 0.187500 1\n Sc Sc3 1 0.333355 0.500000 0.062500 1\n Sc Sc4 1 0.333355 0.833333 0.229167 1\n Sc Sc5 1 0.833355 0.333333 0.104167 1\n Sc Sc6 1 0.833355 0.666667 0.020833 1\n Sc Sc7 1 0.166645 0.000000 0.062500 1\n Sc Sc8 1 0.666645 0.833333 0.104167 1\n Sc Sc9 1 0.166645 0.333333 0.229167 1\n Sc Sc10 1 0.166645 0.666667 0.145833 1\n Sc Sc11 1 0.666645 0.166667 0.020833 1\n Sc Sc12 1 0.666645 0.500000 0.187500 1\n Sc Sc13 1 0.333355 0.166667 0.395833 1\n Sc Sc14 1 0.833355 0.000000 0.437500 1\n Sc Sc15 1 0.333355 0.500000 0.312500 1\n Sc Sc16 1 0.333355 0.833333 0.479167 1\n Sc Sc17 1 0.833355 0.333333 0.354167 1\n Sc Sc18 1 0.833355 0.666667 0.270833 1\n Sc Sc19 1 0.166645 0.000000 0.312500 1\n Sc Sc20 1 0.666645 0.833333 0.354167 1\n Sc Sc21 1 0.166645 0.333333 0.479167 1\n Sc Sc22 1 0.166645 0.666667 0.395833 1\n Sc Sc23 1 0.666645 0.166667 0.270833 1\n Sc Sc24 1 0.666645 0.500000 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.74770565\n_cell_length_b 6.13236345\n_cell_length_c 33.62168845\n_cell_angle_alpha 84.94907850\n_cell_angle_beta 90.00000027\n_cell_angle_gamma 89.99999960\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc24\n_cell_volume 1180.46253874\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.332152 0.168756 0.145406 1\n Sc Sc2 1 0.834518 0.998603 0.187411 1\n Sc Sc3 1 0.344165 0.509530 0.063648 1\n Sc Sc4 1 0.333289 0.833437 0.228951 1\n Sc Sc5 1 0.829483 0.335920 0.103565 1\n Sc Sc6 1 0.843454 0.650013 0.025413 1\n Sc Sc7 1 0.155835 0.009530 0.063648 1\n Sc Sc8 1 0.670517 0.835920 0.103565 1\n Sc Sc9 1 0.166711 0.333437 0.228951 1\n Sc Sc10 1 0.167848 0.668756 0.145406 1\n Sc Sc11 1 0.656546 0.150013 0.025413 1\n Sc Sc12 1 0.665482 0.498603 0.187411 1\n Sc Sc13 1 0.329483 0.164080 0.396435 1\n Sc Sc14 1 0.844165 0.990470 0.436352 1\n Sc Sc15 1 0.334518 0.501397 0.312589 1\n Sc Sc16 1 0.343454 0.849987 0.474587 1\n Sc Sc17 1 0.832152 0.331244 0.354594 1\n Sc Sc18 1 0.833289 0.666563 0.271049 1\n Sc Sc19 1 0.165482 0.001397 0.312589 1\n Sc Sc20 1 0.667848 0.831244 0.354594 1\n Sc Sc21 1 0.156546 0.349987 0.474587 1\n Sc Sc22 1 0.170517 0.664080 0.396435 1\n Sc Sc23 1 0.666711 0.166563 0.271049 1\n Sc Sc24 1 0.655835 0.490470 0.436352 1\n", "surface_energy": 1.3373345087099122, "surface_energy_EV_PER_ANG2": 0.08346985857226075, "tasks": { "OUC": 457, "slab": 1291 } } ], "weighted_surface_energy": 1.2490255480677046, "weighted_surface_energy_EV_PER_ANG2": 0.0779580465256404 }, { "e_above_hull": 0, "material_id": "mp-113", "polymorph": 0, "pretty_formula": "Tc", "shape_factor": 5.092282150811408, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.08943627526697968, "surfaces": [ { "area_fraction": 0.09194019924084992, "initial_structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41870300\n_cell_length_b 4.78279100\n_cell_length_c 22.08825700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc16\n_cell_volume 466.80732455\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.250000 0.333350 0.000000 1\n Tc Tc2 1 0.250000 0.833350 0.062500 1\n Tc Tc3 1 0.750000 0.666650 0.000000 1\n Tc Tc4 1 0.750000 0.166650 0.062500 1\n Tc Tc5 1 0.250000 0.333350 0.125000 1\n Tc Tc6 1 0.250000 0.833350 0.187500 1\n Tc Tc7 1 0.750000 0.666650 0.125000 1\n Tc Tc8 1 0.750000 0.166650 0.187500 1\n Tc Tc9 1 0.250000 0.333350 0.250000 1\n Tc Tc10 1 0.250000 0.833350 0.312500 1\n Tc Tc11 1 0.750000 0.666650 0.250000 1\n Tc Tc12 1 0.750000 0.166650 0.312500 1\n Tc Tc13 1 0.250000 0.333350 0.375000 1\n Tc Tc14 1 0.250000 0.833350 0.437500 1\n Tc Tc15 1 0.750000 0.666650 0.375000 1\n Tc Tc16 1 0.750000 0.166650 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41870300\n_cell_length_b 4.78279100\n_cell_length_c 22.08825700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc16\n_cell_volume 466.80732455\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.250000 0.351584 0.006373 1\n Tc Tc2 1 0.250000 0.823885 0.060110 1\n Tc Tc3 1 0.750000 0.648416 0.006373 1\n Tc Tc4 1 0.750000 0.176115 0.060110 1\n Tc Tc5 1 0.250000 0.335123 0.123956 1\n Tc Tc6 1 0.250000 0.834065 0.186437 1\n Tc Tc7 1 0.750000 0.664877 0.123956 1\n Tc Tc8 1 0.750000 0.165935 0.186437 1\n Tc Tc9 1 0.250000 0.334065 0.251063 1\n Tc Tc10 1 0.250000 0.835123 0.313544 1\n Tc Tc11 1 0.750000 0.665935 0.251063 1\n Tc Tc12 1 0.750000 0.164877 0.313544 1\n Tc Tc13 1 0.250000 0.323885 0.377390 1\n Tc Tc14 1 0.250000 0.851584 0.431127 1\n Tc Tc15 1 0.750000 0.676115 0.377390 1\n Tc Tc16 1 0.750000 0.148416 0.431127 1\n", "surface_energy": 2.6862208061916997, "surface_energy_EV_PER_ANG2": 0.16766072312228186, "tasks": { "OUC": 268, "slab": 298 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41964800\n_cell_length_b 7.30827788\n_cell_length_c 22.07940600\n_cell_angle_alpha 79.11596769\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc24\n_cell_volume 700.336299196\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.250000 0.555526 0.027780 1\n Tc Tc2 1 0.250000 0.222192 0.111113 1\n Tc Tc3 1 0.250000 0.888859 0.069446 1\n Tc Tc4 1 0.750000 0.777808 0.013887 1\n Tc Tc5 1 0.750000 0.444474 0.097220 1\n Tc Tc6 1 0.750000 0.111141 0.055554 1\n Tc Tc7 1 0.250000 0.555526 0.152780 1\n Tc Tc8 1 0.250000 0.222192 0.236113 1\n Tc Tc9 1 0.250000 0.888859 0.194446 1\n Tc Tc10 1 0.750000 0.777808 0.138887 1\n Tc Tc11 1 0.750000 0.444474 0.222220 1\n Tc Tc12 1 0.750000 0.111141 0.180554 1\n Tc Tc13 1 0.250000 0.555526 0.277780 1\n Tc Tc14 1 0.250000 0.222192 0.361113 1\n Tc Tc15 1 0.250000 0.888859 0.319446 1\n Tc Tc16 1 0.750000 0.777808 0.263887 1\n Tc Tc17 1 0.750000 0.444474 0.347220 1\n Tc Tc18 1 0.750000 0.111141 0.305554 1\n Tc Tc19 1 0.250000 0.555526 0.402780 1\n Tc Tc20 1 0.250000 0.222192 0.486113 1\n Tc Tc21 1 0.250000 0.888859 0.444446 1\n Tc Tc22 1 0.750000 0.777808 0.388887 1\n Tc Tc23 1 0.750000 0.444474 0.472220 1\n Tc Tc24 1 0.750000 0.111141 0.430554 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41964800\n_cell_length_b 7.30827788\n_cell_length_c 22.07940600\n_cell_angle_alpha 79.11596769\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc24\n_cell_volume 700.336299196\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.250000 0.570567 0.032803 1\n Tc Tc2 1 0.250000 0.217626 0.108372 1\n Tc Tc3 1 0.250000 0.884455 0.071925 1\n Tc Tc4 1 0.750000 0.762514 0.020576 1\n Tc Tc5 1 0.750000 0.450880 0.094479 1\n Tc Tc6 1 0.750000 0.106129 0.060971 1\n Tc Tc7 1 0.250000 0.554671 0.151509 1\n Tc Tc8 1 0.250000 0.220833 0.234867 1\n Tc Tc9 1 0.250000 0.888751 0.194659 1\n Tc Tc10 1 0.750000 0.776137 0.138469 1\n Tc Tc11 1 0.750000 0.445133 0.221568 1\n Tc Tc12 1 0.750000 0.106987 0.180000 1\n Tc Tc13 1 0.250000 0.554867 0.278432 1\n Tc Tc14 1 0.250000 0.223863 0.361531 1\n Tc Tc15 1 0.250000 0.893013 0.320000 1\n Tc Tc16 1 0.750000 0.779167 0.265133 1\n Tc Tc17 1 0.750000 0.445329 0.348491 1\n Tc Tc18 1 0.750000 0.111249 0.305341 1\n Tc Tc19 1 0.250000 0.549120 0.405521 1\n Tc Tc20 1 0.250000 0.237486 0.479424 1\n Tc Tc21 1 0.250000 0.893871 0.439029 1\n Tc Tc22 1 0.750000 0.782374 0.391628 1\n Tc Tc23 1 0.750000 0.429433 0.467197 1\n Tc Tc24 1 0.750000 0.115545 0.428075 1\n", "surface_energy": 2.7160377037875842, "surface_energy_EV_PER_ANG2": 0.1695217475774071, "tasks": { "OUC": 271, "slab": 299 } }, { "area_fraction": 0.09003180875173535, "initial_structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76129645\n_cell_length_b 9.26051045\n_cell_length_c 28.68175039\n_cell_angle_alpha 104.95740420\n_cell_angle_beta 90.00000721\n_cell_angle_gamma 81.42581441\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc24\n_cell_volume 700.083789992\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.312500 0.375000 0.059025 1\n Tc Tc2 1 0.062500 0.875000 0.100691 1\n Tc Tc3 1 0.812500 0.375000 0.142358 1\n Tc Tc4 1 0.562500 0.875000 0.017358 1\n Tc Tc5 1 0.937500 0.125000 0.065975 1\n Tc Tc6 1 0.687500 0.625000 0.107642 1\n Tc Tc7 1 0.437500 0.125000 0.149309 1\n Tc Tc8 1 0.187500 0.625000 0.024309 1\n Tc Tc9 1 0.312500 0.375000 0.225691 1\n Tc Tc10 1 0.062500 0.875000 0.267358 1\n Tc Tc11 1 0.812500 0.375000 0.309025 1\n Tc Tc12 1 0.562500 0.875000 0.184025 1\n Tc Tc13 1 0.937500 0.125000 0.232642 1\n Tc Tc14 1 0.687500 0.625000 0.274309 1\n Tc Tc15 1 0.437500 0.125000 0.315975 1\n Tc Tc16 1 0.187500 0.625000 0.190975 1\n Tc Tc17 1 0.312500 0.375000 0.392358 1\n Tc Tc18 1 0.062500 0.875000 0.434025 1\n Tc Tc19 1 0.812500 0.375000 0.475691 1\n Tc Tc20 1 0.562500 0.875000 0.350691 1\n Tc Tc21 1 0.937500 0.125000 0.399309 1\n Tc Tc22 1 0.687500 0.625000 0.440975 1\n Tc Tc23 1 0.437500 0.125000 0.482642 1\n Tc Tc24 1 0.187500 0.625000 0.357642 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76129645\n_cell_length_b 9.26051045\n_cell_length_c 28.68175039\n_cell_angle_alpha 104.95740420\n_cell_angle_beta 90.00000721\n_cell_angle_gamma 81.42581441\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc24\n_cell_volume 700.083789992\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.311952 0.376096 0.059439 1\n Tc Tc2 1 0.065799 0.868402 0.100134 1\n Tc Tc3 1 0.812225 0.375549 0.141296 1\n Tc Tc4 1 0.562029 0.875942 0.022537 1\n Tc Tc5 1 0.937593 0.124814 0.065818 1\n Tc Tc6 1 0.686281 0.627438 0.108717 1\n Tc Tc7 1 0.435618 0.128763 0.147939 1\n Tc Tc8 1 0.184072 0.631855 0.028691 1\n Tc Tc9 1 0.313798 0.372404 0.224686 1\n Tc Tc10 1 0.063246 0.873507 0.267609 1\n Tc Tc11 1 0.812907 0.374187 0.308356 1\n Tc Tc12 1 0.561813 0.876373 0.185103 1\n Tc Tc13 1 0.936754 0.126493 0.232391 1\n Tc Tc14 1 0.686202 0.627596 0.275314 1\n Tc Tc15 1 0.438187 0.123627 0.314897 1\n Tc Tc16 1 0.187093 0.625813 0.191644 1\n Tc Tc17 1 0.313719 0.372562 0.391283 1\n Tc Tc18 1 0.062407 0.875186 0.434182 1\n Tc Tc19 1 0.815928 0.368145 0.471309 1\n Tc Tc20 1 0.564382 0.871237 0.352061 1\n Tc Tc21 1 0.934201 0.131598 0.399866 1\n Tc Tc22 1 0.688048 0.623904 0.440561 1\n Tc Tc23 1 0.437971 0.124058 0.477463 1\n Tc Tc24 1 0.187775 0.624451 0.358704 1\n", "surface_energy": 2.748873926111255, "surface_energy_EV_PER_ANG2": 0.1715712234681086, "tasks": { "OUC": 282, "slab": 1538 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78035500\n_cell_length_b 9.26049027\n_cell_length_c 22.09069800\n_cell_angle_alpha 98.57432898\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.04235618\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc32\n_cell_volume 933.467716125\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.729148 0.875000 0.117188 1\n Tc Tc2 1 0.979148 0.375000 0.085938 1\n Tc Tc3 1 0.479148 0.375000 0.023438 1\n Tc Tc4 1 0.229148 0.875000 0.054688 1\n Tc Tc5 1 0.520852 0.625000 0.101562 1\n Tc Tc6 1 0.770852 0.125000 0.070312 1\n Tc Tc7 1 0.270852 0.125000 0.007813 1\n Tc Tc8 1 0.020852 0.625000 0.039062 1\n Tc Tc9 1 0.729148 0.875000 0.242188 1\n Tc Tc10 1 0.979148 0.375000 0.210938 1\n Tc Tc11 1 0.479148 0.375000 0.148438 1\n Tc Tc12 1 0.229148 0.875000 0.179688 1\n Tc Tc13 1 0.520852 0.625000 0.226562 1\n Tc Tc14 1 0.770852 0.125000 0.195312 1\n Tc Tc15 1 0.270852 0.125000 0.132812 1\n Tc Tc16 1 0.020852 0.625000 0.164062 1\n Tc Tc17 1 0.729148 0.875000 0.367188 1\n Tc Tc18 1 0.979148 0.375000 0.335938 1\n Tc Tc19 1 0.479148 0.375000 0.273438 1\n Tc Tc20 1 0.229148 0.875000 0.304688 1\n Tc Tc21 1 0.520852 0.625000 0.351562 1\n Tc Tc22 1 0.770852 0.125000 0.320312 1\n Tc Tc23 1 0.270852 0.125000 0.257812 1\n Tc Tc24 1 0.020852 0.625000 0.289062 1\n Tc Tc25 1 0.729148 0.875000 0.492188 1\n Tc Tc26 1 0.979148 0.375000 0.460938 1\n Tc Tc27 1 0.479148 0.375000 0.398438 1\n Tc Tc28 1 0.229148 0.875000 0.429688 1\n Tc Tc29 1 0.520852 0.625000 0.476562 1\n Tc Tc30 1 0.770852 0.125000 0.445312 1\n Tc Tc31 1 0.270852 0.125000 0.382812 1\n Tc Tc32 1 0.020852 0.625000 0.414062 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78035500\n_cell_length_b 9.26049027\n_cell_length_c 22.09069800\n_cell_angle_alpha 98.57432898\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.04235618\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc32\n_cell_volume 933.467716125\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.735688 0.875251 0.112498 1\n Tc Tc2 1 0.992262 0.371100 0.083144 1\n Tc Tc3 1 0.455372 0.375815 0.030133 1\n Tc Tc4 1 0.222899 0.879537 0.059495 1\n Tc Tc5 1 0.512776 0.622617 0.097320 1\n Tc Tc6 1 0.754205 0.132128 0.070516 1\n Tc Tc7 1 0.295066 0.116820 0.019289 1\n Tc Tc8 1 0.036638 0.625491 0.044539 1\n Tc Tc9 1 0.729787 0.873694 0.238941 1\n Tc Tc10 1 0.978714 0.375735 0.210896 1\n Tc Tc11 1 0.477738 0.375394 0.148656 1\n Tc Tc12 1 0.230521 0.875095 0.178604 1\n Tc Tc13 1 0.517772 0.627882 0.224625 1\n Tc Tc14 1 0.769620 0.127658 0.195371 1\n Tc Tc15 1 0.268390 0.132056 0.136289 1\n Tc Tc16 1 0.019558 0.628031 0.162259 1\n Tc Tc17 1 0.731610 0.867944 0.363711 1\n Tc Tc18 1 0.980442 0.371969 0.337741 1\n Tc Tc19 1 0.482228 0.372118 0.275375 1\n Tc Tc20 1 0.230380 0.872342 0.304629 1\n Tc Tc21 1 0.522262 0.624606 0.351344 1\n Tc Tc22 1 0.769479 0.124905 0.321396 1\n Tc Tc23 1 0.270213 0.126306 0.261059 1\n Tc Tc24 1 0.021286 0.624265 0.289104 1\n Tc Tc25 1 0.704934 0.883180 0.480712 1\n Tc Tc26 1 0.963362 0.374509 0.455461 1\n Tc Tc27 1 0.487224 0.377383 0.402680 1\n Tc Tc28 1 0.245795 0.867872 0.429484 1\n Tc Tc29 1 0.544628 0.624185 0.469867 1\n Tc Tc30 1 0.777101 0.120463 0.440505 1\n Tc Tc31 1 0.264312 0.124749 0.387502 1\n Tc Tc32 1 0.007738 0.628900 0.416856 1\n", "surface_energy": 2.8222388253238573, "surface_energy_EV_PER_ANG2": 0.17615030052142677, "tasks": { "OUC": 267, "slab": 310 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.21263556\n_cell_length_b 6.51210002\n_cell_length_c 21.29787819\n_cell_angle_alpha 93.34431011\n_cell_angle_beta 91.69694555\n_cell_angle_gamma 103.78921199\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc24\n_cell_volume 700.222345896\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.302108 0.638886 0.086807 1\n Tc Tc2 1 0.052108 0.305553 0.003474 1\n Tc Tc3 1 0.677108 0.972219 0.045141 1\n Tc Tc4 1 0.197892 0.027781 0.079859 1\n Tc Tc5 1 0.822892 0.694447 0.121526 1\n Tc Tc6 1 0.572892 0.361114 0.038193 1\n Tc Tc7 1 0.177108 0.638886 0.211807 1\n Tc Tc8 1 0.927108 0.305553 0.128474 1\n Tc Tc9 1 0.552108 0.972219 0.170141 1\n Tc Tc10 1 0.072892 0.027781 0.204859 1\n Tc Tc11 1 0.697892 0.694447 0.246526 1\n Tc Tc12 1 0.447892 0.361114 0.163193 1\n Tc Tc13 1 0.052108 0.638886 0.336807 1\n Tc Tc14 1 0.802108 0.305553 0.253474 1\n Tc Tc15 1 0.427108 0.972219 0.295141 1\n Tc Tc16 1 0.947892 0.027781 0.329859 1\n Tc Tc17 1 0.572892 0.694447 0.371526 1\n Tc Tc18 1 0.322892 0.361114 0.288193 1\n Tc Tc19 1 0.927108 0.638886 0.461807 1\n Tc Tc20 1 0.677108 0.305553 0.378474 1\n Tc Tc21 1 0.302108 0.972219 0.420141 1\n Tc Tc22 1 0.822892 0.027781 0.454859 1\n Tc Tc23 1 0.447892 0.694447 0.496526 1\n Tc Tc24 1 0.197892 0.361114 0.413193 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.21263556\n_cell_length_b 6.51210002\n_cell_length_c 21.29787819\n_cell_angle_alpha 93.34431011\n_cell_angle_beta 91.69694555\n_cell_angle_gamma 103.78921199\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc24\n_cell_volume 700.222345896\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.287268 0.630885 0.083457 1\n Tc Tc2 1 0.081374 0.327433 0.013432 1\n Tc Tc3 1 0.668965 0.975310 0.051009 1\n Tc Tc4 1 0.198857 0.037425 0.080621 1\n Tc Tc5 1 0.828923 0.701098 0.117860 1\n Tc Tc6 1 0.598280 0.347190 0.042907 1\n Tc Tc7 1 0.176106 0.637262 0.211337 1\n Tc Tc8 1 0.928577 0.302648 0.130546 1\n Tc Tc9 1 0.557484 0.974328 0.170598 1\n Tc Tc10 1 0.078437 0.025510 0.203917 1\n Tc Tc11 1 0.698709 0.698660 0.245529 1\n Tc Tc12 1 0.452464 0.363923 0.161906 1\n Tc Tc13 1 0.047536 0.636077 0.338094 1\n Tc Tc14 1 0.801291 0.301340 0.254471 1\n Tc Tc15 1 0.421563 0.974490 0.296083 1\n Tc Tc16 1 0.942516 0.025672 0.329402 1\n Tc Tc17 1 0.571423 0.697352 0.369454 1\n Tc Tc18 1 0.323894 0.362738 0.288663 1\n Tc Tc19 1 0.901720 0.652810 0.457093 1\n Tc Tc20 1 0.671077 0.298902 0.382140 1\n Tc Tc21 1 0.301143 0.962575 0.419379 1\n Tc Tc22 1 0.831035 0.024690 0.448991 1\n Tc Tc23 1 0.418626 0.672567 0.486568 1\n Tc Tc24 1 0.212732 0.369115 0.416543 1\n", "surface_energy": 2.8489932227908836, "surface_energy_EV_PER_ANG2": 0.17782017874427547, "tasks": { "OUC": 273, "slab": 301 } }, { "area_fraction": 0.21432066784088089, "initial_structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76071670\n_cell_length_b 2.76071670\n_cell_length_c 26.52804000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001684\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc6\n_cell_volume 175.097283062\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.333333 0.666667 0.125000 1\n Tc Tc2 1 0.666667 0.333333 0.041667 1\n Tc Tc3 1 0.333333 0.666667 0.291667 1\n Tc Tc4 1 0.666667 0.333333 0.208333 1\n Tc Tc5 1 0.333333 0.666667 0.458333 1\n Tc Tc6 1 0.666667 0.333333 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76071670\n_cell_length_b 2.76071670\n_cell_length_c 26.52804000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001684\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc6\n_cell_volume 175.097283062\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.333333 0.666667 0.121867 1\n Tc Tc2 1 0.666667 0.333333 0.044366 1\n Tc Tc3 1 0.333333 0.666667 0.289951 1\n Tc Tc4 1 0.666667 0.333333 0.210049 1\n Tc Tc5 1 0.333333 0.666667 0.455634 1\n Tc Tc6 1 0.666667 0.333333 0.378133 1\n", "surface_energy": 2.233802322961842, "surface_energy_EV_PER_ANG2": 0.13942298113273122, "tasks": { "OUC": 275, "slab": 293 } }, { "area_fraction": 0.18113706791433568, "initial_structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75905053\n_cell_length_b 7.07357590\n_cell_length_c 26.05321320\n_cell_angle_alpha 94.17275100\n_cell_angle_beta 90.00000600\n_cell_angle_gamma 67.04237265\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc16\n_cell_volume 466.725989134\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.958311 0.041689 0.177078 1\n Tc Tc2 1 0.208311 0.291689 0.114578 1\n Tc Tc3 1 0.708311 0.791689 0.239578 1\n Tc Tc4 1 0.458311 0.541689 0.052078 1\n Tc Tc5 1 0.791689 0.708311 0.135422 1\n Tc Tc6 1 0.041689 0.958311 0.072922 1\n Tc Tc7 1 0.541689 0.458311 0.197922 1\n Tc Tc8 1 0.291689 0.208311 0.010422 1\n Tc Tc9 1 0.958311 0.041689 0.427078 1\n Tc Tc10 1 0.208311 0.291689 0.364578 1\n Tc Tc11 1 0.708311 0.791689 0.489578 1\n Tc Tc12 1 0.458311 0.541689 0.302078 1\n Tc Tc13 1 0.791689 0.708311 0.385422 1\n Tc Tc14 1 0.041689 0.958311 0.322922 1\n Tc Tc15 1 0.541689 0.458311 0.447922 1\n Tc Tc16 1 0.291689 0.208311 0.260422 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75905053\n_cell_length_b 7.07357590\n_cell_length_c 26.05321320\n_cell_angle_alpha 94.17275100\n_cell_angle_beta 90.00000600\n_cell_angle_gamma 67.04237265\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc16\n_cell_volume 466.725989134\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.960639 0.039361 0.174245 1\n Tc Tc2 1 0.212987 0.287013 0.113614 1\n Tc Tc3 1 0.708184 0.791816 0.239193 1\n Tc Tc4 1 0.448144 0.551856 0.055317 1\n Tc Tc5 1 0.790185 0.709815 0.137676 1\n Tc Tc6 1 0.041169 0.958831 0.069895 1\n Tc Tc7 1 0.539661 0.460339 0.199060 1\n Tc Tc8 1 0.267224 0.232776 0.018392 1\n Tc Tc9 1 0.958831 0.041169 0.430105 1\n Tc Tc10 1 0.209815 0.290185 0.362324 1\n Tc Tc11 1 0.732776 0.767224 0.481608 1\n Tc Tc12 1 0.460339 0.539661 0.300940 1\n Tc Tc13 1 0.787013 0.712987 0.386386 1\n Tc Tc14 1 0.039361 0.960639 0.325755 1\n Tc Tc15 1 0.551856 0.448144 0.444683 1\n Tc Tc16 1 0.291816 0.208184 0.260807 1\n", "surface_energy": 2.8325884580821405, "surface_energy_EV_PER_ANG2": 0.17679627381904406, "tasks": { "OUC": 279, "slab": 296 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75897437\n_cell_length_b 5.21396404\n_cell_length_c 28.70870652\n_cell_angle_alpha 117.31249374\n_cell_angle_beta 90.00001306\n_cell_angle_gamma 74.65826837\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc12\n_cell_volume 350.29460947\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.125000 0.750000 0.090282 1\n Tc Tc2 1 0.625000 0.750000 0.006948 1\n Tc Tc3 1 0.875000 0.250000 0.076385 1\n Tc Tc4 1 0.375000 0.250000 0.159718 1\n Tc Tc5 1 0.125000 0.750000 0.256948 1\n Tc Tc6 1 0.625000 0.750000 0.173615 1\n Tc Tc7 1 0.875000 0.250000 0.243052 1\n Tc Tc8 1 0.375000 0.250000 0.326385 1\n Tc Tc9 1 0.125000 0.750000 0.423615 1\n Tc Tc10 1 0.625000 0.750000 0.340282 1\n Tc Tc11 1 0.875000 0.250000 0.409718 1\n Tc Tc12 1 0.375000 0.250000 0.493052 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75897437\n_cell_length_b 5.21396404\n_cell_length_c 28.70870652\n_cell_angle_alpha 117.31249374\n_cell_angle_beta 90.00001306\n_cell_angle_gamma 74.65826837\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc12\n_cell_volume 350.29460947\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.130563 0.738874 0.088111 1\n Tc Tc2 1 0.607038 0.785924 0.016862 1\n Tc Tc3 1 0.873203 0.253593 0.077714 1\n Tc Tc4 1 0.378906 0.242187 0.157853 1\n Tc Tc5 1 0.124742 0.750515 0.256258 1\n Tc Tc6 1 0.617054 0.765892 0.175933 1\n Tc Tc7 1 0.875258 0.249485 0.243742 1\n Tc Tc8 1 0.382946 0.234108 0.324067 1\n Tc Tc9 1 0.126797 0.746407 0.422286 1\n Tc Tc10 1 0.621094 0.757813 0.342147 1\n Tc Tc11 1 0.869437 0.261126 0.411889 1\n Tc Tc12 1 0.392962 0.214076 0.483138 1\n", "surface_energy": 3.2803665707564753, "surface_energy_EV_PER_ANG2": 0.20474438664590597, "tasks": { "OUC": 272, "slab": 297 } }, { "area_fraction": 0.2755208091178483, "initial_structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76071670\n_cell_length_b 4.42134000\n_cell_length_c 27.60716000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000842\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc10\n_cell_volume 291.828805104\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.333334 0.750000 0.033333 1\n Tc Tc2 1 0.666666 0.250000 0.066667 1\n Tc Tc3 1 0.333334 0.750000 0.133333 1\n Tc Tc4 1 0.666666 0.250000 0.166667 1\n Tc Tc5 1 0.333334 0.750000 0.233333 1\n Tc Tc6 1 0.666666 0.250000 0.266667 1\n Tc Tc7 1 0.333334 0.750000 0.333333 1\n Tc Tc8 1 0.666666 0.250000 0.366667 1\n Tc Tc9 1 0.333334 0.750000 0.433333 1\n Tc Tc10 1 0.666666 0.250000 0.466667 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76071670\n_cell_length_b 4.42134000\n_cell_length_c 27.60716000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000842\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc10\n_cell_volume 291.828805104\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.309590 0.750000 0.038082 1\n Tc Tc2 1 0.660175 0.250000 0.067965 1\n Tc Tc3 1 0.336207 0.750000 0.132758 1\n Tc Tc4 1 0.670277 0.250000 0.165945 1\n Tc Tc5 1 0.331768 0.750000 0.233646 1\n Tc Tc6 1 0.668232 0.250000 0.266354 1\n Tc Tc7 1 0.329723 0.750000 0.334055 1\n Tc Tc8 1 0.663793 0.250000 0.367242 1\n Tc Tc9 1 0.339825 0.750000 0.432035 1\n Tc Tc10 1 0.690410 0.250000 0.461918 1\n", "surface_energy": 2.530144281200756, "surface_energy_EV_PER_ANG2": 0.15791919220193537, "tasks": { "OUC": 274, "slab": 1270 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.30376906\n_cell_length_b 5.21159063\n_cell_length_c 26.80108794\n_cell_angle_alpha 87.27319827\n_cell_angle_beta 89.99880568\n_cell_angle_gamma 66.39575358\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc32\n_cell_volume 933.549209243\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.645839 0.989581 0.369790 1\n Tc Tc2 1 0.645839 0.489581 0.119790 1\n Tc Tc3 1 0.270839 0.052081 0.401040 1\n Tc Tc4 1 0.270839 0.552081 0.151040 1\n Tc Tc5 1 0.020839 0.927081 0.338540 1\n Tc Tc6 1 0.020839 0.427081 0.088540 1\n Tc Tc7 1 0.895839 0.114581 0.432290 1\n Tc Tc8 1 0.895839 0.614581 0.182290 1\n Tc Tc9 1 0.520839 0.177081 0.463540 1\n Tc Tc10 1 0.520839 0.677081 0.213540 1\n Tc Tc11 1 0.145839 0.239581 0.494790 1\n Tc Tc12 1 0.145839 0.739581 0.244790 1\n Tc Tc13 1 0.770839 0.802081 0.276040 1\n Tc Tc14 1 0.770839 0.302081 0.026040 1\n Tc Tc15 1 0.395839 0.864581 0.307290 1\n Tc Tc16 1 0.395839 0.364581 0.057290 1\n Tc Tc17 1 0.729161 0.447919 0.348960 1\n Tc Tc18 1 0.729161 0.947919 0.098960 1\n Tc Tc19 1 0.354161 0.510419 0.380210 1\n Tc Tc20 1 0.354161 0.010419 0.130210 1\n Tc Tc21 1 0.104161 0.385419 0.317710 1\n Tc Tc22 1 0.104161 0.885419 0.067710 1\n Tc Tc23 1 0.979161 0.572919 0.411460 1\n Tc Tc24 1 0.979161 0.072919 0.161460 1\n Tc Tc25 1 0.604161 0.635419 0.442710 1\n Tc Tc26 1 0.604161 0.135419 0.192710 1\n Tc Tc27 1 0.229161 0.697919 0.473960 1\n Tc Tc28 1 0.229161 0.197919 0.223960 1\n Tc Tc29 1 0.854161 0.260419 0.255210 1\n Tc Tc30 1 0.854161 0.760419 0.005210 1\n Tc Tc31 1 0.479161 0.322919 0.286460 1\n Tc Tc32 1 0.479161 0.822919 0.036460 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.30376906\n_cell_length_b 5.21159063\n_cell_length_c 26.80108794\n_cell_angle_alpha 87.27319827\n_cell_angle_beta 89.99880568\n_cell_angle_gamma 66.39575358\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc32\n_cell_volume 933.549209243\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.645782 0.987848 0.369454 1\n Tc Tc2 1 0.642696 0.495707 0.118449 1\n Tc Tc3 1 0.266291 0.054769 0.399083 1\n Tc Tc4 1 0.267956 0.558736 0.148837 1\n Tc Tc5 1 0.017128 0.935642 0.338525 1\n Tc Tc6 1 0.012039 0.438878 0.085633 1\n Tc Tc7 1 0.887783 0.119985 0.432851 1\n Tc Tc8 1 0.897280 0.611420 0.182344 1\n Tc Tc9 1 0.512198 0.184909 0.459600 1\n Tc Tc10 1 0.519075 0.675744 0.212679 1\n Tc Tc11 1 0.180529 0.229860 0.489215 1\n Tc Tc12 1 0.143328 0.742426 0.244120 1\n Tc Tc13 1 0.767352 0.806542 0.275716 1\n Tc Tc14 1 0.777153 0.279857 0.030530 1\n Tc Tc15 1 0.394301 0.872352 0.305918 1\n Tc Tc16 1 0.403280 0.352288 0.058193 1\n Tc Tc17 1 0.732043 0.441264 0.351163 1\n Tc Tc18 1 0.733709 0.945231 0.100917 1\n Tc Tc19 1 0.357304 0.504293 0.381551 1\n Tc Tc20 1 0.354218 0.012152 0.130546 1\n Tc Tc21 1 0.102720 0.388580 0.317656 1\n Tc Tc22 1 0.112217 0.880015 0.067149 1\n Tc Tc23 1 0.987961 0.561122 0.414367 1\n Tc Tc24 1 0.982872 0.064358 0.161475 1\n Tc Tc25 1 0.596720 0.647712 0.441807 1\n Tc Tc26 1 0.605699 0.127648 0.194082 1\n Tc Tc27 1 0.222847 0.720143 0.469470 1\n Tc Tc28 1 0.232648 0.193458 0.224284 1\n Tc Tc29 1 0.856672 0.257574 0.255880 1\n Tc Tc30 1 0.819471 0.770140 0.010785 1\n Tc Tc31 1 0.480925 0.324256 0.287321 1\n Tc Tc32 1 0.487802 0.815091 0.040400 1\n", "surface_energy": 2.950541321614571, "surface_energy_EV_PER_ANG2": 0.18415831284003875, "tasks": { "OUC": 269, "slab": 1282 } }, { "area_fraction": 0.06705238923024924, "initial_structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78170100\n_cell_length_b 5.21246622\n_cell_length_c 22.08573600\n_cell_angle_alpha 105.35617418\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.69807412\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc16\n_cell_volume 466.92615965\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.791667 0.750000 0.109375 1\n Tc Tc2 1 0.291667 0.750000 0.046875 1\n Tc Tc3 1 0.708333 0.250000 0.078125 1\n Tc Tc4 1 0.208333 0.250000 0.015625 1\n Tc Tc5 1 0.791667 0.750000 0.234375 1\n Tc Tc6 1 0.291667 0.750000 0.171875 1\n Tc Tc7 1 0.708333 0.250000 0.203125 1\n Tc Tc8 1 0.208333 0.250000 0.140625 1\n Tc Tc9 1 0.791667 0.750000 0.359375 1\n Tc Tc10 1 0.291667 0.750000 0.296875 1\n Tc Tc11 1 0.708333 0.250000 0.328125 1\n Tc Tc12 1 0.208333 0.250000 0.265625 1\n Tc Tc13 1 0.791667 0.750000 0.484375 1\n Tc Tc14 1 0.291667 0.750000 0.421875 1\n Tc Tc15 1 0.708333 0.250000 0.453125 1\n Tc Tc16 1 0.208333 0.250000 0.390625 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78170100\n_cell_length_b 5.21246622\n_cell_length_c 22.08573600\n_cell_angle_alpha 105.35617418\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.69807412\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc16\n_cell_volume 466.92615965\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.808304 0.731653 0.104437 1\n Tc Tc2 1 0.271686 0.780130 0.052565 1\n Tc Tc3 1 0.694249 0.251272 0.076866 1\n Tc Tc4 1 0.243076 0.252480 0.024659 1\n Tc Tc5 1 0.790493 0.751419 0.232524 1\n Tc Tc6 1 0.292678 0.752865 0.170844 1\n Tc Tc7 1 0.700331 0.258674 0.202762 1\n Tc Tc8 1 0.205301 0.259754 0.143551 1\n Tc Tc9 1 0.794699 0.740246 0.356449 1\n Tc Tc10 1 0.299669 0.741326 0.297238 1\n Tc Tc11 1 0.707322 0.247135 0.329156 1\n Tc Tc12 1 0.209507 0.248581 0.267476 1\n Tc Tc13 1 0.756924 0.747521 0.475341 1\n Tc Tc14 1 0.305751 0.748728 0.423134 1\n Tc Tc15 1 0.728314 0.219870 0.447435 1\n Tc Tc16 1 0.191696 0.268347 0.395563 1\n", "surface_energy": 2.8434894802902075, "surface_energy_EV_PER_ANG2": 0.17747666214079477, "tasks": { "OUC": 266, "slab": 304 } }, { "area_fraction": 0.07999705790410055, "initial_structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77797685\n_cell_length_b 5.21214274\n_cell_length_c 28.30827459\n_cell_angle_alpha 83.32675406\n_cell_angle_beta 89.99999913\n_cell_angle_gamma 90.00000606\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc24\n_cell_volume 700.198849536\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.333289 0.833333 0.104167 1\n Tc Tc2 1 0.833289 0.666667 0.145833 1\n Tc Tc3 1 0.333289 0.166667 0.020833 1\n Tc Tc4 1 0.333289 0.500000 0.187500 1\n Tc Tc5 1 0.833289 0.000000 0.062500 1\n Tc Tc6 1 0.833289 0.333333 0.229167 1\n Tc Tc7 1 0.166711 0.333333 0.104167 1\n Tc Tc8 1 0.666711 0.166667 0.145833 1\n Tc Tc9 1 0.166711 0.666667 0.020833 1\n Tc Tc10 1 0.166711 0.000000 0.187500 1\n Tc Tc11 1 0.666711 0.500000 0.062500 1\n Tc Tc12 1 0.666711 0.833333 0.229167 1\n Tc Tc13 1 0.333289 0.833333 0.354167 1\n Tc Tc14 1 0.833289 0.666667 0.395833 1\n Tc Tc15 1 0.333289 0.166667 0.270833 1\n Tc Tc16 1 0.333289 0.500000 0.437500 1\n Tc Tc17 1 0.833289 0.000000 0.312500 1\n Tc Tc18 1 0.833289 0.333333 0.479167 1\n Tc Tc19 1 0.166711 0.333333 0.354167 1\n Tc Tc20 1 0.666711 0.166667 0.395833 1\n Tc Tc21 1 0.166711 0.666667 0.270833 1\n Tc Tc22 1 0.166711 0.000000 0.437500 1\n Tc Tc23 1 0.666711 0.500000 0.312500 1\n Tc Tc24 1 0.666711 0.833333 0.479167 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77797685\n_cell_length_b 5.21214274\n_cell_length_c 28.30827459\n_cell_angle_alpha 83.32675406\n_cell_angle_beta 89.99999913\n_cell_angle_gamma 90.00000606\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc24\n_cell_volume 700.198849536\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.327851 0.829378 0.104247 1\n Tc Tc2 1 0.830047 0.668224 0.145079 1\n Tc Tc3 1 0.345477 0.178165 0.026945 1\n Tc Tc4 1 0.331769 0.505543 0.188312 1\n Tc Tc5 1 0.818419 0.007585 0.061437 1\n Tc Tc6 1 0.831540 0.329745 0.228524 1\n Tc Tc7 1 0.172149 0.329378 0.104247 1\n Tc Tc8 1 0.669953 0.168224 0.145079 1\n Tc Tc9 1 0.154523 0.678165 0.026945 1\n Tc Tc10 1 0.168231 0.005543 0.188312 1\n Tc Tc11 1 0.681581 0.507585 0.061437 1\n Tc Tc12 1 0.668460 0.829745 0.228524 1\n Tc Tc13 1 0.330047 0.831776 0.354921 1\n Tc Tc14 1 0.827851 0.670622 0.395753 1\n Tc Tc15 1 0.331540 0.170255 0.271476 1\n Tc Tc16 1 0.318419 0.492415 0.438563 1\n Tc Tc17 1 0.831769 0.994457 0.311688 1\n Tc Tc18 1 0.845477 0.321835 0.473055 1\n Tc Tc19 1 0.169953 0.331776 0.354921 1\n Tc Tc20 1 0.672149 0.170622 0.395753 1\n Tc Tc21 1 0.168460 0.670255 0.271476 1\n Tc Tc22 1 0.181581 0.992415 0.438563 1\n Tc Tc23 1 0.668231 0.494457 0.311688 1\n Tc Tc24 1 0.654523 0.821835 0.473055 1\n", "surface_energy": 2.913931610336946, "surface_energy_EV_PER_ANG2": 0.18187331428297432, "tasks": { "OUC": 277, "slab": 295 } } ], "weighted_surface_energy": 2.607170660017724, "weighted_surface_energy_EV_PER_ANG2": 0.16272680084757477 }, { "e_above_hull": 0, "material_id": "mp-87", "polymorph": 0, "pretty_formula": "Be", "shape_factor": 5.135327718140302, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.0321069125968646, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56808600\n_cell_length_b 3.92731700\n_cell_length_c 22.61669400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be20\n_cell_volume 316.927841701\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.250000 0.333506 0.000000 1\n Be Be2 1 0.250000 0.833506 0.050000 1\n Be Be3 1 0.750000 0.666494 0.000000 1\n Be Be4 1 0.750000 0.166494 0.050000 1\n Be Be5 1 0.250000 0.333506 0.100000 1\n Be Be6 1 0.250000 0.833506 0.150000 1\n Be Be7 1 0.750000 0.666494 0.100000 1\n Be Be8 1 0.750000 0.166494 0.150000 1\n Be Be9 1 0.250000 0.333506 0.200000 1\n Be Be10 1 0.250000 0.833506 0.250000 1\n Be Be11 1 0.750000 0.666494 0.200000 1\n Be Be12 1 0.750000 0.166494 0.250000 1\n Be Be13 1 0.250000 0.333506 0.300000 1\n Be Be14 1 0.250000 0.833506 0.350000 1\n Be Be15 1 0.750000 0.666494 0.300000 1\n Be Be16 1 0.750000 0.166494 0.350000 1\n Be Be17 1 0.250000 0.333506 0.400000 1\n Be Be18 1 0.250000 0.833506 0.450000 1\n Be Be19 1 0.750000 0.666494 0.400000 1\n Be Be20 1 0.750000 0.166494 0.450000 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56808600\n_cell_length_b 3.92731700\n_cell_length_c 22.61669400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be20\n_cell_volume 316.927841701\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.250000 0.336484 0.002957 1\n Be Be2 1 0.250000 0.838624 0.047662 1\n Be Be3 1 0.750000 0.663516 0.002957 1\n Be Be4 1 0.750000 0.161376 0.047662 1\n Be Be5 1 0.250000 0.333272 0.098891 1\n Be Be6 1 0.250000 0.832363 0.149870 1\n Be Be7 1 0.750000 0.666728 0.098891 1\n Be Be8 1 0.750000 0.167637 0.149870 1\n Be Be9 1 0.250000 0.333778 0.200015 1\n Be Be10 1 0.250000 0.833778 0.249985 1\n Be Be11 1 0.750000 0.666222 0.200015 1\n Be Be12 1 0.750000 0.166222 0.249985 1\n Be Be13 1 0.250000 0.332363 0.300130 1\n Be Be14 1 0.250000 0.833272 0.351109 1\n Be Be15 1 0.750000 0.667637 0.300130 1\n Be Be16 1 0.750000 0.166728 0.351109 1\n Be Be17 1 0.250000 0.338624 0.402338 1\n Be Be18 1 0.250000 0.836484 0.447043 1\n Be Be19 1 0.750000 0.661376 0.402338 1\n Be Be20 1 0.750000 0.163516 0.447043 1\n", "surface_energy": 2.143368060063958, "surface_energy_EV_PER_ANG2": 0.13377851814683633, "tasks": { "OUC": 425, "slab": 561 } }, { "area_fraction": 0.02749944553565279, "initial_structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56819500\n_cell_length_b 5.99958825\n_cell_length_c 22.61092300\n_cell_angle_alpha 79.13840120\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be30\n_cell_volume 475.376267445\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.250000 0.555707 0.022215 1\n Be Be2 1 0.250000 0.222373 0.088881 1\n Be Be3 1 0.250000 0.889040 0.055548 1\n Be Be4 1 0.750000 0.777627 0.011119 1\n Be Be5 1 0.750000 0.444293 0.077785 1\n Be Be6 1 0.750000 0.110960 0.044452 1\n Be Be7 1 0.250000 0.555707 0.122215 1\n Be Be8 1 0.250000 0.222373 0.188881 1\n Be Be9 1 0.250000 0.889040 0.155548 1\n Be Be10 1 0.750000 0.777627 0.111119 1\n Be Be11 1 0.750000 0.444293 0.177785 1\n Be Be12 1 0.750000 0.110960 0.144452 1\n Be Be13 1 0.250000 0.555707 0.222215 1\n Be Be14 1 0.250000 0.222373 0.288881 1\n Be Be15 1 0.250000 0.889040 0.255548 1\n Be Be16 1 0.750000 0.777627 0.211119 1\n Be Be17 1 0.750000 0.444293 0.277785 1\n Be Be18 1 0.750000 0.110960 0.244452 1\n Be Be19 1 0.250000 0.555707 0.322215 1\n Be Be20 1 0.250000 0.222373 0.388881 1\n Be Be21 1 0.250000 0.889040 0.355548 1\n Be Be22 1 0.750000 0.777627 0.311119 1\n Be Be23 1 0.750000 0.444293 0.377785 1\n Be Be24 1 0.750000 0.110960 0.344452 1\n Be Be25 1 0.250000 0.555707 0.422215 1\n Be Be26 1 0.250000 0.222373 0.488881 1\n Be Be27 1 0.250000 0.889040 0.455548 1\n Be Be28 1 0.750000 0.777627 0.411119 1\n Be Be29 1 0.750000 0.444293 0.477785 1\n Be Be30 1 0.750000 0.110960 0.444452 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56819500\n_cell_length_b 5.99958825\n_cell_length_c 22.61092300\n_cell_angle_alpha 79.13840120\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be30\n_cell_volume 475.376267445\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.250000 0.553167 0.027056 1\n Be Be2 1 0.250000 0.221426 0.088359 1\n Be Be3 1 0.250000 0.892809 0.051143 1\n Be Be4 1 0.750000 0.766973 0.016492 1\n Be Be5 1 0.750000 0.434328 0.076393 1\n Be Be6 1 0.750000 0.102426 0.048137 1\n Be Be7 1 0.250000 0.548368 0.122433 1\n Be Be8 1 0.250000 0.220617 0.189584 1\n Be Be9 1 0.250000 0.893443 0.153031 1\n Be Be10 1 0.750000 0.768984 0.111661 1\n Be Be11 1 0.750000 0.439031 0.179098 1\n Be Be12 1 0.750000 0.110978 0.145358 1\n Be Be13 1 0.250000 0.556043 0.221212 1\n Be Be14 1 0.250000 0.223650 0.289629 1\n Be Be15 1 0.250000 0.889679 0.254551 1\n Be Be16 1 0.750000 0.776351 0.210371 1\n Be Be17 1 0.750000 0.443957 0.278788 1\n Be Be18 1 0.750000 0.110321 0.245449 1\n Be Be19 1 0.250000 0.560969 0.320902 1\n Be Be20 1 0.250000 0.231016 0.388339 1\n Be Be21 1 0.250000 0.889022 0.354642 1\n Be Be22 1 0.750000 0.779383 0.310416 1\n Be Be23 1 0.750000 0.451632 0.377567 1\n Be Be24 1 0.750000 0.106557 0.346969 1\n Be Be25 1 0.250000 0.565672 0.423607 1\n Be Be26 1 0.250000 0.233027 0.483508 1\n Be Be27 1 0.250000 0.897574 0.451863 1\n Be Be28 1 0.750000 0.778574 0.411641 1\n Be Be29 1 0.750000 0.446833 0.472944 1\n Be Be30 1 0.750000 0.107191 0.448857 1\n", "surface_energy": 2.0978552151580336, "surface_energy_EV_PER_ANG2": 0.13093782967078446, "tasks": { "OUC": 430, "slab": 562 } }, { "area_fraction": 0.25196632454064355, "initial_structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.26233734\n_cell_length_b 7.49097446\n_cell_length_c 23.54461587\n_cell_angle_alpha 105.18413796\n_cell_angle_beta 90.00001703\n_cell_angle_gamma 81.31487170\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be24\n_cell_volume 380.340319069\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.312500 0.375000 0.059015 1\n Be Be2 1 0.062500 0.875000 0.100681 1\n Be Be3 1 0.812500 0.375000 0.142348 1\n Be Be4 1 0.562500 0.875000 0.017348 1\n Be Be5 1 0.937500 0.125000 0.065985 1\n Be Be6 1 0.687500 0.625000 0.107652 1\n Be Be7 1 0.437500 0.125000 0.149319 1\n Be Be8 1 0.187500 0.625000 0.024319 1\n Be Be9 1 0.312500 0.375000 0.225681 1\n Be Be10 1 0.062500 0.875000 0.267348 1\n Be Be11 1 0.812500 0.375000 0.309015 1\n Be Be12 1 0.562500 0.875000 0.184015 1\n Be Be13 1 0.937500 0.125000 0.232652 1\n Be Be14 1 0.687500 0.625000 0.274319 1\n Be Be15 1 0.437500 0.125000 0.315985 1\n Be Be16 1 0.187500 0.625000 0.190985 1\n Be Be17 1 0.312500 0.375000 0.392348 1\n Be Be18 1 0.062500 0.875000 0.434015 1\n Be Be19 1 0.812500 0.375000 0.475681 1\n Be Be20 1 0.562500 0.875000 0.350681 1\n Be Be21 1 0.937500 0.125000 0.399319 1\n Be Be22 1 0.687500 0.625000 0.440985 1\n Be Be23 1 0.437500 0.125000 0.482652 1\n Be Be24 1 0.187500 0.625000 0.357652 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.26233734\n_cell_length_b 7.49097446\n_cell_length_c 23.54461587\n_cell_angle_alpha 105.18413796\n_cell_angle_beta 90.00001703\n_cell_angle_gamma 81.31487170\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be24\n_cell_volume 380.340319069\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.314247 0.371506 0.059184 1\n Be Be2 1 0.060627 0.878747 0.104513 1\n Be Be3 1 0.814389 0.371222 0.142288 1\n Be Be4 1 0.565547 0.868905 0.022930 1\n Be Be5 1 0.938730 0.122540 0.066459 1\n Be Be6 1 0.688399 0.623201 0.104283 1\n Be Be7 1 0.437169 0.125663 0.150223 1\n Be Be8 1 0.186380 0.627240 0.024723 1\n Be Be9 1 0.311801 0.376397 0.226178 1\n Be Be10 1 0.062758 0.874484 0.267275 1\n Be Be11 1 0.811718 0.376564 0.311127 1\n Be Be12 1 0.562375 0.875251 0.185713 1\n Be Be13 1 0.937242 0.125516 0.232725 1\n Be Be14 1 0.688199 0.623603 0.273822 1\n Be Be15 1 0.437625 0.124749 0.314287 1\n Be Be16 1 0.188282 0.623436 0.188873 1\n Be Be17 1 0.311601 0.376799 0.395717 1\n Be Be18 1 0.061270 0.877460 0.433541 1\n Be Be19 1 0.813620 0.372760 0.475277 1\n Be Be20 1 0.562832 0.874337 0.349777 1\n Be Be21 1 0.939373 0.121253 0.395487 1\n Be Be22 1 0.685753 0.628494 0.440816 1\n Be Be23 1 0.434453 0.131095 0.477070 1\n Be Be24 1 0.185611 0.628778 0.357712 1\n", "surface_energy": 1.909421599608343, "surface_energy_EV_PER_ANG2": 0.11917672791370404, "tasks": { "OUC": 434, "slab": 1273 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92417400\n_cell_length_b 7.49058270\n_cell_length_c 22.62250400\n_cell_angle_alpha 98.68524623\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.81476406\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be40\n_cell_volume 633.850943964\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.729081 0.875000 0.093750 1\n Be Be2 1 0.979081 0.375000 0.068750 1\n Be Be3 1 0.479081 0.375000 0.018750 1\n Be Be4 1 0.229081 0.875000 0.043750 1\n Be Be5 1 0.520919 0.625000 0.081250 1\n Be Be6 1 0.770919 0.125000 0.056250 1\n Be Be7 1 0.270919 0.125000 0.006250 1\n Be Be8 1 0.020919 0.625000 0.031250 1\n Be Be9 1 0.729081 0.875000 0.193750 1\n Be Be10 1 0.979081 0.375000 0.168750 1\n Be Be11 1 0.479081 0.375000 0.118750 1\n Be Be12 1 0.229081 0.875000 0.143750 1\n Be Be13 1 0.520919 0.625000 0.181250 1\n Be Be14 1 0.770919 0.125000 0.156250 1\n Be Be15 1 0.270919 0.125000 0.106250 1\n Be Be16 1 0.020919 0.625000 0.131250 1\n Be Be17 1 0.729081 0.875000 0.293750 1\n Be Be18 1 0.979081 0.375000 0.268750 1\n Be Be19 1 0.479081 0.375000 0.218750 1\n Be Be20 1 0.229081 0.875000 0.243750 1\n Be Be21 1 0.520919 0.625000 0.281250 1\n Be Be22 1 0.770919 0.125000 0.256250 1\n Be Be23 1 0.270919 0.125000 0.206250 1\n Be Be24 1 0.020919 0.625000 0.231250 1\n Be Be25 1 0.729081 0.875000 0.393750 1\n Be Be26 1 0.979081 0.375000 0.368750 1\n Be Be27 1 0.479081 0.375000 0.318750 1\n Be Be28 1 0.229081 0.875000 0.343750 1\n Be Be29 1 0.520919 0.625000 0.381250 1\n Be Be30 1 0.770919 0.125000 0.356250 1\n Be Be31 1 0.270919 0.125000 0.306250 1\n Be Be32 1 0.020919 0.625000 0.331250 1\n Be Be33 1 0.729081 0.875000 0.493750 1\n Be Be34 1 0.979081 0.375000 0.468750 1\n Be Be35 1 0.479081 0.375000 0.418750 1\n Be Be36 1 0.229081 0.875000 0.443750 1\n Be Be37 1 0.520919 0.625000 0.481250 1\n Be Be38 1 0.770919 0.125000 0.456250 1\n Be Be39 1 0.270919 0.125000 0.406250 1\n Be Be40 1 0.020919 0.625000 0.431250 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92417400\n_cell_length_b 7.49058270\n_cell_length_c 22.62250400\n_cell_angle_alpha 98.68524623\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.81476406\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be40\n_cell_volume 633.850943964\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.730854 0.872402 0.091953 1\n Be Be2 1 0.966839 0.381987 0.071805 1\n Be Be3 1 0.497679 0.372542 0.022381 1\n Be Be4 1 0.246872 0.871297 0.043020 1\n Be Be5 1 0.528364 0.625822 0.080404 1\n Be Be6 1 0.770803 0.114897 0.049128 1\n Be Be7 1 0.238845 0.151996 0.009738 1\n Be Be8 1 0.029101 0.621133 0.035590 1\n Be Be9 1 0.731617 0.875166 0.193798 1\n Be Be10 1 0.977950 0.375009 0.169441 1\n Be Be11 1 0.469956 0.378031 0.118733 1\n Be Be12 1 0.233145 0.872133 0.142211 1\n Be Be13 1 0.520481 0.626947 0.182672 1\n Be Be14 1 0.778088 0.120847 0.153526 1\n Be Be15 1 0.276075 0.122305 0.103098 1\n Be Be16 1 0.020230 0.625694 0.133128 1\n Be Be17 1 0.727044 0.876952 0.295012 1\n Be Be18 1 0.978406 0.373176 0.267286 1\n Be Be19 1 0.477337 0.373057 0.217797 1\n Be Be20 1 0.228104 0.875967 0.243928 1\n Be Be21 1 0.522663 0.626943 0.282203 1\n Be Be22 1 0.771896 0.124033 0.256072 1\n Be Be23 1 0.272956 0.123048 0.204988 1\n Be Be24 1 0.021594 0.626824 0.232714 1\n Be Be25 1 0.723925 0.877695 0.396902 1\n Be Be26 1 0.979770 0.374306 0.366872 1\n Be Be27 1 0.479519 0.373053 0.317328 1\n Be Be28 1 0.221912 0.879153 0.346475 1\n Be Be29 1 0.530044 0.621969 0.381267 1\n Be Be30 1 0.766855 0.127867 0.357789 1\n Be Be31 1 0.268383 0.124834 0.306202 1\n Be Be32 1 0.022050 0.624991 0.330559 1\n Be Be33 1 0.761155 0.848004 0.490262 1\n Be Be34 1 0.970899 0.378867 0.464410 1\n Be Be35 1 0.471636 0.374178 0.419596 1\n Be Be36 1 0.229197 0.885103 0.450872 1\n Be Be37 1 0.502321 0.627458 0.477619 1\n Be Be38 1 0.753128 0.128703 0.456980 1\n Be Be39 1 0.269146 0.127598 0.408047 1\n Be Be40 1 0.033161 0.618013 0.428195 1\n", "surface_energy": 2.3473229798670503, "surface_energy_EV_PER_ANG2": 0.14650838356211193, "tasks": { "OUC": 426, "slab": 569 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22656885\n_cell_length_b 5.30663677\n_cell_length_c 21.87022867\n_cell_angle_alpha 92.48542554\n_cell_angle_beta 94.78844503\n_cell_angle_gamma 102.96712571\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be30\n_cell_volume 475.372254475\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.319534 0.638981 0.069449 1\n Be Be2 1 0.052868 0.305648 0.002783 1\n Be Be3 1 0.686201 0.972314 0.036116 1\n Be Be4 1 0.213799 0.027686 0.063884 1\n Be Be5 1 0.847132 0.694352 0.097217 1\n Be Be6 1 0.580466 0.361019 0.030551 1\n Be Be7 1 0.219534 0.638981 0.169449 1\n Be Be8 1 0.952868 0.305648 0.102783 1\n Be Be9 1 0.586201 0.972314 0.136116 1\n Be Be10 1 0.113799 0.027686 0.163884 1\n Be Be11 1 0.747132 0.694352 0.197217 1\n Be Be12 1 0.480466 0.361019 0.130551 1\n Be Be13 1 0.119534 0.638981 0.269449 1\n Be Be14 1 0.852868 0.305648 0.202783 1\n Be Be15 1 0.486201 0.972314 0.236116 1\n Be Be16 1 0.013799 0.027686 0.263884 1\n Be Be17 1 0.647132 0.694352 0.297217 1\n Be Be18 1 0.380466 0.361019 0.230551 1\n Be Be19 1 0.019534 0.638981 0.369449 1\n Be Be20 1 0.752868 0.305648 0.302783 1\n Be Be21 1 0.386201 0.972314 0.336116 1\n Be Be22 1 0.913799 0.027686 0.363884 1\n Be Be23 1 0.547132 0.694352 0.397217 1\n Be Be24 1 0.280466 0.361019 0.330551 1\n Be Be25 1 0.919534 0.638981 0.469449 1\n Be Be26 1 0.652868 0.305648 0.402783 1\n Be Be27 1 0.286201 0.972314 0.436116 1\n Be Be28 1 0.813799 0.027686 0.463884 1\n Be Be29 1 0.447132 0.694352 0.497217 1\n Be Be30 1 0.180466 0.361019 0.430551 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22656885\n_cell_length_b 5.30663677\n_cell_length_c 21.87022867\n_cell_angle_alpha 92.48542554\n_cell_angle_beta 94.78844503\n_cell_angle_gamma 102.96712571\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be30\n_cell_volume 475.372254475\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.335384 0.648918 0.068508 1\n Be Be2 1 0.069239 0.313586 0.013258 1\n Be Be3 1 0.690162 0.991161 0.038788 1\n Be Be4 1 0.215691 0.029128 0.064812 1\n Be Be5 1 0.856689 0.693373 0.094673 1\n Be Be6 1 0.580512 0.367492 0.033408 1\n Be Be7 1 0.223041 0.646259 0.169790 1\n Be Be8 1 0.958734 0.316607 0.106338 1\n Be Be9 1 0.585947 0.976772 0.135865 1\n Be Be10 1 0.110317 0.028117 0.163950 1\n Be Be11 1 0.748094 0.693900 0.196177 1\n Be Be12 1 0.481336 0.363539 0.130007 1\n Be Be13 1 0.121841 0.640019 0.270549 1\n Be Be14 1 0.855113 0.308799 0.204516 1\n Be Be15 1 0.486189 0.972833 0.236053 1\n Be Be16 1 0.013811 0.027167 0.263947 1\n Be Be17 1 0.644887 0.691201 0.295484 1\n Be Be18 1 0.378159 0.359981 0.229451 1\n Be Be19 1 0.018664 0.636461 0.369993 1\n Be Be20 1 0.751906 0.306100 0.303823 1\n Be Be21 1 0.389683 0.971883 0.336050 1\n Be Be22 1 0.914053 0.023228 0.364135 1\n Be Be23 1 0.541266 0.683393 0.393662 1\n Be Be24 1 0.276959 0.353741 0.330210 1\n Be Be25 1 0.919488 0.632508 0.466592 1\n Be Be26 1 0.643311 0.306627 0.405327 1\n Be Be27 1 0.284309 0.970872 0.435188 1\n Be Be28 1 0.809838 0.008839 0.461212 1\n Be Be29 1 0.430761 0.686414 0.486742 1\n Be Be30 1 0.164616 0.351082 0.431492 1\n", "surface_energy": 2.3813803790151176, "surface_energy_EV_PER_ANG2": 0.14863407931864375, "tasks": { "OUC": 431, "slab": 567 } }, { "area_fraction": 0.18657172888162762, "initial_structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.26255242\n_cell_length_b 2.26255242\n_cell_length_c 21.44041600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001242\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be6\n_cell_volume 95.0519622071\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.333333 0.666667 0.125000 1\n Be Be2 1 0.666667 0.333333 0.041667 1\n Be Be3 1 0.333333 0.666667 0.291667 1\n Be Be4 1 0.666667 0.333333 0.208333 1\n Be Be5 1 0.333333 0.666667 0.458333 1\n Be Be6 1 0.666667 0.333333 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.26255242\n_cell_length_b 2.26255242\n_cell_length_c 21.44041600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001242\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be6\n_cell_volume 95.0519622071\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.333333 0.666667 0.123521 1\n Be Be2 1 0.666667 0.333333 0.037479 1\n Be Be3 1 0.333333 0.666667 0.292067 1\n Be Be4 1 0.666667 0.333333 0.207933 1\n Be Be5 1 0.333333 0.666667 0.462521 1\n Be Be6 1 0.666667 0.333333 0.376479 1\n", "surface_energy": 1.790387966463592, "surface_energy_EV_PER_ANG2": 0.11174723255616673, "tasks": { "OUC": 432, "slab": 557 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.26061697\n_cell_length_b 5.76850288\n_cell_length_c 21.22837023\n_cell_angle_alpha 95.01449439\n_cell_angle_beta 90.00000717\n_cell_angle_gamma 66.92784641\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be16\n_cell_volume 253.531150363\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.958211 0.041789 0.177053 1\n Be Be2 1 0.208211 0.291789 0.114553 1\n Be Be3 1 0.708211 0.791789 0.239553 1\n Be Be4 1 0.458211 0.541789 0.052053 1\n Be Be5 1 0.791789 0.708211 0.135447 1\n Be Be6 1 0.041789 0.958211 0.072947 1\n Be Be7 1 0.541789 0.458211 0.197947 1\n Be Be8 1 0.291789 0.208211 0.010447 1\n Be Be9 1 0.958211 0.041789 0.427053 1\n Be Be10 1 0.208211 0.291789 0.364553 1\n Be Be11 1 0.708211 0.791789 0.489553 1\n Be Be12 1 0.458211 0.541789 0.302053 1\n Be Be13 1 0.791789 0.708211 0.385447 1\n Be Be14 1 0.041789 0.958211 0.322947 1\n Be Be15 1 0.541789 0.458211 0.447947 1\n Be Be16 1 0.291789 0.208211 0.260447 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.26061697\n_cell_length_b 5.76850288\n_cell_length_c 21.22837023\n_cell_angle_alpha 95.01449439\n_cell_angle_beta 90.00000717\n_cell_angle_gamma 66.92784641\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be16\n_cell_volume 253.531150363\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.961744 0.038256 0.177420 1\n Be Be2 1 0.217536 0.282464 0.116934 1\n Be Be3 1 0.707118 0.792882 0.239030 1\n Be Be4 1 0.472907 0.527093 0.048691 1\n Be Be5 1 0.793627 0.706373 0.131206 1\n Be Be6 1 0.043805 0.956195 0.070103 1\n Be Be7 1 0.541580 0.458420 0.197986 1\n Be Be8 1 0.297018 0.202982 0.013785 1\n Be Be9 1 0.956195 0.043805 0.429897 1\n Be Be10 1 0.206373 0.293627 0.368794 1\n Be Be11 1 0.702982 0.797018 0.486215 1\n Be Be12 1 0.458420 0.541580 0.302014 1\n Be Be13 1 0.782464 0.717536 0.383066 1\n Be Be14 1 0.038256 0.961744 0.322580 1\n Be Be15 1 0.527093 0.472907 0.451309 1\n Be Be16 1 0.292882 0.207118 0.260970 1\n", "surface_energy": 2.273324808930945, "surface_energy_EV_PER_ANG2": 0.14188978079487977, "tasks": { "OUC": 435, "slab": 559 } }, { "area_fraction": 0.42074282842837857, "initial_structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.26201212\n_cell_length_b 4.22610865\n_cell_length_c 23.57527124\n_cell_angle_alpha 117.70204240\n_cell_angle_beta 90.00000570\n_cell_angle_gamma 74.47710007\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be12\n_cell_volume 190.201823941\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.125000 0.750000 0.090258 1\n Be Be2 1 0.625000 0.750000 0.006925 1\n Be Be3 1 0.875000 0.250000 0.076408 1\n Be Be4 1 0.375000 0.250000 0.159742 1\n Be Be5 1 0.125000 0.750000 0.256925 1\n Be Be6 1 0.625000 0.750000 0.173592 1\n Be Be7 1 0.875000 0.250000 0.243075 1\n Be Be8 1 0.375000 0.250000 0.326408 1\n Be Be9 1 0.125000 0.750000 0.423592 1\n Be Be10 1 0.625000 0.750000 0.340258 1\n Be Be11 1 0.875000 0.250000 0.409742 1\n Be Be12 1 0.375000 0.250000 0.493075 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.26201212\n_cell_length_b 4.22610865\n_cell_length_c 23.57527124\n_cell_angle_alpha 117.70204240\n_cell_angle_beta 90.00000570\n_cell_angle_gamma 74.47710007\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be12\n_cell_volume 190.201823941\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.132014 0.735973 0.115831 1\n Be Be2 1 0.625105 0.749790 0.036337 1\n Be Be3 1 0.885708 0.228585 0.047234 1\n Be Be4 1 0.377041 0.245918 0.133463 1\n Be Be5 1 0.124815 0.750369 0.283995 1\n Be Be6 1 0.626554 0.746893 0.200628 1\n Be Be7 1 0.875185 0.249631 0.216005 1\n Be Be8 1 0.373446 0.253107 0.299372 1\n Be Be9 1 0.114292 0.771415 0.452766 1\n Be Be10 1 0.622959 0.754082 0.366537 1\n Be Be11 1 0.867986 0.264027 0.384169 1\n Be Be12 1 0.374895 0.250210 0.463663 1\n", "surface_energy": 1.9300976255461073, "surface_energy_EV_PER_ANG2": 0.12046722400845182, "tasks": { "OUC": 427, "slab": 570 } }, { "area_fraction": 0.1132196726136975, "initial_structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.26255242\n_cell_length_b 3.57340300\n_cell_length_c 27.15062600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000621\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be12\n_cell_volume 190.103956151\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.333334 0.750000 0.027778 1\n Be Be2 1 0.666666 0.250000 0.055556 1\n Be Be3 1 0.333334 0.750000 0.111111 1\n Be Be4 1 0.666666 0.250000 0.138889 1\n Be Be5 1 0.333334 0.750000 0.194444 1\n Be Be6 1 0.666666 0.250000 0.222222 1\n Be Be7 1 0.333334 0.750000 0.277778 1\n Be Be8 1 0.666666 0.250000 0.305556 1\n Be Be9 1 0.333334 0.750000 0.361111 1\n Be Be10 1 0.666666 0.250000 0.388889 1\n Be Be11 1 0.333334 0.750000 0.444444 1\n Be Be12 1 0.666666 0.250000 0.472222 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.26255242\n_cell_length_b 3.57340300\n_cell_length_c 27.15062600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000621\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be12\n_cell_volume 190.103956151\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.299327 0.750000 0.033446 1\n Be Be2 1 0.674492 0.250000 0.054252 1\n Be Be3 1 0.317262 0.750000 0.113790 1\n Be Be4 1 0.675111 0.250000 0.137482 1\n Be Be5 1 0.326231 0.750000 0.195628 1\n Be Be6 1 0.671272 0.250000 0.221454 1\n Be Be7 1 0.328728 0.750000 0.278546 1\n Be Be8 1 0.673769 0.250000 0.304372 1\n Be Be9 1 0.324889 0.750000 0.362518 1\n Be Be10 1 0.682738 0.250000 0.386210 1\n Be Be11 1 0.325508 0.750000 0.445748 1\n Be Be12 1 0.700673 0.250000 0.466554 1\n", "surface_energy": 1.904129626497529, "surface_energy_EV_PER_ANG2": 0.11884642891651899, "tasks": { "OUC": 429, "slab": 1269 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.99149589\n_cell_length_b 4.22588168\n_cell_length_c 21.94726259\n_cell_angle_alpha 86.71574707\n_cell_angle_beta 90.01703016\n_cell_angle_gamma 66.10129477\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be32\n_cell_volume 507.044665789\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.645818 0.989591 0.369795 1\n Be Be2 1 0.645818 0.489591 0.119795 1\n Be Be3 1 0.270818 0.052091 0.401045 1\n Be Be4 1 0.270818 0.552091 0.151045 1\n Be Be5 1 0.020818 0.927091 0.338545 1\n Be Be6 1 0.020818 0.427091 0.088545 1\n Be Be7 1 0.895818 0.114591 0.432295 1\n Be Be8 1 0.895818 0.614591 0.182295 1\n Be Be9 1 0.520818 0.177091 0.463545 1\n Be Be10 1 0.520818 0.677091 0.213545 1\n Be Be11 1 0.145818 0.239591 0.494795 1\n Be Be12 1 0.145818 0.739591 0.244795 1\n Be Be13 1 0.770818 0.802091 0.276045 1\n Be Be14 1 0.770818 0.302091 0.026045 1\n Be Be15 1 0.395818 0.864591 0.307295 1\n Be Be16 1 0.395818 0.364591 0.057295 1\n Be Be17 1 0.729182 0.447909 0.348955 1\n Be Be18 1 0.729182 0.947909 0.098955 1\n Be Be19 1 0.354182 0.510409 0.380205 1\n Be Be20 1 0.354182 0.010409 0.130205 1\n Be Be21 1 0.104182 0.385409 0.317705 1\n Be Be22 1 0.104182 0.885409 0.067705 1\n Be Be23 1 0.979182 0.572909 0.411455 1\n Be Be24 1 0.979182 0.072909 0.161455 1\n Be Be25 1 0.604182 0.635409 0.442705 1\n Be Be26 1 0.604182 0.135409 0.192705 1\n Be Be27 1 0.229182 0.697909 0.473955 1\n Be Be28 1 0.229182 0.197909 0.223955 1\n Be Be29 1 0.854182 0.260409 0.255205 1\n Be Be30 1 0.854182 0.760409 0.005205 1\n Be Be31 1 0.479182 0.322909 0.286455 1\n Be Be32 1 0.479182 0.822909 0.036455 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.99149589\n_cell_length_b 4.22588168\n_cell_length_c 21.94726259\n_cell_angle_alpha 86.71574707\n_cell_angle_beta 90.01703016\n_cell_angle_gamma 66.10129477\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be32\n_cell_volume 507.044665789\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.648764 0.991989 0.372064 1\n Be Be2 1 0.650629 0.492552 0.121387 1\n Be Be3 1 0.274746 0.042898 0.399848 1\n Be Be4 1 0.272289 0.549032 0.151345 1\n Be Be5 1 0.019655 0.925997 0.339256 1\n Be Be6 1 0.028077 0.422760 0.088542 1\n Be Be7 1 0.902357 0.107333 0.435309 1\n Be Be8 1 0.899682 0.615839 0.183260 1\n Be Be9 1 0.513484 0.186360 0.463257 1\n Be Be10 1 0.520839 0.678428 0.213454 1\n Be Be11 1 0.157022 0.242331 0.487734 1\n Be Be12 1 0.146443 0.740254 0.244896 1\n Be Be13 1 0.772191 0.803026 0.276044 1\n Be Be14 1 0.753732 0.312093 0.027484 1\n Be Be15 1 0.395305 0.863168 0.306832 1\n Be Be16 1 0.390930 0.378513 0.057408 1\n Be Be17 1 0.727711 0.450968 0.348655 1\n Be Be18 1 0.725254 0.957102 0.100152 1\n Be Be19 1 0.349371 0.507448 0.378613 1\n Be Be20 1 0.351236 0.008011 0.127936 1\n Be Be21 1 0.100318 0.384161 0.316740 1\n Be Be22 1 0.097643 0.892667 0.064691 1\n Be Be23 1 0.971923 0.577240 0.411458 1\n Be Be24 1 0.980345 0.074003 0.160744 1\n Be Be25 1 0.609070 0.621487 0.442592 1\n Be Be26 1 0.604695 0.136832 0.193168 1\n Be Be27 1 0.246268 0.687907 0.472516 1\n Be Be28 1 0.227809 0.196974 0.223956 1\n Be Be29 1 0.853557 0.259746 0.255104 1\n Be Be30 1 0.842978 0.757669 0.012266 1\n Be Be31 1 0.479161 0.321572 0.286546 1\n Be Be32 1 0.486516 0.813640 0.036743 1\n", "surface_energy": 2.3145621959283837, "surface_energy_EV_PER_ANG2": 0.14446361616527356, "tasks": { "OUC": 428, "slab": 566 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92529900\n_cell_length_b 4.22782745\n_cell_length_c 22.61585300\n_cell_angle_alpha 105.51342069\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.34014033\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be20\n_cell_volume 316.909988489\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.791562 0.750000 0.087500 1\n Be Be2 1 0.291562 0.750000 0.037500 1\n Be Be3 1 0.708438 0.250000 0.062500 1\n Be Be4 1 0.208438 0.250000 0.012500 1\n Be Be5 1 0.791562 0.750000 0.187500 1\n Be Be6 1 0.291562 0.750000 0.137500 1\n Be Be7 1 0.708438 0.250000 0.162500 1\n Be Be8 1 0.208438 0.250000 0.112500 1\n Be Be9 1 0.791562 0.750000 0.287500 1\n Be Be10 1 0.291562 0.750000 0.237500 1\n Be Be11 1 0.708438 0.250000 0.262500 1\n Be Be12 1 0.208438 0.250000 0.212500 1\n Be Be13 1 0.791562 0.750000 0.387500 1\n Be Be14 1 0.291562 0.750000 0.337500 1\n Be Be15 1 0.708438 0.250000 0.362500 1\n Be Be16 1 0.208438 0.250000 0.312500 1\n Be Be17 1 0.791562 0.750000 0.487500 1\n Be Be18 1 0.291562 0.750000 0.437500 1\n Be Be19 1 0.708438 0.250000 0.462500 1\n Be Be20 1 0.208438 0.250000 0.412500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92529900\n_cell_length_b 4.22782745\n_cell_length_c 22.61585300\n_cell_angle_alpha 105.51342069\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.34014033\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be20\n_cell_volume 316.909988489\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.778935 0.760178 0.090995 1\n Be Be2 1 0.341524 0.736706 0.036624 1\n Be Be3 1 0.721456 0.219857 0.054877 1\n Be Be4 1 0.170857 0.300311 0.017933 1\n Be Be5 1 0.794593 0.749415 0.187692 1\n Be Be6 1 0.286262 0.746790 0.136042 1\n Be Be7 1 0.710503 0.250572 0.162235 1\n Be Be8 1 0.213998 0.239400 0.111016 1\n Be Be9 1 0.790833 0.750221 0.287063 1\n Be Be10 1 0.290507 0.746097 0.236550 1\n Be Be11 1 0.709493 0.253903 0.263450 1\n Be Be12 1 0.209167 0.249779 0.212937 1\n Be Be13 1 0.786002 0.760600 0.388984 1\n Be Be14 1 0.289497 0.749428 0.337765 1\n Be Be15 1 0.713738 0.253210 0.363958 1\n Be Be16 1 0.205407 0.250585 0.312308 1\n Be Be17 1 0.829143 0.699689 0.482067 1\n Be Be18 1 0.278544 0.780143 0.445123 1\n Be Be19 1 0.658476 0.263294 0.463376 1\n Be Be20 1 0.221065 0.239822 0.409005 1\n", "surface_energy": 2.472763483121513, "surface_energy_EV_PER_ANG2": 0.1543377643174054, "tasks": { "OUC": 424, "slab": 568 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92068541\n_cell_length_b 4.22637051\n_cell_length_c 23.07068998\n_cell_angle_alpha 84.21965854\n_cell_angle_beta 89.99999535\n_cell_angle_gamma 90.00000966\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be24\n_cell_volume 380.34373532\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.333300 0.833333 0.104167 1\n Be Be2 1 0.833300 0.666667 0.145833 1\n Be Be3 1 0.333300 0.166667 0.020833 1\n Be Be4 1 0.333300 0.500000 0.187500 1\n Be Be5 1 0.833300 0.000000 0.062500 1\n Be Be6 1 0.833300 0.333333 0.229167 1\n Be Be7 1 0.166700 0.333333 0.104167 1\n Be Be8 1 0.666700 0.166667 0.145833 1\n Be Be9 1 0.166700 0.666667 0.020833 1\n Be Be10 1 0.166700 0.000000 0.187500 1\n Be Be11 1 0.666700 0.500000 0.062500 1\n Be Be12 1 0.666700 0.833333 0.229167 1\n Be Be13 1 0.333300 0.833333 0.354167 1\n Be Be14 1 0.833300 0.666667 0.395833 1\n Be Be15 1 0.333300 0.166667 0.270833 1\n Be Be16 1 0.333300 0.500000 0.437500 1\n Be Be17 1 0.833300 0.000000 0.312500 1\n Be Be18 1 0.833300 0.333333 0.479167 1\n Be Be19 1 0.166700 0.333333 0.354167 1\n Be Be20 1 0.666700 0.166667 0.395833 1\n Be Be21 1 0.166700 0.666667 0.270833 1\n Be Be22 1 0.166700 0.000000 0.437500 1\n Be Be23 1 0.666700 0.500000 0.312500 1\n Be Be24 1 0.666700 0.833333 0.479167 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92068541\n_cell_length_b 4.22637051\n_cell_length_c 23.07068998\n_cell_angle_alpha 84.21965854\n_cell_angle_beta 89.99999535\n_cell_angle_gamma 90.00000966\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be24\n_cell_volume 380.34373532\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.341003 0.833687 0.104358 1\n Be Be2 1 0.835990 0.661638 0.145481 1\n Be Be3 1 0.307245 0.161223 0.024322 1\n Be Be4 1 0.335513 0.499824 0.187613 1\n Be Be5 1 0.834186 0.979805 0.058929 1\n Be Be6 1 0.833247 0.334022 0.228761 1\n Be Be7 1 0.158998 0.333678 0.104354 1\n Be Be8 1 0.664002 0.161620 0.145482 1\n Be Be9 1 0.192767 0.661195 0.024319 1\n Be Be10 1 0.164488 0.999815 0.187614 1\n Be Be11 1 0.665801 0.479792 0.058929 1\n Be Be12 1 0.666753 0.834011 0.228760 1\n Be Be13 1 0.335993 0.838384 0.354518 1\n Be Be14 1 0.841000 0.666319 0.395647 1\n Be Be15 1 0.333248 0.165985 0.271242 1\n Be Be16 1 0.334196 0.520208 0.441068 1\n Be Be17 1 0.835505 0.000194 0.312387 1\n Be Be18 1 0.807244 0.338809 0.475679 1\n Be Be19 1 0.164009 0.338362 0.354519 1\n Be Be20 1 0.658999 0.166315 0.395642 1\n Be Be21 1 0.166753 0.665969 0.271241 1\n Be Be22 1 0.165816 0.020190 0.441069 1\n Be Be23 1 0.664487 0.500175 0.312389 1\n Be Be24 1 0.692756 0.838778 0.475677 1\n", "surface_energy": 2.504534181395797, "surface_energy_EV_PER_ANG2": 0.1563207354248022, "tasks": { "OUC": 433, "slab": 1537 } } ], "weighted_surface_energy": 1.900495242995987, "weighted_surface_energy_EV_PER_ANG2": 0.11861958852999242 }, { "e_above_hull": 0.00269703624999984, "material_id": "mp-48", "polymorph": 1, "pretty_formula": "C", "shape_factor": 72.51050876812495, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 21.066747072496966, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.18968700\n_cell_length_b 4.26808100\n_cell_length_c 24.64475200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C40\n_cell_volume 756.252962746\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.750000 0.500004 0.275000 1\n C C2 1 0.750000 0.000004 0.325000 1\n C C3 1 0.250000 0.499996 0.275000 1\n C C4 1 0.250000 0.999996 0.325000 1\n C C5 1 0.750000 0.333286 0.325000 1\n C C6 1 0.750000 0.833286 0.275000 1\n C C7 1 0.250000 0.666714 0.325000 1\n C C8 1 0.250000 0.166714 0.275000 1\n C C9 1 0.750000 0.500004 0.375000 1\n C C10 1 0.750000 0.000004 0.425000 1\n C C11 1 0.250000 0.499996 0.375000 1\n C C12 1 0.250000 0.999996 0.425000 1\n C C13 1 0.750000 0.333286 0.425000 1\n C C14 1 0.750000 0.833286 0.375000 1\n C C15 1 0.250000 0.666714 0.425000 1\n C C16 1 0.250000 0.166714 0.375000 1\n C C17 1 0.750000 0.500004 0.475000 1\n C C18 1 0.750000 0.000004 0.525000 1\n C C19 1 0.250000 0.499996 0.475000 1\n C C20 1 0.250000 0.999996 0.525000 1\n C C21 1 0.750000 0.333286 0.525000 1\n C C22 1 0.750000 0.833286 0.475000 1\n C C23 1 0.250000 0.666714 0.525000 1\n C C24 1 0.250000 0.166714 0.475000 1\n C C25 1 0.750000 0.500004 0.575000 1\n C C26 1 0.750000 0.000004 0.625000 1\n C C27 1 0.250000 0.499996 0.575000 1\n C C28 1 0.250000 0.999996 0.625000 1\n C C29 1 0.750000 0.333286 0.625000 1\n C C30 1 0.750000 0.833286 0.575000 1\n C C31 1 0.250000 0.666714 0.625000 1\n C C32 1 0.250000 0.166714 0.575000 1\n C C33 1 0.750000 0.500004 0.675000 1\n C C34 1 0.750000 0.000004 0.725000 1\n C C35 1 0.250000 0.499996 0.675000 1\n C C36 1 0.250000 0.999996 0.725000 1\n C C37 1 0.750000 0.333286 0.725000 1\n C C38 1 0.750000 0.833286 0.675000 1\n C C39 1 0.250000 0.666714 0.725000 1\n C C40 1 0.250000 0.166714 0.675000 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.18968700\n_cell_length_b 4.26808100\n_cell_length_c 24.64475200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C40\n_cell_volume 756.252962746\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.750000 0.522165 0.278889 1\n C C2 1 0.750000 0.003586 0.324558 1\n C C3 1 0.250000 0.477836 0.278889 1\n C C4 1 0.250000 0.996414 0.324558 1\n C C5 1 0.750000 0.329914 0.324580 1\n C C6 1 0.750000 0.812164 0.278718 1\n C C7 1 0.250000 0.670086 0.324580 1\n C C8 1 0.250000 0.187836 0.278718 1\n C C9 1 0.750000 0.500412 0.374760 1\n C C10 1 0.750000 0.000604 0.424883 1\n C C11 1 0.250000 0.499588 0.374760 1\n C C12 1 0.250000 0.999396 0.424883 1\n C C13 1 0.750000 0.332712 0.424889 1\n C C14 1 0.750000 0.833030 0.374741 1\n C C15 1 0.250000 0.667288 0.424889 1\n C C16 1 0.250000 0.166970 0.374741 1\n C C17 1 0.750000 0.499797 0.475034 1\n C C18 1 0.750000 0.999797 0.524966 1\n C C19 1 0.250000 0.500203 0.475034 1\n C C20 1 0.250000 0.000203 0.524966 1\n C C21 1 0.750000 0.333471 0.524971 1\n C C22 1 0.750000 0.833471 0.475029 1\n C C23 1 0.250000 0.666529 0.524971 1\n C C24 1 0.250000 0.166529 0.475029 1\n C C25 1 0.750000 0.500604 0.575117 1\n C C26 1 0.750000 0.000412 0.625240 1\n C C27 1 0.250000 0.499396 0.575117 1\n C C28 1 0.250000 0.999588 0.625240 1\n C C29 1 0.750000 0.333030 0.625259 1\n C C30 1 0.750000 0.832712 0.575111 1\n C C31 1 0.250000 0.666970 0.625259 1\n C C32 1 0.250000 0.167288 0.575111 1\n C C33 1 0.750000 0.503586 0.675442 1\n C C34 1 0.750000 0.022165 0.721111 1\n C C35 1 0.250000 0.496414 0.675442 1\n C C36 1 0.250000 0.977835 0.721111 1\n C C37 1 0.750000 0.312164 0.721282 1\n C C38 1 0.750000 0.829914 0.675420 1\n C C39 1 0.250000 0.687836 0.721282 1\n C C40 1 0.250000 0.170086 0.675420 1\n", "surface_energy": 4.518500543245608, "surface_energy_EV_PER_ANG2": 0.28202263446206005, "tasks": { "OUC": 2477, "slab": 2498 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.18943700\n_cell_length_b 6.52000720\n_cell_length_c 24.64360500\n_cell_angle_alpha 79.10646703\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C60\n_cell_volume 1134.35727791\n_cell_formula_units_Z 60\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.750000 0.666691 0.066665 1\n C C2 1 0.750000 0.333357 0.033332 1\n C C3 1 0.750000 0.000024 0.099999 1\n C C4 1 0.250000 0.666643 0.066668 1\n C C5 1 0.250000 0.333309 0.033335 1\n C C6 1 0.250000 0.999976 0.000001 1\n C C7 1 0.750000 0.555566 0.022222 1\n C C8 1 0.750000 0.222232 0.088888 1\n C C9 1 0.750000 0.888899 0.055555 1\n C C10 1 0.250000 0.777768 0.011112 1\n C C11 1 0.250000 0.444434 0.077778 1\n C C12 1 0.250000 0.111101 0.044445 1\n C C13 1 0.750000 0.666691 0.166665 1\n C C14 1 0.750000 0.333357 0.133332 1\n C C15 1 0.750000 0.000024 0.199999 1\n C C16 1 0.250000 0.666643 0.166668 1\n C C17 1 0.250000 0.333309 0.133335 1\n C C18 1 0.250000 0.999976 0.100001 1\n C C19 1 0.750000 0.555566 0.122222 1\n C C20 1 0.750000 0.222232 0.188888 1\n C C21 1 0.750000 0.888899 0.155555 1\n C C22 1 0.250000 0.777768 0.111112 1\n C C23 1 0.250000 0.444434 0.177778 1\n C C24 1 0.250000 0.111101 0.144445 1\n C C25 1 0.750000 0.666691 0.266665 1\n C C26 1 0.750000 0.333357 0.233332 1\n C C27 1 0.750000 0.000024 0.299999 1\n C C28 1 0.250000 0.666643 0.266668 1\n C C29 1 0.250000 0.333309 0.233335 1\n C C30 1 0.250000 0.999976 0.200001 1\n C C31 1 0.750000 0.555566 0.222222 1\n C C32 1 0.750000 0.222232 0.288888 1\n C C33 1 0.750000 0.888899 0.255555 1\n C C34 1 0.250000 0.777768 0.211112 1\n C C35 1 0.250000 0.444434 0.277778 1\n C C36 1 0.250000 0.111101 0.244445 1\n C C37 1 0.750000 0.666691 0.366665 1\n C C38 1 0.750000 0.333357 0.333332 1\n C C39 1 0.750000 0.000024 0.399999 1\n C C40 1 0.250000 0.666643 0.366668 1\n C C41 1 0.250000 0.333309 0.333335 1\n C C42 1 0.250000 0.999976 0.300001 1\n C C43 1 0.750000 0.555566 0.322222 1\n C C44 1 0.750000 0.222232 0.388888 1\n C C45 1 0.750000 0.888899 0.355555 1\n C C46 1 0.250000 0.777768 0.311112 1\n C C47 1 0.250000 0.444434 0.377778 1\n C C48 1 0.250000 0.111101 0.344445 1\n C C49 1 0.750000 0.666691 0.466665 1\n C C50 1 0.750000 0.333357 0.433332 1\n C C51 1 0.750000 0.000024 0.499999 1\n C C52 1 0.250000 0.666643 0.466668 1\n C C53 1 0.250000 0.333309 0.433335 1\n C C54 1 0.250000 0.999976 0.400001 1\n C C55 1 0.750000 0.555566 0.422222 1\n C C56 1 0.750000 0.222232 0.488888 1\n C C57 1 0.750000 0.888899 0.455555 1\n C C58 1 0.250000 0.777768 0.411112 1\n C C59 1 0.250000 0.444434 0.477778 1\n C C60 1 0.250000 0.111101 0.444445 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.18943700\n_cell_length_b 6.52000720\n_cell_length_c 24.64360500\n_cell_angle_alpha 79.10646703\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C60\n_cell_volume 1134.35727791\n_cell_formula_units_Z 60\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.750000 0.676617 0.064225 1\n C C2 1 0.750000 0.349468 0.036442 1\n C C3 1 0.750000 0.000726 0.099961 1\n C C4 1 0.250000 0.664764 0.066554 1\n C C5 1 0.250000 0.332816 0.035852 1\n C C6 1 0.250000 0.987024 0.003769 1\n C C7 1 0.750000 0.542983 0.025980 1\n C C8 1 0.750000 0.220656 0.088745 1\n C C9 1 0.750000 0.888800 0.058000 1\n C C10 1 0.250000 0.793544 0.014265 1\n C C11 1 0.250000 0.444912 0.077795 1\n C C12 1 0.250000 0.120712 0.042043 1\n C C13 1 0.750000 0.667609 0.166214 1\n C C14 1 0.750000 0.335901 0.132672 1\n C C15 1 0.750000 0.001192 0.200012 1\n C C16 1 0.250000 0.667652 0.166527 1\n C C17 1 0.250000 0.333171 0.133726 1\n C C18 1 0.250000 0.002348 0.099344 1\n C C19 1 0.750000 0.558153 0.121528 1\n C C20 1 0.750000 0.223436 0.188728 1\n C C21 1 0.750000 0.888936 0.155905 1\n C C22 1 0.250000 0.780099 0.110478 1\n C C23 1 0.250000 0.445422 0.177823 1\n C C24 1 0.250000 0.111821 0.144014 1\n C C25 1 0.750000 0.666442 0.266457 1\n C C26 1 0.750000 0.333781 0.233198 1\n C C27 1 0.750000 0.000009 0.300069 1\n C C28 1 0.250000 0.666219 0.266802 1\n C C29 1 0.250000 0.333558 0.233543 1\n C C30 1 0.250000 0.999991 0.199931 1\n C C31 1 0.750000 0.555746 0.222124 1\n C C32 1 0.750000 0.221960 0.288993 1\n C C33 1 0.750000 0.889290 0.255725 1\n C C34 1 0.250000 0.778040 0.211007 1\n C C35 1 0.250000 0.444254 0.277876 1\n C C36 1 0.250000 0.110710 0.244275 1\n C C37 1 0.750000 0.666829 0.366274 1\n C C38 1 0.750000 0.332348 0.333473 1\n C C39 1 0.750000 0.997652 0.400656 1\n C C40 1 0.250000 0.664099 0.367328 1\n C C41 1 0.250000 0.332391 0.333786 1\n C C42 1 0.250000 0.998808 0.299988 1\n C C43 1 0.750000 0.554578 0.322177 1\n C C44 1 0.750000 0.219901 0.389522 1\n C C45 1 0.750000 0.888179 0.355986 1\n C C46 1 0.250000 0.776564 0.311272 1\n C C47 1 0.250000 0.441847 0.378472 1\n C C48 1 0.250000 0.111064 0.344095 1\n C C49 1 0.750000 0.667184 0.464148 1\n C C50 1 0.750000 0.335236 0.433446 1\n C C51 1 0.750000 0.012976 0.496231 1\n C C52 1 0.250000 0.650532 0.463558 1\n C C53 1 0.250000 0.323383 0.435775 1\n C C54 1 0.250000 0.999274 0.400039 1\n C C55 1 0.750000 0.555088 0.422205 1\n C C56 1 0.750000 0.206456 0.485735 1\n C C57 1 0.750000 0.879288 0.457957 1\n C C58 1 0.250000 0.779344 0.411255 1\n C C59 1 0.250000 0.457017 0.474020 1\n C C60 1 0.250000 0.111200 0.442000 1\n", "surface_energy": 4.883920351168052, "surface_energy_EV_PER_ANG2": 0.30483034598684006, "tasks": { "OUC": 978, "slab": 1176 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46402367\n_cell_length_b 7.18219500\n_cell_length_c 24.64023600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 59.99999559\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C20\n_cell_volume 377.639612588\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.077060 0.250000 0.984588 1\n C C2 1 0.903403 0.750000 0.019319 1\n C C3 1 0.435213 0.250000 0.012957 1\n C C4 1 0.581085 0.750000 0.083783 1\n C C5 1 0.089939 0.250000 0.082012 1\n C C6 1 0.907490 0.750000 0.118502 1\n C C7 1 0.426503 0.250000 0.114699 1\n C C8 1 0.578244 0.750000 0.184352 1\n C C9 1 0.090213 0.250000 0.181957 1\n C C10 1 0.908123 0.750000 0.218375 1\n C C11 1 0.424403 0.250000 0.215119 1\n C C12 1 0.577964 0.750000 0.284408 1\n C C13 1 0.088227 0.250000 0.282355 1\n C C14 1 0.907888 0.750000 0.318422 1\n C C15 1 0.424073 0.250000 0.315185 1\n C C16 1 0.578599 0.750000 0.384281 1\n C C17 1 0.079178 0.250000 0.384164 1\n C C18 1 0.906243 0.750000 0.418751 1\n C C19 1 0.431941 0.250000 0.413611 1\n C C20 1 0.584208 0.750000 0.483159 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46402367\n_cell_length_b 7.18219500\n_cell_length_c 24.64023600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 59.99999559\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C20\n_cell_volume 377.639612588\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.077309 0.250000 0.984538 1\n C C2 1 0.901478 0.750000 0.019704 1\n C C3 1 0.435424 0.250000 0.012915 1\n C C4 1 0.579250 0.750000 0.084150 1\n C C5 1 0.090127 0.250000 0.081975 1\n C C6 1 0.906130 0.750000 0.118774 1\n C C7 1 0.426509 0.250000 0.114698 1\n C C8 1 0.577489 0.750000 0.184503 1\n C C9 1 0.090276 0.250000 0.181945 1\n C C10 1 0.907751 0.750000 0.218450 1\n C C11 1 0.424518 0.250000 0.215096 1\n C C12 1 0.578032 0.750000 0.284394 1\n C C13 1 0.088239 0.250000 0.282352 1\n C C14 1 0.908356 0.750000 0.318329 1\n C C15 1 0.424099 0.250000 0.315180 1\n C C16 1 0.579641 0.750000 0.384072 1\n C C17 1 0.079163 0.250000 0.384167 1\n C C18 1 0.907536 0.750000 0.418493 1\n C C19 1 0.432881 0.250000 0.413423 1\n C C20 1 0.585789 0.750000 0.482843 1\n", "surface_energy": 7.162137684522875, "surface_energy_EV_PER_ANG2": 0.44702549415171045, "tasks": { "OUC": 980, "slab": 1719 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.51920526\n_cell_length_b 7.59584894\n_cell_length_c 24.27487679\n_cell_angle_alpha 94.72514137\n_cell_angle_beta 94.39469079\n_cell_angle_gamma 107.84998026\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C60\n_cell_volume 1133.71687536\n_cell_formula_units_Z 60\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.091674 0.249997 0.008331 1\n C C2 1 0.458341 0.249994 0.041665 1\n C C3 1 0.825006 0.249994 0.074997 1\n C C4 1 0.274994 0.750006 0.025003 1\n C C5 1 0.641659 0.750006 0.058335 1\n C C6 1 0.008326 0.750003 0.091669 1\n C C7 1 0.247209 0.249996 0.052778 1\n C C8 1 0.613878 0.249997 0.086112 1\n C C9 1 0.880542 0.249996 0.019444 1\n C C10 1 0.219458 0.750004 0.080556 1\n C C11 1 0.486122 0.750003 0.013888 1\n C C12 1 0.852791 0.750004 0.047222 1\n C C13 1 0.191674 0.249997 0.108331 1\n C C14 1 0.558341 0.249994 0.141665 1\n C C15 1 0.925006 0.249994 0.174997 1\n C C16 1 0.374994 0.750006 0.125003 1\n C C17 1 0.741659 0.750006 0.158335 1\n C C18 1 0.108326 0.750003 0.191669 1\n C C19 1 0.347209 0.249996 0.152778 1\n C C20 1 0.713878 0.249997 0.186112 1\n C C21 1 0.980542 0.249996 0.119444 1\n C C22 1 0.319458 0.750004 0.180556 1\n C C23 1 0.586122 0.750003 0.113888 1\n C C24 1 0.952791 0.750004 0.147222 1\n C C25 1 0.291674 0.249997 0.208331 1\n C C26 1 0.658341 0.249994 0.241665 1\n C C27 1 0.025006 0.249994 0.274997 1\n C C28 1 0.474994 0.750006 0.225003 1\n C C29 1 0.841659 0.750006 0.258335 1\n C C30 1 0.208326 0.750003 0.291669 1\n C C31 1 0.447209 0.249996 0.252778 1\n C C32 1 0.813878 0.249997 0.286112 1\n C C33 1 0.080542 0.249996 0.219444 1\n C C34 1 0.419458 0.750004 0.280556 1\n C C35 1 0.686122 0.750003 0.213888 1\n C C36 1 0.052791 0.750004 0.247222 1\n C C37 1 0.391674 0.249997 0.308331 1\n C C38 1 0.758341 0.249994 0.341665 1\n C C39 1 0.125006 0.249994 0.374997 1\n C C40 1 0.574994 0.750006 0.325003 1\n C C41 1 0.941659 0.750006 0.358335 1\n C C42 1 0.308326 0.750003 0.391669 1\n C C43 1 0.547209 0.249996 0.352778 1\n C C44 1 0.913878 0.249997 0.386112 1\n C C45 1 0.180542 0.249996 0.319444 1\n C C46 1 0.519458 0.750004 0.380556 1\n C C47 1 0.786122 0.750003 0.313888 1\n C C48 1 0.152791 0.750004 0.347222 1\n C C49 1 0.491674 0.249997 0.408331 1\n C C50 1 0.858341 0.249994 0.441665 1\n C C51 1 0.225006 0.249994 0.474997 1\n C C52 1 0.674994 0.750006 0.425003 1\n C C53 1 0.041659 0.750006 0.458335 1\n C C54 1 0.408326 0.750003 0.491669 1\n C C55 1 0.647209 0.249996 0.452778 1\n C C56 1 0.013878 0.249997 0.486112 1\n C C57 1 0.280542 0.249996 0.419444 1\n C C58 1 0.619458 0.750004 0.480556 1\n C C59 1 0.886122 0.750003 0.413888 1\n C C60 1 0.252791 0.750004 0.447222 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.51920526\n_cell_length_b 7.59584894\n_cell_length_c 24.27487679\n_cell_angle_alpha 94.72514137\n_cell_angle_beta 94.39469079\n_cell_angle_gamma 107.84998026\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C60\n_cell_volume 1133.71687536\n_cell_formula_units_Z 60\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.081713 0.247379 0.012105 1\n C C2 1 0.460293 0.249063 0.044200 1\n C C3 1 0.823038 0.249310 0.074883 1\n C C4 1 0.293803 0.750058 0.028056 1\n C C5 1 0.648348 0.749502 0.055820 1\n C C6 1 0.008425 0.749411 0.091559 1\n C C7 1 0.254083 0.248507 0.050366 1\n C C8 1 0.614503 0.249705 0.086163 1\n C C9 1 0.898921 0.248268 0.022534 1\n C C10 1 0.217113 0.749738 0.080260 1\n C C11 1 0.476893 0.750006 0.017552 1\n C C12 1 0.854371 0.749180 0.049556 1\n C C13 1 0.193390 0.249466 0.107701 1\n C C14 1 0.558788 0.250063 0.142104 1\n C C15 1 0.926075 0.250127 0.174905 1\n C C16 1 0.376619 0.749800 0.124280 1\n C C17 1 0.741771 0.749680 0.157815 1\n C C18 1 0.109181 0.749833 0.191613 1\n C C19 1 0.347702 0.249929 0.152397 1\n C C20 1 0.715133 0.250169 0.186209 1\n C C21 1 0.982350 0.249679 0.118844 1\n C C22 1 0.320230 0.749855 0.180253 1\n C C23 1 0.587453 0.749718 0.113084 1\n C C24 1 0.952782 0.749598 0.147472 1\n C C25 1 0.291723 0.250066 0.208299 1\n C C26 1 0.658862 0.250156 0.241902 1\n C C27 1 0.024800 0.250160 0.275171 1\n C C28 1 0.475069 0.749868 0.224734 1\n C C29 1 0.841159 0.749887 0.258066 1\n C C30 1 0.208488 0.750073 0.291740 1\n C C31 1 0.446777 0.250126 0.252652 1\n C C32 1 0.813906 0.250181 0.286261 1\n C C33 1 0.080861 0.250109 0.219384 1\n C C34 1 0.419182 0.749977 0.280484 1\n C C35 1 0.685881 0.749822 0.213627 1\n C C36 1 0.053100 0.749953 0.247271 1\n C C37 1 0.390592 0.250221 0.308356 1\n C C38 1 0.757921 0.250365 0.342149 1\n C C39 1 0.123101 0.250314 0.375682 1\n C C40 1 0.573930 0.749954 0.325015 1\n C C41 1 0.941655 0.750061 0.357920 1\n C C42 1 0.306393 0.750551 0.392511 1\n C C43 1 0.546934 0.250473 0.352464 1\n C C44 1 0.912054 0.250400 0.386824 1\n C C45 1 0.179599 0.250196 0.319663 1\n C C46 1 0.517212 0.750292 0.380930 1\n C C47 1 0.785222 0.749926 0.313714 1\n C C48 1 0.152531 0.750218 0.347572 1\n C C49 1 0.491209 0.250799 0.408405 1\n C C50 1 0.851280 0.250841 0.444110 1\n C C51 1 0.205823 0.250193 0.471941 1\n C C52 1 0.677948 0.750402 0.424638 1\n C C53 1 0.036531 0.750132 0.457998 1\n C C54 1 0.420466 0.751814 0.487123 1\n C C55 1 0.645256 0.251153 0.450355 1\n C C56 1 0.022717 0.250356 0.482310 1\n C C57 1 0.282269 0.250514 0.419713 1\n C C58 1 0.605467 0.751137 0.477468 1\n C C59 1 0.887453 0.750093 0.413870 1\n C C60 1 0.243650 0.751169 0.449948 1\n", "surface_energy": 4.914066378141132, "surface_energy_EV_PER_ANG2": 0.3067119130828585, "tasks": { "OUC": 983, "slab": 1518 } }, { "area_fraction": 0.991023793751292, "initial_structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46402727\n_cell_length_b 2.46402727\n_cell_length_c 28.72871700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99998038\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C8\n_cell_volume 151.055995886\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.000000 0.000000 0.062500 1\n C C2 1 0.000000 0.000000 0.187500 1\n C C3 1 0.333333 0.666667 0.062500 1\n C C4 1 0.666667 0.333333 0.187500 1\n C C5 1 0.000000 0.000000 0.312500 1\n C C6 1 0.000000 0.000000 0.437500 1\n C C7 1 0.333333 0.666667 0.312500 1\n C C8 1 0.666667 0.333333 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46402727\n_cell_length_b 2.46402727\n_cell_length_c 28.72871700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99998038\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C8\n_cell_volume 151.055995886\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.000000 0.000000 0.969112 1\n C C2 1 0.000000 0.000000 0.177933 1\n C C3 1 0.333333 0.666667 0.969101 1\n C C4 1 0.666667 0.333333 0.177928 1\n C C5 1 0.000000 0.000000 0.322067 1\n C C6 1 0.000000 0.000000 0.530888 1\n C C7 1 0.333333 0.666667 0.322072 1\n C C8 1 0.666667 0.333333 0.530899 1\n", "surface_energy": -0.019211818830060613, "surface_energy_EV_PER_ANG2": -0.001199107471030572, "tasks": { "OUC": 981, "slab": 1144 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46425934\n_cell_length_b 8.70618481\n_cell_length_c 25.60932896\n_cell_angle_alpha 60.64287153\n_cell_angle_beta 90.00000234\n_cell_angle_gamma 73.55786298\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C24\n_cell_volume 452.917671853\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.710467 0.789533 0.123251 1\n C C2 1 0.178554 0.821446 0.036473 1\n C C3 1 0.703659 0.296341 0.112871 1\n C C4 1 0.179721 0.320279 0.024293 1\n C C5 1 0.220582 0.779419 0.152159 1\n C C6 1 0.687990 0.812011 0.062375 1\n C C7 1 0.195354 0.304645 0.084226 1\n C C8 1 0.674748 0.325251 0.999129 1\n C C9 1 0.769046 0.730954 0.299207 1\n C C10 1 0.240281 0.759719 0.211209 1\n C C11 1 0.759719 0.240281 0.288791 1\n C C12 1 0.230954 0.269046 0.200793 1\n C C13 1 0.278354 0.721647 0.328320 1\n C C14 1 0.749730 0.750271 0.240353 1\n C C15 1 0.250270 0.249729 0.259647 1\n C C16 1 0.721646 0.278353 0.171680 1\n C C17 1 0.820279 0.679721 0.475707 1\n C C18 1 0.296341 0.703659 0.387129 1\n C C19 1 0.821446 0.178554 0.463527 1\n C C20 1 0.289533 0.210467 0.376749 1\n C C21 1 0.325252 0.674749 0.500871 1\n C C22 1 0.804646 0.695355 0.415774 1\n C C23 1 0.312010 0.187989 0.437625 1\n C C24 1 0.779418 0.220581 0.347841 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46425934\n_cell_length_b 8.70618481\n_cell_length_c 25.60932896\n_cell_angle_alpha 60.64287153\n_cell_angle_beta 90.00000234\n_cell_angle_gamma 73.55786298\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C24\n_cell_volume 452.917671853\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.708836 0.791164 0.123146 1\n C C2 1 0.179464 0.820536 0.036721 1\n C C3 1 0.700871 0.299129 0.112484 1\n C C4 1 0.179024 0.320976 0.024252 1\n C C5 1 0.218913 0.781088 0.152020 1\n C C6 1 0.687678 0.812323 0.062427 1\n C C7 1 0.192929 0.307070 0.083933 1\n C C8 1 0.675137 0.324862 0.999263 1\n C C9 1 0.771136 0.728864 0.299533 1\n C C10 1 0.239769 0.760231 0.211222 1\n C C11 1 0.760231 0.239769 0.288778 1\n C C12 1 0.228864 0.271136 0.200467 1\n C C13 1 0.280937 0.719064 0.328694 1\n C C14 1 0.750216 0.749785 0.240480 1\n C C15 1 0.249784 0.250215 0.259520 1\n C C16 1 0.719063 0.280936 0.171306 1\n C C17 1 0.820976 0.679024 0.475748 1\n C C18 1 0.299129 0.700871 0.387516 1\n C C19 1 0.820536 0.179464 0.463279 1\n C C20 1 0.291164 0.208836 0.376854 1\n C C21 1 0.324863 0.675138 0.500737 1\n C C22 1 0.807071 0.692930 0.416067 1\n C C23 1 0.312322 0.187677 0.437573 1\n C C24 1 0.781087 0.218912 0.347980 1\n", "surface_energy": 5.072387675767188, "surface_energy_EV_PER_ANG2": 0.3165935516973977, "tasks": { "OUC": 2443, "slab": 2531 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46446946\n_cell_length_b 7.59349423\n_cell_length_c 24.64468800\n_cell_angle_alpha 99.33897563\n_cell_angle_beta 59.99999271\n_cell_angle_gamma 80.66103059\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C20\n_cell_volume 377.789422631\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.779634 0.207982 0.023275 1\n C C2 1 0.292912 0.718474 0.069570 1\n C C3 1 0.128895 0.213687 0.052852 1\n C C4 1 0.943014 0.714827 0.039915 1\n C C5 1 0.770774 0.227110 0.123134 1\n C C6 1 0.267020 0.735947 0.173001 1\n C C7 1 0.101067 0.233292 0.156457 1\n C C8 1 0.936554 0.730074 0.139682 1\n C C9 1 0.752358 0.246009 0.224927 1\n C C10 1 0.247642 0.753991 0.275073 1\n C C11 1 0.081004 0.251998 0.258599 1\n C C12 1 0.918996 0.748002 0.241401 1\n C C13 1 0.732980 0.264053 0.326999 1\n C C14 1 0.229226 0.772890 0.376866 1\n C C15 1 0.063446 0.269926 0.360318 1\n C C16 1 0.898933 0.766708 0.343543 1\n C C17 1 0.707088 0.281526 0.430430 1\n C C18 1 0.220366 0.792018 0.476725 1\n C C19 1 0.056986 0.285173 0.460085 1\n C C20 1 0.871105 0.786313 0.447148 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46446946\n_cell_length_b 7.59349423\n_cell_length_c 24.64468800\n_cell_angle_alpha 99.33897563\n_cell_angle_beta 59.99999271\n_cell_angle_gamma 80.66103059\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C20\n_cell_volume 377.789422631\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.779565 0.207971 0.023290 1\n C C2 1 0.292999 0.718381 0.069562 1\n C C3 1 0.128967 0.213588 0.052847 1\n C C4 1 0.943097 0.714827 0.039898 1\n C C5 1 0.770785 0.227082 0.123135 1\n C C6 1 0.267050 0.735854 0.173005 1\n C C7 1 0.101029 0.233331 0.156461 1\n C C8 1 0.936494 0.730125 0.139689 1\n C C9 1 0.752447 0.245961 0.224914 1\n C C10 1 0.247553 0.754039 0.275086 1\n C C11 1 0.081033 0.252053 0.258588 1\n C C12 1 0.918967 0.747947 0.241412 1\n C C13 1 0.732950 0.264146 0.326995 1\n C C14 1 0.229215 0.772918 0.376865 1\n C C15 1 0.063506 0.269875 0.360311 1\n C C16 1 0.898971 0.766669 0.343539 1\n C C17 1 0.707001 0.281619 0.430438 1\n C C18 1 0.220435 0.792029 0.476710 1\n C C19 1 0.056903 0.285173 0.460102 1\n C C20 1 0.871033 0.786412 0.447153 1\n", "surface_energy": 5.671527804892869, "surface_energy_EV_PER_ANG2": 0.35398893895270006, "tasks": { "OUC": 979, "slab": 1155 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46428713\n_cell_length_b 14.59463197\n_cell_length_c 25.61080324\n_cell_angle_alpha 98.40875276\n_cell_angle_beta 89.99998923\n_cell_angle_gamma 85.15707523\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C48\n_cell_volume 907.875709713\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.945317 0.109367 0.011295 1\n C C2 1 0.687994 0.624011 0.056069 1\n C C3 1 0.441275 0.117451 0.093652 1\n C C4 1 0.188147 0.623707 0.138189 1\n C C5 1 0.812113 0.375774 0.026182 1\n C C6 1 0.567019 0.865961 0.069651 1\n C C7 1 0.312932 0.374137 0.110908 1\n C C8 1 0.064981 0.870037 0.154835 1\n C C9 1 0.443997 0.112006 0.035783 1\n C C10 1 0.188099 0.623802 0.080732 1\n C C11 1 0.940242 0.119516 0.121154 1\n C C12 1 0.688070 0.623860 0.165607 1\n C C13 1 0.812793 0.374414 0.083560 1\n C C14 1 0.565601 0.868798 0.127330 1\n C C15 1 0.311720 0.376559 0.001931 1\n C C16 1 0.067292 0.865416 0.044985 1\n C C17 1 0.938572 0.122857 0.177420 1\n C C18 1 0.687758 0.624483 0.221685 1\n C C19 1 0.436652 0.126697 0.261227 1\n C C20 1 0.187235 0.625530 0.305344 1\n C C21 1 0.812765 0.374470 0.194656 1\n C C22 1 0.563348 0.873303 0.238773 1\n C C23 1 0.312242 0.375517 0.278315 1\n C C24 1 0.061428 0.877143 0.322580 1\n C C25 1 0.437892 0.124215 0.205191 1\n C C26 1 0.187571 0.624859 0.249408 1\n C C27 1 0.936121 0.127759 0.288981 1\n C C28 1 0.687107 0.625787 0.333042 1\n C C29 1 0.812429 0.375141 0.250592 1\n C C30 1 0.562108 0.875785 0.294809 1\n C C31 1 0.312893 0.374213 0.166958 1\n C C32 1 0.063879 0.872241 0.211019 1\n C C33 1 0.935019 0.129963 0.345165 1\n C C34 1 0.687068 0.625863 0.389092 1\n C C35 1 0.432981 0.134039 0.430349 1\n C C36 1 0.187887 0.624226 0.473818 1\n C C37 1 0.811853 0.376293 0.361811 1\n C C38 1 0.558725 0.882549 0.406348 1\n C C39 1 0.312006 0.375989 0.443931 1\n C C40 1 0.054683 0.890633 0.488705 1\n C C41 1 0.434399 0.131202 0.372670 1\n C C42 1 0.187207 0.625586 0.416440 1\n C C43 1 0.932708 0.134584 0.455015 1\n C C44 1 0.688280 0.623441 0.498069 1\n C C45 1 0.811901 0.376198 0.419268 1\n C C46 1 0.556003 0.887994 0.464217 1\n C C47 1 0.311930 0.376140 0.334393 1\n C C48 1 0.059758 0.880484 0.378846 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46428713\n_cell_length_b 14.59463197\n_cell_length_c 25.61080324\n_cell_angle_alpha 98.40875276\n_cell_angle_beta 89.99998923\n_cell_angle_gamma 85.15707523\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C48\n_cell_volume 907.875709713\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.945238 0.109524 0.011289 1\n C C2 1 0.688038 0.623924 0.056088 1\n C C3 1 0.441383 0.117235 0.093611 1\n C C4 1 0.188141 0.623717 0.138232 1\n C C5 1 0.812156 0.375689 0.026157 1\n C C6 1 0.567056 0.865888 0.069645 1\n C C7 1 0.312958 0.374084 0.110890 1\n C C8 1 0.065018 0.869964 0.154791 1\n C C9 1 0.444053 0.111894 0.035765 1\n C C10 1 0.188122 0.623755 0.080788 1\n C C11 1 0.940305 0.119390 0.121116 1\n C C12 1 0.688069 0.623862 0.165653 1\n C C13 1 0.812819 0.374363 0.083546 1\n C C14 1 0.565661 0.868678 0.127311 1\n C C15 1 0.311782 0.376436 0.001869 1\n C C16 1 0.067211 0.865578 0.045010 1\n C C17 1 0.938547 0.122906 0.177401 1\n C C18 1 0.687770 0.624460 0.221719 1\n C C19 1 0.436713 0.126575 0.261237 1\n C C20 1 0.187200 0.625599 0.305362 1\n C C21 1 0.812800 0.374401 0.194638 1\n C C22 1 0.563287 0.873425 0.238763 1\n C C23 1 0.312230 0.375540 0.278281 1\n C C24 1 0.061453 0.877094 0.322599 1\n C C25 1 0.437882 0.124236 0.205181 1\n C C26 1 0.187572 0.624855 0.249428 1\n C C27 1 0.936164 0.127673 0.289011 1\n C C28 1 0.687068 0.625865 0.333068 1\n C C29 1 0.812428 0.375145 0.250572 1\n C C30 1 0.562118 0.875764 0.294819 1\n C C31 1 0.312932 0.374135 0.166932 1\n C C32 1 0.063836 0.872327 0.210989 1\n C C33 1 0.934982 0.130036 0.345209 1\n C C34 1 0.687042 0.625916 0.389110 1\n C C35 1 0.432944 0.134112 0.430355 1\n C C36 1 0.187844 0.624311 0.473843 1\n C C37 1 0.811859 0.376283 0.361768 1\n C C38 1 0.558617 0.882765 0.406389 1\n C C39 1 0.311962 0.376076 0.443912 1\n C C40 1 0.054762 0.890476 0.488711 1\n C C41 1 0.434339 0.131322 0.372689 1\n C C42 1 0.187181 0.625637 0.416454 1\n C C43 1 0.932789 0.134422 0.454990 1\n C C44 1 0.688218 0.623564 0.498131 1\n C C45 1 0.811878 0.376245 0.419212 1\n C C46 1 0.555947 0.888106 0.464235 1\n C C47 1 0.311931 0.376138 0.334347 1\n C C48 1 0.059695 0.880610 0.378884 1\n", "surface_energy": 5.8599920426958665, "surface_energy_EV_PER_ANG2": 0.3657519520005877, "tasks": { "OUC": 985, "slab": 1242 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26799700\n_cell_length_b 7.60527415\n_cell_length_c 24.64459100\n_cell_angle_alpha 99.32434302\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 73.70430339\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C40\n_cell_volume 756.790713872\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.875047 0.250000 0.012500 1\n C C2 1 0.375047 0.250000 0.062500 1\n C C3 1 0.624953 0.750000 0.037500 1\n C C4 1 0.124953 0.750000 0.087500 1\n C C5 1 0.041747 0.250000 0.062500 1\n C C6 1 0.541747 0.250000 0.012500 1\n C C7 1 0.458253 0.750000 0.087500 1\n C C8 1 0.958253 0.750000 0.037500 1\n C C9 1 0.875047 0.250000 0.112500 1\n C C10 1 0.375047 0.250000 0.162500 1\n C C11 1 0.624953 0.750000 0.137500 1\n C C12 1 0.124953 0.750000 0.187500 1\n C C13 1 0.041747 0.250000 0.162500 1\n C C14 1 0.541747 0.250000 0.112500 1\n C C15 1 0.458253 0.750000 0.187500 1\n C C16 1 0.958253 0.750000 0.137500 1\n C C17 1 0.875047 0.250000 0.212500 1\n C C18 1 0.375047 0.250000 0.262500 1\n C C19 1 0.624953 0.750000 0.237500 1\n C C20 1 0.124953 0.750000 0.287500 1\n C C21 1 0.041747 0.250000 0.262500 1\n C C22 1 0.541747 0.250000 0.212500 1\n C C23 1 0.458253 0.750000 0.287500 1\n C C24 1 0.958253 0.750000 0.237500 1\n C C25 1 0.875047 0.250000 0.312500 1\n C C26 1 0.375047 0.250000 0.362500 1\n C C27 1 0.624953 0.750000 0.337500 1\n C C28 1 0.124953 0.750000 0.387500 1\n C C29 1 0.041747 0.250000 0.362500 1\n C C30 1 0.541747 0.250000 0.312500 1\n C C31 1 0.458253 0.750000 0.387500 1\n C C32 1 0.958253 0.750000 0.337500 1\n C C33 1 0.875047 0.250000 0.412500 1\n C C34 1 0.375047 0.250000 0.462500 1\n C C35 1 0.624953 0.750000 0.437500 1\n C C36 1 0.124953 0.750000 0.487500 1\n C C37 1 0.041747 0.250000 0.462500 1\n C C38 1 0.541747 0.250000 0.412500 1\n C C39 1 0.458253 0.750000 0.487500 1\n C C40 1 0.958253 0.750000 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26799700\n_cell_length_b 7.60527415\n_cell_length_c 24.64459100\n_cell_angle_alpha 99.32434302\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 73.70430339\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C40\n_cell_volume 756.790713872\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.853655 0.248994 0.016222 1\n C C2 1 0.371747 0.249464 0.061993 1\n C C3 1 0.647155 0.749424 0.041338 1\n C C4 1 0.128682 0.749711 0.087095 1\n C C5 1 0.045504 0.249295 0.061989 1\n C C6 1 0.563430 0.249501 0.016212 1\n C C7 1 0.455069 0.749688 0.087101 1\n C C8 1 0.937243 0.749296 0.041274 1\n C C9 1 0.874770 0.249708 0.112189 1\n C C10 1 0.374462 0.249946 0.162332 1\n C C11 1 0.625448 0.749890 0.137285 1\n C C12 1 0.125617 0.749952 0.187421 1\n C C13 1 0.042336 0.249914 0.162332 1\n C C14 1 0.542167 0.249747 0.112183 1\n C C15 1 0.457711 0.749981 0.187425 1\n C C16 1 0.958025 0.749894 0.137277 1\n C C17 1 0.875206 0.249987 0.212492 1\n C C18 1 0.375197 0.249997 0.262430 1\n C C19 1 0.624803 0.750003 0.237570 1\n C C20 1 0.124794 0.750013 0.287508 1\n C C21 1 0.041543 0.250009 0.262433 1\n C C22 1 0.541558 0.249984 0.212489 1\n C C23 1 0.458442 0.750016 0.287511 1\n C C24 1 0.958457 0.749991 0.237567 1\n C C25 1 0.874383 0.250048 0.312579 1\n C C26 1 0.374552 0.250110 0.362715 1\n C C27 1 0.625538 0.750054 0.337668 1\n C C28 1 0.125230 0.750292 0.387811 1\n C C29 1 0.041975 0.250106 0.362723 1\n C C30 1 0.542289 0.250019 0.312575 1\n C C31 1 0.457833 0.750253 0.387817 1\n C C32 1 0.957664 0.750086 0.337668 1\n C C33 1 0.871318 0.250289 0.412905 1\n C C34 1 0.352845 0.250576 0.458662 1\n C C35 1 0.628253 0.750536 0.438007 1\n C C36 1 0.146345 0.751006 0.483778 1\n C C37 1 0.062757 0.250704 0.458726 1\n C C38 1 0.544931 0.250312 0.412899 1\n C C39 1 0.436570 0.750499 0.483788 1\n C C40 1 0.954496 0.750705 0.438011 1\n", "surface_energy": 4.445202181663986, "surface_energy_EV_PER_ANG2": 0.2774477103612093, "tasks": { "OUC": 975, "slab": 1200 } }, { "area_fraction": 0.008976206248707933, "initial_structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26817390\n_cell_length_b 7.60324560\n_cell_length_c 24.64622902\n_cell_angle_alpha 108.91433351\n_cell_angle_beta 90.00000594\n_cell_angle_gamma 89.99999650\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C40\n_cell_volume 756.632015405\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.976086 0.678548 0.068731 1\n C C2 1 0.494067 0.660606 0.021467 1\n C C3 1 0.005933 0.160606 0.021467 1\n C C4 1 0.523914 0.178548 0.068731 1\n C C5 1 0.302418 0.678441 0.068736 1\n C C6 1 0.783985 0.660761 0.021518 1\n C C7 1 0.197582 0.178441 0.068736 1\n C C8 1 0.716015 0.160761 0.021518 1\n C C9 1 0.973467 0.718567 0.172355 1\n C C10 1 0.473146 0.698224 0.120548 1\n C C11 1 0.026854 0.198224 0.120548 1\n C C12 1 0.526533 0.218567 0.172355 1\n C C13 1 0.305541 0.718545 0.172368 1\n C C14 1 0.805756 0.698135 0.120528 1\n C C15 1 0.194459 0.218545 0.172368 1\n C C16 1 0.694244 0.198135 0.120528 1\n C C17 1 0.972844 0.760591 0.275804 1\n C C18 1 0.472844 0.739409 0.224196 1\n C C19 1 0.027156 0.239409 0.224196 1\n C C20 1 0.527156 0.260591 0.275804 1\n C C21 1 0.306428 0.760604 0.275816 1\n C C22 1 0.806428 0.739396 0.224184 1\n C C23 1 0.193572 0.260604 0.275816 1\n C C24 1 0.693572 0.239396 0.224184 1\n C C25 1 0.973146 0.801776 0.379452 1\n C C26 1 0.473467 0.781433 0.327645 1\n C C27 1 0.026533 0.281433 0.327645 1\n C C28 1 0.526854 0.301776 0.379452 1\n C C29 1 0.305756 0.801865 0.379472 1\n C C30 1 0.805541 0.781455 0.327632 1\n C C31 1 0.194244 0.301865 0.379472 1\n C C32 1 0.694459 0.281455 0.327632 1\n C C33 1 0.994067 0.839394 0.478533 1\n C C34 1 0.476086 0.821452 0.431269 1\n C C35 1 0.023914 0.321452 0.431269 1\n C C36 1 0.505933 0.339394 0.478533 1\n C C37 1 0.283985 0.839239 0.478482 1\n C C38 1 0.802418 0.821559 0.431264 1\n C C39 1 0.216015 0.339239 0.478482 1\n C C40 1 0.697582 0.321559 0.431264 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26817390\n_cell_length_b 7.60324560\n_cell_length_c 24.64622902\n_cell_angle_alpha 108.91433351\n_cell_angle_beta 90.00000594\n_cell_angle_gamma 89.99999650\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C40\n_cell_volume 756.632015405\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.975626 0.677767 0.068691 1\n C C2 1 0.493727 0.658282 0.021305 1\n C C3 1 0.006273 0.158282 0.021305 1\n C C4 1 0.524374 0.177767 0.068691 1\n C C5 1 0.302006 0.677674 0.068686 1\n C C6 1 0.783686 0.658612 0.021379 1\n C C7 1 0.197994 0.177674 0.068686 1\n C C8 1 0.716314 0.158612 0.021379 1\n C C9 1 0.972893 0.719378 0.172384 1\n C C10 1 0.472576 0.698673 0.120563 1\n C C11 1 0.027424 0.198673 0.120563 1\n C C12 1 0.527107 0.219378 0.172384 1\n C C13 1 0.304961 0.719380 0.172388 1\n C C14 1 0.805137 0.698694 0.120572 1\n C C15 1 0.195039 0.219380 0.172388 1\n C C16 1 0.694863 0.198694 0.120572 1\n C C17 1 0.972141 0.760126 0.275797 1\n C C18 1 0.472141 0.739874 0.224203 1\n C C19 1 0.027859 0.239874 0.224203 1\n C C20 1 0.527859 0.260126 0.275797 1\n C C21 1 0.305775 0.760146 0.275797 1\n C C22 1 0.805775 0.739854 0.224203 1\n C C23 1 0.194225 0.260146 0.275797 1\n C C24 1 0.694225 0.239854 0.224203 1\n C C25 1 0.972576 0.801327 0.379437 1\n C C26 1 0.472893 0.780622 0.327616 1\n C C27 1 0.027107 0.280622 0.327616 1\n C C28 1 0.527424 0.301327 0.379437 1\n C C29 1 0.305137 0.801306 0.379428 1\n C C30 1 0.804961 0.780620 0.327612 1\n C C31 1 0.194863 0.301306 0.379428 1\n C C32 1 0.695039 0.280620 0.327612 1\n C C33 1 0.993727 0.841718 0.478695 1\n C C34 1 0.475626 0.822233 0.431309 1\n C C35 1 0.024374 0.322233 0.431309 1\n C C36 1 0.506273 0.341718 0.478695 1\n C C37 1 0.283686 0.841388 0.478621 1\n C C38 1 0.802006 0.822326 0.431314 1\n C C39 1 0.216314 0.341388 0.478621 1\n C C40 1 0.697994 0.322326 0.431314 1\n", "surface_energy": 4.250872373952678, "surface_energy_EV_PER_ANG2": 0.26531859721831647, "tasks": { "OUC": 984, "slab": 1243 } } ], "weighted_surface_energy": 0.019117337583704774, "weighted_surface_energy_EV_PER_ANG2": 0.0011932104151932404 }, { "e_above_hull": 0, "material_id": "mp-123", "polymorph": 0, "pretty_formula": "Nd", "shape_factor": 5.161908273304605, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.04663661890836211, "surfaces": [ { "area_fraction": 0.07100015047271763, "initial_structure": "# generated using pymatgen\ndata_Nd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.91667700\n_cell_length_b 6.42062400\n_cell_length_c 22.23746300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd\n_chemical_formula_sum Nd24\n_cell_volume 1701.44393997\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.000000 0.500000 0.083333 1\n Nd Nd2 1 0.000000 0.000000 0.000000 1\n Nd Nd3 1 0.500000 0.500000 0.083333 1\n Nd Nd4 1 0.500000 0.000000 0.000000 1\n Nd Nd5 1 0.750000 0.333348 0.000000 1\n Nd Nd6 1 0.750000 0.833348 0.083333 1\n Nd Nd7 1 0.250000 0.666652 0.000000 1\n Nd Nd8 1 0.250000 0.166652 0.083333 1\n Nd Nd9 1 0.000000 0.500000 0.250000 1\n Nd Nd10 1 0.000000 0.000000 0.166667 1\n Nd Nd11 1 0.500000 0.500000 0.250000 1\n Nd Nd12 1 0.500000 0.000000 0.166667 1\n Nd Nd13 1 0.750000 0.333348 0.166667 1\n Nd Nd14 1 0.750000 0.833348 0.250000 1\n Nd Nd15 1 0.250000 0.666652 0.166667 1\n Nd Nd16 1 0.250000 0.166652 0.250000 1\n Nd Nd17 1 0.000000 0.500000 0.416667 1\n Nd Nd18 1 0.000000 0.000000 0.333333 1\n Nd Nd19 1 0.500000 0.500000 0.416667 1\n Nd Nd20 1 0.500000 0.000000 0.333333 1\n Nd Nd21 1 0.750000 0.333348 0.333333 1\n Nd Nd22 1 0.750000 0.833348 0.416667 1\n Nd Nd23 1 0.250000 0.666652 0.333333 1\n Nd Nd24 1 0.250000 0.166652 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Nd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.91667700\n_cell_length_b 6.42062400\n_cell_length_c 22.23746300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd\n_chemical_formula_sum Nd24\n_cell_volume 1701.44393997\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.000000 0.500000 0.086875 1\n Nd Nd2 1 0.000000 0.000000 0.004028 1\n Nd Nd3 1 0.500000 0.500000 0.086875 1\n Nd Nd4 1 0.500000 0.000000 0.004028 1\n Nd Nd5 1 0.750000 0.367269 0.001402 1\n Nd Nd6 1 0.750000 0.849591 0.085420 1\n Nd Nd7 1 0.250000 0.632731 0.001402 1\n Nd Nd8 1 0.250000 0.150409 0.085420 1\n Nd Nd9 1 0.000000 0.500000 0.251712 1\n Nd Nd10 1 0.000000 0.000000 0.164955 1\n Nd Nd11 1 0.500000 0.500000 0.251712 1\n Nd Nd12 1 0.500000 0.000000 0.164955 1\n Nd Nd13 1 0.750000 0.350391 0.164655 1\n Nd Nd14 1 0.750000 0.850391 0.252012 1\n Nd Nd15 1 0.250000 0.649609 0.164655 1\n Nd Nd16 1 0.250000 0.149609 0.252012 1\n Nd Nd17 1 0.000000 0.500000 0.412639 1\n Nd Nd18 1 0.000000 0.000000 0.329791 1\n Nd Nd19 1 0.500000 0.500000 0.412639 1\n Nd Nd20 1 0.500000 0.000000 0.329791 1\n Nd Nd21 1 0.750000 0.349591 0.331246 1\n Nd Nd22 1 0.750000 0.867269 0.415265 1\n Nd Nd23 1 0.250000 0.650409 0.331246 1\n Nd Nd24 1 0.250000 0.132731 0.415265 1\n", "surface_energy": 0.8947697930891207, "surface_energy_EV_PER_ANG2": 0.05584714041061248, "tasks": { "OUC": 1599, "slab": 1610 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Nd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.91086800\n_cell_length_b 9.80801142\n_cell_length_c 22.24248000\n_cell_angle_alpha 79.10660495\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd\n_chemical_formula_sum Nd36\n_cell_volume 2551.58739988\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.000000 0.666667 0.111111 1\n Nd Nd2 1 0.000000 0.333333 0.055556 1\n Nd Nd3 1 0.000000 0.000000 0.000000 1\n Nd Nd4 1 0.500000 0.666667 0.111111 1\n Nd Nd5 1 0.500000 0.333333 0.055556 1\n Nd Nd6 1 0.500000 0.000000 0.000000 1\n Nd Nd7 1 0.750000 0.555556 0.037037 1\n Nd Nd8 1 0.750000 0.222222 0.148148 1\n Nd Nd9 1 0.750000 0.888889 0.092593 1\n Nd Nd10 1 0.250000 0.777778 0.018519 1\n Nd Nd11 1 0.250000 0.444444 0.129630 1\n Nd Nd12 1 0.250000 0.111111 0.074074 1\n Nd Nd13 1 0.000000 0.666667 0.277778 1\n Nd Nd14 1 0.000000 0.333333 0.222222 1\n Nd Nd15 1 0.000000 0.000000 0.166667 1\n Nd Nd16 1 0.500000 0.666667 0.277778 1\n Nd Nd17 1 0.500000 0.333333 0.222222 1\n Nd Nd18 1 0.500000 0.000000 0.166667 1\n Nd Nd19 1 0.750000 0.555556 0.203704 1\n Nd Nd20 1 0.750000 0.222222 0.314815 1\n Nd Nd21 1 0.750000 0.888889 0.259259 1\n Nd Nd22 1 0.250000 0.777778 0.185185 1\n Nd Nd23 1 0.250000 0.444444 0.296296 1\n Nd Nd24 1 0.250000 0.111111 0.240741 1\n Nd Nd25 1 0.000000 0.666667 0.444445 1\n Nd Nd26 1 0.000000 0.333333 0.388889 1\n Nd Nd27 1 0.000000 0.000000 0.333333 1\n Nd Nd28 1 0.500000 0.666667 0.444445 1\n Nd Nd29 1 0.500000 0.333333 0.388889 1\n Nd Nd30 1 0.500000 0.000000 0.333333 1\n Nd Nd31 1 0.750000 0.555556 0.370370 1\n Nd Nd32 1 0.750000 0.222222 0.481482 1\n Nd Nd33 1 0.750000 0.888889 0.425926 1\n Nd Nd34 1 0.250000 0.777778 0.351852 1\n Nd Nd35 1 0.250000 0.444444 0.462963 1\n Nd Nd36 1 0.250000 0.111111 0.407407 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Nd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.91086800\n_cell_length_b 9.80801142\n_cell_length_c 22.24248000\n_cell_angle_alpha 79.10660495\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd\n_chemical_formula_sum Nd36\n_cell_volume 2551.58739988\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.000967 0.658326 0.117940 1\n Nd Nd2 1 0.003940 0.337469 0.057267 1\n Nd Nd3 1 0.997472 0.966071 0.009933 1\n Nd Nd4 1 0.499033 0.658326 0.117940 1\n Nd Nd5 1 0.496060 0.337469 0.057267 1\n Nd Nd6 1 0.502528 0.966071 0.009933 1\n Nd Nd7 1 0.750000 0.598647 0.032813 1\n Nd Nd8 1 0.750000 0.234309 0.139134 1\n Nd Nd9 1 0.750000 0.886470 0.100068 1\n Nd Nd10 1 0.250000 0.738126 0.023747 1\n Nd Nd11 1 0.250000 0.433664 0.137062 1\n Nd Nd12 1 0.250000 0.099416 0.071123 1\n Nd Nd13 1 0.001970 0.666452 0.276984 1\n Nd Nd14 1 0.996664 0.325194 0.223352 1\n Nd Nd15 1 0.001823 0.004242 0.163740 1\n Nd Nd16 1 0.498030 0.666452 0.276984 1\n Nd Nd17 1 0.503336 0.325194 0.223352 1\n Nd Nd18 1 0.498177 0.004242 0.163740 1\n Nd Nd19 1 0.750000 0.559545 0.199307 1\n Nd Nd20 1 0.750000 0.228894 0.318634 1\n Nd Nd21 1 0.750000 0.906157 0.260029 1\n Nd Nd22 1 0.250000 0.774562 0.182695 1\n Nd Nd23 1 0.250000 0.434598 0.299985 1\n Nd Nd24 1 0.250000 0.100012 0.241728 1\n Nd Nd25 1 0.987956 0.654003 0.439406 1\n Nd Nd26 1 0.999044 0.329961 0.386658 1\n Nd Nd27 1 0.000172 0.991865 0.330676 1\n Nd Nd28 1 0.512044 0.654003 0.439406 1\n Nd Nd29 1 0.500956 0.329961 0.386658 1\n Nd Nd30 1 0.499828 0.991865 0.330676 1\n Nd Nd31 1 0.750000 0.572041 0.355591 1\n Nd Nd32 1 0.750000 0.345663 0.480289 1\n Nd Nd33 1 0.750000 0.910056 0.423293 1\n Nd Nd34 1 0.250000 0.769530 0.353969 1\n Nd Nd35 1 0.250000 0.436474 0.459262 1\n Nd Nd36 1 0.250000 0.104674 0.409362 1\n", "surface_energy": 0.9362662261961339, "surface_energy_EV_PER_ANG2": 0.058437144168189174, "tasks": { "OUC": 1595, "slab": 1625 } }, { "area_fraction": 0.001250281505731526, "initial_structure": "# generated using pymatgen\ndata_Nd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.80497493\n_cell_length_b 12.49154639\n_cell_length_c 22.23299300\n_cell_angle_alpha 98.52959380\n_cell_angle_beta 79.10789721\n_cell_angle_gamma 77.03263062\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd\n_chemical_formula_sum Nd36\n_cell_volume 2553.55273892\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.000000 0.000000 0.000000 1\n Nd Nd2 1 0.333333 0.000000 0.055556 1\n Nd Nd3 1 0.666667 0.000000 0.111111 1\n Nd Nd4 1 0.833333 0.500000 0.055556 1\n Nd Nd5 1 0.166667 0.500000 0.111111 1\n Nd Nd6 1 0.500000 0.500000 0.000000 1\n Nd Nd7 1 0.027771 0.250002 0.101853 1\n Nd Nd8 1 0.361104 0.250002 0.157408 1\n Nd Nd9 1 0.694437 0.250002 0.046297 1\n Nd Nd10 1 0.638896 0.749998 0.009259 1\n Nd Nd11 1 0.972229 0.749998 0.064814 1\n Nd Nd12 1 0.305563 0.749998 0.120370 1\n Nd Nd13 1 0.000000 0.000000 0.166667 1\n Nd Nd14 1 0.333333 0.000000 0.222222 1\n Nd Nd15 1 0.666667 0.000000 0.277778 1\n Nd Nd16 1 0.833333 0.500000 0.222222 1\n Nd Nd17 1 0.166667 0.500000 0.277778 1\n Nd Nd18 1 0.500000 0.500000 0.166667 1\n Nd Nd19 1 0.027771 0.250002 0.268519 1\n Nd Nd20 1 0.361104 0.250002 0.324075 1\n Nd Nd21 1 0.694437 0.250002 0.212964 1\n Nd Nd22 1 0.638896 0.749998 0.175925 1\n Nd Nd23 1 0.972229 0.749998 0.231481 1\n Nd Nd24 1 0.305563 0.749998 0.287036 1\n Nd Nd25 1 0.000000 0.000000 0.333333 1\n Nd Nd26 1 0.333333 0.000000 0.388889 1\n Nd Nd27 1 0.666667 0.000000 0.444445 1\n Nd Nd28 1 0.833333 0.500000 0.388889 1\n Nd Nd29 1 0.166667 0.500000 0.444445 1\n Nd Nd30 1 0.500000 0.500000 0.333333 1\n Nd Nd31 1 0.027771 0.250002 0.435186 1\n Nd Nd32 1 0.361104 0.250002 0.490741 1\n Nd Nd33 1 0.694437 0.250002 0.379630 1\n Nd Nd34 1 0.638896 0.749998 0.342592 1\n Nd Nd35 1 0.972229 0.749998 0.398147 1\n Nd Nd36 1 0.305563 0.749998 0.453703 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Nd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.80497493\n_cell_length_b 12.49154639\n_cell_length_c 22.23299300\n_cell_angle_alpha 98.52959380\n_cell_angle_beta 79.10789721\n_cell_angle_gamma 77.03263062\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd\n_chemical_formula_sum Nd36\n_cell_volume 2553.55273892\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.976212 0.002508 0.012363 1\n Nd Nd2 1 0.331447 0.004654 0.059606 1\n Nd Nd3 1 0.659765 0.997622 0.115991 1\n Nd Nd4 1 0.821955 0.496170 0.053077 1\n Nd Nd5 1 0.170373 0.498677 0.116658 1\n Nd Nd6 1 0.482935 0.526085 0.010839 1\n Nd Nd7 1 0.016676 0.246286 0.101532 1\n Nd Nd8 1 0.354333 0.251089 0.163072 1\n Nd Nd9 1 0.662769 0.250450 0.048896 1\n Nd Nd10 1 0.652189 0.754393 0.012238 1\n Nd Nd11 1 0.975926 0.746122 0.068961 1\n Nd Nd12 1 0.305572 0.757190 0.122483 1\n Nd Nd13 1 0.999964 0.998175 0.166267 1\n Nd Nd14 1 0.327788 0.999511 0.222812 1\n Nd Nd15 1 0.665848 0.999909 0.276814 1\n Nd Nd16 1 0.836803 0.497752 0.218384 1\n Nd Nd17 1 0.159403 0.503354 0.281125 1\n Nd Nd18 1 0.501898 0.500692 0.166032 1\n Nd Nd19 1 0.015859 0.254024 0.270208 1\n Nd Nd20 1 0.356881 0.246377 0.323148 1\n Nd Nd21 1 0.693229 0.248195 0.208350 1\n Nd Nd22 1 0.647448 0.744324 0.171730 1\n Nd Nd23 1 0.981508 0.748508 0.234082 1\n Nd Nd24 1 0.314082 0.748323 0.290168 1\n Nd Nd25 1 0.997686 0.999299 0.331830 1\n Nd Nd26 1 0.334702 0.996543 0.385079 1\n Nd Nd27 1 0.659467 0.999607 0.436933 1\n Nd Nd28 1 0.824117 0.513628 0.391718 1\n Nd Nd29 1 0.169227 0.495439 0.436361 1\n Nd Nd30 1 0.501987 0.491776 0.331233 1\n Nd Nd31 1 0.033737 0.251207 0.433307 1\n Nd Nd32 1 0.371614 0.253641 0.477031 1\n Nd Nd33 1 0.699318 0.242928 0.376688 1\n Nd Nd34 1 0.647469 0.749273 0.335717 1\n Nd Nd35 1 0.991171 0.751498 0.399866 1\n Nd Nd36 1 0.358644 0.734770 0.449404 1\n", "surface_energy": 0.9350785002914928, "surface_energy_EV_PER_ANG2": 0.058363012144647335, "tasks": { "OUC": 1602, "slab": 1629 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Nd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.70707961\n_cell_length_b 11.91086800\n_cell_length_c 29.65663686\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99999299\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd\n_chemical_formula_sum Nd16\n_cell_volume 1134.03872664\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.000000 0.000000 0.000000 1\n Nd Nd2 1 0.000000 0.500000 0.000000 1\n Nd Nd3 1 0.666667 0.250000 0.041667 1\n Nd Nd4 1 0.333333 0.750000 0.083333 1\n Nd Nd5 1 0.000000 0.000000 0.125000 1\n Nd Nd6 1 0.000000 0.500000 0.125000 1\n Nd Nd7 1 0.666667 0.250000 0.166667 1\n Nd Nd8 1 0.333333 0.750000 0.208333 1\n Nd Nd9 1 0.000000 0.000000 0.250000 1\n Nd Nd10 1 0.000000 0.500000 0.250000 1\n Nd Nd11 1 0.666667 0.250000 0.291667 1\n Nd Nd12 1 0.333333 0.750000 0.333333 1\n Nd Nd13 1 0.000000 0.000000 0.375000 1\n Nd Nd14 1 0.000000 0.500000 0.375000 1\n Nd Nd15 1 0.666667 0.250000 0.416667 1\n Nd Nd16 1 0.333333 0.750000 0.458333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Nd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.70707961\n_cell_length_b 11.91086800\n_cell_length_c 29.65663686\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99999299\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd\n_chemical_formula_sum Nd16\n_cell_volume 1134.03872664\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.026370 0.002591 0.006592 1\n Nd Nd2 1 0.026370 0.497409 0.006592 1\n Nd Nd3 1 0.682096 0.250000 0.045524 1\n Nd Nd4 1 0.333154 0.750000 0.083288 1\n Nd Nd5 1 0.998084 0.999337 0.124521 1\n Nd Nd6 1 0.998084 0.500663 0.124521 1\n Nd Nd7 1 0.660603 0.250000 0.165151 1\n Nd Nd8 1 0.331920 0.750000 0.207980 1\n Nd Nd9 1 0.997360 0.002075 0.249340 1\n Nd Nd10 1 0.997360 0.497925 0.249340 1\n Nd Nd11 1 0.680459 0.250000 0.295115 1\n Nd Nd12 1 0.333716 0.750000 0.333429 1\n Nd Nd13 1 0.983638 0.999420 0.370909 1\n Nd Nd14 1 0.983638 0.500580 0.370909 1\n Nd Nd15 1 0.659280 0.250000 0.414820 1\n Nd Nd16 1 0.307868 0.750000 0.451967 1\n", "surface_energy": 0.9557064481051676, "surface_energy_EV_PER_ANG2": 0.05965050743877864, "tasks": { "OUC": 1585, "slab": 1598 } }, { "area_fraction": 0.03387458283132377, "initial_structure": "# generated using pymatgen\ndata_Nd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.80633828\n_cell_length_b 12.48742636\n_cell_length_c 22.23556500\n_cell_angle_alpha 81.46657348\n_cell_angle_beta 79.10815079\n_cell_angle_gamma 73.70674345\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd\n_chemical_formula_sum Nd36\n_cell_volume 2553.26779252\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.000000 0.000000 0.000000 1\n Nd Nd2 1 0.666667 0.000000 0.944445 1\n Nd Nd3 1 0.333333 0.000000 0.888889 1\n Nd Nd4 1 0.833333 0.500000 0.972222 1\n Nd Nd5 1 0.500000 0.500000 0.916667 1\n Nd Nd6 1 0.166667 0.500000 0.861111 1\n Nd Nd7 1 0.805570 0.249998 0.912036 1\n Nd Nd8 1 0.472236 0.249998 0.856480 1\n Nd Nd9 1 0.138903 0.249998 0.967592 1\n Nd Nd10 1 0.861097 0.750002 0.865742 1\n Nd Nd11 1 0.527764 0.750002 0.976853 1\n Nd Nd12 1 0.194430 0.750002 0.921297 1\n Nd Nd13 1 0.000000 0.000000 0.833333 1\n Nd Nd14 1 0.666667 0.000000 0.777778 1\n Nd Nd15 1 0.333333 0.000000 0.722222 1\n Nd Nd16 1 0.833333 0.500000 0.805555 1\n Nd Nd17 1 0.500000 0.500000 0.750000 1\n Nd Nd18 1 0.166667 0.500000 0.694445 1\n Nd Nd19 1 0.805570 0.249998 0.745369 1\n Nd Nd20 1 0.472236 0.249998 0.689814 1\n Nd Nd21 1 0.138903 0.249998 0.800925 1\n Nd Nd22 1 0.861097 0.750002 0.699075 1\n Nd Nd23 1 0.527764 0.750002 0.810186 1\n Nd Nd24 1 0.194430 0.750002 0.754631 1\n Nd Nd25 1 0.000000 0.000000 0.666667 1\n Nd Nd26 1 0.666667 0.000000 0.611111 1\n Nd Nd27 1 0.333333 0.000000 0.555555 1\n Nd Nd28 1 0.833333 0.500000 0.638889 1\n Nd Nd29 1 0.500000 0.500000 0.583333 1\n Nd Nd30 1 0.166667 0.500000 0.527778 1\n Nd Nd31 1 0.805570 0.249998 0.578703 1\n Nd Nd32 1 0.472236 0.249998 0.523147 1\n Nd Nd33 1 0.138903 0.249998 0.634258 1\n Nd Nd34 1 0.861097 0.750002 0.532408 1\n Nd Nd35 1 0.527764 0.750002 0.643520 1\n Nd Nd36 1 0.194430 0.750002 0.587964 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Nd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.80633828\n_cell_length_b 12.48742636\n_cell_length_c 22.23556500\n_cell_angle_alpha 81.46657348\n_cell_angle_beta 79.10815079\n_cell_angle_gamma 73.70674345\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd\n_chemical_formula_sum Nd36\n_cell_volume 2553.26779252\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.028774 0.007645 0.988468 1\n Nd Nd2 1 0.666613 0.002997 0.939791 1\n Nd Nd3 1 0.338577 0.998690 0.883073 1\n Nd Nd4 1 0.842934 0.509493 0.966175 1\n Nd Nd5 1 0.500237 0.497131 0.919656 1\n Nd Nd6 1 0.165706 0.499243 0.855597 1\n Nd Nd7 1 0.818207 0.250258 0.913690 1\n Nd Nd8 1 0.479890 0.251169 0.849573 1\n Nd Nd9 1 0.170748 0.250440 0.962403 1\n Nd Nd10 1 0.854804 0.753135 0.865449 1\n Nd Nd11 1 0.510511 0.756100 0.973881 1\n Nd Nd12 1 0.188761 0.746919 0.920689 1\n Nd Nd13 1 0.001175 0.999018 0.833828 1\n Nd Nd14 1 0.671817 0.998636 0.776373 1\n Nd Nd15 1 0.338538 0.002339 0.721578 1\n Nd Nd16 1 0.826703 0.499012 0.810386 1\n Nd Nd17 1 0.499013 0.501722 0.750989 1\n Nd Nd18 1 0.169224 0.502476 0.692218 1\n Nd Nd19 1 0.812666 0.248006 0.746834 1\n Nd Nd20 1 0.485555 0.253442 0.685249 1\n Nd Nd21 1 0.144259 0.249777 0.803319 1\n Nd Nd22 1 0.850462 0.748315 0.697321 1\n Nd Nd23 1 0.518270 0.745891 0.814515 1\n Nd Nd24 1 0.184498 0.750877 0.752139 1\n Nd Nd25 1 0.002119 0.998077 0.667396 1\n Nd Nd26 1 0.667661 0.997915 0.613137 1\n Nd Nd27 1 0.336804 0.002573 0.561525 1\n Nd Nd28 1 0.830257 0.495511 0.647368 1\n Nd Nd29 1 0.499057 0.509629 0.580688 1\n Nd Nd30 1 0.153522 0.489418 0.537765 1\n Nd Nd31 1 0.814154 0.255871 0.576489 1\n Nd Nd32 1 0.472695 0.250804 0.531150 1\n Nd Nd33 1 0.140753 0.247176 0.638709 1\n Nd Nd34 1 0.824405 0.729541 0.538071 1\n Nd Nd35 1 0.516857 0.752000 0.648930 1\n Nd Nd36 1 0.173770 0.748753 0.585576 1\n", "surface_energy": 0.9108179997972321, "surface_energy_EV_PER_ANG2": 0.05684879073485086, "tasks": { "OUC": 1600, "slab": 1626 } }, { "area_fraction": 0.2283219157445373, "initial_structure": "# generated using pymatgen\ndata_Nd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.70707961\n_cell_length_b 3.70707961\n_cell_length_c 23.82173600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999299\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd\n_chemical_formula_sum Nd4\n_cell_volume 283.509681661\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.000000 0.000000 0.000000 1\n Nd Nd2 1 0.000000 0.000000 0.250000 1\n Nd Nd3 1 0.333333 0.666667 0.125000 1\n Nd Nd4 1 0.666667 0.333333 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Nd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.70707961\n_cell_length_b 3.70707961\n_cell_length_c 23.82173600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999299\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd\n_chemical_formula_sum Nd4\n_cell_volume 283.509681661\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.000000 -0.000000 0.003602 1\n Nd Nd2 1 0.000000 -0.000000 0.252797 1\n Nd Nd3 1 0.333333 0.666667 0.122802 1\n Nd Nd4 1 0.666667 0.333333 0.370799 1\n", "surface_energy": 0.8188078199148557, "surface_energy_EV_PER_ANG2": 0.05110596674281989, "tasks": { "OUC": 1566, "slab": 1582 } }, { "area_fraction": 0.34622159319776563, "initial_structure": "# generated using pymatgen\ndata_Nd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.70369665\n_cell_length_b 12.49993403\n_cell_length_c 29.62957382\n_cell_angle_alpha 107.23534523\n_cell_angle_beta 119.99998553\n_cell_angle_gamma 81.48035303\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd\n_chemical_formula_sum Nd16\n_cell_volume 1134.6087988\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.000000 0.000000 0.000000 1\n Nd Nd2 1 0.000000 0.500000 0.062500 1\n Nd Nd3 1 0.666667 0.250000 0.072917 1\n Nd Nd4 1 0.333333 0.750000 0.052083 1\n Nd Nd5 1 0.000000 0.000000 0.125000 1\n Nd Nd6 1 0.000000 0.500000 0.187500 1\n Nd Nd7 1 0.666667 0.250000 0.197917 1\n Nd Nd8 1 0.333333 0.750000 0.177083 1\n Nd Nd9 1 0.000000 0.000000 0.250000 1\n Nd Nd10 1 0.000000 0.500000 0.312500 1\n Nd Nd11 1 0.666667 0.250000 0.322917 1\n Nd Nd12 1 0.333333 0.750000 0.302083 1\n Nd Nd13 1 0.000000 0.000000 0.375000 1\n Nd Nd14 1 0.000000 0.500000 0.437500 1\n Nd Nd15 1 0.666667 0.250000 0.447917 1\n Nd Nd16 1 0.333333 0.750000 0.427083 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Nd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.70369665\n_cell_length_b 12.49993403\n_cell_length_c 29.62957382\n_cell_angle_alpha 107.23534523\n_cell_angle_beta 119.99998553\n_cell_angle_gamma 81.48035303\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd\n_chemical_formula_sum Nd16\n_cell_volume 1134.6087988\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.033627 0.011132 0.009798 1\n Nd Nd2 1 0.008593 0.499555 0.064593 1\n Nd Nd3 1 0.691551 0.250111 0.079152 1\n Nd Nd4 1 0.336348 0.752859 0.053194 1\n Nd Nd5 1 0.000746 0.996627 0.124765 1\n Nd Nd6 1 0.990322 0.500400 0.185131 1\n Nd Nd7 1 0.665885 0.250245 0.197752 1\n Nd Nd8 1 0.325538 0.748100 0.174897 1\n Nd Nd9 1 0.000056 0.000867 0.250122 1\n Nd Nd10 1 0.007346 0.500101 0.314349 1\n Nd Nd11 1 0.671821 0.249609 0.324157 1\n Nd Nd12 1 0.333978 0.749256 0.302151 1\n Nd Nd13 1 0.982270 0.997490 0.370254 1\n Nd Nd14 1 0.986091 0.498980 0.433895 1\n Nd Nd15 1 0.646376 0.247453 0.442526 1\n Nd Nd16 1 0.319452 0.747215 0.423265 1\n", "surface_energy": 0.8625597099078763, "surface_energy_EV_PER_ANG2": 0.05383674505310928, "tasks": { "OUC": 1590, "slab": 1604 } }, { "area_fraction": 0.0018156367531627362, "initial_structure": "# generated using pymatgen\ndata_Nd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.41629400\n_cell_length_b 12.50466447\n_cell_length_c 22.23137400\n_cell_angle_alpha 98.51995374\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.13419353\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd\n_chemical_formula_sum Nd24\n_cell_volume 1703.6275209\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.000000 0.000000 0.000000 1\n Nd Nd2 1 0.500000 0.000000 0.083333 1\n Nd Nd3 1 0.750000 0.500000 0.041667 1\n Nd Nd4 1 0.250000 0.500000 0.125000 1\n Nd Nd5 1 0.041659 0.250000 0.104167 1\n Nd Nd6 1 0.541659 0.250000 0.020833 1\n Nd Nd7 1 0.458341 0.750000 0.145833 1\n Nd Nd8 1 0.958341 0.750000 0.062500 1\n Nd Nd9 1 0.000000 0.000000 0.166667 1\n Nd Nd10 1 0.500000 0.000000 0.250000 1\n Nd Nd11 1 0.750000 0.500000 0.208333 1\n Nd Nd12 1 0.250000 0.500000 0.291667 1\n Nd Nd13 1 0.041659 0.250000 0.270833 1\n Nd Nd14 1 0.541659 0.250000 0.187500 1\n Nd Nd15 1 0.458341 0.750000 0.312500 1\n Nd Nd16 1 0.958341 0.750000 0.229167 1\n Nd Nd17 1 0.000000 0.000000 0.333333 1\n Nd Nd18 1 0.500000 0.000000 0.416667 1\n Nd Nd19 1 0.750000 0.500000 0.375000 1\n Nd Nd20 1 0.250000 0.500000 0.458333 1\n Nd Nd21 1 0.041659 0.250000 0.437500 1\n Nd Nd22 1 0.541659 0.250000 0.354167 1\n Nd Nd23 1 0.458341 0.750000 0.479167 1\n Nd Nd24 1 0.958341 0.750000 0.395833 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Nd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.41629400\n_cell_length_b 12.50466447\n_cell_length_c 22.23137400\n_cell_angle_alpha 98.51995374\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.13419353\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd\n_chemical_formula_sum Nd24\n_cell_volume 1703.6275209\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.985909 0.030661 0.011166 1\n Nd Nd2 1 0.510001 0.995393 0.084726 1\n Nd Nd3 1 0.751813 0.493309 0.045572 1\n Nd Nd4 1 0.254186 0.499252 0.128255 1\n Nd Nd5 1 0.030295 0.255200 0.111959 1\n Nd Nd6 1 0.494061 0.251764 0.024057 1\n Nd Nd7 1 0.474715 0.747610 0.145014 1\n Nd Nd8 1 0.996494 0.750637 0.060670 1\n Nd Nd9 1 0.004024 0.998577 0.166726 1\n Nd Nd10 1 0.506653 0.998833 0.250889 1\n Nd Nd11 1 0.749819 0.500113 0.207153 1\n Nd Nd12 1 0.247952 0.501304 0.292381 1\n Nd Nd13 1 0.026130 0.249346 0.274701 1\n Nd Nd14 1 0.532263 0.246450 0.185449 1\n Nd Nd15 1 0.476502 0.750363 0.312068 1\n Nd Nd16 1 0.972485 0.750450 0.226171 1\n Nd Nd17 1 0.013344 0.998131 0.332804 1\n Nd Nd18 1 0.510864 0.002165 0.414238 1\n Nd Nd19 1 0.751724 0.497983 0.369244 1\n Nd Nd20 1 0.243168 0.498214 0.452912 1\n Nd Nd21 1 0.005623 0.251078 0.436913 1\n Nd Nd22 1 0.527100 0.248336 0.352448 1\n Nd Nd23 1 0.471875 0.737863 0.470429 1\n Nd Nd24 1 0.963000 0.746968 0.394055 1\n", "surface_energy": 0.9351529305986606, "surface_energy_EV_PER_ANG2": 0.05836765771923792, "tasks": { "OUC": 1601, "slab": 1619 } }, { "area_fraction": 0.003061999463838872, "initial_structure": "# generated using pymatgen\ndata_Nd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.41821900\n_cell_length_b 24.13488662\n_cell_length_c 22.24087700\n_cell_angle_alpha 94.40428808\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 82.35900243\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd\n_chemical_formula_sum Nd48\n_cell_volume 3404.32235893\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.750000 0.500000 0.041667 1\n Nd Nd2 1 0.000000 0.000000 0.000000 1\n Nd Nd3 1 0.500000 0.000000 0.083333 1\n Nd Nd4 1 0.250000 0.500000 0.125000 1\n Nd Nd5 1 0.625000 0.750000 0.062500 1\n Nd Nd6 1 0.875000 0.250000 0.020833 1\n Nd Nd7 1 0.375000 0.250000 0.104167 1\n Nd Nd8 1 0.125000 0.750000 0.145833 1\n Nd Nd9 1 0.854159 0.625000 0.135417 1\n Nd Nd10 1 0.104159 0.125000 0.093750 1\n Nd Nd11 1 0.604159 0.125000 0.010417 1\n Nd Nd12 1 0.354159 0.625000 0.052083 1\n Nd Nd13 1 0.395841 0.875000 0.156250 1\n Nd Nd14 1 0.645841 0.375000 0.114583 1\n Nd Nd15 1 0.145841 0.375000 0.031250 1\n Nd Nd16 1 0.895841 0.875000 0.072917 1\n Nd Nd17 1 0.750000 0.500000 0.208333 1\n Nd Nd18 1 0.000000 0.000000 0.166667 1\n Nd Nd19 1 0.500000 0.000000 0.250000 1\n Nd Nd20 1 0.250000 0.500000 0.291667 1\n Nd Nd21 1 0.625000 0.750000 0.229167 1\n Nd Nd22 1 0.875000 0.250000 0.187500 1\n Nd Nd23 1 0.375000 0.250000 0.270833 1\n Nd Nd24 1 0.125000 0.750000 0.312500 1\n Nd Nd25 1 0.854159 0.625000 0.302083 1\n Nd Nd26 1 0.104159 0.125000 0.260417 1\n Nd Nd27 1 0.604159 0.125000 0.177083 1\n Nd Nd28 1 0.354159 0.625000 0.218750 1\n Nd Nd29 1 0.395841 0.875000 0.322917 1\n Nd Nd30 1 0.645841 0.375000 0.281250 1\n Nd Nd31 1 0.145841 0.375000 0.197917 1\n Nd Nd32 1 0.895841 0.875000 0.239583 1\n Nd Nd33 1 0.750000 0.500000 0.375000 1\n Nd Nd34 1 0.000000 0.000000 0.333333 1\n Nd Nd35 1 0.500000 0.000000 0.416667 1\n Nd Nd36 1 0.250000 0.500000 0.458333 1\n Nd Nd37 1 0.625000 0.750000 0.395833 1\n Nd Nd38 1 0.875000 0.250000 0.354167 1\n Nd Nd39 1 0.375000 0.250000 0.437500 1\n Nd Nd40 1 0.125000 0.750000 0.479167 1\n Nd Nd41 1 0.854159 0.625000 0.468750 1\n Nd Nd42 1 0.104159 0.125000 0.427083 1\n Nd Nd43 1 0.604159 0.125000 0.343750 1\n Nd Nd44 1 0.354159 0.625000 0.385417 1\n Nd Nd45 1 0.395841 0.875000 0.489583 1\n Nd Nd46 1 0.645841 0.375000 0.447917 1\n Nd Nd47 1 0.145841 0.375000 0.364583 1\n Nd Nd48 1 0.895841 0.875000 0.406250 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Nd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.41821900\n_cell_length_b 24.13488662\n_cell_length_c 22.24087700\n_cell_angle_alpha 94.40428808\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 82.35900243\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd\n_chemical_formula_sum Nd48\n_cell_volume 3404.32235893\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.751840 0.498729 0.044952 1\n Nd Nd2 1 0.992719 0.016942 0.009909 1\n Nd Nd3 1 0.507862 0.998562 0.085104 1\n Nd Nd4 1 0.251308 0.499270 0.128255 1\n Nd Nd5 1 0.621338 0.747776 0.065117 1\n Nd Nd6 1 0.880122 0.249758 0.027127 1\n Nd Nd7 1 0.379356 0.250468 0.109910 1\n Nd Nd8 1 0.125621 0.749886 0.147652 1\n Nd Nd9 1 0.837989 0.623875 0.136736 1\n Nd Nd10 1 0.094320 0.129079 0.102505 1\n Nd Nd11 1 0.557992 0.128069 0.014654 1\n Nd Nd12 1 0.318759 0.623523 0.052543 1\n Nd Nd13 1 0.412283 0.874177 0.155230 1\n Nd Nd14 1 0.664330 0.375130 0.117655 1\n Nd Nd15 1 0.187008 0.374392 0.032685 1\n Nd Nd16 1 0.933028 0.876419 0.070536 1\n Nd Nd17 1 0.749876 0.499902 0.206593 1\n Nd Nd18 1 0.003714 0.000052 0.166334 1\n Nd Nd19 1 0.504208 0.999656 0.251071 1\n Nd Nd20 1 0.249878 0.499374 0.292772 1\n Nd Nd21 1 0.625534 0.749070 0.225489 1\n Nd Nd22 1 0.875624 0.251052 0.188667 1\n Nd Nd23 1 0.376646 0.249480 0.273827 1\n Nd Nd24 1 0.122138 0.750917 0.312277 1\n Nd Nd25 1 0.837014 0.624334 0.302926 1\n Nd Nd26 1 0.088508 0.125270 0.265527 1\n Nd Nd27 1 0.595444 0.123971 0.175868 1\n Nd Nd28 1 0.335576 0.624546 0.215927 1\n Nd Nd29 1 0.413429 0.874745 0.322164 1\n Nd Nd30 1 0.662505 0.375243 0.283721 1\n Nd Nd31 1 0.163116 0.374890 0.195973 1\n Nd Nd32 1 0.909678 0.875540 0.236228 1\n Nd Nd33 1 0.749991 0.500020 0.371094 1\n Nd Nd34 1 0.010458 0.999304 0.332897 1\n Nd Nd35 1 0.508487 0.000944 0.414009 1\n Nd Nd36 1 0.248971 0.499583 0.454077 1\n Nd Nd37 1 0.625431 0.747700 0.388206 1\n Nd Nd38 1 0.875791 0.250790 0.352351 1\n Nd Nd39 1 0.376741 0.250627 0.434694 1\n Nd Nd40 1 0.114272 0.747624 0.472714 1\n Nd Nd41 1 0.816385 0.623643 0.466277 1\n Nd Nd42 1 0.069338 0.126401 0.427808 1\n Nd Nd43 1 0.591710 0.124489 0.343281 1\n Nd Nd44 1 0.334044 0.624154 0.381904 1\n Nd Nd45 1 0.408009 0.866811 0.480862 1\n Nd Nd46 1 0.680302 0.375878 0.447022 1\n Nd Nd47 1 0.162683 0.375027 0.362582 1\n Nd Nd48 1 0.898622 0.872908 0.404291 1\n", "surface_energy": 0.9157131496552259, "surface_energy_EV_PER_ANG2": 0.05715432197155761, "tasks": { "OUC": 1603, "slab": 1650 } }, { "area_fraction": 0.11223560823760152, "initial_structure": "# generated using pymatgen\ndata_Nd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.70681169\n_cell_length_b 24.13488281\n_cell_length_c 25.67288820\n_cell_angle_alpha 97.64100147\n_cell_angle_beta 89.99999440\n_cell_angle_gamma 85.59571238\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd\n_chemical_formula_sum Nd32\n_cell_volume 2269.54823617\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.000000 0.000000 0.000000 1\n Nd Nd2 1 0.750000 0.500000 0.062500 1\n Nd Nd3 1 0.500000 0.000000 0.125000 1\n Nd Nd4 1 0.250000 0.500000 0.187500 1\n Nd Nd5 1 0.875000 0.250000 0.031250 1\n Nd Nd6 1 0.625000 0.750000 0.093750 1\n Nd Nd7 1 0.375000 0.250000 0.156250 1\n Nd Nd8 1 0.125000 0.750000 0.218750 1\n Nd Nd9 1 0.437500 0.125000 0.057289 1\n Nd Nd10 1 0.187500 0.625000 0.119789 1\n Nd Nd11 1 0.937500 0.125000 0.182289 1\n Nd Nd12 1 0.687500 0.625000 0.244789 1\n Nd Nd13 1 0.812500 0.375000 0.130211 1\n Nd Nd14 1 0.562500 0.875000 0.192711 1\n Nd Nd15 1 0.312500 0.375000 0.005211 1\n Nd Nd16 1 0.062500 0.875000 0.067711 1\n Nd Nd17 1 0.000000 0.000000 0.250000 1\n Nd Nd18 1 0.750000 0.500000 0.312500 1\n Nd Nd19 1 0.500000 0.000000 0.375000 1\n Nd Nd20 1 0.250000 0.500000 0.437500 1\n Nd Nd21 1 0.875000 0.250000 0.281250 1\n Nd Nd22 1 0.625000 0.750000 0.343750 1\n Nd Nd23 1 0.375000 0.250000 0.406250 1\n Nd Nd24 1 0.125000 0.750000 0.468750 1\n Nd Nd25 1 0.437500 0.125000 0.307289 1\n Nd Nd26 1 0.187500 0.625000 0.369789 1\n Nd Nd27 1 0.937500 0.125000 0.432289 1\n Nd Nd28 1 0.687500 0.625000 0.494789 1\n Nd Nd29 1 0.812500 0.375000 0.380211 1\n Nd Nd30 1 0.562500 0.875000 0.442711 1\n Nd Nd31 1 0.312500 0.375000 0.255211 1\n Nd Nd32 1 0.062500 0.875000 0.317711 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Nd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.70681169\n_cell_length_b 24.13488281\n_cell_length_c 25.67288820\n_cell_angle_alpha 97.64100147\n_cell_angle_beta 89.99999440\n_cell_angle_gamma 85.59571238\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd\n_chemical_formula_sum Nd32\n_cell_volume 2269.54823617\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.996916 0.006167 0.009390 1\n Nd Nd2 1 0.749959 0.500082 0.064350 1\n Nd Nd3 1 0.500901 0.998197 0.125154 1\n Nd Nd4 1 0.249965 0.500070 0.185315 1\n Nd Nd5 1 0.874282 0.251437 0.033186 1\n Nd Nd6 1 0.625760 0.748479 0.096176 1\n Nd Nd7 1 0.374716 0.250569 0.154230 1\n Nd Nd8 1 0.125382 0.749235 0.216364 1\n Nd Nd9 1 0.437348 0.125305 0.063978 1\n Nd Nd10 1 0.187624 0.624752 0.126001 1\n Nd Nd11 1 0.937392 0.125217 0.182253 1\n Nd Nd12 1 0.687675 0.624649 0.245356 1\n Nd Nd13 1 0.812459 0.375082 0.129230 1\n Nd Nd14 1 0.563105 0.873790 0.189854 1\n Nd Nd15 1 0.312183 0.375634 0.011010 1\n Nd Nd16 1 0.061832 0.876336 0.068274 1\n Nd Nd17 1 0.999998 0.000005 0.250189 1\n Nd Nd18 1 0.750248 0.499505 0.314952 1\n Nd Nd19 1 0.500439 0.999122 0.370481 1\n Nd Nd20 1 0.250347 0.499305 0.436263 1\n Nd Nd21 1 0.875330 0.249339 0.283853 1\n Nd Nd22 1 0.624504 0.750992 0.345828 1\n Nd Nd23 1 0.375487 0.249026 0.404838 1\n Nd Nd24 1 0.124722 0.750557 0.464999 1\n Nd Nd25 1 0.437866 0.124268 0.308892 1\n Nd Nd26 1 0.187320 0.625360 0.370080 1\n Nd Nd27 1 0.937928 0.124143 0.427914 1\n Nd Nd28 1 0.687912 0.624176 0.487299 1\n Nd Nd29 1 0.812738 0.374525 0.373496 1\n Nd Nd30 1 0.562477 0.875047 0.438779 1\n Nd Nd31 1 0.312634 0.374732 0.254593 1\n Nd Nd32 1 0.062551 0.874898 0.317424 1\n", "surface_energy": 0.8610337769075094, "surface_energy_EV_PER_ANG2": 0.05374150380202226, "tasks": { "OUC": 1594, "slab": 1623 } }, { "area_fraction": 0.17847575168836574, "initial_structure": "# generated using pymatgen\ndata_Nd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.70490985\n_cell_length_b 14.04807949\n_cell_length_c 25.66309493\n_cell_angle_alpha 117.17443988\n_cell_angle_beta 89.99999484\n_cell_angle_gamma 74.70845562\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd\n_chemical_formula_sum Nd16\n_cell_volume 1134.83621512\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.000000 0.000000 0.000000 1\n Nd Nd2 1 0.500000 0.000000 0.125000 1\n Nd Nd3 1 0.500000 0.500000 0.125000 1\n Nd Nd4 1 0.000000 0.500000 0.000000 1\n Nd Nd5 1 0.250000 0.250000 0.104167 1\n Nd Nd6 1 0.750000 0.250000 0.229167 1\n Nd Nd7 1 0.250000 0.750000 0.020833 1\n Nd Nd8 1 0.750000 0.750000 0.145833 1\n Nd Nd9 1 0.000000 0.000000 0.250000 1\n Nd Nd10 1 0.500000 0.000000 0.375000 1\n Nd Nd11 1 0.500000 0.500000 0.375000 1\n Nd Nd12 1 0.000000 0.500000 0.250000 1\n Nd Nd13 1 0.250000 0.250000 0.354167 1\n Nd Nd14 1 0.750000 0.250000 0.479167 1\n Nd Nd15 1 0.250000 0.750000 0.270833 1\n Nd Nd16 1 0.750000 0.750000 0.395833 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Nd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.70490985\n_cell_length_b 14.04807949\n_cell_length_c 25.66309493\n_cell_angle_alpha 117.17443988\n_cell_angle_beta 89.99999484\n_cell_angle_gamma 74.70845562\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd\n_chemical_formula_sum Nd16\n_cell_volume 1134.83621512\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.007208 0.992792 0.004881 1\n Nd Nd2 1 0.507964 0.992036 0.120343 1\n Nd Nd3 1 0.490797 0.509203 0.140295 1\n Nd Nd4 1 0.017401 0.482599 0.018582 1\n Nd Nd5 1 0.252369 0.247631 0.092331 1\n Nd Nd6 1 0.750072 0.249928 0.216042 1\n Nd Nd7 1 0.263358 0.736642 0.026229 1\n Nd Nd8 1 0.757156 0.742844 0.148950 1\n Nd Nd9 1 0.008046 0.991954 0.245016 1\n Nd Nd10 1 0.476244 0.023756 0.376314 1\n Nd Nd11 1 0.507555 0.492445 0.378943 1\n Nd Nd12 1 0.994559 0.505441 0.261323 1\n Nd Nd13 1 0.266100 0.233900 0.332796 1\n Nd Nd14 1 0.705675 0.294325 0.456167 1\n Nd Nd15 1 0.241587 0.758413 0.282567 1\n Nd Nd16 1 0.753909 0.746091 0.399218 1\n", "surface_energy": 0.933040482253995, "surface_energy_EV_PER_ANG2": 0.058235809058022614, "tasks": { "OUC": 1575, "slab": 1608 } }, { "area_fraction": 0.023742480104955326, "initial_structure": "# generated using pymatgen\ndata_Nd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.41433916\n_cell_length_b 12.50456534\n_cell_length_c 22.24240818\n_cell_angle_alpha 107.24493575\n_cell_angle_beta 90.00000871\n_cell_angle_gamma 89.99999808\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd\n_chemical_formula_sum Nd24\n_cell_volume 1703.83166523\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.000000 0.000000 0.000000 1\n Nd Nd2 1 0.500000 0.000000 0.083333 1\n Nd Nd3 1 0.000000 0.500000 0.083333 1\n Nd Nd4 1 0.500000 0.500000 0.000000 1\n Nd Nd5 1 0.333316 0.750000 0.125000 1\n Nd Nd6 1 0.833316 0.750000 0.041667 1\n Nd Nd7 1 0.166684 0.250000 0.125000 1\n Nd Nd8 1 0.666684 0.250000 0.041667 1\n Nd Nd9 1 0.000000 0.000000 0.166667 1\n Nd Nd10 1 0.500000 0.000000 0.250000 1\n Nd Nd11 1 0.000000 0.500000 0.250000 1\n Nd Nd12 1 0.500000 0.500000 0.166667 1\n Nd Nd13 1 0.333316 0.750000 0.291667 1\n Nd Nd14 1 0.833316 0.750000 0.208333 1\n Nd Nd15 1 0.166684 0.250000 0.291667 1\n Nd Nd16 1 0.666684 0.250000 0.208333 1\n Nd Nd17 1 0.000000 0.000000 0.333333 1\n Nd Nd18 1 0.500000 0.000000 0.416667 1\n Nd Nd19 1 0.000000 0.500000 0.416667 1\n Nd Nd20 1 0.500000 0.500000 0.333333 1\n Nd Nd21 1 0.333316 0.750000 0.458333 1\n Nd Nd22 1 0.833316 0.750000 0.375000 1\n Nd Nd23 1 0.166684 0.250000 0.458333 1\n Nd Nd24 1 0.666684 0.250000 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Nd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.41433916\n_cell_length_b 12.50456534\n_cell_length_c 22.24240818\n_cell_angle_alpha 107.24493575\n_cell_angle_beta 90.00000871\n_cell_angle_gamma 89.99999808\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd\n_chemical_formula_sum Nd24\n_cell_volume 1703.83166523\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.016159 0.019840 0.011572 1\n Nd Nd2 1 0.511285 0.995682 0.086122 1\n Nd Nd3 1 0.988715 0.495682 0.086122 1\n Nd Nd4 1 0.483841 0.519840 0.011572 1\n Nd Nd5 1 0.339503 0.752461 0.128820 1\n Nd Nd6 1 0.869341 0.748903 0.041534 1\n Nd Nd7 1 0.160497 0.252461 0.128820 1\n Nd Nd8 1 0.630659 0.248903 0.041534 1\n Nd Nd9 1 0.006186 0.998183 0.165926 1\n Nd Nd10 1 0.510026 0.000797 0.251549 1\n Nd Nd11 1 0.989974 0.500797 0.251549 1\n Nd Nd12 1 0.493814 0.498183 0.165926 1\n Nd Nd13 1 0.349183 0.749022 0.292500 1\n Nd Nd14 1 0.841154 0.747436 0.205622 1\n Nd Nd15 1 0.150817 0.249022 0.292500 1\n Nd Nd16 1 0.658846 0.247436 0.205622 1\n Nd Nd17 1 0.012206 0.997002 0.329854 1\n Nd Nd18 1 0.522006 0.002629 0.413694 1\n Nd Nd19 1 0.977994 0.502629 0.413694 1\n Nd Nd20 1 0.487794 0.497002 0.329854 1\n Nd Nd21 1 0.341475 0.740999 0.449907 1\n Nd Nd22 1 0.832529 0.747046 0.372899 1\n Nd Nd23 1 0.158525 0.240999 0.449907 1\n Nd Nd24 1 0.667471 0.247046 0.372899 1\n", "surface_energy": 0.9617626628420234, "surface_energy_EV_PER_ANG2": 0.06002850664860704, "tasks": { "OUC": 1587, "slab": 1607 } } ], "weighted_surface_energy": 0.8716402413259625, "weighted_surface_energy_EV_PER_ANG2": 0.05440350727175553 }, { "e_above_hull": 0, "material_id": "mp-10658", "polymorph": 0, "pretty_formula": "Dy", "shape_factor": 5.311986577923149, "spacegroup": { "number": 166, "symbol": "R-3m" }, "surface_anisotropy": 0.014446268830708611, "surfaces": [ { "area_fraction": 0.06258011842135643, "initial_structure": "# generated using pymatgen\ndata_Dy\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.19043600\n_cell_length_b 8.80576307\n_cell_length_c 28.58008600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.55075822\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy30\n_cell_volume 1514.57482127\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1 0.500000 0.000000 0.218750 1\n Dy Dy2 1 0.000000 0.000000 0.281250 1\n Dy Dy3 1 0.222072 0.666219 0.281250 1\n Dy Dy4 1 0.722072 0.666219 0.218750 1\n Dy Dy5 1 0.777928 0.333781 0.281250 1\n Dy Dy6 1 0.277928 0.333781 0.218750 1\n Dy Dy7 1 0.500000 0.000000 0.343750 1\n Dy Dy8 1 0.000000 0.000000 0.406250 1\n Dy Dy9 1 0.222072 0.666219 0.406250 1\n Dy Dy10 1 0.722072 0.666219 0.343750 1\n Dy Dy11 1 0.777928 0.333781 0.406250 1\n Dy Dy12 1 0.277928 0.333781 0.343750 1\n Dy Dy13 1 0.500000 0.000000 0.468750 1\n Dy Dy14 1 0.000000 0.000000 0.531250 1\n Dy Dy15 1 0.222072 0.666219 0.531250 1\n Dy Dy16 1 0.722072 0.666219 0.468750 1\n Dy Dy17 1 0.777928 0.333781 0.531250 1\n Dy Dy18 1 0.277928 0.333781 0.468750 1\n Dy Dy19 1 0.500000 0.000000 0.593750 1\n Dy Dy20 1 0.000000 0.000000 0.656250 1\n Dy Dy21 1 0.222072 0.666219 0.656250 1\n Dy Dy22 1 0.722072 0.666219 0.593750 1\n Dy Dy23 1 0.777928 0.333781 0.656250 1\n Dy Dy24 1 0.277928 0.333781 0.593750 1\n Dy Dy25 1 0.500000 0.000000 0.718750 1\n Dy Dy26 1 0.000000 0.000000 0.781250 1\n Dy Dy27 1 0.222072 0.666219 0.781250 1\n Dy Dy28 1 0.722072 0.666219 0.718750 1\n Dy Dy29 1 0.777928 0.333781 0.781250 1\n Dy Dy30 1 0.277928 0.333781 0.718750 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Dy\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.19043600\n_cell_length_b 8.80576307\n_cell_length_c 28.58008600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.55075822\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy30\n_cell_volume 1514.57482127\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1 0.500000 0.000000 0.221827 1\n Dy Dy2 1 0.000000 0.000000 0.283452 1\n Dy Dy3 1 0.232769 0.666864 0.282207 1\n Dy Dy4 1 0.743888 0.660789 0.220147 1\n Dy Dy5 1 0.767231 0.333136 0.282207 1\n Dy Dy6 1 0.256112 0.339211 0.220147 1\n Dy Dy7 1 0.500000 0.000000 0.342221 1\n Dy Dy8 1 0.000000 0.000000 0.406480 1\n Dy Dy9 1 0.225961 0.666156 0.406107 1\n Dy Dy10 1 0.726492 0.665296 0.342261 1\n Dy Dy11 1 0.774039 0.333844 0.406107 1\n Dy Dy12 1 0.273508 0.334704 0.342261 1\n Dy Dy13 1 0.500000 0.000000 0.468713 1\n Dy Dy14 1 0.000000 0.000000 0.531287 1\n Dy Dy15 1 0.223818 0.666152 0.531192 1\n Dy Dy16 1 0.723818 0.666152 0.468808 1\n Dy Dy17 1 0.776182 0.333848 0.531192 1\n Dy Dy18 1 0.276182 0.333848 0.468808 1\n Dy Dy19 1 0.500000 0.000000 0.593520 1\n Dy Dy20 1 0.000000 0.000000 0.657779 1\n Dy Dy21 1 0.226492 0.665296 0.657739 1\n Dy Dy22 1 0.725961 0.666156 0.593893 1\n Dy Dy23 1 0.773508 0.334704 0.657739 1\n Dy Dy24 1 0.274039 0.333844 0.593893 1\n Dy Dy25 1 0.500000 0.000000 0.716548 1\n Dy Dy26 1 0.000000 0.000000 0.778173 1\n Dy Dy27 1 0.243888 0.660789 0.779853 1\n Dy Dy28 1 0.732769 0.666864 0.717793 1\n Dy Dy29 1 0.756112 0.339211 0.779853 1\n Dy Dy30 1 0.267231 0.333136 0.717793 1\n", "surface_energy": 1.0342992373209152, "surface_energy_EV_PER_ANG2": 0.06455588373611679, "tasks": { "OUC": 1652, "slab": 2257 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Dy\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 25.67857112\n_cell_length_b 9.45520831\n_cell_length_c 21.43827813\n_cell_angle_alpha 79.11730512\n_cell_angle_beta 89.99084174\n_cell_angle_gamma 89.99191108\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy81\n_cell_volume 5111.52294495\n_cell_formula_units_Z 81\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1 0.000000 0.666669 0.351852 1\n Dy Dy2 1 0.000000 0.333332 0.296296 1\n Dy Dy3 1 0.000000 0.000000 0.407407 1\n Dy Dy4 1 0.111271 0.555546 0.277779 1\n Dy Dy5 1 0.111271 0.222214 0.388890 1\n Dy Dy6 1 0.111272 0.888880 0.333334 1\n Dy Dy7 1 0.888729 0.777786 0.259258 1\n Dy Dy8 1 0.888729 0.444455 0.370369 1\n Dy Dy9 1 0.888728 0.111120 0.314814 1\n Dy Dy10 1 0.666667 0.777777 0.259259 1\n Dy Dy11 1 0.666667 0.444445 0.370370 1\n Dy Dy12 1 0.666667 0.111111 0.314815 1\n Dy Dy13 1 0.777938 0.666657 0.351854 1\n Dy Dy14 1 0.777938 0.333325 0.296297 1\n Dy Dy15 1 0.777937 0.999991 0.407409 1\n Dy Dy16 1 0.555396 0.555565 0.277776 1\n Dy Dy17 1 0.555396 0.222232 0.388888 1\n Dy Dy18 1 0.555395 0.888899 0.333332 1\n Dy Dy19 1 0.333333 0.555554 0.277778 1\n Dy Dy20 1 0.333333 0.222224 0.388889 1\n Dy Dy21 1 0.333333 0.888888 0.333333 1\n Dy Dy22 1 0.444604 0.777768 0.259261 1\n Dy Dy23 1 0.444604 0.444435 0.370372 1\n Dy Dy24 1 0.444605 0.111101 0.314816 1\n Dy Dy25 1 0.222061 0.666675 0.351851 1\n Dy Dy26 1 0.222062 0.333343 0.296294 1\n Dy Dy27 1 0.222062 0.000010 0.407406 1\n Dy Dy28 1 0.000000 0.666669 0.518519 1\n Dy Dy29 1 0.000000 0.333332 0.462963 1\n Dy Dy30 1 0.000000 0.000000 0.574074 1\n Dy Dy31 1 0.111271 0.555546 0.444445 1\n Dy Dy32 1 0.111271 0.222214 0.555557 1\n Dy Dy33 1 0.111272 0.888880 0.500001 1\n Dy Dy34 1 0.888729 0.777786 0.425925 1\n Dy Dy35 1 0.888729 0.444455 0.537036 1\n Dy Dy36 1 0.888728 0.111120 0.481481 1\n Dy Dy37 1 0.666667 0.777777 0.425926 1\n Dy Dy38 1 0.666667 0.444445 0.537036 1\n Dy Dy39 1 0.666667 0.111111 0.481482 1\n Dy Dy40 1 0.777938 0.666657 0.518521 1\n Dy Dy41 1 0.777938 0.333325 0.462963 1\n Dy Dy42 1 0.777937 0.999991 0.574075 1\n Dy Dy43 1 0.555396 0.555565 0.444443 1\n Dy Dy44 1 0.555396 0.222232 0.555554 1\n Dy Dy45 1 0.555395 0.888899 0.499998 1\n Dy Dy46 1 0.333333 0.555554 0.444445 1\n Dy Dy47 1 0.333333 0.222224 0.555555 1\n Dy Dy48 1 0.333333 0.888888 0.499999 1\n Dy Dy49 1 0.444604 0.777768 0.425927 1\n Dy Dy50 1 0.444604 0.444435 0.537039 1\n Dy Dy51 1 0.444605 0.111101 0.481483 1\n Dy Dy52 1 0.222061 0.666675 0.518518 1\n Dy Dy53 1 0.222062 0.333343 0.462961 1\n Dy Dy54 1 0.222062 0.000010 0.574073 1\n Dy Dy55 1 0.000000 0.666669 0.685186 1\n Dy Dy56 1 0.000000 0.333332 0.629629 1\n Dy Dy57 1 0.000000 0.000000 0.740741 1\n Dy Dy58 1 0.111271 0.555546 0.611112 1\n Dy Dy59 1 0.111271 0.222214 0.722223 1\n Dy Dy60 1 0.111272 0.888880 0.666668 1\n Dy Dy61 1 0.888729 0.777786 0.592592 1\n Dy Dy62 1 0.888729 0.444455 0.703703 1\n Dy Dy63 1 0.888728 0.111120 0.648147 1\n Dy Dy64 1 0.666667 0.777777 0.592593 1\n Dy Dy65 1 0.666667 0.444445 0.703703 1\n Dy Dy66 1 0.666667 0.111111 0.648149 1\n Dy Dy67 1 0.777938 0.666657 0.685187 1\n Dy Dy68 1 0.777938 0.333325 0.629630 1\n Dy Dy69 1 0.777937 0.999991 0.740742 1\n Dy Dy70 1 0.555396 0.555565 0.611110 1\n Dy Dy71 1 0.555396 0.222232 0.722221 1\n Dy Dy72 1 0.555395 0.888899 0.666665 1\n Dy Dy73 1 0.333333 0.555554 0.611112 1\n Dy Dy74 1 0.333333 0.222224 0.722222 1\n Dy Dy75 1 0.333333 0.888888 0.666666 1\n Dy Dy76 1 0.444604 0.777768 0.592594 1\n Dy Dy77 1 0.444604 0.444435 0.703705 1\n Dy Dy78 1 0.444605 0.111101 0.648150 1\n Dy Dy79 1 0.222061 0.666675 0.685185 1\n Dy Dy80 1 0.222062 0.333343 0.629628 1\n Dy Dy81 1 0.222062 0.000010 0.740739 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Dy\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 25.67857112\n_cell_length_b 9.45520831\n_cell_length_c 21.43827813\n_cell_angle_alpha 79.11730512\n_cell_angle_beta 89.99084174\n_cell_angle_gamma 89.99191108\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy81\n_cell_volume 5111.52294495\n_cell_formula_units_Z 81\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1 0.999906 0.665439 0.352493 1\n Dy Dy2 1 0.995237 0.340432 0.301054 1\n Dy Dy3 1 0.998509 0.003955 0.409901 1\n Dy Dy4 1 0.113178 0.550120 0.280927 1\n Dy Dy5 1 0.110666 0.225828 0.389808 1\n Dy Dy6 1 0.112818 0.903674 0.330160 1\n Dy Dy7 1 0.891734 0.647721 0.257117 1\n Dy Dy8 1 0.889666 0.427057 0.383492 1\n Dy Dy9 1 0.886698 0.095797 0.316626 1\n Dy Dy10 1 0.663480 0.751111 0.267837 1\n Dy Dy11 1 0.666718 0.442811 0.375922 1\n Dy Dy12 1 0.663723 0.113709 0.319226 1\n Dy Dy13 1 0.780999 0.672946 0.351623 1\n Dy Dy14 1 0.783585 0.364601 0.295843 1\n Dy Dy15 1 0.777761 0.008983 0.405581 1\n Dy Dy16 1 0.554079 0.520238 0.285329 1\n Dy Dy17 1 0.553791 0.213257 0.398222 1\n Dy Dy18 1 0.555708 0.876717 0.335512 1\n Dy Dy19 1 0.334935 0.538037 0.285040 1\n Dy Dy20 1 0.333506 0.219817 0.394859 1\n Dy Dy21 1 0.332502 0.892068 0.330693 1\n Dy Dy22 1 0.448161 0.766873 0.266262 1\n Dy Dy23 1 0.444484 0.443247 0.374853 1\n Dy Dy24 1 0.446632 0.123582 0.313628 1\n Dy Dy25 1 0.221936 0.653790 0.351286 1\n Dy Dy26 1 0.221579 0.303691 0.302129 1\n Dy Dy27 1 0.221827 0.993239 0.412507 1\n Dy Dy28 1 0.999232 0.669708 0.516808 1\n Dy Dy29 1 0.001379 0.334454 0.462524 1\n Dy Dy30 1 0.000330 0.998207 0.576888 1\n Dy Dy31 1 0.111658 0.564357 0.439047 1\n Dy Dy32 1 0.111380 0.224030 0.556204 1\n Dy Dy33 1 0.110557 0.893382 0.498337 1\n Dy Dy34 1 0.889389 0.773224 0.423071 1\n Dy Dy35 1 0.889037 0.440760 0.540474 1\n Dy Dy36 1 0.887682 0.100925 0.481554 1\n Dy Dy37 1 0.666333 0.779606 0.423116 1\n Dy Dy38 1 0.665281 0.443319 0.537462 1\n Dy Dy39 1 0.667438 0.108114 0.483188 1\n Dy Dy40 1 0.778979 0.676855 0.518429 1\n Dy Dy41 1 0.777623 0.337047 0.459513 1\n Dy Dy42 1 0.777276 0.004536 0.576915 1\n Dy Dy43 1 0.555282 0.553744 0.443795 1\n Dy Dy44 1 0.555005 0.213377 0.560969 1\n Dy Dy45 1 0.556113 0.884367 0.501667 1\n Dy Dy46 1 0.333101 0.559339 0.440592 1\n Dy Dy47 1 0.333560 0.218425 0.559437 1\n Dy Dy48 1 0.333332 0.888891 0.500022 1\n Dy Dy49 1 0.444721 0.787781 0.422382 1\n Dy Dy50 1 0.444842 0.448439 0.538570 1\n Dy Dy51 1 0.443898 0.111385 0.483466 1\n Dy Dy52 1 0.222769 0.666367 0.516549 1\n Dy Dy53 1 0.221819 0.329309 0.461433 1\n Dy Dy54 1 0.221946 0.989953 0.577644 1\n Dy Dy55 1 0.002937 0.664116 0.680767 1\n Dy Dy56 1 0.999952 0.335035 0.624057 1\n Dy Dy57 1 0.003182 0.026761 0.732146 1\n Dy Dy58 1 0.112876 0.564520 0.601801 1\n Dy Dy59 1 0.112586 0.257519 0.714657 1\n Dy Dy60 1 0.110956 0.901081 0.664487 1\n Dy Dy61 1 0.888907 0.768824 0.594398 1\n Dy Dy62 1 0.883083 0.413187 0.704138 1\n Dy Dy63 1 0.885681 0.104871 0.648345 1\n Dy Dy64 1 0.668157 0.773825 0.590099 1\n Dy Dy65 1 0.671443 0.437344 0.698943 1\n Dy Dy66 1 0.666760 0.112336 0.647492 1\n Dy Dy67 1 0.779963 0.681988 0.683351 1\n Dy Dy68 1 0.776997 0.350697 0.616499 1\n Dy Dy69 1 0.774926 0.130034 0.742870 1\n Dy Dy70 1 0.556004 0.551903 0.610184 1\n Dy Dy71 1 0.553503 0.227634 0.719080 1\n Dy Dy72 1 0.553846 0.874070 0.669848 1\n Dy Dy73 1 0.333167 0.557976 0.605142 1\n Dy Dy74 1 0.331730 0.239782 0.714977 1\n Dy Dy75 1 0.334169 0.885727 0.669352 1\n Dy Dy76 1 0.444840 0.784542 0.587508 1\n Dy Dy77 1 0.445106 0.474061 0.697877 1\n Dy Dy78 1 0.444724 0.123976 0.648721 1\n Dy Dy79 1 0.220051 0.654176 0.686372 1\n Dy Dy80 1 0.222175 0.334501 0.625147 1\n Dy Dy81 1 0.218496 0.010875 0.733754 1\n", "surface_energy": 1.0738037751962528, "surface_energy_EV_PER_ANG2": 0.06702156316631251, "tasks": { "OUC": 1645, "slab": 2565 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Dy\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.45601923\n_cell_length_b 25.92947053\n_cell_length_c 21.43872600\n_cell_angle_alpha 93.95085246\n_cell_angle_beta 79.10944163\n_cell_angle_gamma 84.01767238\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy81\n_cell_volume 5112.60467458\n_cell_formula_units_Z 81\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1 0.000000 0.000000 0.163589 1\n Dy Dy2 1 0.333333 0.000000 0.052478 1\n Dy Dy3 1 0.666667 0.000000 0.108034 1\n Dy Dy4 1 0.814872 0.888725 0.003077 1\n Dy Dy5 1 0.148205 0.888725 0.058633 1\n Dy Dy6 1 0.481539 0.888725 0.114188 1\n Dy Dy7 1 0.851795 0.111275 0.101879 1\n Dy Dy8 1 0.185128 0.111275 0.157435 1\n Dy Dy9 1 0.518461 0.111275 0.046324 1\n Dy Dy10 1 0.777778 0.333333 0.126552 1\n Dy Dy11 1 0.111111 0.333333 0.015441 1\n Dy Dy12 1 0.444444 0.333333 0.070997 1\n Dy Dy13 1 0.925983 0.222059 0.021596 1\n Dy Dy14 1 0.259316 0.222059 0.077151 1\n Dy Dy15 1 0.592650 0.222059 0.132707 1\n Dy Dy16 1 0.962906 0.444608 0.120398 1\n Dy Dy17 1 0.296239 0.444608 0.009287 1\n Dy Dy18 1 0.629572 0.444608 0.064842 1\n Dy Dy19 1 0.888889 0.666667 0.145071 1\n Dy Dy20 1 0.222222 0.666667 0.033960 1\n Dy Dy21 1 0.555556 0.666667 0.089515 1\n Dy Dy22 1 0.703761 0.555392 0.151225 1\n Dy Dy23 1 0.037094 0.555392 0.040114 1\n Dy Dy24 1 0.370428 0.555392 0.095670 1\n Dy Dy25 1 0.740684 0.777941 0.083361 1\n Dy Dy26 1 0.074017 0.777941 0.138916 1\n Dy Dy27 1 0.407350 0.777941 0.027805 1\n Dy Dy28 1 0.000000 0.000000 0.330256 1\n Dy Dy29 1 0.333333 0.000000 0.219145 1\n Dy Dy30 1 0.666667 0.000000 0.274701 1\n Dy Dy31 1 0.814872 0.888725 0.169744 1\n Dy Dy32 1 0.148205 0.888725 0.225299 1\n Dy Dy33 1 0.481539 0.888725 0.280855 1\n Dy Dy34 1 0.851795 0.111275 0.268546 1\n Dy Dy35 1 0.185128 0.111275 0.324102 1\n Dy Dy36 1 0.518461 0.111275 0.212991 1\n Dy Dy37 1 0.777778 0.333333 0.293219 1\n Dy Dy38 1 0.111111 0.333333 0.182108 1\n Dy Dy39 1 0.444444 0.333333 0.237663 1\n Dy Dy40 1 0.925983 0.222059 0.188262 1\n Dy Dy41 1 0.259316 0.222059 0.243818 1\n Dy Dy42 1 0.592650 0.222059 0.299373 1\n Dy Dy43 1 0.962906 0.444608 0.287065 1\n Dy Dy44 1 0.296239 0.444608 0.175953 1\n Dy Dy45 1 0.629572 0.444608 0.231509 1\n Dy Dy46 1 0.888889 0.666667 0.311738 1\n Dy Dy47 1 0.222222 0.666667 0.200626 1\n Dy Dy48 1 0.555556 0.666667 0.256182 1\n Dy Dy49 1 0.703761 0.555392 0.317892 1\n Dy Dy50 1 0.037094 0.555392 0.206781 1\n Dy Dy51 1 0.370428 0.555392 0.262336 1\n Dy Dy52 1 0.740684 0.777941 0.250028 1\n Dy Dy53 1 0.074017 0.777941 0.305583 1\n Dy Dy54 1 0.407350 0.777941 0.194472 1\n Dy Dy55 1 0.000000 0.000000 0.496923 1\n Dy Dy56 1 0.333333 0.000000 0.385812 1\n Dy Dy57 1 0.666667 0.000000 0.441367 1\n Dy Dy58 1 0.814872 0.888725 0.336411 1\n Dy Dy59 1 0.148205 0.888725 0.391966 1\n Dy Dy60 1 0.481539 0.888725 0.447522 1\n Dy Dy61 1 0.851795 0.111275 0.435213 1\n Dy Dy62 1 0.185128 0.111275 0.490768 1\n Dy Dy63 1 0.518461 0.111275 0.379657 1\n Dy Dy64 1 0.777778 0.333333 0.459886 1\n Dy Dy65 1 0.111111 0.333333 0.348775 1\n Dy Dy66 1 0.444444 0.333333 0.404330 1\n Dy Dy67 1 0.925983 0.222059 0.354929 1\n Dy Dy68 1 0.259316 0.222059 0.410485 1\n Dy Dy69 1 0.592650 0.222059 0.466040 1\n Dy Dy70 1 0.962906 0.444608 0.453731 1\n Dy Dy71 1 0.296239 0.444608 0.342620 1\n Dy Dy72 1 0.629572 0.444608 0.398176 1\n Dy Dy73 1 0.888889 0.666667 0.478404 1\n Dy Dy74 1 0.222222 0.666667 0.367293 1\n Dy Dy75 1 0.555556 0.666667 0.422849 1\n Dy Dy76 1 0.703761 0.555392 0.484559 1\n Dy Dy77 1 0.037094 0.555392 0.373448 1\n Dy Dy78 1 0.370428 0.555392 0.429003 1\n Dy Dy79 1 0.740684 0.777941 0.416694 1\n Dy Dy80 1 0.074017 0.777941 0.472250 1\n Dy Dy81 1 0.407350 0.777941 0.361139 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Dy\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.45601923\n_cell_length_b 25.92947053\n_cell_length_c 21.43872600\n_cell_angle_alpha 93.95085246\n_cell_angle_beta 79.10944163\n_cell_angle_gamma 84.01767238\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy81\n_cell_volume 5112.60467458\n_cell_formula_units_Z 81\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1 0.005954 0.997484 0.166259 1\n Dy Dy2 1 0.345971 0.994909 0.056588 1\n Dy Dy3 1 0.664029 0.999913 0.110791 1\n Dy Dy4 1 0.689032 0.893832 0.003093 1\n Dy Dy5 1 0.130758 0.887487 0.060838 1\n Dy Dy6 1 0.466700 0.890144 0.128132 1\n Dy Dy7 1 0.860237 0.111409 0.100286 1\n Dy Dy8 1 0.191181 0.110973 0.156115 1\n Dy Dy9 1 0.531914 0.113454 0.049544 1\n Dy Dy10 1 0.769115 0.335246 0.135383 1\n Dy Dy11 1 0.086555 0.338517 0.025493 1\n Dy Dy12 1 0.447006 0.330065 0.068166 1\n Dy Dy13 1 0.868975 0.232045 0.027124 1\n Dy Dy14 1 0.238468 0.221151 0.075573 1\n Dy Dy15 1 0.583624 0.221589 0.137987 1\n Dy Dy16 1 0.960976 0.445783 0.125960 1\n Dy Dy17 1 0.285078 0.447551 0.016117 1\n Dy Dy18 1 0.642182 0.445025 0.063355 1\n Dy Dy19 1 0.891182 0.666446 0.151712 1\n Dy Dy20 1 0.207494 0.668704 0.040907 1\n Dy Dy21 1 0.562730 0.666104 0.087388 1\n Dy Dy22 1 0.697423 0.555155 0.156985 1\n Dy Dy23 1 0.009923 0.555121 0.046834 1\n Dy Dy24 1 0.360184 0.555282 0.094363 1\n Dy Dy25 1 0.746842 0.778560 0.082392 1\n Dy Dy26 1 0.079493 0.778839 0.140487 1\n Dy Dy27 1 0.421601 0.786009 0.034464 1\n Dy Dy28 1 0.996754 0.001696 0.332465 1\n Dy Dy29 1 0.333977 0.001592 0.218824 1\n Dy Dy30 1 0.673419 0.998552 0.273586 1\n Dy Dy31 1 0.809848 0.887982 0.166624 1\n Dy Dy32 1 0.140432 0.887898 0.224992 1\n Dy Dy33 1 0.479949 0.888181 0.284153 1\n Dy Dy34 1 0.857807 0.111355 0.268272 1\n Dy Dy35 1 0.190878 0.112335 0.326508 1\n Dy Dy36 1 0.526534 0.110666 0.210068 1\n Dy Dy37 1 0.771537 0.334309 0.297740 1\n Dy Dy38 1 0.113487 0.332324 0.178771 1\n Dy Dy39 1 0.440266 0.333305 0.237901 1\n Dy Dy40 1 0.918258 0.221548 0.185676 1\n Dy Dy41 1 0.253075 0.220987 0.241807 1\n Dy Dy42 1 0.583747 0.224244 0.301494 1\n Dy Dy43 1 0.965130 0.444980 0.288552 1\n Dy Dy44 1 0.305245 0.443602 0.171791 1\n Dy Dy45 1 0.630032 0.444995 0.233339 1\n Dy Dy46 1 0.886122 0.667712 0.315812 1\n Dy Dy47 1 0.229603 0.665526 0.196185 1\n Dy Dy48 1 0.560944 0.666686 0.255938 1\n Dy Dy49 1 0.695038 0.556201 0.322398 1\n Dy Dy50 1 0.035360 0.555325 0.205965 1\n Dy Dy51 1 0.370499 0.555283 0.261006 1\n Dy Dy52 1 0.747777 0.779268 0.252343 1\n Dy Dy53 1 0.079706 0.776444 0.307441 1\n Dy Dy54 1 0.416600 0.776220 0.192813 1\n Dy Dy55 1 0.037942 0.995929 0.485368 1\n Dy Dy56 1 0.340705 0.999188 0.377000 1\n Dy Dy57 1 0.660832 0.005192 0.439069 1\n Dy Dy58 1 0.808222 0.889922 0.341248 1\n Dy Dy59 1 0.149219 0.885554 0.385848 1\n Dy Dy60 1 0.445626 0.889998 0.449197 1\n Dy Dy61 1 0.873008 0.111631 0.436461 1\n Dy Dy62 1 0.248140 0.100868 0.484912 1\n Dy Dy63 1 0.528376 0.112116 0.371320 1\n Dy Dy64 1 0.792660 0.330867 0.453076 1\n Dy Dy65 1 0.109847 0.333747 0.342185 1\n Dy Dy66 1 0.438205 0.334399 0.406551 1\n Dy Dy67 1 0.921889 0.220589 0.353700 1\n Dy Dy68 1 0.252114 0.222340 0.410679 1\n Dy Dy69 1 0.582080 0.217746 0.459876 1\n Dy Dy70 1 0.993141 0.444211 0.447581 1\n Dy Dy71 1 0.303524 0.445150 0.337214 1\n Dy Dy72 1 0.641704 0.444470 0.399819 1\n Dy Dy73 1 0.913369 0.663325 0.469007 1\n Dy Dy74 1 0.231423 0.665319 0.359453 1\n Dy Dy75 1 0.555283 0.669424 0.426379 1\n Dy Dy76 1 0.717801 0.552411 0.477423 1\n Dy Dy77 1 0.039769 0.554711 0.368884 1\n Dy Dy78 1 0.359208 0.554659 0.430835 1\n Dy Dy79 1 0.757058 0.778966 0.419546 1\n Dy Dy80 1 0.123040 0.773589 0.467010 1\n Dy Dy81 1 0.419166 0.777673 0.356301 1\n", "surface_energy": 1.0730854732653323, "surface_energy_EV_PER_ANG2": 0.06697673028404139, "tasks": { "OUC": 1653, "slab": 1663 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Dy\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57378783\n_cell_length_b 25.67470700\n_cell_length_c 28.59030488\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99999713\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy36\n_cell_volume 2271.87112895\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1 0.000000 0.000000 0.000000 1\n Dy Dy2 1 0.666667 0.888738 0.041667 1\n Dy Dy3 1 0.333333 0.111262 0.083333 1\n Dy Dy4 1 0.333333 0.333333 0.083333 1\n Dy Dy5 1 0.000000 0.222072 0.000000 1\n Dy Dy6 1 0.666667 0.444595 0.041667 1\n Dy Dy7 1 0.666667 0.666667 0.041667 1\n Dy Dy8 1 0.333333 0.555405 0.083333 1\n Dy Dy9 1 0.000000 0.777928 0.000000 1\n Dy Dy10 1 0.000000 0.000000 0.125000 1\n Dy Dy11 1 0.666667 0.888738 0.166667 1\n Dy Dy12 1 0.333333 0.111262 0.208333 1\n Dy Dy13 1 0.333333 0.333333 0.208333 1\n Dy Dy14 1 0.000000 0.222072 0.125000 1\n Dy Dy15 1 0.666667 0.444595 0.166667 1\n Dy Dy16 1 0.666667 0.666667 0.166667 1\n Dy Dy17 1 0.333333 0.555405 0.208333 1\n Dy Dy18 1 0.000000 0.777928 0.125000 1\n Dy Dy19 1 0.000000 0.000000 0.250000 1\n Dy Dy20 1 0.666667 0.888738 0.291667 1\n Dy Dy21 1 0.333333 0.111262 0.333333 1\n Dy Dy22 1 0.333333 0.333333 0.333333 1\n Dy Dy23 1 0.000000 0.222072 0.250000 1\n Dy Dy24 1 0.666667 0.444595 0.291667 1\n Dy Dy25 1 0.666667 0.666667 0.291667 1\n Dy Dy26 1 0.333333 0.555405 0.333333 1\n Dy Dy27 1 0.000000 0.777928 0.250000 1\n Dy Dy28 1 0.000000 0.000000 0.375000 1\n Dy Dy29 1 0.666667 0.888738 0.416667 1\n Dy Dy30 1 0.333333 0.111262 0.458333 1\n Dy Dy31 1 0.333333 0.333333 0.458333 1\n Dy Dy32 1 0.000000 0.222072 0.375000 1\n Dy Dy33 1 0.666667 0.444595 0.416667 1\n Dy Dy34 1 0.666667 0.666667 0.416667 1\n Dy Dy35 1 0.333333 0.555405 0.458333 1\n Dy Dy36 1 0.000000 0.777928 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Dy\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57378783\n_cell_length_b 25.67470700\n_cell_length_c 28.59030488\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99999713\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy36\n_cell_volume 2271.87112895\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1 0.032372 0.996743 0.008093 1\n Dy Dy2 1 0.693931 0.887841 0.048483 1\n Dy Dy3 1 0.335561 0.112645 0.083890 1\n Dy Dy4 1 0.352389 0.333703 0.088097 1\n Dy Dy5 1 0.026538 0.226355 0.006634 1\n Dy Dy6 1 0.674127 0.445610 0.043532 1\n Dy Dy7 1 0.669777 0.667085 0.042444 1\n Dy Dy8 1 0.353681 0.554403 0.088420 1\n Dy Dy9 1 0.016361 0.779155 0.004090 1\n Dy Dy10 1 0.996397 0.999760 0.124099 1\n Dy Dy11 1 0.668391 0.888084 0.167098 1\n Dy Dy12 1 0.333548 0.111404 0.208387 1\n Dy Dy13 1 0.335358 0.333824 0.208839 1\n Dy Dy14 1 0.995821 0.222167 0.123955 1\n Dy Dy15 1 0.652229 0.444160 0.163057 1\n Dy Dy16 1 0.658415 0.665438 0.164604 1\n Dy Dy17 1 0.333579 0.555977 0.208395 1\n Dy Dy18 1 0.994430 0.777205 0.123608 1\n Dy Dy19 1 0.997975 0.999509 0.249494 1\n Dy Dy20 1 0.681105 0.889173 0.295277 1\n Dy Dy21 1 0.337512 0.111167 0.334378 1\n Dy Dy22 1 0.336936 0.333573 0.334234 1\n Dy Dy23 1 0.999785 0.221930 0.249946 1\n Dy Dy24 1 0.664943 0.445249 0.291236 1\n Dy Dy25 1 0.674919 0.667896 0.293730 1\n Dy Dy26 1 0.338903 0.556128 0.334725 1\n Dy Dy27 1 0.999754 0.777356 0.249938 1\n Dy Dy28 1 0.980944 0.999630 0.370236 1\n Dy Dy29 1 0.659207 0.887723 0.414802 1\n Dy Dy30 1 0.306795 0.106979 0.451699 1\n Dy Dy31 1 0.300961 0.336590 0.450240 1\n Dy Dy32 1 0.997772 0.220689 0.374443 1\n Dy Dy33 1 0.639403 0.445492 0.409851 1\n Dy Dy34 1 0.663557 0.666249 0.415890 1\n Dy Dy35 1 0.316972 0.554178 0.454243 1\n Dy Dy36 1 0.979652 0.778930 0.369913 1\n", "surface_energy": 1.0795585357821011, "surface_energy_EV_PER_ANG2": 0.06738074708708142, "tasks": { "OUC": 1637, "slab": 1651 } }, { "area_fraction": 0.06004010425476995, "initial_structure": "# generated using pymatgen\ndata_Dy\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.80702177\n_cell_length_b 9.45722692\n_cell_length_c 21.44245600\n_cell_angle_alpha 100.89106938\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.30135662\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy27\n_cell_volume 1704.95973218\n_cell_formula_units_Z 27\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1 0.000000 0.000000 0.138889 1\n Dy Dy2 1 0.000000 0.666667 0.027778 1\n Dy Dy3 1 0.000000 0.333333 0.083333 1\n Dy Dy4 1 0.666167 0.481375 0.095670 1\n Dy Dy5 1 0.666167 0.148042 0.151226 1\n Dy Dy6 1 0.666167 0.814708 0.040115 1\n Dy Dy7 1 0.333833 0.185292 0.070997 1\n Dy Dy8 1 0.333833 0.851958 0.126552 1\n Dy Dy9 1 0.333833 0.518625 0.015441 1\n Dy Dy10 1 0.000000 0.000000 0.305556 1\n Dy Dy11 1 0.000000 0.666667 0.194444 1\n Dy Dy12 1 0.000000 0.333333 0.250000 1\n Dy Dy13 1 0.666167 0.481375 0.262337 1\n Dy Dy14 1 0.666167 0.148042 0.317892 1\n Dy Dy15 1 0.666167 0.814708 0.206781 1\n Dy Dy16 1 0.333833 0.185292 0.237663 1\n Dy Dy17 1 0.333833 0.851958 0.293219 1\n Dy Dy18 1 0.333833 0.518625 0.182108 1\n Dy Dy19 1 0.000000 0.000000 0.472222 1\n Dy Dy20 1 0.000000 0.666667 0.361111 1\n Dy Dy21 1 0.000000 0.333333 0.416667 1\n Dy Dy22 1 0.666167 0.481375 0.429004 1\n Dy Dy23 1 0.666167 0.148042 0.484559 1\n Dy Dy24 1 0.666167 0.814708 0.373448 1\n Dy Dy25 1 0.333833 0.185292 0.404330 1\n Dy Dy26 1 0.333833 0.851958 0.459885 1\n Dy Dy27 1 0.333833 0.518625 0.348774 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Dy\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.80702177\n_cell_length_b 9.45722692\n_cell_length_c 21.44245600\n_cell_angle_alpha 100.89106938\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.30135662\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy27\n_cell_volume 1704.95973218\n_cell_formula_units_Z 27\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1 0.000254 0.002102 0.145125 1\n Dy Dy2 1 0.005115 0.683916 0.035176 1\n Dy Dy3 1 0.995805 0.327540 0.080535 1\n Dy Dy4 1 0.667192 0.494568 0.096267 1\n Dy Dy5 1 0.664735 0.155301 0.157251 1\n Dy Dy6 1 0.665106 0.844275 0.046530 1\n Dy Dy7 1 0.337493 0.173645 0.069194 1\n Dy Dy8 1 0.334701 0.852574 0.130086 1\n Dy Dy9 1 0.343389 0.529718 0.022172 1\n Dy Dy10 1 0.001066 0.003934 0.309207 1\n Dy Dy11 1 0.998934 0.662733 0.190793 1\n Dy Dy12 1 0.000000 0.333333 0.250000 1\n Dy Dy13 1 0.666865 0.483441 0.261474 1\n Dy Dy14 1 0.667289 0.158193 0.321889 1\n Dy Dy15 1 0.665489 0.817922 0.205878 1\n Dy Dy16 1 0.333135 0.183226 0.238526 1\n Dy Dy17 1 0.334511 0.848744 0.294122 1\n Dy Dy18 1 0.332711 0.508474 0.178111 1\n Dy Dy19 1 0.994885 0.982751 0.464824 1\n Dy Dy20 1 0.999746 0.664565 0.354875 1\n Dy Dy21 1 0.004195 0.339126 0.419465 1\n Dy Dy22 1 0.662507 0.493022 0.430807 1\n Dy Dy23 1 0.656611 0.136949 0.477828 1\n Dy Dy24 1 0.665299 0.814092 0.369914 1\n Dy Dy25 1 0.332808 0.172099 0.403733 1\n Dy Dy26 1 0.334894 0.822391 0.453470 1\n Dy Dy27 1 0.335265 0.511366 0.342749 1\n", "surface_energy": 1.0441039078749474, "surface_energy_EV_PER_ANG2": 0.06516784316673235, "tasks": { "OUC": 1649, "slab": 1657 } }, { "area_fraction": 0.25492287293563703, "initial_structure": "# generated using pymatgen\ndata_Dy\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57378920\n_cell_length_b 3.57378920\n_cell_length_c 51.34940800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99998513\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy9\n_cell_volume 567.968174431\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1 0.000000 0.000000 0.416666 1\n Dy Dy2 1 0.333333 0.666667 0.361035 1\n Dy Dy3 1 0.666667 0.333333 0.472298 1\n Dy Dy4 1 0.666667 0.333333 0.083333 1\n Dy Dy5 1 0.000000 0.000000 0.027702 1\n Dy Dy6 1 0.333333 0.666667 0.138964 1\n Dy Dy7 1 0.333333 0.666667 0.250000 1\n Dy Dy8 1 0.666667 0.333333 0.194369 1\n Dy Dy9 1 0.000000 0.000000 0.305631 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Dy\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57378920\n_cell_length_b 3.57378920\n_cell_length_c 51.34940800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99998513\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy9\n_cell_volume 567.968174431\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1 0.000000 0.000000 0.417621 1\n Dy Dy2 1 0.333333 0.666667 0.361084 1\n Dy Dy3 1 0.666667 0.333333 0.471063 1\n Dy Dy4 1 0.666667 0.333333 0.082378 1\n Dy Dy5 1 0.000000 0.000000 0.028937 1\n Dy Dy6 1 0.333333 0.666667 0.138915 1\n Dy Dy7 1 0.333333 0.666667 0.250000 1\n Dy Dy8 1 0.666667 0.333333 0.194282 1\n Dy Dy9 1 0.000000 0.000000 0.305718 1\n", "surface_energy": 1.0051007378806964, "surface_energy_EV_PER_ANG2": 0.06273345665977641, "tasks": { "OUC": 1630, "slab": 1718 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Dy\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57378920\n_cell_length_b 8.80344869\n_cell_length_c 24.75993724\n_cell_angle_alpha 96.72987710\n_cell_angle_beta 90.00000909\n_cell_angle_gamma 101.71107837\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy12\n_cell_volume 757.290796298\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1 0.000000 0.000000 0.000000 1\n Dy Dy2 1 0.666893 0.333785 0.972241 1\n Dy Dy3 1 0.833107 0.666215 0.902759 1\n Dy Dy4 1 0.500000 0.000000 0.875000 1\n Dy Dy5 1 0.166893 0.333785 0.847241 1\n Dy Dy6 1 0.333107 0.666215 0.777759 1\n Dy Dy7 1 0.000000 0.000000 0.750000 1\n Dy Dy8 1 0.666893 0.333785 0.722241 1\n Dy Dy9 1 0.833107 0.666215 0.652759 1\n Dy Dy10 1 0.500000 0.000000 0.625000 1\n Dy Dy11 1 0.166893 0.333785 0.597241 1\n Dy Dy12 1 0.333107 0.666215 0.527759 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Dy\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57378920\n_cell_length_b 8.80344869\n_cell_length_c 24.75993724\n_cell_angle_alpha 96.72987710\n_cell_angle_beta 90.00000909\n_cell_angle_gamma 101.71107837\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy12\n_cell_volume 757.290796298\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1 0.002255 0.004510 0.990310 1\n Dy Dy2 1 0.664304 0.328607 0.969564 1\n Dy Dy3 1 0.831773 0.663548 0.901161 1\n Dy Dy4 1 0.499638 0.999276 0.874914 1\n Dy Dy5 1 0.167244 0.334488 0.848611 1\n Dy Dy6 1 0.332828 0.665657 0.777405 1\n Dy Dy7 1 0.001036 0.002072 0.751587 1\n Dy Dy8 1 0.665311 0.330621 0.719896 1\n Dy Dy9 1 0.829043 0.658087 0.650562 1\n Dy Dy10 1 0.496822 0.993644 0.632913 1\n Dy Dy11 1 0.165508 0.331014 0.597429 1\n Dy Dy12 1 0.344238 0.688476 0.535649 1\n", "surface_energy": 1.1432268750511696, "surface_energy_EV_PER_ANG2": 0.07135461244366037, "tasks": { "OUC": 1638, "slab": 1720 } }, { "area_fraction": 0.0009738901028260511, "initial_structure": "# generated using pymatgen\ndata_Dy\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.19077300\n_cell_length_b 25.93139358\n_cell_length_c 21.44394601\n_cell_angle_alpha 93.94810026\n_cell_angle_beta 89.99916933\n_cell_angle_gamma 83.14056645\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy49\n_cell_volume 3409.64173044\n_cell_formula_units_Z 49\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1 0.000000 0.000000 0.412037 1\n Dy Dy2 1 0.500000 0.000000 0.328704 1\n Dy Dy3 1 0.722309 0.888735 0.402768 1\n Dy Dy4 1 0.222309 0.888735 0.319435 1\n Dy Dy5 1 0.777691 0.111265 0.337973 1\n Dy Dy6 1 0.666667 0.333333 0.356482 1\n Dy Dy7 1 0.388984 0.222069 0.347211 1\n Dy Dy8 1 0.944349 0.444599 0.365752 1\n Dy Dy9 1 0.833333 0.666667 0.384259 1\n Dy Dy10 1 0.333333 0.666667 0.300926 1\n Dy Dy11 1 0.555651 0.555401 0.374989 1\n Dy Dy12 1 0.611016 0.777931 0.310196 1\n Dy Dy13 1 0.111016 0.777931 0.393530 1\n Dy Dy14 1 0.000000 0.000000 0.578704 1\n Dy Dy15 1 0.500000 0.000000 0.495370 1\n Dy Dy16 1 0.722309 0.888735 0.569435 1\n Dy Dy17 1 0.222309 0.888735 0.486101 1\n Dy Dy18 1 0.777691 0.111265 0.504640 1\n Dy Dy19 1 0.277691 0.111265 0.421306 1\n Dy Dy20 1 0.666667 0.333333 0.523148 1\n Dy Dy21 1 0.166667 0.333333 0.439815 1\n Dy Dy22 1 0.888984 0.222069 0.430544 1\n Dy Dy23 1 0.388984 0.222069 0.513878 1\n Dy Dy24 1 0.944349 0.444599 0.532418 1\n Dy Dy25 1 0.444349 0.444599 0.449085 1\n Dy Dy26 1 0.833333 0.666667 0.550926 1\n Dy Dy27 1 0.333333 0.666667 0.467592 1\n Dy Dy28 1 0.555651 0.555401 0.541656 1\n Dy Dy29 1 0.055651 0.555401 0.458322 1\n Dy Dy30 1 0.611016 0.777931 0.476863 1\n Dy Dy31 1 0.111016 0.777931 0.560196 1\n Dy Dy32 1 0.000000 0.000000 0.745370 1\n Dy Dy33 1 0.500000 0.000000 0.662037 1\n Dy Dy34 1 0.722309 0.888735 0.736101 1\n Dy Dy35 1 0.222309 0.888735 0.652768 1\n Dy Dy36 1 0.777691 0.111265 0.671306 1\n Dy Dy37 1 0.277691 0.111265 0.587973 1\n Dy Dy38 1 0.666667 0.333333 0.689815 1\n Dy Dy39 1 0.166667 0.333333 0.606482 1\n Dy Dy40 1 0.888984 0.222069 0.597211 1\n Dy Dy41 1 0.388984 0.222069 0.680544 1\n Dy Dy42 1 0.944349 0.444599 0.699085 1\n Dy Dy43 1 0.444349 0.444599 0.615752 1\n Dy Dy44 1 0.833333 0.666667 0.717592 1\n Dy Dy45 1 0.333333 0.666667 0.634259 1\n Dy Dy46 1 0.555651 0.555401 0.708322 1\n Dy Dy47 1 0.055651 0.555401 0.624989 1\n Dy Dy48 1 0.611016 0.777931 0.643530 1\n Dy Dy49 1 0.111016 0.777931 0.726863 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Dy\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.19077300\n_cell_length_b 25.93139358\n_cell_length_c 21.44394601\n_cell_angle_alpha 93.94810026\n_cell_angle_beta 89.99916933\n_cell_angle_gamma 83.14056645\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy49\n_cell_volume 3409.64173044\n_cell_formula_units_Z 49\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1 0.996649 0.000736 0.419464 1\n Dy Dy2 1 0.498044 0.001431 0.337199 1\n Dy Dy3 1 0.708333 0.890537 0.406882 1\n Dy Dy4 1 0.192204 0.888461 0.322608 1\n Dy Dy5 1 0.800917 0.113087 0.345731 1\n Dy Dy6 1 0.671940 0.330504 0.361557 1\n Dy Dy7 1 0.364814 0.218421 0.352900 1\n Dy Dy8 1 0.973205 0.443338 0.365568 1\n Dy Dy9 1 0.825709 0.667957 0.383634 1\n Dy Dy10 1 0.322133 0.679697 0.306417 1\n Dy Dy11 1 0.534782 0.554573 0.371264 1\n Dy Dy12 1 0.634164 0.784547 0.313105 1\n Dy Dy13 1 0.111236 0.780803 0.397362 1\n Dy Dy14 1 0.001259 0.000117 0.584172 1\n Dy Dy15 1 0.497659 0.001048 0.497764 1\n Dy Dy16 1 0.721094 0.888851 0.571747 1\n Dy Dy17 1 0.218636 0.888998 0.485083 1\n Dy Dy18 1 0.785000 0.111484 0.509867 1\n Dy Dy19 1 0.287796 0.111155 0.428216 1\n Dy Dy20 1 0.666673 0.333340 0.523158 1\n Dy Dy21 1 0.168046 0.332046 0.442097 1\n Dy Dy22 1 0.875149 0.221247 0.436169 1\n Dy Dy23 1 0.378363 0.222360 0.517249 1\n Dy Dy24 1 0.955122 0.444316 0.529064 1\n Dy Dy25 1 0.460849 0.443789 0.446828 1\n Dy Dy26 1 0.835628 0.665606 0.548520 1\n Dy Dy27 1 0.332046 0.666546 0.462115 1\n Dy Dy28 1 0.548295 0.555192 0.536446 1\n Dy Dy29 1 0.046661 0.554849 0.453933 1\n Dy Dy30 1 0.612216 0.777818 0.474523 1\n Dy Dy31 1 0.114667 0.777656 0.561190 1\n Dy Dy32 1 0.011245 0.986939 0.739879 1\n Dy Dy33 1 0.507669 0.998693 0.662652 1\n Dy Dy34 1 0.699155 0.882119 0.733173 1\n Dy Dy35 1 0.222095 0.885821 0.648879 1\n Dy Dy36 1 0.798618 0.112095 0.675050 1\n Dy Dy37 1 0.286693 0.111817 0.592349 1\n Dy Dy38 1 0.661342 0.336157 0.684763 1\n Dy Dy39 1 0.165261 0.334604 0.604225 1\n Dy Dy40 1 0.872529 0.222880 0.599477 1\n Dy Dy41 1 0.360077 0.223314 0.680746 1\n Dy Dy42 1 0.968549 0.448283 0.693433 1\n Dy Dy43 1 0.458333 0.445437 0.610165 1\n Dy Dy44 1 0.835230 0.665250 0.709102 1\n Dy Dy45 1 0.336628 0.665944 0.626831 1\n Dy Dy46 1 0.532370 0.553607 0.700581 1\n Dy Dy47 1 0.045540 0.555530 0.618099 1\n Dy Dy48 1 0.625004 0.776121 0.639374 1\n Dy Dy49 1 0.141030 0.778210 0.723648 1\n", "surface_energy": 1.0607303995588644, "surface_energy_EV_PER_ANG2": 0.06620558720187895, "tasks": { "OUC": 2494, "slab": 2557 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Dy\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57409160\n_cell_length_b 51.50798927\n_cell_length_c 24.76571679\n_cell_angle_alpha 93.45571145\n_cell_angle_beta 89.99999533\n_cell_angle_gamma 88.01175049\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy72\n_cell_volume 4548.18667694\n_cell_formula_units_Z 72\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1 0.000000 0.000000 0.239583 1\n Dy Dy2 1 0.750000 0.500000 0.052083 1\n Dy Dy3 1 0.500000 0.000000 0.114583 1\n Dy Dy4 1 0.250000 0.500000 0.177083 1\n Dy Dy5 1 0.277816 0.444368 0.086796 1\n Dy Dy6 1 0.027816 0.944368 0.149296 1\n Dy Dy7 1 0.777816 0.444368 0.211796 1\n Dy Dy8 1 0.527816 0.944368 0.024296 1\n Dy Dy9 1 0.972184 0.055632 0.079871 1\n Dy Dy10 1 0.722184 0.555632 0.142371 1\n Dy Dy11 1 0.472184 0.055632 0.204871 1\n Dy Dy12 1 0.222184 0.555632 0.017371 1\n Dy Dy13 1 0.916667 0.166667 0.093750 1\n Dy Dy14 1 0.666667 0.666667 0.156250 1\n Dy Dy15 1 0.416667 0.166667 0.218750 1\n Dy Dy16 1 0.166667 0.666667 0.031250 1\n Dy Dy17 1 0.944482 0.111034 0.003462 1\n Dy Dy18 1 0.694482 0.611034 0.065962 1\n Dy Dy19 1 0.444482 0.111034 0.128462 1\n Dy Dy20 1 0.194482 0.611034 0.190962 1\n Dy Dy21 1 0.388851 0.222299 0.059038 1\n Dy Dy22 1 0.138851 0.722299 0.121538 1\n Dy Dy23 1 0.888851 0.222299 0.184038 1\n Dy Dy24 1 0.638851 0.722299 0.246538 1\n Dy Dy25 1 0.333333 0.333333 0.072916 1\n Dy Dy26 1 0.083333 0.833333 0.135416 1\n Dy Dy27 1 0.833333 0.333333 0.197916 1\n Dy Dy28 1 0.583333 0.833333 0.010417 1\n Dy Dy29 1 0.861149 0.277701 0.107629 1\n Dy Dy30 1 0.611149 0.777701 0.170129 1\n Dy Dy31 1 0.361149 0.277701 0.232629 1\n Dy Dy32 1 0.111149 0.777701 0.045129 1\n Dy Dy33 1 0.805518 0.388966 0.038204 1\n Dy Dy34 1 0.555518 0.888966 0.100704 1\n Dy Dy35 1 0.305518 0.388966 0.163204 1\n Dy Dy36 1 0.055518 0.888966 0.225704 1\n Dy Dy37 1 0.000000 0.000000 0.489583 1\n Dy Dy38 1 0.750000 0.500000 0.302083 1\n Dy Dy39 1 0.500000 0.000000 0.364583 1\n Dy Dy40 1 0.250000 0.500000 0.427083 1\n Dy Dy41 1 0.277816 0.444368 0.336796 1\n Dy Dy42 1 0.027816 0.944368 0.399296 1\n Dy Dy43 1 0.777816 0.444368 0.461796 1\n Dy Dy44 1 0.527816 0.944368 0.274296 1\n Dy Dy45 1 0.972184 0.055632 0.329871 1\n Dy Dy46 1 0.722184 0.555632 0.392371 1\n Dy Dy47 1 0.472184 0.055632 0.454871 1\n Dy Dy48 1 0.222184 0.555632 0.267371 1\n Dy Dy49 1 0.916667 0.166667 0.343750 1\n Dy Dy50 1 0.666667 0.666667 0.406250 1\n Dy Dy51 1 0.416667 0.166667 0.468750 1\n Dy Dy52 1 0.166667 0.666667 0.281250 1\n Dy Dy53 1 0.944482 0.111034 0.253462 1\n Dy Dy54 1 0.694482 0.611034 0.315962 1\n Dy Dy55 1 0.444482 0.111034 0.378462 1\n Dy Dy56 1 0.194482 0.611034 0.440962 1\n Dy Dy57 1 0.388851 0.222299 0.309038 1\n Dy Dy58 1 0.138851 0.722299 0.371538 1\n Dy Dy59 1 0.888851 0.222299 0.434038 1\n Dy Dy60 1 0.638851 0.722299 0.496538 1\n Dy Dy61 1 0.333333 0.333333 0.322916 1\n Dy Dy62 1 0.083333 0.833333 0.385416 1\n Dy Dy63 1 0.833333 0.333333 0.447916 1\n Dy Dy64 1 0.583333 0.833333 0.260416 1\n Dy Dy65 1 0.861149 0.277701 0.357629 1\n Dy Dy66 1 0.611149 0.777701 0.420129 1\n Dy Dy67 1 0.361149 0.277701 0.482629 1\n Dy Dy68 1 0.111149 0.777701 0.295129 1\n Dy Dy69 1 0.805518 0.388966 0.288204 1\n Dy Dy70 1 0.555518 0.888966 0.350704 1\n Dy Dy71 1 0.305518 0.388966 0.413204 1\n Dy Dy72 1 0.055518 0.888966 0.475704 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Dy\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57409160\n_cell_length_b 51.50798927\n_cell_length_c 24.76571679\n_cell_angle_alpha 93.45571145\n_cell_angle_beta 89.99999533\n_cell_angle_gamma 88.01175049\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy72\n_cell_volume 4548.18667694\n_cell_formula_units_Z 72\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1 0.999681 0.000639 0.240104 1\n Dy Dy2 1 0.749878 0.500245 0.053182 1\n Dy Dy3 1 0.500331 0.999339 0.121268 1\n Dy Dy4 1 0.250343 0.499315 0.175387 1\n Dy Dy5 1 0.278029 0.443943 0.092775 1\n Dy Dy6 1 0.027829 0.944343 0.148217 1\n Dy Dy7 1 0.777716 0.444568 0.212650 1\n Dy Dy8 1 0.526549 0.946903 0.031143 1\n Dy Dy9 1 0.972027 0.055945 0.080518 1\n Dy Dy10 1 0.722369 0.555261 0.140995 1\n Dy Dy11 1 0.472256 0.055487 0.202751 1\n Dy Dy12 1 0.221913 0.556175 0.021748 1\n Dy Dy13 1 0.916701 0.166599 0.100292 1\n Dy Dy14 1 0.666919 0.666163 0.155184 1\n Dy Dy15 1 0.416497 0.167007 0.220428 1\n Dy Dy16 1 0.167508 0.664985 0.038562 1\n Dy Dy17 1 0.942681 0.114636 0.011248 1\n Dy Dy18 1 0.694703 0.610592 0.072435 1\n Dy Dy19 1 0.444941 0.110116 0.126951 1\n Dy Dy20 1 0.194654 0.610691 0.190994 1\n Dy Dy21 1 0.388898 0.222205 0.061253 1\n Dy Dy22 1 0.138757 0.722487 0.122267 1\n Dy Dy23 1 0.888972 0.222057 0.180669 1\n Dy Dy24 1 0.638987 0.722026 0.246187 1\n Dy Dy25 1 0.333149 0.333701 0.073824 1\n Dy Dy26 1 0.083213 0.833574 0.135661 1\n Dy Dy27 1 0.833596 0.332807 0.195589 1\n Dy Dy28 1 0.583626 0.832746 0.021152 1\n Dy Dy29 1 0.861505 0.276989 0.112342 1\n Dy Dy30 1 0.611368 0.777263 0.168917 1\n Dy Dy31 1 0.361053 0.277892 0.232509 1\n Dy Dy32 1 0.110739 0.778521 0.047511 1\n Dy Dy33 1 0.805068 0.389866 0.042124 1\n Dy Dy34 1 0.555050 0.889902 0.102097 1\n Dy Dy35 1 0.305572 0.388859 0.161286 1\n Dy Dy36 1 0.055567 0.888868 0.226341 1\n Dy Dy37 1 0.999707 0.000587 0.478848 1\n Dy Dy38 1 0.749737 0.500526 0.304410 1\n Dy Dy39 1 0.500120 0.999759 0.364338 1\n Dy Dy40 1 0.250184 0.499632 0.426175 1\n Dy Dy41 1 0.277762 0.444475 0.338714 1\n Dy Dy42 1 0.028284 0.943432 0.397903 1\n Dy Dy43 1 0.778266 0.443468 0.457876 1\n Dy Dy44 1 0.527767 0.944466 0.273659 1\n Dy Dy45 1 0.971965 0.056070 0.331083 1\n Dy Dy46 1 0.721828 0.556344 0.387658 1\n Dy Dy47 1 0.472594 0.054812 0.452489 1\n Dy Dy48 1 0.222280 0.555441 0.267491 1\n Dy Dy49 1 0.916415 0.167171 0.344816 1\n Dy Dy50 1 0.666633 0.666735 0.399708 1\n Dy Dy51 1 0.415826 0.168349 0.461438 1\n Dy Dy52 1 0.166837 0.666327 0.279572 1\n Dy Dy53 1 0.944346 0.111307 0.253813 1\n Dy Dy54 1 0.694361 0.611276 0.319331 1\n Dy Dy55 1 0.444576 0.110846 0.377733 1\n Dy Dy56 1 0.194435 0.611128 0.438747 1\n Dy Dy57 1 0.388679 0.222642 0.309006 1\n Dy Dy58 1 0.138392 0.723217 0.373049 1\n Dy Dy59 1 0.888630 0.222741 0.427565 1\n Dy Dy60 1 0.640652 0.718697 0.488752 1\n Dy Dy61 1 0.332990 0.334018 0.324612 1\n Dy Dy62 1 0.083002 0.833994 0.378731 1\n Dy Dy63 1 0.833455 0.333088 0.446817 1\n Dy Dy64 1 0.583652 0.832694 0.259895 1\n Dy Dy65 1 0.860964 0.278072 0.359005 1\n Dy Dy66 1 0.611306 0.777388 0.419482 1\n Dy Dy67 1 0.361420 0.277158 0.478252 1\n Dy Dy68 1 0.111077 0.777846 0.297249 1\n Dy Dy69 1 0.805618 0.388766 0.287350 1\n Dy Dy70 1 0.555505 0.888991 0.351783 1\n Dy Dy71 1 0.305305 0.389391 0.407225 1\n Dy Dy72 1 0.056785 0.886431 0.468857 1\n", "surface_energy": 1.0850352260631306, "surface_energy_EV_PER_ANG2": 0.06772257522374006, "tasks": { "OUC": 1644, "slab": 1662 } }, { "area_fraction": 0.6081873062386041, "initial_structure": "# generated using pymatgen\ndata_Dy\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57439946\n_cell_length_b 26.66080442\n_cell_length_c 24.76334020\n_cell_angle_alpha 103.42302892\n_cell_angle_beta 90.00450481\n_cell_angle_gamma 82.28470641\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy36\n_cell_volume 2273.42876949\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1 0.000000 0.000000 0.229166 1\n Dy Dy2 1 0.500000 0.000000 0.104166 1\n Dy Dy3 1 0.611292 0.888735 0.243023 1\n Dy Dy4 1 0.111292 0.888735 0.118023 1\n Dy Dy5 1 0.888708 0.111265 0.090309 1\n Dy Dy6 1 0.388708 0.111265 0.215309 1\n Dy Dy7 1 0.666672 0.333333 0.145833 1\n Dy Dy8 1 0.166672 0.333333 0.020833 1\n Dy Dy9 1 0.777954 0.222069 0.034690 1\n Dy Dy10 1 0.277954 0.222069 0.159690 1\n Dy Dy11 1 0.055380 0.444598 0.131977 1\n Dy Dy12 1 0.555380 0.444598 0.006977 1\n Dy Dy13 1 0.833328 0.666667 0.187500 1\n Dy Dy14 1 0.333328 0.666667 0.062500 1\n Dy Dy15 1 0.444620 0.555402 0.201356 1\n Dy Dy16 1 0.944620 0.555402 0.076356 1\n Dy Dy17 1 0.222046 0.777931 0.173642 1\n Dy Dy18 1 0.722046 0.777931 0.048642 1\n Dy Dy19 1 0.000000 0.000000 0.479166 1\n Dy Dy20 1 0.500000 0.000000 0.354166 1\n Dy Dy21 1 0.611292 0.888735 0.493023 1\n Dy Dy22 1 0.111292 0.888735 0.368023 1\n Dy Dy23 1 0.888708 0.111265 0.340309 1\n Dy Dy24 1 0.388708 0.111265 0.465309 1\n Dy Dy25 1 0.666672 0.333333 0.395833 1\n Dy Dy26 1 0.166672 0.333333 0.270833 1\n Dy Dy27 1 0.777954 0.222069 0.284690 1\n Dy Dy28 1 0.277954 0.222069 0.409690 1\n Dy Dy29 1 0.055380 0.444598 0.381977 1\n Dy Dy30 1 0.555380 0.444598 0.256977 1\n Dy Dy31 1 0.833328 0.666667 0.437500 1\n Dy Dy32 1 0.333328 0.666667 0.312500 1\n Dy Dy33 1 0.444620 0.555402 0.451356 1\n Dy Dy34 1 0.944620 0.555402 0.326356 1\n Dy Dy35 1 0.222046 0.777931 0.423642 1\n Dy Dy36 1 0.722046 0.777931 0.298642 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Dy\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57439946\n_cell_length_b 26.66080442\n_cell_length_c 24.76334020\n_cell_angle_alpha 103.42302892\n_cell_angle_beta 90.00450481\n_cell_angle_gamma 82.28470641\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy36\n_cell_volume 2273.42876949\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1 0.000901 0.999042 0.226074 1\n Dy Dy2 1 0.501755 0.998235 0.105319 1\n Dy Dy3 1 0.611063 0.889184 0.244348 1\n Dy Dy4 1 0.112708 0.887374 0.124611 1\n Dy Dy5 1 0.887170 0.112612 0.094117 1\n Dy Dy6 1 0.389731 0.110123 0.214288 1\n Dy Dy7 1 0.667306 0.332899 0.144696 1\n Dy Dy8 1 0.164528 0.335465 0.024399 1\n Dy Dy9 1 0.773872 0.226000 0.039583 1\n Dy Dy10 1 0.278899 0.221129 0.159029 1\n Dy Dy11 1 0.054705 0.445309 0.130379 1\n Dy Dy12 1 0.552353 0.447634 0.011718 1\n Dy Dy13 1 0.834115 0.665845 0.185132 1\n Dy Dy14 1 0.332787 0.667221 0.063072 1\n Dy Dy15 1 0.443686 0.556350 0.202607 1\n Dy Dy16 1 0.944592 0.555291 0.082758 1\n Dy Dy17 1 0.222446 0.777427 0.171724 1\n Dy Dy18 1 0.720421 0.779455 0.052945 1\n Dy Dy19 1 0.002152 0.997866 0.475575 1\n Dy Dy20 1 0.499406 0.000398 0.355342 1\n Dy Dy21 1 0.614297 0.885719 0.488294 1\n Dy Dy22 1 0.111967 0.888015 0.369596 1\n Dy Dy23 1 0.887830 0.112139 0.340984 1\n Dy Dy24 1 0.392743 0.107375 0.460469 1\n Dy Dy25 1 0.664706 0.335293 0.394754 1\n Dy Dy26 1 0.165768 0.334282 0.273943 1\n Dy Dy27 1 0.776876 0.223247 0.285774 1\n Dy Dy28 1 0.279662 0.220573 0.405723 1\n Dy Dy29 1 0.053970 0.445950 0.375338 1\n Dy Dy30 1 0.555628 0.444140 0.255620 1\n Dy Dy31 1 0.833889 0.666106 0.436914 1\n Dy Dy32 1 0.332544 0.667488 0.314877 1\n Dy Dy33 1 0.446267 0.553863 0.447054 1\n Dy Dy34 1 0.944232 0.555909 0.328281 1\n Dy Dy35 1 0.222056 0.778051 0.417248 1\n Dy Dy36 1 0.722971 0.776993 0.297400 1\n", "surface_energy": 1.0032854980891697, "surface_energy_EV_PER_ANG2": 0.06262015829823211, "tasks": { "OUC": 1634, "slab": 1658 } }, { "area_fraction": 0.01329570804680659, "initial_structure": "# generated using pymatgen\ndata_Dy\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.19045946\n_cell_length_b 25.93215432\n_cell_length_c 21.44059617\n_cell_angle_alpha 97.92052169\n_cell_angle_beta 89.99999687\n_cell_angle_gamma 90.00112208\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy54\n_cell_volume 3409.06556861\n_cell_formula_units_Z 54\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1 0.000000 0.000000 0.152778 1\n Dy Dy2 1 0.500000 0.000000 0.069444 1\n Dy Dy3 1 0.333343 0.111261 0.004655 1\n Dy Dy4 1 0.833343 0.111261 0.087988 1\n Dy Dy5 1 0.166657 0.888739 0.050901 1\n Dy Dy6 1 0.666657 0.888739 0.134234 1\n Dy Dy7 1 0.166667 0.666667 0.013889 1\n Dy Dy8 1 0.666667 0.666667 0.097222 1\n Dy Dy9 1 0.000010 0.777927 0.115766 1\n Dy Dy10 1 0.500010 0.777927 0.032432 1\n Dy Dy11 1 0.333323 0.555406 0.078679 1\n Dy Dy12 1 0.833323 0.555406 0.162012 1\n Dy Dy13 1 0.333333 0.333333 0.041667 1\n Dy Dy14 1 0.833333 0.333333 0.125000 1\n Dy Dy15 1 0.166677 0.444594 0.143543 1\n Dy Dy16 1 0.666677 0.444594 0.060210 1\n Dy Dy17 1 0.999990 0.222073 0.023123 1\n Dy Dy18 1 0.499990 0.222073 0.106457 1\n Dy Dy19 1 0.000000 0.000000 0.319444 1\n Dy Dy20 1 0.500000 0.000000 0.236111 1\n Dy Dy21 1 0.333343 0.111261 0.171321 1\n Dy Dy22 1 0.833343 0.111261 0.254655 1\n Dy Dy23 1 0.166657 0.888739 0.217568 1\n Dy Dy24 1 0.666657 0.888739 0.300901 1\n Dy Dy25 1 0.166667 0.666667 0.180556 1\n Dy Dy26 1 0.666667 0.666667 0.263889 1\n Dy Dy27 1 0.000010 0.777927 0.282432 1\n Dy Dy28 1 0.500010 0.777927 0.199099 1\n Dy Dy29 1 0.333323 0.555406 0.245345 1\n Dy Dy30 1 0.833323 0.555406 0.328679 1\n Dy Dy31 1 0.333333 0.333333 0.208333 1\n Dy Dy32 1 0.833333 0.333333 0.291667 1\n Dy Dy33 1 0.166677 0.444594 0.310210 1\n Dy Dy34 1 0.666677 0.444594 0.226877 1\n Dy Dy35 1 0.999990 0.222073 0.189790 1\n Dy Dy36 1 0.499990 0.222073 0.273123 1\n Dy Dy37 1 0.000000 0.000000 0.486111 1\n Dy Dy38 1 0.500000 0.000000 0.402778 1\n Dy Dy39 1 0.333343 0.111261 0.337988 1\n Dy Dy40 1 0.833343 0.111261 0.421321 1\n Dy Dy41 1 0.166657 0.888739 0.384234 1\n Dy Dy42 1 0.666657 0.888739 0.467568 1\n Dy Dy43 1 0.166667 0.666667 0.347222 1\n Dy Dy44 1 0.666667 0.666667 0.430556 1\n Dy Dy45 1 0.000010 0.777927 0.449099 1\n Dy Dy46 1 0.500010 0.777927 0.365766 1\n Dy Dy47 1 0.333323 0.555406 0.412012 1\n Dy Dy48 1 0.833323 0.555406 0.495345 1\n Dy Dy49 1 0.333333 0.333333 0.375000 1\n Dy Dy50 1 0.833333 0.333333 0.458333 1\n Dy Dy51 1 0.166677 0.444594 0.476877 1\n Dy Dy52 1 0.666677 0.444594 0.393543 1\n Dy Dy53 1 0.999990 0.222073 0.356457 1\n Dy Dy54 1 0.499990 0.222073 0.439790 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Dy\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.19045946\n_cell_length_b 25.93215432\n_cell_length_c 21.44059617\n_cell_angle_alpha 97.92052169\n_cell_angle_beta 89.99999687\n_cell_angle_gamma 90.00112208\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy54\n_cell_volume 3409.06556861\n_cell_formula_units_Z 54\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1 0.007284 0.999769 0.155610 1\n Dy Dy2 1 0.507668 0.999664 0.072676 1\n Dy Dy3 1 0.346254 0.120781 0.010990 1\n Dy Dy4 1 0.834916 0.111747 0.090038 1\n Dy Dy5 1 0.138207 0.885111 0.051646 1\n Dy Dy6 1 0.655675 0.889408 0.136637 1\n Dy Dy7 1 0.157538 0.678428 0.022809 1\n Dy Dy8 1 0.656509 0.666796 0.099427 1\n Dy Dy9 1 0.002290 0.779734 0.121633 1\n Dy Dy10 1 0.530802 0.781317 0.036725 1\n Dy Dy11 1 0.307884 0.554059 0.077761 1\n Dy Dy12 1 0.824604 0.555320 0.162510 1\n Dy Dy13 1 0.334238 0.332023 0.045997 1\n Dy Dy14 1 0.833597 0.333368 0.128787 1\n Dy Dy15 1 0.183175 0.444125 0.144719 1\n Dy Dy16 1 0.700812 0.444978 0.061782 1\n Dy Dy17 1 0.964045 0.223083 0.026571 1\n Dy Dy18 1 0.488162 0.223293 0.111226 1\n Dy Dy19 1 0.002301 0.000713 0.321495 1\n Dy Dy20 1 0.502601 0.000320 0.235185 1\n Dy Dy21 1 0.339924 0.111235 0.170276 1\n Dy Dy22 1 0.840115 0.111482 0.257010 1\n Dy Dy23 1 0.162497 0.888854 0.215257 1\n Dy Dy24 1 0.667097 0.889225 0.301772 1\n Dy Dy25 1 0.164347 0.665954 0.178495 1\n Dy Dy26 1 0.664014 0.666346 0.264807 1\n Dy Dy27 1 0.004241 0.777807 0.284730 1\n Dy Dy28 1 0.499639 0.777440 0.198210 1\n Dy Dy29 1 0.326494 0.555179 0.242999 1\n Dy Dy30 1 0.826708 0.555420 0.329738 1\n Dy Dy31 1 0.332113 0.333395 0.206941 1\n Dy Dy32 1 0.834547 0.333272 0.293061 1\n Dy Dy33 1 0.175700 0.445395 0.311076 1\n Dy Dy34 1 0.677410 0.444877 0.224327 1\n Dy Dy35 1 0.990928 0.221270 0.188931 1\n Dy Dy36 1 0.489250 0.221788 0.275674 1\n Dy Dy37 1 0.009194 0.988252 0.477165 1\n Dy Dy38 1 0.510220 0.999872 0.400552 1\n Dy Dy39 1 0.342009 0.111353 0.337500 1\n Dy Dy40 1 0.858708 0.112619 0.422241 1\n Dy Dy41 1 0.164443 0.886934 0.378352 1\n Dy Dy42 1 0.635887 0.885359 0.463268 1\n Dy Dy43 1 0.159331 0.666894 0.344385 1\n Dy Dy44 1 0.658931 0.666999 0.427321 1\n Dy Dy45 1 0.028547 0.781544 0.448345 1\n Dy Dy46 1 0.511063 0.777266 0.363352 1\n Dy Dy47 1 0.331707 0.554917 0.409983 1\n Dy Dy48 1 0.820292 0.545859 0.489024 1\n Dy Dy49 1 0.333089 0.333305 0.371221 1\n Dy Dy50 1 0.832429 0.334653 0.454017 1\n Dy Dy51 1 0.202642 0.443582 0.473451 1\n Dy Dy52 1 0.678486 0.443365 0.388771 1\n Dy Dy53 1 0.983507 0.222546 0.355292 1\n Dy Dy54 1 0.465928 0.221705 0.438229 1\n", "surface_energy": 1.0827182362013013, "surface_energy_EV_PER_ANG2": 0.06757796008458028, "tasks": { "OUC": 1635, "slab": 1660 } } ], "weighted_surface_energy": 1.009251888801053, "weighted_surface_energy_EV_PER_ANG2": 0.06299255113313187 }, { "e_above_hull": 0.009724507499999646, "material_id": "mp-867351", "polymorph": 1, "pretty_formula": "Tc", "shape_factor": 5.15725822720808, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.07640271344455808, "surfaces": [ { "area_fraction": 0.016452728359855763, "initial_structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.84710600\n_cell_length_b 4.78125400\n_cell_length_c 22.08250500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc32\n_cell_volume 934.09572395\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.000000 0.500000 0.062500 1\n Tc Tc2 1 0.000000 0.000000 0.000000 1\n Tc Tc3 1 0.250000 0.333354 0.000000 1\n Tc Tc4 1 0.250000 0.833354 0.062500 1\n Tc Tc5 1 0.500000 0.500000 0.062500 1\n Tc Tc6 1 0.500000 0.000000 0.000000 1\n Tc Tc7 1 0.750000 0.666646 0.000000 1\n Tc Tc8 1 0.750000 0.166646 0.062500 1\n Tc Tc9 1 0.000000 0.500000 0.187500 1\n Tc Tc10 1 0.000000 0.000000 0.125000 1\n Tc Tc11 1 0.250000 0.333354 0.125000 1\n Tc Tc12 1 0.250000 0.833354 0.187500 1\n Tc Tc13 1 0.500000 0.500000 0.187500 1\n Tc Tc14 1 0.500000 0.000000 0.125000 1\n Tc Tc15 1 0.750000 0.666646 0.125000 1\n Tc Tc16 1 0.750000 0.166646 0.187500 1\n Tc Tc17 1 0.000000 0.500000 0.312500 1\n Tc Tc18 1 0.000000 0.000000 0.250000 1\n Tc Tc19 1 0.250000 0.333354 0.250000 1\n Tc Tc20 1 0.250000 0.833354 0.312500 1\n Tc Tc21 1 0.500000 0.500000 0.312500 1\n Tc Tc22 1 0.500000 0.000000 0.250000 1\n Tc Tc23 1 0.750000 0.666646 0.250000 1\n Tc Tc24 1 0.750000 0.166646 0.312500 1\n Tc Tc25 1 0.000000 0.500000 0.437500 1\n Tc Tc26 1 0.000000 0.000000 0.375000 1\n Tc Tc27 1 0.250000 0.333354 0.375000 1\n Tc Tc28 1 0.250000 0.833354 0.437500 1\n Tc Tc29 1 0.500000 0.500000 0.437500 1\n Tc Tc30 1 0.500000 0.000000 0.375000 1\n Tc Tc31 1 0.750000 0.666646 0.375000 1\n Tc Tc32 1 0.750000 0.166646 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.84710600\n_cell_length_b 4.78125400\n_cell_length_c 22.08250500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc32\n_cell_volume 934.09572395\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.000000 0.500000 0.059976 1\n Tc Tc2 1 0.000000 0.000000 0.009429 1\n Tc Tc3 1 0.250000 0.322900 0.005852 1\n Tc Tc4 1 0.250000 0.843758 0.059647 1\n Tc Tc5 1 0.500000 0.500000 0.059976 1\n Tc Tc6 1 0.500000 0.000000 0.009429 1\n Tc Tc7 1 0.750000 0.677100 0.005852 1\n Tc Tc8 1 0.750000 0.156242 0.059647 1\n Tc Tc9 1 0.000000 0.500000 0.185337 1\n Tc Tc10 1 0.000000 0.000000 0.124932 1\n Tc Tc11 1 0.250000 0.329428 0.123884 1\n Tc Tc12 1 0.250000 0.832921 0.187142 1\n Tc Tc13 1 0.500000 0.500000 0.185337 1\n Tc Tc14 1 0.500000 0.000000 0.124932 1\n Tc Tc15 1 0.750000 0.670572 0.123884 1\n Tc Tc16 1 0.750000 0.167079 0.187142 1\n Tc Tc17 1 0.000000 0.500000 0.312568 1\n Tc Tc18 1 0.000000 0.000000 0.252163 1\n Tc Tc19 1 0.250000 0.332921 0.250358 1\n Tc Tc20 1 0.250000 0.829428 0.313616 1\n Tc Tc21 1 0.500000 0.500000 0.312568 1\n Tc Tc22 1 0.500000 0.000000 0.252163 1\n Tc Tc23 1 0.750000 0.667079 0.250358 1\n Tc Tc24 1 0.750000 0.170572 0.313616 1\n Tc Tc25 1 0.000000 0.500000 0.428071 1\n Tc Tc26 1 0.000000 0.000000 0.377524 1\n Tc Tc27 1 0.250000 0.343758 0.377853 1\n Tc Tc28 1 0.250000 0.822900 0.431648 1\n Tc Tc29 1 0.500000 0.500000 0.428071 1\n Tc Tc30 1 0.500000 0.000000 0.377524 1\n Tc Tc31 1 0.750000 0.656242 0.377853 1\n Tc Tc32 1 0.750000 0.177100 0.431648 1\n", "surface_energy": 2.800588870566654, "surface_energy_EV_PER_ANG2": 0.17479901656822733, "tasks": { "OUC": 945, "slab": 1158 } }, { "area_fraction": 0.04976081773539019, "initial_structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.84596400\n_cell_length_b 7.30347040\n_cell_length_c 22.08531500\n_cell_angle_alpha 79.10575189\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc48\n_cell_volume 1401.13396326\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.000000 0.666667 0.062500 1\n Tc Tc2 1 0.000000 0.333333 0.020833 1\n Tc Tc3 1 0.000000 0.000000 0.104167 1\n Tc Tc4 1 0.250000 0.555583 0.006943 1\n Tc Tc5 1 0.250000 0.222249 0.090276 1\n Tc Tc6 1 0.250000 0.888916 0.048609 1\n Tc Tc7 1 0.500000 0.666667 0.062500 1\n Tc Tc8 1 0.500000 0.333333 0.020833 1\n Tc Tc9 1 0.500000 0.000000 0.104167 1\n Tc Tc10 1 0.750000 0.777751 0.118057 1\n Tc Tc11 1 0.750000 0.444417 0.076391 1\n Tc Tc12 1 0.750000 0.111084 0.034724 1\n Tc Tc13 1 0.000000 0.666667 0.187500 1\n Tc Tc14 1 0.000000 0.333333 0.145833 1\n Tc Tc15 1 0.000000 0.000000 0.229167 1\n Tc Tc16 1 0.250000 0.555583 0.131943 1\n Tc Tc17 1 0.250000 0.222249 0.215276 1\n Tc Tc18 1 0.250000 0.888916 0.173609 1\n Tc Tc19 1 0.500000 0.666667 0.187500 1\n Tc Tc20 1 0.500000 0.333333 0.145833 1\n Tc Tc21 1 0.500000 0.000000 0.229167 1\n Tc Tc22 1 0.750000 0.777751 0.243057 1\n Tc Tc23 1 0.750000 0.444417 0.201391 1\n Tc Tc24 1 0.750000 0.111084 0.159724 1\n Tc Tc25 1 0.000000 0.666667 0.312500 1\n Tc Tc26 1 0.000000 0.333333 0.270833 1\n Tc Tc27 1 0.000000 0.000000 0.354167 1\n Tc Tc28 1 0.250000 0.555583 0.256943 1\n Tc Tc29 1 0.250000 0.222249 0.340276 1\n Tc Tc30 1 0.250000 0.888916 0.298609 1\n Tc Tc31 1 0.500000 0.666667 0.312500 1\n Tc Tc32 1 0.500000 0.333333 0.270833 1\n Tc Tc33 1 0.500000 0.000000 0.354167 1\n Tc Tc34 1 0.750000 0.777751 0.368057 1\n Tc Tc35 1 0.750000 0.444417 0.326391 1\n Tc Tc36 1 0.750000 0.111084 0.284724 1\n Tc Tc37 1 0.000000 0.666667 0.437500 1\n Tc Tc38 1 0.000000 0.333333 0.395833 1\n Tc Tc39 1 0.000000 0.000000 0.479167 1\n Tc Tc40 1 0.250000 0.555583 0.381943 1\n Tc Tc41 1 0.250000 0.222249 0.465276 1\n Tc Tc42 1 0.250000 0.888916 0.423609 1\n Tc Tc43 1 0.500000 0.666667 0.437500 1\n Tc Tc44 1 0.500000 0.333333 0.395833 1\n Tc Tc45 1 0.500000 0.000000 0.479167 1\n Tc Tc46 1 0.750000 0.777751 0.493057 1\n Tc Tc47 1 0.750000 0.444417 0.451391 1\n Tc Tc48 1 0.750000 0.111084 0.409724 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.84596400\n_cell_length_b 7.30347040\n_cell_length_c 22.08531500\n_cell_angle_alpha 79.10575189\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc48\n_cell_volume 1401.13396326\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.008051 0.658850 0.068489 1\n Tc Tc2 1 0.991258 0.336516 0.030028 1\n Tc Tc3 1 0.003221 0.002168 0.102178 1\n Tc Tc4 1 0.250000 0.534703 0.013365 1\n Tc Tc5 1 0.250000 0.231925 0.086815 1\n Tc Tc6 1 0.250000 0.880016 0.053723 1\n Tc Tc7 1 0.491949 0.658850 0.068489 1\n Tc Tc8 1 0.508742 0.336516 0.030028 1\n Tc Tc9 1 0.496779 0.002168 0.102178 1\n Tc Tc10 1 0.750000 0.777727 0.113367 1\n Tc Tc11 1 0.750000 0.445215 0.077540 1\n Tc Tc12 1 0.750000 0.117639 0.039874 1\n Tc Tc13 1 0.994198 0.662793 0.187199 1\n Tc Tc14 1 0.003743 0.330701 0.146313 1\n Tc Tc15 1 0.997205 0.998194 0.227036 1\n Tc Tc16 1 0.250000 0.554318 0.132011 1\n Tc Tc17 1 0.250000 0.218138 0.216315 1\n Tc Tc18 1 0.250000 0.882846 0.173605 1\n Tc Tc19 1 0.505802 0.662793 0.187199 1\n Tc Tc20 1 0.496257 0.330701 0.146313 1\n Tc Tc21 1 0.502795 0.998194 0.227036 1\n Tc Tc22 1 0.750000 0.776823 0.242074 1\n Tc Tc23 1 0.750000 0.442638 0.200903 1\n Tc Tc24 1 0.750000 0.112258 0.157100 1\n Tc Tc25 1 0.005802 0.670541 0.312801 1\n Tc Tc26 1 0.002795 0.335139 0.272964 1\n Tc Tc27 1 0.996257 0.002632 0.353687 1\n Tc Tc28 1 0.250000 0.556511 0.257926 1\n Tc Tc29 1 0.250000 0.221075 0.342900 1\n Tc Tc30 1 0.250000 0.890695 0.299097 1\n Tc Tc31 1 0.494198 0.670541 0.312801 1\n Tc Tc32 1 0.497205 0.335139 0.272964 1\n Tc Tc33 1 0.503743 0.002632 0.353687 1\n Tc Tc34 1 0.750000 0.779016 0.367989 1\n Tc Tc35 1 0.750000 0.450487 0.326395 1\n Tc Tc36 1 0.750000 0.115195 0.283685 1\n Tc Tc37 1 0.991949 0.674484 0.431511 1\n Tc Tc38 1 0.996779 0.331165 0.397822 1\n Tc Tc39 1 0.008742 0.996817 0.469972 1\n Tc Tc40 1 0.250000 0.555607 0.386633 1\n Tc Tc41 1 0.250000 0.215694 0.460126 1\n Tc Tc42 1 0.250000 0.888118 0.422460 1\n Tc Tc43 1 0.508051 0.674484 0.431511 1\n Tc Tc44 1 0.503221 0.331165 0.397822 1\n Tc Tc45 1 0.491258 0.996817 0.469972 1\n Tc Tc46 1 0.750000 0.798631 0.486635 1\n Tc Tc47 1 0.750000 0.453317 0.446277 1\n Tc Tc48 1 0.750000 0.101408 0.413185 1\n", "surface_energy": 2.769203617869109, "surface_energy_EV_PER_ANG2": 0.17284010308259093, "tasks": { "OUC": 949, "slab": 1710 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76093985\n_cell_length_b 17.90466454\n_cell_length_c 28.68713057\n_cell_angle_alpha 97.67293074\n_cell_angle_beta 89.99999749\n_cell_angle_gamma 85.57804360\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc48\n_cell_volume 1401.15426983\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.000000 0.000000 0.000000 1\n Tc Tc2 1 0.750000 0.500000 0.041667 1\n Tc Tc3 1 0.500000 0.000000 0.083333 1\n Tc Tc4 1 0.250000 0.500000 0.125000 1\n Tc Tc5 1 0.312500 0.375000 0.059026 1\n Tc Tc6 1 0.062500 0.875000 0.100692 1\n Tc Tc7 1 0.812500 0.375000 0.142359 1\n Tc Tc8 1 0.562500 0.875000 0.017359 1\n Tc Tc9 1 0.875000 0.250000 0.020833 1\n Tc Tc10 1 0.625000 0.750000 0.062500 1\n Tc Tc11 1 0.375000 0.250000 0.104167 1\n Tc Tc12 1 0.125000 0.750000 0.145833 1\n Tc Tc13 1 0.937500 0.125000 0.065974 1\n Tc Tc14 1 0.687500 0.625000 0.107641 1\n Tc Tc15 1 0.437500 0.125000 0.149308 1\n Tc Tc16 1 0.187500 0.625000 0.024308 1\n Tc Tc17 1 0.000000 0.000000 0.166667 1\n Tc Tc18 1 0.750000 0.500000 0.208333 1\n Tc Tc19 1 0.500000 0.000000 0.250000 1\n Tc Tc20 1 0.250000 0.500000 0.291667 1\n Tc Tc21 1 0.312500 0.375000 0.225692 1\n Tc Tc22 1 0.062500 0.875000 0.267359 1\n Tc Tc23 1 0.812500 0.375000 0.309026 1\n Tc Tc24 1 0.562500 0.875000 0.184026 1\n Tc Tc25 1 0.875000 0.250000 0.187500 1\n Tc Tc26 1 0.625000 0.750000 0.229167 1\n Tc Tc27 1 0.375000 0.250000 0.270833 1\n Tc Tc28 1 0.125000 0.750000 0.312500 1\n Tc Tc29 1 0.937500 0.125000 0.232641 1\n Tc Tc30 1 0.687500 0.625000 0.274308 1\n Tc Tc31 1 0.437500 0.125000 0.315974 1\n Tc Tc32 1 0.187500 0.625000 0.190974 1\n Tc Tc33 1 0.000000 0.000000 0.333333 1\n Tc Tc34 1 0.750000 0.500000 0.375000 1\n Tc Tc35 1 0.500000 0.000000 0.416667 1\n Tc Tc36 1 0.250000 0.500000 0.458333 1\n Tc Tc37 1 0.312500 0.375000 0.392359 1\n Tc Tc38 1 0.062500 0.875000 0.434026 1\n Tc Tc39 1 0.812500 0.375000 0.475692 1\n Tc Tc40 1 0.562500 0.875000 0.350692 1\n Tc Tc41 1 0.875000 0.250000 0.354167 1\n Tc Tc42 1 0.625000 0.750000 0.395833 1\n Tc Tc43 1 0.375000 0.250000 0.437500 1\n Tc Tc44 1 0.125000 0.750000 0.479167 1\n Tc Tc45 1 0.937500 0.125000 0.399308 1\n Tc Tc46 1 0.687500 0.625000 0.440974 1\n Tc Tc47 1 0.437500 0.125000 0.482641 1\n Tc Tc48 1 0.187500 0.625000 0.357641 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76093985\n_cell_length_b 17.90466454\n_cell_length_c 28.68713057\n_cell_angle_alpha 97.67293074\n_cell_angle_beta 89.99999749\n_cell_angle_gamma 85.57804360\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc48\n_cell_volume 1401.15426983\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.998330 0.003340 0.007495 1\n Tc Tc2 1 0.750116 0.499769 0.046602 1\n Tc Tc3 1 0.502351 0.995298 0.085283 1\n Tc Tc4 1 0.248788 0.502424 0.125828 1\n Tc Tc5 1 0.313934 0.372132 0.058338 1\n Tc Tc6 1 0.063022 0.873957 0.099619 1\n Tc Tc7 1 0.812454 0.375091 0.139718 1\n Tc Tc8 1 0.558904 0.882191 0.021009 1\n Tc Tc9 1 0.876220 0.247559 0.026332 1\n Tc Tc10 1 0.626746 0.746508 0.062885 1\n Tc Tc11 1 0.374609 0.250782 0.105161 1\n Tc Tc12 1 0.125331 0.749337 0.144869 1\n Tc Tc13 1 0.937556 0.124889 0.064591 1\n Tc Tc14 1 0.687770 0.624461 0.105981 1\n Tc Tc15 1 0.436823 0.126353 0.149052 1\n Tc Tc16 1 0.188807 0.622387 0.027098 1\n Tc Tc17 1 0.999267 0.001466 0.167913 1\n Tc Tc18 1 0.750051 0.499897 0.208817 1\n Tc Tc19 1 0.499983 0.000034 0.250841 1\n Tc Tc20 1 0.249640 0.500719 0.290535 1\n Tc Tc21 1 0.312583 0.374834 0.224912 1\n Tc Tc22 1 0.062082 0.875836 0.267692 1\n Tc Tc23 1 0.812624 0.374751 0.307380 1\n Tc Tc24 1 0.562605 0.874790 0.183948 1\n Tc Tc25 1 0.874926 0.250148 0.187892 1\n Tc Tc26 1 0.624309 0.751382 0.229370 1\n Tc Tc27 1 0.375121 0.249758 0.270709 1\n Tc Tc28 1 0.124762 0.750476 0.311662 1\n Tc Tc29 1 0.937647 0.124706 0.231946 1\n Tc Tc30 1 0.687506 0.624989 0.274624 1\n Tc Tc31 1 0.437449 0.125102 0.315153 1\n Tc Tc32 1 0.187354 0.625292 0.192274 1\n Tc Tc33 1 0.000013 0.999975 0.335665 1\n Tc Tc34 1 0.751190 0.497621 0.373823 1\n Tc Tc35 1 0.498474 0.003051 0.420021 1\n Tc Tc36 1 0.250801 0.498398 0.453001 1\n Tc Tc37 1 0.311877 0.376246 0.392490 1\n Tc Tc38 1 0.063426 0.873148 0.432772 1\n Tc Tc39 1 0.812000 0.376000 0.471716 1\n Tc Tc40 1 0.562933 0.874134 0.351074 1\n Tc Tc41 1 0.875166 0.249669 0.355116 1\n Tc Tc42 1 0.624597 0.750805 0.394917 1\n Tc Tc43 1 0.375310 0.249381 0.437824 1\n Tc Tc44 1 0.125077 0.749846 0.472710 1\n Tc Tc45 1 0.937165 0.125669 0.398002 1\n Tc Tc46 1 0.687010 0.625980 0.440596 1\n Tc Tc47 1 0.437638 0.124725 0.474927 1\n Tc Tc48 1 0.187652 0.624696 0.359815 1\n", "surface_energy": 2.9035095065035397, "surface_energy_EV_PER_ANG2": 0.18122281769641793, "tasks": { "OUC": 959, "slab": 1714 } }, { "area_fraction": 0.0018611500895584106, "initial_structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78113000\n_cell_length_b 17.90457747\n_cell_length_c 22.08769100\n_cell_angle_alpha 94.42201514\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 82.32712759\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc64\n_cell_volume 1868.18845424\n_cell_formula_units_Z 64\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.750000 0.500000 0.031250 1\n Tc Tc2 1 0.000000 0.000000 0.000000 1\n Tc Tc3 1 0.500000 0.000000 0.062500 1\n Tc Tc4 1 0.250000 0.500000 0.093750 1\n Tc Tc5 1 0.729154 0.875000 0.117188 1\n Tc Tc6 1 0.979154 0.375000 0.085938 1\n Tc Tc7 1 0.479154 0.375000 0.023437 1\n Tc Tc8 1 0.229154 0.875000 0.054687 1\n Tc Tc9 1 0.625000 0.750000 0.046875 1\n Tc Tc10 1 0.875000 0.250000 0.015625 1\n Tc Tc11 1 0.375000 0.250000 0.078125 1\n Tc Tc12 1 0.125000 0.750000 0.109375 1\n Tc Tc13 1 0.520846 0.625000 0.101562 1\n Tc Tc14 1 0.770846 0.125000 0.070312 1\n Tc Tc15 1 0.270846 0.125000 0.007812 1\n Tc Tc16 1 0.020846 0.625000 0.039062 1\n Tc Tc17 1 0.750000 0.500000 0.156250 1\n Tc Tc18 1 0.000000 0.000000 0.125000 1\n Tc Tc19 1 0.500000 0.000000 0.187500 1\n Tc Tc20 1 0.250000 0.500000 0.218750 1\n Tc Tc21 1 0.729154 0.875000 0.242188 1\n Tc Tc22 1 0.979154 0.375000 0.210938 1\n Tc Tc23 1 0.479154 0.375000 0.148438 1\n Tc Tc24 1 0.229154 0.875000 0.179688 1\n Tc Tc25 1 0.625000 0.750000 0.171875 1\n Tc Tc26 1 0.875000 0.250000 0.140625 1\n Tc Tc27 1 0.375000 0.250000 0.203125 1\n Tc Tc28 1 0.125000 0.750000 0.234375 1\n Tc Tc29 1 0.520846 0.625000 0.226562 1\n Tc Tc30 1 0.770846 0.125000 0.195312 1\n Tc Tc31 1 0.270846 0.125000 0.132812 1\n Tc Tc32 1 0.020846 0.625000 0.164062 1\n Tc Tc33 1 0.750000 0.500000 0.281250 1\n Tc Tc34 1 0.000000 0.000000 0.250000 1\n Tc Tc35 1 0.500000 0.000000 0.312500 1\n Tc Tc36 1 0.250000 0.500000 0.343750 1\n Tc Tc37 1 0.729154 0.875000 0.367188 1\n Tc Tc38 1 0.979154 0.375000 0.335938 1\n Tc Tc39 1 0.479154 0.375000 0.273438 1\n Tc Tc40 1 0.229154 0.875000 0.304688 1\n Tc Tc41 1 0.625000 0.750000 0.296875 1\n Tc Tc42 1 0.875000 0.250000 0.265625 1\n Tc Tc43 1 0.375000 0.250000 0.328125 1\n Tc Tc44 1 0.125000 0.750000 0.359375 1\n Tc Tc45 1 0.520846 0.625000 0.351562 1\n Tc Tc46 1 0.770846 0.125000 0.320312 1\n Tc Tc47 1 0.270846 0.125000 0.257812 1\n Tc Tc48 1 0.020846 0.625000 0.289062 1\n Tc Tc49 1 0.750000 0.500000 0.406250 1\n Tc Tc50 1 0.000000 0.000000 0.375000 1\n Tc Tc51 1 0.500000 0.000000 0.437500 1\n Tc Tc52 1 0.250000 0.500000 0.468750 1\n Tc Tc53 1 0.729154 0.875000 0.492188 1\n Tc Tc54 1 0.979154 0.375000 0.460938 1\n Tc Tc55 1 0.479154 0.375000 0.398438 1\n Tc Tc56 1 0.229154 0.875000 0.429688 1\n Tc Tc57 1 0.625000 0.750000 0.421875 1\n Tc Tc58 1 0.875000 0.250000 0.390625 1\n Tc Tc59 1 0.375000 0.250000 0.453125 1\n Tc Tc60 1 0.125000 0.750000 0.484375 1\n Tc Tc61 1 0.520846 0.625000 0.476562 1\n Tc Tc62 1 0.770846 0.125000 0.445312 1\n Tc Tc63 1 0.270846 0.125000 0.382812 1\n Tc Tc64 1 0.020846 0.625000 0.414062 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78113000\n_cell_length_b 17.90457747\n_cell_length_c 22.08769100\n_cell_angle_alpha 94.42201514\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 82.32712759\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc64\n_cell_volume 1868.18845424\n_cell_formula_units_Z 64\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.747996 0.499146 0.040693 1\n Tc Tc2 1 0.003910 0.998168 0.012023 1\n Tc Tc3 1 0.486425 0.005226 0.065151 1\n Tc Tc4 1 0.250233 0.500907 0.090692 1\n Tc Tc5 1 0.725972 0.876281 0.112068 1\n Tc Tc6 1 0.968309 0.374723 0.082316 1\n Tc Tc7 1 0.490096 0.373652 0.028847 1\n Tc Tc8 1 0.243710 0.875373 0.059063 1\n Tc Tc9 1 0.628151 0.750618 0.054933 1\n Tc Tc10 1 0.874412 0.249600 0.025905 1\n Tc Tc11 1 0.377771 0.248974 0.075909 1\n Tc Tc12 1 0.124194 0.747886 0.107269 1\n Tc Tc13 1 0.530637 0.625898 0.098558 1\n Tc Tc14 1 0.780130 0.122901 0.068412 1\n Tc Tc15 1 0.248551 0.121913 0.013392 1\n Tc Tc16 1 0.007678 0.624647 0.043846 1\n Tc Tc17 1 0.751470 0.499313 0.155664 1\n Tc Tc18 1 0.997701 0.001370 0.127396 1\n Tc Tc19 1 0.498388 0.001107 0.187640 1\n Tc Tc20 1 0.252191 0.498883 0.216071 1\n Tc Tc21 1 0.734361 0.874652 0.239211 1\n Tc Tc22 1 0.977426 0.374801 0.211163 1\n Tc Tc23 1 0.482310 0.374797 0.146772 1\n Tc Tc24 1 0.233064 0.875617 0.178251 1\n Tc Tc25 1 0.623648 0.751973 0.170302 1\n Tc Tc26 1 0.872852 0.251279 0.141063 1\n Tc Tc27 1 0.374020 0.251927 0.201520 1\n Tc Tc28 1 0.126900 0.750187 0.231753 1\n Tc Tc29 1 0.520247 0.624625 0.224991 1\n Tc Tc30 1 0.768186 0.125656 0.195914 1\n Tc Tc31 1 0.262098 0.125620 0.133113 1\n Tc Tc32 1 0.016643 0.624437 0.162472 1\n Tc Tc33 1 0.748369 0.502150 0.283603 1\n Tc Tc34 1 0.999528 0.000805 0.253300 1\n Tc Tc35 1 0.501461 0.999184 0.312451 1\n Tc Tc36 1 0.249487 0.499216 0.343775 1\n Tc Tc37 1 0.737500 0.872328 0.363322 1\n Tc Tc38 1 0.981099 0.374708 0.337523 1\n Tc Tc39 1 0.479642 0.374916 0.274137 1\n Tc Tc40 1 0.232935 0.873891 0.303984 1\n Tc Tc41 1 0.628171 0.746627 0.297209 1\n Tc Tc42 1 0.874924 0.249455 0.268779 1\n Tc Tc43 1 0.372666 0.250329 0.329222 1\n Tc Tc44 1 0.126966 0.751807 0.359941 1\n Tc Tc45 1 0.519418 0.624304 0.352549 1\n Tc Tc46 1 0.764482 0.125163 0.322425 1\n Tc Tc47 1 0.269597 0.125022 0.259376 1\n Tc Tc48 1 0.023699 0.624055 0.288601 1\n Tc Tc49 1 0.750970 0.498623 0.408358 1\n Tc Tc50 1 0.997422 0.002105 0.377242 1\n Tc Tc51 1 0.518731 0.994588 0.431028 1\n Tc Tc52 1 0.250988 0.502579 0.459072 1\n Tc Tc53 1 0.757289 0.876760 0.481936 1\n Tc Tc54 1 0.991345 0.375232 0.455780 1\n Tc Tc55 1 0.466238 0.375274 0.402037 1\n Tc Tc56 1 0.209356 0.876735 0.431076 1\n Tc Tc57 1 0.621005 0.755920 0.424023 1\n Tc Tc58 1 0.875643 0.249274 0.394527 1\n Tc Tc59 1 0.372989 0.250727 0.444249 1\n Tc Tc60 1 0.130490 0.746185 0.474612 1\n Tc Tc61 1 0.513043 0.627660 0.469952 1\n Tc Tc62 1 0.748426 0.123484 0.440985 1\n Tc Tc63 1 0.282010 0.123122 0.386774 1\n Tc Tc64 1 0.024433 0.625615 0.415780 1\n", "surface_energy": 2.846788044923462, "surface_energy_EV_PER_ANG2": 0.1776825423612153, "tasks": { "OUC": 950, "slab": 1254 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.30393392\n_cell_length_b 9.26491400\n_cell_length_c 21.91660456\n_cell_angle_alpha 93.22744825\n_cell_angle_beta 98.20595365\n_cell_angle_gamma 106.36575169\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc47\n_cell_volume 1401.14941594\n_cell_formula_units_Z 47\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.116320 0.000000 0.116320 1\n Tc Tc2 1 0.366320 0.000000 0.032987 1\n Tc Tc3 1 0.741321 0.000000 0.074654 1\n Tc Tc4 1 0.439213 0.750004 0.078128 1\n Tc Tc5 1 0.814213 0.750004 0.119794 1\n Tc Tc6 1 0.064213 0.750004 0.036461 1\n Tc Tc7 1 0.553820 0.500000 0.053820 1\n Tc Tc8 1 0.928820 0.500000 0.095487 1\n Tc Tc9 1 0.043427 0.249996 0.071180 1\n Tc Tc10 1 0.418428 0.249996 0.112846 1\n Tc Tc11 1 0.668428 0.249996 0.029513 1\n Tc Tc12 1 0.241320 0.000000 0.241320 1\n Tc Tc13 1 0.491320 0.000000 0.157987 1\n Tc Tc14 1 0.866321 0.000000 0.199654 1\n Tc Tc15 1 0.564213 0.750004 0.203128 1\n Tc Tc16 1 0.939213 0.750004 0.244794 1\n Tc Tc17 1 0.189213 0.750004 0.161461 1\n Tc Tc18 1 0.303821 0.500000 0.137154 1\n Tc Tc19 1 0.678820 0.500000 0.178820 1\n Tc Tc20 1 0.053820 0.500000 0.220487 1\n Tc Tc21 1 0.168427 0.249996 0.196180 1\n Tc Tc22 1 0.543428 0.249996 0.237846 1\n Tc Tc23 1 0.793428 0.249996 0.154513 1\n Tc Tc24 1 0.366320 0.000000 0.366320 1\n Tc Tc25 1 0.616320 0.000000 0.282987 1\n Tc Tc26 1 0.991321 0.000000 0.324654 1\n Tc Tc27 1 0.689213 0.750004 0.328128 1\n Tc Tc28 1 0.064213 0.750004 0.369794 1\n Tc Tc29 1 0.314213 0.750004 0.286461 1\n Tc Tc30 1 0.428821 0.500000 0.262154 1\n Tc Tc31 1 0.803820 0.500000 0.303820 1\n Tc Tc32 1 0.178820 0.500000 0.345487 1\n Tc Tc33 1 0.293427 0.249996 0.321180 1\n Tc Tc34 1 0.668428 0.249996 0.362846 1\n Tc Tc35 1 0.918428 0.249996 0.279513 1\n Tc Tc36 1 0.491320 0.000000 0.491320 1\n Tc Tc37 1 0.741320 0.000000 0.407987 1\n Tc Tc38 1 0.116321 0.000000 0.449654 1\n Tc Tc39 1 0.814213 0.750004 0.453128 1\n Tc Tc40 1 0.189213 0.750004 0.494794 1\n Tc Tc41 1 0.439213 0.750004 0.411461 1\n Tc Tc42 1 0.553821 0.500000 0.387154 1\n Tc Tc43 1 0.928820 0.500000 0.428820 1\n Tc Tc44 1 0.303820 0.500000 0.470487 1\n Tc Tc45 1 0.418427 0.249996 0.446180 1\n Tc Tc46 1 0.793428 0.249996 0.487846 1\n Tc Tc47 1 0.043428 0.249996 0.404513 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.30393392\n_cell_length_b 9.26491400\n_cell_length_c 21.91660456\n_cell_angle_alpha 93.22744825\n_cell_angle_beta 98.20595365\n_cell_angle_gamma 106.36575169\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc47\n_cell_volume 1401.14941594\n_cell_formula_units_Z 47\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.115384 0.992521 0.112867 1\n Tc Tc2 1 0.374715 0.997746 0.041146 1\n Tc Tc3 1 0.741721 0.008013 0.081079 1\n Tc Tc4 1 0.438033 0.751950 0.080272 1\n Tc Tc5 1 0.813903 0.754767 0.117139 1\n Tc Tc6 1 0.093774 0.737684 0.045959 1\n Tc Tc7 1 0.566179 0.508442 0.064119 1\n Tc Tc8 1 0.923899 0.495370 0.096931 1\n Tc Tc9 1 0.040899 0.249721 0.075151 1\n Tc Tc10 1 0.421094 0.249661 0.109795 1\n Tc Tc11 1 0.654403 0.249017 0.035510 1\n Tc Tc12 1 0.239032 0.005727 0.239450 1\n Tc Tc13 1 0.489915 0.000610 0.157903 1\n Tc Tc14 1 0.861025 0.998252 0.199403 1\n Tc Tc15 1 0.564138 0.748357 0.201960 1\n Tc Tc16 1 0.938106 0.751727 0.244127 1\n Tc Tc17 1 0.191258 0.753933 0.162541 1\n Tc Tc18 1 0.290973 0.492889 0.132748 1\n Tc Tc19 1 0.674655 0.499666 0.178590 1\n Tc Tc20 1 0.052568 0.503782 0.219175 1\n Tc Tc21 1 0.164742 0.252346 0.195736 1\n Tc Tc22 1 0.542517 0.250974 0.237513 1\n Tc Tc23 1 0.789808 0.250958 0.153920 1\n Tc Tc24 1 0.367725 0.999390 0.366404 1\n Tc Tc25 1 0.618608 0.994273 0.284857 1\n Tc Tc26 1 0.996617 0.001748 0.324905 1\n Tc Tc27 1 0.692898 0.747654 0.328572 1\n Tc Tc28 1 0.067833 0.749042 0.370387 1\n Tc Tc29 1 0.315124 0.749026 0.286794 1\n Tc Tc30 1 0.428821 0.500000 0.262154 1\n Tc Tc31 1 0.805072 0.496218 0.305132 1\n Tc Tc32 1 0.182985 0.500334 0.345717 1\n Tc Tc33 1 0.293502 0.251643 0.322348 1\n Tc Tc34 1 0.666383 0.246067 0.361766 1\n Tc Tc35 1 0.919535 0.248273 0.280180 1\n Tc Tc36 1 0.482925 0.002254 0.483161 1\n Tc Tc37 1 0.742256 0.007479 0.411440 1\n Tc Tc38 1 0.115921 0.991987 0.443229 1\n Tc Tc39 1 0.816741 0.750279 0.449157 1\n Tc Tc40 1 0.203238 0.750983 0.488797 1\n Tc Tc41 1 0.436547 0.750339 0.414512 1\n Tc Tc42 1 0.566669 0.507111 0.391560 1\n Tc Tc43 1 0.933741 0.504630 0.427376 1\n Tc Tc44 1 0.291461 0.491558 0.460188 1\n Tc Tc45 1 0.419607 0.248050 0.444036 1\n Tc Tc46 1 0.763867 0.262315 0.478348 1\n Tc Tc47 1 0.043738 0.245233 0.407168 1\n", "surface_energy": 2.8448921802460254, "surface_energy_EV_PER_ANG2": 0.17756421178986825, "tasks": { "OUC": 967, "slab": 1711 } }, { "area_fraction": 0.2392783382454418, "initial_structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76069252\n_cell_length_b 2.76069252\n_cell_length_c 35.37782700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001237\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc8\n_cell_volume 233.505872549\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.000000 0.000000 0.000000 1\n Tc Tc2 1 0.333333 0.666667 0.187500 1\n Tc Tc3 1 0.000000 0.000000 0.125000 1\n Tc Tc4 1 0.666667 0.333333 0.062500 1\n Tc Tc5 1 0.000000 0.000000 0.250000 1\n Tc Tc6 1 0.333333 0.666667 0.437500 1\n Tc Tc7 1 0.000000 0.000000 0.375000 1\n Tc Tc8 1 0.666667 0.333333 0.312500 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76069252\n_cell_length_b 2.76069252\n_cell_length_c 35.37782700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001237\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc8\n_cell_volume 233.505872549\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.000000 0.000000 0.002053 1\n Tc Tc2 1 0.333333 0.666667 0.186143 1\n Tc Tc3 1 0.000000 0.000000 0.125730 1\n Tc Tc4 1 0.666667 0.333333 0.060026 1\n Tc Tc5 1 0.000000 0.000000 0.250981 1\n Tc Tc6 1 0.333333 0.666667 0.436012 1\n Tc Tc7 1 0.000000 0.000000 0.377459 1\n Tc Tc8 1 0.666667 0.333333 0.311596 1\n", "surface_energy": 2.2929542762470088, "surface_energy_EV_PER_ANG2": 0.14311495583526757, "tasks": { "OUC": 954, "slab": 1110 } }, { "area_fraction": 0.371406184048705, "initial_structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76036593\n_cell_length_b 10.42876417\n_cell_length_c 28.68868251\n_cell_angle_alpha 117.28948163\n_cell_angle_beta 89.99999859\n_cell_angle_gamma 74.65159772\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc24\n_cell_volume 700.64025406\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.000000 0.000000 0.125000 1\n Tc Tc2 1 0.500000 0.000000 0.041667 1\n Tc Tc3 1 0.750000 0.750000 0.111115 1\n Tc Tc4 1 0.250000 0.750000 0.027782 1\n Tc Tc5 1 0.500000 0.500000 0.041667 1\n Tc Tc6 1 0.000000 0.500000 0.125000 1\n Tc Tc7 1 0.750000 0.250000 0.055551 1\n Tc Tc8 1 0.250000 0.250000 0.138885 1\n Tc Tc9 1 0.000000 0.000000 0.291667 1\n Tc Tc10 1 0.500000 0.000000 0.208333 1\n Tc Tc11 1 0.750000 0.750000 0.277782 1\n Tc Tc12 1 0.250000 0.750000 0.194449 1\n Tc Tc13 1 0.500000 0.500000 0.208333 1\n Tc Tc14 1 0.000000 0.500000 0.291667 1\n Tc Tc15 1 0.750000 0.250000 0.222218 1\n Tc Tc16 1 0.250000 0.250000 0.305551 1\n Tc Tc17 1 0.000000 0.000000 0.458333 1\n Tc Tc18 1 0.500000 0.000000 0.375000 1\n Tc Tc19 1 0.750000 0.750000 0.444449 1\n Tc Tc20 1 0.250000 0.750000 0.361115 1\n Tc Tc21 1 0.500000 0.500000 0.375000 1\n Tc Tc22 1 0.000000 0.500000 0.458333 1\n Tc Tc23 1 0.750000 0.250000 0.388885 1\n Tc Tc24 1 0.250000 0.250000 0.472218 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76036593\n_cell_length_b 10.42876417\n_cell_length_c 28.68868251\n_cell_angle_alpha 117.28948163\n_cell_angle_beta 89.99999859\n_cell_angle_gamma 74.65159772\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc24\n_cell_volume 700.64025406\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.006434 0.993566 0.123548 1\n Tc Tc2 1 0.492825 0.007175 0.046641 1\n Tc Tc3 1 0.754130 0.745870 0.109354 1\n Tc Tc4 1 0.243619 0.756381 0.032044 1\n Tc Tc5 1 0.499587 0.500413 0.044943 1\n Tc Tc6 1 0.000759 0.499241 0.125139 1\n Tc Tc7 1 0.748874 0.251126 0.056663 1\n Tc Tc8 1 0.251751 0.248249 0.137870 1\n Tc Tc9 1 0.003265 0.996735 0.290619 1\n Tc Tc10 1 0.496735 0.003265 0.209381 1\n Tc Tc11 1 0.751351 0.748649 0.277140 1\n Tc Tc12 1 0.249206 0.750794 0.194385 1\n Tc Tc13 1 0.499700 0.500300 0.208486 1\n Tc Tc14 1 0.000300 0.499700 0.291514 1\n Tc Tc15 1 0.748649 0.251351 0.222860 1\n Tc Tc16 1 0.250794 0.249206 0.305615 1\n Tc Tc17 1 0.007175 0.992825 0.453359 1\n Tc Tc18 1 0.493566 0.006434 0.376452 1\n Tc Tc19 1 0.751126 0.748874 0.443337 1\n Tc Tc20 1 0.248249 0.751751 0.362130 1\n Tc Tc21 1 0.499241 0.500759 0.374861 1\n Tc Tc22 1 0.000413 0.499587 0.455057 1\n Tc Tc23 1 0.745870 0.254130 0.390646 1\n Tc Tc24 1 0.256381 0.243619 0.467956 1\n", "surface_energy": 2.753523423165332, "surface_energy_EV_PER_ANG2": 0.17186142226205908, "tasks": { "OUC": 956, "slab": 1707 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76092509\n_cell_length_b 9.26428904\n_cell_length_c 27.60924577\n_cell_angle_alpha 107.33859971\n_cell_angle_beta 119.99998400\n_cell_angle_gamma 81.43050406\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc19\n_cell_volume 583.788191619\n_cell_formula_units_Z 19\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.000000 0.000000 0.070833 1\n Tc Tc2 1 0.666667 0.750000 0.079167 1\n Tc Tc3 1 0.333333 0.250000 0.062500 1\n Tc Tc4 1 0.000000 0.000000 0.170833 1\n Tc Tc5 1 0.666667 0.750000 0.179167 1\n Tc Tc6 1 0.000000 0.500000 0.120833 1\n Tc Tc7 1 0.333333 0.250000 0.162500 1\n Tc Tc8 1 0.000000 0.000000 0.270833 1\n Tc Tc9 1 0.666667 0.750000 0.279167 1\n Tc Tc10 1 0.000000 0.500000 0.220833 1\n Tc Tc11 1 0.333333 0.250000 0.262500 1\n Tc Tc12 1 0.000000 0.000000 0.370833 1\n Tc Tc13 1 0.666667 0.750000 0.379167 1\n Tc Tc14 1 0.000000 0.500000 0.320833 1\n Tc Tc15 1 0.333333 0.250000 0.362500 1\n Tc Tc16 1 0.000000 0.000000 0.470833 1\n Tc Tc17 1 0.666667 0.750000 0.479167 1\n Tc Tc18 1 0.000000 0.500000 0.420833 1\n Tc Tc19 1 0.333333 0.250000 0.462500 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76092509\n_cell_length_b 9.26428904\n_cell_length_c 27.60924577\n_cell_angle_alpha 107.33859971\n_cell_angle_beta 119.99998400\n_cell_angle_gamma 81.43050406\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc19\n_cell_volume 583.788191619\n_cell_formula_units_Z 19\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.029118 0.001394 0.076810 1\n Tc Tc2 1 0.682166 0.751063 0.082381 1\n Tc Tc3 1 0.352865 0.245265 0.065937 1\n Tc Tc4 1 0.001560 0.992883 0.170437 1\n Tc Tc5 1 0.662261 0.749335 0.178227 1\n Tc Tc6 1 0.002122 0.492869 0.120530 1\n Tc Tc7 1 0.325186 0.247146 0.160584 1\n Tc Tc8 1 0.000056 0.000000 0.270833 1\n Tc Tc9 1 0.660998 0.747017 0.277733 1\n Tc Tc10 1 0.995666 0.497482 0.219699 1\n Tc Tc11 1 0.339021 0.252983 0.263934 1\n Tc Tc12 1 0.998399 0.007117 0.371229 1\n Tc Tc13 1 0.674829 0.752854 0.381083 1\n Tc Tc14 1 0.004484 0.502518 0.321967 1\n Tc Tc15 1 0.337663 0.250665 0.363440 1\n Tc Tc16 1 0.970740 0.998606 0.464856 1\n Tc Tc17 1 0.647090 0.754735 0.475730 1\n Tc Tc18 1 0.998025 0.507131 0.421136 1\n Tc Tc19 1 0.317752 0.248937 0.459286 1\n", "surface_energy": 2.762881096756646, "surface_energy_EV_PER_ANG2": 0.17244548233539544, "tasks": { "OUC": 947, "slab": 1696 } }, { "area_fraction": 0.2612624475203592, "initial_structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76069302\n_cell_length_b 8.84445400\n_cell_length_c 27.60692953\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99998285\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc20\n_cell_volume 583.764871546\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.000000 0.000000 0.050000 1\n Tc Tc2 1 0.666667 0.750000 0.083333 1\n Tc Tc3 1 0.000000 0.500000 0.050000 1\n Tc Tc4 1 0.333333 0.250000 0.016667 1\n Tc Tc5 1 0.000000 0.000000 0.150000 1\n Tc Tc6 1 0.666667 0.750000 0.183333 1\n Tc Tc7 1 0.000000 0.500000 0.150000 1\n Tc Tc8 1 0.333333 0.250000 0.116667 1\n Tc Tc9 1 0.000000 0.000000 0.250000 1\n Tc Tc10 1 0.666667 0.750000 0.283333 1\n Tc Tc11 1 0.000000 0.500000 0.250000 1\n Tc Tc12 1 0.333333 0.250000 0.216667 1\n Tc Tc13 1 0.000000 0.000000 0.350000 1\n Tc Tc14 1 0.666667 0.750000 0.383333 1\n Tc Tc15 1 0.000000 0.500000 0.350000 1\n Tc Tc16 1 0.333333 0.250000 0.316667 1\n Tc Tc17 1 0.000000 0.000000 0.450000 1\n Tc Tc18 1 0.666667 0.750000 0.483333 1\n Tc Tc19 1 0.000000 0.500000 0.450000 1\n Tc Tc20 1 0.333333 0.250000 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76069302\n_cell_length_b 8.84445400\n_cell_length_c 27.60692953\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99998285\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc20\n_cell_volume 583.764871546\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.025531 0.004309 0.055106 1\n Tc Tc2 1 0.660493 0.750000 0.082098 1\n Tc Tc3 1 0.025531 0.495691 0.055106 1\n Tc Tc4 1 0.354666 0.250000 0.020934 1\n Tc Tc5 1 0.001386 0.000803 0.150277 1\n Tc Tc6 1 0.655102 0.750000 0.181020 1\n Tc Tc7 1 0.001386 0.499197 0.150277 1\n Tc Tc8 1 0.326553 0.250000 0.115311 1\n Tc Tc9 1 0.000000 0.000000 0.250000 1\n Tc Tc10 1 0.659739 0.750000 0.281947 1\n Tc Tc11 1 0.000000 0.500000 0.250000 1\n Tc Tc12 1 0.340261 0.250000 0.218053 1\n Tc Tc13 1 0.998614 0.999197 0.349723 1\n Tc Tc14 1 0.673447 0.750000 0.384689 1\n Tc Tc15 1 0.998614 0.500803 0.349723 1\n Tc Tc16 1 0.344898 0.250000 0.318980 1\n Tc Tc17 1 0.974469 0.995691 0.444894 1\n Tc Tc18 1 0.645334 0.750000 0.479066 1\n Tc Tc19 1 0.974469 0.504309 0.444894 1\n Tc Tc20 1 0.339507 0.250000 0.417902 1\n", "surface_energy": 2.559026158793932, "surface_energy_EV_PER_ANG2": 0.1597218572960481, "tasks": { "OUC": 951, "slab": 1694 } }, { "area_fraction": 0.005213643415950377, "initial_structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.30484476\n_cell_length_b 9.26511366\n_cell_length_c 22.08494800\n_cell_angle_alpha 98.56777922\n_cell_angle_beta 79.10801034\n_cell_angle_gamma 76.97891613\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc48\n_cell_volume 1401.09035881\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.000000 0.000000 0.000000 1\n Tc Tc2 1 0.333333 0.000000 0.041667 1\n Tc Tc3 1 0.666667 0.000000 0.083333 1\n Tc Tc4 1 0.861098 0.750011 0.118057 1\n Tc Tc5 1 0.194431 0.750011 0.034724 1\n Tc Tc6 1 0.527765 0.750011 0.076390 1\n Tc Tc7 1 0.833333 0.500000 0.041667 1\n Tc Tc8 1 0.166667 0.500000 0.083333 1\n Tc Tc9 1 0.500000 0.500000 0.000000 1\n Tc Tc10 1 0.805569 0.249989 0.090276 1\n Tc Tc11 1 0.138902 0.249989 0.006943 1\n Tc Tc12 1 0.472235 0.249989 0.048610 1\n Tc Tc13 1 0.000000 0.000000 0.125000 1\n Tc Tc14 1 0.333333 0.000000 0.166667 1\n Tc Tc15 1 0.666667 0.000000 0.208333 1\n Tc Tc16 1 0.861098 0.750011 0.243057 1\n Tc Tc17 1 0.194431 0.750011 0.159724 1\n Tc Tc18 1 0.527765 0.750011 0.201390 1\n Tc Tc19 1 0.833333 0.500000 0.166667 1\n Tc Tc20 1 0.166667 0.500000 0.208333 1\n Tc Tc21 1 0.500000 0.500000 0.125000 1\n Tc Tc22 1 0.805569 0.249989 0.215276 1\n Tc Tc23 1 0.138902 0.249989 0.131943 1\n Tc Tc24 1 0.472235 0.249989 0.173610 1\n Tc Tc25 1 0.000000 0.000000 0.250000 1\n Tc Tc26 1 0.333333 0.000000 0.291667 1\n Tc Tc27 1 0.666667 0.000000 0.333333 1\n Tc Tc28 1 0.861098 0.750011 0.368057 1\n Tc Tc29 1 0.194431 0.750011 0.284724 1\n Tc Tc30 1 0.527765 0.750011 0.326390 1\n Tc Tc31 1 0.833333 0.500000 0.291667 1\n Tc Tc32 1 0.166667 0.500000 0.333333 1\n Tc Tc33 1 0.500000 0.500000 0.250000 1\n Tc Tc34 1 0.805569 0.249989 0.340276 1\n Tc Tc35 1 0.138902 0.249989 0.256943 1\n Tc Tc36 1 0.472235 0.249989 0.298610 1\n Tc Tc37 1 0.000000 0.000000 0.375000 1\n Tc Tc38 1 0.333333 0.000000 0.416667 1\n Tc Tc39 1 0.666667 0.000000 0.458333 1\n Tc Tc40 1 0.861098 0.750011 0.493057 1\n Tc Tc41 1 0.194431 0.750011 0.409724 1\n Tc Tc42 1 0.527765 0.750011 0.451390 1\n Tc Tc43 1 0.833333 0.500000 0.416667 1\n Tc Tc44 1 0.166667 0.500000 0.458333 1\n Tc Tc45 1 0.500000 0.500000 0.375000 1\n Tc Tc46 1 0.805569 0.249989 0.465276 1\n Tc Tc47 1 0.138902 0.249989 0.381943 1\n Tc Tc48 1 0.472235 0.249989 0.423610 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.30484476\n_cell_length_b 9.26511366\n_cell_length_c 22.08494800\n_cell_angle_alpha 98.56777922\n_cell_angle_beta 79.10801034\n_cell_angle_gamma 76.97891613\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc48\n_cell_volume 1401.09035881\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.001279 0.003624 0.010414 1\n Tc Tc2 1 0.322849 0.005919 0.049633 1\n Tc Tc3 1 0.663836 0.000793 0.085181 1\n Tc Tc4 1 0.863243 0.746583 0.112456 1\n Tc Tc5 1 0.204446 0.748911 0.037054 1\n Tc Tc6 1 0.525537 0.750918 0.077312 1\n Tc Tc7 1 0.830082 0.490390 0.048380 1\n Tc Tc8 1 0.172706 0.497236 0.081766 1\n Tc Tc9 1 0.492429 0.512612 0.010453 1\n Tc Tc10 1 0.809383 0.247443 0.090360 1\n Tc Tc11 1 0.126014 0.242320 0.012372 1\n Tc Tc12 1 0.463890 0.249051 0.049040 1\n Tc Tc13 1 0.000125 0.001052 0.126302 1\n Tc Tc14 1 0.325107 0.003450 0.167899 1\n Tc Tc15 1 0.663475 0.002405 0.207628 1\n Tc Tc16 1 0.860851 0.748210 0.240386 1\n Tc Tc17 1 0.197117 0.749161 0.157284 1\n Tc Tc18 1 0.527307 0.750959 0.198894 1\n Tc Tc19 1 0.826442 0.506624 0.167254 1\n Tc Tc20 1 0.164093 0.504474 0.207311 1\n Tc Tc21 1 0.497676 0.493625 0.124521 1\n Tc Tc22 1 0.803078 0.249244 0.214922 1\n Tc Tc23 1 0.137564 0.249985 0.131205 1\n Tc Tc24 1 0.468654 0.249437 0.172710 1\n Tc Tc25 1 0.002519 0.998796 0.251969 1\n Tc Tc26 1 0.338612 0.998729 0.292064 1\n Tc Tc27 1 0.670474 0.999321 0.333752 1\n Tc Tc28 1 0.863884 0.746466 0.365456 1\n Tc Tc29 1 0.197232 0.748966 0.284210 1\n Tc Tc30 1 0.534080 0.747510 0.325586 1\n Tc Tc31 1 0.838079 0.493057 0.292706 1\n Tc Tc32 1 0.167896 0.504145 0.334449 1\n Tc Tc33 1 0.499680 0.500045 0.251053 1\n Tc Tc34 1 0.807098 0.245658 0.339395 1\n Tc Tc35 1 0.140652 0.247988 0.258439 1\n Tc Tc36 1 0.472212 0.250020 0.299836 1\n Tc Tc37 1 0.989357 0.009754 0.380570 1\n Tc Tc38 1 0.343268 0.995127 0.409999 1\n Tc Tc39 1 0.678175 0.990282 0.451508 1\n Tc Tc40 1 0.887645 0.755122 0.482669 1\n Tc Tc41 1 0.186376 0.752960 0.411906 1\n Tc Tc42 1 0.533196 0.749925 0.445626 1\n Tc Tc43 1 0.838635 0.509834 0.416923 1\n Tc Tc44 1 0.176565 0.487372 0.447506 1\n Tc Tc45 1 0.502120 0.508541 0.380163 1\n Tc Tc46 1 0.772514 0.261279 0.456872 1\n Tc Tc47 1 0.137487 0.247614 0.384444 1\n Tc Tc48 1 0.475061 0.247062 0.422160 1\n", "surface_energy": 2.8897381545234757, "surface_energy_EV_PER_ANG2": 0.18036327747320657, "tasks": { "OUC": 948, "slab": 1713 } }, { "area_fraction": 0.002872617846860716, "initial_structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78263300\n_cell_length_b 9.26670860\n_cell_length_c 22.07988000\n_cell_angle_alpha 98.56431138\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.04534475\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc29\n_cell_volume 934.121747062\n_cell_formula_units_Z 29\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.000000 0.000000 0.117188 1\n Tc Tc2 1 0.500000 0.000000 0.054688 1\n Tc Tc3 1 0.791676 0.750000 0.101562 1\n Tc Tc4 1 0.250000 0.500000 0.085938 1\n Tc Tc5 1 0.708324 0.250000 0.070312 1\n Tc Tc6 1 0.000000 0.000000 0.242188 1\n Tc Tc7 1 0.500000 0.000000 0.179688 1\n Tc Tc8 1 0.791676 0.750000 0.226562 1\n Tc Tc9 1 0.291676 0.750000 0.164062 1\n Tc Tc10 1 0.750000 0.500000 0.148438 1\n Tc Tc11 1 0.250000 0.500000 0.210938 1\n Tc Tc12 1 0.708324 0.250000 0.195312 1\n Tc Tc13 1 0.208324 0.250000 0.132812 1\n Tc Tc14 1 0.000000 0.000000 0.367188 1\n Tc Tc15 1 0.500000 0.000000 0.304688 1\n Tc Tc16 1 0.791676 0.750000 0.351562 1\n Tc Tc17 1 0.291676 0.750000 0.289062 1\n Tc Tc18 1 0.750000 0.500000 0.273438 1\n Tc Tc19 1 0.250000 0.500000 0.335938 1\n Tc Tc20 1 0.708324 0.250000 0.320312 1\n Tc Tc21 1 0.208324 0.250000 0.257812 1\n Tc Tc22 1 0.000000 0.000000 0.492188 1\n Tc Tc23 1 0.500000 0.000000 0.429688 1\n Tc Tc24 1 0.791676 0.750000 0.476562 1\n Tc Tc25 1 0.291676 0.750000 0.414062 1\n Tc Tc26 1 0.750000 0.500000 0.398438 1\n Tc Tc27 1 0.250000 0.500000 0.460938 1\n Tc Tc28 1 0.708324 0.250000 0.445312 1\n Tc Tc29 1 0.208324 0.250000 0.382812 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78263300\n_cell_length_b 9.26670860\n_cell_length_c 22.07988000\n_cell_angle_alpha 98.56431138\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.04534475\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc29\n_cell_volume 934.121747062\n_cell_formula_units_Z 29\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.984221 0.010657 0.119305 1\n Tc Tc2 1 0.502819 0.995163 0.066760 1\n Tc Tc3 1 0.808204 0.749837 0.106131 1\n Tc Tc4 1 0.249212 0.500414 0.094993 1\n Tc Tc5 1 0.681134 0.244331 0.075481 1\n Tc Tc6 1 0.999216 0.000568 0.240261 1\n Tc Tc7 1 0.495817 0.005591 0.181970 1\n Tc Tc8 1 0.791978 0.750179 0.224631 1\n Tc Tc9 1 0.289516 0.751537 0.158544 1\n Tc Tc10 1 0.752301 0.494917 0.145678 1\n Tc Tc11 1 0.243892 0.505045 0.209381 1\n Tc Tc12 1 0.697493 0.252920 0.195603 1\n Tc Tc13 1 0.214245 0.247820 0.130717 1\n Tc Tc14 1 0.004183 0.994409 0.364906 1\n Tc Tc15 1 0.500784 0.999432 0.306615 1\n Tc Tc16 1 0.802507 0.747080 0.351271 1\n Tc Tc17 1 0.295654 0.749321 0.287377 1\n Tc Tc18 1 0.750000 0.500000 0.273438 1\n Tc Tc19 1 0.256108 0.494955 0.337495 1\n Tc Tc20 1 0.708022 0.249821 0.322243 1\n Tc Tc21 1 0.204346 0.250679 0.259497 1\n Tc Tc22 1 0.997181 0.004837 0.480116 1\n Tc Tc23 1 0.515779 0.989343 0.427571 1\n Tc Tc24 1 0.818866 0.755669 0.471393 1\n Tc Tc25 1 0.285755 0.752180 0.416157 1\n Tc Tc26 1 0.747699 0.505083 0.401198 1\n Tc Tc27 1 0.250788 0.499586 0.451883 1\n Tc Tc28 1 0.691796 0.250163 0.440743 1\n Tc Tc29 1 0.210484 0.248463 0.388330 1\n", "surface_energy": 2.8807438234845972, "surface_energy_EV_PER_ANG2": 0.17980189545929928, "tasks": { "OUC": 946, "slab": 1703 } }, { "area_fraction": 0.05189207273787846, "initial_structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78221999\n_cell_length_b 9.26471632\n_cell_length_c 22.08579802\n_cell_angle_alpha 107.33648016\n_cell_angle_beta 90.00000592\n_cell_angle_gamma 89.99999739\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc32\n_cell_volume 934.077973358\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.000000 0.000000 0.000000 1\n Tc Tc2 1 0.500000 0.000000 0.062500 1\n Tc Tc3 1 0.333341 0.250000 0.031250 1\n Tc Tc4 1 0.833341 0.250000 0.093750 1\n Tc Tc5 1 0.000000 0.500000 0.062500 1\n Tc Tc6 1 0.500000 0.500000 0.000000 1\n Tc Tc7 1 0.166659 0.750000 0.031250 1\n Tc Tc8 1 0.666659 0.750000 0.093750 1\n Tc Tc9 1 0.000000 0.000000 0.125000 1\n Tc Tc10 1 0.500000 0.000000 0.187500 1\n Tc Tc11 1 0.333341 0.250000 0.156250 1\n Tc Tc12 1 0.833341 0.250000 0.218750 1\n Tc Tc13 1 0.000000 0.500000 0.187500 1\n Tc Tc14 1 0.500000 0.500000 0.125000 1\n Tc Tc15 1 0.166659 0.750000 0.156250 1\n Tc Tc16 1 0.666659 0.750000 0.218750 1\n Tc Tc17 1 0.000000 0.000000 0.250000 1\n Tc Tc18 1 0.500000 0.000000 0.312500 1\n Tc Tc19 1 0.333341 0.250000 0.281250 1\n Tc Tc20 1 0.833341 0.250000 0.343750 1\n Tc Tc21 1 0.000000 0.500000 0.312500 1\n Tc Tc22 1 0.500000 0.500000 0.250000 1\n Tc Tc23 1 0.166659 0.750000 0.281250 1\n Tc Tc24 1 0.666659 0.750000 0.343750 1\n Tc Tc25 1 0.000000 0.000000 0.375000 1\n Tc Tc26 1 0.500000 0.000000 0.437500 1\n Tc Tc27 1 0.333341 0.250000 0.406250 1\n Tc Tc28 1 0.833341 0.250000 0.468750 1\n Tc Tc29 1 0.000000 0.500000 0.437500 1\n Tc Tc30 1 0.500000 0.500000 0.375000 1\n Tc Tc31 1 0.166659 0.750000 0.406250 1\n Tc Tc32 1 0.666659 0.750000 0.468750 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78221999\n_cell_length_b 9.26471632\n_cell_length_c 22.08579802\n_cell_angle_alpha 107.33648016\n_cell_angle_beta 90.00000592\n_cell_angle_gamma 89.99999739\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc32\n_cell_volume 934.077973358\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1 0.004132 0.995669 0.010732 1\n Tc Tc2 1 0.488759 0.009088 0.065446 1\n Tc Tc3 1 0.301660 0.243702 0.033870 1\n Tc Tc4 1 0.837047 0.247006 0.090319 1\n Tc Tc5 1 0.011241 0.509088 0.065446 1\n Tc Tc6 1 0.495868 0.495669 0.010732 1\n Tc Tc7 1 0.198340 0.743702 0.033870 1\n Tc Tc8 1 0.662953 0.747006 0.090319 1\n Tc Tc9 1 0.994609 0.993255 0.124166 1\n Tc Tc10 1 0.498746 0.010843 0.188645 1\n Tc Tc11 1 0.323146 0.250320 0.155376 1\n Tc Tc12 1 0.832850 0.249898 0.215649 1\n Tc Tc13 1 0.001254 0.510843 0.188645 1\n Tc Tc14 1 0.505391 0.493255 0.124166 1\n Tc Tc15 1 0.176854 0.750320 0.155376 1\n Tc Tc16 1 0.667150 0.749898 0.215649 1\n Tc Tc17 1 0.996520 0.997099 0.251453 1\n Tc Tc18 1 0.498133 0.998784 0.313653 1\n Tc Tc19 1 0.333112 0.247380 0.282169 1\n Tc Tc20 1 0.824021 0.246886 0.340168 1\n Tc Tc21 1 0.001867 0.498784 0.313653 1\n Tc Tc22 1 0.503480 0.497099 0.251453 1\n Tc Tc23 1 0.166888 0.747380 0.282169 1\n Tc Tc24 1 0.675979 0.746886 0.340168 1\n Tc Tc25 1 0.996453 0.017110 0.380461 1\n Tc Tc26 1 0.508353 0.986442 0.430759 1\n Tc Tc27 1 0.343766 0.254591 0.407307 1\n Tc Tc28 1 0.790215 0.251926 0.459825 1\n Tc Tc29 1 0.991647 0.486442 0.430759 1\n Tc Tc30 1 0.503547 0.517110 0.380461 1\n Tc Tc31 1 0.156234 0.754591 0.407307 1\n Tc Tc32 1 0.709785 0.751926 0.459825 1\n", "surface_energy": 2.909162434461119, "surface_energy_EV_PER_ANG2": 0.1815756457241591, "tasks": { "OUC": 955, "slab": 1697 } } ], "weighted_surface_energy": 2.60338462703374, "weighted_surface_energy_EV_PER_ANG2": 0.16249049524440307 }, { "e_above_hull": 0.007634058333332305, "material_id": "mp-46", "polymorph": 1, "pretty_formula": "Ti", "shape_factor": 4.9957115898408535, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.03351148302094278, "surfaces": [ { "area_fraction": 0.14260458227608633, "initial_structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64694200\n_cell_length_b 5.08998700\n_cell_length_c 23.49697800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti16\n_cell_volume 555.771068703\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.750000 0.333324 0.000000 1\n Ti Ti2 1 0.750000 0.833324 0.062500 1\n Ti Ti3 1 0.250000 0.666676 0.000000 1\n Ti Ti4 1 0.250000 0.166676 0.062500 1\n Ti Ti5 1 0.750000 0.333324 0.125000 1\n Ti Ti6 1 0.750000 0.833324 0.187500 1\n Ti Ti7 1 0.250000 0.666676 0.125000 1\n Ti Ti8 1 0.250000 0.166676 0.187500 1\n Ti Ti9 1 0.750000 0.333324 0.250000 1\n Ti Ti10 1 0.750000 0.833324 0.312500 1\n Ti Ti11 1 0.250000 0.666676 0.250000 1\n Ti Ti12 1 0.250000 0.166676 0.312500 1\n Ti Ti13 1 0.750000 0.333324 0.375000 1\n Ti Ti14 1 0.750000 0.833324 0.437500 1\n Ti Ti15 1 0.250000 0.666676 0.375000 1\n Ti Ti16 1 0.250000 0.166676 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64694200\n_cell_length_b 5.08998700\n_cell_length_c 23.49697800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti16\n_cell_volume 555.771068703\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.750000 0.300720 0.005285 1\n Ti Ti2 1 0.750000 0.839450 0.064194 1\n Ti Ti3 1 0.250000 0.699280 0.005285 1\n Ti Ti4 1 0.250000 0.160550 0.064194 1\n Ti Ti5 1 0.750000 0.330655 0.124858 1\n Ti Ti6 1 0.750000 0.831441 0.187589 1\n Ti Ti7 1 0.250000 0.669345 0.124858 1\n Ti Ti8 1 0.250000 0.168559 0.187589 1\n Ti Ti9 1 0.750000 0.331441 0.249911 1\n Ti Ti10 1 0.750000 0.830655 0.312642 1\n Ti Ti11 1 0.250000 0.668559 0.249911 1\n Ti Ti12 1 0.250000 0.169345 0.312642 1\n Ti Ti13 1 0.750000 0.339450 0.373306 1\n Ti Ti14 1 0.750000 0.800720 0.432215 1\n Ti Ti15 1 0.250000 0.660550 0.373306 1\n Ti Ti16 1 0.250000 0.199280 0.432215 1\n", "surface_energy": 1.8871281997289817, "surface_energy_EV_PER_ANG2": 0.11778528327296099, "tasks": { "OUC": 1504, "slab": 1505 } }, { "area_fraction": 0.004090245945342809, "initial_structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64978100\n_cell_length_b 7.77334243\n_cell_length_c 23.48331600\n_cell_angle_alpha 79.11648794\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti24\n_cell_volume 833.521863688\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.750000 0.555591 0.027776 1\n Ti Ti2 1 0.750000 0.222257 0.111109 1\n Ti Ti3 1 0.750000 0.888924 0.069442 1\n Ti Ti4 1 0.250000 0.777743 0.013891 1\n Ti Ti5 1 0.250000 0.444409 0.097224 1\n Ti Ti6 1 0.250000 0.111076 0.055558 1\n Ti Ti7 1 0.750000 0.555591 0.152776 1\n Ti Ti8 1 0.750000 0.222257 0.236109 1\n Ti Ti9 1 0.750000 0.888924 0.194442 1\n Ti Ti10 1 0.250000 0.777743 0.138891 1\n Ti Ti11 1 0.250000 0.444409 0.222224 1\n Ti Ti12 1 0.250000 0.111076 0.180558 1\n Ti Ti13 1 0.750000 0.555591 0.277776 1\n Ti Ti14 1 0.750000 0.222257 0.361109 1\n Ti Ti15 1 0.750000 0.888924 0.319442 1\n Ti Ti16 1 0.250000 0.777743 0.263891 1\n Ti Ti17 1 0.250000 0.444409 0.347224 1\n Ti Ti18 1 0.250000 0.111076 0.305558 1\n Ti Ti19 1 0.750000 0.555591 0.402776 1\n Ti Ti20 1 0.750000 0.222257 0.486109 1\n Ti Ti21 1 0.750000 0.888924 0.444442 1\n Ti Ti22 1 0.250000 0.777743 0.388891 1\n Ti Ti23 1 0.250000 0.444409 0.472224 1\n Ti Ti24 1 0.250000 0.111076 0.430558 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64978100\n_cell_length_b 7.77334243\n_cell_length_c 23.48331600\n_cell_angle_alpha 79.11648794\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti24\n_cell_volume 833.521863688\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.750000 0.523300 0.034323 1\n Ti Ti2 1 0.750000 0.221957 0.112305 1\n Ti Ti3 1 0.750000 0.878761 0.071365 1\n Ti Ti4 1 0.250000 0.774834 0.021968 1\n Ti Ti5 1 0.250000 0.437569 0.099998 1\n Ti Ti6 1 0.250000 0.108337 0.056747 1\n Ti Ti7 1 0.750000 0.554091 0.151575 1\n Ti Ti8 1 0.750000 0.220837 0.235427 1\n Ti Ti9 1 0.750000 0.883552 0.194845 1\n Ti Ti10 1 0.250000 0.783997 0.139156 1\n Ti Ti11 1 0.250000 0.446136 0.222233 1\n Ti Ti12 1 0.250000 0.108952 0.179960 1\n Ti Ti13 1 0.750000 0.553864 0.277767 1\n Ti Ti14 1 0.750000 0.216003 0.360844 1\n Ti Ti15 1 0.750000 0.891048 0.320040 1\n Ti Ti16 1 0.250000 0.779163 0.264573 1\n Ti Ti17 1 0.250000 0.445908 0.348425 1\n Ti Ti18 1 0.250000 0.116448 0.305155 1\n Ti Ti19 1 0.750000 0.562431 0.400002 1\n Ti Ti20 1 0.750000 0.225166 0.478032 1\n Ti Ti21 1 0.750000 0.891663 0.443253 1\n Ti Ti22 1 0.250000 0.778043 0.387695 1\n Ti Ti23 1 0.250000 0.476700 0.465677 1\n Ti Ti24 1 0.250000 0.121239 0.428635 1\n", "surface_energy": 1.9930574113566413, "surface_energy_EV_PER_ANG2": 0.12439686493457634, "tasks": { "OUC": 968, "slab": 1147 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93673912\n_cell_length_b 9.74808396\n_cell_length_c 30.52299332\n_cell_angle_alpha 105.12534277\n_cell_angle_beta 90.00001113\n_cell_angle_gamma 81.33646283\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti24\n_cell_volume 833.196423137\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.437500 0.125000 0.038192 1\n Ti Ti2 1 0.187500 0.625000 0.079859 1\n Ti Ti3 1 0.937500 0.125000 0.121525 1\n Ti Ti4 1 0.687500 0.625000 0.163192 1\n Ti Ti5 1 0.812500 0.375000 0.086808 1\n Ti Ti6 1 0.562500 0.875000 0.128475 1\n Ti Ti7 1 0.312500 0.375000 0.003475 1\n Ti Ti8 1 0.062500 0.875000 0.045141 1\n Ti Ti9 1 0.437500 0.125000 0.204859 1\n Ti Ti10 1 0.187500 0.625000 0.246525 1\n Ti Ti11 1 0.937500 0.125000 0.288192 1\n Ti Ti12 1 0.687500 0.625000 0.329859 1\n Ti Ti13 1 0.812500 0.375000 0.253475 1\n Ti Ti14 1 0.562500 0.875000 0.295141 1\n Ti Ti15 1 0.312500 0.375000 0.170141 1\n Ti Ti16 1 0.062500 0.875000 0.211808 1\n Ti Ti17 1 0.437500 0.125000 0.371525 1\n Ti Ti18 1 0.187500 0.625000 0.413192 1\n Ti Ti19 1 0.937500 0.125000 0.454859 1\n Ti Ti20 1 0.687500 0.625000 0.496525 1\n Ti Ti21 1 0.812500 0.375000 0.420141 1\n Ti Ti22 1 0.562500 0.875000 0.461808 1\n Ti Ti23 1 0.312500 0.375000 0.336808 1\n Ti Ti24 1 0.062500 0.875000 0.378475 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93673912\n_cell_length_b 9.74808396\n_cell_length_c 30.52299332\n_cell_angle_alpha 105.12534277\n_cell_angle_beta 90.00001113\n_cell_angle_gamma 81.33646283\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti24\n_cell_volume 833.196423137\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.439198 0.121603 0.040617 1\n Ti Ti2 1 0.187170 0.625661 0.080557 1\n Ti Ti3 1 0.937751 0.124497 0.119592 1\n Ti Ti4 1 0.686882 0.626236 0.161490 1\n Ti Ti5 1 0.812522 0.374956 0.086037 1\n Ti Ti6 1 0.560655 0.878690 0.127777 1\n Ti Ti7 1 0.310266 0.379469 0.012420 1\n Ti Ti8 1 0.063965 0.872070 0.048099 1\n Ti Ti9 1 0.437729 0.124542 0.204437 1\n Ti Ti10 1 0.187199 0.625602 0.246386 1\n Ti Ti11 1 0.937111 0.125779 0.288114 1\n Ti Ti12 1 0.687828 0.624345 0.328703 1\n Ti Ti13 1 0.812801 0.374398 0.253614 1\n Ti Ti14 1 0.562271 0.875458 0.295563 1\n Ti Ti15 1 0.312172 0.375655 0.171297 1\n Ti Ti16 1 0.062889 0.874221 0.211886 1\n Ti Ti17 1 0.439345 0.121310 0.372223 1\n Ti Ti18 1 0.187478 0.625044 0.413963 1\n Ti Ti19 1 0.936035 0.127930 0.451901 1\n Ti Ti20 1 0.689734 0.620531 0.487580 1\n Ti Ti21 1 0.812830 0.374339 0.419443 1\n Ti Ti22 1 0.560802 0.878397 0.459383 1\n Ti Ti23 1 0.313118 0.373764 0.338510 1\n Ti Ti24 1 0.062249 0.875503 0.380408 1\n", "surface_energy": 2.1113682022685936, "surface_energy_EV_PER_ANG2": 0.1317812440264757, "tasks": { "OUC": 970, "slab": 1149 } }, { "area_fraction": 0.06714795571673969, "initial_structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08761180\n_cell_length_b 5.49772838\n_cell_length_c 29.97002183\n_cell_angle_alpha 83.99785263\n_cell_angle_beta 90.00000205\n_cell_angle_gamma 90.00000682\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti24\n_cell_volume 833.675314416\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.333327 0.166667 0.145833 1\n Ti Ti2 1 0.833327 0.000000 0.187500 1\n Ti Ti3 1 0.333327 0.500000 0.062500 1\n Ti Ti4 1 0.333327 0.833333 0.229167 1\n Ti Ti5 1 0.833327 0.333333 0.104167 1\n Ti Ti6 1 0.833327 0.666667 0.020833 1\n Ti Ti7 1 0.166673 0.000000 0.062500 1\n Ti Ti8 1 0.666673 0.833333 0.104167 1\n Ti Ti9 1 0.166673 0.333333 0.229167 1\n Ti Ti10 1 0.166673 0.666667 0.145833 1\n Ti Ti11 1 0.666673 0.166667 0.020833 1\n Ti Ti12 1 0.666673 0.500000 0.187500 1\n Ti Ti13 1 0.333327 0.166667 0.395833 1\n Ti Ti14 1 0.833327 0.000000 0.437500 1\n Ti Ti15 1 0.333327 0.500000 0.312500 1\n Ti Ti16 1 0.333327 0.833333 0.479167 1\n Ti Ti17 1 0.833327 0.333333 0.354167 1\n Ti Ti18 1 0.833327 0.666667 0.270833 1\n Ti Ti19 1 0.166673 0.000000 0.312500 1\n Ti Ti20 1 0.666673 0.833333 0.354167 1\n Ti Ti21 1 0.166673 0.333333 0.479167 1\n Ti Ti22 1 0.166673 0.666667 0.395833 1\n Ti Ti23 1 0.666673 0.166667 0.270833 1\n Ti Ti24 1 0.666673 0.500000 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08761180\n_cell_length_b 5.49772838\n_cell_length_c 29.97002183\n_cell_angle_alpha 83.99785263\n_cell_angle_beta 90.00000205\n_cell_angle_gamma 90.00000682\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti24\n_cell_volume 833.675314416\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.328567 0.162996 0.145351 1\n Ti Ti2 1 0.836201 0.998054 0.188311 1\n Ti Ti3 1 0.358088 0.492601 0.062718 1\n Ti Ti4 1 0.332892 0.836130 0.228509 1\n Ti Ti5 1 0.837741 0.342246 0.104260 1\n Ti Ti6 1 0.838161 0.645405 0.027138 1\n Ti Ti7 1 0.141908 0.992601 0.062719 1\n Ti Ti8 1 0.662263 0.842236 0.104260 1\n Ti Ti9 1 0.167111 0.336127 0.228509 1\n Ti Ti10 1 0.171434 0.662997 0.145350 1\n Ti Ti11 1 0.661836 0.145408 0.027136 1\n Ti Ti12 1 0.663798 0.498058 0.188313 1\n Ti Ti13 1 0.337725 0.157764 0.395742 1\n Ti Ti14 1 0.858096 0.007392 0.437282 1\n Ti Ti15 1 0.336207 0.501945 0.311687 1\n Ti Ti16 1 0.338164 0.854587 0.472861 1\n Ti Ti17 1 0.828572 0.337015 0.354647 1\n Ti Ti18 1 0.832901 0.663869 0.271494 1\n Ti Ti19 1 0.163790 0.001945 0.311688 1\n Ti Ti20 1 0.671426 0.837014 0.354647 1\n Ti Ti21 1 0.161837 0.354588 0.472861 1\n Ti Ti22 1 0.162273 0.657762 0.395742 1\n Ti Ti23 1 0.667099 0.163867 0.271493 1\n Ti Ti24 1 0.641905 0.507391 0.437282 1\n", "surface_energy": 2.0537775205468702, "surface_energy_EV_PER_ANG2": 0.12818671623474945, "tasks": { "OUC": 973, "slab": 1183 } }, { "area_fraction": 0.011392478062965524, "initial_structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08717300\n_cell_length_b 9.74792705\n_cell_length_c 23.49353700\n_cell_angle_alpha 98.66353137\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.87438008\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti32\n_cell_volume 1110.89305291\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.854147 0.625000 0.101562 1\n Ti Ti2 1 0.104147 0.125000 0.070312 1\n Ti Ti3 1 0.604147 0.125000 0.007812 1\n Ti Ti4 1 0.354147 0.625000 0.039062 1\n Ti Ti5 1 0.395853 0.875000 0.117187 1\n Ti Ti6 1 0.645853 0.375000 0.085938 1\n Ti Ti7 1 0.145853 0.375000 0.023438 1\n Ti Ti8 1 0.895853 0.875000 0.054687 1\n Ti Ti9 1 0.854147 0.625000 0.226562 1\n Ti Ti10 1 0.104147 0.125000 0.195312 1\n Ti Ti11 1 0.604147 0.125000 0.132812 1\n Ti Ti12 1 0.354147 0.625000 0.164062 1\n Ti Ti13 1 0.395853 0.875000 0.242188 1\n Ti Ti14 1 0.645853 0.375000 0.210938 1\n Ti Ti15 1 0.145853 0.375000 0.148438 1\n Ti Ti16 1 0.895853 0.875000 0.179688 1\n Ti Ti17 1 0.854147 0.625000 0.351562 1\n Ti Ti18 1 0.104147 0.125000 0.320312 1\n Ti Ti19 1 0.604147 0.125000 0.257812 1\n Ti Ti20 1 0.354147 0.625000 0.289062 1\n Ti Ti21 1 0.395853 0.875000 0.367188 1\n Ti Ti22 1 0.645853 0.375000 0.335938 1\n Ti Ti23 1 0.145853 0.375000 0.273438 1\n Ti Ti24 1 0.895853 0.875000 0.304688 1\n Ti Ti25 1 0.854147 0.625000 0.476562 1\n Ti Ti26 1 0.104147 0.125000 0.445312 1\n Ti Ti27 1 0.604147 0.125000 0.382812 1\n Ti Ti28 1 0.354147 0.625000 0.414062 1\n Ti Ti29 1 0.395853 0.875000 0.492188 1\n Ti Ti30 1 0.645853 0.375000 0.460938 1\n Ti Ti31 1 0.145853 0.375000 0.398438 1\n Ti Ti32 1 0.895853 0.875000 0.429688 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08717300\n_cell_length_b 9.74792705\n_cell_length_c 23.49353700\n_cell_angle_alpha 98.66353137\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.87438008\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti32\n_cell_volume 1110.89305291\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.851304 0.624892 0.104734 1\n Ti Ti2 1 0.088909 0.119831 0.068480 1\n Ti Ti3 1 0.596180 0.147663 0.017114 1\n Ti Ti4 1 0.401779 0.624124 0.043709 1\n Ti Ti5 1 0.394800 0.876992 0.116483 1\n Ti Ti6 1 0.659436 0.377300 0.090599 1\n Ti Ti7 1 0.117322 0.376288 0.031627 1\n Ti Ti8 1 0.867422 0.865496 0.056619 1\n Ti Ti9 1 0.858903 0.624283 0.225804 1\n Ti Ti10 1 0.108543 0.124078 0.195657 1\n Ti Ti11 1 0.612919 0.121369 0.130573 1\n Ti Ti12 1 0.353683 0.627368 0.163194 1\n Ti Ti13 1 0.393775 0.874851 0.241469 1\n Ti Ti14 1 0.644067 0.374703 0.211720 1\n Ti Ti15 1 0.152062 0.369508 0.148360 1\n Ti Ti16 1 0.888562 0.877678 0.178413 1\n Ti Ti17 1 0.847938 0.630492 0.351640 1\n Ti Ti18 1 0.111438 0.122322 0.321587 1\n Ti Ti19 1 0.606225 0.125149 0.258531 1\n Ti Ti20 1 0.355933 0.625297 0.288280 1\n Ti Ti21 1 0.387081 0.878631 0.369427 1\n Ti Ti22 1 0.646317 0.372632 0.336806 1\n Ti Ti23 1 0.141097 0.375717 0.274196 1\n Ti Ti24 1 0.891457 0.875922 0.304343 1\n Ti Ti25 1 0.882678 0.623712 0.468373 1\n Ti Ti26 1 0.132578 0.134504 0.443380 1\n Ti Ti27 1 0.605200 0.123008 0.383516 1\n Ti Ti28 1 0.340564 0.622700 0.409401 1\n Ti Ti29 1 0.403820 0.852337 0.482886 1\n Ti Ti30 1 0.598221 0.375876 0.456291 1\n Ti Ti31 1 0.148696 0.375108 0.395266 1\n Ti Ti32 1 0.911091 0.880169 0.431520 1\n", "surface_energy": 1.9595496425596401, "surface_energy_EV_PER_ANG2": 0.12230547440786678, "tasks": { "OUC": 964, "slab": 1140 } }, { "area_fraction": 0.10472639645960308, "initial_structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.49688141\n_cell_length_b 6.89165267\n_cell_length_c 22.65906696\n_cell_angle_alpha 93.16849304\n_cell_angle_beta 91.97834482\n_cell_angle_gamma 103.17007352\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti24\n_cell_volume 833.5488853\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.989593 0.805568 0.065973 1\n Ti Ti2 1 0.614592 0.472234 0.107639 1\n Ti Ti3 1 0.364592 0.138901 0.024306 1\n Ti Ti4 1 0.510408 0.861099 0.100694 1\n Ti Ti5 1 0.260408 0.527766 0.017361 1\n Ti Ti6 1 0.885407 0.194432 0.059027 1\n Ti Ti7 1 0.864593 0.805568 0.190973 1\n Ti Ti8 1 0.489592 0.472234 0.232639 1\n Ti Ti9 1 0.239592 0.138901 0.149306 1\n Ti Ti10 1 0.385408 0.861099 0.225694 1\n Ti Ti11 1 0.135408 0.527766 0.142361 1\n Ti Ti12 1 0.760407 0.194432 0.184027 1\n Ti Ti13 1 0.739593 0.805568 0.315973 1\n Ti Ti14 1 0.364592 0.472234 0.357639 1\n Ti Ti15 1 0.114592 0.138901 0.274306 1\n Ti Ti16 1 0.260408 0.861099 0.350694 1\n Ti Ti17 1 0.010408 0.527766 0.267361 1\n Ti Ti18 1 0.635407 0.194432 0.309027 1\n Ti Ti19 1 0.614593 0.805568 0.440973 1\n Ti Ti20 1 0.239592 0.472234 0.482639 1\n Ti Ti21 1 0.989592 0.138901 0.399306 1\n Ti Ti22 1 0.135408 0.861099 0.475694 1\n Ti Ti23 1 0.885408 0.527766 0.392361 1\n Ti Ti24 1 0.510407 0.194432 0.434027 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.49688141\n_cell_length_b 6.89165267\n_cell_length_c 22.65906696\n_cell_angle_alpha 93.16849304\n_cell_angle_beta 91.97834482\n_cell_angle_gamma 103.17007352\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti24\n_cell_volume 833.5488853\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.982973 0.808499 0.069079 1\n Ti Ti2 1 0.617369 0.475359 0.110319 1\n Ti Ti3 1 0.339754 0.129712 0.031364 1\n Ti Ti4 1 0.501174 0.862235 0.102015 1\n Ti Ti5 1 0.303444 0.555844 0.026368 1\n Ti Ti6 1 0.894559 0.219484 0.060745 1\n Ti Ti7 1 0.863989 0.804949 0.190908 1\n Ti Ti8 1 0.487483 0.470228 0.232982 1\n Ti Ti9 1 0.231574 0.133551 0.148514 1\n Ti Ti10 1 0.391419 0.864442 0.226683 1\n Ti Ti11 1 0.146748 0.531913 0.140727 1\n Ti Ti12 1 0.765173 0.199886 0.182702 1\n Ti Ti13 1 0.734827 0.800114 0.317298 1\n Ti Ti14 1 0.353252 0.468087 0.359273 1\n Ti Ti15 1 0.108581 0.135558 0.273317 1\n Ti Ti16 1 0.268426 0.866449 0.351486 1\n Ti Ti17 1 0.012517 0.529772 0.267018 1\n Ti Ti18 1 0.636011 0.195051 0.309092 1\n Ti Ti19 1 0.605441 0.780516 0.439255 1\n Ti Ti20 1 0.196556 0.444156 0.473632 1\n Ti Ti21 1 0.998826 0.137765 0.397985 1\n Ti Ti22 1 0.160246 0.870288 0.468636 1\n Ti Ti23 1 0.882631 0.524641 0.389681 1\n Ti Ti24 1 0.517027 0.191501 0.430921 1\n", "surface_energy": 1.9745123122674644, "surface_energy_EV_PER_ANG2": 0.12323937083859625, "tasks": { "OUC": 965, "slab": 1160 } }, { "area_fraction": 0.12105693182315162, "initial_structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93718490\n_cell_length_b 2.93718490\n_cell_length_c 27.89344500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00002030\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti6\n_cell_volume 208.398828031\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.333333 0.666667 0.291667 1\n Ti Ti2 1 0.666667 0.333333 0.375000 1\n Ti Ti3 1 0.333333 0.666667 0.458333 1\n Ti Ti4 1 0.666667 0.333333 0.541667 1\n Ti Ti5 1 0.333333 0.666667 0.625000 1\n Ti Ti6 1 0.666667 0.333333 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93718490\n_cell_length_b 2.93718490\n_cell_length_c 27.89344500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00002030\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti6\n_cell_volume 208.398828031\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.333333 0.666667 0.295932 1\n Ti Ti2 1 0.666667 0.333333 0.373336 1\n Ti Ti3 1 0.333333 0.666667 0.458917 1\n Ti Ti4 1 0.666667 0.333333 0.541083 1\n Ti Ti5 1 0.333333 0.666667 0.626664 1\n Ti Ti6 1 0.666667 0.333333 0.704068 1\n", "surface_energy": 1.9656807833965189, "surface_energy_EV_PER_ANG2": 0.12268815013724324, "tasks": { "OUC": 2487, "slab": 2489 } }, { "area_fraction": 0.39079431609502546, "initial_structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93492422\n_cell_length_b 5.50223207\n_cell_length_c 30.51488126\n_cell_angle_alpha 117.52652441\n_cell_angle_beta 90.00000765\n_cell_angle_gamma 74.53182516\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti12\n_cell_volume 416.759039948\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.375000 0.250000 0.048605 1\n Ti Ti2 1 0.875000 0.250000 0.131939 1\n Ti Ti3 1 0.625000 0.750000 0.118061 1\n Ti Ti4 1 0.125000 0.750000 0.034728 1\n Ti Ti5 1 0.375000 0.250000 0.215272 1\n Ti Ti6 1 0.875000 0.250000 0.298605 1\n Ti Ti7 1 0.625000 0.750000 0.284728 1\n Ti Ti8 1 0.125000 0.750000 0.201395 1\n Ti Ti9 1 0.375000 0.250000 0.381939 1\n Ti Ti10 1 0.875000 0.250000 0.465272 1\n Ti Ti11 1 0.625000 0.750000 0.451395 1\n Ti Ti12 1 0.125000 0.750000 0.368061 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93492422\n_cell_length_b 5.50223207\n_cell_length_c 30.51488126\n_cell_angle_alpha 117.52652441\n_cell_angle_beta 90.00000765\n_cell_angle_gamma 74.53182516\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti12\n_cell_volume 416.759039948\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.374863 0.250274 0.052064 1\n Ti Ti2 1 0.872858 0.254285 0.130392 1\n Ti Ti3 1 0.621395 0.757210 0.117330 1\n Ti Ti4 1 0.122205 0.755590 0.038595 1\n Ti Ti5 1 0.375247 0.249506 0.214811 1\n Ti Ti6 1 0.875241 0.249519 0.297962 1\n Ti Ti7 1 0.624753 0.750494 0.285189 1\n Ti Ti8 1 0.124759 0.750481 0.202038 1\n Ti Ti9 1 0.378605 0.242790 0.382670 1\n Ti Ti10 1 0.877795 0.244410 0.461405 1\n Ti Ti11 1 0.625137 0.749726 0.447936 1\n Ti Ti12 1 0.127142 0.745715 0.369608 1\n", "surface_energy": 1.9206410227661446, "surface_energy_EV_PER_ANG2": 0.11987698926054347, "tasks": { "OUC": 969, "slab": 1129 } }, { "area_fraction": 0.02517311307671426, "initial_structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93719210\n_cell_length_b 4.64891200\n_cell_length_c 29.37191300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000109\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti12\n_cell_volume 347.333398791\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.333334 0.250000 0.233333 1\n Ti Ti2 1 0.666666 0.750000 0.266667 1\n Ti Ti3 1 0.333334 0.250000 0.333333 1\n Ti Ti4 1 0.666666 0.750000 0.366667 1\n Ti Ti5 1 0.333334 0.250000 0.433333 1\n Ti Ti6 1 0.666666 0.750000 0.466667 1\n Ti Ti7 1 0.333334 0.250000 0.533333 1\n Ti Ti8 1 0.666666 0.750000 0.566667 1\n Ti Ti9 1 0.333334 0.250000 0.633333 1\n Ti Ti10 1 0.666666 0.750000 0.666667 1\n Ti Ti11 1 0.333334 0.250000 0.733333 1\n Ti Ti12 1 0.666666 0.750000 0.766667 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93719210\n_cell_length_b 4.64891200\n_cell_length_c 29.37191300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000109\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti12\n_cell_volume 347.333398791\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.315700 0.250000 0.236860 1\n Ti Ti2 1 0.653976 0.750000 0.269205 1\n Ti Ti3 1 0.339109 0.250000 0.332178 1\n Ti Ti4 1 0.664744 0.750000 0.367051 1\n Ti Ti5 1 0.336441 0.250000 0.432712 1\n Ti Ti6 1 0.666497 0.750000 0.466701 1\n Ti Ti7 1 0.333503 0.250000 0.533299 1\n Ti Ti8 1 0.663559 0.750000 0.567288 1\n Ti Ti9 1 0.335256 0.250000 0.632949 1\n Ti Ti10 1 0.660891 0.750000 0.667822 1\n Ti Ti11 1 0.346024 0.250000 0.730795 1\n Ti Ti12 1 0.684300 0.750000 0.763140 1\n", "surface_energy": 2.0308247738580074, "surface_energy_EV_PER_ANG2": 0.12675411840115847, "tasks": { "OUC": 2491, "slab": 2495 } }, { "area_fraction": 0.00269566087197795, "initial_structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.77315315\n_cell_length_b 5.49723278\n_cell_length_c 28.48488742\n_cell_angle_alpha 86.84402800\n_cell_angle_beta 89.99348999\n_cell_angle_gamma 66.16896841\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti32\n_cell_volume 1111.39209019\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.520839 0.427081 0.338540 1\n Ti Ti2 1 0.520839 0.927081 0.088540 1\n Ti Ti3 1 0.145839 0.489581 0.369790 1\n Ti Ti4 1 0.145839 0.989581 0.119790 1\n Ti Ti5 1 0.895839 0.364581 0.307290 1\n Ti Ti6 1 0.895839 0.864581 0.057290 1\n Ti Ti7 1 0.770839 0.552081 0.401040 1\n Ti Ti8 1 0.770839 0.052081 0.151040 1\n Ti Ti9 1 0.395839 0.614581 0.432290 1\n Ti Ti10 1 0.395839 0.114581 0.182290 1\n Ti Ti11 1 0.020839 0.677081 0.463540 1\n Ti Ti12 1 0.020839 0.177081 0.213540 1\n Ti Ti13 1 0.645839 0.739581 0.494790 1\n Ti Ti14 1 0.645839 0.239581 0.244790 1\n Ti Ti15 1 0.270839 0.302081 0.276040 1\n Ti Ti16 1 0.270839 0.802081 0.026040 1\n Ti Ti17 1 0.854161 0.010419 0.380210 1\n Ti Ti18 1 0.854161 0.510419 0.130210 1\n Ti Ti19 1 0.479161 0.072919 0.411460 1\n Ti Ti20 1 0.479161 0.572919 0.161460 1\n Ti Ti21 1 0.229161 0.947919 0.348960 1\n Ti Ti22 1 0.229161 0.447919 0.098960 1\n Ti Ti23 1 0.104161 0.135419 0.442710 1\n Ti Ti24 1 0.104161 0.635419 0.192710 1\n Ti Ti25 1 0.729161 0.197919 0.473960 1\n Ti Ti26 1 0.729161 0.697919 0.223960 1\n Ti Ti27 1 0.354161 0.760419 0.255210 1\n Ti Ti28 1 0.354161 0.260419 0.005210 1\n Ti Ti29 1 0.979161 0.822919 0.286460 1\n Ti Ti30 1 0.979161 0.322919 0.036460 1\n Ti Ti31 1 0.604161 0.885419 0.317710 1\n Ti Ti32 1 0.604161 0.385419 0.067710 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.77315315\n_cell_length_b 5.49723278\n_cell_length_c 28.48488742\n_cell_angle_alpha 86.84402800\n_cell_angle_beta 89.99348999\n_cell_angle_gamma 66.16896841\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti32\n_cell_volume 1111.39209019\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.520141 0.423274 0.337999 1\n Ti Ti2 1 0.533711 0.917635 0.090888 1\n Ti Ti3 1 0.133265 0.494443 0.371017 1\n Ti Ti4 1 0.143177 0.980814 0.117914 1\n Ti Ti5 1 0.896004 0.362419 0.306398 1\n Ti Ti6 1 0.886679 0.889573 0.058619 1\n Ti Ti7 1 0.770389 0.559817 0.403080 1\n Ti Ti8 1 0.769488 0.058016 0.150534 1\n Ti Ti9 1 0.407696 0.611413 0.431116 1\n Ti Ti10 1 0.392670 0.118186 0.182624 1\n Ti Ti11 1 0.019191 0.669454 0.461534 1\n Ti Ti12 1 0.021315 0.177261 0.213169 1\n Ti Ti13 1 0.621222 0.775035 0.485470 1\n Ti Ti14 1 0.644143 0.238851 0.244761 1\n Ti Ti15 1 0.270697 0.302195 0.277131 1\n Ti Ti16 1 0.249898 0.813342 0.030538 1\n Ti Ti17 1 0.856823 0.019186 0.382086 1\n Ti Ti18 1 0.866735 0.505557 0.128983 1\n Ti Ti19 1 0.466289 0.082365 0.409112 1\n Ti Ti20 1 0.479859 0.576726 0.162001 1\n Ti Ti21 1 0.230512 0.941984 0.349465 1\n Ti Ti22 1 0.229611 0.440183 0.096920 1\n Ti Ti23 1 0.113321 0.110427 0.441381 1\n Ti Ti24 1 0.103996 0.637581 0.193602 1\n Ti Ti25 1 0.750102 0.186658 0.469462 1\n Ti Ti26 1 0.729303 0.697805 0.222869 1\n Ti Ti27 1 0.355857 0.761149 0.255239 1\n Ti Ti28 1 0.378778 0.224965 0.014530 1\n Ti Ti29 1 0.978685 0.822739 0.286831 1\n Ti Ti30 1 0.980809 0.330546 0.038466 1\n Ti Ti31 1 0.607330 0.881814 0.317376 1\n Ti Ti32 1 0.592304 0.388587 0.068884 1\n", "surface_energy": 2.032866945549781, "surface_energy_EV_PER_ANG2": 0.1268815807385037, "tasks": { "OUC": 966, "slab": 1137 } }, { "area_fraction": 0.024902881899373955, "initial_structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08682300\n_cell_length_b 5.49978704\n_cell_length_c 23.49027400\n_cell_angle_alpha 105.48257170\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.45426819\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti16\n_cell_volume 555.642444919\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.041671 0.250000 0.078125 1\n Ti Ti2 1 0.541671 0.250000 0.015625 1\n Ti Ti3 1 0.458329 0.750000 0.109375 1\n Ti Ti4 1 0.958329 0.750000 0.046875 1\n Ti Ti5 1 0.041671 0.250000 0.203125 1\n Ti Ti6 1 0.541671 0.250000 0.140625 1\n Ti Ti7 1 0.458329 0.750000 0.234375 1\n Ti Ti8 1 0.958329 0.750000 0.171875 1\n Ti Ti9 1 0.041671 0.250000 0.328125 1\n Ti Ti10 1 0.541671 0.250000 0.265625 1\n Ti Ti11 1 0.458329 0.750000 0.359375 1\n Ti Ti12 1 0.958329 0.750000 0.296875 1\n Ti Ti13 1 0.041671 0.250000 0.453125 1\n Ti Ti14 1 0.541671 0.250000 0.390625 1\n Ti Ti15 1 0.458329 0.750000 0.484375 1\n Ti Ti16 1 0.958329 0.750000 0.421875 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08682300\n_cell_length_b 5.49978704\n_cell_length_c 23.49027400\n_cell_angle_alpha 105.48257170\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.45426819\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti16\n_cell_volume 555.642444919\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.036179 0.239084 0.077883 1\n Ti Ti2 1 0.538258 0.292966 0.025441 1\n Ti Ti3 1 0.465135 0.758602 0.112518 1\n Ti Ti4 1 0.930971 0.735002 0.051033 1\n Ti Ti5 1 0.043065 0.249446 0.203710 1\n Ti Ti6 1 0.551193 0.249642 0.138593 1\n Ti Ti7 1 0.454086 0.753265 0.235809 1\n Ti Ti8 1 0.957885 0.745423 0.169737 1\n Ti Ti9 1 0.042115 0.254577 0.330263 1\n Ti Ti10 1 0.545914 0.246735 0.264191 1\n Ti Ti11 1 0.448807 0.750358 0.361407 1\n Ti Ti12 1 0.956935 0.750554 0.296290 1\n Ti Ti13 1 0.069029 0.264998 0.448967 1\n Ti Ti14 1 0.534865 0.241398 0.387482 1\n Ti Ti15 1 0.461742 0.707034 0.474559 1\n Ti Ti16 1 0.963821 0.760916 0.422117 1\n", "surface_energy": 2.0053913942497124, "surface_energy_EV_PER_ANG2": 0.12516669163164593, "tasks": { "OUC": 963, "slab": 1126 } }, { "area_fraction": 0.10541543777301929, "initial_structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93746002\n_cell_length_b 7.49164519\n_cell_length_c 27.56696144\n_cell_angle_alpha 94.79913737\n_cell_angle_beta 89.99999828\n_cell_angle_gamma 66.91488578\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti16\n_cell_volume 555.758633845\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.208329 0.791671 0.114582 1\n Ti Ti2 1 0.458329 0.041671 0.052082 1\n Ti Ti3 1 0.958329 0.541671 0.177082 1\n Ti Ti4 1 0.708329 0.291671 0.239582 1\n Ti Ti5 1 0.541671 0.958329 0.197918 1\n Ti Ti6 1 0.791671 0.208329 0.135418 1\n Ti Ti7 1 0.291671 0.708329 0.010418 1\n Ti Ti8 1 0.041671 0.458329 0.072918 1\n Ti Ti9 1 0.208329 0.791671 0.364582 1\n Ti Ti10 1 0.458329 0.041671 0.302082 1\n Ti Ti11 1 0.958329 0.541671 0.427082 1\n Ti Ti12 1 0.708329 0.291671 0.489582 1\n Ti Ti13 1 0.541671 0.958329 0.447918 1\n Ti Ti14 1 0.791671 0.208329 0.385418 1\n Ti Ti15 1 0.291671 0.708329 0.260418 1\n Ti Ti16 1 0.041671 0.458329 0.322918 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93746002\n_cell_length_b 7.49164519\n_cell_length_c 27.56696144\n_cell_angle_alpha 94.79913737\n_cell_angle_beta 89.99999828\n_cell_angle_gamma 66.91488578\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti\n_chemical_formula_sum Ti16\n_cell_volume 555.758633845\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.210377 0.789623 0.114698 1\n Ti Ti2 1 0.464998 0.035002 0.052169 1\n Ti Ti3 1 0.957127 0.542873 0.177383 1\n Ti Ti4 1 0.707341 0.292659 0.239403 1\n Ti Ti5 1 0.543825 0.956175 0.198091 1\n Ti Ti6 1 0.792921 0.207079 0.134191 1\n Ti Ti7 1 0.295987 0.704013 0.016105 1\n Ti Ti8 1 0.034806 0.465194 0.075462 1\n Ti Ti9 1 0.207079 0.792921 0.365809 1\n Ti Ti10 1 0.456175 0.043825 0.301909 1\n Ti Ti11 1 0.965194 0.534806 0.424538 1\n Ti Ti12 1 0.704013 0.295987 0.483895 1\n Ti Ti13 1 0.535002 0.964998 0.447831 1\n Ti Ti14 1 0.789623 0.210377 0.385302 1\n Ti Ti15 1 0.292659 0.707341 0.260597 1\n Ti Ti16 1 0.042873 0.457127 0.322617 1\n", "surface_energy": 2.102617416829648, "surface_energy_EV_PER_ANG2": 0.13123506293399076, "tasks": { "OUC": 972, "slab": 1142 } } ], "weighted_surface_energy": 1.961005212775498, "weighted_surface_energy_EV_PER_ANG2": 0.12239632395917079 }, { "e_above_hull": 0, "material_id": "mp-49", "polymorph": 0, "pretty_formula": "Os", "shape_factor": 5.10023923691021, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.07060943446996337, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35530200\n_cell_length_b 4.77695900\n_cell_length_c 22.07561900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Os\n_chemical_formula_sum Os16\n_cell_volume 459.285440693\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.250000 0.666463 0.093750 1\n Os Os2 1 0.250000 0.166463 0.031250 1\n Os Os3 1 0.750000 0.333537 0.093750 1\n Os Os4 1 0.750000 0.833537 0.031250 1\n Os Os5 1 0.250000 0.666463 0.218750 1\n Os Os6 1 0.250000 0.166463 0.156250 1\n Os Os7 1 0.750000 0.333537 0.218750 1\n Os Os8 1 0.750000 0.833537 0.156250 1\n Os Os9 1 0.250000 0.666463 0.343750 1\n Os Os10 1 0.250000 0.166463 0.281250 1\n Os Os11 1 0.750000 0.333537 0.343750 1\n Os Os12 1 0.750000 0.833537 0.281250 1\n Os Os13 1 0.250000 0.666463 0.468750 1\n Os Os14 1 0.250000 0.166463 0.406250 1\n Os Os15 1 0.750000 0.333537 0.468750 1\n Os Os16 1 0.750000 0.833537 0.406250 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35530200\n_cell_length_b 4.77695900\n_cell_length_c 22.07561900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Os\n_chemical_formula_sum Os16\n_cell_volume 459.285440693\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.250000 0.650142 0.093150 1\n Os Os2 1 0.250000 0.143819 0.036170 1\n Os Os3 1 0.750000 0.349858 0.093150 1\n Os Os4 1 0.750000 0.856181 0.036170 1\n Os Os5 1 0.250000 0.665165 0.218828 1\n Os Os6 1 0.250000 0.165494 0.155981 1\n Os Os7 1 0.750000 0.334835 0.218828 1\n Os Os8 1 0.750000 0.834506 0.155981 1\n Os Os9 1 0.250000 0.665494 0.344019 1\n Os Os10 1 0.250000 0.165165 0.281172 1\n Os Os11 1 0.750000 0.334506 0.344019 1\n Os Os12 1 0.750000 0.834835 0.281172 1\n Os Os13 1 0.250000 0.643819 0.463830 1\n Os Os14 1 0.250000 0.150142 0.406850 1\n Os Os15 1 0.750000 0.356181 0.463830 1\n Os Os16 1 0.750000 0.849858 0.406850 1\n", "surface_energy": 4.109574453915287, "surface_energy_EV_PER_ANG2": 0.2564994743098281, "tasks": { "OUC": 1865, "slab": 1975 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35644000\n_cell_length_b 7.29823245\n_cell_length_c 22.06469500\n_cell_angle_alpha 79.10814266\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Os\n_chemical_formula_sum Os24\n_cell_volume 688.894101253\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.250000 0.777632 0.013898 1\n Os Os2 1 0.250000 0.444298 0.097231 1\n Os Os3 1 0.250000 0.110965 0.055565 1\n Os Os4 1 0.750000 0.555702 0.027769 1\n Os Os5 1 0.750000 0.222368 0.111102 1\n Os Os6 1 0.750000 0.889035 0.069435 1\n Os Os7 1 0.250000 0.777632 0.138898 1\n Os Os8 1 0.250000 0.444298 0.222231 1\n Os Os9 1 0.250000 0.110965 0.180565 1\n Os Os10 1 0.750000 0.555702 0.152769 1\n Os Os11 1 0.750000 0.222368 0.236102 1\n Os Os12 1 0.750000 0.889035 0.194435 1\n Os Os13 1 0.250000 0.777632 0.263898 1\n Os Os14 1 0.250000 0.444298 0.347231 1\n Os Os15 1 0.250000 0.110965 0.305565 1\n Os Os16 1 0.750000 0.555702 0.277769 1\n Os Os17 1 0.750000 0.222368 0.361102 1\n Os Os18 1 0.750000 0.889035 0.319435 1\n Os Os19 1 0.250000 0.777632 0.388898 1\n Os Os20 1 0.250000 0.444298 0.472231 1\n Os Os21 1 0.250000 0.110965 0.430565 1\n Os Os22 1 0.750000 0.555702 0.402769 1\n Os Os23 1 0.750000 0.222368 0.486102 1\n Os Os24 1 0.750000 0.889035 0.444435 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35644000\n_cell_length_b 7.29823245\n_cell_length_c 22.06469500\n_cell_angle_alpha 79.10814266\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Os\n_chemical_formula_sum Os24\n_cell_volume 688.894101253\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.250000 0.768089 0.021659 1\n Os Os2 1 0.250000 0.435328 0.096795 1\n Os Os3 1 0.250000 0.095732 0.059906 1\n Os Os4 1 0.750000 0.571293 0.032032 1\n Os Os5 1 0.750000 0.230165 0.108599 1\n Os Os6 1 0.750000 0.896109 0.070209 1\n Os Os7 1 0.250000 0.778234 0.139995 1\n Os Os8 1 0.250000 0.444576 0.222144 1\n Os Os9 1 0.250000 0.110370 0.179600 1\n Os Os10 1 0.750000 0.557654 0.152182 1\n Os Os11 1 0.750000 0.223991 0.234094 1\n Os Os12 1 0.750000 0.888479 0.195426 1\n Os Os13 1 0.250000 0.776009 0.265906 1\n Os Os14 1 0.250000 0.442346 0.347818 1\n Os Os15 1 0.250000 0.111521 0.304574 1\n Os Os16 1 0.750000 0.555424 0.277856 1\n Os Os17 1 0.750000 0.221766 0.360005 1\n Os Os18 1 0.750000 0.889630 0.320400 1\n Os Os19 1 0.250000 0.769835 0.391401 1\n Os Os20 1 0.250000 0.428707 0.467968 1\n Os Os21 1 0.250000 0.103891 0.429791 1\n Os Os22 1 0.750000 0.564672 0.403205 1\n Os Os23 1 0.750000 0.231911 0.478341 1\n Os Os24 1 0.750000 0.904268 0.440094 1\n", "surface_energy": 3.959709669537991, "surface_energy_EV_PER_ANG2": 0.24714564976147144, "tasks": { "OUC": 1870, "slab": 1987 } }, { "area_fraction": 0.006038144785386556, "initial_structure": "# generated using pymatgen\ndata_Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75965136\n_cell_length_b 9.13621357\n_cell_length_c 28.66473378\n_cell_angle_alpha 105.15653797\n_cell_angle_beta 89.99999491\n_cell_angle_gamma 81.31348600\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Os\n_chemical_formula_sum Os24\n_cell_volume 688.985156604\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.812500 0.375000 0.316009 1\n Os Os2 1 0.562500 0.875000 0.357676 1\n Os Os3 1 0.312500 0.375000 0.399343 1\n Os Os4 1 0.062500 0.875000 0.274343 1\n Os Os5 1 0.437500 0.125000 0.267324 1\n Os Os6 1 0.187500 0.625000 0.308991 1\n Os Os7 1 0.937500 0.125000 0.350657 1\n Os Os8 1 0.687500 0.625000 0.392324 1\n Os Os9 1 0.812500 0.375000 0.482676 1\n Os Os10 1 0.562500 0.875000 0.524343 1\n Os Os11 1 0.312500 0.375000 0.566009 1\n Os Os12 1 0.062500 0.875000 0.441009 1\n Os Os13 1 0.437500 0.125000 0.433991 1\n Os Os14 1 0.187500 0.625000 0.475657 1\n Os Os15 1 0.937500 0.125000 0.517324 1\n Os Os16 1 0.687500 0.625000 0.558991 1\n Os Os17 1 0.812500 0.375000 0.649343 1\n Os Os18 1 0.562500 0.875000 0.691009 1\n Os Os19 1 0.312500 0.375000 0.732676 1\n Os Os20 1 0.062500 0.875000 0.607676 1\n Os Os21 1 0.437500 0.125000 0.600657 1\n Os Os22 1 0.187500 0.625000 0.642324 1\n Os Os23 1 0.937500 0.125000 0.683991 1\n Os Os24 1 0.687500 0.625000 0.725657 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75965136\n_cell_length_b 9.13621357\n_cell_length_c 28.66473378\n_cell_angle_alpha 105.15653797\n_cell_angle_beta 89.99999491\n_cell_angle_gamma 81.31348600\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Os\n_chemical_formula_sum Os24\n_cell_volume 688.985156604\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.811685 0.376629 0.315351 1\n Os Os2 1 0.562955 0.874090 0.357703 1\n Os Os3 1 0.312547 0.374905 0.398413 1\n Os Os4 1 0.059253 0.881494 0.278284 1\n Os Os5 1 0.437594 0.124812 0.271404 1\n Os Os6 1 0.187452 0.625095 0.310998 1\n Os Os7 1 0.938878 0.122244 0.350389 1\n Os Os8 1 0.686952 0.626096 0.391539 1\n Os Os9 1 0.812816 0.374367 0.482143 1\n Os Os10 1 0.562184 0.875632 0.524260 1\n Os Os11 1 0.312522 0.374956 0.565616 1\n Os Os12 1 0.062525 0.874950 0.441673 1\n Os Os13 1 0.437478 0.125044 0.434384 1\n Os Os14 1 0.187816 0.624368 0.475740 1\n Os Os15 1 0.937184 0.125633 0.517857 1\n Os Os16 1 0.687475 0.625050 0.558327 1\n Os Os17 1 0.811122 0.377756 0.649611 1\n Os Os18 1 0.562548 0.874905 0.689002 1\n Os Os19 1 0.312406 0.375188 0.728596 1\n Os Os20 1 0.063048 0.873904 0.608461 1\n Os Os21 1 0.437453 0.125095 0.601587 1\n Os Os22 1 0.187045 0.625910 0.642297 1\n Os Os23 1 0.938315 0.123371 0.684649 1\n Os Os24 1 0.690747 0.618506 0.721716 1\n", "surface_energy": 3.535826524419944, "surface_energy_EV_PER_ANG2": 0.22068894357185856, "tasks": { "OUC": 1878, "slab": 2203 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77746700\n_cell_length_b 9.13630597\n_cell_length_c 22.07721600\n_cell_angle_alpha 98.68643545\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.84357849\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Os\n_chemical_formula_sum Os32\n_cell_volume 918.659294527\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.396056 0.875000 0.117188 1\n Os Os2 1 0.646056 0.375000 0.085938 1\n Os Os3 1 0.146056 0.375000 0.023438 1\n Os Os4 1 0.896056 0.875000 0.054688 1\n Os Os5 1 0.853944 0.625000 0.101562 1\n Os Os6 1 0.103944 0.125000 0.070312 1\n Os Os7 1 0.603944 0.125000 0.007812 1\n Os Os8 1 0.353944 0.625000 0.039062 1\n Os Os9 1 0.396056 0.875000 0.242188 1\n Os Os10 1 0.646056 0.375000 0.210938 1\n Os Os11 1 0.146056 0.375000 0.148438 1\n Os Os12 1 0.896056 0.875000 0.179688 1\n Os Os13 1 0.853944 0.625000 0.226562 1\n Os Os14 1 0.103944 0.125000 0.195312 1\n Os Os15 1 0.603944 0.125000 0.132812 1\n Os Os16 1 0.353944 0.625000 0.164062 1\n Os Os17 1 0.396056 0.875000 0.367188 1\n Os Os18 1 0.646056 0.375000 0.335938 1\n Os Os19 1 0.146056 0.375000 0.273438 1\n Os Os20 1 0.896056 0.875000 0.304688 1\n Os Os21 1 0.853944 0.625000 0.351562 1\n Os Os22 1 0.103944 0.125000 0.320312 1\n Os Os23 1 0.603944 0.125000 0.257812 1\n Os Os24 1 0.353944 0.625000 0.289062 1\n Os Os25 1 0.396056 0.875000 0.492188 1\n Os Os26 1 0.646056 0.375000 0.460938 1\n Os Os27 1 0.146056 0.375000 0.398438 1\n Os Os28 1 0.896056 0.875000 0.429688 1\n Os Os29 1 0.853944 0.625000 0.476562 1\n Os Os30 1 0.103944 0.125000 0.445312 1\n Os Os31 1 0.603944 0.125000 0.382812 1\n Os Os32 1 0.353944 0.625000 0.414062 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77746700\n_cell_length_b 9.13630597\n_cell_length_c 22.07721600\n_cell_angle_alpha 98.68643545\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.84357849\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Os\n_chemical_formula_sum Os32\n_cell_volume 918.659294527\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.400807 0.876063 0.115812 1\n Os Os2 1 0.661007 0.370585 0.084999 1\n Os Os3 1 0.160884 0.374555 0.028544 1\n Os Os4 1 0.901819 0.881377 0.057216 1\n Os Os5 1 0.835718 0.626666 0.099876 1\n Os Os6 1 0.110753 0.124723 0.069483 1\n Os Os7 1 0.607334 0.128534 0.016328 1\n Os Os8 1 0.323484 0.625978 0.044163 1\n Os Os9 1 0.395374 0.874552 0.240979 1\n Os Os10 1 0.647571 0.374441 0.211464 1\n Os Os11 1 0.145368 0.374748 0.148133 1\n Os Os12 1 0.895042 0.875009 0.179913 1\n Os Os13 1 0.851016 0.624442 0.226381 1\n Os Os14 1 0.104569 0.125034 0.195811 1\n Os Os15 1 0.603344 0.124777 0.134458 1\n Os Os16 1 0.355208 0.624043 0.163321 1\n Os Os17 1 0.396656 0.875223 0.365542 1\n Os Os18 1 0.644792 0.375957 0.336679 1\n Os Os19 1 0.148984 0.375558 0.273619 1\n Os Os20 1 0.895431 0.874966 0.304189 1\n Os Os21 1 0.854632 0.625252 0.351867 1\n Os Os22 1 0.104958 0.124991 0.320087 1\n Os Os23 1 0.604626 0.125448 0.259021 1\n Os Os24 1 0.352429 0.625559 0.288536 1\n Os Os25 1 0.392666 0.871466 0.483672 1\n Os Os26 1 0.676516 0.374022 0.455837 1\n Os Os27 1 0.164282 0.373334 0.400124 1\n Os Os28 1 0.889247 0.875277 0.430517 1\n Os Os29 1 0.839116 0.625445 0.471456 1\n Os Os30 1 0.098181 0.118623 0.442784 1\n Os Os31 1 0.599193 0.123937 0.384188 1\n Os Os32 1 0.338993 0.629415 0.415001 1\n", "surface_energy": 4.036380958517068, "surface_energy_EV_PER_ANG2": 0.2519310954416327, "tasks": { "OUC": 1867, "slab": 1983 } }, { "area_fraction": 0.007360529339364623, "initial_structure": "# generated using pymatgen\ndata_Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15657405\n_cell_length_b 6.46487859\n_cell_length_c 26.66844564\n_cell_angle_alpha 92.51405055\n_cell_angle_beta 94.77356851\n_cell_angle_gamma 103.11198576\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Os\n_chemical_formula_sum Os36\n_cell_volume 861.049247063\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.347006 0.860884 0.263878 1\n Os Os2 1 0.980340 0.527551 0.297211 1\n Os Os3 1 0.713673 0.194217 0.230544 1\n Os Os4 1 0.819661 0.805783 0.236122 1\n Os Os5 1 0.452993 0.472449 0.269456 1\n Os Os6 1 0.186327 0.139116 0.202789 1\n Os Os7 1 0.247006 0.860884 0.363878 1\n Os Os8 1 0.880340 0.527551 0.397211 1\n Os Os9 1 0.613673 0.194217 0.330544 1\n Os Os10 1 0.719661 0.805783 0.336122 1\n Os Os11 1 0.352993 0.472449 0.369456 1\n Os Os12 1 0.086327 0.139116 0.302789 1\n Os Os13 1 0.147006 0.860884 0.463878 1\n Os Os14 1 0.780340 0.527551 0.497211 1\n Os Os15 1 0.513673 0.194217 0.430544 1\n Os Os16 1 0.619661 0.805783 0.436122 1\n Os Os17 1 0.252993 0.472449 0.469456 1\n Os Os18 1 0.986327 0.139116 0.402789 1\n Os Os19 1 0.047006 0.860884 0.563878 1\n Os Os20 1 0.680340 0.527551 0.597211 1\n Os Os21 1 0.413673 0.194217 0.530544 1\n Os Os22 1 0.519661 0.805783 0.536122 1\n Os Os23 1 0.152993 0.472449 0.569456 1\n Os Os24 1 0.886327 0.139116 0.502789 1\n Os Os25 1 0.947006 0.860884 0.663878 1\n Os Os26 1 0.580340 0.527551 0.697211 1\n Os Os27 1 0.313673 0.194217 0.630544 1\n Os Os28 1 0.419661 0.805783 0.636122 1\n Os Os29 1 0.052993 0.472449 0.669456 1\n Os Os30 1 0.786327 0.139116 0.602789 1\n Os Os31 1 0.847006 0.860884 0.763878 1\n Os Os32 1 0.480340 0.527551 0.797211 1\n Os Os33 1 0.213673 0.194217 0.730544 1\n Os Os34 1 0.319661 0.805783 0.736122 1\n Os Os35 1 0.952993 0.472449 0.769456 1\n Os Os36 1 0.686327 0.139116 0.702789 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15657405\n_cell_length_b 6.46487859\n_cell_length_c 26.66844564\n_cell_angle_alpha 92.51405055\n_cell_angle_beta 94.77356851\n_cell_angle_gamma 103.11198576\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Os\n_chemical_formula_sum Os36\n_cell_volume 861.049247063\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.347233 0.858622 0.263549 1\n Os Os2 1 0.976613 0.526254 0.296144 1\n Os Os3 1 0.714493 0.191811 0.232519 1\n Os Os4 1 0.824550 0.815324 0.240557 1\n Os Os5 1 0.456211 0.471165 0.268410 1\n Os Os6 1 0.185762 0.133276 0.209993 1\n Os Os7 1 0.249407 0.861460 0.363872 1\n Os Os8 1 0.881281 0.527861 0.396517 1\n Os Os9 1 0.610701 0.192980 0.330239 1\n Os Os10 1 0.720995 0.805973 0.336380 1\n Os Os11 1 0.352982 0.473208 0.369236 1\n Os Os12 1 0.085779 0.142369 0.303317 1\n Os Os13 1 0.147954 0.861192 0.463862 1\n Os Os14 1 0.781128 0.527543 0.497194 1\n Os Os15 1 0.513664 0.195103 0.430458 1\n Os Os16 1 0.620231 0.805829 0.436277 1\n Os Os17 1 0.253216 0.472289 0.469169 1\n Os Os18 1 0.985535 0.139131 0.403245 1\n Os Os19 1 0.046436 0.860838 0.563723 1\n Os Os20 1 0.681132 0.527536 0.596755 1\n Os Os21 1 0.413450 0.194377 0.530831 1\n Os Os22 1 0.518713 0.805475 0.536138 1\n Os Os23 1 0.153002 0.471563 0.569542 1\n Os Os24 1 0.885539 0.139124 0.502806 1\n Os Os25 1 0.945672 0.860694 0.663620 1\n Os Os26 1 0.580888 0.524298 0.696683 1\n Os Os27 1 0.313684 0.193458 0.630764 1\n Os Os28 1 0.417260 0.805207 0.636128 1\n Os Os29 1 0.055965 0.473686 0.669761 1\n Os Os30 1 0.785386 0.138806 0.603483 1\n Os Os31 1 0.842117 0.851343 0.759443 1\n Os Os32 1 0.480905 0.533391 0.790007 1\n Os Os33 1 0.210455 0.195501 0.731590 1\n Os Os34 1 0.319434 0.808045 0.736451 1\n Os Os35 1 0.952173 0.474855 0.767481 1\n Os Os36 1 0.690054 0.140413 0.703856 1\n", "surface_energy": 3.8736064935668515, "surface_energy_EV_PER_ANG2": 0.24177151197161764, "tasks": { "OUC": 2079, "slab": 2460 } }, { "area_fraction": 0.1879203960675051, "initial_structure": "# generated using pymatgen\ndata_Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75801297\n_cell_length_b 2.75801297\n_cell_length_c 26.14528400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99997532\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Os\n_chemical_formula_sum Os6\n_cell_volume 172.233137134\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.666667 0.333333 0.125000 1\n Os Os2 1 0.333333 0.666667 0.041667 1\n Os Os3 1 0.666667 0.333333 0.291667 1\n Os Os4 1 0.333333 0.666667 0.208333 1\n Os Os5 1 0.666667 0.333333 0.458333 1\n Os Os6 1 0.333333 0.666667 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75801297\n_cell_length_b 2.75801297\n_cell_length_c 26.14528400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99997532\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Os\n_chemical_formula_sum Os6\n_cell_volume 172.233137134\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.666667 0.333333 0.124449 1\n Os Os2 1 0.333333 0.666667 0.044323 1\n Os Os3 1 0.666667 0.333333 0.292493 1\n Os Os4 1 0.333333 0.666667 0.207507 1\n Os Os5 1 0.666667 0.333333 0.455677 1\n Os Os6 1 0.333333 0.666667 0.375551 1\n", "surface_energy": 2.9202705151954937, "surface_energy_EV_PER_ANG2": 0.18226895762321563, "tasks": { "OUC": 1871, "slab": 1982 } }, { "area_fraction": 0.1006571152487512, "initial_structure": "# generated using pymatgen\ndata_Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75882205\n_cell_length_b 7.02986268\n_cell_length_c 25.86360727\n_cell_angle_alpha 94.86278841\n_cell_angle_beta 90.00000335\n_cell_angle_gamma 66.89339260\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Os\n_chemical_formula_sum Os16\n_cell_volume 459.39838782\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.541733 0.958267 0.135433 1\n Os Os2 1 0.791733 0.208267 0.072933 1\n Os Os3 1 0.291733 0.708267 0.197933 1\n Os Os4 1 0.041733 0.458267 0.010433 1\n Os Os5 1 0.208267 0.791733 0.052067 1\n Os Os6 1 0.458267 0.041733 0.239567 1\n Os Os7 1 0.958267 0.541733 0.114567 1\n Os Os8 1 0.708267 0.291733 0.177067 1\n Os Os9 1 0.541733 0.958267 0.385433 1\n Os Os10 1 0.791733 0.208267 0.322933 1\n Os Os11 1 0.291733 0.708267 0.447933 1\n Os Os12 1 0.041733 0.458267 0.260433 1\n Os Os13 1 0.208267 0.791733 0.302067 1\n Os Os14 1 0.458267 0.041733 0.489567 1\n Os Os15 1 0.958267 0.541733 0.364567 1\n Os Os16 1 0.708267 0.291733 0.427067 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75882205\n_cell_length_b 7.02986268\n_cell_length_c 25.86360727\n_cell_angle_alpha 94.86278841\n_cell_angle_beta 90.00000335\n_cell_angle_gamma 66.89339260\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Os\n_chemical_formula_sum Os16\n_cell_volume 459.39838782\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.540513 0.959487 0.135973 1\n Os Os2 1 0.788721 0.211279 0.072134 1\n Os Os3 1 0.291036 0.708964 0.197907 1\n Os Os4 1 0.038924 0.461076 0.016485 1\n Os Os5 1 0.212869 0.787131 0.054177 1\n Os Os6 1 0.456267 0.043733 0.240240 1\n Os Os7 1 0.959182 0.540818 0.113880 1\n Os Os8 1 0.709596 0.290404 0.176956 1\n Os Os9 1 0.540818 0.959182 0.386120 1\n Os Os10 1 0.790404 0.209596 0.323044 1\n Os Os11 1 0.287131 0.712869 0.445823 1\n Os Os12 1 0.043733 0.456267 0.259760 1\n Os Os13 1 0.208964 0.791036 0.302093 1\n Os Os14 1 0.461076 0.038924 0.483515 1\n Os Os15 1 0.959487 0.540513 0.364027 1\n Os Os16 1 0.711279 0.288721 0.427866 1\n", "surface_energy": 3.596468149797067, "surface_energy_EV_PER_ANG2": 0.22447389629748843, "tasks": { "OUC": 1875, "slab": 1988 } }, { "area_fraction": 0.38059306548170846, "initial_structure": "# generated using pymatgen\ndata_Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75852995\n_cell_length_b 5.15517333\n_cell_length_c 28.67320740\n_cell_angle_alpha 117.61332279\n_cell_angle_beta 89.99999548\n_cell_angle_gamma 74.48149459\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Os\n_chemical_formula_sum Os12\n_cell_volume 344.444695811\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.625000 0.750000 0.118113 1\n Os Os2 1 0.125000 0.750000 0.034780 1\n Os Os3 1 0.375000 0.250000 0.048554 1\n Os Os4 1 0.875000 0.250000 0.131887 1\n Os Os5 1 0.625000 0.750000 0.284780 1\n Os Os6 1 0.125000 0.750000 0.201446 1\n Os Os7 1 0.375000 0.250000 0.215220 1\n Os Os8 1 0.875000 0.250000 0.298554 1\n Os Os9 1 0.625000 0.750000 0.451446 1\n Os Os10 1 0.125000 0.750000 0.368113 1\n Os Os11 1 0.375000 0.250000 0.381887 1\n Os Os12 1 0.875000 0.250000 0.465220 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75852995\n_cell_length_b 5.15517333\n_cell_length_c 28.67320740\n_cell_angle_alpha 117.61332279\n_cell_angle_beta 89.99999548\n_cell_angle_gamma 74.48149459\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Os\n_chemical_formula_sum Os12\n_cell_volume 344.444695811\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.624434 0.751132 0.117508 1\n Os Os2 1 0.117816 0.764369 0.038666 1\n Os Os3 1 0.375032 0.249935 0.050424 1\n Os Os4 1 0.875927 0.248146 0.130620 1\n Os Os5 1 0.625061 0.749878 0.284505 1\n Os Os6 1 0.125600 0.748800 0.201552 1\n Os Os7 1 0.374939 0.250122 0.215495 1\n Os Os8 1 0.874400 0.251200 0.298448 1\n Os Os9 1 0.624968 0.750065 0.449576 1\n Os Os10 1 0.124073 0.751854 0.369380 1\n Os Os11 1 0.375566 0.248868 0.382492 1\n Os Os12 1 0.882184 0.235631 0.461334 1\n", "surface_energy": 3.4536905471098334, "surface_energy_EV_PER_ANG2": 0.2155624188578713, "tasks": { "OUC": 1869, "slab": 1986 } }, { "area_fraction": 0.2635244600689218, "initial_structure": "# generated using pymatgen\ndata_Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75801384\n_cell_length_b 4.35754700\n_cell_length_c 27.58013304\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99999450\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Os\n_chemical_formula_sum Os10\n_cell_volume 287.055275918\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.333333 0.750000 0.066667 1\n Os Os2 1 0.666667 0.250000 0.033333 1\n Os Os3 1 0.333333 0.750000 0.166667 1\n Os Os4 1 0.666667 0.250000 0.133333 1\n Os Os5 1 0.333333 0.750000 0.266667 1\n Os Os6 1 0.666667 0.250000 0.233333 1\n Os Os7 1 0.333333 0.750000 0.366667 1\n Os Os8 1 0.666667 0.250000 0.333333 1\n Os Os9 1 0.333333 0.750000 0.466667 1\n Os Os10 1 0.666667 0.250000 0.433333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75801384\n_cell_length_b 4.35754700\n_cell_length_c 27.58013304\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99999450\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Os\n_chemical_formula_sum Os10\n_cell_volume 287.055275918\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.330979 0.750000 0.066196 1\n Os Os2 1 0.692934 0.250000 0.038586 1\n Os Os3 1 0.329455 0.750000 0.165891 1\n Os Os4 1 0.666993 0.250000 0.133398 1\n Os Os5 1 0.332397 0.750000 0.266480 1\n Os Os6 1 0.667603 0.250000 0.233520 1\n Os Os7 1 0.333007 0.750000 0.366602 1\n Os Os8 1 0.670545 0.250000 0.334109 1\n Os Os9 1 0.307066 0.750000 0.461414 1\n Os Os10 1 0.669021 0.250000 0.433804 1\n", "surface_energy": 3.3983625278114413, "surface_energy_EV_PER_ANG2": 0.21210911535314445, "tasks": { "OUC": 1868, "slab": 1977 } }, { "area_fraction": 0.010236227794813467, "initial_structure": "# generated using pymatgen\ndata_Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.29943985\n_cell_length_b 5.15548659\n_cell_length_c 26.74136843\n_cell_angle_alpha 86.76784558\n_cell_angle_beta 89.98761728\n_cell_angle_gamma 66.12259126\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Os\n_chemical_formula_sum Os32\n_cell_volume 918.461470489\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.854174 0.010413 0.380207 1\n Os Os2 1 0.854174 0.510413 0.130207 1\n Os Os3 1 0.479174 0.072913 0.411457 1\n Os Os4 1 0.479174 0.572913 0.161457 1\n Os Os5 1 0.229174 0.947913 0.348957 1\n Os Os6 1 0.229174 0.447913 0.098957 1\n Os Os7 1 0.104174 0.135413 0.442707 1\n Os Os8 1 0.104174 0.635413 0.192707 1\n Os Os9 1 0.729174 0.197913 0.473957 1\n Os Os10 1 0.729174 0.697913 0.223957 1\n Os Os11 1 0.354174 0.760413 0.255207 1\n Os Os12 1 0.354174 0.260413 0.005207 1\n Os Os13 1 0.979174 0.822913 0.286457 1\n Os Os14 1 0.979174 0.322913 0.036457 1\n Os Os15 1 0.604174 0.885413 0.317707 1\n Os Os16 1 0.604174 0.385413 0.067707 1\n Os Os17 1 0.520826 0.427087 0.338543 1\n Os Os18 1 0.520826 0.927087 0.088543 1\n Os Os19 1 0.145826 0.489587 0.369793 1\n Os Os20 1 0.145826 0.989587 0.119793 1\n Os Os21 1 0.895826 0.364587 0.307293 1\n Os Os22 1 0.895826 0.864587 0.057293 1\n Os Os23 1 0.770826 0.552087 0.401043 1\n Os Os24 1 0.770826 0.052087 0.151043 1\n Os Os25 1 0.395826 0.614587 0.432293 1\n Os Os26 1 0.395826 0.114587 0.182293 1\n Os Os27 1 0.020826 0.677087 0.463543 1\n Os Os28 1 0.020826 0.177087 0.213543 1\n Os Os29 1 0.645826 0.739587 0.494793 1\n Os Os30 1 0.645826 0.239587 0.244793 1\n Os Os31 1 0.270826 0.302087 0.276043 1\n Os Os32 1 0.270826 0.802087 0.026043 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.29943985\n_cell_length_b 5.15548659\n_cell_length_c 26.74136843\n_cell_angle_alpha 86.76784558\n_cell_angle_beta 89.98761728\n_cell_angle_gamma 66.12259126\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Os\n_chemical_formula_sum Os32\n_cell_volume 918.461470489\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.855338 0.013253 0.380501 1\n Os Os2 1 0.851449 0.515116 0.129921 1\n Os Os3 1 0.476104 0.070931 0.414110 1\n Os Os4 1 0.481056 0.573301 0.161178 1\n Os Os5 1 0.228416 0.947168 0.349437 1\n Os Os6 1 0.226929 0.442883 0.099631 1\n Os Os7 1 0.100903 0.131023 0.441048 1\n Os Os8 1 0.103819 0.635754 0.193255 1\n Os Os9 1 0.726106 0.200397 0.471023 1\n Os Os10 1 0.728330 0.698665 0.223885 1\n Os Os11 1 0.354507 0.760290 0.255016 1\n Os Os12 1 0.339334 0.272078 0.011332 1\n Os Os13 1 0.979101 0.823640 0.286430 1\n Os Os14 1 0.988151 0.313082 0.041107 1\n Os Os15 1 0.603724 0.885265 0.317965 1\n Os Os16 1 0.609487 0.379180 0.067512 1\n Os Os17 1 0.518944 0.426699 0.338822 1\n Os Os18 1 0.523896 0.929069 0.085890 1\n Os Os19 1 0.148551 0.484884 0.370079 1\n Os Os20 1 0.144662 0.986747 0.119499 1\n Os Os21 1 0.896181 0.364246 0.306745 1\n Os Os22 1 0.899097 0.868977 0.058952 1\n Os Os23 1 0.773071 0.557117 0.400369 1\n Os Os24 1 0.771584 0.052832 0.150563 1\n Os Os25 1 0.390513 0.620820 0.432488 1\n Os Os26 1 0.396276 0.114735 0.182035 1\n Os Os27 1 0.011849 0.686918 0.458893 1\n Os Os28 1 0.020899 0.176360 0.213570 1\n Os Os29 1 0.660666 0.727922 0.488668 1\n Os Os30 1 0.645493 0.239710 0.244984 1\n Os Os31 1 0.271670 0.301335 0.276115 1\n Os Os32 1 0.273894 0.799603 0.028977 1\n", "surface_energy": 3.8291822382793432, "surface_energy_EV_PER_ANG2": 0.238998767918521, "tasks": { "OUC": 1866, "slab": 2001 } }, { "area_fraction": 7.699863330328695e-06, "initial_structure": "# generated using pymatgen\ndata_Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77790800\n_cell_length_b 5.15563198\n_cell_length_c 22.06976300\n_cell_angle_alpha 105.51820261\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.39534565\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Os\n_chemical_formula_sum Os16\n_cell_volume 459.280764407\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.458658 0.750000 0.109375 1\n Os Os2 1 0.958658 0.750000 0.046875 1\n Os Os3 1 0.041342 0.250000 0.078125 1\n Os Os4 1 0.541342 0.250000 0.015625 1\n Os Os5 1 0.458658 0.750000 0.234375 1\n Os Os6 1 0.958658 0.750000 0.171875 1\n Os Os7 1 0.041342 0.250000 0.203125 1\n Os Os8 1 0.541342 0.250000 0.140625 1\n Os Os9 1 0.458658 0.750000 0.359375 1\n Os Os10 1 0.958658 0.750000 0.296875 1\n Os Os11 1 0.041342 0.250000 0.328125 1\n Os Os12 1 0.541342 0.250000 0.265625 1\n Os Os13 1 0.458658 0.750000 0.484375 1\n Os Os14 1 0.958658 0.750000 0.421875 1\n Os Os15 1 0.041342 0.250000 0.453125 1\n Os Os16 1 0.541342 0.250000 0.390625 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77790800\n_cell_length_b 5.15563198\n_cell_length_c 22.06976300\n_cell_angle_alpha 105.51820261\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.39534565\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Os\n_chemical_formula_sum Os16\n_cell_volume 459.280764407\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.463677 0.746482 0.106914 1\n Os Os2 1 0.956611 0.760531 0.049897 1\n Os Os3 1 0.043385 0.253948 0.076773 1\n Os Os4 1 0.535900 0.258609 0.024722 1\n Os Os5 1 0.458564 0.748562 0.233471 1\n Os Os6 1 0.956992 0.749997 0.171932 1\n Os Os7 1 0.041800 0.248974 0.203494 1\n Os Os8 1 0.539976 0.249560 0.141536 1\n Os Os9 1 0.460024 0.750440 0.358464 1\n Os Os10 1 0.958200 0.751026 0.296506 1\n Os Os11 1 0.043008 0.250003 0.328068 1\n Os Os12 1 0.541436 0.251438 0.266529 1\n Os Os13 1 0.464100 0.741391 0.475278 1\n Os Os14 1 0.956615 0.746052 0.423227 1\n Os Os15 1 0.043389 0.239469 0.450103 1\n Os Os16 1 0.536323 0.253518 0.393086 1\n", "surface_energy": 3.931599538403673, "surface_energy_EV_PER_ANG2": 0.24539115329484495, "tasks": { "OUC": 1864, "slab": 1976 } }, { "area_fraction": 0.04366236135021846, "initial_structure": "# generated using pymatgen\ndata_Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77595357\n_cell_length_b 5.15668898\n_cell_length_c 28.11899647\n_cell_angle_alpha 84.09777411\n_cell_angle_beta 89.99999671\n_cell_angle_gamma 89.99999923\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Os\n_chemical_formula_sum Os24\n_cell_volume 688.846500065\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.166702 0.000000 0.062500 1\n Os Os2 1 0.666702 0.833333 0.104167 1\n Os Os3 1 0.166702 0.333333 0.229167 1\n Os Os4 1 0.166702 0.666667 0.145833 1\n Os Os5 1 0.666702 0.166667 0.020833 1\n Os Os6 1 0.666702 0.500000 0.187500 1\n Os Os7 1 0.333298 0.166667 0.145833 1\n Os Os8 1 0.833298 0.000000 0.187500 1\n Os Os9 1 0.333298 0.500000 0.062500 1\n Os Os10 1 0.333298 0.833333 0.229167 1\n Os Os11 1 0.833298 0.333333 0.104167 1\n Os Os12 1 0.833298 0.666667 0.020833 1\n Os Os13 1 0.166702 0.000000 0.312500 1\n Os Os14 1 0.666702 0.833333 0.354167 1\n Os Os15 1 0.166702 0.333333 0.479167 1\n Os Os16 1 0.166702 0.666667 0.395833 1\n Os Os17 1 0.666702 0.166667 0.270833 1\n Os Os18 1 0.666702 0.500000 0.437500 1\n Os Os19 1 0.333298 0.166667 0.395833 1\n Os Os20 1 0.833298 0.000000 0.437500 1\n Os Os21 1 0.333298 0.500000 0.312500 1\n Os Os22 1 0.333298 0.833333 0.479167 1\n Os Os23 1 0.833298 0.333333 0.354167 1\n Os Os24 1 0.833298 0.666667 0.270833 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77595357\n_cell_length_b 5.15668898\n_cell_length_c 28.11899647\n_cell_angle_alpha 84.09777411\n_cell_angle_beta 89.99999671\n_cell_angle_gamma 89.99999923\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Os\n_chemical_formula_sum Os24\n_cell_volume 688.846500065\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.172461 0.004787 0.061296 1\n Os Os2 1 0.660756 0.828649 0.104668 1\n Os Os3 1 0.167300 0.335230 0.229043 1\n Os Os4 1 0.168537 0.669514 0.145236 1\n Os Os5 1 0.671121 0.164741 0.026264 1\n Os Os6 1 0.665680 0.497416 0.187646 1\n Os Os7 1 0.331463 0.169514 0.145236 1\n Os Os8 1 0.834320 0.997416 0.187646 1\n Os Os9 1 0.327539 0.504787 0.061296 1\n Os Os10 1 0.332700 0.835230 0.229043 1\n Os Os11 1 0.839244 0.328649 0.104668 1\n Os Os12 1 0.828879 0.664741 0.026264 1\n Os Os13 1 0.165680 0.002584 0.312354 1\n Os Os14 1 0.668537 0.830486 0.354764 1\n Os Os15 1 0.171121 0.335259 0.473736 1\n Os Os16 1 0.160756 0.671351 0.395332 1\n Os Os17 1 0.667300 0.164770 0.270957 1\n Os Os18 1 0.672461 0.495213 0.438704 1\n Os Os19 1 0.339244 0.171351 0.395332 1\n Os Os20 1 0.827539 0.995213 0.438704 1\n Os Os21 1 0.334320 0.502584 0.312354 1\n Os Os22 1 0.328879 0.835259 0.473736 1\n Os Os23 1 0.831463 0.330486 0.354764 1\n Os Os24 1 0.832700 0.664770 0.270957 1\n", "surface_energy": 3.7566242592989636, "surface_energy_EV_PER_ANG2": 0.23447005486704686, "tasks": { "OUC": 1872, "slab": 1993 } } ], "weighted_surface_energy": 3.373902190732091, "weighted_surface_energy_EV_PER_ANG2": 0.21058242112417944 }, { "cohesive_energy": 4.8673035040648145, "e_above_hull": 0, "material_id": "mp-23", "polymorph": 0, "pretty_formula": "Ni", "shape_factor": 5.1775015760408785, "spacegroup": { "number": 225, "symbol": "Fm-3m" }, "surface_anisotropy": 0.0704312432428828, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.50591100\n_cell_length_b 6.56155378\n_cell_length_c 29.23554664\n_cell_angle_alpha 88.15976041\n_cell_angle_beta 86.56249768\n_cell_angle_gamma 74.50492018\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni30\n_cell_volume 646.839855664\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.400000 0.825000 0.375000 1\n Ni Ni2 1 0.200000 0.291667 0.308333 1\n Ni Ni3 1 0.000000 0.591667 0.408333 1\n Ni Ni4 1 0.800000 0.058333 0.341667 1\n Ni Ni5 1 0.600000 0.525000 0.275000 1\n Ni Ni6 1 0.000000 0.675000 0.325000 1\n Ni Ni7 1 0.800000 0.141667 0.258333 1\n Ni Ni8 1 0.600000 0.441667 0.358333 1\n Ni Ni9 1 0.400000 0.908333 0.291667 1\n Ni Ni10 1 0.200000 0.208333 0.391667 1\n Ni Ni11 1 0.400000 0.658333 0.541667 1\n Ni Ni12 1 0.200000 0.125000 0.475000 1\n Ni Ni13 1 0.000000 0.425000 0.575000 1\n Ni Ni14 1 0.800000 0.891667 0.508333 1\n Ni Ni15 1 0.600000 0.358333 0.441667 1\n Ni Ni16 1 0.000000 0.508333 0.491667 1\n Ni Ni17 1 0.800000 0.975000 0.425000 1\n Ni Ni18 1 0.600000 0.275000 0.525000 1\n Ni Ni19 1 0.400000 0.741667 0.458333 1\n Ni Ni20 1 0.200000 0.041667 0.558333 1\n Ni Ni21 1 0.400000 0.491667 0.708333 1\n Ni Ni22 1 0.200000 0.958333 0.641667 1\n Ni Ni23 1 0.000000 0.258333 0.741667 1\n Ni Ni24 1 0.800000 0.725000 0.675000 1\n Ni Ni25 1 0.600000 0.191667 0.608333 1\n Ni Ni26 1 0.000000 0.341667 0.658333 1\n Ni Ni27 1 0.800000 0.808333 0.591667 1\n Ni Ni28 1 0.600000 0.108333 0.691667 1\n Ni Ni29 1 0.400000 0.575000 0.625000 1\n Ni Ni30 1 0.200000 0.875000 0.725000 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.50591100\n_cell_length_b 6.56155378\n_cell_length_c 29.23554664\n_cell_angle_alpha 88.15976041\n_cell_angle_beta 86.56249768\n_cell_angle_gamma 74.50492018\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni30\n_cell_volume 646.839855664\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.401196 0.822977 0.374630 1\n Ni Ni2 1 0.199924 0.294053 0.306098 1\n Ni Ni3 1 0.000143 0.591842 0.407872 1\n Ni Ni4 1 0.800672 0.057678 0.340978 1\n Ni Ni5 1 0.599591 0.524065 0.276752 1\n Ni Ni6 1 0.999790 0.677600 0.322820 1\n Ni Ni7 1 0.799067 0.140725 0.261140 1\n Ni Ni8 1 0.600577 0.441038 0.357808 1\n Ni Ni9 1 0.400481 0.907824 0.291214 1\n Ni Ni10 1 0.200666 0.207442 0.391225 1\n Ni Ni11 1 0.400165 0.657899 0.541771 1\n Ni Ni12 1 0.199865 0.125309 0.474961 1\n Ni Ni13 1 0.999932 0.424705 0.575432 1\n Ni Ni14 1 0.799985 0.891662 0.508369 1\n Ni Ni15 1 0.599966 0.358855 0.441214 1\n Ni Ni16 1 0.000015 0.508338 0.491631 1\n Ni Ni17 1 0.800068 0.975295 0.424568 1\n Ni Ni18 1 0.600135 0.274691 0.525039 1\n Ni Ni19 1 0.399835 0.742101 0.458229 1\n Ni Ni20 1 0.200034 0.041145 0.558786 1\n Ni Ni21 1 0.399519 0.492176 0.708786 1\n Ni Ni22 1 0.199423 0.958962 0.642192 1\n Ni Ni23 1 0.000933 0.259275 0.738860 1\n Ni Ni24 1 0.800210 0.722400 0.677180 1\n Ni Ni25 1 0.599334 0.192558 0.608775 1\n Ni Ni26 1 0.999328 0.342322 0.659022 1\n Ni Ni27 1 0.799857 0.808158 0.592128 1\n Ni Ni28 1 0.600076 0.105947 0.693902 1\n Ni Ni29 1 0.398804 0.577023 0.625370 1\n Ni Ni30 1 0.200409 0.875935 0.723248 1\n", "surface_energy": 2.38693614475705, "surface_energy_EV_PER_ANG2": 0.14898084295759825, "tasks": { "OUC": 2328, "slab": 2697 } }, { "area_fraction": 0.008243759281312213, "initial_structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47987439\n_cell_length_b 3.50647900\n_cell_length_c 29.75848706\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni12\n_cell_volume 258.76871795\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.000000 0.000000 0.916667 1\n Ni Ni2 1 0.000000 0.000000 0.000000 1\n Ni Ni3 1 0.500000 0.500000 0.958333 1\n Ni Ni4 1 0.500000 0.500000 0.875000 1\n Ni Ni5 1 0.000000 0.000000 0.750000 1\n Ni Ni6 1 0.000000 0.000000 0.833333 1\n Ni Ni7 1 0.500000 0.500000 0.791667 1\n Ni Ni8 1 0.500000 0.500000 0.708333 1\n Ni Ni9 1 0.000000 0.000000 0.583333 1\n Ni Ni10 1 0.000000 0.000000 0.666667 1\n Ni Ni11 1 0.500000 0.500000 0.625000 1\n Ni Ni12 1 0.500000 0.500000 0.541667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47987439\n_cell_length_b 3.50647900\n_cell_length_c 29.75848706\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni12\n_cell_volume 258.76871795\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.000000 0.000000 0.917755 1\n Ni Ni2 1 0.000000 0.000000 0.998814 1\n Ni Ni3 1 0.500000 0.500000 0.960953 1\n Ni Ni4 1 0.500000 0.500000 0.875688 1\n Ni Ni5 1 0.000000 0.000000 0.749966 1\n Ni Ni6 1 0.000000 0.000000 0.834072 1\n Ni Ni7 1 0.500000 0.500000 0.791701 1\n Ni Ni8 1 0.500000 0.500000 0.707593 1\n Ni Ni9 1 0.000000 0.000000 0.580713 1\n Ni Ni10 1 0.000000 0.000000 0.665979 1\n Ni Ni11 1 0.500000 0.500000 0.623912 1\n Ni Ni12 1 0.500000 0.500000 0.542853 1\n", "surface_energy": 2.2862463807225986, "surface_energy_EV_PER_ANG2": 0.1426962819080688, "tasks": { "OUC": 7, "slab": 1745 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.50554000\n_cell_length_b 5.54367039\n_cell_length_c 26.69816874\n_cell_angle_alpha 94.77066940\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni24\n_cell_volume 517.042929508\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.000000 0.312499 0.322917 1\n Ni Ni2 1 0.000000 0.895834 0.281250 1\n Ni Ni3 1 0.000000 0.729167 0.364583 1\n Ni Ni4 1 0.500000 0.604167 0.302083 1\n Ni Ni5 1 0.500000 0.187499 0.260417 1\n Ni Ni6 1 0.500000 0.020834 0.343750 1\n Ni Ni7 1 0.000000 0.562499 0.447917 1\n Ni Ni8 1 0.000000 0.145834 0.406250 1\n Ni Ni9 1 0.000000 0.979167 0.489583 1\n Ni Ni10 1 0.500000 0.854167 0.427083 1\n Ni Ni11 1 0.500000 0.437499 0.385417 1\n Ni Ni12 1 0.500000 0.270834 0.468750 1\n Ni Ni13 1 0.000000 0.812499 0.572917 1\n Ni Ni14 1 0.000000 0.395834 0.531250 1\n Ni Ni15 1 0.000000 0.229167 0.614583 1\n Ni Ni16 1 0.500000 0.104167 0.552083 1\n Ni Ni17 1 0.500000 0.687499 0.510417 1\n Ni Ni18 1 0.500000 0.520834 0.593750 1\n Ni Ni19 1 0.000000 0.062499 0.697917 1\n Ni Ni20 1 0.000000 0.645834 0.656250 1\n Ni Ni21 1 0.000000 0.479167 0.739583 1\n Ni Ni22 1 0.500000 0.354167 0.677083 1\n Ni Ni23 1 0.500000 0.937499 0.635417 1\n Ni Ni24 1 0.500000 0.770834 0.718750 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.50554000\n_cell_length_b 5.54367039\n_cell_length_c 26.69816874\n_cell_angle_alpha 94.77066940\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni24\n_cell_volume 517.042929508\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.000000 0.316760 0.320299 1\n Ni Ni2 1 0.000000 0.898177 0.282422 1\n Ni Ni3 1 0.000000 0.724525 0.363816 1\n Ni Ni4 1 0.500000 0.605761 0.300931 1\n Ni Ni5 1 0.500000 0.184669 0.263466 1\n Ni Ni6 1 0.500000 0.018493 0.342906 1\n Ni Ni7 1 0.000000 0.562325 0.447788 1\n Ni Ni8 1 0.000000 0.146108 0.405449 1\n Ni Ni9 1 0.000000 0.979159 0.489393 1\n Ni Ni10 1 0.500000 0.854251 0.426396 1\n Ni Ni11 1 0.500000 0.436189 0.384539 1\n Ni Ni12 1 0.500000 0.271192 0.468422 1\n Ni Ni13 1 0.000000 0.812415 0.573604 1\n Ni Ni14 1 0.000000 0.395476 0.531578 1\n Ni Ni15 1 0.000000 0.230477 0.615461 1\n Ni Ni16 1 0.500000 0.104341 0.552212 1\n Ni Ni17 1 0.500000 0.687507 0.510607 1\n Ni Ni18 1 0.500000 0.520560 0.594551 1\n Ni Ni19 1 0.000000 0.060905 0.699069 1\n Ni Ni20 1 0.000000 0.648175 0.657094 1\n Ni Ni21 1 0.000000 0.481997 0.736534 1\n Ni Ni22 1 0.500000 0.349906 0.679701 1\n Ni Ni23 1 0.500000 0.942141 0.636184 1\n Ni Ni24 1 0.500000 0.768491 0.717578 1\n", "surface_energy": 2.3963855026351775, "surface_energy_EV_PER_ANG2": 0.14957062551428024, "tasks": { "OUC": 2340, "slab": 2574 } }, { "area_fraction": 0.01126766201678019, "initial_structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.50726700\n_cell_length_b 4.29571017\n_cell_length_c 31.37172649\n_cell_angle_alpha 90.00000298\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09362497\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni20\n_cell_volume 431.475087315\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.600000 0.200000 0.200000 1\n Ni Ni2 1 0.200000 0.400000 0.150000 1\n Ni Ni3 1 0.800000 0.600000 0.100000 1\n Ni Ni4 1 0.400000 0.800000 0.050000 1\n Ni Ni5 1 0.000000 0.000000 0.000000 1\n Ni Ni6 1 0.900000 0.800000 0.175000 1\n Ni Ni7 1 0.500000 0.000000 0.125000 1\n Ni Ni8 1 0.100000 0.200000 0.075000 1\n Ni Ni9 1 0.700000 0.400000 0.025000 1\n Ni Ni10 1 0.300000 0.600000 0.225000 1\n Ni Ni11 1 0.600000 0.200000 0.450000 1\n Ni Ni12 1 0.200000 0.400000 0.400000 1\n Ni Ni13 1 0.800000 0.600000 0.350000 1\n Ni Ni14 1 0.400000 0.800000 0.300000 1\n Ni Ni15 1 0.000000 0.000000 0.250000 1\n Ni Ni16 1 0.900000 0.800000 0.425000 1\n Ni Ni17 1 0.500000 0.000000 0.375000 1\n Ni Ni18 1 0.100000 0.200000 0.325000 1\n Ni Ni19 1 0.700000 0.400000 0.275000 1\n Ni Ni20 1 0.300000 0.600000 0.475000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.50726700\n_cell_length_b 4.29571017\n_cell_length_c 31.37172649\n_cell_angle_alpha 90.00000298\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09362497\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni20\n_cell_volume 431.475087315\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.600035 0.200071 0.199771 1\n Ni Ni2 1 0.199609 0.399217 0.149294 1\n Ni Ni3 1 0.801741 0.603481 0.099284 1\n Ni Ni4 1 0.397543 0.795086 0.047493 1\n Ni Ni5 1 0.001303 0.002605 0.002154 1\n Ni Ni6 1 0.899792 0.799585 0.174541 1\n Ni Ni7 1 0.500278 0.000555 0.124157 1\n Ni Ni8 1 0.100900 0.201801 0.073991 1\n Ni Ni9 1 0.699360 0.398720 0.024295 1\n Ni Ni10 1 0.300060 0.600120 0.225017 1\n Ni Ni11 1 0.600640 0.201280 0.450705 1\n Ni Ni12 1 0.199100 0.398199 0.401009 1\n Ni Ni13 1 0.799722 0.599445 0.350843 1\n Ni Ni14 1 0.400208 0.800415 0.300459 1\n Ni Ni15 1 0.999940 0.999880 0.249983 1\n Ni Ni16 1 0.902457 0.804914 0.427507 1\n Ni Ni17 1 0.498259 0.996519 0.375716 1\n Ni Ni18 1 0.100391 0.200783 0.325706 1\n Ni Ni19 1 0.699965 0.399929 0.275229 1\n Ni Ni20 1 0.298697 0.597395 0.472846 1\n", "surface_energy": 2.3968721546567786, "surface_energy_EV_PER_ANG2": 0.14960099994577244, "tasks": { "OUC": 11, "slab": 1533 } }, { "area_fraction": 0.03878251984239861, "initial_structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.48009077\n_cell_length_b 11.63329211\n_cell_length_c 36.28239083\n_cell_angle_alpha 98.38105934\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni48\n_cell_volume 1035.6264776\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.000000 0.109375 0.734375 1\n Ni Ni2 1 0.000000 0.942708 0.567708 1\n Ni Ni3 1 0.000000 0.776042 0.401042 1\n Ni Ni4 1 0.000000 0.817708 0.692708 1\n Ni Ni5 1 0.000000 0.651042 0.526042 1\n Ni Ni6 1 0.000000 0.484375 0.359375 1\n Ni Ni7 1 0.000000 0.463542 0.713542 1\n Ni Ni8 1 0.000000 0.296875 0.546875 1\n Ni Ni9 1 0.000000 0.130208 0.380208 1\n Ni Ni10 1 0.000000 0.171875 0.671875 1\n Ni Ni11 1 0.000000 0.005208 0.505208 1\n Ni Ni12 1 0.000000 0.838542 0.338542 1\n Ni Ni13 1 0.000000 0.880208 0.630208 1\n Ni Ni14 1 0.000000 0.713542 0.463542 1\n Ni Ni15 1 0.000000 0.546875 0.296875 1\n Ni Ni16 1 0.000000 0.255208 0.255208 1\n Ni Ni17 1 0.000000 0.588542 0.588542 1\n Ni Ni18 1 0.000000 0.421875 0.421875 1\n Ni Ni19 1 0.000000 0.526042 0.651042 1\n Ni Ni20 1 0.000000 0.359375 0.484375 1\n Ni Ni21 1 0.000000 0.192708 0.317708 1\n Ni Ni22 1 0.000000 0.234375 0.609375 1\n Ni Ni23 1 0.000000 0.067708 0.442708 1\n Ni Ni24 1 0.000000 0.901042 0.276042 1\n Ni Ni25 1 0.500000 0.994792 0.682292 1\n Ni Ni26 1 0.500000 0.828125 0.515625 1\n Ni Ni27 1 0.500000 0.661458 0.348958 1\n Ni Ni28 1 0.500000 0.703125 0.640625 1\n Ni Ni29 1 0.500000 0.536458 0.473958 1\n Ni Ni30 1 0.500000 0.369792 0.307292 1\n Ni Ni31 1 0.500000 0.348958 0.661458 1\n Ni Ni32 1 0.500000 0.182292 0.494792 1\n Ni Ni33 1 0.500000 0.015625 0.328125 1\n Ni Ni34 1 0.500000 0.057292 0.619792 1\n Ni Ni35 1 0.500000 0.890625 0.453125 1\n Ni Ni36 1 0.500000 0.723958 0.286458 1\n Ni Ni37 1 0.500000 0.932292 0.744792 1\n Ni Ni38 1 0.500000 0.765625 0.578125 1\n Ni Ni39 1 0.500000 0.598958 0.411458 1\n Ni Ni40 1 0.500000 0.640625 0.703125 1\n Ni Ni41 1 0.500000 0.473958 0.536458 1\n Ni Ni42 1 0.500000 0.307292 0.369792 1\n Ni Ni43 1 0.500000 0.411458 0.598958 1\n Ni Ni44 1 0.500000 0.244792 0.432292 1\n Ni Ni45 1 0.500000 0.078125 0.265625 1\n Ni Ni46 1 0.500000 0.286458 0.723958 1\n Ni Ni47 1 0.500000 0.119792 0.557292 1\n Ni Ni48 1 0.500000 0.953125 0.390625 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.48009077\n_cell_length_b 11.63329211\n_cell_length_c 36.28239083\n_cell_angle_alpha 98.38105934\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni48\n_cell_volume 1035.6264776\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.000000 0.110970 0.733939 1\n Ni Ni2 1 0.000000 0.942998 0.567843 1\n Ni Ni3 1 0.000000 0.775388 0.400575 1\n Ni Ni4 1 0.000000 0.813776 0.694145 1\n Ni Ni5 1 0.000000 0.650880 0.526108 1\n Ni Ni6 1 0.000000 0.483629 0.358816 1\n Ni Ni7 1 0.000000 0.462246 0.713618 1\n Ni Ni8 1 0.000000 0.297043 0.547114 1\n Ni Ni9 1 0.000000 0.129950 0.379771 1\n Ni Ni10 1 0.000000 0.172590 0.671965 1\n Ni Ni11 1 0.000000 0.005180 0.505310 1\n Ni Ni12 1 0.000000 0.837818 0.338203 1\n Ni Ni13 1 0.000000 0.880356 0.630384 1\n Ni Ni14 1 0.000000 0.713639 0.463357 1\n Ni Ni15 1 0.000000 0.548678 0.296229 1\n Ni Ni16 1 0.000000 0.251760 0.257536 1\n Ni Ni17 1 0.000000 0.588630 0.588864 1\n Ni Ni18 1 0.000000 0.422109 0.421644 1\n Ni Ni19 1 0.000000 0.526895 0.651631 1\n Ni Ni20 1 0.000000 0.359496 0.484352 1\n Ni Ni21 1 0.000000 0.193709 0.317575 1\n Ni Ni22 1 0.000000 0.234745 0.609620 1\n Ni Ni23 1 0.000000 0.067386 0.442577 1\n Ni Ni24 1 0.000000 0.901193 0.276262 1\n Ni Ni25 1 0.500000 0.993791 0.682425 1\n Ni Ni26 1 0.500000 0.828004 0.515648 1\n Ni Ni27 1 0.500000 0.660605 0.348369 1\n Ni Ni28 1 0.500000 0.703871 0.641184 1\n Ni Ni29 1 0.500000 0.536620 0.473892 1\n Ni Ni30 1 0.500000 0.373724 0.305856 1\n Ni Ni31 1 0.500000 0.349682 0.661797 1\n Ni Ni32 1 0.500000 0.182320 0.494690 1\n Ni Ni33 1 0.500000 0.014910 0.328035 1\n Ni Ni34 1 0.500000 0.057550 0.620229 1\n Ni Ni35 1 0.500000 0.890457 0.452886 1\n Ni Ni36 1 0.500000 0.725254 0.286382 1\n Ni Ni37 1 0.500000 0.935740 0.742464 1\n Ni Ni38 1 0.500000 0.765391 0.578356 1\n Ni Ni39 1 0.500000 0.598870 0.411136 1\n Ni Ni40 1 0.500000 0.638822 0.703771 1\n Ni Ni41 1 0.500000 0.473861 0.536643 1\n Ni Ni42 1 0.500000 0.307144 0.369616 1\n Ni Ni43 1 0.500000 0.412112 0.599425 1\n Ni Ni44 1 0.500000 0.244502 0.432157 1\n Ni Ni45 1 0.500000 0.076530 0.266061 1\n Ni Ni46 1 0.500000 0.286307 0.723738 1\n Ni Ni47 1 0.500000 0.120114 0.557423 1\n Ni Ni48 1 0.500000 0.952755 0.390380 1\n", "surface_energy": 2.0943903725621507, "surface_energy_EV_PER_ANG2": 0.13072157119575828, "tasks": { "OUC": 2415, "slab": 2749 } }, { "area_fraction": 0.19180287205362315, "initial_structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47972732\n_cell_length_b 2.47972732\n_cell_length_c 21.04118200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni6\n_cell_volume 129.383228779\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.000000 0.000000 0.000000 1\n Ni Ni2 1 0.500000 0.500000 0.916667 1\n Ni Ni3 1 0.000000 0.000000 0.833333 1\n Ni Ni4 1 0.500000 0.500000 0.750000 1\n Ni Ni5 1 0.000000 0.000000 0.666667 1\n Ni Ni6 1 0.500000 0.500000 0.583333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47972732\n_cell_length_b 2.47972732\n_cell_length_c 21.04118200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni6\n_cell_volume 129.383228779\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.000000 0.000000 0.999742 1\n Ni Ni2 1 0.500000 0.500000 0.918635 1\n Ni Ni3 1 0.000000 0.000000 0.833840 1\n Ni Ni4 1 0.500000 0.500000 0.749493 1\n Ni Ni5 1 0.000000 0.000000 0.664699 1\n Ni Ni6 1 0.500000 0.500000 0.583591 1\n", "surface_energy": 2.208421166710256, "surface_energy_EV_PER_ANG2": 0.13783881388891722, "tasks": { "OUC": 5, "slab": 89 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.48031421\n_cell_length_b 6.07525944\n_cell_length_c 22.99986553\n_cell_angle_alpha 95.05787900\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni16\n_cell_volume 345.225166612\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.000000 0.328125 0.109375 1\n Ni Ni2 1 0.000000 0.640625 0.046875 1\n Ni Ni3 1 0.500000 0.984375 0.078125 1\n Ni Ni4 1 0.500000 0.296875 0.015625 1\n Ni Ni5 1 0.000000 0.703125 0.234375 1\n Ni Ni6 1 0.000000 0.015625 0.171875 1\n Ni Ni7 1 0.500000 0.359375 0.203125 1\n Ni Ni8 1 0.500000 0.671875 0.140625 1\n Ni Ni9 1 0.000000 0.078125 0.359375 1\n Ni Ni10 1 0.000000 0.390625 0.296875 1\n Ni Ni11 1 0.500000 0.734375 0.328125 1\n Ni Ni12 1 0.500000 0.046875 0.265625 1\n Ni Ni13 1 0.000000 0.453125 0.484375 1\n Ni Ni14 1 0.000000 0.765625 0.421875 1\n Ni Ni15 1 0.500000 0.109375 0.453125 1\n Ni Ni16 1 0.500000 0.421875 0.390625 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.48031421\n_cell_length_b 6.07525944\n_cell_length_c 22.99986553\n_cell_angle_alpha 95.05787900\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni16\n_cell_volume 345.225166612\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 1.000000 0.323947 0.109041 1\n Ni Ni2 1 0.000000 0.639803 0.047045 1\n Ni Ni3 1 0.500000 0.980398 0.074600 1\n Ni Ni4 1 0.500000 0.303060 0.018775 1\n Ni Ni5 1 1.000000 0.702958 0.234374 1\n Ni Ni6 1 1.000000 0.014509 0.170715 1\n Ni Ni7 1 0.500000 0.358305 0.202853 1\n Ni Ni8 1 0.500000 0.672363 0.140326 1\n Ni Ni9 1 1.000000 0.077684 0.359665 1\n Ni Ni10 1 0.000000 0.391670 0.297163 1\n Ni Ni11 1 0.500000 0.735509 0.329301 1\n Ni Ni12 1 0.500000 0.046938 0.265652 1\n Ni Ni13 1 1.000000 0.446935 0.481209 1\n Ni Ni14 1 0.000000 0.769643 0.425372 1\n Ni Ni15 1 0.500000 0.110188 0.452939 1\n Ni Ni16 1 0.500000 0.426091 0.390970 1\n", "surface_energy": 2.2352582821962312, "surface_energy_EV_PER_ANG2": 0.1395138549646633, "tasks": { "OUC": 10, "slab": 1685 } }, { "area_fraction": 0.05772033033941685, "initial_structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.48023502\n_cell_length_b 10.22418879\n_cell_length_c 25.76407278\n_cell_angle_alpha 98.04798970\n_cell_angle_beta 90.00003144\n_cell_angle_gamma 89.99997227\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni36\n_cell_volume 646.900832528\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.000000 0.416667 0.291667 1\n Ni Ni2 1 0.000000 0.816667 0.258333 1\n Ni Ni3 1 0.000000 0.216667 0.225000 1\n Ni Ni4 1 0.500000 0.616667 0.275000 1\n Ni Ni5 1 0.500000 0.016667 0.241667 1\n Ni Ni6 1 0.500000 0.416667 0.208333 1\n Ni Ni7 1 0.000000 0.216667 0.391667 1\n Ni Ni8 1 0.000000 0.616667 0.358333 1\n Ni Ni9 1 0.000000 0.016667 0.325000 1\n Ni Ni10 1 0.500000 0.416667 0.375000 1\n Ni Ni11 1 0.500000 0.816667 0.341667 1\n Ni Ni12 1 0.500000 0.216667 0.308333 1\n Ni Ni13 1 0.000000 0.016667 0.491667 1\n Ni Ni14 1 0.000000 0.416667 0.458333 1\n Ni Ni15 1 0.000000 0.816667 0.425000 1\n Ni Ni16 1 0.500000 0.216667 0.475000 1\n Ni Ni17 1 0.500000 0.616667 0.441667 1\n Ni Ni18 1 0.500000 0.016667 0.408333 1\n Ni Ni19 1 0.000000 0.816667 0.591667 1\n Ni Ni20 1 0.000000 0.216667 0.558333 1\n Ni Ni21 1 0.000000 0.616667 0.525000 1\n Ni Ni22 1 0.500000 0.016667 0.575000 1\n Ni Ni23 1 0.500000 0.416667 0.541667 1\n Ni Ni24 1 0.500000 0.816667 0.508333 1\n Ni Ni25 1 0.000000 0.616667 0.691667 1\n Ni Ni26 1 0.000000 0.016667 0.658333 1\n Ni Ni27 1 0.000000 0.416667 0.625000 1\n Ni Ni28 1 0.500000 0.816667 0.675000 1\n Ni Ni29 1 0.500000 0.216667 0.641667 1\n Ni Ni30 1 0.500000 0.616667 0.608333 1\n Ni Ni31 1 0.000000 0.416667 0.791667 1\n Ni Ni32 1 0.000000 0.816667 0.758333 1\n Ni Ni33 1 0.000000 0.216667 0.725000 1\n Ni Ni34 1 0.500000 0.616667 0.775000 1\n Ni Ni35 1 0.500000 0.016667 0.741667 1\n Ni Ni36 1 0.500000 0.416667 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.48023502\n_cell_length_b 10.22418879\n_cell_length_c 25.76407278\n_cell_angle_alpha 98.04798970\n_cell_angle_beta 90.00003144\n_cell_angle_gamma 89.99997227\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni36\n_cell_volume 646.900832528\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 1.000000 0.419099 0.291292 1\n Ni Ni2 1 1.000000 0.817659 0.257422 1\n Ni Ni3 1 1.000000 0.215026 0.225094 1\n Ni Ni4 1 0.500000 0.617778 0.270991 1\n Ni Ni5 1 0.500000 0.017100 0.241349 1\n Ni Ni6 1 0.499999 0.411295 0.210709 1\n Ni Ni7 1 1.000000 0.216462 0.391455 1\n Ni Ni8 1 1.000000 0.616893 0.356625 1\n Ni Ni9 1 1.000000 0.016161 0.324258 1\n Ni Ni10 1 0.500000 0.416751 0.374592 1\n Ni Ni11 1 0.500000 0.815686 0.340144 1\n Ni Ni12 1 0.500000 0.216754 0.308039 1\n Ni Ni13 1 0.000000 0.016660 0.491849 1\n Ni Ni14 1 0.000000 0.416679 0.458381 1\n Ni Ni15 1 1.000000 0.816762 0.424162 1\n Ni Ni16 1 0.500000 0.216638 0.475380 1\n Ni Ni17 1 0.500000 0.616841 0.440850 1\n Ni Ni18 1 0.500000 0.016624 0.408037 1\n Ni Ni19 1 0.000000 0.816933 0.591966 1\n Ni Ni20 1 0.000000 0.216836 0.559287 1\n Ni Ni21 1 1.000000 0.616900 0.524754 1\n Ni Ni22 1 0.500000 0.016862 0.575819 1\n Ni Ni23 1 0.500000 0.416933 0.541872 1\n Ni Ni24 1 0.500000 0.816875 0.508190 1\n Ni Ni25 1 0.000000 0.616683 0.692001 1\n Ni Ni26 1 0.000000 0.017474 0.659746 1\n Ni Ni27 1 0.000000 0.416741 0.625592 1\n Ni Ni28 1 0.500000 0.817251 0.675699 1\n Ni Ni29 1 0.500000 0.216283 0.643431 1\n Ni Ni30 1 0.500000 0.617152 0.608678 1\n Ni Ni31 1 0.000001 0.421511 0.789002 1\n Ni Ni32 1 0.000000 0.816224 0.758567 1\n Ni Ni33 1 0.000000 0.215052 0.728930 1\n Ni Ni34 1 0.500001 0.618015 0.774710 1\n Ni Ni35 1 0.500000 0.015406 0.742463 1\n Ni Ni36 1 0.500000 0.414016 0.708666 1\n", "surface_energy": 2.1241651669088157, "surface_energy_EV_PER_ANG2": 0.13257996777264147, "tasks": { "OUC": 2612, "slab": 2740 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29573793\n_cell_length_b 5.54576254\n_cell_length_c 22.59561613\n_cell_angle_alpha 92.81460762\n_cell_angle_beta 93.63461654\n_cell_angle_gamma 104.96257769\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni24\n_cell_volume 517.803366376\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.906250 0.270833 0.364583 1\n Ni Ni2 1 0.156250 0.104167 0.281250 1\n Ni Ni3 1 0.031250 0.687500 0.322917 1\n Ni Ni4 1 0.593750 0.895833 0.302083 1\n Ni Ni5 1 0.468750 0.479167 0.343750 1\n Ni Ni6 1 0.718750 0.312500 0.260417 1\n Ni Ni7 1 0.531250 0.020833 0.489583 1\n Ni Ni8 1 0.781250 0.854167 0.406250 1\n Ni Ni9 1 0.656250 0.437500 0.447917 1\n Ni Ni10 1 0.218750 0.645833 0.427083 1\n Ni Ni11 1 0.093750 0.229167 0.468750 1\n Ni Ni12 1 0.343750 0.062500 0.385417 1\n Ni Ni13 1 0.156250 0.770833 0.614583 1\n Ni Ni14 1 0.406250 0.604167 0.531250 1\n Ni Ni15 1 0.281250 0.187500 0.572917 1\n Ni Ni16 1 0.843750 0.395833 0.552083 1\n Ni Ni17 1 0.718750 0.979167 0.593750 1\n Ni Ni18 1 0.968750 0.812500 0.510417 1\n Ni Ni19 1 0.781250 0.520833 0.739583 1\n Ni Ni20 1 0.031250 0.354167 0.656250 1\n Ni Ni21 1 0.906250 0.937500 0.697917 1\n Ni Ni22 1 0.468750 0.145833 0.677083 1\n Ni Ni23 1 0.343750 0.729167 0.718750 1\n Ni Ni24 1 0.593750 0.562500 0.635417 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29573793\n_cell_length_b 5.54576254\n_cell_length_c 22.59561613\n_cell_angle_alpha 92.81460762\n_cell_angle_beta 93.63461654\n_cell_angle_gamma 104.96257769\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni24\n_cell_volume 517.803366376\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.906595 0.273123 0.364294 1\n Ni Ni2 1 0.156600 0.104597 0.282999 1\n Ni Ni3 1 0.029706 0.687624 0.320681 1\n Ni Ni4 1 0.593251 0.895717 0.301368 1\n Ni Ni5 1 0.464813 0.483659 0.341392 1\n Ni Ni6 1 0.719414 0.307482 0.265086 1\n Ni Ni7 1 0.531670 0.020184 0.489202 1\n Ni Ni8 1 0.782993 0.851914 0.405649 1\n Ni Ni9 1 0.656331 0.437885 0.447843 1\n Ni Ni10 1 0.219430 0.645356 0.426703 1\n Ni Ni11 1 0.094640 0.228951 0.468286 1\n Ni Ni12 1 0.345681 0.060976 0.384996 1\n Ni Ni13 1 0.154319 0.772357 0.615004 1\n Ni Ni14 1 0.405360 0.604383 0.531714 1\n Ni Ni15 1 0.280570 0.187977 0.573297 1\n Ni Ni16 1 0.843669 0.395448 0.552157 1\n Ni Ni17 1 0.717007 0.981420 0.594351 1\n Ni Ni18 1 0.968330 0.813149 0.510798 1\n Ni Ni19 1 0.780586 0.525851 0.734914 1\n Ni Ni20 1 0.035187 0.349675 0.658608 1\n Ni Ni21 1 0.906749 0.937616 0.698632 1\n Ni Ni22 1 0.470294 0.145709 0.679319 1\n Ni Ni23 1 0.343400 0.728737 0.717001 1\n Ni Ni24 1 0.593405 0.560210 0.635706 1\n", "surface_energy": 2.3182501434219933, "surface_energy_EV_PER_ANG2": 0.1446937997533801, "tasks": { "OUC": 2783, "slab": 2790 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47999248\n_cell_length_b 7.44021927\n_cell_length_c 21.04385334\n_cell_angle_alpha 90.00031832\n_cell_angle_beta 89.99779366\n_cell_angle_gamma 90.00142670\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni18\n_cell_volume 388.294612504\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.000023 0.444446 0.944444 1\n Ni Ni2 1 0.000008 0.888889 0.888889 1\n Ni Ni3 1 0.000000 0.000000 0.000000 1\n Ni Ni4 1 0.999996 0.333329 0.833332 1\n Ni Ni5 1 0.999994 0.777776 0.777781 1\n Ni Ni6 1 0.000006 0.222224 0.722219 1\n Ni Ni7 1 0.000004 0.666671 0.666668 1\n Ni Ni8 1 0.999992 0.111111 0.611111 1\n Ni Ni9 1 0.999977 0.555554 0.555556 1\n Ni Ni10 1 0.499992 0.611111 0.861111 1\n Ni Ni11 1 0.499977 0.055554 0.805556 1\n Ni Ni12 1 0.500004 0.166671 0.916668 1\n Ni Ni13 1 0.500000 0.500000 0.750000 1\n Ni Ni14 1 0.500023 0.944446 0.694444 1\n Ni Ni15 1 0.500008 0.388889 0.638889 1\n Ni Ni16 1 0.499996 0.833329 0.583332 1\n Ni Ni17 1 0.499994 0.277776 0.527781 1\n Ni Ni18 1 0.500006 0.722224 0.972219 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47999248\n_cell_length_b 7.44021927\n_cell_length_c 21.04385334\n_cell_angle_alpha 90.00031832\n_cell_angle_beta 89.99779366\n_cell_angle_gamma 90.00142670\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni18\n_cell_volume 388.294612504\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.999984 0.446600 0.945288 1\n Ni Ni2 1 0.999989 0.890272 0.889201 1\n Ni Ni3 1 0.999986 0.994957 0.996369 1\n Ni Ni4 1 0.999998 0.332297 0.833925 1\n Ni Ni5 1 0.999999 0.777347 0.778400 1\n Ni Ni6 1 0.000002 0.222632 0.722119 1\n Ni Ni7 1 0.000006 0.668148 0.666240 1\n Ni Ni8 1 0.000008 0.105955 0.608508 1\n Ni Ni9 1 0.000016 0.556353 0.555764 1\n Ni Ni10 1 0.499993 0.609615 0.861533 1\n Ni Ni11 1 0.499998 0.055154 0.805662 1\n Ni Ni12 1 0.499991 0.171873 0.919244 1\n Ni Ni13 1 0.500001 0.500392 0.749389 1\n Ni Ni14 1 0.500003 0.945495 0.693829 1\n Ni Ni15 1 0.500007 0.387504 0.638603 1\n Ni Ni16 1 0.500024 0.831155 0.582492 1\n Ni Ni17 1 0.500014 0.282847 0.531400 1\n Ni Ni18 1 0.499983 0.721403 0.972035 1\n", "surface_energy": 2.173214689523786, "surface_energy_EV_PER_ANG2": 0.13564139831903332, "tasks": { "OUC": 8, "slab": 92 } }, { "area_fraction": 0.05420389645009388, "initial_structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.48008511\n_cell_length_b 5.54478604\n_cell_length_c 29.02849601\n_cell_angle_alpha 86.71056163\n_cell_angle_beta 87.55168744\n_cell_angle_gamma 77.07701181\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni18\n_cell_volume 388.251501227\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.069445 0.597223 0.263889 1\n Ni Ni2 1 0.374999 0.958333 0.291667 1\n Ni Ni3 1 0.597222 0.402778 0.402778 1\n Ni Ni4 1 0.680556 0.319444 0.319444 1\n Ni Ni5 1 0.986112 0.680556 0.347222 1\n Ni Ni6 1 0.291666 0.041666 0.375000 1\n Ni Ni7 1 0.902778 0.763890 0.430556 1\n Ni Ni8 1 0.208333 0.124999 0.458333 1\n Ni Ni9 1 0.430556 0.569444 0.569444 1\n Ni Ni10 1 0.513889 0.486111 0.486111 1\n Ni Ni11 1 0.819445 0.847223 0.513889 1\n Ni Ni12 1 0.124999 0.208333 0.541667 1\n Ni Ni13 1 0.736112 0.930556 0.597222 1\n Ni Ni14 1 0.041666 0.291666 0.625000 1\n Ni Ni15 1 0.263889 0.736111 0.736111 1\n Ni Ni16 1 0.347222 0.652778 0.652778 1\n Ni Ni17 1 0.652778 0.013890 0.680556 1\n Ni Ni18 1 0.958333 0.374999 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.48008511\n_cell_length_b 5.54478604\n_cell_length_c 29.02849601\n_cell_angle_alpha 86.71056163\n_cell_angle_beta 87.55168744\n_cell_angle_gamma 77.07701181\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni18\n_cell_volume 388.251501227\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.067163 0.599226 0.266449 1\n Ni Ni2 1 0.375051 0.958857 0.291039 1\n Ni Ni3 1 0.596703 0.404156 0.402438 1\n Ni Ni4 1 0.684474 0.313572 0.317480 1\n Ni Ni5 1 0.986312 0.680659 0.346719 1\n Ni Ni6 1 0.290292 0.044735 0.374680 1\n Ni Ni7 1 0.903044 0.763794 0.430121 1\n Ni Ni8 1 0.208516 0.124720 0.458246 1\n Ni Ni9 1 0.430290 0.569540 0.569879 1\n Ni Ni10 1 0.513782 0.486269 0.486167 1\n Ni Ni11 1 0.819552 0.847065 0.513833 1\n Ni Ni12 1 0.124816 0.208612 0.541754 1\n Ni Ni13 1 0.736631 0.929178 0.597562 1\n Ni Ni14 1 0.043040 0.288597 0.625320 1\n Ni Ni15 1 0.266171 0.734108 0.733551 1\n Ni Ni16 1 0.347022 0.652675 0.653281 1\n Ni Ni17 1 0.648860 0.019762 0.682520 1\n Ni Ni18 1 0.958281 0.374475 0.708961 1\n", "surface_energy": 2.2287610705581975, "surface_energy_EV_PER_ANG2": 0.13910833089195848, "tasks": { "OUC": 2318, "slab": 2572 } }, { "area_fraction": 0.037282420367547316, "initial_structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47998894\n_cell_length_b 4.29549094\n_cell_length_c 25.41300847\n_cell_angle_alpha 88.38712479\n_cell_angle_beta 87.20321694\n_cell_angle_gamma 73.22144199\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni12\n_cell_volume 258.857061945\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.354167 0.937500 0.354167 1\n Ni Ni2 1 0.937500 0.854167 0.270833 1\n Ni Ni3 1 0.645833 0.395833 0.312500 1\n Ni Ni4 1 0.479167 0.562500 0.479167 1\n Ni Ni5 1 0.062500 0.479167 0.395833 1\n Ni Ni6 1 0.770833 0.020833 0.437500 1\n Ni Ni7 1 0.604167 0.187500 0.604167 1\n Ni Ni8 1 0.187500 0.104167 0.520833 1\n Ni Ni9 1 0.895833 0.645833 0.562500 1\n Ni Ni10 1 0.729167 0.812500 0.729167 1\n Ni Ni11 1 0.312500 0.729167 0.645833 1\n Ni Ni12 1 0.020833 0.270833 0.687500 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47998894\n_cell_length_b 4.29549094\n_cell_length_c 25.41300847\n_cell_angle_alpha 88.38712479\n_cell_angle_beta 87.20321694\n_cell_angle_gamma 73.22144199\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni12\n_cell_volume 258.857061945\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.352317 0.941675 0.353691 1\n Ni Ni2 1 0.937179 0.851843 0.273800 1\n Ni Ni3 1 0.647928 0.394476 0.309667 1\n Ni Ni4 1 0.479207 0.562653 0.478934 1\n Ni Ni5 1 0.062568 0.479870 0.394994 1\n Ni Ni6 1 0.770972 0.020916 0.437140 1\n Ni Ni7 1 0.604099 0.186797 0.605006 1\n Ni Ni8 1 0.187460 0.104014 0.521066 1\n Ni Ni9 1 0.895694 0.645750 0.562860 1\n Ni Ni10 1 0.729488 0.814824 0.726200 1\n Ni Ni11 1 0.314350 0.724992 0.646309 1\n Ni Ni12 1 0.018738 0.272190 0.690333 1\n", "surface_energy": 2.3038714821814925, "surface_energy_EV_PER_ANG2": 0.1437963542658178, "tasks": { "OUC": 2365, "slab": 2573 } }, { "area_fraction": 0.6006965396488277, "initial_structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47978671\n_cell_length_b 2.47978671\n_cell_length_c 24.29465569\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni6\n_cell_volume 129.380861059\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.333334 0.666668 0.083333 1\n Ni Ni2 1 0.000000 0.000000 0.000000 1\n Ni Ni3 1 0.666666 0.333332 0.166667 1\n Ni Ni4 1 0.333334 0.666668 0.333333 1\n Ni Ni5 1 0.000000 0.000000 0.250000 1\n Ni Ni6 1 0.666666 0.333332 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47978671\n_cell_length_b 2.47978671\n_cell_length_c 24.29465569\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni6\n_cell_volume 129.380861059\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.333334 0.666668 0.082544 1\n Ni Ni2 1 0.000000 0.000000 0.999689 1\n Ni Ni3 1 0.666666 0.333332 0.166332 1\n Ni Ni4 1 0.333334 0.666668 0.334122 1\n Ni Ni5 1 0.000000 0.000000 0.250335 1\n Ni Ni6 1 0.666666 0.333332 0.416978 1\n", "surface_energy": 1.9235479026257796, "surface_energy_EV_PER_ANG2": 0.12005842243914615, "tasks": { "OUC": 6, "slab": 2033 } } ], "weighted_surface_energy": 2.0354391922547705, "weighted_surface_energy_EV_PER_ANG2": 0.12704212775742835 }, { "cohesive_energy": 1.0816806999212962, "e_above_hull": 0.00036237499999991485, "material_id": "mp-127", "polymorph": 1, "pretty_formula": "Na", "shape_factor": 4.986045779937011, "spacegroup": { "number": 229, "symbol": "Im-3m" }, "surface_anisotropy": 0.034754507877949786, "surfaces": [ { "area_fraction": 0.22564713554288965, "initial_structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26757300\n_cell_length_b 14.95732720\n_cell_length_c 23.12707845\n_cell_angle_alpha 78.85600104\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na20\n_cell_volume 1448.40066086\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.000000 0.400000 0.437500 1\n Na Na2 1 0.000000 0.200000 0.337500 1\n Na Na3 1 0.000000 0.000000 0.487500 1\n Na Na4 1 0.000000 0.800000 0.387500 1\n Na Na5 1 0.000000 0.600000 0.287500 1\n Na Na6 1 0.500000 0.400000 0.312500 1\n Na Na7 1 0.500000 0.200000 0.462500 1\n Na Na8 1 0.500000 0.000000 0.362500 1\n Na Na9 1 0.500000 0.800000 0.262500 1\n Na Na10 1 0.500000 0.600000 0.412500 1\n Na Na11 1 0.000000 0.400000 0.687500 1\n Na Na12 1 0.000000 0.200000 0.587500 1\n Na Na13 1 0.000000 0.000000 0.737500 1\n Na Na14 1 0.000000 0.800000 0.637500 1\n Na Na15 1 0.000000 0.600000 0.537500 1\n Na Na16 1 0.500000 0.400000 0.562500 1\n Na Na17 1 0.500000 0.200000 0.712500 1\n Na Na18 1 0.500000 0.000000 0.612500 1\n Na Na19 1 0.500000 0.800000 0.512500 1\n Na Na20 1 0.500000 0.600000 0.662500 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26757300\n_cell_length_b 14.95732720\n_cell_length_c 23.12707845\n_cell_angle_alpha 78.85600104\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na20\n_cell_volume 1448.40066086\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.000000 0.399939 0.436787 1\n Na Na2 1 0.000000 0.198035 0.335607 1\n Na Na3 1 0.000000 0.000750 0.480403 1\n Na Na4 1 0.000000 0.795191 0.393820 1\n Na Na5 1 0.000000 0.606534 0.285630 1\n Na Na6 1 0.500000 0.401733 0.311449 1\n Na Na7 1 0.500000 0.201019 0.460872 1\n Na Na8 1 0.500000 0.995175 0.354043 1\n Na Na9 1 0.500000 0.809927 0.267216 1\n Na Na10 1 0.500000 0.597186 0.412354 1\n Na Na11 1 0.000000 0.398267 0.688551 1\n Na Na12 1 0.000000 0.202814 0.587646 1\n Na Na13 1 0.000000 0.990073 0.732784 1\n Na Na14 1 0.000000 0.804825 0.645957 1\n Na Na15 1 0.000000 0.598981 0.539128 1\n Na Na16 1 0.500000 0.400061 0.563213 1\n Na Na17 1 0.500000 0.193466 0.714370 1\n Na Na18 1 0.500000 0.004809 0.606180 1\n Na Na19 1 0.500000 0.799250 0.519597 1\n Na Na20 1 0.500000 0.601965 0.664393 1\n", "surface_energy": 0.22454344155115472, "surface_energy_EV_PER_ANG2": 0.014014899927830346, "tasks": { "OUC": 2149, "slab": 2211 } }, { "area_fraction": 0.3485985172213147, "initial_structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61005027\n_cell_length_b 3.61005027\n_cell_length_c 23.05771976\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 105.95259517\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na4\n_cell_volume 288.926492048\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.500000 0.500000 0.875000 1\n Na Na2 1 0.000000 0.000000 0.000000 1\n Na Na3 1 0.500000 0.500000 0.625000 1\n Na Na4 1 0.000000 0.000000 0.750000 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61005027\n_cell_length_b 3.61005027\n_cell_length_c 23.05771976\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 105.95259517\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na4\n_cell_volume 288.926492048\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.500000 0.500000 0.875000 1\n Na Na2 1 0.000000 0.000000 0.000000 1\n Na Na3 1 0.500000 0.500000 0.625000 1\n Na Na4 1 0.000000 0.000000 0.750000 1\n", "surface_energy": 0.21849213552776406, "surface_energy_EV_PER_ANG2": 0.013637207095812466, "tasks": { "OUC": 1008, "slab": 144 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18800500\n_cell_length_b 6.85957765\n_cell_length_c 23.94233311\n_cell_angle_alpha 84.99297416\n_cell_angle_beta 84.98248720\n_cell_angle_gamma 72.22577807\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na9\n_cell_volume 651.14080912\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.333334 0.999999 0.333333 1\n Na Na2 1 0.055555 0.611112 0.277778 1\n Na Na3 1 0.611111 0.388889 0.388889 1\n Na Na4 1 0.166667 0.166666 0.500000 1\n Na Na5 1 0.888889 0.777778 0.444444 1\n Na Na6 1 0.444444 0.555556 0.555556 1\n Na Na7 1 0.000000 0.333333 0.666667 1\n Na Na8 1 0.722222 0.944445 0.611111 1\n Na Na9 1 0.277778 0.722222 0.722222 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18800500\n_cell_length_b 6.85957765\n_cell_length_c 23.94233311\n_cell_angle_alpha 84.99297416\n_cell_angle_beta 84.98248720\n_cell_angle_gamma 72.22577807\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na9\n_cell_volume 651.14080912\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.331484 0.009873 0.327158 1\n Na Na2 1 0.069446 0.581542 0.279567 1\n Na Na3 1 0.609169 0.390183 0.391480 1\n Na Na4 1 0.166667 0.166666 0.500000 1\n Na Na5 1 0.885692 0.786141 0.442476 1\n Na Na6 1 0.447641 0.547193 0.557524 1\n Na Na7 1 0.001850 0.323459 0.672842 1\n Na Na8 1 0.724164 0.943151 0.608520 1\n Na Na9 1 0.263887 0.751792 0.720433 1\n", "surface_energy": 0.2347997940720533, "surface_energy_EV_PER_ANG2": 0.01465505113069769, "tasks": { "OUC": 2145, "slab": 3428784 } }, { "area_fraction": 0.03410629496883338, "initial_structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29172200\n_cell_length_b 9.17297828\n_cell_length_c 36.69191537\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na20\n_cell_volume 1444.48265386\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.000000 0.600000 0.200000 1\n Na Na2 1 0.000000 0.200000 0.150000 1\n Na Na3 1 0.000000 0.800000 0.100000 1\n Na Na4 1 0.000000 0.400000 0.050000 1\n Na Na5 1 0.000000 0.000000 0.000000 1\n Na Na6 1 0.500000 0.500000 0.125000 1\n Na Na7 1 0.500000 0.100000 0.075000 1\n Na Na8 1 0.500000 0.700000 0.025000 1\n Na Na9 1 0.500000 0.300000 0.225000 1\n Na Na10 1 0.500000 0.900000 0.175000 1\n Na Na11 1 0.000000 0.600000 0.450000 1\n Na Na12 1 0.000000 0.200000 0.400000 1\n Na Na13 1 0.000000 0.800000 0.350000 1\n Na Na14 1 0.000000 0.400000 0.300000 1\n Na Na15 1 0.000000 0.000000 0.250000 1\n Na Na16 1 0.500000 0.500000 0.375000 1\n Na Na17 1 0.500000 0.100000 0.325000 1\n Na Na18 1 0.500000 0.700000 0.275000 1\n Na Na19 1 0.500000 0.300000 0.475000 1\n Na Na20 1 0.500000 0.900000 0.425000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29172200\n_cell_length_b 9.17297828\n_cell_length_c 36.69191537\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na20\n_cell_volume 1444.48265386\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.000000 0.598673 0.198970 1\n Na Na2 1 0.000000 0.201600 0.150264 1\n Na Na3 1 0.000000 0.793427 0.099022 1\n Na Na4 1 0.000000 0.391091 0.046298 1\n Na Na5 1 0.000000 0.020762 0.001249 1\n Na Na6 1 0.500000 0.496421 0.122382 1\n Na Na7 1 0.500000 0.094264 0.077201 1\n Na Na8 1 0.500000 0.705454 0.023103 1\n Na Na9 1 0.500000 0.300183 0.224970 1\n Na Na10 1 0.500000 0.899238 0.174198 1\n Na Na11 1 0.000000 0.594546 0.451897 1\n Na Na12 1 0.000000 0.205736 0.397799 1\n Na Na13 1 0.000000 0.803579 0.352618 1\n Na Na14 1 0.000000 0.400762 0.300802 1\n Na Na15 1 0.000000 0.999817 0.250030 1\n Na Na16 1 0.500000 0.506573 0.375978 1\n Na Na17 1 0.500000 0.098400 0.324736 1\n Na Na18 1 0.500000 0.701327 0.276030 1\n Na Na19 1 0.500000 0.279238 0.473751 1\n Na Na20 1 0.500000 0.908909 0.428702 1\n", "surface_energy": 0.22898547788076912, "surface_energy_EV_PER_ANG2": 0.014292150041239472, "tasks": { "OUC": 1016, "slab": 48 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.82011813\n_cell_length_b 6.96722384\n_cell_length_c 28.57107567\n_cell_angle_alpha 93.34553389\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na16\n_cell_volume 1156.58453006\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.500000 0.484375 0.734375 1\n Na Na2 1 0.500000 0.921875 0.671875 1\n Na Na3 1 0.000000 0.203125 0.703125 1\n Na Na4 1 0.000000 0.640625 0.640625 1\n Na Na5 1 0.000000 0.078125 0.578125 1\n Na Na6 1 0.000000 0.515625 0.515625 1\n Na Na7 1 0.500000 0.359375 0.609375 1\n Na Na8 1 0.500000 0.796875 0.546875 1\n Na Na9 1 0.500000 0.234375 0.484375 1\n Na Na10 1 0.500000 0.671875 0.421875 1\n Na Na11 1 0.000000 0.953125 0.453125 1\n Na Na12 1 0.000000 0.390625 0.390625 1\n Na Na13 1 0.000000 0.828125 0.328125 1\n Na Na14 1 0.000000 0.265625 0.265625 1\n Na Na15 1 0.500000 0.109375 0.359375 1\n Na Na16 1 0.500000 0.546875 0.296875 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.82011813\n_cell_length_b 6.96722384\n_cell_length_c 28.57107567\n_cell_angle_alpha 93.34553389\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na16\n_cell_volume 1156.58453006\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.500000 0.496054 0.727170 1\n Na Na2 1 0.500000 0.938983 0.666660 1\n Na Na3 1 0.000000 0.180505 0.706709 1\n Na Na4 1 0.000000 0.638310 0.649458 1\n Na Na5 1 0.000000 0.070767 0.581410 1\n Na Na6 1 0.000000 0.511330 0.520129 1\n Na Na7 1 0.500000 0.371377 0.605331 1\n Na Na8 1 0.500000 0.804988 0.543346 1\n Na Na9 1 0.500000 0.238670 0.479871 1\n Na Na10 1 0.500000 0.679233 0.418590 1\n Na Na11 1 0.000000 0.945012 0.456654 1\n Na Na12 1 0.000000 0.378623 0.394669 1\n Na Na13 1 0.000000 0.811017 0.333340 1\n Na Na14 1 0.000000 0.253946 0.272830 1\n Na Na15 1 0.500000 0.111690 0.350542 1\n Na Na16 1 0.500000 0.569495 0.293291 1\n", "surface_energy": 0.2501719180639512, "surface_energy_EV_PER_ANG2": 0.015614503688903754, "tasks": { "OUC": 2161, "slab": 2212 } }, { "area_fraction": 0.043939090907416434, "initial_structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.88360814\n_cell_length_b 9.29564633\n_cell_length_c 25.11871308\n_cell_angle_alpha 90.00693459\n_cell_angle_beta 89.99631777\n_cell_angle_gamma 71.58687520\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na18\n_cell_volume 1303.45809049\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.777748 0.444460 0.055566 1\n Na Na2 1 0.555508 0.888912 0.111084 1\n Na Na3 1 0.000000 0.000000 0.500000 1\n Na Na4 1 0.333332 0.333373 0.166669 1\n Na Na5 1 0.111109 0.777809 0.222234 1\n Na Na6 1 0.888891 0.222191 0.277766 1\n Na Na7 1 0.666668 0.666627 0.333331 1\n Na Na8 1 0.444492 0.111088 0.388916 1\n Na Na9 1 0.222253 0.555540 0.444434 1\n Na Na10 1 0.722253 0.555540 0.194434 1\n Na Na11 1 0.500000 0.000000 0.250000 1\n Na Na12 1 0.944492 0.111087 0.138916 1\n Na Na13 1 0.277748 0.444460 0.305566 1\n Na Na14 1 0.055508 0.888913 0.361084 1\n Na Na15 1 0.833332 0.333373 0.416669 1\n Na Na16 1 0.611109 0.777809 0.472234 1\n Na Na17 1 0.388891 0.222191 0.027766 1\n Na Na18 1 0.166668 0.666627 0.083331 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.88360814\n_cell_length_b 9.29564633\n_cell_length_c 25.11871308\n_cell_angle_alpha 90.00693459\n_cell_angle_beta 89.99631777\n_cell_angle_gamma 71.58687520\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na18\n_cell_volume 1303.45809049\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.772655 0.454793 0.057017 1\n Na Na2 1 0.560815 0.879101 0.115174 1\n Na Na3 1 0.998315 0.005508 0.494582 1\n Na Na4 1 0.333941 0.333202 0.165515 1\n Na Na5 1 0.110643 0.779718 0.220258 1\n Na Na6 1 0.890582 0.218273 0.274697 1\n Na Na7 1 0.663721 0.670981 0.332754 1\n Na Na8 1 0.442193 0.115189 0.398226 1\n Na Na9 1 0.224714 0.551057 0.448403 1\n Na Na10 1 0.724673 0.551355 0.195061 1\n Na Na11 1 0.498553 0.003845 0.253154 1\n Na Na12 1 0.946937 0.107042 0.129636 1\n Na Na13 1 0.278164 0.442370 0.307632 1\n Na Na14 1 0.054894 0.889369 0.362383 1\n Na Na15 1 0.827930 0.343342 0.412707 1\n Na Na16 1 0.616490 0.766948 0.470433 1\n Na Na17 1 0.390854 0.216871 0.032865 1\n Na Na18 1 0.163929 0.671037 0.079502 1\n", "surface_energy": 0.24106576221929596, "surface_energy_EV_PER_ANG2": 0.015046142119274044, "tasks": { "OUC": 1042, "slab": 57 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.85381177\n_cell_length_b 7.19869957\n_cell_length_c 20.58813572\n_cell_angle_alpha 90.19677399\n_cell_angle_beta 89.99999803\n_cell_angle_gamma 89.99999437\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na12\n_cell_volume 867.575469893\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.000000 0.000000 0.500000 1\n Na Na2 1 0.500000 0.333344 0.083349 1\n Na Na3 1 0.000000 0.666656 0.166651 1\n Na Na4 1 0.500000 0.000000 0.250000 1\n Na Na5 1 0.000000 0.333344 0.333349 1\n Na Na6 1 0.500000 0.666656 0.416652 1\n Na Na7 1 0.000000 0.166656 0.166652 1\n Na Na8 1 0.500000 0.500000 0.250000 1\n Na Na9 1 0.000000 0.833344 0.333349 1\n Na Na10 1 0.500000 0.166656 0.416651 1\n Na Na11 1 0.000000 0.500000 0.000000 1\n Na Na12 1 0.500000 0.833344 0.083348 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.85381177\n_cell_length_b 7.19869957\n_cell_length_c 20.58813572\n_cell_angle_alpha 90.19677399\n_cell_angle_beta 89.99999803\n_cell_angle_gamma 89.99999437\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na12\n_cell_volume 867.575469893\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.000007 0.975530 0.488047 1\n Na Na2 1 0.500015 0.348379 0.092470 1\n Na Na3 1 1.000000 0.653704 0.172002 1\n Na Na4 1 0.500009 0.999884 0.240994 1\n Na Na5 1 0.999998 0.349224 0.341354 1\n Na Na6 1 0.499993 0.659289 0.424488 1\n Na Na7 1 0.000010 0.150747 0.158640 1\n Na Na8 1 0.499993 0.500088 0.259016 1\n Na Na9 1 0.999991 0.846286 0.328001 1\n Na Na10 1 0.500000 0.151625 0.407536 1\n Na Na11 1 0.999987 0.524511 0.011950 1\n Na Na12 1 0.499996 0.840733 0.075504 1\n", "surface_energy": 0.2695148260980394, "surface_energy_EV_PER_ANG2": 0.016821793104877244, "tasks": { "OUC": 1050, "slab": 1063 } }, { "area_fraction": 0.014759673178905263, "initial_structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.85350768\n_cell_length_b 13.32893253\n_cell_length_c 23.41398329\n_cell_angle_alpha 102.56678090\n_cell_angle_beta 90.13272775\n_cell_angle_gamma 77.43333846\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na24\n_cell_volume 1738.35907315\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.833318 0.333370 0.031256 1\n Na Na2 1 0.666681 0.666630 0.072915 1\n Na Na3 1 0.000000 0.000000 0.239585 1\n Na Na4 1 0.500000 0.000000 0.114585 1\n Na Na5 1 0.333318 0.333370 0.156256 1\n Na Na6 1 0.166681 0.666630 0.197915 1\n Na Na7 1 0.750000 0.500000 0.177085 1\n Na Na8 1 0.583319 0.833370 0.218756 1\n Na Na9 1 0.916682 0.166630 0.135415 1\n Na Na10 1 0.416681 0.166630 0.010415 1\n Na Na11 1 0.250000 0.500000 0.052085 1\n Na Na12 1 0.083319 0.833370 0.093756 1\n Na Na13 1 0.833318 0.333370 0.281256 1\n Na Na14 1 0.666681 0.666630 0.322915 1\n Na Na15 1 0.000000 0.000000 0.489585 1\n Na Na16 1 0.500000 0.000000 0.364585 1\n Na Na17 1 0.333318 0.333370 0.406256 1\n Na Na18 1 0.166681 0.666630 0.447915 1\n Na Na19 1 0.750000 0.500000 0.427085 1\n Na Na20 1 0.583319 0.833370 0.468756 1\n Na Na21 1 0.916682 0.166630 0.385415 1\n Na Na22 1 0.416681 0.166630 0.260415 1\n Na Na23 1 0.250000 0.500000 0.302085 1\n Na Na24 1 0.083319 0.833370 0.343756 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.85350768\n_cell_length_b 13.32893253\n_cell_length_c 23.41398329\n_cell_angle_alpha 102.56678090\n_cell_angle_beta 90.13272775\n_cell_angle_gamma 77.43333846\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na24\n_cell_volume 1738.35907315\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.825776 0.345353 0.032569 1\n Na Na2 1 0.665624 0.668605 0.074725 1\n Na Na3 1 0.000252 0.000084 0.237349 1\n Na Na4 1 0.503621 0.993170 0.118065 1\n Na Na5 1 0.332146 0.334495 0.157862 1\n Na Na6 1 0.165984 0.667298 0.196768 1\n Na Na7 1 0.748246 0.502663 0.177644 1\n Na Na8 1 0.582181 0.835671 0.224000 1\n Na Na9 1 0.921486 0.157124 0.126094 1\n Na Na10 1 0.413653 0.170274 0.017810 1\n Na Na11 1 0.247571 0.502575 0.050866 1\n Na Na12 1 0.083124 0.833470 0.089789 1\n Na Na13 1 0.834488 0.330904 0.275980 1\n Na Na14 1 0.667695 0.664071 0.322314 1\n Na Na15 1 0.003368 0.996754 0.482192 1\n Na Na16 1 0.495344 0.009477 0.373822 1\n Na Na17 1 0.333992 0.333109 0.410190 1\n Na Na18 1 0.168871 0.663891 0.449391 1\n Na Na19 1 0.751378 0.498265 0.425225 1\n Na Na20 1 0.590883 0.821220 0.467336 1\n Na Na21 1 0.913432 0.173336 0.381868 1\n Na Na22 1 0.416829 0.166335 0.262608 1\n Na Na23 1 0.250129 0.499569 0.303282 1\n Na Na24 1 0.083924 0.832287 0.342298 1\n", "surface_energy": 0.2360312654557822, "surface_energy_EV_PER_ANG2": 0.014731913532412572, "tasks": { "OUC": 2166, "slab": 2252 } }, { "area_fraction": 0.11334390747396425, "initial_structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61168151\n_cell_length_b 9.01167009\n_cell_length_c 27.30237108\n_cell_angle_alpha 98.25618118\n_cell_angle_beta 91.01697292\n_cell_angle_gamma 99.02237630\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na15\n_cell_volume 867.790059475\n_cell_formula_units_Z 15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.479298 0.104141 0.104141 1\n Na Na2 1 0.895926 0.354142 0.020823 1\n Na Na3 1 0.687669 0.729139 0.062457 1\n Na Na4 1 0.854298 0.229141 0.229141 1\n Na Na5 1 0.270926 0.479142 0.145823 1\n Na Na6 1 0.062669 0.854139 0.187457 1\n Na Na7 1 0.229298 0.354141 0.354141 1\n Na Na8 1 0.645926 0.604142 0.270823 1\n Na Na9 1 0.437669 0.979139 0.312457 1\n Na Na10 1 0.604298 0.479141 0.479141 1\n Na Na11 1 0.020926 0.729142 0.395823 1\n Na Na12 1 0.812669 0.104139 0.437457 1\n Na Na13 1 0.979298 0.604141 0.604141 1\n Na Na14 1 0.395926 0.854142 0.520823 1\n Na Na15 1 0.187669 0.229139 0.562457 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61168151\n_cell_length_b 9.01167009\n_cell_length_c 27.30237108\n_cell_angle_alpha 98.25618118\n_cell_angle_beta 91.01697292\n_cell_angle_gamma 99.02237630\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na15\n_cell_volume 867.790059475\n_cell_formula_units_Z 15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.422177 0.098931 0.100755 1\n Na Na2 1 0.941080 0.350453 0.024193 1\n Na Na3 1 0.685641 0.727172 0.060491 1\n Na Na4 1 0.848343 0.227455 0.227310 1\n Na Na5 1 0.284993 0.481228 0.146159 1\n Na Na6 1 0.061758 0.853519 0.186535 1\n Na Na7 1 0.227159 0.353493 0.353641 1\n Na Na8 1 0.648474 0.605075 0.271304 1\n Na Na9 1 0.437364 0.978978 0.312475 1\n Na Na10 1 0.590079 0.476711 0.478863 1\n Na Na11 1 0.026996 0.730376 0.397691 1\n Na Na12 1 0.813838 0.105045 0.438346 1\n Na Na13 1 0.934323 0.608252 0.600785 1\n Na Na14 1 0.453756 0.859571 0.524088 1\n Na Na15 1 0.188485 0.230850 0.564469 1\n", "surface_energy": 0.23777825822807844, "surface_energy_EV_PER_ANG2": 0.014840952249861804, "tasks": { "OUC": 2170, "slab": 2213 } }, { "area_fraction": 0.2035249405057695, "initial_structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17523100\n_cell_length_b 4.17523100\n_cell_length_c 25.05138400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na6\n_cell_volume 436.709601934\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.000000 0.000000 0.000000 1\n Na Na2 1 0.500000 0.500000 0.083333 1\n Na Na3 1 0.000000 0.000000 0.166667 1\n Na Na4 1 0.500000 0.500000 0.250000 1\n Na Na5 1 0.000000 0.000000 0.333333 1\n Na Na6 1 0.500000 0.500000 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17523100\n_cell_length_b 4.17523100\n_cell_length_c 25.05138400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na6\n_cell_volume 436.709601934\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.000000 0.000000 0.999067 1\n Na Na2 1 0.500000 0.500000 0.083588 1\n Na Na3 1 0.000000 0.000000 0.166780 1\n Na Na4 1 0.500000 0.500000 0.249887 1\n Na Na5 1 0.000000 0.000000 0.333078 1\n Na Na6 1 0.500000 0.500000 0.417600 1\n", "surface_energy": 0.21762553602558532, "surface_energy_EV_PER_ANG2": 0.013583118206746536, "tasks": { "OUC": 997, "slab": 43 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.81843522\n_cell_length_b 12.57085680\n_cell_length_c 24.45918426\n_cell_angle_alpha 91.03649005\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.38101843\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na24\n_cell_volume 1740.14327424\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.364583 0.729167 0.364583 1\n Na Na2 1 0.656250 0.312500 0.322917 1\n Na Na3 1 0.947917 0.895833 0.281250 1\n Na Na4 1 0.093750 0.187500 0.260417 1\n Na Na5 1 0.510417 0.020833 0.343750 1\n Na Na6 1 0.802083 0.604167 0.302083 1\n Na Na7 1 0.489583 0.979167 0.489583 1\n Na Na8 1 0.781250 0.562500 0.447917 1\n Na Na9 1 0.072917 0.145833 0.406250 1\n Na Na10 1 0.218750 0.437500 0.385417 1\n Na Na11 1 0.635417 0.270833 0.468750 1\n Na Na12 1 0.927083 0.854167 0.427083 1\n Na Na13 1 0.614583 0.229167 0.614583 1\n Na Na14 1 0.906250 0.812500 0.572917 1\n Na Na15 1 0.197917 0.395833 0.531250 1\n Na Na16 1 0.343750 0.687500 0.510417 1\n Na Na17 1 0.760417 0.520833 0.593750 1\n Na Na18 1 0.052083 0.104167 0.552083 1\n Na Na19 1 0.739583 0.479167 0.739583 1\n Na Na20 1 0.031250 0.062500 0.697917 1\n Na Na21 1 0.322917 0.645833 0.656250 1\n Na Na22 1 0.468750 0.937500 0.635417 1\n Na Na23 1 0.885417 0.770833 0.718750 1\n Na Na24 1 0.177083 0.354167 0.677083 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.81843522\n_cell_length_b 12.57085680\n_cell_length_c 24.45918426\n_cell_angle_alpha 91.03649005\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.38101843\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na24\n_cell_volume 1740.14327424\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.368428 0.736858 0.360125 1\n Na Na2 1 0.655467 0.310934 0.334782 1\n Na Na3 1 0.945022 0.890043 0.284787 1\n Na Na4 1 0.096826 0.193653 0.268380 1\n Na Na5 1 0.513489 0.026977 0.341322 1\n Na Na6 1 0.797123 0.594246 0.299785 1\n Na Na7 1 0.489205 0.978411 0.490194 1\n Na Na8 1 0.780553 0.561106 0.444894 1\n Na Na9 1 0.074338 0.148675 0.409630 1\n Na Na10 1 0.222851 0.445702 0.376143 1\n Na Na11 1 0.633699 0.267396 0.477137 1\n Na Na12 1 0.926937 0.853876 0.427288 1\n Na Na13 1 0.610482 0.220965 0.623857 1\n Na Na14 1 0.906396 0.812791 0.572712 1\n Na Na15 1 0.199635 0.399270 0.522863 1\n Na Na16 1 0.344128 0.688256 0.509806 1\n Na Na17 1 0.758996 0.517991 0.590370 1\n Na Na18 1 0.052780 0.105561 0.555106 1\n Na Na19 1 0.736507 0.473014 0.731620 1\n Na Na20 1 0.036210 0.072421 0.700215 1\n Na Na21 1 0.319845 0.639689 0.658678 1\n Na Na22 1 0.464905 0.929809 0.639875 1\n Na Na23 1 0.888312 0.776623 0.715213 1\n Na Na24 1 0.177866 0.355733 0.665218 1\n", "surface_energy": 0.2509618036314828, "surface_energy_EV_PER_ANG2": 0.015663804470556156, "tasks": { "OUC": 2152, "slab": 2254 } }, { "area_fraction": 0.015995305834515826, "initial_structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.89143975\n_cell_length_b 10.20998254\n_cell_length_c 22.88121250\n_cell_angle_alpha 85.59644197\n_cell_angle_beta 82.60323093\n_cell_angle_gamma 73.23100546\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na18\n_cell_volume 1305.70593408\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.597222 0.402778 0.402778 1\n Na Na2 1 0.375000 0.958333 0.291667 1\n Na Na3 1 0.986111 0.680556 0.347222 1\n Na Na4 1 0.791667 0.041667 0.375000 1\n Na Na5 1 0.569444 0.597222 0.263889 1\n Na Na6 1 0.180556 0.319444 0.319444 1\n Na Na7 1 0.430556 0.569444 0.569444 1\n Na Na8 1 0.208333 0.125000 0.458333 1\n Na Na9 1 0.819444 0.847222 0.513889 1\n Na Na10 1 0.625000 0.208333 0.541667 1\n Na Na11 1 0.402778 0.763889 0.430556 1\n Na Na12 1 0.013889 0.486111 0.486111 1\n Na Na13 1 0.263889 0.736111 0.736111 1\n Na Na14 1 0.041667 0.291667 0.625000 1\n Na Na15 1 0.652778 0.013889 0.680556 1\n Na Na16 1 0.458333 0.375000 0.708333 1\n Na Na17 1 0.236111 0.930556 0.597222 1\n Na Na18 1 0.847222 0.652778 0.652778 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.89143975\n_cell_length_b 10.20998254\n_cell_length_c 22.88121250\n_cell_angle_alpha 85.59644197\n_cell_angle_beta 82.60323093\n_cell_angle_gamma 73.23100546\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na18\n_cell_volume 1305.70593408\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.591612 0.407681 0.409095 1\n Na Na2 1 0.387307 0.933750 0.291636 1\n Na Na3 1 0.984244 0.686096 0.345416 1\n Na Na4 1 0.786542 0.058489 0.368427 1\n Na Na5 1 0.587512 0.557191 0.267785 1\n Na Na6 1 0.181508 0.318251 0.318732 1\n Na Na7 1 0.430271 0.569629 0.569830 1\n Na Na8 1 0.208415 0.126932 0.456238 1\n Na Na9 1 0.821533 0.847249 0.509685 1\n Na Na10 1 0.624918 0.206401 0.543762 1\n Na Na11 1 0.403063 0.763704 0.430170 1\n Na Na12 1 0.011800 0.486084 0.490315 1\n Na Na13 1 0.245821 0.776142 0.732215 1\n Na Na14 1 0.046792 0.274845 0.631573 1\n Na Na15 1 0.651825 0.015082 0.681268 1\n Na Na16 1 0.446026 0.399583 0.708364 1\n Na Na17 1 0.241721 0.925653 0.590905 1\n Na Na18 1 0.849089 0.647238 0.654584 1\n", "surface_energy": 0.24034705974876497, "surface_energy_EV_PER_ANG2": 0.01500128423728562, "tasks": { "OUC": 2151, "slab": 5273643 } }, { "area_fraction": 8.513436639098507e-05, "initial_structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.86522165\n_cell_length_b 5.86522165\n_cell_length_c 29.12799716\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na12\n_cell_volume 867.780951614\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.666667 0.666667 0.083333 1\n Na Na2 1 0.000000 0.000000 0.000000 1\n Na Na3 1 0.333333 0.333333 0.166667 1\n Na Na4 1 0.666667 0.666667 0.208333 1\n Na Na5 1 0.000000 0.000000 0.125000 1\n Na Na6 1 0.333333 0.333333 0.041667 1\n Na Na7 1 0.666667 0.666667 0.333333 1\n Na Na8 1 0.000000 0.000000 0.250000 1\n Na Na9 1 0.333333 0.333333 0.416667 1\n Na Na10 1 0.666667 0.666667 0.458333 1\n Na Na11 1 0.000000 0.000000 0.375000 1\n Na Na12 1 0.333333 0.333333 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.86522165\n_cell_length_b 5.86522165\n_cell_length_c 29.12799716\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na12\n_cell_volume 867.780951614\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.666667 0.666667 0.077418 1\n Na Na2 1 0.000000 0.000000 0.003740 1\n Na Na3 1 0.333333 0.333333 0.167499 1\n Na Na4 1 0.666667 0.666667 0.206179 1\n Na Na5 1 0.000000 0.000000 0.125669 1\n Na Na6 1 0.333333 0.333333 0.045676 1\n Na Na7 1 0.666667 0.666667 0.332664 1\n Na Na8 1 0.000000 0.000000 0.252154 1\n Na Na9 1 0.333333 0.333333 0.412658 1\n Na Na10 1 0.666667 0.666667 0.454593 1\n Na Na11 1 0.000000 0.000000 0.380915 1\n Na Na12 1 0.333333 0.333333 0.290835 1\n", "surface_energy": 0.25018665673305746, "surface_energy_EV_PER_ANG2": 0.015615423604315962, "tasks": { "OUC": 1001, "slab": 49 } } ], "weighted_surface_energy": 0.22382808527326395, "weighted_surface_energy_EV_PER_ANG2": 0.013970250898768858 }, { "e_above_hull": 0, "material_id": "mp-8", "polymorph": 0, "pretty_formula": "Re", "shape_factor": 5.132934093930898, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.09407385787729826, "surfaces": [ { "area_fraction": 0.10117982139973994, "initial_structure": "# generated using pymatgen\ndata_Re\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49343800\n_cell_length_b 4.82055300\n_cell_length_c 22.25790100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re\n_chemical_formula_sum Re16\n_cell_volume 482.125189118\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.750000 0.333324 0.093750 1\n Re Re2 1 0.750000 0.833324 0.031250 1\n Re Re3 1 0.250000 0.666676 0.093750 1\n Re Re4 1 0.250000 0.166676 0.031250 1\n Re Re5 1 0.750000 0.333324 0.218750 1\n Re Re6 1 0.750000 0.833324 0.156250 1\n Re Re7 1 0.250000 0.666676 0.218750 1\n Re Re8 1 0.250000 0.166676 0.156250 1\n Re Re9 1 0.750000 0.333324 0.343750 1\n Re Re10 1 0.750000 0.833324 0.281250 1\n Re Re11 1 0.250000 0.666676 0.343750 1\n Re Re12 1 0.250000 0.166676 0.281250 1\n Re Re13 1 0.750000 0.333324 0.468750 1\n Re Re14 1 0.750000 0.833324 0.406250 1\n Re Re15 1 0.250000 0.666676 0.468750 1\n Re Re16 1 0.250000 0.166676 0.406250 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Re\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49343800\n_cell_length_b 4.82055300\n_cell_length_c 22.25790100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re\n_chemical_formula_sum Re16\n_cell_volume 482.125189118\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.750000 0.327579 0.090800 1\n Re Re2 1 0.750000 0.857488 0.037891 1\n Re Re3 1 0.250000 0.672421 0.090800 1\n Re Re4 1 0.250000 0.142512 0.037891 1\n Re Re5 1 0.750000 0.333142 0.217735 1\n Re Re6 1 0.750000 0.834568 0.155416 1\n Re Re7 1 0.250000 0.666858 0.217735 1\n Re Re8 1 0.250000 0.165432 0.155416 1\n Re Re9 1 0.750000 0.334568 0.344584 1\n Re Re10 1 0.750000 0.833142 0.282265 1\n Re Re11 1 0.250000 0.665432 0.344584 1\n Re Re12 1 0.250000 0.166858 0.282265 1\n Re Re13 1 0.750000 0.357488 0.462109 1\n Re Re14 1 0.750000 0.827579 0.409200 1\n Re Re15 1 0.250000 0.642512 0.462109 1\n Re Re16 1 0.250000 0.172421 0.409200 1\n", "surface_energy": 3.074879091754579, "surface_energy_EV_PER_ANG2": 0.1919188664047475, "tasks": { "OUC": 1799, "slab": 1938 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Re\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49348400\n_cell_length_b 7.36105759\n_cell_length_c 22.26822000\n_cell_angle_alpha 79.10141448\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re\n_chemical_formula_sum Re24\n_cell_volume 723.276260819\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.750000 0.555546 0.277778 1\n Re Re2 1 0.750000 0.222212 0.361112 1\n Re Re3 1 0.750000 0.888879 0.319445 1\n Re Re4 1 0.250000 0.777788 0.263888 1\n Re Re5 1 0.250000 0.444454 0.347222 1\n Re Re6 1 0.250000 0.111121 0.305555 1\n Re Re7 1 0.750000 0.555546 0.402778 1\n Re Re8 1 0.750000 0.222212 0.486112 1\n Re Re9 1 0.750000 0.888879 0.444445 1\n Re Re10 1 0.250000 0.777788 0.388888 1\n Re Re11 1 0.250000 0.444454 0.472222 1\n Re Re12 1 0.250000 0.111121 0.430555 1\n Re Re13 1 0.750000 0.555546 0.527778 1\n Re Re14 1 0.750000 0.222212 0.611112 1\n Re Re15 1 0.750000 0.888879 0.569445 1\n Re Re16 1 0.250000 0.777788 0.513888 1\n Re Re17 1 0.250000 0.444454 0.597222 1\n Re Re18 1 0.250000 0.111121 0.555555 1\n Re Re19 1 0.750000 0.555546 0.652778 1\n Re Re20 1 0.750000 0.222212 0.736112 1\n Re Re21 1 0.750000 0.888879 0.694445 1\n Re Re22 1 0.250000 0.777788 0.638888 1\n Re Re23 1 0.250000 0.444454 0.722222 1\n Re Re24 1 0.250000 0.111121 0.680555 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Re\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49348400\n_cell_length_b 7.36105759\n_cell_length_c 22.26822000\n_cell_angle_alpha 79.10141448\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re\n_chemical_formula_sum Re24\n_cell_volume 723.276260819\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.750000 0.575482 0.282861 1\n Re Re2 1 0.750000 0.219576 0.357223 1\n Re Re3 1 0.750000 0.888449 0.321551 1\n Re Re4 1 0.250000 0.763079 0.271107 1\n Re Re5 1 0.250000 0.450111 0.343532 1\n Re Re6 1 0.250000 0.103032 0.311450 1\n Re Re7 1 0.750000 0.552765 0.402062 1\n Re Re8 1 0.750000 0.221183 0.484808 1\n Re Re9 1 0.750000 0.890103 0.444208 1\n Re Re10 1 0.250000 0.774621 0.389756 1\n Re Re11 1 0.250000 0.444241 0.471415 1\n Re Re12 1 0.250000 0.109554 0.429698 1\n Re Re13 1 0.750000 0.555759 0.528585 1\n Re Re14 1 0.750000 0.225379 0.610244 1\n Re Re15 1 0.750000 0.890446 0.570302 1\n Re Re16 1 0.250000 0.778817 0.515192 1\n Re Re17 1 0.250000 0.447235 0.597938 1\n Re Re18 1 0.250000 0.109897 0.555792 1\n Re Re19 1 0.750000 0.549889 0.656468 1\n Re Re20 1 0.750000 0.236921 0.728893 1\n Re Re21 1 0.750000 0.896968 0.688550 1\n Re Re22 1 0.250000 0.780424 0.642777 1\n Re Re23 1 0.250000 0.424518 0.717139 1\n Re Re24 1 0.250000 0.111551 0.678449 1\n", "surface_energy": 3.102944481780881, "surface_energy_EV_PER_ANG2": 0.1936705703509282, "tasks": { "OUC": 2073, "slab": 2112 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Re\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.35992798\n_cell_length_b 5.28568422\n_cell_length_c 22.26561900\n_cell_angle_alpha 105.26461850\n_cell_angle_beta 79.10101351\n_cell_angle_gamma 66.55363680\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re\n_chemical_formula_sum Re24\n_cell_volume 723.147887879\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.027804 0.250030 0.305556 1\n Re Re2 1 0.361137 0.250030 0.347222 1\n Re Re3 1 0.694470 0.250030 0.263889 1\n Re Re4 1 0.638863 0.749970 0.361111 1\n Re Re5 1 0.972196 0.749970 0.277778 1\n Re Re6 1 0.305530 0.749970 0.319444 1\n Re Re7 1 0.027804 0.250030 0.430556 1\n Re Re8 1 0.361137 0.250030 0.472222 1\n Re Re9 1 0.694470 0.250030 0.388889 1\n Re Re10 1 0.638863 0.749970 0.486111 1\n Re Re11 1 0.972196 0.749970 0.402778 1\n Re Re12 1 0.305530 0.749970 0.444444 1\n Re Re13 1 0.027804 0.250030 0.555556 1\n Re Re14 1 0.361137 0.250030 0.597222 1\n Re Re15 1 0.694470 0.250030 0.513889 1\n Re Re16 1 0.638863 0.749970 0.611111 1\n Re Re17 1 0.972196 0.749970 0.527778 1\n Re Re18 1 0.305530 0.749970 0.569444 1\n Re Re19 1 0.027804 0.250030 0.680556 1\n Re Re20 1 0.361137 0.250030 0.722222 1\n Re Re21 1 0.694470 0.250030 0.638889 1\n Re Re22 1 0.638863 0.749970 0.736111 1\n Re Re23 1 0.972196 0.749970 0.652778 1\n Re Re24 1 0.305530 0.749970 0.694444 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Re\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.35992798\n_cell_length_b 5.28568422\n_cell_length_c 22.26561900\n_cell_angle_alpha 105.26461850\n_cell_angle_beta 79.10101351\n_cell_angle_gamma 66.55363680\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re\n_chemical_formula_sum Re24\n_cell_volume 723.147887879\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.014340 0.283563 0.308858 1\n Re Re2 1 0.362790 0.241013 0.345436 1\n Re Re3 1 0.659931 0.259970 0.276180 1\n Re Re4 1 0.634008 0.741475 0.359606 1\n Re Re5 1 0.979406 0.786379 0.283984 1\n Re Re6 1 0.297443 0.758430 0.318284 1\n Re Re7 1 0.025614 0.255403 0.430766 1\n Re Re8 1 0.361759 0.256276 0.472154 1\n Re Re9 1 0.698518 0.243917 0.390108 1\n Re Re10 1 0.638267 0.749727 0.485093 1\n Re Re11 1 0.971276 0.754959 0.403196 1\n Re Re12 1 0.302027 0.753022 0.444278 1\n Re Re13 1 0.031307 0.246978 0.555722 1\n Re Re14 1 0.362057 0.245041 0.596804 1\n Re Re15 1 0.695066 0.250273 0.514907 1\n Re Re16 1 0.634815 0.756083 0.609892 1\n Re Re17 1 0.971574 0.743724 0.527846 1\n Re Re18 1 0.307720 0.744597 0.569234 1\n Re Re19 1 0.035891 0.241570 0.681716 1\n Re Re20 1 0.353927 0.213621 0.716016 1\n Re Re21 1 0.699325 0.258525 0.640394 1\n Re Re22 1 0.673402 0.740030 0.723820 1\n Re Re23 1 0.970543 0.758987 0.654564 1\n Re Re24 1 0.318994 0.716437 0.691142 1\n", "surface_energy": 3.452164848926825, "surface_energy_EV_PER_ANG2": 0.2154671922629317, "tasks": { "OUC": 2075, "slab": 2116 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Re\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.81934800\n_cell_length_b 9.40717616\n_cell_length_c 22.26644700\n_cell_angle_alpha 98.50729044\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.15809854\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re\n_chemical_formula_sum Re32\n_cell_volume 964.306614776\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.854230 0.625000 0.101562 1\n Re Re2 1 0.104230 0.125000 0.070312 1\n Re Re3 1 0.604230 0.125000 0.007812 1\n Re Re4 1 0.354230 0.625000 0.039062 1\n Re Re5 1 0.395770 0.875000 0.117188 1\n Re Re6 1 0.645770 0.375000 0.085937 1\n Re Re7 1 0.145770 0.375000 0.023437 1\n Re Re8 1 0.895770 0.875000 0.054687 1\n Re Re9 1 0.854230 0.625000 0.226562 1\n Re Re10 1 0.104230 0.125000 0.195312 1\n Re Re11 1 0.604230 0.125000 0.132812 1\n Re Re12 1 0.354230 0.625000 0.164062 1\n Re Re13 1 0.395770 0.875000 0.242188 1\n Re Re14 1 0.645770 0.375000 0.210938 1\n Re Re15 1 0.145770 0.375000 0.148438 1\n Re Re16 1 0.895770 0.875000 0.179688 1\n Re Re17 1 0.854230 0.625000 0.351562 1\n Re Re18 1 0.104230 0.125000 0.320312 1\n Re Re19 1 0.604230 0.125000 0.257812 1\n Re Re20 1 0.354230 0.625000 0.289062 1\n Re Re21 1 0.395770 0.875000 0.367188 1\n Re Re22 1 0.645770 0.375000 0.335938 1\n Re Re23 1 0.145770 0.375000 0.273438 1\n Re Re24 1 0.895770 0.875000 0.304688 1\n Re Re25 1 0.854230 0.625000 0.476562 1\n Re Re26 1 0.104230 0.125000 0.445312 1\n Re Re27 1 0.604230 0.125000 0.382812 1\n Re Re28 1 0.354230 0.625000 0.414062 1\n Re Re29 1 0.395770 0.875000 0.492188 1\n Re Re30 1 0.645770 0.375000 0.460938 1\n Re Re31 1 0.145770 0.375000 0.398438 1\n Re Re32 1 0.895770 0.875000 0.429688 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Re\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.81934800\n_cell_length_b 9.40717616\n_cell_length_c 22.26644700\n_cell_angle_alpha 98.50729044\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.15809854\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re\n_chemical_formula_sum Re32\n_cell_volume 964.306614776\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.858238 0.623561 0.097185 1\n Re Re2 1 0.111863 0.131297 0.069894 1\n Re Re3 1 0.587065 0.116908 0.019985 1\n Re Re4 1 0.328299 0.625705 0.044969 1\n Re Re5 1 0.394786 0.875154 0.112569 1\n Re Re6 1 0.641287 0.370812 0.082668 1\n Re Re7 1 0.173402 0.374385 0.030428 1\n Re Re8 1 0.911378 0.878019 0.058917 1\n Re Re9 1 0.853519 0.627045 0.224630 1\n Re Re10 1 0.102054 0.127798 0.195706 1\n Re Re11 1 0.598795 0.131490 0.136094 1\n Re Re12 1 0.351061 0.627512 0.162388 1\n Re Re13 1 0.396128 0.874126 0.239405 1\n Re Re14 1 0.646073 0.375814 0.210719 1\n Re Re15 1 0.147567 0.375905 0.148784 1\n Re Re16 1 0.895374 0.875712 0.178467 1\n Re Re17 1 0.852433 0.624095 0.351216 1\n Re Re18 1 0.104626 0.124288 0.321533 1\n Re Re19 1 0.603872 0.125874 0.260595 1\n Re Re20 1 0.353927 0.624186 0.289281 1\n Re Re21 1 0.401205 0.868510 0.363906 1\n Re Re22 1 0.648939 0.372488 0.337612 1\n Re Re23 1 0.146481 0.372955 0.275370 1\n Re Re24 1 0.897946 0.872202 0.304294 1\n Re Re25 1 0.826598 0.625615 0.469571 1\n Re Re26 1 0.088622 0.121981 0.441082 1\n Re Re27 1 0.605214 0.124846 0.387431 1\n Re Re28 1 0.358713 0.629188 0.417331 1\n Re Re29 1 0.412935 0.883092 0.480015 1\n Re Re30 1 0.671701 0.374295 0.455031 1\n Re Re31 1 0.141762 0.376439 0.402815 1\n Re Re32 1 0.888137 0.868703 0.430106 1\n", "surface_energy": 3.262097477628831, "surface_energy_EV_PER_ANG2": 0.20360411948785664, "tasks": { "OUC": 1801, "slab": 1950 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Re\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.28599656\n_cell_length_b 6.58819158\n_cell_length_c 26.92722584\n_cell_angle_alpha 92.77497500\n_cell_angle_beta 94.34668231\n_cell_angle_gamma 104.27769450\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re\n_chemical_formula_sum Re36\n_cell_volume 903.978139931\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.802784 0.805554 0.252778 1\n Re Re2 1 0.436117 0.472220 0.286111 1\n Re Re3 1 0.169450 0.138887 0.219445 1\n Re Re4 1 0.330550 0.861113 0.280555 1\n Re Re5 1 0.063883 0.527780 0.213889 1\n Re Re6 1 0.697216 0.194446 0.247222 1\n Re Re7 1 0.702784 0.805554 0.352778 1\n Re Re8 1 0.336117 0.472220 0.386111 1\n Re Re9 1 0.069450 0.138887 0.319445 1\n Re Re10 1 0.230550 0.861113 0.380555 1\n Re Re11 1 0.963883 0.527780 0.313889 1\n Re Re12 1 0.597216 0.194446 0.347222 1\n Re Re13 1 0.602784 0.805554 0.452778 1\n Re Re14 1 0.236117 0.472220 0.486111 1\n Re Re15 1 0.969450 0.138887 0.419445 1\n Re Re16 1 0.130550 0.861113 0.480555 1\n Re Re17 1 0.863883 0.527780 0.413889 1\n Re Re18 1 0.497216 0.194446 0.447222 1\n Re Re19 1 0.502784 0.805554 0.552778 1\n Re Re20 1 0.136117 0.472220 0.586111 1\n Re Re21 1 0.869450 0.138887 0.519445 1\n Re Re22 1 0.030550 0.861113 0.580555 1\n Re Re23 1 0.763883 0.527780 0.513889 1\n Re Re24 1 0.397216 0.194446 0.547222 1\n Re Re25 1 0.402784 0.805554 0.652778 1\n Re Re26 1 0.036117 0.472220 0.686111 1\n Re Re27 1 0.769450 0.138887 0.619445 1\n Re Re28 1 0.930550 0.861113 0.680555 1\n Re Re29 1 0.663883 0.527780 0.613889 1\n Re Re30 1 0.297216 0.194446 0.647222 1\n Re Re31 1 0.302784 0.805554 0.752778 1\n Re Re32 1 0.936117 0.472220 0.786111 1\n Re Re33 1 0.669450 0.138887 0.719445 1\n Re Re34 1 0.830550 0.861113 0.780555 1\n Re Re35 1 0.563883 0.527780 0.713889 1\n Re Re36 1 0.197216 0.194446 0.747222 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Re\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.28599656\n_cell_length_b 6.58819158\n_cell_length_c 26.92722584\n_cell_angle_alpha 92.77497500\n_cell_angle_beta 94.34668231\n_cell_angle_gamma 104.27769450\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re\n_chemical_formula_sum Re36\n_cell_volume 903.978139931\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.813967 0.808679 0.253850 1\n Re Re2 1 0.427078 0.479748 0.282007 1\n Re Re3 1 0.190873 0.155025 0.226024 1\n Re Re4 1 0.330752 0.864341 0.278667 1\n Re Re5 1 0.018538 0.500507 0.221251 1\n Re Re6 1 0.704174 0.183680 0.248037 1\n Re Re7 1 0.708629 0.806328 0.351889 1\n Re Re8 1 0.338660 0.472172 0.385421 1\n Re Re9 1 0.072976 0.139636 0.320068 1\n Re Re10 1 0.233838 0.861608 0.379992 1\n Re Re11 1 0.969070 0.525668 0.315220 1\n Re Re12 1 0.598545 0.193658 0.346306 1\n Re Re13 1 0.601520 0.805486 0.452334 1\n Re Re14 1 0.234957 0.471621 0.485945 1\n Re Re15 1 0.967901 0.139430 0.419596 1\n Re Re16 1 0.131230 0.862293 0.480470 1\n Re Re17 1 0.864862 0.528162 0.414554 1\n Re Re18 1 0.498404 0.195078 0.447498 1\n Re Re19 1 0.501591 0.804919 0.552497 1\n Re Re20 1 0.135132 0.471836 0.585443 1\n Re Re21 1 0.868761 0.137703 0.519525 1\n Re Re22 1 0.032098 0.860572 0.580402 1\n Re Re23 1 0.765039 0.528379 0.514049 1\n Re Re24 1 0.398477 0.194512 0.547661 1\n Re Re25 1 0.401458 0.806340 0.653694 1\n Re Re26 1 0.030931 0.474333 0.684783 1\n Re Re27 1 0.766164 0.138392 0.620005 1\n Re Re28 1 0.927030 0.860364 0.679934 1\n Re Re29 1 0.661346 0.527828 0.614577 1\n Re Re30 1 0.291369 0.193672 0.648110 1\n Re Re31 1 0.295837 0.816329 0.751970 1\n Re Re32 1 0.981461 0.499495 0.778757 1\n Re Re33 1 0.669237 0.135651 0.721333 1\n Re Re34 1 0.809130 0.844980 0.773983 1\n Re Re35 1 0.572931 0.520252 0.717996 1\n Re Re36 1 0.186030 0.191325 0.746154 1\n", "surface_energy": 3.3161631013803436, "surface_energy_EV_PER_ANG2": 0.20697863045633022, "tasks": { "OUC": 2068, "slab": 2932 } }, { "area_fraction": 0.21969149897680917, "initial_structure": "# generated using pymatgen\ndata_Re\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.78276819\n_cell_length_b 2.78276819\n_cell_length_c 26.96379600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000451\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re\n_chemical_formula_sum Re6\n_cell_volume 180.828010921\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.333333 0.666667 0.041667 1\n Re Re2 1 0.666667 0.333333 0.125000 1\n Re Re3 1 0.333333 0.666667 0.208333 1\n Re Re4 1 0.666667 0.333333 0.291667 1\n Re Re5 1 0.333333 0.666667 0.375000 1\n Re Re6 1 0.666667 0.333333 0.458333 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Re\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.78276819\n_cell_length_b 2.78276819\n_cell_length_c 26.96379600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000451\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re\n_chemical_formula_sum Re6\n_cell_volume 180.828010921\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.333333 0.666667 0.044809 1\n Re Re2 1 0.666667 0.333333 0.123033 1\n Re Re3 1 0.333333 0.666667 0.209642 1\n Re Re4 1 0.666667 0.333333 0.290358 1\n Re Re5 1 0.333333 0.666667 0.376967 1\n Re Re6 1 0.666667 0.333333 0.455191 1\n", "surface_energy": 2.580826727334364, "surface_energy_EV_PER_ANG2": 0.16108254182262935, "tasks": { "OUC": 1807, "slab": 1941 } }, { "area_fraction": 0.16350767190078808, "initial_structure": "# generated using pymatgen\ndata_Re\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.78310334\n_cell_length_b 7.15299354\n_cell_length_c 26.35743577\n_cell_angle_alpha 93.65904447\n_cell_angle_beta 89.99999525\n_cell_angle_gamma 67.10259716\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re\n_chemical_formula_sum Re16\n_cell_volume 482.204206428\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.208313 0.791687 0.114578 1\n Re Re2 1 0.458313 0.041687 0.052078 1\n Re Re3 1 0.958313 0.541687 0.177078 1\n Re Re4 1 0.708313 0.291687 0.239578 1\n Re Re5 1 0.541687 0.958313 0.197922 1\n Re Re6 1 0.791687 0.208313 0.135422 1\n Re Re7 1 0.291687 0.708313 0.010422 1\n Re Re8 1 0.041687 0.458313 0.072922 1\n Re Re9 1 0.208313 0.791687 0.364578 1\n Re Re10 1 0.458313 0.041687 0.302078 1\n Re Re11 1 0.958313 0.541687 0.427078 1\n Re Re12 1 0.708313 0.291687 0.489578 1\n Re Re13 1 0.541687 0.958313 0.447922 1\n Re Re14 1 0.791687 0.208313 0.385422 1\n Re Re15 1 0.291687 0.708313 0.260422 1\n Re Re16 1 0.041687 0.458313 0.322922 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Re\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.78310334\n_cell_length_b 7.15299354\n_cell_length_c 26.35743577\n_cell_angle_alpha 93.65904447\n_cell_angle_beta 89.99999525\n_cell_angle_gamma 67.10259716\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re\n_chemical_formula_sum Re16\n_cell_volume 482.204206428\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.210698 0.789302 0.114490 1\n Re Re2 1 0.446481 0.053519 0.055259 1\n Re Re3 1 0.960201 0.539799 0.174854 1\n Re Re4 1 0.709353 0.290647 0.239346 1\n Re Re5 1 0.539613 0.960387 0.198677 1\n Re Re6 1 0.788927 0.211073 0.137258 1\n Re Re7 1 0.264736 0.735264 0.019275 1\n Re Re8 1 0.041476 0.458524 0.070100 1\n Re Re9 1 0.211073 0.788927 0.362742 1\n Re Re10 1 0.460387 0.039613 0.301323 1\n Re Re11 1 0.958524 0.541476 0.429900 1\n Re Re12 1 0.735264 0.264736 0.480725 1\n Re Re13 1 0.553519 0.946481 0.444741 1\n Re Re14 1 0.789302 0.210698 0.385510 1\n Re Re15 1 0.290647 0.709353 0.260654 1\n Re Re16 1 0.039799 0.460201 0.325146 1\n", "surface_energy": 3.2872675041864317, "surface_energy_EV_PER_ANG2": 0.20517510905205305, "tasks": { "OUC": 1815, "slab": 1949 } }, { "area_fraction": 0.08093776401720283, "initial_structure": "# generated using pymatgen\ndata_Re\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.78264589\n_cell_length_b 5.28374731\n_cell_length_c 28.92997810\n_cell_angle_alpha 117.14687745\n_cell_angle_beta 89.99999859\n_cell_angle_gamma 74.73277413\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re\n_chemical_formula_sum Re12\n_cell_volume 361.543060915\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.375000 0.250000 0.048616 1\n Re Re2 1 0.875000 0.250000 0.131950 1\n Re Re3 1 0.625000 0.750000 0.118050 1\n Re Re4 1 0.125000 0.750000 0.034717 1\n Re Re5 1 0.375000 0.250000 0.215283 1\n Re Re6 1 0.875000 0.250000 0.298616 1\n Re Re7 1 0.625000 0.750000 0.284717 1\n Re Re8 1 0.125000 0.750000 0.201384 1\n Re Re9 1 0.375000 0.250000 0.381950 1\n Re Re10 1 0.875000 0.250000 0.465283 1\n Re Re11 1 0.625000 0.750000 0.451384 1\n Re Re12 1 0.125000 0.750000 0.368050 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Re\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.78264589\n_cell_length_b 5.28374731\n_cell_length_c 28.92997810\n_cell_angle_alpha 117.14687745\n_cell_angle_beta 89.99999859\n_cell_angle_gamma 74.73277413\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re\n_chemical_formula_sum Re12\n_cell_volume 361.543060915\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.370573 0.258853 0.050675 1\n Re Re2 1 0.882136 0.235728 0.130326 1\n Re Re3 1 0.626377 0.747247 0.118393 1\n Re Re4 1 0.116527 0.766945 0.037986 1\n Re Re5 1 0.373828 0.252345 0.215154 1\n Re Re6 1 0.877773 0.244453 0.298012 1\n Re Re7 1 0.626172 0.747655 0.284846 1\n Re Re8 1 0.122227 0.755547 0.201988 1\n Re Re9 1 0.373623 0.252753 0.381607 1\n Re Re10 1 0.883473 0.233055 0.462014 1\n Re Re11 1 0.629427 0.741147 0.449325 1\n Re Re12 1 0.117864 0.764272 0.369674 1\n", "surface_energy": 3.279365608484874, "surface_energy_EV_PER_ANG2": 0.20468191149200649, "tasks": { "OUC": 1803, "slab": 1945 } }, { "area_fraction": 0.3310888381207888, "initial_structure": "# generated using pymatgen\ndata_Re\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.78277625\n_cell_length_b 4.49397700\n_cell_length_c 27.82775800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000300\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re\n_chemical_formula_sum Re10\n_cell_volume 301.382476058\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.333333 0.250000 0.033333 1\n Re Re2 1 0.666667 0.750000 0.066667 1\n Re Re3 1 0.333333 0.250000 0.133333 1\n Re Re4 1 0.666667 0.750000 0.166667 1\n Re Re5 1 0.333333 0.250000 0.233333 1\n Re Re6 1 0.666667 0.750000 0.266667 1\n Re Re7 1 0.333333 0.250000 0.333333 1\n Re Re8 1 0.666667 0.750000 0.366667 1\n Re Re9 1 0.333333 0.250000 0.433333 1\n Re Re10 1 0.666667 0.750000 0.466667 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Re\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.78277625\n_cell_length_b 4.49397700\n_cell_length_c 27.82775800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000300\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re\n_chemical_formula_sum Re10\n_cell_volume 301.382476058\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.307024 0.250000 0.038595 1\n Re Re2 1 0.666529 0.750000 0.066695 1\n Re Re3 1 0.333835 0.250000 0.133233 1\n Re Re4 1 0.670450 0.750000 0.165910 1\n Re Re5 1 0.332183 0.250000 0.233563 1\n Re Re6 1 0.667817 0.750000 0.266437 1\n Re Re7 1 0.329551 0.250000 0.334089 1\n Re Re8 1 0.666165 0.750000 0.366767 1\n Re Re9 1 0.333471 0.250000 0.433305 1\n Re Re10 1 0.692976 0.750000 0.461405 1\n", "surface_energy": 2.859469081613537, "surface_energy_EV_PER_ANG2": 0.17847403045351865, "tasks": { "OUC": 1804, "slab": 1939 } }, { "area_fraction": 0.030282452828075616, "initial_structure": "# generated using pymatgen\ndata_Re\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.78331432\n_cell_length_b 9.40716551\n_cell_length_c 28.91582610\n_cell_angle_alpha 104.84178028\n_cell_angle_beta 90.00000369\n_cell_angle_gamma 81.49266952\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re\n_chemical_formula_sum Re24\n_cell_volume 723.225121989\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.437500 0.125000 0.267371 1\n Re Re2 1 0.187500 0.625000 0.309038 1\n Re Re3 1 0.937500 0.125000 0.350705 1\n Re Re4 1 0.687500 0.625000 0.392371 1\n Re Re5 1 0.812500 0.375000 0.315962 1\n Re Re6 1 0.562500 0.875000 0.357629 1\n Re Re7 1 0.312500 0.375000 0.399295 1\n Re Re8 1 0.062500 0.875000 0.274295 1\n Re Re9 1 0.437500 0.125000 0.434038 1\n Re Re10 1 0.187500 0.625000 0.475705 1\n Re Re11 1 0.937500 0.125000 0.517371 1\n Re Re12 1 0.687500 0.625000 0.559038 1\n Re Re13 1 0.812500 0.375000 0.482629 1\n Re Re14 1 0.562500 0.875000 0.524295 1\n Re Re15 1 0.312500 0.375000 0.565962 1\n Re Re16 1 0.062500 0.875000 0.440962 1\n Re Re17 1 0.437500 0.125000 0.600705 1\n Re Re18 1 0.187500 0.625000 0.642371 1\n Re Re19 1 0.937500 0.125000 0.684038 1\n Re Re20 1 0.687500 0.625000 0.725705 1\n Re Re21 1 0.812500 0.375000 0.649295 1\n Re Re22 1 0.562500 0.875000 0.690962 1\n Re Re23 1 0.312500 0.375000 0.732629 1\n Re Re24 1 0.062500 0.875000 0.607629 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Re\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.78331432\n_cell_length_b 9.40716551\n_cell_length_c 28.91582610\n_cell_angle_alpha 104.84178028\n_cell_angle_beta 90.00000369\n_cell_angle_gamma 81.49266952\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re\n_chemical_formula_sum Re24\n_cell_volume 723.225121989\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.437227 0.125547 0.272624 1\n Re Re2 1 0.186891 0.626218 0.309391 1\n Re Re3 1 0.940386 0.119229 0.350740 1\n Re Re4 1 0.686765 0.626471 0.391800 1\n Re Re5 1 0.812530 0.374940 0.314724 1\n Re Re6 1 0.561862 0.876277 0.358821 1\n Re Re7 1 0.311372 0.377257 0.398121 1\n Re Re8 1 0.058387 0.883225 0.278285 1\n Re Re9 1 0.436327 0.127347 0.435059 1\n Re Re10 1 0.187793 0.624415 0.475018 1\n Re Re11 1 0.937607 0.124785 0.517839 1\n Re Re12 1 0.687233 0.625535 0.558627 1\n Re Re13 1 0.812393 0.375215 0.482161 1\n Re Re14 1 0.562207 0.875585 0.524982 1\n Re Re15 1 0.313673 0.372653 0.564941 1\n Re Re16 1 0.062767 0.874465 0.441373 1\n Re Re17 1 0.438628 0.122743 0.601879 1\n Re Re18 1 0.188138 0.623723 0.641179 1\n Re Re19 1 0.937470 0.125060 0.685276 1\n Re Re20 1 0.691613 0.616775 0.721715 1\n Re Re21 1 0.809614 0.380771 0.649260 1\n Re Re22 1 0.563109 0.873782 0.690609 1\n Re Re23 1 0.312773 0.374453 0.727376 1\n Re Re24 1 0.063235 0.873529 0.608200 1\n", "surface_energy": 3.159066699751432, "surface_energy_EV_PER_ANG2": 0.1971734438401366, "tasks": { "OUC": 1805, "slab": 2120 } }, { "area_fraction": 0.024036394831414315, "initial_structure": "# generated using pymatgen\ndata_Re\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.81912400\n_cell_length_b 5.28647824\n_cell_length_c 22.25679700\n_cell_angle_alpha 105.25607987\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.88376056\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re\n_chemical_formula_sum Re16\n_cell_volume 482.135659815\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.041727 0.250000 0.328125 1\n Re Re2 1 0.541727 0.250000 0.265625 1\n Re Re3 1 0.458273 0.750000 0.359375 1\n Re Re4 1 0.958273 0.750000 0.296875 1\n Re Re5 1 0.041727 0.250000 0.453125 1\n Re Re6 1 0.541727 0.250000 0.390625 1\n Re Re7 1 0.458273 0.750000 0.484375 1\n Re Re8 1 0.958273 0.750000 0.421875 1\n Re Re9 1 0.041727 0.250000 0.578125 1\n Re Re10 1 0.541727 0.250000 0.515625 1\n Re Re11 1 0.458273 0.750000 0.609375 1\n Re Re12 1 0.958273 0.750000 0.546875 1\n Re Re13 1 0.041727 0.250000 0.703125 1\n Re Re14 1 0.541727 0.250000 0.640625 1\n Re Re15 1 0.458273 0.750000 0.734375 1\n Re Re16 1 0.958273 0.750000 0.671875 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Re\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.81912400\n_cell_length_b 5.28647824\n_cell_length_c 22.25679700\n_cell_angle_alpha 105.25607987\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.88376056\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re\n_chemical_formula_sum Re16\n_cell_volume 482.135659815\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.050455 0.251538 0.326852 1\n Re Re2 1 0.499919 0.256791 0.274960 1\n Re Re3 1 0.462968 0.733457 0.354872 1\n Re Re4 1 0.956410 0.778549 0.302040 1\n Re Re5 1 0.040912 0.256251 0.452614 1\n Re Re6 1 0.534363 0.258555 0.392804 1\n Re Re7 1 0.457089 0.753752 0.483185 1\n Re Re8 1 0.955420 0.755631 0.421348 1\n Re Re9 1 0.044580 0.244369 0.578652 1\n Re Re10 1 0.542911 0.246248 0.516815 1\n Re Re11 1 0.465637 0.741445 0.607196 1\n Re Re12 1 0.959088 0.743749 0.547386 1\n Re Re13 1 0.043590 0.221451 0.697960 1\n Re Re14 1 0.537032 0.266543 0.645128 1\n Re Re15 1 0.500081 0.743209 0.725040 1\n Re Re16 1 0.949545 0.748462 0.673148 1\n", "surface_energy": 3.358627590692527, "surface_energy_EV_PER_ANG2": 0.2096290555325892, "tasks": { "OUC": 1802, "slab": 2113 } }, { "area_fraction": 0.04927555792518135, "initial_structure": "# generated using pymatgen\ndata_Re\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.81898661\n_cell_length_b 5.28682805\n_cell_length_c 28.60840156\n_cell_angle_alpha 82.83715699\n_cell_angle_beta 90.00000254\n_cell_angle_gamma 89.99999557\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re\n_chemical_formula_sum Re24\n_cell_volume 723.1724463\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.333319 0.166667 0.145833 1\n Re Re2 1 0.833319 0.000000 0.187500 1\n Re Re3 1 0.333319 0.500000 0.062500 1\n Re Re4 1 0.333319 0.833333 0.229167 1\n Re Re5 1 0.833319 0.333333 0.104167 1\n Re Re6 1 0.833319 0.666667 0.020833 1\n Re Re7 1 0.166681 0.000000 0.062500 1\n Re Re8 1 0.666681 0.833333 0.104167 1\n Re Re9 1 0.166681 0.333333 0.229167 1\n Re Re10 1 0.166681 0.666667 0.145833 1\n Re Re11 1 0.666681 0.166667 0.020833 1\n Re Re12 1 0.666681 0.500000 0.187500 1\n Re Re13 1 0.333319 0.166667 0.395833 1\n Re Re14 1 0.833319 0.000000 0.437500 1\n Re Re15 1 0.333319 0.500000 0.312500 1\n Re Re16 1 0.333319 0.833333 0.479167 1\n Re Re17 1 0.833319 0.333333 0.354167 1\n Re Re18 1 0.833319 0.666667 0.270833 1\n Re Re19 1 0.166681 0.000000 0.312500 1\n Re Re20 1 0.666681 0.833333 0.354167 1\n Re Re21 1 0.166681 0.333333 0.479167 1\n Re Re22 1 0.166681 0.666667 0.395833 1\n Re Re23 1 0.666681 0.166667 0.270833 1\n Re Re24 1 0.666681 0.500000 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Re\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.81898661\n_cell_length_b 5.28682805\n_cell_length_c 28.60840156\n_cell_angle_alpha 82.83715699\n_cell_angle_beta 90.00000254\n_cell_angle_gamma 89.99999557\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re\n_chemical_formula_sum Re24\n_cell_volume 723.1724463\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.330834 0.168805 0.145382 1\n Re Re2 1 0.831000 0.006090 0.187953 1\n Re Re3 1 0.313937 0.505471 0.060746 1\n Re Re4 1 0.331472 0.831554 0.228845 1\n Re Re5 1 0.829580 0.326457 0.103889 1\n Re Re6 1 0.840033 0.684615 0.026876 1\n Re Re7 1 0.186063 0.005471 0.060746 1\n Re Re8 1 0.670420 0.826457 0.103889 1\n Re Re9 1 0.168528 0.331554 0.228845 1\n Re Re10 1 0.169166 0.668805 0.145382 1\n Re Re11 1 0.659967 0.184615 0.026876 1\n Re Re12 1 0.669000 0.506090 0.187953 1\n Re Re13 1 0.329580 0.173543 0.396111 1\n Re Re14 1 0.813937 0.994529 0.439254 1\n Re Re15 1 0.331000 0.493910 0.312047 1\n Re Re16 1 0.340033 0.815385 0.473124 1\n Re Re17 1 0.830834 0.331195 0.354618 1\n Re Re18 1 0.831472 0.668446 0.271155 1\n Re Re19 1 0.169000 0.993910 0.312047 1\n Re Re20 1 0.669166 0.831195 0.354618 1\n Re Re21 1 0.159967 0.315385 0.473124 1\n Re Re22 1 0.170420 0.673543 0.396111 1\n Re Re23 1 0.668528 0.168446 0.271155 1\n Re Re24 1 0.686063 0.494529 0.439254 1\n", "surface_energy": 3.440828064669743, "surface_energy_EV_PER_ANG2": 0.2147596058120925, "tasks": { "OUC": 1806, "slab": 1957 } } ], "weighted_surface_energy": 2.9736999915898426, "weighted_surface_energy_EV_PER_ANG2": 0.185603763394831 }, { "e_above_hull": 0, "material_id": "mp-91", "polymorph": 0, "pretty_formula": "W", "shape_factor": 5.003800955210543, "spacegroup": { "number": 229, "symbol": "Im-3m" }, "surface_anisotropy": 0.040069460161776066, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18920400\n_cell_length_b 11.49743960\n_cell_length_c 22.99487919\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W26\n_cell_volume 843.168879886\n_cell_formula_units_Z 26\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.000000 0.384615 0.461539 1\n W W2 1 0.000000 0.153846 0.384615 1\n W W3 1 0.000000 0.769231 0.423077 1\n W W4 1 0.000000 0.538461 0.346154 1\n W W5 1 0.000000 0.307691 0.269231 1\n W W6 1 0.000000 0.076923 0.192308 1\n W W7 1 0.000000 0.923077 0.307692 1\n W W8 1 0.000000 0.692309 0.230769 1\n W W9 1 0.000000 0.461539 0.153846 1\n W W10 1 0.000000 0.230769 0.076923 1\n W W11 1 0.000000 0.000000 0.000000 1\n W W12 1 0.000000 0.846154 0.115385 1\n W W13 1 0.000000 0.615385 0.038461 1\n W W14 1 0.500000 0.346154 0.365385 1\n W W15 1 0.500000 0.115385 0.288461 1\n W W16 1 0.500000 0.730769 0.326923 1\n W W17 1 0.500000 0.500000 0.250000 1\n W W18 1 0.500000 0.269231 0.173077 1\n W W19 1 0.500000 0.038461 0.096154 1\n W W20 1 0.500000 0.884615 0.211539 1\n W W21 1 0.500000 0.653846 0.134615 1\n W W22 1 0.500000 0.423077 0.057692 1\n W W23 1 0.500000 0.192309 0.480769 1\n W W24 1 0.500000 0.961539 0.403846 1\n W W25 1 0.500000 0.807691 0.019231 1\n W W26 1 0.500000 0.576923 0.442308 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18920400\n_cell_length_b 11.49743960\n_cell_length_c 22.99487919\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W26\n_cell_volume 843.168879886\n_cell_formula_units_Z 26\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 1.000000 0.382202 0.457416 1\n W W2 1 1.000000 0.152013 0.385275 1\n W W3 1 0.000000 0.767582 0.420181 1\n W W4 1 0.000000 0.539091 0.346133 1\n W W5 1 0.000000 0.307906 0.267937 1\n W W6 1 0.000000 0.075477 0.192587 1\n W W7 1 0.000000 0.924187 0.309239 1\n W W8 1 1.000000 0.692238 0.231371 1\n W W9 1 0.000000 0.460420 0.153246 1\n W W10 1 1.000000 0.232458 0.076533 1\n W W11 1 0.000000 0.990625 0.008264 1\n W W12 1 0.000000 0.845443 0.117172 1\n W W13 1 0.000000 0.617991 0.041685 1\n W W14 1 0.500000 0.346853 0.363593 1\n W W15 1 0.500000 0.116842 0.288185 1\n W W16 1 0.500000 0.731894 0.327525 1\n W W17 1 0.500000 0.500081 0.249401 1\n W W18 1 0.500000 0.268129 0.171526 1\n W W19 1 0.500000 0.040276 0.095501 1\n W W20 1 0.500000 0.884410 0.212830 1\n W W21 1 0.500000 0.653216 0.134635 1\n W W22 1 0.500000 0.424737 0.060594 1\n W W23 1 0.500000 0.201663 0.472513 1\n W W24 1 0.500000 0.959847 0.404243 1\n W W25 1 0.500000 0.810090 0.023338 1\n W W26 1 0.500000 0.574325 0.439075 1\n", "surface_energy": 3.569008810185689, "surface_energy_EV_PER_ANG2": 0.22276001904469814, "tasks": { "OUC": 718, "slab": 765 } }, { "area_fraction": 0.4627070446717729, "initial_structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76177581\n_cell_length_b 2.76177581\n_cell_length_c 27.05812405\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.46136212\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W6\n_cell_volume 194.591863318\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.500000 0.500000 0.916667 1\n W W2 1 0.000000 0.000000 0.000000 1\n W W3 1 0.500000 0.500000 0.750000 1\n W W4 1 0.000000 0.000000 0.833333 1\n W W5 1 0.500000 0.500000 0.583333 1\n W W6 1 0.000000 0.000000 0.666667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76177581\n_cell_length_b 2.76177581\n_cell_length_c 27.05812405\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.46136212\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W6\n_cell_volume 194.591863318\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.500000 0.500000 0.916996 1\n W W2 1 0.000000 0.000000 0.997201 1\n W W3 1 0.500000 0.500000 0.750037 1\n W W4 1 0.000000 0.000000 0.833296 1\n W W5 1 0.500000 0.500000 0.586132 1\n W W6 1 0.000000 0.000000 0.666338 1\n", "surface_energy": 3.2283564796184314, "surface_energy_EV_PER_ANG2": 0.2014981719379562, "tasks": { "OUC": 474, "slab": 547 } }, { "area_fraction": 0.07434859720941872, "initial_structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18877800\n_cell_length_b 5.28865130\n_cell_length_c 20.17037935\n_cell_angle_alpha 89.99999657\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.54613534\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W10\n_cell_volume 324.333920249\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.700000 0.400000 0.450000 1\n W W2 1 0.400000 0.800000 0.400000 1\n W W3 1 0.100000 0.200000 0.350000 1\n W W4 1 0.800000 0.600000 0.300000 1\n W W5 1 0.500000 0.000000 0.250000 1\n W W6 1 0.200000 0.400000 0.200000 1\n W W7 1 0.900000 0.800000 0.150000 1\n W W8 1 0.600000 0.200000 0.100000 1\n W W9 1 0.300000 0.600000 0.050000 1\n W W10 1 0.000000 0.000000 0.000000 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18877800\n_cell_length_b 5.28865130\n_cell_length_c 20.17037935\n_cell_angle_alpha 89.99999657\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.54613534\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W10\n_cell_volume 324.333920249\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.707970 0.415941 0.439888 1\n W W2 1 0.396864 0.793729 0.399978 1\n W W3 1 0.098723 0.197447 0.350738 1\n W W4 1 0.800617 0.601234 0.299295 1\n W W5 1 0.500855 0.001710 0.250310 1\n W W6 1 0.199145 0.398290 0.199690 1\n W W7 1 0.899383 0.798766 0.150705 1\n W W8 1 0.601277 0.202553 0.099262 1\n W W9 1 0.303136 0.606271 0.050022 1\n W W10 1 0.992030 0.984059 0.010112 1\n", "surface_energy": 3.7115319107375977, "surface_energy_EV_PER_ANG2": 0.23165561170971058, "tasks": { "OUC": 697, "slab": 707 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18647000\n_cell_length_b 7.13423660\n_cell_length_c 28.53694684\n_cell_angle_alpha 90.00000269\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W20\n_cell_volume 648.731294015\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.000000 0.600000 0.200000 1\n W W2 1 0.000000 0.200000 0.150000 1\n W W3 1 0.000000 0.800000 0.100000 1\n W W4 1 0.000000 0.400000 0.050000 1\n W W5 1 0.000000 0.000000 0.000000 1\n W W6 1 0.500000 0.500000 0.125000 1\n W W7 1 0.500000 0.100000 0.075000 1\n W W8 1 0.500000 0.700000 0.025000 1\n W W9 1 0.500000 0.300000 0.225000 1\n W W10 1 0.500000 0.900000 0.175000 1\n W W11 1 0.000000 0.600000 0.450000 1\n W W12 1 0.000000 0.200000 0.400000 1\n W W13 1 0.000000 0.800000 0.350000 1\n W W14 1 0.000000 0.400000 0.300000 1\n W W15 1 0.000000 0.000000 0.250000 1\n W W16 1 0.500000 0.500000 0.375000 1\n W W17 1 0.500000 0.100000 0.325000 1\n W W18 1 0.500000 0.700000 0.275000 1\n W W19 1 0.500000 0.300000 0.475000 1\n W W20 1 0.500000 0.900000 0.425000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18647000\n_cell_length_b 7.13423660\n_cell_length_c 28.53694684\n_cell_angle_alpha 90.00000269\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W20\n_cell_volume 648.731294015\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.000000 0.599461 0.199981 1\n W W2 1 0.000000 0.198284 0.150345 1\n W W3 1 0.000000 0.798180 0.100885 1\n W W4 1 0.000000 0.406428 0.050381 1\n W W5 1 0.000000 0.989590 0.006892 1\n W W6 1 0.500000 0.497293 0.124348 1\n W W7 1 0.500000 0.101844 0.074240 1\n W W8 1 0.500000 0.706986 0.027306 1\n W W9 1 0.500000 0.300620 0.224832 1\n W W10 1 0.500000 0.899207 0.175189 1\n W W11 1 0.000000 0.593014 0.447694 1\n W W12 1 0.000000 0.198156 0.400760 1\n W W13 1 0.000000 0.802707 0.350652 1\n W W14 1 0.000000 0.400793 0.299811 1\n W W15 1 0.000000 0.999380 0.250168 1\n W W16 1 0.500000 0.501820 0.374115 1\n W W17 1 0.500000 0.101716 0.324655 1\n W W18 1 0.500000 0.700539 0.275019 1\n W W19 1 0.500000 0.310410 0.468108 1\n W W20 1 0.500000 0.893572 0.424619 1\n", "surface_energy": 3.6741893357693325, "surface_energy_EV_PER_ANG2": 0.2293248713967787, "tasks": { "OUC": 473, "slab": 550 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51053941\n_cell_length_b 5.28814330\n_cell_length_c 29.91484515\n_cell_angle_alpha 90.01465439\n_cell_angle_beta 90.00129766\n_cell_angle_gamma 89.99496303\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W22\n_cell_volume 713.540190647\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.499999 0.272725 0.977273 1\n W W2 1 0.499999 0.818180 0.931818 1\n W W3 1 0.000000 0.545451 0.954545 1\n W W4 1 0.999995 0.090908 0.909091 1\n W W5 1 0.999998 0.636364 0.863636 1\n W W6 1 0.500000 0.454549 0.795455 1\n W W7 1 0.000000 0.000000 0.000000 1\n W W8 1 0.500002 0.363636 0.886364 1\n W W9 1 0.500005 0.909092 0.840909 1\n W W10 1 0.000001 0.181820 0.818182 1\n W W11 1 0.000001 0.727275 0.772727 1\n W W12 1 0.999999 0.272725 0.727273 1\n W W13 1 0.999999 0.818180 0.681818 1\n W W14 1 0.499995 0.090908 0.659091 1\n W W15 1 0.499998 0.636364 0.613636 1\n W W16 1 0.500000 0.000000 0.750000 1\n W W17 1 0.500000 0.545451 0.704545 1\n W W18 1 0.000002 0.363636 0.636364 1\n W W19 1 0.000005 0.909092 0.590909 1\n W W20 1 0.000000 0.454549 0.545455 1\n W W21 1 0.500001 0.181820 0.568182 1\n W W22 1 0.500001 0.727275 0.522727 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51053941\n_cell_length_b 5.28814330\n_cell_length_c 29.91484515\n_cell_angle_alpha 90.01465439\n_cell_angle_beta 90.00129766\n_cell_angle_gamma 89.99496303\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W22\n_cell_volume 713.540190647\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.500028 0.275051 0.973283 1\n W W2 1 0.500021 0.813368 0.935037 1\n W W3 1 0.000018 0.552064 0.953440 1\n W W4 1 0.000018 0.094093 0.908492 1\n W W5 1 0.000012 0.638484 0.864072 1\n W W6 1 0.500003 0.454945 0.795241 1\n W W7 1 0.000041 0.016140 0.991368 1\n W W8 1 0.500012 0.361813 0.886871 1\n W W9 1 0.500006 0.909506 0.841195 1\n W W10 1 0.000008 0.183524 0.817275 1\n W W11 1 0.000004 0.729730 0.772701 1\n W W12 1 0.999998 0.272337 0.727484 1\n W W13 1 0.999995 0.817741 0.681524 1\n W W14 1 0.499985 0.088769 0.658656 1\n W W15 1 0.499980 0.633163 0.614235 1\n W W16 1 0.499998 0.997604 0.750018 1\n W W17 1 0.499990 0.543785 0.705451 1\n W W18 1 0.999989 0.365433 0.635862 1\n W W19 1 0.999976 0.913912 0.587695 1\n W W20 1 0.999974 0.452216 0.549448 1\n W W21 1 0.499978 0.175204 0.569289 1\n W W22 1 0.499966 0.711119 0.531363 1\n", "surface_energy": 3.540266474129627, "surface_energy_EV_PER_ANG2": 0.2209660634486893, "tasks": { "OUC": 744, "slab": 768 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18892500\n_cell_length_b 3.18892500\n_cell_length_c 25.51140100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W8\n_cell_volume 259.431627254\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.000000 0.000000 0.000000 1\n W W2 1 0.500000 0.500000 0.062500 1\n W W3 1 0.000000 0.000000 0.125000 1\n W W4 1 0.500000 0.500000 0.187500 1\n W W5 1 0.000000 0.000000 0.250000 1\n W W6 1 0.500000 0.500000 0.312500 1\n W W7 1 0.000000 0.000000 0.375000 1\n W W8 1 0.500000 0.500000 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18892500\n_cell_length_b 3.18892500\n_cell_length_c 25.51140100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W8\n_cell_volume 259.431627254\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.000000 0.000000 0.006165 1\n W W2 1 0.500000 0.500000 0.061543 1\n W W3 1 0.000000 0.000000 0.125825 1\n W W4 1 0.500000 0.500000 0.187215 1\n W W5 1 0.000000 0.000000 0.250285 1\n W W6 1 0.500000 0.500000 0.311675 1\n W W7 1 0.000000 0.000000 0.375957 1\n W W8 1 0.500000 0.500000 0.431335 1\n", "surface_energy": 3.9539194466739915, "surface_energy_EV_PER_ANG2": 0.2467842524592915, "tasks": { "OUC": 472, "slab": 546 } }, { "area_fraction": 0.42367928214877015, "initial_structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76009525\n_cell_length_b 4.51214454\n_cell_length_c 31.24052249\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 89.96580261\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W12\n_cell_volume 389.067795843\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.000000 0.000000 0.000000 1\n W W2 1 0.333333 0.500000 0.958333 1\n W W3 1 0.666667 0.000000 0.916667 1\n W W4 1 0.000000 0.500000 0.875000 1\n W W5 1 0.333333 0.000000 0.833333 1\n W W6 1 0.666667 0.500000 0.791667 1\n W W7 1 0.000000 0.000000 0.750000 1\n W W8 1 0.333333 0.500000 0.708333 1\n W W9 1 0.666667 0.000000 0.666667 1\n W W10 1 0.000000 0.500000 0.625000 1\n W W11 1 0.333333 0.000000 0.583333 1\n W W12 1 0.666667 0.500000 0.541667 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76009525\n_cell_length_b 4.51214454\n_cell_length_c 31.24052249\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 89.96580261\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W12\n_cell_volume 389.067795843\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.969682 0.000000 0.994442 1\n W W2 1 0.322997 0.500000 0.959250 1\n W W3 1 0.675069 0.000000 0.916781 1\n W W4 1 0.004523 0.500000 0.875515 1\n W W5 1 0.333793 0.000000 0.832679 1\n W W6 1 0.662992 0.500000 0.791693 1\n W W7 1 0.003675 0.000000 0.749974 1\n W W8 1 0.332873 0.500000 0.708987 1\n W W9 1 0.662144 0.000000 0.666152 1\n W W10 1 0.991598 0.500000 0.624886 1\n W W11 1 0.343669 0.000000 0.582416 1\n W W12 1 0.696985 0.500000 0.547225 1\n", "surface_energy": 3.3944215339181985, "surface_energy_EV_PER_ANG2": 0.21186313785031274, "tasks": { "OUC": 481, "slab": 551 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.50987190\n_cell_length_b 9.56704805\n_cell_length_c 26.30038045\n_cell_angle_alpha 90.01141319\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.63278249\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W34\n_cell_volume 1102.79003072\n_cell_formula_units_Z 34\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.294118 0.588236 0.272059 1\n W W2 1 0.882354 0.764707 0.330882 1\n W W3 1 0.000000 0.000000 0.742647 1\n W W4 1 0.588235 0.176471 0.301471 1\n W W5 1 0.176471 0.352941 0.360294 1\n W W6 1 0.764706 0.529412 0.419117 1\n W W7 1 0.941177 0.882353 0.536764 1\n W W8 1 0.470588 0.941176 0.389706 1\n W W9 1 0.058823 0.117647 0.448530 1\n W W10 1 0.647059 0.294117 0.507353 1\n W W11 1 0.235294 0.470588 0.566177 1\n W W12 1 0.823529 0.647059 0.625000 1\n W W13 1 0.352941 0.705883 0.477941 1\n W W14 1 0.529412 0.058824 0.595588 1\n W W15 1 0.117646 0.235293 0.654412 1\n W W16 1 0.705882 0.411764 0.713235 1\n W W17 1 0.411765 0.823529 0.683824 1\n W W18 1 0.323529 0.647059 0.375000 1\n W W19 1 0.911765 0.823529 0.433824 1\n W W20 1 0.029412 0.058824 0.345588 1\n W W21 1 0.617646 0.235293 0.404412 1\n W W22 1 0.205882 0.411764 0.463235 1\n W W23 1 0.794118 0.588236 0.522059 1\n W W24 1 0.970588 0.941176 0.639706 1\n W W25 1 0.500000 0.000000 0.492647 1\n W W26 1 0.088235 0.176471 0.551471 1\n W W27 1 0.676471 0.352941 0.610294 1\n W W28 1 0.264706 0.529412 0.669117 1\n W W29 1 0.852941 0.705883 0.727941 1\n W W30 1 0.382354 0.764707 0.580882 1\n W W31 1 0.558823 0.117647 0.698530 1\n W W32 1 0.147059 0.294117 0.257353 1\n W W33 1 0.735294 0.470588 0.316177 1\n W W34 1 0.441177 0.882353 0.286764 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.50987190\n_cell_length_b 9.56704805\n_cell_length_c 26.30038045\n_cell_angle_alpha 90.01141319\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.63278249\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W34\n_cell_volume 1102.79003072\n_cell_formula_units_Z 34\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.296330 0.592427 0.279098 1\n W W2 1 0.882688 0.765464 0.329750 1\n W W3 1 0.996822 0.993451 0.732349 1\n W W4 1 0.590180 0.180379 0.304259 1\n W W5 1 0.175739 0.351413 0.361145 1\n W W6 1 0.764175 0.528248 0.419078 1\n W W7 1 0.941775 0.883584 0.536116 1\n W W8 1 0.469643 0.939342 0.389171 1\n W W9 1 0.058060 0.116040 0.447909 1\n W W10 1 0.647002 0.293927 0.507599 1\n W W11 1 0.235700 0.471345 0.567091 1\n W W12 1 0.824992 0.649884 0.625142 1\n W W13 1 0.352636 0.705247 0.478494 1\n W W14 1 0.530320 0.060813 0.595921 1\n W W15 1 0.119737 0.239268 0.658826 1\n W W16 1 0.705000 0.409315 0.707491 1\n W W17 1 0.410711 0.821270 0.683977 1\n W W18 1 0.322077 0.644234 0.374855 1\n W W19 1 0.911396 0.822769 0.432909 1\n W W20 1 0.027276 0.054855 0.341178 1\n W W21 1 0.616720 0.233293 0.404074 1\n W W22 1 0.205332 0.410543 0.463886 1\n W W23 1 0.794445 0.588870 0.521505 1\n W W24 1 0.971309 0.942711 0.638855 1\n W W25 1 0.500080 0.000184 0.492407 1\n W W26 1 0.088983 0.178095 0.552093 1\n W W27 1 0.677419 0.354763 0.610831 1\n W W28 1 0.264393 0.528652 0.670255 1\n W W29 1 0.850732 0.701692 0.720896 1\n W W30 1 0.382879 0.765861 0.580917 1\n W W31 1 0.556803 0.113736 0.695739 1\n W W32 1 0.150172 0.300695 0.267654 1\n W W33 1 0.736360 0.472842 0.316022 1\n W W34 1 0.442116 0.884788 0.292508 1\n", "surface_energy": 3.5550216818660942, "surface_energy_EV_PER_ANG2": 0.22188701112105239, "tasks": { "OUC": 758, "slab": 2204 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75893227\n_cell_length_b 6.95441840\n_cell_length_c 25.66460993\n_cell_angle_alpha 94.00407232\n_cell_angle_beta 91.96299082\n_cell_angle_gamma 97.65130598\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W18\n_cell_volume 486.372969145\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.300000 0.283333 0.283333 1\n W W2 1 0.699986 0.549999 0.216666 1\n W W3 1 0.500014 0.916668 0.250001 1\n W W4 1 0.700000 0.383333 0.383333 1\n W W5 1 0.099986 0.649999 0.316666 1\n W W6 1 0.900014 0.016668 0.350001 1\n W W7 1 0.100000 0.483333 0.483333 1\n W W8 1 0.499986 0.749999 0.416666 1\n W W9 1 0.300014 0.116668 0.450001 1\n W W10 1 0.500000 0.583333 0.583333 1\n W W11 1 0.899986 0.849999 0.516666 1\n W W12 1 0.700014 0.216668 0.550001 1\n W W13 1 0.900000 0.683333 0.683333 1\n W W14 1 0.299986 0.949999 0.616666 1\n W W15 1 0.100014 0.316668 0.650001 1\n W W16 1 0.300000 0.783333 0.783333 1\n W W17 1 0.699986 0.049999 0.716666 1\n W W18 1 0.500014 0.416668 0.750001 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75893227\n_cell_length_b 6.95441840\n_cell_length_c 25.66460993\n_cell_angle_alpha 94.00407232\n_cell_angle_beta 91.96299082\n_cell_angle_gamma 97.65130598\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W18\n_cell_volume 486.372969145\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.288775 0.280789 0.281128 1\n W W2 1 0.733332 0.560588 0.223585 1\n W W3 1 0.521104 0.919083 0.253330 1\n W W4 1 0.686804 0.381851 0.382502 1\n W W5 1 0.094485 0.648518 0.316460 1\n W W6 1 0.888507 0.016005 0.349404 1\n W W7 1 0.101204 0.483104 0.483467 1\n W W8 1 0.500409 0.750084 0.417188 1\n W W9 1 0.299891 0.117613 0.450147 1\n W W10 1 0.499591 0.583248 0.582812 1\n W W11 1 0.898797 0.850229 0.516532 1\n W W12 1 0.700111 0.215720 0.549853 1\n W W13 1 0.905516 0.684817 0.683540 1\n W W14 1 0.313197 0.951482 0.617498 1\n W W15 1 0.111492 0.317328 0.650596 1\n W W16 1 0.266666 0.772746 0.776416 1\n W W17 1 0.711225 0.052543 0.718872 1\n W W18 1 0.478895 0.414251 0.746670 1\n", "surface_energy": 3.4612718357137156, "surface_energy_EV_PER_ANG2": 0.21603560569589883, "tasks": { "OUC": 2379, "slab": 2592 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51268916\n_cell_length_b 7.13321269\n_cell_length_c 38.23994501\n_cell_angle_alpha 89.96967624\n_cell_angle_beta 89.99124044\n_cell_angle_gamma 71.53134484\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W36\n_cell_volume 1167.5454611\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.777771 0.444439 0.027777 1\n W W2 1 0.555553 0.888893 0.055556 1\n W W3 1 0.000000 0.000000 0.250000 1\n W W4 1 0.333334 0.333334 0.083333 1\n W W5 1 0.111123 0.777772 0.111110 1\n W W6 1 0.888877 0.222228 0.138890 1\n W W7 1 0.666666 0.666666 0.166667 1\n W W8 1 0.444447 0.111107 0.194444 1\n W W9 1 0.222229 0.555561 0.222223 1\n W W10 1 0.722229 0.555561 0.097223 1\n W W11 1 0.500000 0.000000 0.125000 1\n W W12 1 0.944447 0.111107 0.069444 1\n W W13 1 0.277771 0.444439 0.152777 1\n W W14 1 0.055553 0.888893 0.180556 1\n W W15 1 0.833334 0.333334 0.208333 1\n W W16 1 0.611123 0.777772 0.236110 1\n W W17 1 0.388877 0.222228 0.013890 1\n W W18 1 0.166666 0.666666 0.041667 1\n W W19 1 0.777771 0.444439 0.277777 1\n W W20 1 0.555553 0.888893 0.305556 1\n W W21 1 0.000000 0.000000 0.500000 1\n W W22 1 0.333334 0.333334 0.333333 1\n W W23 1 0.111123 0.777772 0.361110 1\n W W24 1 0.888877 0.222228 0.388890 1\n W W25 1 0.666666 0.666666 0.416667 1\n W W26 1 0.444447 0.111107 0.444444 1\n W W27 1 0.222229 0.555561 0.472223 1\n W W28 1 0.722229 0.555561 0.347223 1\n W W29 1 0.500000 0.000000 0.375000 1\n W W30 1 0.944447 0.111107 0.319444 1\n W W31 1 0.277771 0.444439 0.402777 1\n W W32 1 0.055553 0.888893 0.430556 1\n W W33 1 0.833334 0.333334 0.458333 1\n W W34 1 0.611123 0.777772 0.486110 1\n W W35 1 0.388877 0.222228 0.263890 1\n W W36 1 0.166666 0.666666 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51268916\n_cell_length_b 7.13321269\n_cell_length_c 38.23994501\n_cell_angle_alpha 89.96967624\n_cell_angle_beta 89.99124044\n_cell_angle_gamma 71.53134484\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W36\n_cell_volume 1167.5454611\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.775174 0.449841 0.031386 1\n W W2 1 0.555223 0.889864 0.055838 1\n W W3 1 0.000106 0.999853 0.250022 1\n W W4 1 0.333472 0.333096 0.083403 1\n W W5 1 0.111498 0.776931 0.110781 1\n W W6 1 0.889075 0.221902 0.138680 1\n W W7 1 0.666440 0.667220 0.167034 1\n W W8 1 0.444573 0.110933 0.194535 1\n W W9 1 0.222671 0.554611 0.222218 1\n W W10 1 0.722956 0.553928 0.096931 1\n W W11 1 0.501000 0.998052 0.124429 1\n W W12 1 0.946801 0.106755 0.066718 1\n W W13 1 0.277614 0.444713 0.153147 1\n W W14 1 0.055030 0.890050 0.180368 1\n W W15 1 0.833791 0.332423 0.208278 1\n W W16 1 0.611196 0.777614 0.235937 1\n W W17 1 0.380791 0.238206 0.019868 1\n W W18 1 0.164016 0.672440 0.043899 1\n W W19 1 0.777728 0.444568 0.277952 1\n W W20 1 0.555108 0.889772 0.305610 1\n W W21 1 0.008066 0.984041 0.494022 1\n W W22 1 0.333876 0.332162 0.333513 1\n W W23 1 0.111280 0.777480 0.360739 1\n W W24 1 0.887865 0.224185 0.389461 1\n W W25 1 0.665926 0.668306 0.416955 1\n W W26 1 0.442067 0.115507 0.447174 1\n W W27 1 0.224870 0.549806 0.469991 1\n W W28 1 0.722450 0.554987 0.346857 1\n W W29 1 0.499811 0.000316 0.375211 1\n W W30 1 0.944323 0.111255 0.319356 1\n W W31 1 0.277397 0.445274 0.403110 1\n W W32 1 0.055403 0.889147 0.430483 1\n W W33 1 0.833653 0.332396 0.458056 1\n W W34 1 0.613702 0.772428 0.482503 1\n W W35 1 0.388817 0.222347 0.263869 1\n W W36 1 0.166230 0.667591 0.291668 1\n", "surface_energy": 3.5740945200448353, "surface_energy_EV_PER_ANG2": 0.22307744410171845, "tasks": { "OUC": 479, "slab": 563 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51049345\n_cell_length_b 10.08421287\n_cell_length_c 27.80135853\n_cell_angle_alpha 89.99287072\n_cell_angle_beta 89.99372246\n_cell_angle_gamma 77.07880085\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W38\n_cell_volume 1232.51857347\n_cell_formula_units_Z 38\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.842105 0.315791 0.269737 1\n W W2 1 0.684208 0.631579 0.296052 1\n W W3 1 0.526317 0.947369 0.322368 1\n W W4 1 0.000000 0.000000 0.743421 1\n W W5 1 0.368420 0.263158 0.348684 1\n W W6 1 0.210526 0.578947 0.375000 1\n W W7 1 0.052632 0.894739 0.401316 1\n W W8 1 0.894734 0.210529 0.427631 1\n W W9 1 0.736840 0.526315 0.453947 1\n W W10 1 0.578947 0.842106 0.480263 1\n W W11 1 0.421053 0.157894 0.506579 1\n W W12 1 0.263160 0.473685 0.532895 1\n W W13 1 0.105266 0.789471 0.559211 1\n W W14 1 0.947368 0.105261 0.585526 1\n W W15 1 0.789474 0.421053 0.611842 1\n W W16 1 0.631580 0.736842 0.638159 1\n W W17 1 0.473683 0.052631 0.664474 1\n W W18 1 0.315792 0.368421 0.690790 1\n W W19 1 0.157895 0.684209 0.717105 1\n W W20 1 0.789474 0.421053 0.361842 1\n W W21 1 0.631580 0.736842 0.388159 1\n W W22 1 0.473683 0.052631 0.414474 1\n W W23 1 0.947368 0.105261 0.335526 1\n W W24 1 0.315792 0.368421 0.440790 1\n W W25 1 0.157895 0.684209 0.467105 1\n W W26 1 0.000000 0.000000 0.493421 1\n W W27 1 0.842105 0.315791 0.519737 1\n W W28 1 0.684208 0.631579 0.546052 1\n W W29 1 0.526317 0.947369 0.572368 1\n W W30 1 0.368420 0.263158 0.598684 1\n W W31 1 0.210526 0.578947 0.625000 1\n W W32 1 0.052632 0.894739 0.651316 1\n W W33 1 0.894734 0.210529 0.677631 1\n W W34 1 0.736840 0.526315 0.703947 1\n W W35 1 0.578947 0.842106 0.730263 1\n W W36 1 0.421053 0.157894 0.256579 1\n W W37 1 0.263160 0.473685 0.282895 1\n W W38 1 0.105266 0.789471 0.309211 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51049345\n_cell_length_b 10.08421287\n_cell_length_c 27.80135853\n_cell_angle_alpha 89.99287072\n_cell_angle_beta 89.99372246\n_cell_angle_gamma 77.07880085\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W38\n_cell_volume 1232.51857347\n_cell_formula_units_Z 38\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.839007 0.321814 0.275082 1\n W W2 1 0.683605 0.632505 0.299169 1\n W W3 1 0.526221 0.947457 0.322115 1\n W W4 1 0.007657 0.984786 0.735315 1\n W W5 1 0.367930 0.263917 0.349170 1\n W W6 1 0.209817 0.580092 0.375351 1\n W W7 1 0.052651 0.894572 0.400449 1\n W W8 1 0.895035 0.209782 0.427492 1\n W W9 1 0.736560 0.526869 0.454753 1\n W W10 1 0.578311 0.843402 0.480205 1\n W W11 1 0.421215 0.157576 0.506893 1\n W W12 1 0.264057 0.471840 0.532783 1\n W W13 1 0.105616 0.788879 0.558435 1\n W W14 1 0.946629 0.106825 0.586260 1\n W W15 1 0.789240 0.421570 0.611936 1\n W W16 1 0.631543 0.737087 0.638052 1\n W W17 1 0.472183 0.055752 0.667356 1\n W W18 1 0.315712 0.368818 0.688405 1\n W W19 1 0.160550 0.679281 0.713044 1\n W W20 1 0.789475 0.420813 0.361948 1\n W W21 1 0.631753 0.736337 0.388068 1\n W W22 1 0.474455 0.051073 0.413734 1\n W W23 1 0.948904 0.102132 0.332640 1\n W W24 1 0.315453 0.369009 0.441563 1\n W W25 1 0.156958 0.686040 0.467220 1\n W W26 1 0.999834 0.000311 0.493105 1\n W W27 1 0.842743 0.314490 0.519797 1\n W W28 1 0.684449 0.631020 0.545250 1\n W W29 1 0.526050 0.948105 0.572505 1\n W W30 1 0.368406 0.263321 0.599552 1\n W W31 1 0.211193 0.577793 0.624651 1\n W W32 1 0.053128 0.893988 0.650826 1\n W W33 1 0.894856 0.210437 0.677884 1\n W W34 1 0.737427 0.525383 0.700838 1\n W W35 1 0.582067 0.836087 0.724917 1\n W W36 1 0.413468 0.173125 0.264682 1\n W W37 1 0.260476 0.478639 0.286953 1\n W W38 1 0.105365 0.789074 0.311601 1\n", "surface_energy": 3.479667521776051, "surface_energy_EV_PER_ANG2": 0.21718377416381945, "tasks": { "OUC": 729, "slab": 2354 } }, { "area_fraction": 0.0009078963841008932, "initial_structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51063840\n_cell_length_b 7.81112358\n_cell_length_c 21.15589450\n_cell_angle_alpha 89.99221241\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.78204160\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W22\n_cell_volume 713.642799814\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.000000 0.000000 0.738636 1\n W W2 1 0.636364 0.272727 0.284091 1\n W W3 1 0.272728 0.545455 0.329546 1\n W W4 1 0.909091 0.818182 0.375000 1\n W W5 1 0.545455 0.090911 0.420454 1\n W W6 1 0.181818 0.363637 0.465909 1\n W W7 1 0.818182 0.636363 0.511363 1\n W W8 1 0.454545 0.909089 0.556818 1\n W W9 1 0.090909 0.181818 0.602273 1\n W W10 1 0.727272 0.454545 0.647727 1\n W W11 1 0.363636 0.727273 0.693182 1\n W W12 1 0.090909 0.181818 0.352273 1\n W W13 1 0.727272 0.454545 0.397727 1\n W W14 1 0.363636 0.727273 0.443182 1\n W W15 1 0.000000 0.000000 0.488636 1\n W W16 1 0.636364 0.272727 0.534091 1\n W W17 1 0.272728 0.545455 0.579546 1\n W W18 1 0.909091 0.818182 0.625000 1\n W W19 1 0.545455 0.090911 0.670454 1\n W W20 1 0.181818 0.363637 0.715909 1\n W W21 1 0.818182 0.636363 0.261363 1\n W W22 1 0.454545 0.909089 0.306818 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51063840\n_cell_length_b 7.81112358\n_cell_length_c 21.15589450\n_cell_angle_alpha 89.99221241\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.78204160\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W22\n_cell_volume 713.642799814\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.997087 0.994495 0.728729 1\n W W2 1 0.641717 0.283483 0.291801 1\n W W3 1 0.275723 0.551259 0.328771 1\n W W4 1 0.908877 0.817628 0.374016 1\n W W5 1 0.543207 0.086332 0.420408 1\n W W6 1 0.180622 0.361204 0.465077 1\n W W7 1 0.818437 0.636834 0.511302 1\n W W8 1 0.456235 0.912593 0.556705 1\n W W9 1 0.093560 0.186922 0.601546 1\n W W10 1 0.726339 0.452529 0.650161 1\n W W11 1 0.358122 0.716195 0.689031 1\n W W12 1 0.091842 0.183821 0.349839 1\n W W13 1 0.724615 0.449431 0.398443 1\n W W14 1 0.361930 0.723743 0.443301 1\n W W15 1 0.999717 0.999530 0.488706 1\n W W16 1 0.637572 0.275162 0.534919 1\n W W17 1 0.275001 0.550043 0.579595 1\n W W18 1 0.909316 0.818725 0.625993 1\n W W19 1 0.542504 0.085121 0.671226 1\n W W20 1 0.176464 0.352867 0.708194 1\n W W21 1 0.821122 0.641939 0.271270 1\n W W22 1 0.459988 0.920145 0.310967 1\n", "surface_energy": 3.6418330054047425, "surface_energy_EV_PER_ANG2": 0.22730534800763424, "tasks": { "OUC": 742, "slab": 2193 } }, { "area_fraction": 0.03835717958593732, "initial_structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51038101\n_cell_length_b 4.51038101\n_cell_length_c 22.09268737\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W12\n_cell_volume 389.229402248\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.666667 0.666667 0.083333 1\n W W2 1 0.000000 0.000000 0.000000 1\n W W3 1 0.333333 0.333333 0.166667 1\n W W4 1 0.666667 0.666667 0.208333 1\n W W5 1 0.000000 0.000000 0.125000 1\n W W6 1 0.333333 0.333333 0.041667 1\n W W7 1 0.666667 0.666667 0.333333 1\n W W8 1 0.000000 0.000000 0.250000 1\n W W9 1 0.333333 0.333333 0.416667 1\n W W10 1 0.666667 0.666667 0.458333 1\n W W11 1 0.000000 0.000000 0.375000 1\n W W12 1 0.333333 0.333333 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51038101\n_cell_length_b 4.51038101\n_cell_length_c 22.09268737\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W12\n_cell_volume 389.229402248\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.666667 0.666667 0.077000 1\n W W2 1 0.000000 0.000000 0.012140 1\n W W3 1 0.333333 0.333333 0.165064 1\n W W4 1 0.666667 0.666667 0.207635 1\n W W5 1 0.000000 0.000000 0.125664 1\n W W6 1 0.333333 0.333333 0.045244 1\n W W7 1 0.666667 0.666667 0.332669 1\n W W8 1 0.000000 0.000000 0.250698 1\n W W9 1 0.333333 0.333333 0.413090 1\n W W10 1 0.666667 0.666667 0.446193 1\n W W11 1 0.000000 0.000000 0.381333 1\n W W12 1 0.333333 0.333333 0.293270 1\n", "surface_energy": 3.4655281606102766, "surface_energy_EV_PER_ANG2": 0.21630126461282626, "tasks": { "OUC": 475, "slab": 545 } } ], "weighted_surface_energy": 3.3441108487270936, "weighted_surface_energy_EV_PER_ANG2": 0.2087229917236521 }, { "e_above_hull": 0, "material_id": "mp-568286", "polymorph": 0, "pretty_formula": "C", "shape_factor": 69.62914997665692, "spacegroup": { "number": 67, "symbol": "Cmme" }, "surface_anisotropy": 20.144853604141314, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46446346\n_cell_length_b 7.27688900\n_cell_length_c 21.34277225\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 89.99952428\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C20\n_cell_volume 382.753317226\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.249942 0.248969 0.983329 1\n C C2 1 0.499942 0.751031 0.933329 1\n C C3 1 0.000058 0.751031 0.966671 1\n C C4 1 0.250058 0.248969 0.916671 1\n C C5 1 0.749942 0.248969 0.883329 1\n C C6 1 0.999942 0.751031 0.833329 1\n C C7 1 0.500058 0.751031 0.866671 1\n C C8 1 0.750058 0.248969 0.816671 1\n C C9 1 0.249942 0.248969 0.783329 1\n C C10 1 0.499942 0.751031 0.733329 1\n C C11 1 0.000058 0.751031 0.766671 1\n C C12 1 0.250058 0.248969 0.716671 1\n C C13 1 0.749942 0.248969 0.683329 1\n C C14 1 0.999942 0.751031 0.633329 1\n C C15 1 0.500058 0.751031 0.666671 1\n C C16 1 0.750058 0.248969 0.616671 1\n C C17 1 0.249942 0.248969 0.583329 1\n C C18 1 0.499942 0.751031 0.533329 1\n C C19 1 0.000058 0.751031 0.566671 1\n C C20 1 0.250058 0.248969 0.516671 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46446346\n_cell_length_b 7.27688900\n_cell_length_c 21.34277225\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 89.99952428\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C20\n_cell_volume 382.753317226\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.248571 0.248877 0.981670 1\n C C2 1 0.501059 0.751019 0.935593 1\n C C3 1 0.000799 0.751171 0.964483 1\n C C4 1 0.248907 0.249027 0.917153 1\n C C5 1 0.748960 0.249079 0.882655 1\n C C6 1 0.000595 0.750868 0.833816 1\n C C7 1 0.500534 0.750862 0.866630 1\n C C8 1 0.749540 0.249089 0.816878 1\n C C9 1 0.249662 0.249082 0.782981 1\n C C10 1 0.499981 0.750924 0.733413 1\n C C11 1 0.000019 0.750924 0.766587 1\n C C12 1 0.250338 0.249082 0.717019 1\n C C13 1 0.750460 0.249089 0.683122 1\n C C14 1 0.999466 0.750862 0.633370 1\n C C15 1 0.499405 0.750868 0.666184 1\n C C16 1 0.751040 0.249079 0.617345 1\n C C17 1 0.251093 0.249027 0.582847 1\n C C18 1 0.499201 0.751171 0.535517 1\n C C19 1 0.998941 0.751019 0.564407 1\n C C20 1 0.251429 0.248877 0.518330 1\n", "surface_energy": 7.0861961068829595, "surface_energy_EV_PER_ANG2": 0.44228559347310387, "tasks": { "OUC": 1911, "slab": 2175 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.73595433\n_cell_length_b 5.73595433\n_cell_length_c 23.76907552\n_cell_angle_alpha 86.18027173\n_cell_angle_beta 86.18027173\n_cell_angle_gamma 78.50015815\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C40\n_cell_volume 763.490540411\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.687503 0.187503 0.270834 1\n C C2 1 0.137503 0.637503 0.320834 1\n C C3 1 0.987497 0.487497 0.304166 1\n C C4 1 0.537497 0.037497 0.254166 1\n C C5 1 0.862503 0.362503 0.345834 1\n C C6 1 0.412503 0.912503 0.295834 1\n C C7 1 0.262497 0.762497 0.279166 1\n C C8 1 0.712497 0.212497 0.329166 1\n C C9 1 0.587503 0.087503 0.370834 1\n C C10 1 0.037503 0.537503 0.420834 1\n C C11 1 0.887497 0.387497 0.404166 1\n C C12 1 0.437497 0.937497 0.354166 1\n C C13 1 0.762503 0.262503 0.445834 1\n C C14 1 0.312503 0.812503 0.395834 1\n C C15 1 0.162497 0.662497 0.379166 1\n C C16 1 0.612497 0.112497 0.429166 1\n C C17 1 0.487503 0.987503 0.470834 1\n C C18 1 0.937503 0.437503 0.520834 1\n C C19 1 0.787497 0.287497 0.504166 1\n C C20 1 0.337497 0.837497 0.454166 1\n C C21 1 0.662503 0.162503 0.545834 1\n C C22 1 0.212503 0.712503 0.495834 1\n C C23 1 0.062497 0.562497 0.479166 1\n C C24 1 0.512497 0.012497 0.529166 1\n C C25 1 0.387503 0.887503 0.570834 1\n C C26 1 0.837503 0.337503 0.620834 1\n C C27 1 0.687497 0.187497 0.604166 1\n C C28 1 0.237497 0.737497 0.554166 1\n C C29 1 0.562503 0.062503 0.645834 1\n C C30 1 0.112503 0.612503 0.595834 1\n C C31 1 0.962497 0.462497 0.579166 1\n C C32 1 0.412497 0.912497 0.629166 1\n C C33 1 0.287503 0.787503 0.670834 1\n C C34 1 0.737503 0.237503 0.720834 1\n C C35 1 0.587497 0.087497 0.704166 1\n C C36 1 0.137497 0.637497 0.654166 1\n C C37 1 0.462503 0.962503 0.745834 1\n C C38 1 0.012503 0.512503 0.695834 1\n C C39 1 0.862497 0.362497 0.679166 1\n C C40 1 0.312497 0.812497 0.729166 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.73595433\n_cell_length_b 5.73595433\n_cell_length_c 23.76907552\n_cell_angle_alpha 86.18027173\n_cell_angle_beta 86.18027173\n_cell_angle_gamma 78.50015815\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C40\n_cell_volume 763.490540411\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.672841 0.172841 0.273462 1\n C C2 1 0.135399 0.635399 0.319732 1\n C C3 1 0.986834 0.486834 0.307323 1\n C C4 1 0.542943 0.042943 0.258143 1\n C C5 1 0.862620 0.362620 0.345791 1\n C C6 1 0.407063 0.907063 0.292741 1\n C C7 1 0.259804 0.759804 0.280608 1\n C C8 1 0.714354 0.214354 0.328919 1\n C C9 1 0.586144 0.086144 0.369926 1\n C C10 1 0.037354 0.537354 0.420862 1\n C C11 1 0.887217 0.387217 0.404753 1\n C C12 1 0.436331 0.936331 0.353102 1\n C C13 1 0.761659 0.261659 0.445776 1\n C C14 1 0.312156 0.812156 0.395102 1\n C C15 1 0.161979 0.661979 0.379363 1\n C C16 1 0.611583 0.111583 0.428866 1\n C C17 1 0.487356 0.987356 0.470608 1\n C C18 1 0.937350 0.437350 0.520665 1\n C C19 1 0.786954 0.286954 0.504364 1\n C C20 1 0.337513 0.837513 0.453905 1\n C C21 1 0.662487 0.162487 0.546095 1\n C C22 1 0.213046 0.713046 0.495636 1\n C C23 1 0.062650 0.562650 0.479335 1\n C C24 1 0.512644 0.012644 0.529392 1\n C C25 1 0.388417 0.888417 0.571134 1\n C C26 1 0.838021 0.338021 0.620637 1\n C C27 1 0.687844 0.187844 0.604898 1\n C C28 1 0.238341 0.738341 0.554224 1\n C C29 1 0.563669 0.063669 0.646898 1\n C C30 1 0.112783 0.612783 0.595247 1\n C C31 1 0.962646 0.462646 0.579138 1\n C C32 1 0.413856 0.913856 0.630074 1\n C C33 1 0.285646 0.785646 0.671081 1\n C C34 1 0.740196 0.240196 0.719392 1\n C C35 1 0.592937 0.092937 0.707259 1\n C C36 1 0.137380 0.637380 0.654209 1\n C C37 1 0.457057 0.957057 0.741857 1\n C C38 1 0.013166 0.513166 0.692677 1\n C C39 1 0.864601 0.364601 0.680268 1\n C C40 1 0.327159 0.827159 0.726538 1\n", "surface_energy": 5.003978746563231, "surface_energy_EV_PER_ANG2": 0.31232380197618365, "tasks": { "OUC": 1915, "slab": 2196 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84499174\n_cell_length_b 6.51978891\n_cell_length_c 25.33987226\n_cell_angle_alpha 94.20842380\n_cell_angle_beta 93.10687224\n_cell_angle_gamma 104.01693923\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C32\n_cell_volume 612.954344075\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.302073 0.979145 0.401036 1\n C C2 1 0.177073 0.229145 0.338536 1\n C C3 1 0.427073 0.729145 0.463536 1\n C C4 1 0.052073 0.479145 0.276036 1\n C C5 1 0.010427 0.895855 0.255214 1\n C C6 1 0.385427 0.145855 0.442714 1\n C C7 1 0.135427 0.645855 0.317714 1\n C C8 1 0.260427 0.395855 0.380214 1\n C C9 1 0.239573 0.604145 0.369786 1\n C C10 1 0.114573 0.854145 0.307286 1\n C C11 1 0.364573 0.354145 0.432286 1\n C C12 1 0.489573 0.104145 0.494786 1\n C C13 1 0.322927 0.770855 0.411464 1\n C C14 1 0.197927 0.020855 0.348964 1\n C C15 1 0.447927 0.520855 0.473964 1\n C C16 1 0.072927 0.270855 0.286464 1\n C C17 1 0.802073 0.979145 0.651036 1\n C C18 1 0.677073 0.229145 0.588536 1\n C C19 1 0.927073 0.729145 0.713536 1\n C C20 1 0.552073 0.479145 0.526036 1\n C C21 1 0.510427 0.895855 0.505214 1\n C C22 1 0.885427 0.145855 0.692714 1\n C C23 1 0.635427 0.645855 0.567714 1\n C C24 1 0.760427 0.395855 0.630214 1\n C C25 1 0.739573 0.604145 0.619786 1\n C C26 1 0.614573 0.854145 0.557286 1\n C C27 1 0.864573 0.354145 0.682286 1\n C C28 1 0.989573 0.104145 0.744786 1\n C C29 1 0.822927 0.770855 0.661464 1\n C C30 1 0.697927 0.020855 0.598964 1\n C C31 1 0.947927 0.520855 0.723964 1\n C C32 1 0.572927 0.270855 0.536464 1\n", "is_reconstructed": false, "miller_index": [ 1, 2, 1 ], "structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84499174\n_cell_length_b 6.51978891\n_cell_length_c 25.33987226\n_cell_angle_alpha 94.20842380\n_cell_angle_beta 93.10687224\n_cell_angle_gamma 104.01693923\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C32\n_cell_volume 612.954344075\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.305059 0.978171 0.402155 1\n C C2 1 0.183890 0.226781 0.340782 1\n C C3 1 0.426032 0.727692 0.462907 1\n C C4 1 0.063846 0.447344 0.278869 1\n C C5 1 0.039308 0.014186 0.265393 1\n C C6 1 0.386872 0.147896 0.443355 1\n C C7 1 0.127330 0.642313 0.311823 1\n C C8 1 0.260060 0.398980 0.379470 1\n C C9 1 0.235722 0.606996 0.367184 1\n C C10 1 0.112681 0.873785 0.303848 1\n C C11 1 0.364704 0.355549 0.432173 1\n C C12 1 0.490558 0.105596 0.495332 1\n C C13 1 0.321547 0.768173 0.410541 1\n C C14 1 0.204816 0.019603 0.351458 1\n C C15 1 0.447941 0.520682 0.473962 1\n C C16 1 0.075904 0.239314 0.284848 1\n C C17 1 0.795184 0.980397 0.648542 1\n C C18 1 0.678453 0.231827 0.589459 1\n C C19 1 0.924096 0.760686 0.715152 1\n C C20 1 0.552059 0.479318 0.526038 1\n C C21 1 0.509442 0.894404 0.504668 1\n C C22 1 0.887319 0.126215 0.696152 1\n C C23 1 0.635296 0.644451 0.567827 1\n C C24 1 0.764278 0.393004 0.632816 1\n C C25 1 0.739940 0.601020 0.620530 1\n C C26 1 0.613128 0.852104 0.556645 1\n C C27 1 0.872670 0.357687 0.688177 1\n C C28 1 0.960692 0.985814 0.734607 1\n C C29 1 0.816110 0.773219 0.659218 1\n C C30 1 0.694941 0.021829 0.597845 1\n C C31 1 0.936154 0.552656 0.721131 1\n C C32 1 0.573968 0.272308 0.537093 1\n", "surface_energy": 5.47903920315259, "surface_energy_EV_PER_ANG2": 0.3419747448528763, "tasks": { "OUC": 1936, "slab": 2260 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21096788\n_cell_length_b 4.21096788\n_cell_length_c 24.64581100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.10314554\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C20\n_cell_volume 381.849243354\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.166673 0.666673 0.925000 1\n C C2 1 0.666673 0.166673 0.975000 1\n C C3 1 0.333327 0.833327 0.975000 1\n C C4 1 0.833327 0.333327 0.925000 1\n C C5 1 0.166673 0.666673 0.825000 1\n C C6 1 0.666673 0.166673 0.875000 1\n C C7 1 0.333327 0.833327 0.875000 1\n C C8 1 0.833327 0.333327 0.825000 1\n C C9 1 0.166673 0.666673 0.725000 1\n C C10 1 0.666673 0.166673 0.775000 1\n C C11 1 0.333327 0.833327 0.775000 1\n C C12 1 0.833327 0.333327 0.725000 1\n C C13 1 0.166673 0.666673 0.625000 1\n C C14 1 0.666673 0.166673 0.675000 1\n C C15 1 0.333327 0.833327 0.675000 1\n C C16 1 0.833327 0.333327 0.625000 1\n C C17 1 0.166673 0.666673 0.525000 1\n C C18 1 0.666673 0.166673 0.575000 1\n C C19 1 0.333327 0.833327 0.575000 1\n C C20 1 0.833327 0.333327 0.525000 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21096788\n_cell_length_b 4.21096788\n_cell_length_c 24.64581100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.10314554\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C20\n_cell_volume 381.849243354\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.163160 0.663160 0.925402 1\n C C2 1 0.645018 0.145018 0.971169 1\n C C3 1 0.354982 0.854982 0.971169 1\n C C4 1 0.836840 0.336840 0.925402 1\n C C5 1 0.166074 0.666074 0.825102 1\n C C6 1 0.666323 0.166323 0.875237 1\n C C7 1 0.333677 0.833677 0.875237 1\n C C8 1 0.833926 0.333926 0.825102 1\n C C9 1 0.166831 0.666831 0.725040 1\n C C10 1 0.666831 0.166831 0.774960 1\n C C11 1 0.333169 0.833169 0.774960 1\n C C12 1 0.833169 0.333169 0.725040 1\n C C13 1 0.166323 0.666323 0.624763 1\n C C14 1 0.666074 0.166074 0.674898 1\n C C15 1 0.333926 0.833926 0.674898 1\n C C16 1 0.833677 0.333677 0.624763 1\n C C17 1 0.145018 0.645018 0.528831 1\n C C18 1 0.663160 0.163160 0.574598 1\n C C19 1 0.336840 0.836840 0.574598 1\n C C20 1 0.854982 0.354982 0.528831 1\n", "surface_energy": 4.478160604235639, "surface_energy_EV_PER_ANG2": 0.2795048133918299, "tasks": { "OUC": 1914, "slab": 2006 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22559420\n_cell_length_b 7.76919461\n_cell_length_c 23.37675116\n_cell_angle_alpha 89.87266388\n_cell_angle_beta 89.79204607\n_cell_angle_gamma 90.62572421\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C40\n_cell_volume 767.393419687\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.057159 0.376844 0.970179 1\n C C2 1 0.570131 0.836070 0.921469 1\n C C3 1 0.802447 0.661557 0.992638 1\n C C4 1 0.311390 0.106185 0.943248 1\n C C5 1 0.662832 0.792942 0.976985 1\n C C6 1 0.147961 0.254072 0.930876 1\n C C7 1 0.902756 0.525557 0.957939 1\n C C8 1 0.404526 0.984240 0.904600 1\n C C9 1 0.069088 0.282763 0.871010 1\n C C10 1 0.580008 0.735248 0.821275 1\n C C11 1 0.820932 0.557000 0.897335 1\n C C12 1 0.325748 0.010055 0.845495 1\n C C13 1 0.659112 0.708295 0.880392 1\n C C14 1 0.158476 0.159835 0.829387 1\n C C15 1 0.905559 0.433562 0.855197 1\n C C16 1 0.414939 0.885909 0.804332 1\n C C17 1 0.080225 0.186821 0.770761 1\n C C18 1 0.585601 0.638439 0.720531 1\n C C19 1 0.827734 0.460773 0.796225 1\n C C20 1 0.336027 0.912743 0.745588 1\n C C21 1 0.664399 0.611561 0.779469 1\n C C22 1 0.169775 0.063179 0.729239 1\n C C23 1 0.913973 0.337257 0.754412 1\n C C24 1 0.422266 0.789227 0.703775 1\n C C25 1 0.091524 0.090165 0.670613 1\n C C26 1 0.590888 0.541705 0.619608 1\n C C27 1 0.835061 0.364091 0.695668 1\n C C28 1 0.344441 0.816438 0.644803 1\n C C29 1 0.669992 0.514752 0.678725 1\n C C30 1 0.180912 0.967237 0.628990 1\n C C31 1 0.924252 0.239945 0.654505 1\n C C32 1 0.429068 0.693000 0.602665 1\n C C33 1 0.102039 0.995928 0.569124 1\n C C34 1 0.587168 0.457058 0.523015 1\n C C35 1 0.845474 0.265760 0.595400 1\n C C36 1 0.347244 0.724443 0.542061 1\n C C37 1 0.679869 0.413930 0.578531 1\n C C38 1 0.192841 0.873156 0.529821 1\n C C39 1 0.938610 0.143815 0.556752 1\n C C40 1 0.447553 0.588443 0.507362 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22559420\n_cell_length_b 7.76919461\n_cell_length_c 23.37675116\n_cell_angle_alpha 89.87266388\n_cell_angle_beta 89.79204607\n_cell_angle_gamma 90.62572421\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C40\n_cell_volume 767.393419687\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.060870 0.377483 0.970118 1\n C C2 1 0.566169 0.834485 0.921588 1\n C C3 1 0.800939 0.660725 0.992660 1\n C C4 1 0.311593 0.105781 0.943294 1\n C C5 1 0.658710 0.791370 0.977136 1\n C C6 1 0.150545 0.254338 0.930889 1\n C C7 1 0.903911 0.525463 0.957953 1\n C C8 1 0.402003 0.983056 0.904678 1\n C C9 1 0.070810 0.282898 0.871047 1\n C C10 1 0.577928 0.734446 0.821357 1\n C C11 1 0.820780 0.556672 0.897382 1\n C C12 1 0.323854 0.009258 0.845534 1\n C C13 1 0.656631 0.707264 0.880479 1\n C C14 1 0.158593 0.159724 0.829399 1\n C C15 1 0.906762 0.433651 0.855252 1\n C C16 1 0.412548 0.885030 0.804380 1\n C C17 1 0.080774 0.186953 0.770739 1\n C C18 1 0.585847 0.638566 0.720509 1\n C C19 1 0.828781 0.460993 0.796254 1\n C C20 1 0.334390 0.912169 0.745612 1\n C C21 1 0.664153 0.611434 0.779491 1\n C C22 1 0.169226 0.063047 0.729261 1\n C C23 1 0.915610 0.337830 0.754388 1\n C C24 1 0.421219 0.789007 0.703746 1\n C C25 1 0.091407 0.090276 0.670601 1\n C C26 1 0.593369 0.542736 0.619521 1\n C C27 1 0.837452 0.364970 0.695620 1\n C C28 1 0.343238 0.816349 0.644748 1\n C C29 1 0.672072 0.515554 0.678643 1\n C C30 1 0.179190 0.967102 0.628953 1\n C C31 1 0.926146 0.240742 0.654466 1\n C C32 1 0.429220 0.693328 0.602618 1\n C C33 1 0.099455 0.995662 0.569111 1\n C C34 1 0.591290 0.458630 0.522864 1\n C C35 1 0.847997 0.266944 0.595322 1\n C C36 1 0.346089 0.724537 0.542047 1\n C C37 1 0.683831 0.415515 0.578412 1\n C C38 1 0.189130 0.872517 0.529882 1\n C C39 1 0.938407 0.144219 0.556706 1\n C C40 1 0.449061 0.589275 0.507340 1\n", "surface_energy": 4.916536650706171, "surface_energy_EV_PER_ANG2": 0.3068660953762906, "tasks": { "OUC": 1929, "slab": 2017 } }, { "area_fraction": 0.9901218101165911, "initial_structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46421070\n_cell_length_b 2.46421070\n_cell_length_c 29.10117400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.98734615\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C8\n_cell_volume 153.056642614\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.416669 0.583331 0.687546 1\n C C2 1 0.916669 0.083331 0.562454 1\n C C3 1 0.583331 0.416669 0.562454 1\n C C4 1 0.083331 0.916669 0.687546 1\n C C5 1 0.416669 0.583331 0.437546 1\n C C6 1 0.916669 0.083331 0.312454 1\n C C7 1 0.583331 0.416669 0.312454 1\n C C8 1 0.083331 0.916669 0.437546 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46421070\n_cell_length_b 2.46421070\n_cell_length_c 29.10117400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.98734615\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C8\n_cell_volume 153.056642614\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.416678 0.583322 0.722832 1\n C C2 1 0.916681 0.083319 0.572583 1\n C C3 1 0.583319 0.416681 0.572583 1\n C C4 1 0.083322 0.916678 0.722832 1\n C C5 1 0.416681 0.583319 0.427417 1\n C C6 1 0.916678 0.083322 0.277168 1\n C C7 1 0.583322 0.416678 0.277168 1\n C C8 1 0.083319 0.916681 0.427417 1\n", "surface_energy": -0.019800563689331415, "surface_energy_EV_PER_ANG2": -0.0012358540365446, "tasks": { "OUC": 2094, "slab": 2190 } }, { "area_fraction": 0.0002577188590527978, "initial_structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83896780\n_cell_length_b 4.26726700\n_cell_length_c 23.34631366\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.57911815\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C20\n_cell_volume 382.437454206\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.678894 0.413227 0.926840 1\n C C2 1 0.678894 0.086773 0.926840 1\n C C3 1 0.594090 0.895036 0.972962 1\n C C4 1 0.594090 0.604964 0.972962 1\n C C5 1 0.863083 0.416017 0.825715 1\n C C6 1 0.863083 0.083983 0.825715 1\n C C7 1 0.771429 0.916320 0.876276 1\n C C8 1 0.771429 0.583680 0.876276 1\n C C9 1 0.045556 0.416805 0.724776 1\n C C10 1 0.045556 0.083195 0.724776 1\n C C11 1 0.954604 0.916805 0.775144 1\n C C12 1 0.954604 0.583195 0.775144 1\n C C13 1 0.228731 0.416320 0.623644 1\n C C14 1 0.228731 0.083680 0.623644 1\n C C15 1 0.137077 0.916017 0.674205 1\n C C16 1 0.137077 0.583983 0.674205 1\n C C17 1 0.406070 0.395036 0.526958 1\n C C18 1 0.406070 0.104964 0.526958 1\n C C19 1 0.321266 0.913227 0.573080 1\n C C20 1 0.321266 0.586773 0.573080 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 1 ], "structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83896780\n_cell_length_b 4.26726700\n_cell_length_c 23.34631366\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.57911815\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C20\n_cell_volume 382.437454206\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.678982 0.413203 0.926844 1\n C C2 1 0.678982 0.086797 0.926844 1\n C C3 1 0.594122 0.895019 0.972964 1\n C C4 1 0.594122 0.604981 0.972964 1\n C C5 1 0.863095 0.416075 0.825723 1\n C C6 1 0.863095 0.083925 0.825723 1\n C C7 1 0.771392 0.916269 0.876279 1\n C C8 1 0.771392 0.583731 0.876279 1\n C C9 1 0.045565 0.416848 0.724776 1\n C C10 1 0.045565 0.083152 0.724776 1\n C C11 1 0.954595 0.916848 0.775144 1\n C C12 1 0.954595 0.583152 0.775144 1\n C C13 1 0.228768 0.416268 0.623641 1\n C C14 1 0.228768 0.083732 0.623641 1\n C C15 1 0.137065 0.916075 0.674197 1\n C C16 1 0.137065 0.583925 0.674197 1\n C C17 1 0.406038 0.395019 0.526956 1\n C C18 1 0.406038 0.104981 0.526956 1\n C C19 1 0.321178 0.913203 0.573076 1\n C C20 1 0.321178 0.586797 0.573076 1\n", "surface_energy": 4.230559599640347, "surface_energy_EV_PER_ANG2": 0.2640507735077804, "tasks": { "OUC": 1913, "slab": 2014 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46482600\n_cell_length_b 4.22475706\n_cell_length_c 22.10182569\n_cell_angle_alpha 90.67285766\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C12\n_cell_volume 230.136873427\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.000000 0.291666 0.402778 1\n C C2 1 0.500000 0.541666 0.319445 1\n C C3 1 0.500000 0.708334 0.263889 1\n C C4 1 0.000000 0.458334 0.347222 1\n C C5 1 0.000000 0.791666 0.569445 1\n C C6 1 0.500000 0.041666 0.486111 1\n C C7 1 0.500000 0.208334 0.430555 1\n C C8 1 0.000000 0.958334 0.513889 1\n C C9 1 0.000000 0.291666 0.736111 1\n C C10 1 0.500000 0.541666 0.652778 1\n C C11 1 0.500000 0.708334 0.597222 1\n C C12 1 0.000000 0.458334 0.680555 1\n", "is_reconstructed": false, "miller_index": [ 0, 1, 1 ], "structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46482600\n_cell_length_b 4.22475706\n_cell_length_c 22.10182569\n_cell_angle_alpha 90.67285766\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C12\n_cell_volume 230.136873427\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.000000 0.273044 0.400591 1\n C C2 1 0.500000 0.540030 0.318891 1\n C C3 1 0.500000 0.746224 0.271194 1\n C C4 1 0.000000 0.441698 0.345995 1\n C C5 1 0.000000 0.807716 0.570937 1\n C C6 1 0.500000 0.038600 0.485594 1\n C C7 1 0.500000 0.192284 0.429063 1\n C C8 1 0.000000 0.961400 0.514406 1\n C C9 1 0.000000 0.253776 0.728806 1\n C C10 1 0.500000 0.558302 0.654005 1\n C C11 1 0.500000 0.726956 0.599409 1\n C C12 1 0.000000 0.459970 0.681109 1\n", "surface_energy": 7.169599574717568, "surface_energy_EV_PER_ANG2": 0.44749122872684943, "tasks": { "OUC": 2100, "slab": 2178 } }, { "area_fraction": 0.001891950756688541, "initial_structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46470900\n_cell_length_b 5.74300621\n_cell_length_c 33.32033520\n_cell_angle_alpha 88.97127221\n_cell_angle_beta 87.88043149\n_cell_angle_gamma 77.60890029\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C22\n_cell_volume 460.31791311\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.315976 0.081574 0.286013 1\n C C2 1 0.542819 0.539419 0.375303 1\n C C3 1 0.765705 0.001834 0.467376 1\n C C4 1 0.691513 0.180943 0.436585 1\n C C5 1 0.467379 0.720092 0.344543 1\n C C6 1 0.930424 0.809054 0.329649 1\n C C7 1 0.154367 0.270418 0.421271 1\n C C8 1 0.302732 0.912448 0.482683 1\n C C9 1 0.850797 0.999134 0.298861 1\n C C10 1 0.079818 0.450164 0.390557 1\n C C11 1 0.989047 0.462054 0.558958 1\n C C12 1 0.211413 0.925796 0.651205 1\n C C13 1 0.441188 0.375584 0.742796 1\n C C14 1 0.361592 0.565657 0.711927 1\n C C15 1 0.914260 0.642669 0.528476 1\n C C16 1 0.137066 0.104802 0.620350 1\n C C17 1 0.600404 0.193691 0.604987 1\n C C18 1 0.824352 0.654938 0.697077 1\n C C19 1 0.376899 0.732610 0.513274 1\n C C20 1 0.975958 0.293186 0.755749 1\n C C21 1 0.526236 0.372440 0.574212 1\n C C22 1 0.748431 0.836419 0.666464 1\n", "is_reconstructed": false, "miller_index": [ 0, 1, 2 ], "structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46470900\n_cell_length_b 5.74300621\n_cell_length_c 33.32033520\n_cell_angle_alpha 88.97127221\n_cell_angle_beta 87.88043149\n_cell_angle_gamma 77.60890029\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C22\n_cell_volume 460.31791311\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.316176 0.081405 0.285927 1\n C C2 1 0.542921 0.538920 0.375229 1\n C C3 1 0.765320 0.001988 0.467319 1\n C C4 1 0.691041 0.181333 0.436606 1\n C C5 1 0.467611 0.720189 0.344576 1\n C C6 1 0.930458 0.809377 0.329726 1\n C C7 1 0.154086 0.270558 0.421284 1\n C C8 1 0.302467 0.912387 0.482600 1\n C C9 1 0.850874 0.999100 0.298862 1\n C C10 1 0.079873 0.449747 0.390488 1\n C C11 1 0.989229 0.462443 0.559025 1\n C C12 1 0.211702 0.925401 0.651224 1\n C C13 1 0.440875 0.375884 0.742788 1\n C C14 1 0.361272 0.565710 0.711947 1\n C C15 1 0.914458 0.642554 0.528444 1\n C C16 1 0.137520 0.104410 0.620398 1\n C C17 1 0.600626 0.193548 0.605052 1\n C C18 1 0.824045 0.654954 0.697111 1\n C C19 1 0.377148 0.732412 0.513198 1\n C C20 1 0.975608 0.293523 0.755720 1\n C C21 1 0.526412 0.372807 0.574311 1\n C C22 1 0.748653 0.836277 0.666481 1\n", "surface_energy": 3.759697400389314, "surface_energy_EV_PER_ANG2": 0.23466186525593125, "tasks": { "OUC": 2098, "slab": 2726 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46457900\n_cell_length_b 7.69740971\n_cell_length_c 24.61098021\n_cell_angle_alpha 88.60706515\n_cell_angle_beta 87.12996014\n_cell_angle_gamma 80.78779929\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C24\n_cell_volume 460.228989567\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.643699 0.566744 0.145858 1\n C C2 1 0.156980 0.624282 0.061758 1\n C C3 1 0.405711 0.119297 0.069281 1\n C C4 1 0.917789 0.178665 0.985756 1\n C C5 1 0.414262 0.160971 0.010506 1\n C C6 1 0.901296 0.100180 0.097227 1\n C C7 1 0.653261 0.606426 0.087052 1\n C C8 1 0.138763 0.548544 0.173932 1\n C C9 1 0.613297 0.456379 0.317028 1\n C C10 1 0.128528 0.511553 0.231391 1\n C C11 1 0.376673 0.006437 0.240217 1\n C C12 1 0.891623 0.062123 0.154632 1\n C C13 1 0.386703 0.043621 0.182972 1\n C C14 1 0.871472 0.988447 0.268609 1\n C C15 1 0.623327 0.493563 0.259783 1\n C C16 1 0.108377 0.437877 0.345368 1\n C C17 1 0.585738 0.339029 0.489494 1\n C C18 1 0.098704 0.399820 0.402772 1\n C C19 1 0.346739 0.893574 0.412948 1\n C C20 1 0.861237 0.951456 0.326068 1\n C C21 1 0.356301 0.933256 0.354142 1\n C C22 1 0.843020 0.875718 0.438242 1\n C C23 1 0.594289 0.380703 0.430719 1\n C C24 1 0.082211 0.321335 0.514244 1\n", "is_reconstructed": false, "miller_index": [ 0, 2, 1 ], "structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46457900\n_cell_length_b 7.69740971\n_cell_length_c 24.61098021\n_cell_angle_alpha 88.60706515\n_cell_angle_beta 87.12996014\n_cell_angle_gamma 80.78779929\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C24\n_cell_volume 460.228989567\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.643432 0.567201 0.145936 1\n C C2 1 0.156972 0.624266 0.061791 1\n C C3 1 0.405646 0.119444 0.069263 1\n C C4 1 0.917871 0.178471 0.985787 1\n C C5 1 0.414336 0.160783 0.010546 1\n C C6 1 0.901274 0.100249 0.097202 1\n C C7 1 0.653187 0.606497 0.087129 1\n C C8 1 0.138594 0.548813 0.174000 1\n C C9 1 0.613151 0.456612 0.317087 1\n C C10 1 0.128524 0.511541 0.231411 1\n C C11 1 0.376589 0.006622 0.240201 1\n C C12 1 0.891788 0.061878 0.154546 1\n C C13 1 0.386849 0.043388 0.182913 1\n C C14 1 0.871476 0.988459 0.268589 1\n C C15 1 0.623411 0.493378 0.259799 1\n C C16 1 0.108212 0.438122 0.345454 1\n C C17 1 0.585665 0.339217 0.489454 1\n C C18 1 0.098726 0.399751 0.402798 1\n C C19 1 0.346813 0.893503 0.412871 1\n C C20 1 0.861406 0.951187 0.326000 1\n C C21 1 0.356568 0.932799 0.354064 1\n C C22 1 0.843028 0.875734 0.438209 1\n C C23 1 0.594354 0.380556 0.430737 1\n C C24 1 0.082129 0.321529 0.514213 1\n", "surface_energy": 5.586069119560765, "surface_energy_EV_PER_ANG2": 0.3486550271064236, "tasks": { "OUC": 1932, "slab": 2397 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46492700\n_cell_length_b 3.84254707\n_cell_length_c 25.60720600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 108.70776869\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C12\n_cell_volume 229.726935219\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.750000 0.500000 0.277779 1\n C C2 1 0.750000 0.500000 0.388888 1\n C C3 1 0.250000 0.500000 0.361112 1\n C C4 1 0.250000 0.500000 0.305554 1\n C C5 1 0.750000 0.500000 0.444446 1\n C C6 1 0.750000 0.500000 0.555554 1\n C C7 1 0.250000 0.500000 0.527779 1\n C C8 1 0.250000 0.500000 0.472221 1\n C C9 1 0.750000 0.500000 0.611112 1\n C C10 1 0.750000 0.500000 0.722221 1\n C C11 1 0.250000 0.500000 0.694446 1\n C C12 1 0.250000 0.500000 0.638888 1\n", "is_reconstructed": false, "miller_index": [ 0, 1, 0 ], "structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46492700\n_cell_length_b 3.84254707\n_cell_length_c 25.60720600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 108.70776869\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C12\n_cell_volume 229.726935219\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.750000 0.500000 0.279061 1\n C C2 1 0.750000 0.500000 0.388335 1\n C C3 1 0.250000 0.500000 0.360991 1\n C C4 1 0.250000 0.500000 0.303448 1\n C C5 1 0.750000 0.500000 0.444394 1\n C C6 1 0.750000 0.500000 0.555606 1\n C C7 1 0.250000 0.500000 0.527950 1\n C C8 1 0.250000 0.500000 0.472050 1\n C C9 1 0.750000 0.500000 0.611665 1\n C C10 1 0.750000 0.500000 0.720939 1\n C C11 1 0.250000 0.500000 0.696552 1\n C C12 1 0.250000 0.500000 0.639009 1\n", "surface_energy": 5.862609400606397, "surface_energy_EV_PER_ANG2": 0.36591531463962984, "tasks": { "OUC": 2095, "slab": 2177 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83049964\n_cell_length_b 8.88423430\n_cell_length_c 22.67789958\n_cell_angle_alpha 83.08638128\n_cell_angle_beta 88.67628359\n_cell_angle_gamma 84.87892556\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C40\n_cell_volume 763.023481632\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.193382 0.985812 0.712642 1\n C C2 1 0.272430 0.543571 0.658063 1\n C C3 1 0.211783 0.831903 0.699993 1\n C C4 1 0.157510 0.376595 0.737940 1\n C C5 1 0.224030 0.284234 0.691696 1\n C C6 1 0.159548 0.689246 0.736067 1\n C C7 1 0.245779 0.121532 0.676681 1\n C C8 1 0.182829 0.542516 0.720298 1\n C C9 1 0.336175 0.098696 0.613981 1\n C C10 1 0.414670 0.648201 0.559035 1\n C C11 1 0.361406 0.948718 0.596154 1\n C C12 1 0.296015 0.396253 0.641740 1\n C C13 1 0.379901 0.371345 0.583806 1\n C C14 1 0.301387 0.819150 0.637714 1\n C C15 1 0.401982 0.220963 0.568570 1\n C C16 1 0.328912 0.671877 0.618641 1\n C C17 1 0.488030 0.199352 0.508535 1\n C C18 1 0.559758 0.751375 0.458315 1\n C C19 1 0.511970 0.050648 0.491465 1\n C C20 1 0.440242 0.498625 0.541685 1\n C C21 1 0.526016 0.474033 0.482298 1\n C C22 1 0.448765 0.925559 0.535255 1\n C C23 1 0.551235 0.324441 0.464745 1\n C C24 1 0.473984 0.775967 0.517702 1\n C C25 1 0.638594 0.301282 0.403846 1\n C C26 1 0.703985 0.853747 0.358260 1\n C C27 1 0.663825 0.151304 0.386019 1\n C C28 1 0.585330 0.601799 0.440965 1\n C C29 1 0.671088 0.578123 0.381359 1\n C C30 1 0.598018 0.029037 0.431430 1\n C C31 1 0.698613 0.430850 0.362286 1\n C C32 1 0.620099 0.878655 0.416194 1\n C C33 1 0.788217 0.418097 0.300007 1\n C C34 1 0.842490 0.873405 0.262060 1\n C C35 1 0.806618 0.264188 0.287358 1\n C C36 1 0.727570 0.706429 0.341937 1\n C C37 1 0.817171 0.707484 0.279702 1\n C C38 1 0.754221 0.128468 0.323319 1\n C C39 1 0.840452 0.560754 0.263933 1\n C C40 1 0.775970 0.965766 0.308304 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 2 ], "structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83049964\n_cell_length_b 8.88423430\n_cell_length_c 22.67789958\n_cell_angle_alpha 83.08638128\n_cell_angle_beta 88.67628359\n_cell_angle_gamma 84.87892556\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C40\n_cell_volume 763.023481632\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.193379 0.985809 0.712651 1\n C C2 1 0.272432 0.543589 0.658059 1\n C C3 1 0.211825 0.831900 0.699981 1\n C C4 1 0.157564 0.376593 0.737931 1\n C C5 1 0.224046 0.284234 0.691699 1\n C C6 1 0.159560 0.689244 0.736074 1\n C C7 1 0.245778 0.121533 0.676683 1\n C C8 1 0.182835 0.542505 0.720306 1\n C C9 1 0.336154 0.098695 0.613983 1\n C C10 1 0.414687 0.648205 0.559033 1\n C C11 1 0.361403 0.948715 0.596159 1\n C C12 1 0.296017 0.396226 0.641741 1\n C C13 1 0.379893 0.371336 0.583808 1\n C C14 1 0.301411 0.819154 0.637713 1\n C C15 1 0.401968 0.220956 0.568572 1\n C C16 1 0.328934 0.671874 0.618638 1\n C C17 1 0.488020 0.199350 0.508536 1\n C C18 1 0.559753 0.751359 0.458316 1\n C C19 1 0.511980 0.050650 0.491464 1\n C C20 1 0.440247 0.498641 0.541684 1\n C C21 1 0.525999 0.474048 0.482301 1\n C C22 1 0.448762 0.925554 0.535266 1\n C C23 1 0.551238 0.324446 0.464734 1\n C C24 1 0.474001 0.775952 0.517699 1\n C C25 1 0.638597 0.301285 0.403841 1\n C C26 1 0.703983 0.853774 0.358259 1\n C C27 1 0.663846 0.151305 0.386017 1\n C C28 1 0.585313 0.601795 0.440967 1\n C C29 1 0.671066 0.578126 0.381362 1\n C C30 1 0.598032 0.029044 0.431428 1\n C C31 1 0.698589 0.430846 0.362287 1\n C C32 1 0.620107 0.878664 0.416192 1\n C C33 1 0.788175 0.418100 0.300019 1\n C C34 1 0.842436 0.873407 0.262069 1\n C C35 1 0.806621 0.264191 0.287349 1\n C C36 1 0.727568 0.706411 0.341941 1\n C C37 1 0.817165 0.707495 0.279694 1\n C C38 1 0.754222 0.128467 0.323317 1\n C C39 1 0.840440 0.560756 0.263926 1\n C C40 1 0.775954 0.965766 0.308301 1\n", "surface_energy": 4.898964155603803, "surface_energy_EV_PER_ANG2": 0.3057693064492095, "tasks": { "OUC": 1912, "slab": 2393 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46449180\n_cell_length_b 3.84720684\n_cell_length_c 20.57939907\n_cell_angle_alpha 93.85112653\n_cell_angle_beta 93.41943721\n_cell_angle_gamma 99.21148251\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C10\n_cell_volume 191.67901442\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.966671 0.433334 0.966667 1\n C C2 1 0.433329 0.366666 0.933333 1\n C C3 1 0.366671 0.233334 0.866667 1\n C C4 1 0.833329 0.166666 0.833333 1\n C C5 1 0.766671 0.033334 0.766667 1\n C C6 1 0.233329 0.966666 0.733333 1\n C C7 1 0.166671 0.833334 0.666667 1\n C C8 1 0.633329 0.766666 0.633333 1\n C C9 1 0.566671 0.633334 0.566667 1\n C C10 1 0.033329 0.566666 0.533333 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46449180\n_cell_length_b 3.84720684\n_cell_length_c 20.57939907\n_cell_angle_alpha 93.85112653\n_cell_angle_beta 93.41943721\n_cell_angle_gamma 99.21148251\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C10\n_cell_volume 191.67901442\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.941792 0.331450 0.969488 1\n C C2 1 0.415511 0.285433 0.939722 1\n C C3 1 0.354027 0.179075 0.869170 1\n C C4 1 0.824783 0.128741 0.835683 1\n C C5 1 0.764810 0.025492 0.766911 1\n C C6 1 0.235190 0.974508 0.733089 1\n C C7 1 0.175217 0.871259 0.664317 1\n C C8 1 0.645973 0.820925 0.630830 1\n C C9 1 0.584489 0.714567 0.560278 1\n C C10 1 0.058208 0.668550 0.530512 1\n", "surface_energy": 5.595350543641804, "surface_energy_EV_PER_ANG2": 0.34923432805943716, "tasks": { "OUC": 1910, "slab": 2011 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46441793\n_cell_length_b 8.41957933\n_cell_length_c 29.43482659\n_cell_angle_alpha 90.92146333\n_cell_angle_beta 89.96364324\n_cell_angle_gamma 89.98485491\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C32\n_cell_volume 610.674749684\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.395091 0.474179 0.614484 1\n C C2 1 0.394074 0.047107 0.876631 1\n C C3 1 0.895224 0.587065 0.548696 1\n C C4 1 0.894149 0.154098 0.811166 1\n C C5 1 0.894960 0.365741 0.679858 1\n C C6 1 0.893608 0.937835 0.941568 1\n C C7 1 0.394350 0.259202 0.745394 1\n C C8 1 0.392475 0.827141 0.004821 1\n C C9 1 0.107499 0.139284 0.513920 1\n C C10 1 0.105514 0.705644 0.776408 1\n C C11 1 0.605834 0.810781 0.710677 1\n C C12 1 0.604673 0.379347 0.970237 1\n C C13 1 0.606191 0.025890 0.579677 1\n C C14 1 0.604853 0.598491 0.841800 1\n C C15 1 0.105759 0.917123 0.645047 1\n C C16 1 0.104787 0.489921 0.906831 1\n C C17 1 0.607525 0.172859 0.495179 1\n C C18 1 0.605650 0.740798 0.754606 1\n C C19 1 0.105851 0.845902 0.688834 1\n C C20 1 0.104776 0.412935 0.951304 1\n C C21 1 0.106392 0.062165 0.558432 1\n C C22 1 0.105040 0.634259 0.820142 1\n C C23 1 0.605926 0.952893 0.623369 1\n C C24 1 0.604909 0.525821 0.885516 1\n C C25 1 0.895213 0.510079 0.593169 1\n C C26 1 0.894241 0.082877 0.854953 1\n C C27 1 0.395327 0.620653 0.529763 1\n C C28 1 0.394166 0.189219 0.789323 1\n C C29 1 0.395147 0.401509 0.658200 1\n C C30 1 0.393809 0.974110 0.920323 1\n C C31 1 0.894486 0.294356 0.723592 1\n C C32 1 0.892501 0.860716 0.986080 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 2 ], "structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46441793\n_cell_length_b 8.41957933\n_cell_length_c 29.43482659\n_cell_angle_alpha 90.92146333\n_cell_angle_beta 89.96364324\n_cell_angle_gamma 89.98485491\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C32\n_cell_volume 610.674749684\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.395184 0.474106 0.614518 1\n C C2 1 0.393830 0.047144 0.876596 1\n C C3 1 0.895529 0.586796 0.548637 1\n C C4 1 0.894220 0.153889 0.811131 1\n C C5 1 0.894858 0.365554 0.679896 1\n C C6 1 0.893378 0.938216 0.941571 1\n C C7 1 0.394548 0.259308 0.745468 1\n C C8 1 0.392960 0.827083 0.004815 1\n C C9 1 0.106970 0.139081 0.513920 1\n C C10 1 0.105334 0.705575 0.776341 1\n C C11 1 0.605644 0.811026 0.710683 1\n C C12 1 0.604370 0.379304 0.970296 1\n C C13 1 0.606505 0.025754 0.579702 1\n C C14 1 0.605009 0.598794 0.841786 1\n C C15 1 0.106012 0.917198 0.645088 1\n C C16 1 0.104679 0.489800 0.906789 1\n C C17 1 0.607040 0.172917 0.495185 1\n C C18 1 0.605452 0.740692 0.754532 1\n C C19 1 0.105780 0.846111 0.688869 1\n C C20 1 0.104471 0.413204 0.951363 1\n C C21 1 0.106622 0.061784 0.558429 1\n C C22 1 0.105142 0.634446 0.820104 1\n C C23 1 0.606170 0.952856 0.623404 1\n C C24 1 0.604816 0.525894 0.885482 1\n C C25 1 0.895321 0.510200 0.593211 1\n C C26 1 0.893988 0.082802 0.854912 1\n C C27 1 0.395630 0.620696 0.529704 1\n C C28 1 0.394356 0.188974 0.789317 1\n C C29 1 0.394991 0.401206 0.658214 1\n C C30 1 0.393495 0.974246 0.920298 1\n C C31 1 0.894666 0.294425 0.723659 1\n C C32 1 0.893030 0.860919 0.986080 1\n", "surface_energy": 5.041236470617495, "surface_energy_EV_PER_ANG2": 0.31464924631137375, "tasks": { "OUC": 2099, "slab": 2444 } }, { "area_fraction": 0.0010056632442262368, "initial_structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.88537301\n_cell_length_b 4.88537301\n_cell_length_c 25.96482516\n_cell_angle_alpha 94.12757179\n_cell_angle_beta 94.12757179\n_cell_angle_gamma 96.28262282\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C32\n_cell_volume 612.383451791\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.406238 0.906238 0.114587 1\n C C2 1 0.093738 0.593738 0.052087 1\n C C3 1 0.718738 0.218738 0.177087 1\n C C4 1 0.031238 0.531238 0.239587 1\n C C5 1 0.749988 0.249988 0.083337 1\n C C6 1 0.437488 0.937488 0.020837 1\n C C7 1 0.062488 0.562488 0.145837 1\n C C8 1 0.374988 0.874988 0.208337 1\n C C9 1 0.875012 0.375012 0.041663 1\n C C10 1 0.812512 0.312512 0.229163 1\n C C11 1 0.187512 0.687512 0.104163 1\n C C12 1 0.500012 0.000012 0.166663 1\n C C13 1 0.531262 0.031262 0.072913 1\n C C14 1 0.218762 0.718762 0.010413 1\n C C15 1 0.843762 0.343762 0.135413 1\n C C16 1 0.156262 0.656262 0.197913 1\n C C17 1 0.656238 0.156238 0.364587 1\n C C18 1 0.343738 0.843738 0.302087 1\n C C19 1 0.968738 0.468738 0.427087 1\n C C20 1 0.281238 0.781238 0.489587 1\n C C21 1 0.999988 0.499988 0.333337 1\n C C22 1 0.687488 0.187488 0.270837 1\n C C23 1 0.312488 0.812488 0.395837 1\n C C24 1 0.624988 0.124988 0.458337 1\n C C25 1 0.125012 0.625012 0.291663 1\n C C26 1 0.062512 0.562512 0.479163 1\n C C27 1 0.437512 0.937512 0.354163 1\n C C28 1 0.750012 0.250012 0.416663 1\n C C29 1 0.781262 0.281262 0.322913 1\n C C30 1 0.468762 0.968762 0.260413 1\n C C31 1 0.093762 0.593762 0.385413 1\n C C32 1 0.406262 0.906262 0.447913 1\n", "is_reconstructed": false, "miller_index": [ 1, 2, 0 ], "structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.88537301\n_cell_length_b 4.88537301\n_cell_length_c 25.96482516\n_cell_angle_alpha 94.12757179\n_cell_angle_beta 94.12757179\n_cell_angle_gamma 96.28262282\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C32\n_cell_volume 612.383451791\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.403725 0.903725 0.113984 1\n C C2 1 0.084444 0.584444 0.049830 1\n C C3 1 0.717529 0.217529 0.177012 1\n C C4 1 0.031127 0.531127 0.239437 1\n C C5 1 0.749142 0.249142 0.083267 1\n C C6 1 0.420214 0.920214 0.023772 1\n C C7 1 0.061611 0.561611 0.145454 1\n C C8 1 0.374558 0.874558 0.208226 1\n C C9 1 0.874221 0.374221 0.043974 1\n C C10 1 0.812124 0.312124 0.229172 1\n C C11 1 0.185049 0.685049 0.103540 1\n C C12 1 0.498638 0.998638 0.166516 1\n C C13 1 0.532757 0.032757 0.072764 1\n C C14 1 0.229938 0.729938 0.013969 1\n C C15 1 0.843502 0.343502 0.135722 1\n C C16 1 0.155990 0.655990 0.197865 1\n C C17 1 0.656498 0.156498 0.364278 1\n C C18 1 0.344010 0.844010 0.302135 1\n C C19 1 0.967243 0.467243 0.427236 1\n C C20 1 0.270062 0.770062 0.486031 1\n C C21 1 0.001362 0.501362 0.333484 1\n C C22 1 0.687876 0.187876 0.270828 1\n C C23 1 0.314951 0.814951 0.396460 1\n C C24 1 0.625779 0.125779 0.456026 1\n C C25 1 0.125442 0.625442 0.291774 1\n C C26 1 0.079786 0.579786 0.476228 1\n C C27 1 0.438389 0.938389 0.354546 1\n C C28 1 0.750858 0.250858 0.416733 1\n C C29 1 0.782471 0.282471 0.322988 1\n C C30 1 0.468873 0.968873 0.260563 1\n C C31 1 0.096275 0.596275 0.386016 1\n C C32 1 0.415556 0.915556 0.450170 1\n", "surface_energy": 4.839553626746443, "surface_energy_EV_PER_ANG2": 0.302061192728125, "tasks": { "OUC": 1916, "slab": 2010 } }, { "area_fraction": 0.006722857023441202, "initial_structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46440108\n_cell_length_b 14.82028445\n_cell_length_c 25.61137584\n_cell_angle_alpha 98.28018669\n_cell_angle_beta 89.99778669\n_cell_angle_gamma 94.76955914\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C48\n_cell_volume 922.38350905\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.501924 0.873025 0.685139 1\n C C2 1 0.982007 0.903357 0.606003 1\n C C3 1 0.316475 0.299975 0.716972 1\n C C4 1 0.896863 0.388757 0.659062 1\n C C5 1 0.511820 0.723988 0.693641 1\n C C6 1 0.006158 0.641225 0.618451 1\n C C7 1 0.158752 0.154142 0.675155 1\n C C8 1 0.606587 0.120065 0.590704 1\n C C9 1 0.000394 0.686834 0.671648 1\n C C10 1 0.507478 0.627826 0.590419 1\n C C11 1 0.227097 0.207284 0.726804 1\n C C12 1 0.642213 0.136285 0.647125 1\n C C13 1 0.513514 0.812933 0.724455 1\n C C14 1 0.004222 0.892239 0.660542 1\n C C15 1 0.843450 0.340029 0.703458 1\n C C16 1 0.410789 0.400692 0.632917 1\n C C17 1 0.443794 0.895475 0.521836 1\n C C18 1 0.903548 0.884008 0.437515 1\n C C19 1 0.440757 0.406736 0.577991 1\n C C20 1 0.969226 0.394917 0.493877 1\n C C21 1 0.525747 0.611000 0.534309 1\n C C22 1 0.052584 0.595886 0.450073 1\n C C23 1 0.066112 0.108376 0.506349 1\n C C24 1 0.526595 0.097936 0.422084 1\n C C25 1 0.030774 0.605083 0.506123 1\n C C26 1 0.559243 0.593264 0.422009 1\n C C27 1 0.096452 0.115992 0.562485 1\n C C28 1 0.556206 0.104525 0.478164 1\n C C29 1 0.473405 0.902064 0.577916 1\n C C30 1 0.933888 0.891624 0.493651 1\n C C31 1 0.947416 0.404114 0.549927 1\n C C32 1 0.474253 0.389000 0.465691 1\n C C33 1 0.357787 0.863715 0.352875 1\n C C34 1 0.772903 0.792716 0.273196 1\n C C35 1 0.492522 0.372174 0.409581 1\n C C36 1 0.999606 0.313166 0.328352 1\n C C37 1 0.589211 0.599308 0.367083 1\n C C38 1 0.156550 0.659971 0.296542 1\n C C39 1 0.995778 0.107761 0.339458 1\n C C40 1 0.486486 0.187067 0.275545 1\n C C41 1 0.103137 0.611243 0.340938 1\n C C42 1 0.683525 0.700025 0.283028 1\n C C43 1 0.017993 0.096643 0.393997 1\n C C44 1 0.498076 0.126975 0.314861 1\n C C45 1 0.393413 0.879935 0.409296 1\n C C46 1 0.841248 0.845858 0.324845 1\n C C47 1 0.993842 0.358775 0.381549 1\n C C48 1 0.488180 0.276012 0.306359 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46440108\n_cell_length_b 14.82028445\n_cell_length_c 25.61137584\n_cell_angle_alpha 98.28018669\n_cell_angle_beta 89.99778669\n_cell_angle_gamma 94.76955914\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C48\n_cell_volume 922.38350905\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.502591 0.872901 0.685069 1\n C C2 1 0.982594 0.903306 0.605934 1\n C C3 1 0.316206 0.299948 0.717014 1\n C C4 1 0.896707 0.388708 0.659078 1\n C C5 1 0.511672 0.723965 0.693689 1\n C C6 1 0.006241 0.641235 0.618494 1\n C C7 1 0.159097 0.154112 0.675196 1\n C C8 1 0.607039 0.120128 0.590750 1\n C C9 1 0.000238 0.686783 0.671708 1\n C C10 1 0.507650 0.627872 0.590451 1\n C C11 1 0.226575 0.207253 0.726851 1\n C C12 1 0.642654 0.136350 0.647160 1\n C C13 1 0.514274 0.812959 0.724472 1\n C C14 1 0.004910 0.892113 0.660467 1\n C C15 1 0.843250 0.340007 0.703496 1\n C C16 1 0.410567 0.400634 0.632926 1\n C C17 1 0.443658 0.895589 0.521780 1\n C C18 1 0.903099 0.884003 0.437464 1\n C C19 1 0.440133 0.406652 0.577987 1\n C C20 1 0.968657 0.394845 0.493860 1\n C C21 1 0.526249 0.611050 0.534332 1\n C C22 1 0.053242 0.595985 0.450085 1\n C C23 1 0.066393 0.108289 0.506403 1\n C C24 1 0.526137 0.097914 0.422151 1\n C C25 1 0.031343 0.605155 0.506140 1\n C C26 1 0.559867 0.593348 0.422013 1\n C C27 1 0.096901 0.115997 0.562536 1\n C C28 1 0.556342 0.104411 0.478220 1\n C C29 1 0.473863 0.902086 0.577849 1\n C C30 1 0.933607 0.891711 0.493597 1\n C C31 1 0.946758 0.404015 0.549915 1\n C C32 1 0.473751 0.388950 0.465668 1\n C C33 1 0.357346 0.863650 0.352840 1\n C C34 1 0.773425 0.792747 0.273149 1\n C C35 1 0.492350 0.372128 0.409549 1\n C C36 1 0.999762 0.313217 0.328292 1\n C C37 1 0.589433 0.599366 0.367074 1\n C C38 1 0.156750 0.659993 0.296504 1\n C C39 1 0.995090 0.107887 0.339533 1\n C C40 1 0.485726 0.187041 0.275528 1\n C C41 1 0.103293 0.611292 0.340922 1\n C C42 1 0.683794 0.700052 0.282986 1\n C C43 1 0.017406 0.096694 0.394066 1\n C C44 1 0.497409 0.127099 0.314931 1\n C C45 1 0.392961 0.879872 0.409250 1\n C C46 1 0.840903 0.845888 0.324804 1\n C C47 1 0.993759 0.358765 0.381506 1\n C C48 1 0.488328 0.276035 0.306311 1\n", "surface_energy": 3.898527015967359, "surface_energy_EV_PER_ANG2": 0.24332692871048867, "tasks": { "OUC": 2101, "slab": 2735 } } ], "weighted_surface_energy": 0.01967468830460312, "weighted_surface_energy_EV_PER_ANG2": 0.0012279975126214006 }, { "e_above_hull": 0.10965968500000045, "material_id": "mp-8639", "polymorph": 1, "pretty_formula": "Ru", "shape_factor": 5.620534875816778, "spacegroup": { "number": 225, "symbol": "Fm-3m" }, "surface_anisotropy": 0.08524861605394259, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82679600\n_cell_length_b 7.15657838\n_cell_length_c 21.45722457\n_cell_angle_alpha 81.76750521\n_cell_angle_beta 84.88398682\n_cell_angle_gamma 74.49264199\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru20\n_cell_volume 559.61789578\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.400000 0.762500 0.437500 1\n Ru Ru2 1 0.200000 0.262500 0.337500 1\n Ru Ru3 1 0.000000 0.512500 0.487500 1\n Ru Ru4 1 0.800000 0.012500 0.387500 1\n Ru Ru5 1 0.600000 0.512500 0.287500 1\n Ru Ru6 1 0.000000 0.637500 0.362500 1\n Ru Ru7 1 0.800000 0.137500 0.262500 1\n Ru Ru8 1 0.600000 0.387500 0.412500 1\n Ru Ru9 1 0.400000 0.887500 0.312500 1\n Ru Ru10 1 0.200000 0.137500 0.462500 1\n Ru Ru11 1 0.400000 0.512500 0.687500 1\n Ru Ru12 1 0.200000 0.012500 0.587500 1\n Ru Ru13 1 0.000000 0.262500 0.737500 1\n Ru Ru14 1 0.800000 0.762500 0.637500 1\n Ru Ru15 1 0.600000 0.262500 0.537500 1\n Ru Ru16 1 0.000000 0.387500 0.612500 1\n Ru Ru17 1 0.800000 0.887500 0.512500 1\n Ru Ru18 1 0.600000 0.137500 0.662500 1\n Ru Ru19 1 0.400000 0.637500 0.562500 1\n Ru Ru20 1 0.200000 0.887500 0.712500 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82679600\n_cell_length_b 7.15657838\n_cell_length_c 21.45722457\n_cell_angle_alpha 81.76750521\n_cell_angle_beta 84.88398682\n_cell_angle_gamma 74.49264199\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru20\n_cell_volume 559.61789578\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.398629 0.765036 0.437706 1\n Ru Ru2 1 0.197916 0.269023 0.335145 1\n Ru Ru3 1 0.999900 0.512672 0.487527 1\n Ru Ru4 1 0.803749 0.006510 0.385991 1\n Ru Ru5 1 0.601357 0.503296 0.293989 1\n Ru Ru6 1 0.000900 0.638426 0.359773 1\n Ru Ru7 1 0.795635 0.139634 0.269097 1\n Ru Ru8 1 0.599732 0.387125 0.413411 1\n Ru Ru9 1 0.398346 0.887659 0.315650 1\n Ru Ru10 1 0.198096 0.139920 0.463888 1\n Ru Ru11 1 0.401654 0.512341 0.684350 1\n Ru Ru12 1 0.200268 0.012875 0.586589 1\n Ru Ru13 1 0.004365 0.260366 0.730903 1\n Ru Ru14 1 0.799100 0.761574 0.640227 1\n Ru Ru15 1 0.601904 0.260080 0.536112 1\n Ru Ru16 1 0.996251 0.393490 0.614009 1\n Ru Ru17 1 0.800100 0.887328 0.512473 1\n Ru Ru18 1 0.602084 0.130977 0.664855 1\n Ru Ru19 1 0.401371 0.634964 0.562294 1\n Ru Ru20 1 0.198643 0.896704 0.706011 1\n", "surface_energy": 2.994426138474333, "surface_energy_EV_PER_ANG2": 0.18689738779316142, "tasks": { "OUC": 2147, "slab": 2245 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.70343610\n_cell_length_b 3.82838900\n_cell_length_c 21.62748881\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru8\n_cell_volume 223.840292591\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.000000 0.000000 0.875000 1\n Ru Ru2 1 0.000000 0.000000 0.000000 1\n Ru Ru3 1 0.500000 0.500000 0.937500 1\n Ru Ru4 1 0.500000 0.500000 0.812500 1\n Ru Ru5 1 0.000000 0.000000 0.625000 1\n Ru Ru6 1 0.000000 0.000000 0.750000 1\n Ru Ru7 1 0.500000 0.500000 0.687500 1\n Ru Ru8 1 0.500000 0.500000 0.562500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.70343610\n_cell_length_b 3.82838900\n_cell_length_c 21.62748881\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru8\n_cell_volume 223.840292591\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.000000 0.000000 0.874030 1\n Ru Ru2 1 0.000000 0.000000 0.993523 1\n Ru Ru3 1 0.500000 0.500000 0.940633 1\n Ru Ru4 1 0.500000 0.500000 0.813231 1\n Ru Ru5 1 0.000000 0.000000 0.621867 1\n Ru Ru6 1 0.000000 0.000000 0.749269 1\n Ru Ru7 1 0.500000 0.500000 0.688470 1\n Ru Ru8 1 0.500000 0.500000 0.568977 1\n", "surface_energy": 2.8112026479908, "surface_energy_EV_PER_ANG2": 0.17546147647989557, "tasks": { "OUC": 1390, "slab": 1750 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82581300\n_cell_length_b 6.04668794\n_cell_length_c 21.80981182\n_cell_angle_alpha 93.19414210\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru18\n_cell_volume 503.753407378\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.000000 0.986112 0.347222 1\n Ru Ru2 1 0.000000 0.374999 0.291667 1\n Ru Ru3 1 0.000000 0.597222 0.402778 1\n Ru Ru4 1 0.500000 0.680556 0.319444 1\n Ru Ru5 1 0.500000 0.069445 0.263889 1\n Ru Ru6 1 0.500000 0.291666 0.375000 1\n Ru Ru7 1 0.000000 0.819445 0.513889 1\n Ru Ru8 1 0.000000 0.208333 0.458333 1\n Ru Ru9 1 0.000000 0.430556 0.569444 1\n Ru Ru10 1 0.500000 0.513889 0.486111 1\n Ru Ru11 1 0.500000 0.902778 0.430556 1\n Ru Ru12 1 0.500000 0.124999 0.541667 1\n Ru Ru13 1 0.000000 0.652778 0.680556 1\n Ru Ru14 1 0.000000 0.041666 0.625000 1\n Ru Ru15 1 0.000000 0.263889 0.736111 1\n Ru Ru16 1 0.500000 0.347222 0.652778 1\n Ru Ru17 1 0.500000 0.736112 0.597222 1\n Ru Ru18 1 0.500000 0.958333 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82581300\n_cell_length_b 6.04668794\n_cell_length_c 21.80981182\n_cell_angle_alpha 93.19414210\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru18\n_cell_volume 503.753407378\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.000000 0.988692 0.347295 1\n Ru Ru2 1 0.000000 0.366945 0.296194 1\n Ru Ru3 1 0.000000 0.598058 0.399729 1\n Ru Ru4 1 0.500000 0.689238 0.321056 1\n Ru Ru5 1 0.500000 0.070380 0.270297 1\n Ru Ru6 1 0.500000 0.292968 0.372318 1\n Ru Ru7 1 0.000000 0.817227 0.512016 1\n Ru Ru8 1 0.000000 0.204584 0.460611 1\n Ru Ru9 1 0.000000 0.432758 0.568484 1\n Ru Ru10 1 0.500000 0.516107 0.487984 1\n Ru Ru11 1 0.500000 0.900576 0.431516 1\n Ru Ru12 1 0.500000 0.128748 0.539389 1\n Ru Ru13 1 0.000000 0.644096 0.678944 1\n Ru Ru14 1 0.000000 0.040364 0.627682 1\n Ru Ru15 1 0.000000 0.262954 0.729703 1\n Ru Ru16 1 0.500000 0.344642 0.652705 1\n Ru Ru17 1 0.500000 0.735276 0.600271 1\n Ru Ru18 1 0.500000 0.966387 0.703806 1\n", "surface_energy": 3.0610854849074234, "surface_energy_EV_PER_ANG2": 0.19105793714192296, "tasks": { "OUC": 2143, "slab": 2247 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82542900\n_cell_length_b 4.68442012\n_cell_length_c 34.20906957\n_cell_angle_alpha 89.99999658\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09896260\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru20\n_cell_volume 559.593491836\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.600000 0.200000 0.200000 1\n Ru Ru2 1 0.200000 0.400000 0.150000 1\n Ru Ru3 1 0.800000 0.600000 0.100000 1\n Ru Ru4 1 0.400000 0.800000 0.050000 1\n Ru Ru5 1 0.000000 0.000000 0.000000 1\n Ru Ru6 1 0.900000 0.800000 0.175000 1\n Ru Ru7 1 0.500000 0.000000 0.125000 1\n Ru Ru8 1 0.100000 0.200000 0.075000 1\n Ru Ru9 1 0.700000 0.400000 0.025000 1\n Ru Ru10 1 0.300000 0.600000 0.225000 1\n Ru Ru11 1 0.600000 0.200000 0.450000 1\n Ru Ru12 1 0.200000 0.400000 0.400000 1\n Ru Ru13 1 0.800000 0.600000 0.350000 1\n Ru Ru14 1 0.400000 0.800000 0.300000 1\n Ru Ru15 1 0.000000 0.000000 0.250000 1\n Ru Ru16 1 0.900000 0.800000 0.425000 1\n Ru Ru17 1 0.500000 0.000000 0.375000 1\n Ru Ru18 1 0.100000 0.200000 0.325000 1\n Ru Ru19 1 0.700000 0.400000 0.275000 1\n Ru Ru20 1 0.300000 0.600000 0.475000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82542900\n_cell_length_b 4.68442012\n_cell_length_c 34.20906957\n_cell_angle_alpha 89.99999658\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09896260\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru20\n_cell_volume 559.593491836\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.600073 0.200145 0.199644 1\n Ru Ru2 1 0.199768 0.399537 0.150454 1\n Ru Ru3 1 0.799448 0.598896 0.099712 1\n Ru Ru4 1 0.401470 0.802940 0.050305 1\n Ru Ru5 1 0.996317 0.992633 0.004029 1\n Ru Ru6 1 0.901037 0.802075 0.174515 1\n Ru Ru7 1 0.499299 0.998598 0.125474 1\n Ru Ru8 1 0.101707 0.203415 0.073418 1\n Ru Ru9 1 0.700894 0.401788 0.026323 1\n Ru Ru10 1 0.300038 0.600075 0.224876 1\n Ru Ru11 1 0.599106 0.198212 0.448677 1\n Ru Ru12 1 0.198293 0.396585 0.401582 1\n Ru Ru13 1 0.800701 0.601402 0.349526 1\n Ru Ru14 1 0.398963 0.797925 0.300485 1\n Ru Ru15 1 0.999962 0.999925 0.250124 1\n Ru Ru16 1 0.898530 0.797060 0.424695 1\n Ru Ru17 1 0.500552 0.001104 0.375288 1\n Ru Ru18 1 0.100232 0.200463 0.324546 1\n Ru Ru19 1 0.699927 0.399855 0.275356 1\n Ru Ru20 1 0.303683 0.607367 0.470971 1\n", "surface_energy": 3.0696048028835423, "surface_energy_EV_PER_ANG2": 0.1915896711710439, "tasks": { "OUC": 1397, "slab": 1426 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.70533963\n_cell_length_b 12.68451963\n_cell_length_c 26.49939887\n_cell_angle_alpha 100.03708344\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru32\n_cell_volume 895.434130708\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.000000 0.625000 0.726562 1\n Ru Ru2 1 0.000000 0.875000 0.664062 1\n Ru Ru3 1 0.000000 0.250000 0.695313 1\n Ru Ru4 1 0.000000 0.500000 0.632813 1\n Ru Ru5 1 0.000000 0.750000 0.570312 1\n Ru Ru6 1 0.000000 0.000000 0.507812 1\n Ru Ru7 1 0.000000 0.125000 0.601562 1\n Ru Ru8 1 0.000000 0.375000 0.539062 1\n Ru Ru9 1 0.500000 0.687500 0.648438 1\n Ru Ru10 1 0.500000 0.937500 0.585938 1\n Ru Ru11 1 0.500000 0.312500 0.617187 1\n Ru Ru12 1 0.500000 0.562500 0.554687 1\n Ru Ru13 1 0.500000 0.812500 0.742187 1\n Ru Ru14 1 0.500000 0.062500 0.679688 1\n Ru Ru15 1 0.500000 0.187500 0.523438 1\n Ru Ru16 1 0.500000 0.437500 0.710938 1\n Ru Ru17 1 0.000000 0.625000 0.476562 1\n Ru Ru18 1 0.000000 0.875000 0.414062 1\n Ru Ru19 1 0.000000 0.250000 0.445312 1\n Ru Ru20 1 0.000000 0.500000 0.382812 1\n Ru Ru21 1 0.000000 0.750000 0.320312 1\n Ru Ru22 1 0.000000 0.000000 0.257812 1\n Ru Ru23 1 0.000000 0.125000 0.351562 1\n Ru Ru24 1 0.000000 0.375000 0.289062 1\n Ru Ru25 1 0.500000 0.687500 0.398437 1\n Ru Ru26 1 0.500000 0.937500 0.335937 1\n Ru Ru27 1 0.500000 0.312500 0.367187 1\n Ru Ru28 1 0.500000 0.562500 0.304687 1\n Ru Ru29 1 0.500000 0.812500 0.492188 1\n Ru Ru30 1 0.500000 0.062500 0.429688 1\n Ru Ru31 1 0.500000 0.187500 0.273437 1\n Ru Ru32 1 0.500000 0.437500 0.460938 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.70533963\n_cell_length_b 12.68451963\n_cell_length_c 26.49939887\n_cell_angle_alpha 100.03708344\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru32\n_cell_volume 895.434130708\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.000000 0.626907 0.723167 1\n Ru Ru2 1 0.000000 0.877125 0.665236 1\n Ru Ru3 1 0.000000 0.250273 0.692423 1\n Ru Ru4 1 0.000000 0.499746 0.633243 1\n Ru Ru5 1 0.000000 0.750193 0.570690 1\n Ru Ru6 1 0.000000 0.999502 0.507728 1\n Ru Ru7 1 0.000000 0.124482 0.603362 1\n Ru Ru8 1 0.000000 0.374265 0.539290 1\n Ru Ru9 1 0.500000 0.688685 0.649057 1\n Ru Ru10 1 0.500000 0.937959 0.585800 1\n Ru Ru11 1 0.500000 0.313270 0.617932 1\n Ru Ru12 1 0.500000 0.562204 0.554166 1\n Ru Ru13 1 0.500000 0.806001 0.737303 1\n Ru Ru14 1 0.500000 0.062208 0.677091 1\n Ru Ru15 1 0.500000 0.187685 0.523154 1\n Ru Ru16 1 0.500000 0.436929 0.707767 1\n Ru Ru17 1 0.000000 0.624815 0.476846 1\n Ru Ru18 1 0.000000 0.874541 0.414200 1\n Ru Ru19 1 0.000000 0.250296 0.445833 1\n Ru Ru20 1 0.000000 0.499230 0.382067 1\n Ru Ru21 1 0.000000 0.750292 0.322909 1\n Ru Ru22 1 0.000000 0.006499 0.262696 1\n Ru Ru23 1 0.000000 0.123815 0.350943 1\n Ru Ru24 1 0.000000 0.375571 0.292233 1\n Ru Ru25 1 0.500000 0.688018 0.396637 1\n Ru Ru26 1 0.500000 0.935375 0.334763 1\n Ru Ru27 1 0.500000 0.312754 0.366757 1\n Ru Ru28 1 0.500000 0.562226 0.307577 1\n Ru Ru29 1 0.500000 0.812998 0.492272 1\n Ru Ru30 1 0.500000 0.062307 0.429310 1\n Ru Ru31 1 0.500000 0.185593 0.276832 1\n Ru Ru32 1 0.500000 0.438235 0.460710 1\n", "surface_energy": 2.5620482360642387, "surface_energy_EV_PER_ANG2": 0.15991048053182347, "tasks": { "OUC": 2745, "slab": 2929 } }, { "area_fraction": 0.030179087366474053, "initial_structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.70501861\n_cell_length_b 2.70501861\n_cell_length_c 22.95283800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru6\n_cell_volume 167.948799953\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.000000 0.000000 0.000000 1\n Ru Ru2 1 0.500000 0.500000 0.916667 1\n Ru Ru3 1 0.000000 0.000000 0.833333 1\n Ru Ru4 1 0.500000 0.500000 0.750000 1\n Ru Ru5 1 0.000000 0.000000 0.666667 1\n Ru Ru6 1 0.500000 0.500000 0.583333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.70501861\n_cell_length_b 2.70501861\n_cell_length_c 22.95283800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru6\n_cell_volume 167.948799953\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.000000 0.000000 0.995963 1\n Ru Ru2 1 0.500000 0.500000 0.919130 1\n Ru Ru3 1 0.000000 0.000000 0.831061 1\n Ru Ru4 1 0.500000 0.500000 0.752272 1\n Ru Ru5 1 0.000000 0.000000 0.664204 1\n Ru Ru6 1 0.500000 0.500000 0.587370 1\n", "surface_energy": 2.9520068939190414, "surface_energy_EV_PER_ANG2": 0.18424978667263997, "tasks": { "OUC": 1392, "slab": 1414 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.55279948\n_cell_length_b 8.55279948\n_cell_length_c 37.47742822\n_cell_angle_alpha 90.00137696\n_cell_angle_beta 90.00137696\n_cell_angle_gamma 78.46977522\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru96\n_cell_volume 2686.16319307\n_cell_formula_units_Z 96\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.500000 0.500000 0.250000 1\n Ru Ru2 1 0.416667 0.916667 0.041667 1\n Ru Ru3 1 0.916667 0.416667 0.041667 1\n Ru Ru4 1 0.833333 0.833333 0.083333 1\n Ru Ru5 1 0.000000 0.000000 0.250000 1\n Ru Ru6 1 0.333333 0.333333 0.083333 1\n Ru Ru7 1 0.250000 0.750000 0.125000 1\n Ru Ru8 1 0.750000 0.250000 0.125000 1\n Ru Ru9 1 0.666667 0.666667 0.166667 1\n Ru Ru10 1 0.166667 0.166667 0.166667 1\n Ru Ru11 1 0.083333 0.583333 0.208333 1\n Ru Ru12 1 0.583333 0.083333 0.208333 1\n Ru Ru13 1 0.666667 0.666667 0.041667 1\n Ru Ru14 1 0.583333 0.083333 0.083333 1\n Ru Ru15 1 0.083333 0.583333 0.083333 1\n Ru Ru16 1 0.000000 0.000000 0.125000 1\n Ru Ru17 1 0.166667 0.166667 0.041667 1\n Ru Ru18 1 0.500000 0.500000 0.125000 1\n Ru Ru19 1 0.416667 0.916667 0.166667 1\n Ru Ru20 1 0.916667 0.416667 0.166667 1\n Ru Ru21 1 0.833333 0.833333 0.208333 1\n Ru Ru22 1 0.333333 0.333333 0.208333 1\n Ru Ru23 1 0.250000 0.750000 0.000000 1\n Ru Ru24 1 0.750000 0.250000 0.250000 1\n Ru Ru25 1 0.375000 0.625000 0.062500 1\n Ru Ru26 1 0.291667 0.041667 0.104167 1\n Ru Ru27 1 0.791667 0.541667 0.104167 1\n Ru Ru28 1 0.708333 0.958333 0.145833 1\n Ru Ru29 1 0.875000 0.125000 0.062500 1\n Ru Ru30 1 0.208333 0.458333 0.145833 1\n Ru Ru31 1 0.125000 0.875000 0.187500 1\n Ru Ru32 1 0.625000 0.375000 0.187500 1\n Ru Ru33 1 0.541667 0.791667 0.229167 1\n Ru Ru34 1 0.041667 0.291667 0.229167 1\n Ru Ru35 1 0.958333 0.708333 0.020833 1\n Ru Ru36 1 0.458333 0.208333 0.020833 1\n Ru Ru37 1 0.625000 0.375000 0.062500 1\n Ru Ru38 1 0.541667 0.791667 0.104167 1\n Ru Ru39 1 0.041667 0.291667 0.104167 1\n Ru Ru40 1 0.958333 0.708333 0.145833 1\n Ru Ru41 1 0.125000 0.875000 0.062500 1\n Ru Ru42 1 0.458333 0.208333 0.145833 1\n Ru Ru43 1 0.375000 0.625000 0.187500 1\n Ru Ru44 1 0.875000 0.125000 0.187500 1\n Ru Ru45 1 0.791667 0.541667 0.229167 1\n Ru Ru46 1 0.291667 0.041667 0.229167 1\n Ru Ru47 1 0.208333 0.458333 0.020833 1\n Ru Ru48 1 0.708333 0.958333 0.020833 1\n Ru Ru49 1 0.500000 0.500000 0.500000 1\n Ru Ru50 1 0.416667 0.916667 0.291667 1\n Ru Ru51 1 0.916667 0.416667 0.291667 1\n Ru Ru52 1 0.833333 0.833333 0.333333 1\n Ru Ru53 1 0.000000 0.000000 0.500000 1\n Ru Ru54 1 0.333333 0.333333 0.333333 1\n Ru Ru55 1 0.250000 0.750000 0.375000 1\n Ru Ru56 1 0.750000 0.250000 0.375000 1\n Ru Ru57 1 0.666667 0.666667 0.416667 1\n Ru Ru58 1 0.166667 0.166667 0.416667 1\n Ru Ru59 1 0.083333 0.583333 0.458333 1\n Ru Ru60 1 0.583333 0.083333 0.458333 1\n Ru Ru61 1 0.666667 0.666667 0.291667 1\n Ru Ru62 1 0.583333 0.083333 0.333333 1\n Ru Ru63 1 0.083333 0.583333 0.333333 1\n Ru Ru64 1 0.000000 0.000000 0.375000 1\n Ru Ru65 1 0.166667 0.166667 0.291667 1\n Ru Ru66 1 0.500000 0.500000 0.375000 1\n Ru Ru67 1 0.416667 0.916667 0.416667 1\n Ru Ru68 1 0.916667 0.416667 0.416667 1\n Ru Ru69 1 0.833333 0.833333 0.458333 1\n Ru Ru70 1 0.333333 0.333333 0.458333 1\n Ru Ru71 1 0.250000 0.750000 0.250000 1\n Ru Ru72 1 0.750000 0.250000 0.500000 1\n Ru Ru73 1 0.375000 0.625000 0.312500 1\n Ru Ru74 1 0.291667 0.041667 0.354167 1\n Ru Ru75 1 0.791667 0.541667 0.354167 1\n Ru Ru76 1 0.708333 0.958333 0.395833 1\n Ru Ru77 1 0.875000 0.125000 0.312500 1\n Ru Ru78 1 0.208333 0.458333 0.395833 1\n Ru Ru79 1 0.125000 0.875000 0.437500 1\n Ru Ru80 1 0.625000 0.375000 0.437500 1\n Ru Ru81 1 0.541667 0.791667 0.479167 1\n Ru Ru82 1 0.041667 0.291667 0.479167 1\n Ru Ru83 1 0.958333 0.708333 0.270833 1\n Ru Ru84 1 0.458333 0.208333 0.270833 1\n Ru Ru85 1 0.625000 0.375000 0.312500 1\n Ru Ru86 1 0.541667 0.791667 0.354167 1\n Ru Ru87 1 0.041667 0.291667 0.354167 1\n Ru Ru88 1 0.958333 0.708333 0.395833 1\n Ru Ru89 1 0.125000 0.875000 0.312500 1\n Ru Ru90 1 0.458333 0.208333 0.395833 1\n Ru Ru91 1 0.375000 0.625000 0.437500 1\n Ru Ru92 1 0.875000 0.125000 0.437500 1\n Ru Ru93 1 0.791667 0.541667 0.479167 1\n Ru Ru94 1 0.291667 0.041667 0.479167 1\n Ru Ru95 1 0.208333 0.458333 0.270833 1\n Ru Ru96 1 0.708333 0.958333 0.270833 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.55279948\n_cell_length_b 8.55279948\n_cell_length_c 37.47742822\n_cell_angle_alpha 90.00137696\n_cell_angle_beta 90.00137696\n_cell_angle_gamma 78.46977522\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru96\n_cell_volume 2686.16319307\n_cell_formula_units_Z 96\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.500374 0.499998 0.250048 1\n Ru Ru2 1 0.418102 0.918102 0.042457 1\n Ru Ru3 1 0.920664 0.420664 0.043858 1\n Ru Ru4 1 0.831580 0.834221 0.083103 1\n Ru Ru5 1 0.999998 0.000374 0.250048 1\n Ru Ru6 1 0.334221 0.331580 0.083103 1\n Ru Ru7 1 0.249746 0.749746 0.124581 1\n Ru Ru8 1 0.749985 0.249985 0.123418 1\n Ru Ru9 1 0.667399 0.667458 0.166572 1\n Ru Ru10 1 0.167458 0.167400 0.166572 1\n Ru Ru11 1 0.083986 0.583986 0.208345 1\n Ru Ru12 1 0.583716 0.083716 0.208366 1\n Ru Ru13 1 0.668791 0.669220 0.043705 1\n Ru Ru14 1 0.585306 0.085306 0.082546 1\n Ru Ru15 1 0.083096 0.583096 0.082870 1\n Ru Ru16 1 0.999078 0.001362 0.125117 1\n Ru Ru17 1 0.169220 0.168791 0.043705 1\n Ru Ru18 1 0.501362 0.499078 0.125117 1\n Ru Ru19 1 0.416816 0.916816 0.166351 1\n Ru Ru20 1 0.916920 0.416920 0.166749 1\n Ru Ru21 1 0.833425 0.833980 0.208425 1\n Ru Ru22 1 0.333980 0.333425 0.208426 1\n Ru Ru23 1 0.241428 0.741428 0.005395 1\n Ru Ru24 1 0.750222 0.250223 0.249658 1\n Ru Ru25 1 0.378794 0.621629 0.061238 1\n Ru Ru26 1 0.291477 0.041262 0.103967 1\n Ru Ru27 1 0.791241 0.540888 0.103789 1\n Ru Ru28 1 0.707581 0.957653 0.146310 1\n Ru Ru29 1 0.877043 0.123358 0.062809 1\n Ru Ru30 1 0.208915 0.459033 0.146209 1\n Ru Ru31 1 0.125372 0.874838 0.187023 1\n Ru Ru32 1 0.624863 0.375397 0.187203 1\n Ru Ru33 1 0.541547 0.791979 0.229384 1\n Ru Ru34 1 0.041401 0.292182 0.229319 1\n Ru Ru35 1 0.961813 0.709478 0.023872 1\n Ru Ru36 1 0.452592 0.204608 0.024068 1\n Ru Ru37 1 0.623358 0.377043 0.062809 1\n Ru Ru38 1 0.541262 0.791477 0.103967 1\n Ru Ru39 1 0.040888 0.291242 0.103789 1\n Ru Ru40 1 0.959034 0.708915 0.146209 1\n Ru Ru41 1 0.121629 0.878794 0.061238 1\n Ru Ru42 1 0.457652 0.207581 0.146310 1\n Ru Ru43 1 0.374838 0.625372 0.187023 1\n Ru Ru44 1 0.875397 0.124863 0.187203 1\n Ru Ru45 1 0.792181 0.541401 0.229320 1\n Ru Ru46 1 0.291980 0.041547 0.229384 1\n Ru Ru47 1 0.209478 0.461813 0.023872 1\n Ru Ru48 1 0.704608 0.952592 0.024068 1\n Ru Ru49 1 0.505611 0.500180 0.496047 1\n Ru Ru50 1 0.416586 0.916586 0.291540 1\n Ru Ru51 1 0.916223 0.416223 0.291370 1\n Ru Ru52 1 0.833290 0.833402 0.333704 1\n Ru Ru53 1 0.000181 0.005610 0.496049 1\n Ru Ru54 1 0.333401 0.333289 0.333704 1\n Ru Ru55 1 0.249567 0.749565 0.374739 1\n Ru Ru56 1 0.750332 0.250334 0.373892 1\n Ru Ru57 1 0.665593 0.667158 0.416873 1\n Ru Ru58 1 0.167159 0.165594 0.416872 1\n Ru Ru59 1 0.081741 0.581740 0.456751 1\n Ru Ru60 1 0.582531 0.082531 0.458479 1\n Ru Ru61 1 0.666148 0.666624 0.291457 1\n Ru Ru62 1 0.583011 0.083012 0.334012 1\n Ru Ru63 1 0.083118 0.583118 0.333534 1\n Ru Ru64 1 0.000493 0.999703 0.375038 1\n Ru Ru65 1 0.166624 0.166148 0.291457 1\n Ru Ru66 1 0.499703 0.500494 0.375038 1\n Ru Ru67 1 0.416123 0.916121 0.417079 1\n Ru Ru68 1 0.918300 0.418302 0.416606 1\n Ru Ru69 1 0.832122 0.832462 0.458464 1\n Ru Ru70 1 0.332466 0.332126 0.458464 1\n Ru Ru71 1 0.250410 0.750410 0.250096 1\n Ru Ru72 1 0.756300 0.256305 0.496536 1\n Ru Ru73 1 0.374578 0.624551 0.312599 1\n Ru Ru74 1 0.292001 0.041839 0.353934 1\n Ru Ru75 1 0.791296 0.540966 0.354032 1\n Ru Ru76 1 0.708006 0.959159 0.396658 1\n Ru Ru77 1 0.874936 0.124572 0.312605 1\n Ru Ru78 1 0.208920 0.458325 0.396560 1\n Ru Ru79 1 0.127064 0.874064 0.437704 1\n Ru Ru80 1 0.626015 0.373991 0.438069 1\n Ru Ru81 1 0.543130 0.785660 0.476241 1\n Ru Ru82 1 0.038306 0.290879 0.476525 1\n Ru Ru83 1 0.958054 0.708314 0.270884 1\n Ru Ru84 1 0.458113 0.208408 0.270833 1\n Ru Ru85 1 0.624572 0.374936 0.312605 1\n Ru Ru86 1 0.541839 0.792001 0.353934 1\n Ru Ru87 1 0.040966 0.291296 0.354032 1\n Ru Ru88 1 0.958325 0.708918 0.396560 1\n Ru Ru89 1 0.124551 0.874578 0.312599 1\n Ru Ru90 1 0.459159 0.208007 0.396658 1\n Ru Ru91 1 0.374069 0.627060 0.437704 1\n Ru Ru92 1 0.873988 0.126017 0.438067 1\n Ru Ru93 1 0.790876 0.538305 0.476525 1\n Ru Ru94 1 0.285665 0.043129 0.476242 1\n Ru Ru95 1 0.208315 0.458055 0.270884 1\n Ru Ru96 1 0.708408 0.958112 0.270833 1\n", "surface_energy": 2.870042713887703, "surface_energy_EV_PER_ANG2": 0.17913398470189223, "tasks": { "OUC": 1399, "slab": 1429 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.70495072\n_cell_length_b 11.15279577\n_cell_length_c 22.29573464\n_cell_angle_alpha 93.33555584\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru24\n_cell_volume 671.47296703\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.000000 0.729167 0.364583 1\n Ru Ru2 1 0.000000 0.312502 0.322917 1\n Ru Ru3 1 0.000000 0.895831 0.281250 1\n Ru Ru4 1 0.500000 0.520831 0.343750 1\n Ru Ru5 1 0.500000 0.104167 0.302083 1\n Ru Ru6 1 0.500000 0.687502 0.260417 1\n Ru Ru7 1 0.000000 0.979167 0.489583 1\n Ru Ru8 1 0.000000 0.562502 0.447917 1\n Ru Ru9 1 0.000000 0.145831 0.406250 1\n Ru Ru10 1 0.500000 0.770831 0.468750 1\n Ru Ru11 1 0.500000 0.354167 0.427083 1\n Ru Ru12 1 0.500000 0.937502 0.385417 1\n Ru Ru13 1 0.000000 0.229167 0.614583 1\n Ru Ru14 1 0.000000 0.812502 0.572917 1\n Ru Ru15 1 0.000000 0.395831 0.531250 1\n Ru Ru16 1 0.500000 0.020831 0.593750 1\n Ru Ru17 1 0.500000 0.604167 0.552083 1\n Ru Ru18 1 0.500000 0.187502 0.510417 1\n Ru Ru19 1 0.000000 0.479167 0.739583 1\n Ru Ru20 1 0.000000 0.062502 0.697917 1\n Ru Ru21 1 0.000000 0.645831 0.656250 1\n Ru Ru22 1 0.500000 0.270831 0.718750 1\n Ru Ru23 1 0.500000 0.854167 0.677083 1\n Ru Ru24 1 0.500000 0.437502 0.635417 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.70495072\n_cell_length_b 11.15279577\n_cell_length_c 22.29573464\n_cell_angle_alpha 93.33555584\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru24\n_cell_volume 671.47296703\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 1.000000 0.728205 0.363700 1\n Ru Ru2 1 0.000000 0.311314 0.326278 1\n Ru Ru3 1 1.000000 0.892905 0.285355 1\n Ru Ru4 1 0.500000 0.520000 0.344593 1\n Ru Ru5 1 0.500000 0.104356 0.305637 1\n Ru Ru6 1 0.500000 0.693816 0.265890 1\n Ru Ru7 1 1.000000 0.979354 0.489534 1\n Ru Ru8 1 1.000000 0.562768 0.446633 1\n Ru Ru9 1 1.000000 0.145673 0.404482 1\n Ru Ru10 1 0.500000 0.772187 0.469819 1\n Ru Ru11 1 0.500000 0.355222 0.426437 1\n Ru Ru12 1 0.500000 0.937942 0.384829 1\n Ru Ru13 1 0.000000 0.228716 0.615167 1\n Ru Ru14 1 0.000000 0.811452 0.573563 1\n Ru Ru15 1 0.000000 0.394503 0.530181 1\n Ru Ru16 1 0.500000 0.020994 0.595522 1\n Ru Ru17 1 0.500000 0.603889 0.553372 1\n Ru Ru18 1 0.500000 0.187318 0.510464 1\n Ru Ru19 1 1.000000 0.472843 0.734107 1\n Ru Ru20 1 0.000000 0.062301 0.694362 1\n Ru Ru21 1 0.000000 0.646691 0.655413 1\n Ru Ru22 1 0.500000 0.273749 0.714640 1\n Ru Ru23 1 0.500000 0.855344 0.673730 1\n Ru Ru24 1 0.500000 0.438458 0.636290 1\n", "surface_energy": 2.6433864397083817, "surface_energy_EV_PER_ANG2": 0.16498721212775588, "tasks": { "OUC": 2659, "slab": 2738 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68443562\n_cell_length_b 6.04758186\n_cell_length_c 36.88521171\n_cell_angle_alpha 86.23979571\n_cell_angle_beta 89.99985732\n_cell_angle_gamma 75.03671157\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru36\n_cell_volume 1007.17893959\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.465278 0.520833 0.506944 1\n Ru Ru2 1 0.631944 0.020833 0.673611 1\n Ru Ru3 1 0.048611 0.770833 0.590278 1\n Ru Ru4 1 0.354167 0.854167 0.729167 1\n Ru Ru5 1 0.770833 0.604167 0.645833 1\n Ru Ru6 1 0.187500 0.354167 0.562500 1\n Ru Ru7 1 0.493056 0.437500 0.701389 1\n Ru Ru8 1 0.909722 0.187500 0.618056 1\n Ru Ru9 1 0.326389 0.937500 0.534722 1\n Ru Ru10 1 0.923611 0.645833 0.715278 1\n Ru Ru11 1 0.340278 0.395833 0.631944 1\n Ru Ru12 1 0.756944 0.145833 0.548611 1\n Ru Ru13 1 0.062500 0.229167 0.687500 1\n Ru Ru14 1 0.479167 0.979167 0.604167 1\n Ru Ru15 1 0.895833 0.729167 0.520833 1\n Ru Ru16 1 0.784722 0.062500 0.743056 1\n Ru Ru17 1 0.201389 0.812500 0.659722 1\n Ru Ru18 1 0.618056 0.562500 0.576389 1\n Ru Ru19 1 0.715278 0.770833 0.256944 1\n Ru Ru20 1 0.881944 0.270833 0.423611 1\n Ru Ru21 1 0.298611 0.020833 0.340278 1\n Ru Ru22 1 0.604167 0.104167 0.479167 1\n Ru Ru23 1 0.020833 0.854167 0.395833 1\n Ru Ru24 1 0.437500 0.604167 0.312500 1\n Ru Ru25 1 0.743056 0.687500 0.451389 1\n Ru Ru26 1 0.159722 0.437500 0.368056 1\n Ru Ru27 1 0.576389 0.187500 0.284722 1\n Ru Ru28 1 0.173611 0.895833 0.465278 1\n Ru Ru29 1 0.590278 0.645833 0.381944 1\n Ru Ru30 1 0.006944 0.395833 0.298611 1\n Ru Ru31 1 0.312500 0.479167 0.437500 1\n Ru Ru32 1 0.729167 0.229167 0.354167 1\n Ru Ru33 1 0.145833 0.979167 0.270833 1\n Ru Ru34 1 0.034722 0.312500 0.493056 1\n Ru Ru35 1 0.451389 0.062500 0.409722 1\n Ru Ru36 1 0.868056 0.812500 0.326389 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68443562\n_cell_length_b 6.04758186\n_cell_length_c 36.88521171\n_cell_angle_alpha 86.23979571\n_cell_angle_beta 89.99985732\n_cell_angle_gamma 75.03671157\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru36\n_cell_volume 1007.17893959\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.466055 0.520640 0.506965 1\n Ru Ru2 1 0.630434 0.018725 0.674477 1\n Ru Ru3 1 0.048265 0.771277 0.590303 1\n Ru Ru4 1 0.347019 0.860996 0.726478 1\n Ru Ru5 1 0.768727 0.601327 0.646414 1\n Ru Ru6 1 0.188006 0.353946 0.563136 1\n Ru Ru7 1 0.495534 0.441707 0.701457 1\n Ru Ru8 1 0.911742 0.188166 0.618667 1\n Ru Ru9 1 0.326351 0.937869 0.534904 1\n Ru Ru10 1 0.923205 0.650987 0.713409 1\n Ru Ru11 1 0.340433 0.397159 0.632358 1\n Ru Ru12 1 0.756760 0.146137 0.548861 1\n Ru Ru13 1 0.063447 0.231396 0.689342 1\n Ru Ru14 1 0.480420 0.978740 0.603840 1\n Ru Ru15 1 0.895420 0.729523 0.520848 1\n Ru Ru16 1 0.789457 0.052411 0.739413 1\n Ru Ru17 1 0.199487 0.810913 0.660050 1\n Ru Ru18 1 0.618804 0.561417 0.576689 1\n Ru Ru19 1 0.710543 0.780922 0.260587 1\n Ru Ru20 1 0.881196 0.271916 0.423311 1\n Ru Ru21 1 0.300513 0.022420 0.339950 1\n Ru Ru22 1 0.604580 0.103811 0.479152 1\n Ru Ru23 1 0.019580 0.854594 0.396160 1\n Ru Ru24 1 0.436553 0.601938 0.310658 1\n Ru Ru25 1 0.743240 0.687196 0.451139 1\n Ru Ru26 1 0.159567 0.436174 0.367642 1\n Ru Ru27 1 0.576795 0.182346 0.286591 1\n Ru Ru28 1 0.173649 0.895464 0.465096 1\n Ru Ru29 1 0.588258 0.645167 0.381333 1\n Ru Ru30 1 0.004466 0.391626 0.298543 1\n Ru Ru31 1 0.311994 0.479388 0.436864 1\n Ru Ru32 1 0.731273 0.232007 0.353586 1\n Ru Ru33 1 0.152981 0.972338 0.273522 1\n Ru Ru34 1 0.033945 0.312693 0.493035 1\n Ru Ru35 1 0.451735 0.062056 0.409697 1\n Ru Ru36 1 0.869566 0.814608 0.325523 1\n", "surface_energy": 2.843083131798826, "surface_energy_EV_PER_ANG2": 0.17745129986165983, "tasks": { "OUC": 2771, "slab": 2927 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.70333428\n_cell_length_b 8.11489059\n_cell_length_c 22.95566532\n_cell_angle_alpha 89.96146725\n_cell_angle_beta 90.00452400\n_cell_angle_gamma 90.00393111\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru18\n_cell_volume 503.584325773\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.999999 0.444442 0.944445 1\n Ru Ru2 1 0.000000 0.888888 0.888889 1\n Ru Ru3 1 0.000000 0.000000 0.500000 1\n Ru Ru4 1 0.000006 0.333330 0.833334 1\n Ru Ru5 1 0.999998 0.777775 0.777779 1\n Ru Ru6 1 0.000002 0.222225 0.722221 1\n Ru Ru7 1 0.999994 0.666670 0.666666 1\n Ru Ru8 1 0.000000 0.111112 0.611111 1\n Ru Ru9 1 0.000001 0.555558 0.555555 1\n Ru Ru10 1 0.500000 0.611112 0.861111 1\n Ru Ru11 1 0.500001 0.055558 0.805555 1\n Ru Ru12 1 0.499994 0.166670 0.916666 1\n Ru Ru13 1 0.500000 0.500000 0.750000 1\n Ru Ru14 1 0.499999 0.944442 0.694445 1\n Ru Ru15 1 0.500000 0.388888 0.638889 1\n Ru Ru16 1 0.500006 0.833330 0.583334 1\n Ru Ru17 1 0.499998 0.277775 0.527779 1\n Ru Ru18 1 0.500002 0.722225 0.972221 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.70333428\n_cell_length_b 8.11489059\n_cell_length_c 22.95566532\n_cell_angle_alpha 89.96146725\n_cell_angle_beta 90.00452400\n_cell_angle_gamma 90.00393111\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru18\n_cell_volume 503.584325773\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.000038 0.450303 0.940473 1\n Ru Ru2 1 0.000039 0.891980 0.890653 1\n Ru Ru3 1 0.999918 0.006267 0.505724 1\n Ru Ru4 1 0.000027 0.329101 0.834896 1\n Ru Ru5 1 0.000002 0.777583 0.777582 1\n Ru Ru6 1 0.999996 0.222102 0.722888 1\n Ru Ru7 1 0.999987 0.666730 0.667187 1\n Ru Ru8 1 0.999973 0.109711 0.610428 1\n Ru Ru9 1 0.999958 0.553745 0.558365 1\n Ru Ru10 1 0.500023 0.612491 0.861796 1\n Ru Ru11 1 0.500012 0.055490 0.805037 1\n Ru Ru12 1 0.500045 0.168493 0.913856 1\n Ru Ru13 1 0.500006 0.500119 0.749323 1\n Ru Ru14 1 0.499996 0.944627 0.694654 1\n Ru Ru15 1 0.499974 0.393127 0.637321 1\n Ru Ru16 1 0.499960 0.830259 0.581569 1\n Ru Ru17 1 0.499965 0.271912 0.531746 1\n Ru Ru18 1 0.500082 0.715963 0.966501 1\n", "surface_energy": 2.6366108830596597, "surface_energy_EV_PER_ANG2": 0.16456431512514824, "tasks": { "OUC": 1398, "slab": 1420 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.70360015\n_cell_length_b 6.05198287\n_cell_length_c 31.64607257\n_cell_angle_alpha 86.74189335\n_cell_angle_beta 87.55179819\n_cell_angle_gamma 77.09325759\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru18\n_cell_volume 503.659691971\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.069445 0.597223 0.263889 1\n Ru Ru2 1 0.902778 0.763890 0.430556 1\n Ru Ru3 1 0.736112 0.930556 0.597222 1\n Ru Ru4 1 0.374999 0.958333 0.291667 1\n Ru Ru5 1 0.208333 0.124999 0.458333 1\n Ru Ru6 1 0.041666 0.291666 0.625000 1\n Ru Ru7 1 0.263889 0.736111 0.736111 1\n Ru Ru8 1 0.597222 0.402778 0.402778 1\n Ru Ru9 1 0.430556 0.569444 0.569444 1\n Ru Ru10 1 0.680556 0.319444 0.319444 1\n Ru Ru11 1 0.513889 0.486111 0.486111 1\n Ru Ru12 1 0.347222 0.652778 0.652778 1\n Ru Ru13 1 0.986112 0.680556 0.347222 1\n Ru Ru14 1 0.819445 0.847223 0.513889 1\n Ru Ru15 1 0.652778 0.013890 0.680556 1\n Ru Ru16 1 0.291666 0.041666 0.375000 1\n Ru Ru17 1 0.124999 0.208333 0.541667 1\n Ru Ru18 1 0.958333 0.374999 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.70360015\n_cell_length_b 6.05198287\n_cell_length_c 31.64607257\n_cell_angle_alpha 86.74189335\n_cell_angle_beta 87.55179819\n_cell_angle_gamma 77.09325759\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru18\n_cell_volume 503.659691971\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.065196 0.601726 0.267884 1\n Ru Ru2 1 0.902397 0.764566 0.430641 1\n Ru Ru3 1 0.735221 0.932323 0.597238 1\n Ru Ru4 1 0.378395 0.949102 0.294107 1\n Ru Ru5 1 0.208245 0.125264 0.458245 1\n Ru Ru6 1 0.041880 0.291405 0.624832 1\n Ru Ru7 1 0.268138 0.731608 0.732116 1\n Ru Ru8 1 0.598113 0.401011 0.402762 1\n Ru Ru9 1 0.430937 0.568768 0.569359 1\n Ru Ru10 1 0.681383 0.319283 0.317951 1\n Ru Ru11 1 0.514190 0.485915 0.485706 1\n Ru Ru12 1 0.347765 0.650794 0.653676 1\n Ru Ru13 1 0.985569 0.682540 0.346324 1\n Ru Ru14 1 0.819144 0.847419 0.514294 1\n Ru Ru15 1 0.651951 0.014051 0.682049 1\n Ru Ru16 1 0.291452 0.041927 0.375168 1\n Ru Ru17 1 0.125087 0.208068 0.541755 1\n Ru Ru18 1 0.954937 0.384230 0.705893 1\n", "surface_energy": 2.7219539986051107, "surface_energy_EV_PER_ANG2": 0.16989101367237022, "tasks": { "OUC": 2153, "slab": 2246 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.70501719\n_cell_length_b 4.68522844\n_cell_length_c 27.71818524\n_cell_angle_alpha 88.38566997\n_cell_angle_beta 87.20314088\n_cell_angle_gamma 73.22134060\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru15\n_cell_volume 335.897329173\n_cell_formula_units_Z 15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.291667 0.125000 0.291667 1\n Ru Ru2 1 0.875000 0.041667 0.208333 1\n Ru Ru3 1 0.583333 0.583333 0.250000 1\n Ru Ru4 1 0.416667 0.750000 0.416667 1\n Ru Ru5 1 0.000000 0.666667 0.333333 1\n Ru Ru6 1 0.708333 0.208333 0.375000 1\n Ru Ru7 1 0.541667 0.375000 0.541667 1\n Ru Ru8 1 0.125000 0.291667 0.458333 1\n Ru Ru9 1 0.833333 0.833333 0.500000 1\n Ru Ru10 1 0.666667 0.000000 0.666667 1\n Ru Ru11 1 0.250000 0.916667 0.583333 1\n Ru Ru12 1 0.958333 0.458333 0.625000 1\n Ru Ru13 1 0.791667 0.625000 0.791667 1\n Ru Ru14 1 0.375000 0.541667 0.708333 1\n Ru Ru15 1 0.083333 0.083333 0.750000 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.70501719\n_cell_length_b 4.68522844\n_cell_length_c 27.71818524\n_cell_angle_alpha 88.38566997\n_cell_angle_beta 87.20314088\n_cell_angle_gamma 73.22134060\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru15\n_cell_volume 335.897329173\n_cell_formula_units_Z 15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.291060 0.126849 0.291033 1\n Ru Ru2 1 0.875113 0.036119 0.213655 1\n Ru Ru3 1 0.580616 0.588608 0.250159 1\n Ru Ru4 1 0.416567 0.750411 0.416456 1\n Ru Ru5 1 0.001962 0.663175 0.332900 1\n Ru Ru6 1 0.707768 0.208900 0.375562 1\n Ru Ru7 1 0.541774 0.374540 0.541913 1\n Ru Ru8 1 0.124893 0.292127 0.458087 1\n Ru Ru9 1 0.833333 0.833333 0.500000 1\n Ru Ru10 1 0.664705 0.003492 0.667100 1\n Ru Ru11 1 0.250100 0.916256 0.583544 1\n Ru Ru12 1 0.958898 0.457766 0.624438 1\n Ru Ru13 1 0.791554 0.630548 0.786345 1\n Ru Ru14 1 0.375607 0.539818 0.708967 1\n Ru Ru15 1 0.086050 0.078058 0.749841 1\n", "surface_energy": 2.9201081039004695, "surface_energy_EV_PER_ANG2": 0.18225882070703056, "tasks": { "OUC": 2144, "slab": 2242 } }, { "area_fraction": 0.969820912633526, "initial_structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.70442464\n_cell_length_b 2.70442464\n_cell_length_c 26.50308628\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru6\n_cell_volume 167.871452999\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.333334 0.666668 0.375000 1\n Ru Ru2 1 0.666666 0.333332 0.291667 1\n Ru Ru3 1 0.666666 0.333332 0.458333 1\n Ru Ru4 1 0.333334 0.666668 0.625000 1\n Ru Ru5 1 0.000000 0.000000 0.541667 1\n Ru Ru6 1 0.000000 0.000000 0.708333 1\n", "is_reconstructed": true, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.70442464\n_cell_length_b 2.70442464\n_cell_length_c 26.50308628\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru6\n_cell_volume 167.871452999\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.333334 0.666668 0.375441 1\n Ru Ru2 1 0.666666 0.333332 0.296904 1\n Ru Ru3 1 0.666666 0.333332 0.456901 1\n Ru Ru4 1 0.333334 0.666668 0.624559 1\n Ru Ru5 1 0.000000 0.000000 0.543099 1\n Ru Ru6 1 0.000000 0.000000 0.703096 1\n", "surface_energy": 1.9602873914070194, "surface_energy_EV_PER_ANG2": 0.12235152107124944, "tasks": { "OUC": 1391, "slab": 2037 } } ], "weighted_surface_energy": 1.9902165809163659, "weighted_surface_energy_EV_PER_ANG2": 0.12421955423666703 }, { "e_above_hull": 0, "material_id": "mp-122", "polymorph": 0, "pretty_formula": "Ba", "shape_factor": 5.1488565238638575, "spacegroup": { "number": 229, "symbol": "Im-3m" }, "surface_anisotropy": 0.01763155423008937, "surfaces": [ { "area_fraction": 0.04793712765004218, "initial_structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03030000\n_cell_length_b 18.13700458\n_cell_length_c 36.27400916\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba26\n_cell_volume 3309.44377837\n_cell_formula_units_Z 26\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.000000 0.384615 0.461538 1\n Ba Ba2 1 0.000000 0.153846 0.384615 1\n Ba Ba3 1 0.000000 0.769231 0.423077 1\n Ba Ba4 1 0.000000 0.538462 0.346154 1\n Ba Ba5 1 0.000000 0.307692 0.269231 1\n Ba Ba6 1 0.000000 0.076923 0.192307 1\n Ba Ba7 1 0.000000 0.923077 0.307693 1\n Ba Ba8 1 0.000000 0.692308 0.230769 1\n Ba Ba9 1 0.000000 0.461538 0.153846 1\n Ba Ba10 1 0.000000 0.230769 0.076923 1\n Ba Ba11 1 0.000000 0.000000 0.000000 1\n Ba Ba12 1 0.000000 0.846154 0.115385 1\n Ba Ba13 1 0.000000 0.615385 0.038462 1\n Ba Ba14 1 0.500000 0.346154 0.365385 1\n Ba Ba15 1 0.500000 0.115385 0.288462 1\n Ba Ba16 1 0.500000 0.730769 0.326923 1\n Ba Ba17 1 0.500000 0.500000 0.250000 1\n Ba Ba18 1 0.500000 0.269231 0.173077 1\n Ba Ba19 1 0.500000 0.038462 0.096154 1\n Ba Ba20 1 0.500000 0.884615 0.211538 1\n Ba Ba21 1 0.500000 0.653846 0.134615 1\n Ba Ba22 1 0.500000 0.423077 0.057693 1\n Ba Ba23 1 0.500000 0.192308 0.480769 1\n Ba Ba24 1 0.500000 0.961538 0.403846 1\n Ba Ba25 1 0.500000 0.807692 0.019231 1\n Ba Ba26 1 0.500000 0.576923 0.442307 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03030000\n_cell_length_b 18.13700458\n_cell_length_c 36.27400916\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba26\n_cell_volume 3309.44377837\n_cell_formula_units_Z 26\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 1.000000 0.376184 0.460145 1\n Ba Ba2 1 0.000001 0.163820 0.381080 1\n Ba Ba3 1 0.000001 0.772218 0.421941 1\n Ba Ba4 1 0.000001 0.540341 0.346446 1\n Ba Ba5 1 0.000000 0.306185 0.268893 1\n Ba Ba6 1 0.000001 0.080415 0.192180 1\n Ba Ba7 1 0.999998 0.919803 0.308256 1\n Ba Ba8 1 0.000001 0.692464 0.231107 1\n Ba Ba9 1 1.000000 0.462220 0.152900 1\n Ba Ba10 1 1.000000 0.220222 0.078679 1\n Ba Ba11 1 1.000000 0.016543 0.003141 1\n Ba Ba12 1 0.000000 0.841898 0.115620 1\n Ba Ba13 1 1.000000 0.617417 0.039887 1\n Ba Ba14 1 0.500000 0.350396 0.365114 1\n Ba Ba15 1 0.500000 0.111867 0.288601 1\n Ba Ba16 1 0.499999 0.730069 0.327899 1\n Ba Ba17 1 0.500000 0.499737 0.249696 1\n Ba Ba18 1 0.500000 0.272567 0.172490 1\n Ba Ba19 1 0.500000 0.028584 0.099690 1\n Ba Ba20 1 0.500000 0.886117 0.211861 1\n Ba Ba21 1 0.500000 0.652068 0.134305 1\n Ba Ba22 1 0.500000 0.420133 0.058883 1\n Ba Ba23 1 0.500000 0.175686 0.477634 1\n Ba Ba24 1 0.500001 0.972118 0.402086 1\n Ba Ba25 1 0.500000 0.816085 0.020618 1\n Ba Ba26 1 0.500000 0.574843 0.440847 1\n", "surface_energy": 0.33171933641925994, "surface_energy_EV_PER_ANG2": 0.020704293440621798, "tasks": { "OUC": 704, "slab": 770 } }, { "area_fraction": 0.7379720202436256, "initial_structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35759680\n_cell_length_b 4.35759680\n_cell_length_c 28.45301521\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.41039221\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba4\n_cell_volume 509.575876747\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.500000 0.500000 0.875000 1\n Ba Ba2 1 0.000000 0.000000 0.000000 1\n Ba Ba3 1 0.500000 0.500000 0.625000 1\n Ba Ba4 1 0.000000 0.000000 0.750000 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35759680\n_cell_length_b 4.35759680\n_cell_length_c 28.45301521\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.41039221\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba4\n_cell_volume 509.575876747\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.500000 0.500000 0.875648 1\n Ba Ba2 1 0.000000 0.000000 0.998030 1\n Ba Ba3 1 0.500000 0.500000 0.626970 1\n Ba Ba4 1 0.000000 0.000000 0.749352 1\n", "surface_energy": 0.3116239798366347, "surface_energy_EV_PER_ANG2": 0.019450039878041576, "tasks": { "OUC": 363, "slab": 364 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03030000\n_cell_length_b 8.34180884\n_cell_length_c 31.81441063\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.54840061\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba10\n_cell_volume 1272.86299168\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.700000 0.400000 0.450000 1\n Ba Ba2 1 0.400000 0.800000 0.400000 1\n Ba Ba3 1 0.100000 0.200000 0.350000 1\n Ba Ba4 1 0.800000 0.600000 0.300000 1\n Ba Ba5 1 0.500000 0.000000 0.250000 1\n Ba Ba6 1 0.200000 0.400000 0.200000 1\n Ba Ba7 1 0.900000 0.800000 0.150000 1\n Ba Ba8 1 0.600000 0.200000 0.100000 1\n Ba Ba9 1 0.300000 0.600000 0.050000 1\n Ba Ba10 1 0.000000 0.000000 0.000000 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03030000\n_cell_length_b 8.34180884\n_cell_length_c 31.81441063\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.54840061\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba10\n_cell_volume 1272.86299168\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.688735 0.377471 0.447581 1\n Ba Ba2 1 0.406678 0.813356 0.401492 1\n Ba Ba3 1 0.103243 0.206487 0.345755 1\n Ba Ba4 1 0.802083 0.604166 0.302329 1\n Ba Ba5 1 0.497847 0.995693 0.249026 1\n Ba Ba6 1 0.202153 0.404307 0.200974 1\n Ba Ba7 1 0.897917 0.795834 0.147671 1\n Ba Ba8 1 0.596757 0.193513 0.104245 1\n Ba Ba9 1 0.293322 0.586644 0.048508 1\n Ba Ba10 1 0.011265 0.022529 0.002419 1\n", "surface_energy": 0.34789791764393985, "surface_energy_EV_PER_ANG2": 0.02171408110251843, "tasks": { "OUC": 689, "slab": 701 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03030000\n_cell_length_b 11.24809275\n_cell_length_c 22.49618549\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba10\n_cell_volume 1272.86299168\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.000000 0.600000 0.400000 1\n Ba Ba2 1 0.000000 0.200000 0.300000 1\n Ba Ba3 1 0.000000 0.800000 0.200000 1\n Ba Ba4 1 0.000000 0.400000 0.100000 1\n Ba Ba5 1 0.000000 0.000000 0.000000 1\n Ba Ba6 1 0.500000 0.500000 0.250000 1\n Ba Ba7 1 0.500000 0.100000 0.150000 1\n Ba Ba8 1 0.500000 0.700000 0.050000 1\n Ba Ba9 1 0.500000 0.300000 0.450000 1\n Ba Ba10 1 0.500000 0.900000 0.350000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03030000\n_cell_length_b 11.24809275\n_cell_length_c 22.49618549\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba10\n_cell_volume 1272.86299168\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.000000 0.590491 0.397984 1\n Ba Ba2 1 0.000000 0.215944 0.293661 1\n Ba Ba3 1 0.000000 0.793752 0.200159 1\n Ba Ba4 1 0.000000 0.388015 0.102255 1\n Ba Ba5 1 0.000000 0.024156 0.003481 1\n Ba Ba6 1 0.500000 0.506248 0.249841 1\n Ba Ba7 1 0.500000 0.084056 0.156339 1\n Ba Ba8 1 0.500000 0.709509 0.052016 1\n Ba Ba9 1 0.500000 0.275844 0.446519 1\n Ba Ba10 1 0.500000 0.911985 0.347745 1\n", "surface_energy": 0.3394814232468799, "surface_energy_EV_PER_ANG2": 0.021188764816711583, "tasks": { "OUC": 360, "slab": 362 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.11111764\n_cell_length_b 8.33727140\n_cell_length_c 47.18065237\n_cell_angle_alpha 89.99668939\n_cell_angle_beta 90.00623403\n_cell_angle_gamma 89.99839175\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba22\n_cell_volume 2797.21430699\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.499998 0.272731 0.738636 1\n Ba Ba2 1 0.499998 0.818181 0.693181 1\n Ba Ba3 1 0.999997 0.545453 0.715909 1\n Ba Ba4 1 0.999995 0.090911 0.670455 1\n Ba Ba5 1 0.999995 0.636365 0.625000 1\n Ba Ba6 1 0.500003 0.454547 0.556818 1\n Ba Ba7 1 0.000000 0.000000 0.261364 1\n Ba Ba8 1 0.500005 0.363635 0.647727 1\n Ba Ba9 1 0.500005 0.909089 0.602273 1\n Ba Ba10 1 0.000002 0.181819 0.579546 1\n Ba Ba11 1 0.000002 0.727269 0.534091 1\n Ba Ba12 1 0.999998 0.272731 0.488636 1\n Ba Ba13 1 0.999998 0.818181 0.443181 1\n Ba Ba14 1 0.499995 0.090911 0.420455 1\n Ba Ba15 1 0.499995 0.636365 0.375000 1\n Ba Ba16 1 0.500000 0.000000 0.511364 1\n Ba Ba17 1 0.499997 0.545453 0.465909 1\n Ba Ba18 1 0.000005 0.363635 0.397727 1\n Ba Ba19 1 0.000005 0.909089 0.352273 1\n Ba Ba20 1 0.000003 0.454547 0.306818 1\n Ba Ba21 1 0.500002 0.181819 0.329546 1\n Ba Ba22 1 0.500002 0.727269 0.284091 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.11111764\n_cell_length_b 8.33727140\n_cell_length_c 47.18065237\n_cell_angle_alpha 89.99668939\n_cell_angle_beta 90.00623403\n_cell_angle_gamma 89.99839175\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba22\n_cell_volume 2797.21430699\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.500066 0.251200 0.736125 1\n Ba Ba2 1 0.500021 0.799843 0.686361 1\n Ba Ba3 1 0.000042 0.574607 0.717287 1\n Ba Ba4 1 0.000018 0.100587 0.674737 1\n Ba Ba5 1 0.000003 0.643538 0.626466 1\n Ba Ba6 1 0.500001 0.451511 0.556631 1\n Ba Ba7 1 0.999943 0.021335 0.263879 1\n Ba Ba8 1 0.500012 0.351692 0.647776 1\n Ba Ba9 1 0.500005 0.911453 0.599213 1\n Ba Ba10 1 0.000006 0.184357 0.580788 1\n Ba Ba11 1 0.000004 0.730303 0.534658 1\n Ba Ba12 1 0.999990 0.273350 0.489986 1\n Ba Ba13 1 0.000005 0.821359 0.443377 1\n Ba Ba14 1 0.499997 0.088306 0.419222 1\n Ba Ba15 1 0.499988 0.629190 0.373530 1\n Ba Ba16 1 0.500000 0.999327 0.510022 1\n Ba Ba17 1 0.500000 0.542515 0.465324 1\n Ba Ba18 1 0.999999 0.361411 0.400791 1\n Ba Ba19 1 0.999994 0.920947 0.352242 1\n Ba Ba20 1 0.999985 0.472880 0.313615 1\n Ba Ba21 1 0.499975 0.172154 0.325252 1\n Ba Ba22 1 0.499946 0.698136 0.282717 1\n", "surface_energy": 0.3809214629661693, "surface_energy_EV_PER_ANG2": 0.02377524877571354, "tasks": { "OUC": 752, "slab": 2272 } }, { "area_fraction": 0.21409085210633216, "initial_structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03030000\n_cell_length_b 5.03030000\n_cell_length_c 20.12120000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba4\n_cell_volume 509.145196673\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.000000 0.000000 0.000000 1\n Ba Ba2 1 0.500000 0.500000 0.125000 1\n Ba Ba3 1 0.000000 0.000000 0.250000 1\n Ba Ba4 1 0.500000 0.500000 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03030000\n_cell_length_b 5.03030000\n_cell_length_c 20.12120000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba4\n_cell_volume 509.145196673\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.000000 0.000000 0.998482 1\n Ba Ba2 1 0.500000 0.500000 0.129504 1\n Ba Ba3 1 0.000000 0.000000 0.245496 1\n Ba Ba4 1 0.500000 0.500000 0.376518 1\n", "surface_energy": 0.32150707382633037, "surface_energy_EV_PER_ANG2": 0.020066894114736666, "tasks": { "OUC": 1670, "slab": 359 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35448024\n_cell_length_b 7.10918723\n_cell_length_c 24.63587338\n_cell_angle_alpha 90.00000493\n_cell_angle_beta 89.99198865\n_cell_angle_gamma 89.99998139\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba6\n_cell_volume 762.648175254\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.000000 0.000000 0.000000 1\n Ba Ba2 1 0.333329 0.500000 0.916666 1\n Ba Ba3 1 0.666671 0.000000 0.833334 1\n Ba Ba4 1 0.000000 0.500000 0.750000 1\n Ba Ba5 1 0.333329 0.000000 0.666666 1\n Ba Ba6 1 0.666671 0.500000 0.583334 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35448024\n_cell_length_b 7.10918723\n_cell_length_c 24.63587338\n_cell_angle_alpha 90.00000493\n_cell_angle_beta 89.99198865\n_cell_angle_gamma 89.99998139\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba6\n_cell_volume 762.648175254\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.953271 0.000000 0.993949 1\n Ba Ba2 1 0.386238 0.500000 0.916763 1\n Ba Ba3 1 0.652618 0.000000 0.831134 1\n Ba Ba4 1 0.014017 0.500000 0.752191 1\n Ba Ba5 1 0.280520 0.000000 0.666576 1\n Ba Ba6 1 0.713336 0.500000 0.589387 1\n", "surface_energy": 0.3736441423966796, "surface_energy_EV_PER_ANG2": 0.023321034131012355, "tasks": { "OUC": 368, "slab": 369 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35369342\n_cell_length_b 10.95818682\n_cell_length_c 24.63419632\n_cell_angle_alpha 79.18325267\n_cell_angle_beta 89.97341363\n_cell_angle_gamma 82.38032997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba9\n_cell_volume 1143.82801711\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.444444 0.000000 0.611111 1\n Ba Ba2 1 0.888889 0.666667 0.722222 1\n Ba Ba3 1 0.666666 0.333333 0.666667 1\n Ba Ba4 1 0.777778 0.000000 0.444444 1\n Ba Ba5 1 0.222222 0.666667 0.555556 1\n Ba Ba6 1 0.000000 0.333333 0.500000 1\n Ba Ba7 1 0.111111 0.000000 0.277778 1\n Ba Ba8 1 0.555556 0.666667 0.388889 1\n Ba Ba9 1 0.333333 0.333333 0.333333 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35369342\n_cell_length_b 10.95818682\n_cell_length_c 24.63419632\n_cell_angle_alpha 79.18325267\n_cell_angle_beta 89.97341363\n_cell_angle_gamma 82.38032997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba9\n_cell_volume 1143.82801711\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.394432 0.000128 0.608086 1\n Ba Ba2 1 0.934968 0.669732 0.716953 1\n Ba Ba3 1 0.656036 0.334527 0.666060 1\n Ba Ba4 1 0.779892 0.002322 0.444580 1\n Ba Ba5 1 0.220113 0.664345 0.555421 1\n Ba Ba6 1 0.999986 0.333335 0.500001 1\n Ba Ba7 1 0.065055 0.996931 0.283039 1\n Ba Ba8 1 0.605559 0.666538 0.391917 1\n Ba Ba9 1 0.343956 0.332143 0.333944 1\n", "surface_energy": 0.35866518312201834, "surface_energy_EV_PER_ANG2": 0.0223861209854436, "tasks": { "OUC": 2736, "slab": 2737 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.11403257\n_cell_length_b 11.24873612\n_cell_length_c 30.16285478\n_cell_angle_alpha 89.99231145\n_cell_angle_beta 90.01479967\n_cell_angle_gamma 71.54000628\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba18\n_cell_volume 2289.54890695\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.777781 0.444445 0.055556 1\n Ba Ba2 1 0.555557 0.888888 0.111110 1\n Ba Ba3 1 0.000000 0.000000 0.000000 1\n Ba Ba4 1 0.333332 0.333334 0.166666 1\n Ba Ba5 1 0.111112 0.777780 0.222221 1\n Ba Ba6 1 0.888888 0.222220 0.277779 1\n Ba Ba7 1 0.666668 0.666666 0.333334 1\n Ba Ba8 1 0.444443 0.111112 0.388890 1\n Ba Ba9 1 0.222219 0.555555 0.444444 1\n Ba Ba10 1 0.722219 0.555555 0.194444 1\n Ba Ba11 1 0.500000 0.000000 0.250000 1\n Ba Ba12 1 0.944443 0.111112 0.138890 1\n Ba Ba13 1 0.277781 0.444445 0.305556 1\n Ba Ba14 1 0.055557 0.888888 0.361110 1\n Ba Ba15 1 0.833332 0.333334 0.416666 1\n Ba Ba16 1 0.611112 0.777780 0.472221 1\n Ba Ba17 1 0.388888 0.222220 0.027779 1\n Ba Ba18 1 0.166668 0.666666 0.083334 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.11403257\n_cell_length_b 11.24873612\n_cell_length_c 30.16285478\n_cell_angle_alpha 89.99231145\n_cell_angle_beta 90.01479967\n_cell_angle_gamma 71.54000628\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba18\n_cell_volume 2289.54890695\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.775836 0.449107 0.054642 1\n Ba Ba2 1 0.556520 0.887685 0.105918 1\n Ba Ba3 1 0.005923 0.989195 0.002130 1\n Ba Ba4 1 0.334182 0.331103 0.168458 1\n Ba Ba5 1 0.109083 0.782126 0.225667 1\n Ba Ba6 1 0.890964 0.218020 0.278533 1\n Ba Ba7 1 0.666162 0.667473 0.335734 1\n Ba Ba8 1 0.439524 0.120401 0.379309 1\n Ba Ba9 1 0.227253 0.544599 0.439320 1\n Ba Ba10 1 0.720078 0.559718 0.193686 1\n Ba Ba11 1 0.501931 0.995729 0.246569 1\n Ba Ba12 1 0.944800 0.110236 0.136496 1\n Ba Ba13 1 0.276800 0.446686 0.303744 1\n Ba Ba14 1 0.054668 0.890129 0.366344 1\n Ba Ba15 1 0.835390 0.328602 0.417569 1\n Ba Ba16 1 0.605309 0.788591 0.470073 1\n Ba Ba17 1 0.383989 0.233216 0.032891 1\n Ba Ba18 1 0.171588 0.657384 0.092919 1\n", "surface_energy": 0.37287470014617957, "surface_energy_EV_PER_ANG2": 0.02327300932090653, "tasks": { "OUC": 372, "slab": 373 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.11391848\n_cell_length_b 15.90720531\n_cell_length_c 43.85313871\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 77.07903362\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba38\n_cell_volume 4836.87936839\n_cell_formula_units_Z 38\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.842105 0.315789 0.026316 1\n Ba Ba2 1 0.684211 0.631579 0.052632 1\n Ba Ba3 1 0.526316 0.947368 0.078948 1\n Ba Ba4 1 0.000000 0.000000 0.000000 1\n Ba Ba5 1 0.368421 0.263158 0.105263 1\n Ba Ba6 1 0.210526 0.578947 0.131579 1\n Ba Ba7 1 0.052632 0.894737 0.157895 1\n Ba Ba8 1 0.894737 0.210526 0.184210 1\n Ba Ba9 1 0.736842 0.526316 0.210527 1\n Ba Ba10 1 0.578947 0.842105 0.236842 1\n Ba Ba11 1 0.421053 0.157895 0.263158 1\n Ba Ba12 1 0.263158 0.473684 0.289473 1\n Ba Ba13 1 0.105263 0.789474 0.315790 1\n Ba Ba14 1 0.947368 0.105263 0.342105 1\n Ba Ba15 1 0.789474 0.421053 0.368421 1\n Ba Ba16 1 0.631579 0.736842 0.394737 1\n Ba Ba17 1 0.473684 0.052632 0.421052 1\n Ba Ba18 1 0.315789 0.368421 0.447368 1\n Ba Ba19 1 0.157895 0.684211 0.473684 1\n Ba Ba20 1 0.789474 0.421053 0.118421 1\n Ba Ba21 1 0.631579 0.736842 0.144737 1\n Ba Ba22 1 0.473684 0.052632 0.171052 1\n Ba Ba23 1 0.947368 0.105263 0.092105 1\n Ba Ba24 1 0.315789 0.368421 0.197368 1\n Ba Ba25 1 0.157895 0.684211 0.223684 1\n Ba Ba26 1 0.000000 0.000000 0.250000 1\n Ba Ba27 1 0.842105 0.315789 0.276316 1\n Ba Ba28 1 0.684211 0.631579 0.302632 1\n Ba Ba29 1 0.526316 0.947368 0.328948 1\n Ba Ba30 1 0.368421 0.263158 0.355263 1\n Ba Ba31 1 0.210526 0.578947 0.381579 1\n Ba Ba32 1 0.052632 0.894737 0.407895 1\n Ba Ba33 1 0.894737 0.210526 0.434210 1\n Ba Ba34 1 0.736842 0.526316 0.460527 1\n Ba Ba35 1 0.578947 0.842105 0.486842 1\n Ba Ba36 1 0.421053 0.157895 0.013158 1\n Ba Ba37 1 0.263158 0.473684 0.039473 1\n Ba Ba38 1 0.105263 0.789474 0.065790 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.11391848\n_cell_length_b 15.90720531\n_cell_length_c 43.85313871\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 77.07903362\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba38\n_cell_volume 4836.87936839\n_cell_formula_units_Z 38\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.842299 0.315532 0.027235 1\n Ba Ba2 1 0.683550 0.633285 0.050845 1\n Ba Ba3 1 0.527085 0.945442 0.074756 1\n Ba Ba4 1 0.002410 0.995079 0.001913 1\n Ba Ba5 1 0.367783 0.263854 0.105886 1\n Ba Ba6 1 0.211017 0.577096 0.132427 1\n Ba Ba7 1 0.051560 0.896485 0.159605 1\n Ba Ba8 1 0.894531 0.210558 0.184087 1\n Ba Ba9 1 0.736869 0.526319 0.210159 1\n Ba Ba10 1 0.578821 0.842202 0.236181 1\n Ba Ba11 1 0.421324 0.157789 0.262525 1\n Ba Ba12 1 0.263049 0.473930 0.289141 1\n Ba Ba13 1 0.105204 0.790219 0.316722 1\n Ba Ba14 1 0.948366 0.103656 0.343870 1\n Ba Ba15 1 0.791240 0.418606 0.369612 1\n Ba Ba16 1 0.630622 0.738954 0.396073 1\n Ba Ba17 1 0.471094 0.057721 0.415172 1\n Ba Ba18 1 0.314804 0.370193 0.445383 1\n Ba Ba19 1 0.162568 0.674773 0.471016 1\n Ba Ba20 1 0.787740 0.423504 0.117232 1\n Ba Ba21 1 0.630617 0.738436 0.142982 1\n Ba Ba22 1 0.473693 0.051894 0.170124 1\n Ba Ba23 1 0.948257 0.103143 0.090768 1\n Ba Ba24 1 0.315942 0.368185 0.197703 1\n Ba Ba25 1 0.157670 0.684373 0.224307 1\n Ba Ba26 1 0.000177 0.999921 0.250657 1\n Ba Ba27 1 0.842169 0.315795 0.276689 1\n Ba Ba28 1 0.684394 0.631553 0.302759 1\n Ba Ba29 1 0.527378 0.945608 0.327243 1\n Ba Ba30 1 0.367973 0.264970 0.354419 1\n Ba Ba31 1 0.211206 0.578265 0.380939 1\n Ba Ba32 1 0.051756 0.896695 0.412091 1\n Ba Ba33 1 0.895460 0.208792 0.436007 1\n Ba Ba34 1 0.736748 0.526550 0.459619 1\n Ba Ba35 1 0.576329 0.847007 0.484934 1\n Ba Ba36 1 0.416333 0.167324 0.015808 1\n Ba Ba37 1 0.264209 0.471937 0.041452 1\n Ba Ba38 1 0.107754 0.784355 0.071658 1\n", "surface_energy": 0.35687827806060796, "surface_energy_EV_PER_ANG2": 0.022274591138732425, "tasks": { "OUC": 711, "slab": 763 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.11391848\n_cell_length_b 12.32166825\n_cell_length_c 33.36723537\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.77865488\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba22\n_cell_volume 2800.2985817\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.000000 0.000000 0.000000 1\n Ba Ba2 1 0.636364 0.272727 0.045455 1\n Ba Ba3 1 0.272727 0.545455 0.090909 1\n Ba Ba4 1 0.909091 0.818182 0.136364 1\n Ba Ba5 1 0.545455 0.090909 0.181818 1\n Ba Ba6 1 0.181818 0.363637 0.227273 1\n Ba Ba7 1 0.818182 0.636363 0.272727 1\n Ba Ba8 1 0.454545 0.909091 0.318182 1\n Ba Ba9 1 0.090909 0.181818 0.363636 1\n Ba Ba10 1 0.727273 0.454545 0.409091 1\n Ba Ba11 1 0.363636 0.727273 0.454545 1\n Ba Ba12 1 0.090909 0.181818 0.113636 1\n Ba Ba13 1 0.727273 0.454545 0.159091 1\n Ba Ba14 1 0.363636 0.727273 0.204545 1\n Ba Ba15 1 0.000000 0.000000 0.250000 1\n Ba Ba16 1 0.636364 0.272727 0.295455 1\n Ba Ba17 1 0.272727 0.545455 0.340909 1\n Ba Ba18 1 0.909091 0.818182 0.386364 1\n Ba Ba19 1 0.545455 0.090909 0.431818 1\n Ba Ba20 1 0.181818 0.363637 0.477273 1\n Ba Ba21 1 0.818182 0.636363 0.022727 1\n Ba Ba22 1 0.454545 0.909091 0.068182 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.11391848\n_cell_length_b 12.32166825\n_cell_length_c 33.36723537\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.77865488\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba22\n_cell_volume 2800.2985817\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.019662 0.039727 0.004839 1\n Ba Ba2 1 0.632800 0.265718 0.049118 1\n Ba Ba3 1 0.261387 0.523492 0.089185 1\n Ba Ba4 1 0.908643 0.817396 0.135304 1\n Ba Ba5 1 0.545262 0.090158 0.181764 1\n Ba Ba6 1 0.182532 0.365436 0.227922 1\n Ba Ba7 1 0.819576 0.638857 0.274515 1\n Ba Ba8 1 0.453246 0.906083 0.317763 1\n Ba Ba9 1 0.094626 0.189727 0.357132 1\n Ba Ba10 1 0.735033 0.469503 0.409107 1\n Ba Ba11 1 0.354053 0.707574 0.455125 1\n Ba Ba12 1 0.087222 0.173855 0.120122 1\n Ba Ba13 1 0.728471 0.457628 0.159516 1\n Ba Ba14 1 0.362424 0.724783 0.202744 1\n Ba Ba15 1 0.999161 0.998155 0.249358 1\n Ba Ba16 1 0.636637 0.273539 0.295533 1\n Ba Ba17 1 0.273347 0.546300 0.341947 1\n Ba Ba18 1 0.920342 0.840089 0.388077 1\n Ba Ba19 1 0.549047 0.097852 0.428177 1\n Ba Ba20 1 0.161978 0.323885 0.472434 1\n Ba Ba21 1 0.827802 0.656096 0.022157 1\n Ba Ba22 1 0.446748 0.894145 0.068163 1\n", "surface_energy": 0.3658249840959693, "surface_energy_EV_PER_ANG2": 0.022833000633586186, "tasks": { "OUC": 728, "slab": 764 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.11391848\n_cell_length_b 7.11391848\n_cell_length_c 34.85094071\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba12\n_cell_volume 1527.43559002\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.666667 0.666667 0.083333 1\n Ba Ba2 1 0.000000 0.000000 0.000000 1\n Ba Ba3 1 0.333333 0.333333 0.166667 1\n Ba Ba4 1 0.666667 0.666667 0.208333 1\n Ba Ba5 1 0.000000 0.000000 0.125000 1\n Ba Ba6 1 0.333333 0.333333 0.041667 1\n Ba Ba7 1 0.666667 0.666667 0.333333 1\n Ba Ba8 1 0.000000 0.000000 0.250000 1\n Ba Ba9 1 0.333333 0.333333 0.416667 1\n Ba Ba10 1 0.666667 0.666667 0.458333 1\n Ba Ba11 1 0.000000 0.000000 0.375000 1\n Ba Ba12 1 0.333333 0.333333 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ba\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.11391848\n_cell_length_b 7.11391848\n_cell_length_c 34.85094071\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba\n_chemical_formula_sum Ba12\n_cell_volume 1527.43559002\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.666667 0.666667 0.078444 1\n Ba Ba2 1 0.000000 0.000000 0.999162 1\n Ba Ba3 1 0.333333 0.333333 0.168888 1\n Ba Ba4 1 0.666667 0.666667 0.208029 1\n Ba Ba5 1 0.000000 0.000000 0.122645 1\n Ba Ba6 1 0.333333 0.333333 0.049475 1\n Ba Ba7 1 0.666667 0.666667 0.335688 1\n Ba Ba8 1 0.000000 0.000000 0.250304 1\n Ba Ba9 1 0.333333 0.333333 0.408859 1\n Ba Ba10 1 0.666667 0.666667 0.459171 1\n Ba Ba11 1 0.000000 0.000000 0.379889 1\n Ba Ba12 1 0.333333 0.333333 0.289446 1\n", "surface_energy": 0.38667336690035103, "surface_energy_EV_PER_ANG2": 0.024134254398301212, "tasks": { "OUC": 367, "slab": 370 } } ], "weighted_surface_energy": 0.31470317352401006, "weighted_surface_energy_EV_PER_ANG2": 0.01964222804033596 }, { "e_above_hull": 0, "material_id": "mp-126", "polymorph": 0, "pretty_formula": "Pt", "shape_factor": 5.096771454567307, "spacegroup": { "number": 225, "symbol": "Fm-3m" }, "surface_anisotropy": 0.06654398780599813, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97409700\n_cell_length_b 7.44602917\n_cell_length_c 22.30490322\n_cell_angle_alpha 81.73759981\n_cell_angle_beta 84.88898693\n_cell_angle_gamma 74.52248315\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt\n_chemical_formula_sum Pt20\n_cell_volume 628.600163248\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.400000 0.762500 0.437500 1\n Pt Pt2 1 0.200000 0.262500 0.337500 1\n Pt Pt3 1 0.000000 0.512500 0.487500 1\n Pt Pt4 1 0.800000 0.012500 0.387500 1\n Pt Pt5 1 0.600000 0.512500 0.287500 1\n Pt Pt6 1 0.000000 0.637500 0.362500 1\n Pt Pt7 1 0.800000 0.137500 0.262500 1\n Pt Pt8 1 0.600000 0.387500 0.412500 1\n Pt Pt9 1 0.400000 0.887500 0.312500 1\n Pt Pt10 1 0.200000 0.137500 0.462500 1\n Pt Pt11 1 0.400000 0.512500 0.687500 1\n Pt Pt12 1 0.200000 0.012500 0.587500 1\n Pt Pt13 1 0.000000 0.262500 0.737500 1\n Pt Pt14 1 0.800000 0.762500 0.637500 1\n Pt Pt15 1 0.600000 0.262500 0.537500 1\n Pt Pt16 1 0.000000 0.387500 0.612500 1\n Pt Pt17 1 0.800000 0.887500 0.512500 1\n Pt Pt18 1 0.600000 0.137500 0.662500 1\n Pt Pt19 1 0.400000 0.637500 0.562500 1\n Pt Pt20 1 0.200000 0.887500 0.712500 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97409700\n_cell_length_b 7.44602917\n_cell_length_c 22.30490322\n_cell_angle_alpha 81.73759981\n_cell_angle_beta 84.88898693\n_cell_angle_gamma 74.52248315\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt\n_chemical_formula_sum Pt20\n_cell_volume 628.600163248\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.402876 0.758063 0.436185 1\n Pt Pt2 1 0.197987 0.268903 0.335123 1\n Pt Pt3 1 0.998957 0.515326 0.486760 1\n Pt Pt4 1 0.798473 0.012094 0.390960 1\n Pt Pt5 1 0.596811 0.512674 0.293704 1\n Pt Pt6 1 0.995097 0.652615 0.357191 1\n Pt Pt7 1 0.797975 0.131513 0.272537 1\n Pt Pt8 1 0.600090 0.386827 0.412992 1\n Pt Pt9 1 0.400732 0.889971 0.308564 1\n Pt Pt10 1 0.200323 0.135262 0.464091 1\n Pt Pt11 1 0.399268 0.510029 0.691436 1\n Pt Pt12 1 0.199910 0.013173 0.587008 1\n Pt Pt13 1 0.002025 0.268487 0.727463 1\n Pt Pt14 1 0.804903 0.747385 0.642809 1\n Pt Pt15 1 0.599676 0.264738 0.535909 1\n Pt Pt16 1 0.001527 0.387906 0.609040 1\n Pt Pt17 1 0.801043 0.884674 0.513240 1\n Pt Pt18 1 0.602013 0.131097 0.664877 1\n Pt Pt19 1 0.397124 0.641937 0.563815 1\n Pt Pt20 1 0.203189 0.887326 0.706296 1\n", "surface_energy": 1.8941642613464782, "surface_energy_EV_PER_ANG2": 0.11822443971758509, "tasks": { "OUC": 2146, "slab": 2248 } }, { "area_fraction": 0.04675757145080537, "initial_structure": "# generated using pymatgen\ndata_Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.81171819\n_cell_length_b 7.95260400\n_cell_length_c 22.49373988\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt\n_chemical_formula_sum Pt14\n_cell_volume 502.970850671\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.000000 0.000000 0.593750 1\n Pt Pt2 1 0.000000 0.500000 0.593750 1\n Pt Pt3 1 0.000000 0.500000 0.718750 1\n Pt Pt4 1 0.500000 0.250000 0.656250 1\n Pt Pt5 1 0.500000 0.750000 0.656250 1\n Pt Pt6 1 0.500000 0.250000 0.531250 1\n Pt Pt7 1 0.500000 0.750000 0.531250 1\n Pt Pt8 1 0.000000 0.000000 0.343750 1\n Pt Pt9 1 0.000000 0.500000 0.343750 1\n Pt Pt10 1 0.000000 0.000000 0.468750 1\n Pt Pt11 1 0.000000 0.500000 0.468750 1\n Pt Pt12 1 0.500000 0.250000 0.406250 1\n Pt Pt13 1 0.500000 0.750000 0.406250 1\n Pt Pt14 1 0.500000 0.250000 0.281250 1\n", "is_reconstructed": true, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.81171819\n_cell_length_b 7.95260400\n_cell_length_c 22.49373988\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt\n_chemical_formula_sum Pt14\n_cell_volume 502.970850671\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.000000 -0.010605 0.602391 1\n Pt Pt2 1 0.000000 0.500274 0.587211 1\n Pt Pt3 1 0.000000 0.491000 0.707123 1\n Pt Pt4 1 0.500000 0.237866 0.655633 1\n Pt Pt5 1 0.500000 0.746836 0.659788 1\n Pt Pt6 1 0.500000 0.238777 0.532796 1\n Pt Pt7 1 0.500000 0.757719 0.531117 1\n Pt Pt8 1 0.000000 0.003164 0.340212 1\n Pt Pt9 1 0.000000 0.512134 0.344367 1\n Pt Pt10 1 -0.000000 -0.007719 0.468883 1\n Pt Pt11 1 -0.000000 0.511223 0.467204 1\n Pt Pt12 1 0.500000 0.249726 0.412789 1\n Pt Pt13 1 0.500000 0.760605 0.397609 1\n Pt Pt14 1 0.500000 0.259000 0.292877 1\n", "surface_energy": 1.6806413246933838, "surface_energy_EV_PER_ANG2": 0.10489738563478822, "tasks": { "OUC": 213, "slab": 1748 } }, { "area_fraction": 0.0007617850542008874, "initial_structure": "# generated using pymatgen\ndata_Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97580500\n_cell_length_b 6.28729263\n_cell_length_c 22.66585260\n_cell_angle_alpha 93.17426749\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt\n_chemical_formula_sum Pt18\n_cell_volume 565.710155255\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.000000 0.986112 0.347222 1\n Pt Pt2 1 0.000000 0.374999 0.291667 1\n Pt Pt3 1 0.000000 0.597222 0.402778 1\n Pt Pt4 1 0.500000 0.680556 0.319444 1\n Pt Pt5 1 0.500000 0.069445 0.263889 1\n Pt Pt6 1 0.500000 0.291666 0.375000 1\n Pt Pt7 1 0.000000 0.819445 0.513889 1\n Pt Pt8 1 0.000000 0.208333 0.458333 1\n Pt Pt9 1 0.000000 0.430556 0.569444 1\n Pt Pt10 1 0.500000 0.513889 0.486111 1\n Pt Pt11 1 0.500000 0.902778 0.430556 1\n Pt Pt12 1 0.500000 0.124999 0.541667 1\n Pt Pt13 1 0.000000 0.652778 0.680556 1\n Pt Pt14 1 0.000000 0.041666 0.625000 1\n Pt Pt15 1 0.000000 0.263889 0.736111 1\n Pt Pt16 1 0.500000 0.347222 0.652778 1\n Pt Pt17 1 0.500000 0.736112 0.597222 1\n Pt Pt18 1 0.500000 0.958333 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97580500\n_cell_length_b 6.28729263\n_cell_length_c 22.66585260\n_cell_angle_alpha 93.17426749\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt\n_chemical_formula_sum Pt18\n_cell_volume 565.710155255\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.000000 0.960282 0.342843 1\n Pt Pt2 1 0.000000 0.364728 0.295759 1\n Pt Pt3 1 0.000000 0.598655 0.403722 1\n Pt Pt4 1 0.500000 0.660840 0.314413 1\n Pt Pt5 1 0.500000 0.073905 0.272883 1\n Pt Pt6 1 0.500000 0.293695 0.378487 1\n Pt Pt7 1 0.000000 0.821248 0.513403 1\n Pt Pt8 1 0.000000 0.203129 0.458064 1\n Pt Pt9 1 0.000000 0.433426 0.571727 1\n Pt Pt10 1 0.500000 0.512086 0.486597 1\n Pt Pt11 1 0.500000 0.899908 0.428273 1\n Pt Pt12 1 0.500000 0.130203 0.541936 1\n Pt Pt13 1 0.000000 0.672494 0.685587 1\n Pt Pt14 1 0.000000 0.039637 0.621513 1\n Pt Pt15 1 0.000000 0.259429 0.727117 1\n Pt Pt16 1 0.500000 0.373052 0.657157 1\n Pt Pt17 1 0.500000 0.734679 0.596278 1\n Pt Pt18 1 0.500000 0.968604 0.704241 1\n", "surface_energy": 1.8778328625336014, "surface_energy_EV_PER_ANG2": 0.11720511393161323, "tasks": { "OUC": 2142, "slab": 2678 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97630500\n_cell_length_b 4.87000488\n_cell_length_c 35.56555874\n_cell_angle_alpha 90.00000066\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09459553\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt\n_chemical_formula_sum Pt20\n_cell_volume 628.707926648\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.600000 0.200000 0.200000 1\n Pt Pt2 1 0.200000 0.400000 0.150000 1\n Pt Pt3 1 0.800000 0.600000 0.100000 1\n Pt Pt4 1 0.400000 0.800000 0.050000 1\n Pt Pt5 1 0.000000 0.000000 0.000000 1\n Pt Pt6 1 0.900000 0.800000 0.175000 1\n Pt Pt7 1 0.500000 0.000000 0.125000 1\n Pt Pt8 1 0.100000 0.200000 0.075000 1\n Pt Pt9 1 0.700000 0.400000 0.025000 1\n Pt Pt10 1 0.300000 0.600000 0.225000 1\n Pt Pt11 1 0.600000 0.200000 0.450000 1\n Pt Pt12 1 0.200000 0.400000 0.400000 1\n Pt Pt13 1 0.800000 0.600000 0.350000 1\n Pt Pt14 1 0.400000 0.800000 0.300000 1\n Pt Pt15 1 0.000000 0.000000 0.250000 1\n Pt Pt16 1 0.900000 0.800000 0.425000 1\n Pt Pt17 1 0.500000 0.000000 0.375000 1\n Pt Pt18 1 0.100000 0.200000 0.325000 1\n Pt Pt19 1 0.700000 0.400000 0.275000 1\n Pt Pt20 1 0.300000 0.600000 0.475000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97630500\n_cell_length_b 4.87000488\n_cell_length_c 35.56555874\n_cell_angle_alpha 90.00000066\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09459553\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt\n_chemical_formula_sum Pt20\n_cell_volume 628.707926648\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.602221 0.204443 0.200223 1\n Pt Pt2 1 0.201402 0.402803 0.149593 1\n Pt Pt3 1 0.804589 0.609178 0.099391 1\n Pt Pt4 1 0.390948 0.781896 0.047508 1\n Pt Pt5 1 0.001860 0.003720 0.005630 1\n Pt Pt6 1 0.902367 0.804734 0.174992 1\n Pt Pt7 1 0.501175 0.002350 0.125136 1\n Pt Pt8 1 0.102103 0.204207 0.076505 1\n Pt Pt9 1 0.696661 0.393321 0.023212 1\n Pt Pt10 1 0.300892 0.601785 0.224600 1\n Pt Pt11 1 0.603339 0.206679 0.451788 1\n Pt Pt12 1 0.197897 0.395793 0.398495 1\n Pt Pt13 1 0.798825 0.597650 0.349864 1\n Pt Pt14 1 0.397633 0.795266 0.300008 1\n Pt Pt15 1 0.999108 0.998215 0.250400 1\n Pt Pt16 1 0.909052 0.818104 0.427492 1\n Pt Pt17 1 0.495411 0.990822 0.375609 1\n Pt Pt18 1 0.098598 0.197197 0.325407 1\n Pt Pt19 1 0.697779 0.395557 0.274777 1\n Pt Pt20 1 0.298140 0.596280 0.469370 1\n", "surface_energy": 1.8869121304209893, "surface_energy_EV_PER_ANG2": 0.11777179728687265, "tasks": { "OUC": 214, "slab": 679 } }, { "area_fraction": 0.0820317658195268, "initial_structure": "# generated using pymatgen\ndata_Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.81482663\n_cell_length_b 13.19327713\n_cell_length_c 41.06868088\n_cell_angle_alpha 98.39469477\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt\n_chemical_formula_sum Pt48\n_cell_volume 1508.81811591\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.000000 0.109375 0.734375 1\n Pt Pt2 1 0.000000 0.942708 0.567708 1\n Pt Pt3 1 0.000000 0.776042 0.401042 1\n Pt Pt4 1 0.000000 0.817708 0.692708 1\n Pt Pt5 1 0.000000 0.651042 0.526042 1\n Pt Pt6 1 0.000000 0.484375 0.359375 1\n Pt Pt7 1 0.000000 0.463542 0.713542 1\n Pt Pt8 1 0.000000 0.296875 0.546875 1\n Pt Pt9 1 0.000000 0.130208 0.380208 1\n Pt Pt10 1 0.000000 0.171875 0.671875 1\n Pt Pt11 1 0.000000 0.005208 0.505208 1\n Pt Pt12 1 0.000000 0.838542 0.338542 1\n Pt Pt13 1 0.000000 0.880208 0.630208 1\n Pt Pt14 1 0.000000 0.713542 0.463542 1\n Pt Pt15 1 0.000000 0.546875 0.296875 1\n Pt Pt16 1 0.000000 0.255208 0.255208 1\n Pt Pt17 1 0.000000 0.588542 0.588542 1\n Pt Pt18 1 0.000000 0.421875 0.421875 1\n Pt Pt19 1 0.000000 0.526042 0.651042 1\n Pt Pt20 1 0.000000 0.359375 0.484375 1\n Pt Pt21 1 0.000000 0.192708 0.317708 1\n Pt Pt22 1 0.000000 0.234375 0.609375 1\n Pt Pt23 1 0.000000 0.067708 0.442708 1\n Pt Pt24 1 0.000000 0.901042 0.276042 1\n Pt Pt25 1 0.500000 0.994792 0.682292 1\n Pt Pt26 1 0.500000 0.828125 0.515625 1\n Pt Pt27 1 0.500000 0.661458 0.348958 1\n Pt Pt28 1 0.500000 0.703125 0.640625 1\n Pt Pt29 1 0.500000 0.536458 0.473958 1\n Pt Pt30 1 0.500000 0.369792 0.307292 1\n Pt Pt31 1 0.500000 0.348958 0.661458 1\n Pt Pt32 1 0.500000 0.182292 0.494792 1\n Pt Pt33 1 0.500000 0.015625 0.328125 1\n Pt Pt34 1 0.500000 0.057292 0.619792 1\n Pt Pt35 1 0.500000 0.890625 0.453125 1\n Pt Pt36 1 0.500000 0.723958 0.286458 1\n Pt Pt37 1 0.500000 0.932292 0.744792 1\n Pt Pt38 1 0.500000 0.765625 0.578125 1\n Pt Pt39 1 0.500000 0.598958 0.411458 1\n Pt Pt40 1 0.500000 0.640625 0.703125 1\n Pt Pt41 1 0.500000 0.473958 0.536458 1\n Pt Pt42 1 0.500000 0.307292 0.369792 1\n Pt Pt43 1 0.500000 0.411458 0.598958 1\n Pt Pt44 1 0.500000 0.244792 0.432292 1\n Pt Pt45 1 0.500000 0.078125 0.265625 1\n Pt Pt46 1 0.500000 0.286458 0.723958 1\n Pt Pt47 1 0.500000 0.119792 0.557292 1\n Pt Pt48 1 0.500000 0.953125 0.390625 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.81482663\n_cell_length_b 13.19327713\n_cell_length_c 41.06868088\n_cell_angle_alpha 98.39469477\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt\n_chemical_formula_sum Pt48\n_cell_volume 1508.81811591\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.000000 0.119190 0.733013 1\n Pt Pt2 1 0.000000 0.940666 0.567469 1\n Pt Pt3 1 0.000000 0.773776 0.401355 1\n Pt Pt4 1 0.000000 0.806723 0.698178 1\n Pt Pt5 1 0.000000 0.652302 0.526147 1\n Pt Pt6 1 0.000000 0.484765 0.356685 1\n Pt Pt7 1 0.000000 0.461242 0.714359 1\n Pt Pt8 1 0.000000 0.296722 0.547235 1\n Pt Pt9 1 0.000000 0.134733 0.380569 1\n Pt Pt10 1 0.000000 0.172498 0.670049 1\n Pt Pt11 1 0.000000 0.005504 0.504948 1\n Pt Pt12 1 0.000000 0.837427 0.339638 1\n Pt Pt13 1 0.000000 0.873331 0.630616 1\n Pt Pt14 1 0.000000 0.712336 0.463383 1\n Pt Pt15 1 0.000000 0.554801 0.293838 1\n Pt Pt16 1 0.000000 0.240440 0.259507 1\n Pt Pt17 1 0.000000 0.591305 0.589156 1\n Pt Pt18 1 0.000000 0.422049 0.421409 1\n Pt Pt19 1 0.000000 0.526638 0.651243 1\n Pt Pt20 1 0.000000 0.358777 0.484774 1\n Pt Pt21 1 0.000000 0.196247 0.320254 1\n Pt Pt22 1 0.000000 0.233929 0.608750 1\n Pt Pt23 1 0.000000 0.069486 0.442440 1\n Pt Pt24 1 0.000000 0.898164 0.276547 1\n Pt Pt25 1 0.500000 0.991253 0.679746 1\n Pt Pt26 1 0.500000 0.828723 0.515226 1\n Pt Pt27 1 0.500000 0.660862 0.348757 1\n Pt Pt28 1 0.500000 0.702735 0.643315 1\n Pt Pt29 1 0.500000 0.535198 0.473853 1\n Pt Pt30 1 0.500000 0.380777 0.301822 1\n Pt Pt31 1 0.500000 0.350073 0.660362 1\n Pt Pt32 1 0.500000 0.181996 0.495052 1\n Pt Pt33 1 0.500000 0.015002 0.329951 1\n Pt Pt34 1 0.500000 0.052767 0.619431 1\n Pt Pt35 1 0.500000 0.890778 0.452765 1\n Pt Pt36 1 0.500000 0.726258 0.285641 1\n Pt Pt37 1 0.500000 0.947060 0.740493 1\n Pt Pt38 1 0.500000 0.765451 0.578591 1\n Pt Pt39 1 0.500000 0.596195 0.410844 1\n Pt Pt40 1 0.500000 0.632699 0.706162 1\n Pt Pt41 1 0.500000 0.475164 0.536617 1\n Pt Pt42 1 0.500000 0.314169 0.369384 1\n Pt Pt43 1 0.500000 0.413724 0.598645 1\n Pt Pt44 1 0.500000 0.246834 0.432531 1\n Pt Pt45 1 0.500000 0.068310 0.266987 1\n Pt Pt46 1 0.500000 0.289336 0.723453 1\n Pt Pt47 1 0.500000 0.118014 0.557560 1\n Pt Pt48 1 0.500000 0.953571 0.391250 1\n", "surface_energy": 1.5611073718986006, "surface_energy_EV_PER_ANG2": 0.09743666277945053, "tasks": { "OUC": 2173, "slab": 2721 } }, { "area_fraction": 0.05606503527472531, "initial_structure": "# generated using pymatgen\ndata_Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.81155273\n_cell_length_b 2.81155273\n_cell_length_c 23.85681400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt\n_chemical_formula_sum Pt6\n_cell_volume 188.584029077\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.000000 0.000000 0.000000 1\n Pt Pt2 1 0.500000 0.500000 0.916667 1\n Pt Pt3 1 0.000000 0.000000 0.833333 1\n Pt Pt4 1 0.500000 0.500000 0.750000 1\n Pt Pt5 1 0.000000 0.000000 0.666667 1\n Pt Pt6 1 0.500000 0.500000 0.583333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.81155273\n_cell_length_b 2.81155273\n_cell_length_c 23.85681400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt\n_chemical_formula_sum Pt6\n_cell_volume 188.584029077\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.000000 0.000000 0.997779 1\n Pt Pt2 1 0.500000 0.500000 0.916465 1\n Pt Pt3 1 0.000000 0.000000 0.833330 1\n Pt Pt4 1 0.500000 0.500000 0.750003 1\n Pt Pt5 1 0.000000 0.000000 0.666869 1\n Pt Pt6 1 0.500000 0.500000 0.585554 1\n", "surface_energy": 1.841610357076432, "surface_energy_EV_PER_ANG2": 0.11494428286208556, "tasks": { "OUC": 215, "slab": 535 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.89145604\n_cell_length_b 8.89145604\n_cell_length_c 38.94623780\n_cell_angle_alpha 89.99823499\n_cell_angle_beta 89.99823499\n_cell_angle_gamma 78.54528955\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt\n_chemical_formula_sum Pt96\n_cell_volume 3017.68351574\n_cell_formula_units_Z 96\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.500000 0.500000 0.250000 1\n Pt Pt2 1 0.416666 0.916666 0.041668 1\n Pt Pt3 1 0.916666 0.416666 0.041668 1\n Pt Pt4 1 0.833333 0.833334 0.083332 1\n Pt Pt5 1 0.000000 0.000000 0.000000 1\n Pt Pt6 1 0.333334 0.333333 0.083332 1\n Pt Pt7 1 0.250000 0.750000 0.125000 1\n Pt Pt8 1 0.750000 0.250000 0.125000 1\n Pt Pt9 1 0.666666 0.666666 0.166668 1\n Pt Pt10 1 0.166666 0.166667 0.166668 1\n Pt Pt11 1 0.083333 0.583333 0.208332 1\n Pt Pt12 1 0.583334 0.083334 0.208332 1\n Pt Pt13 1 0.666666 0.666667 0.041668 1\n Pt Pt14 1 0.583333 0.083334 0.083332 1\n Pt Pt15 1 0.083334 0.583333 0.083332 1\n Pt Pt16 1 0.000000 0.000000 0.125000 1\n Pt Pt17 1 0.166667 0.166666 0.041668 1\n Pt Pt18 1 0.500000 0.500000 0.125000 1\n Pt Pt19 1 0.416667 0.916666 0.166668 1\n Pt Pt20 1 0.916666 0.416666 0.166668 1\n Pt Pt21 1 0.833334 0.833333 0.208332 1\n Pt Pt22 1 0.333334 0.333334 0.208332 1\n Pt Pt23 1 0.250000 0.750000 0.000000 1\n Pt Pt24 1 0.750000 0.250000 0.250000 1\n Pt Pt25 1 0.375000 0.625000 0.062500 1\n Pt Pt26 1 0.291667 0.041667 0.104165 1\n Pt Pt27 1 0.791667 0.541667 0.104165 1\n Pt Pt28 1 0.708333 0.958333 0.145835 1\n Pt Pt29 1 0.875000 0.125000 0.062500 1\n Pt Pt30 1 0.208333 0.458333 0.145835 1\n Pt Pt31 1 0.125000 0.875000 0.187500 1\n Pt Pt32 1 0.625000 0.375000 0.187500 1\n Pt Pt33 1 0.541667 0.791667 0.229165 1\n Pt Pt34 1 0.041667 0.291667 0.229165 1\n Pt Pt35 1 0.958333 0.708333 0.020835 1\n Pt Pt36 1 0.458333 0.208333 0.020835 1\n Pt Pt37 1 0.625000 0.375000 0.062500 1\n Pt Pt38 1 0.541667 0.791667 0.104165 1\n Pt Pt39 1 0.041667 0.291667 0.104165 1\n Pt Pt40 1 0.958333 0.708333 0.145835 1\n Pt Pt41 1 0.125000 0.875000 0.062500 1\n Pt Pt42 1 0.458333 0.208333 0.145835 1\n Pt Pt43 1 0.375000 0.625000 0.187500 1\n Pt Pt44 1 0.875000 0.125000 0.187500 1\n Pt Pt45 1 0.791667 0.541667 0.229165 1\n Pt Pt46 1 0.291667 0.041667 0.229165 1\n Pt Pt47 1 0.208333 0.458333 0.020835 1\n Pt Pt48 1 0.708333 0.958333 0.020835 1\n Pt Pt49 1 0.500000 0.500000 0.500000 1\n Pt Pt50 1 0.416666 0.916666 0.291668 1\n Pt Pt51 1 0.916666 0.416666 0.291668 1\n Pt Pt52 1 0.833333 0.833334 0.333332 1\n Pt Pt53 1 0.000000 0.000000 0.250000 1\n Pt Pt54 1 0.333334 0.333333 0.333332 1\n Pt Pt55 1 0.250000 0.750000 0.375000 1\n Pt Pt56 1 0.750000 0.250000 0.375000 1\n Pt Pt57 1 0.666666 0.666666 0.416668 1\n Pt Pt58 1 0.166666 0.166667 0.416668 1\n Pt Pt59 1 0.083333 0.583333 0.458332 1\n Pt Pt60 1 0.583334 0.083334 0.458332 1\n Pt Pt61 1 0.666666 0.666667 0.291668 1\n Pt Pt62 1 0.583333 0.083334 0.333332 1\n Pt Pt63 1 0.083334 0.583333 0.333332 1\n Pt Pt64 1 0.000000 0.000000 0.375000 1\n Pt Pt65 1 0.166667 0.166666 0.291668 1\n Pt Pt66 1 0.500000 0.500000 0.375000 1\n Pt Pt67 1 0.416667 0.916666 0.416668 1\n Pt Pt68 1 0.916666 0.416666 0.416668 1\n Pt Pt69 1 0.833334 0.833333 0.458332 1\n Pt Pt70 1 0.333334 0.333334 0.458332 1\n Pt Pt71 1 0.250000 0.750000 0.250000 1\n Pt Pt72 1 0.750000 0.250000 0.500000 1\n Pt Pt73 1 0.375000 0.625000 0.312500 1\n Pt Pt74 1 0.291667 0.041667 0.354165 1\n Pt Pt75 1 0.791667 0.541667 0.354165 1\n Pt Pt76 1 0.708333 0.958333 0.395835 1\n Pt Pt77 1 0.875000 0.125000 0.312500 1\n Pt Pt78 1 0.208333 0.458333 0.395835 1\n Pt Pt79 1 0.125000 0.875000 0.437500 1\n Pt Pt80 1 0.625000 0.375000 0.437500 1\n Pt Pt81 1 0.541667 0.791667 0.479165 1\n Pt Pt82 1 0.041667 0.291667 0.479165 1\n Pt Pt83 1 0.958333 0.708333 0.270835 1\n Pt Pt84 1 0.458333 0.208333 0.270835 1\n Pt Pt85 1 0.625000 0.375000 0.312500 1\n Pt Pt86 1 0.541667 0.791667 0.354165 1\n Pt Pt87 1 0.041667 0.291667 0.354165 1\n Pt Pt88 1 0.958333 0.708333 0.395835 1\n Pt Pt89 1 0.125000 0.875000 0.312500 1\n Pt Pt90 1 0.458333 0.208333 0.395835 1\n Pt Pt91 1 0.375000 0.625000 0.437500 1\n Pt Pt92 1 0.875000 0.125000 0.437500 1\n Pt Pt93 1 0.791667 0.541667 0.479165 1\n Pt Pt94 1 0.291667 0.041667 0.479165 1\n Pt Pt95 1 0.208333 0.458333 0.270835 1\n Pt Pt96 1 0.708333 0.958333 0.270835 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.89145604\n_cell_length_b 8.89145604\n_cell_length_c 38.94623780\n_cell_angle_alpha 89.99823499\n_cell_angle_beta 89.99823499\n_cell_angle_gamma 78.54528955\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt\n_chemical_formula_sum Pt96\n_cell_volume 3017.68351574\n_cell_formula_units_Z 96\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.500019 0.500115 0.249703 1\n Pt Pt2 1 0.415848 0.907288 0.038319 1\n Pt Pt3 1 0.911440 0.417272 0.039961 1\n Pt Pt4 1 0.835432 0.835012 0.084830 1\n Pt Pt5 1 0.989936 0.978879 0.006490 1\n Pt Pt6 1 0.335791 0.335907 0.084219 1\n Pt Pt7 1 0.254867 0.752779 0.125416 1\n Pt Pt8 1 0.751776 0.253047 0.124818 1\n Pt Pt9 1 0.668227 0.668309 0.166280 1\n Pt Pt10 1 0.168060 0.168180 0.166840 1\n Pt Pt11 1 0.083758 0.584438 0.208340 1\n Pt Pt12 1 0.584153 0.083390 0.208218 1\n Pt Pt13 1 0.667275 0.661441 0.039961 1\n Pt Pt14 1 0.585910 0.085790 0.084219 1\n Pt Pt15 1 0.085008 0.585433 0.084830 1\n Pt Pt16 1 0.002773 0.004870 0.125416 1\n Pt Pt17 1 0.157286 0.165847 0.038319 1\n Pt Pt18 1 0.503051 0.501772 0.124817 1\n Pt Pt19 1 0.418181 0.918065 0.166840 1\n Pt Pt20 1 0.918307 0.418222 0.166280 1\n Pt Pt21 1 0.834437 0.833765 0.208340 1\n Pt Pt22 1 0.333390 0.334147 0.208218 1\n Pt Pt23 1 0.228878 0.739938 0.006490 1\n Pt Pt24 1 0.750120 0.250015 0.249703 1\n Pt Pt25 1 0.387735 0.615619 0.060833 1\n Pt Pt26 1 0.296463 0.046464 0.104037 1\n Pt Pt27 1 0.790358 0.540356 0.103680 1\n Pt Pt28 1 0.709863 0.960910 0.146015 1\n Pt Pt29 1 0.865619 0.137733 0.060833 1\n Pt Pt30 1 0.210907 0.459860 0.146015 1\n Pt Pt31 1 0.126746 0.876753 0.188213 1\n Pt Pt32 1 0.625953 0.375947 0.187328 1\n Pt Pt33 1 0.542358 0.791736 0.229117 1\n Pt Pt34 1 0.041731 0.292352 0.229117 1\n Pt Pt35 1 0.948644 0.698647 0.022376 1\n Pt Pt36 1 0.447891 0.197888 0.024497 1\n Pt Pt37 1 0.625058 0.375055 0.057257 1\n Pt Pt38 1 0.542672 0.792642 0.103609 1\n Pt Pt39 1 0.042638 0.292668 0.103609 1\n Pt Pt40 1 0.961216 0.711221 0.146155 1\n Pt Pt41 1 0.129115 0.879117 0.065854 1\n Pt Pt42 1 0.460065 0.210059 0.145958 1\n Pt Pt43 1 0.375662 0.626927 0.187637 1\n Pt Pt44 1 0.876926 0.125661 0.187637 1\n Pt Pt45 1 0.792158 0.542154 0.228788 1\n Pt Pt46 1 0.291992 0.041996 0.229507 1\n Pt Pt47 1 0.204126 0.449624 0.023198 1\n Pt Pt48 1 0.699626 0.954127 0.023199 1\n Pt Pt49 1 0.521122 0.510065 0.493510 1\n Pt Pt50 1 0.416608 0.915852 0.291782 1\n Pt Pt51 1 0.915565 0.416237 0.291661 1\n Pt Pt52 1 0.831696 0.831777 0.333720 1\n Pt Pt53 1 0.999881 0.999981 0.250297 1\n Pt Pt54 1 0.331816 0.331934 0.333160 1\n Pt Pt55 1 0.246947 0.748228 0.375183 1\n Pt Pt56 1 0.747230 0.245128 0.374584 1\n Pt Pt57 1 0.664995 0.664565 0.415171 1\n Pt Pt58 1 0.164086 0.164209 0.415781 1\n Pt Pt59 1 0.082726 0.588561 0.460038 1\n Pt Pt60 1 0.592717 0.084153 0.461680 1\n Pt Pt61 1 0.666242 0.665565 0.291661 1\n Pt Pt62 1 0.581938 0.081816 0.333160 1\n Pt Pt63 1 0.081772 0.581695 0.333720 1\n Pt Pt64 1 0.998224 0.996952 0.375183 1\n Pt Pt65 1 0.165846 0.166608 0.291782 1\n Pt Pt66 1 0.495131 0.497225 0.374584 1\n Pt Pt67 1 0.414209 0.914090 0.415781 1\n Pt Pt68 1 0.914567 0.414992 0.415170 1\n Pt Pt69 1 0.838563 0.832728 0.460038 1\n Pt Pt70 1 0.334152 0.342714 0.461680 1\n Pt Pt71 1 0.249977 0.749886 0.250298 1\n Pt Pt72 1 0.760067 0.271121 0.493509 1\n Pt Pt73 1 0.374336 0.623075 0.312364 1\n Pt Pt74 1 0.289933 0.039938 0.354042 1\n Pt Pt75 1 0.788785 0.538781 0.353845 1\n Pt Pt76 1 0.707365 0.957328 0.396391 1\n Pt Pt77 1 0.873075 0.124336 0.312363 1\n Pt Pt78 1 0.207326 0.457361 0.396391 1\n Pt Pt79 1 0.124941 0.874945 0.442743 1\n Pt Pt80 1 0.620887 0.370884 0.434147 1\n Pt Pt81 1 0.545873 0.800375 0.476801 1\n Pt Pt82 1 0.050373 0.295872 0.476800 1\n Pt Pt83 1 0.957843 0.707847 0.271213 1\n Pt Pt84 1 0.458006 0.208003 0.270493 1\n Pt Pt85 1 0.623253 0.373246 0.311787 1\n Pt Pt86 1 0.539093 0.790139 0.353985 1\n Pt Pt87 1 0.040137 0.289090 0.353985 1\n Pt Pt88 1 0.959645 0.709647 0.396321 1\n Pt Pt89 1 0.124046 0.874053 0.312671 1\n Pt Pt90 1 0.453536 0.203534 0.395963 1\n Pt Pt91 1 0.362265 0.634382 0.439167 1\n Pt Pt92 1 0.884383 0.112267 0.439167 1\n Pt Pt93 1 0.801355 0.551352 0.477624 1\n Pt Pt94 1 0.302109 0.052112 0.475502 1\n Pt Pt95 1 0.207640 0.458264 0.270883 1\n Pt Pt96 1 0.708269 0.957646 0.270883 1\n", "surface_energy": 1.7628911885827103, "surface_energy_EV_PER_ANG2": 0.11003101859028012, "tasks": { "OUC": 218, "slab": 612 } }, { "area_fraction": 0.23357953625625297, "initial_structure": "# generated using pymatgen\ndata_Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.81206043\n_cell_length_b 11.60844138\n_cell_length_c 23.15683142\n_cell_angle_alpha 93.45805196\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt\n_chemical_formula_sum Pt24\n_cell_volume 754.546872381\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 1.000000 0.751202 0.375809 1\n Pt Pt2 1 0.000000 0.348968 0.313058 1\n Pt Pt3 1 1.000000 0.945294 0.288141 1\n Pt Pt4 1 0.500000 0.550081 0.334369 1\n Pt Pt5 1 0.500000 0.146411 0.298512 1\n Pt Pt6 1 0.500000 0.744599 0.275051 1\n Pt Pt7 1 1.000000 0.979811 0.495405 1\n Pt Pt8 1 1.000000 0.569986 0.445982 1\n Pt Pt9 1 1.000000 0.164965 0.402803 1\n Pt Pt10 1 0.500000 0.773773 0.478323 1\n Pt Pt11 1 0.500000 0.370054 0.417683 1\n Pt Pt12 1 0.500000 0.959208 0.393135 1\n Pt Pt13 1 0.000000 0.207472 0.606877 1\n Pt Pt14 1 0.000000 0.796608 0.582324 1\n Pt Pt15 1 0.000000 0.392964 0.521687 1\n Pt Pt16 1 0.500000 0.001755 0.597200 1\n Pt Pt17 1 0.500000 0.596712 0.553996 1\n Pt Pt18 1 0.500000 0.186951 0.504586 1\n Pt Pt19 1 0.000000 0.421934 0.724923 1\n Pt Pt20 1 0.000000 0.020169 0.701493 1\n Pt Pt21 1 1.000000 0.616607 0.665621 1\n Pt Pt22 1 0.500000 0.221298 0.711878 1\n Pt Pt23 1 0.500000 0.817653 0.686950 1\n Pt Pt24 1 0.500000 0.415519 0.624191 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.81206043\n_cell_length_b 11.60844138\n_cell_length_c 23.15683142\n_cell_angle_alpha 93.45805196\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt\n_chemical_formula_sum Pt24\n_cell_volume 754.546872381\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.000000 0.751261 0.375837 1\n Pt Pt2 1 0.000000 0.349065 0.313170 1\n Pt Pt3 1 1.000000 0.945272 0.288116 1\n Pt Pt4 1 0.500000 0.549989 0.334370 1\n Pt Pt5 1 0.500000 0.146499 0.298511 1\n Pt Pt6 1 0.500000 0.744761 0.275093 1\n Pt Pt7 1 0.000000 0.979915 0.495417 1\n Pt Pt8 1 1.000000 0.570111 0.445995 1\n Pt Pt9 1 1.000000 0.164955 0.402781 1\n Pt Pt10 1 0.500000 0.773705 0.478333 1\n Pt Pt11 1 0.500000 0.370070 0.417644 1\n Pt Pt12 1 0.500000 0.959297 0.393180 1\n Pt Pt13 1 1.000000 0.207409 0.606829 1\n Pt Pt14 1 1.000000 0.796616 0.582358 1\n Pt Pt15 1 0.000000 0.393021 0.521671 1\n Pt Pt16 1 0.500000 0.001758 0.597218 1\n Pt Pt17 1 0.500000 0.596581 0.553985 1\n Pt Pt18 1 0.500000 0.186847 0.504588 1\n Pt Pt19 1 1.000000 0.421802 0.724888 1\n Pt Pt20 1 0.000000 0.020097 0.701490 1\n Pt Pt21 1 1.000000 0.616661 0.665632 1\n Pt Pt22 1 0.500000 0.221284 0.711897 1\n Pt Pt23 1 0.500000 0.817570 0.686837 1\n Pt Pt24 1 0.500000 0.415450 0.624160 1\n", "surface_energy": 1.5929254685082301, "surface_energy_EV_PER_ANG2": 0.09942259225838569, "tasks": { "OUC": 2162, "slab": 2401 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87054274\n_cell_length_b 6.28840435\n_cell_length_c 25.59935230\n_cell_angle_alpha 92.77533681\n_cell_angle_beta 93.58419821\n_cell_angle_gamma 104.98916274\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt\n_chemical_formula_sum Pt24\n_cell_volume 754.198138077\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.906250 0.270833 0.364583 1\n Pt Pt2 1 0.156250 0.104167 0.281250 1\n Pt Pt3 1 0.031250 0.687500 0.322917 1\n Pt Pt4 1 0.593750 0.895833 0.302083 1\n Pt Pt5 1 0.468750 0.479167 0.343750 1\n Pt Pt6 1 0.718750 0.312500 0.260417 1\n Pt Pt7 1 0.531250 0.020833 0.489583 1\n Pt Pt8 1 0.781250 0.854167 0.406250 1\n Pt Pt9 1 0.656250 0.437500 0.447917 1\n Pt Pt10 1 0.218750 0.645833 0.427083 1\n Pt Pt11 1 0.093750 0.229167 0.468750 1\n Pt Pt12 1 0.343750 0.062500 0.385417 1\n Pt Pt13 1 0.156250 0.770833 0.614583 1\n Pt Pt14 1 0.406250 0.604167 0.531250 1\n Pt Pt15 1 0.281250 0.187500 0.572917 1\n Pt Pt16 1 0.843750 0.395833 0.552083 1\n Pt Pt17 1 0.718750 0.979167 0.593750 1\n Pt Pt18 1 0.968750 0.812500 0.510417 1\n Pt Pt19 1 0.781250 0.520833 0.739583 1\n Pt Pt20 1 0.031250 0.354167 0.656250 1\n Pt Pt21 1 0.906250 0.937500 0.697917 1\n Pt Pt22 1 0.468750 0.145833 0.677083 1\n Pt Pt23 1 0.343750 0.729167 0.718750 1\n Pt Pt24 1 0.593750 0.562500 0.635417 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87054274\n_cell_length_b 6.28840435\n_cell_length_c 25.59935230\n_cell_angle_alpha 92.77533681\n_cell_angle_beta 93.58419821\n_cell_angle_gamma 104.98916274\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt\n_chemical_formula_sum Pt24\n_cell_volume 754.198138077\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.907120 0.279886 0.367883 1\n Pt Pt2 1 0.156351 0.101447 0.284473 1\n Pt Pt3 1 0.030246 0.684068 0.316081 1\n Pt Pt4 1 0.597045 0.891719 0.301468 1\n Pt Pt5 1 0.457688 0.489343 0.339957 1\n Pt Pt6 1 0.718971 0.296619 0.269019 1\n Pt Pt7 1 0.529778 0.021269 0.489439 1\n Pt Pt8 1 0.786569 0.852165 0.405822 1\n Pt Pt9 1 0.651491 0.441818 0.448128 1\n Pt Pt10 1 0.223267 0.648979 0.426707 1\n Pt Pt11 1 0.089273 0.230581 0.468219 1\n Pt Pt12 1 0.345896 0.063078 0.386461 1\n Pt Pt13 1 0.154104 0.770255 0.613539 1\n Pt Pt14 1 0.410727 0.602753 0.531781 1\n Pt Pt15 1 0.276733 0.184354 0.573293 1\n Pt Pt16 1 0.848509 0.391515 0.551872 1\n Pt Pt17 1 0.713431 0.981169 0.594178 1\n Pt Pt18 1 0.970222 0.812064 0.510561 1\n Pt Pt19 1 0.781029 0.536714 0.730981 1\n Pt Pt20 1 0.042312 0.343991 0.660043 1\n Pt Pt21 1 0.902955 0.941614 0.698532 1\n Pt Pt22 1 0.469754 0.149265 0.683919 1\n Pt Pt23 1 0.343649 0.731887 0.715527 1\n Pt Pt24 1 0.592880 0.553447 0.632117 1\n", "surface_energy": 1.7682664105999433, "surface_energy_EV_PER_ANG2": 0.1103665135757537, "tasks": { "OUC": 2748, "slab": 2877 } }, { "area_fraction": 0.18319101957227, "initial_structure": "# generated using pymatgen\ndata_Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.81013993\n_cell_length_b 8.44209813\n_cell_length_c 23.84850500\n_cell_angle_alpha 90.00214373\n_cell_angle_beta 90.00036020\n_cell_angle_gamma 89.99726744\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt\n_chemical_formula_sum Pt18\n_cell_volume 565.769460133\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.999991 0.444447 0.944443 1\n Pt Pt2 1 0.999987 0.888888 0.888893 1\n Pt Pt3 1 0.000000 0.000000 0.000000 1\n Pt Pt4 1 0.999998 0.333326 0.833333 1\n Pt Pt5 1 0.999976 0.777782 0.777778 1\n Pt Pt6 1 0.000024 0.222218 0.722222 1\n Pt Pt7 1 0.000002 0.666674 0.666667 1\n Pt Pt8 1 0.000013 0.111112 0.611107 1\n Pt Pt9 1 0.000009 0.555553 0.555557 1\n Pt Pt10 1 0.500013 0.611112 0.861107 1\n Pt Pt11 1 0.500009 0.055553 0.805557 1\n Pt Pt12 1 0.500002 0.166674 0.916667 1\n Pt Pt13 1 0.500000 0.500000 0.750000 1\n Pt Pt14 1 0.499991 0.944447 0.694443 1\n Pt Pt15 1 0.499987 0.388888 0.638893 1\n Pt Pt16 1 0.499998 0.833326 0.583333 1\n Pt Pt17 1 0.499976 0.277782 0.527778 1\n Pt Pt18 1 0.500024 0.722218 0.972222 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.81013993\n_cell_length_b 8.44209813\n_cell_length_c 23.84850500\n_cell_angle_alpha 90.00214373\n_cell_angle_beta 90.00036020\n_cell_angle_gamma 89.99726744\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt\n_chemical_formula_sum Pt18\n_cell_volume 565.769460133\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.000020 0.454128 0.948476 1\n Pt Pt2 1 0.000019 0.896021 0.884376 1\n Pt Pt3 1 0.000002 0.984707 0.992380 1\n Pt Pt4 1 0.000014 0.334227 0.836747 1\n Pt Pt5 1 0.000007 0.784110 0.777006 1\n Pt Pt6 1 0.999994 0.212711 0.722184 1\n Pt Pt7 1 0.999983 0.665673 0.668977 1\n Pt Pt8 1 0.999985 0.093474 0.603211 1\n Pt Pt9 1 0.999989 0.560810 0.556965 1\n Pt Pt10 1 0.500008 0.612153 0.858804 1\n Pt Pt11 1 0.500012 0.065162 0.805583 1\n Pt Pt12 1 0.500014 0.184223 0.924573 1\n Pt Pt13 1 0.499993 0.493735 0.750770 1\n Pt Pt14 1 0.499994 0.943619 0.691036 1\n Pt Pt15 1 0.499984 0.381788 0.643400 1\n Pt Pt16 1 0.499978 0.823580 0.579298 1\n Pt Pt17 1 0.499994 0.292990 0.535403 1\n Pt Pt18 1 0.500009 0.716889 0.970810 1\n", "surface_energy": 1.599382443541524, "surface_energy_EV_PER_ANG2": 0.09982560495963842, "tasks": { "OUC": 420, "slab": 538 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.81168849\n_cell_length_b 6.28753169\n_cell_length_c 21.96010512\n_cell_angle_alpha 86.71556964\n_cell_angle_beta 86.32952290\n_cell_angle_gamma 77.07988049\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt\n_chemical_formula_sum Pt12\n_cell_volume 377.249736091\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.666666 0.395833 0.270833 1\n Pt Pt2 1 0.333334 0.020834 0.312500 1\n Pt Pt3 1 0.000000 0.520833 0.479167 1\n Pt Pt4 1 0.000000 0.645833 0.354167 1\n Pt Pt5 1 0.666666 0.270833 0.395833 1\n Pt Pt6 1 0.333334 0.895834 0.437500 1\n Pt Pt7 1 0.666666 0.145833 0.520833 1\n Pt Pt8 1 0.333334 0.770834 0.562500 1\n Pt Pt9 1 0.000000 0.270833 0.729167 1\n Pt Pt10 1 0.000000 0.395833 0.604167 1\n Pt Pt11 1 0.666666 0.020833 0.645833 1\n Pt Pt12 1 0.333334 0.645834 0.687500 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.81168849\n_cell_length_b 6.28753169\n_cell_length_c 21.96010512\n_cell_angle_alpha 86.71556964\n_cell_angle_beta 86.32952290\n_cell_angle_gamma 77.07988049\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt\n_chemical_formula_sum Pt12\n_cell_volume 377.249736091\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.674821 0.371194 0.279162 1\n Pt Pt2 1 0.339906 0.009820 0.310371 1\n Pt Pt3 1 0.997438 0.524921 0.480202 1\n Pt Pt4 1 0.999186 0.652627 0.349001 1\n Pt Pt5 1 0.664061 0.272757 0.399118 1\n Pt Pt6 1 0.336186 0.891338 0.436292 1\n Pt Pt7 1 0.669228 0.141745 0.519798 1\n Pt Pt8 1 0.330482 0.775330 0.563708 1\n Pt Pt9 1 0.991845 0.295472 0.720838 1\n Pt Pt10 1 0.002605 0.393909 0.600882 1\n Pt Pt11 1 0.667480 0.014039 0.650999 1\n Pt Pt12 1 0.326762 0.656848 0.689629 1\n", "surface_energy": 1.7055471156501438, "surface_energy_EV_PER_ANG2": 0.10645188290921845, "tasks": { "OUC": 2154, "slab": 2657 } }, { "area_fraction": 0.07702640563795699, "initial_structure": "# generated using pymatgen\ndata_Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.81292452\n_cell_length_b 4.87096047\n_cell_length_c 28.79055360\n_cell_angle_alpha 88.32300526\n_cell_angle_beta 87.19990110\n_cell_angle_gamma 73.21721238\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt\n_chemical_formula_sum Pt15\n_cell_volume 377.177311512\n_cell_formula_units_Z 15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.291667 0.125000 0.291667 1\n Pt Pt2 1 0.875000 0.041667 0.208333 1\n Pt Pt3 1 0.583333 0.583333 0.250000 1\n Pt Pt4 1 0.416667 0.750000 0.416667 1\n Pt Pt5 1 0.000000 0.666667 0.333333 1\n Pt Pt6 1 0.708333 0.208333 0.375000 1\n Pt Pt7 1 0.541667 0.375000 0.541667 1\n Pt Pt8 1 0.125000 0.291667 0.458333 1\n Pt Pt9 1 0.833333 0.833333 0.500000 1\n Pt Pt10 1 0.666667 0.000000 0.666667 1\n Pt Pt11 1 0.250000 0.916667 0.583333 1\n Pt Pt12 1 0.958333 0.458333 0.625000 1\n Pt Pt13 1 0.791667 0.625000 0.791667 1\n Pt Pt14 1 0.375000 0.541667 0.708333 1\n Pt Pt15 1 0.083333 0.083333 0.750000 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.81292452\n_cell_length_b 4.87096047\n_cell_length_c 28.79055360\n_cell_angle_alpha 88.32300526\n_cell_angle_beta 87.19990110\n_cell_angle_gamma 73.21721238\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt\n_chemical_formula_sum Pt15\n_cell_volume 377.177311512\n_cell_formula_units_Z 15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.291372 0.124036 0.293221 1\n Pt Pt2 1 0.889214 0.007370 0.214202 1\n Pt Pt3 1 0.602376 0.550221 0.245025 1\n Pt Pt4 1 0.414538 0.754216 0.416710 1\n Pt Pt5 1 0.999225 0.668833 0.332717 1\n Pt Pt6 1 0.705776 0.213251 0.375196 1\n Pt Pt7 1 0.542801 0.372699 0.541701 1\n Pt Pt8 1 0.123866 0.293968 0.458299 1\n Pt Pt9 1 0.833333 0.833333 0.500000 1\n Pt Pt10 1 0.667442 0.997834 0.667283 1\n Pt Pt11 1 0.252129 0.912451 0.583290 1\n Pt Pt12 1 0.960890 0.453415 0.624804 1\n Pt Pt13 1 0.777453 0.659297 0.785798 1\n Pt Pt14 1 0.375295 0.542631 0.706779 1\n Pt Pt15 1 0.064290 0.116445 0.754975 1\n", "surface_energy": 1.7913658287749865, "surface_energy_EV_PER_ANG2": 0.11180826592388711, "tasks": { "OUC": 2155, "slab": 2250 } }, { "area_fraction": 0.32058688093426174, "initial_structure": "# generated using pymatgen\ndata_Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.81152020\n_cell_length_b 2.81152020\n_cell_length_c 27.55084539\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt\n_chemical_formula_sum Pt6\n_cell_volume 188.602731394\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.333334 0.666668 0.083333 1\n Pt Pt2 1 0.000000 0.000000 0.000000 1\n Pt Pt3 1 0.666666 0.333332 0.166667 1\n Pt Pt4 1 0.333334 0.666668 0.333333 1\n Pt Pt5 1 0.000000 0.000000 0.250000 1\n Pt Pt6 1 0.666666 0.333332 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.81152020\n_cell_length_b 2.81152020\n_cell_length_c 27.55084539\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt\n_chemical_formula_sum Pt6\n_cell_volume 188.602731394\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.333334 0.666668 0.083905 1\n Pt Pt2 1 0.000000 0.000000 0.999503 1\n Pt Pt3 1 0.666666 0.333332 0.166927 1\n Pt Pt4 1 0.333334 0.666668 0.332761 1\n Pt Pt5 1 0.000000 0.000000 0.249740 1\n Pt Pt6 1 0.666666 0.333332 0.417164 1\n", "surface_energy": 1.478737864859032, "surface_energy_EV_PER_ANG2": 0.09229556228553437, "tasks": { "OUC": 210, "slab": 2035 } } ], "weighted_surface_energy": 1.5884372793450363, "weighted_surface_energy_EV_PER_ANG2": 0.09914246151154754 }, { "e_above_hull": 0.045235819999999816, "material_id": "mp-567597", "polymorph": 1, "pretty_formula": "Bi", "shape_factor": 5.5673228028085155, "spacegroup": { "number": 221, "symbol": "Pm-3m" }, "surface_anisotropy": 0.08980118947288085, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28842900\n_cell_length_b 11.78133963\n_cell_length_c 27.76990198\n_cell_angle_alpha 78.67197706\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi15\n_cell_volume 1054.90505933\n_cell_formula_units_Z 15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.500000 0.400000 0.300000 1\n Bi Bi2 1 0.500000 0.200000 0.400000 1\n Bi Bi3 1 0.500000 0.000000 0.333333 1\n Bi Bi4 1 0.500000 0.800000 0.266667 1\n Bi Bi5 1 0.500000 0.600000 0.366667 1\n Bi Bi6 1 0.500000 0.400000 0.466667 1\n Bi Bi7 1 0.500000 0.200000 0.566667 1\n Bi Bi8 1 0.500000 0.000000 0.500000 1\n Bi Bi9 1 0.500000 0.800000 0.433333 1\n Bi Bi10 1 0.500000 0.600000 0.533333 1\n Bi Bi11 1 0.500000 0.400000 0.633333 1\n Bi Bi12 1 0.500000 0.200000 0.733333 1\n Bi Bi13 1 0.500000 0.000000 0.666667 1\n Bi Bi14 1 0.500000 0.800000 0.600000 1\n Bi Bi15 1 0.500000 0.600000 0.700000 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28842900\n_cell_length_b 11.78133963\n_cell_length_c 27.76990198\n_cell_angle_alpha 78.67197706\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi15\n_cell_volume 1054.90505933\n_cell_formula_units_Z 15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.500000 0.401444 0.301671 1\n Bi Bi2 1 0.500000 0.209680 0.396953 1\n Bi Bi3 1 0.500000 0.988226 0.332319 1\n Bi Bi4 1 0.500000 0.794932 0.270793 1\n Bi Bi5 1 0.500000 0.595912 0.361929 1\n Bi Bi6 1 0.500000 0.396459 0.469116 1\n Bi Bi7 1 0.500000 0.192641 0.567137 1\n Bi Bi8 1 0.500000 0.000000 0.500000 1\n Bi Bi9 1 0.500000 0.807359 0.432863 1\n Bi Bi10 1 0.500000 0.603541 0.530884 1\n Bi Bi11 1 0.500000 0.404088 0.638071 1\n Bi Bi12 1 0.500000 0.205068 0.729207 1\n Bi Bi13 1 0.500000 0.011774 0.667681 1\n Bi Bi14 1 0.500000 0.790320 0.603047 1\n Bi Bi15 1 0.500000 0.598556 0.698329 1\n", "surface_energy": 0.28584013337193365, "surface_energy_EV_PER_ANG2": 0.017840738686873168, "tasks": { "OUC": 2343, "slab": 2359 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28199500\n_cell_length_b 4.62646249\n_cell_length_c 27.75877636\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi6\n_cell_volume 421.490003091\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.500000 0.500000 0.000000 1\n Bi Bi2 1 0.500000 0.000000 0.083333 1\n Bi Bi3 1 0.500000 0.500000 0.166667 1\n Bi Bi4 1 0.500000 0.000000 0.250000 1\n Bi Bi5 1 0.500000 0.500000 0.333333 1\n Bi Bi6 1 0.500000 0.000000 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28199500\n_cell_length_b 4.62646249\n_cell_length_c 27.75877636\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi6\n_cell_volume 421.490003091\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.500000 0.500000 0.999795 1\n Bi Bi2 1 0.500000 0.000000 0.072613 1\n Bi Bi3 1 0.500000 0.500000 0.171538 1\n Bi Bi4 1 0.500000 0.000000 0.245129 1\n Bi Bi5 1 0.500000 0.500000 0.344053 1\n Bi Bi6 1 0.500000 0.000000 0.416872 1\n", "surface_energy": 0.2570099147238981, "surface_energy_EV_PER_ANG2": 0.016041297890658078, "tasks": { "OUC": 999, "slab": 1224 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28384300\n_cell_length_b 10.31956557\n_cell_length_c 26.27074200\n_cell_angle_alpha 108.55502425\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi12\n_cell_volume 843.981542293\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.500000 0.500000 0.354167 1\n Bi Bi2 1 0.500000 0.166667 0.312500 1\n Bi Bi3 1 0.500000 0.833333 0.270833 1\n Bi Bi4 1 0.500000 0.500000 0.479167 1\n Bi Bi5 1 0.500000 0.166667 0.437500 1\n Bi Bi6 1 0.500000 0.833333 0.395833 1\n Bi Bi7 1 0.500000 0.500000 0.604167 1\n Bi Bi8 1 0.500000 0.166667 0.562500 1\n Bi Bi9 1 0.500000 0.833333 0.520833 1\n Bi Bi10 1 0.500000 0.500000 0.729167 1\n Bi Bi11 1 0.500000 0.166667 0.687500 1\n Bi Bi12 1 0.500000 0.833333 0.645833 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28384300\n_cell_length_b 10.31956557\n_cell_length_c 26.27074200\n_cell_angle_alpha 108.55502425\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi12\n_cell_volume 843.981542293\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.500000 0.502993 0.351247 1\n Bi Bi2 1 0.500000 0.145072 0.313633 1\n Bi Bi3 1 0.500000 0.831218 0.278519 1\n Bi Bi4 1 0.500000 0.497713 0.467594 1\n Bi Bi5 1 0.500000 0.171508 0.436211 1\n Bi Bi6 1 0.500000 0.825451 0.394436 1\n Bi Bi7 1 0.500000 0.507882 0.605564 1\n Bi Bi8 1 0.500000 0.161826 0.563789 1\n Bi Bi9 1 0.500000 0.835620 0.532406 1\n Bi Bi10 1 0.500000 0.502115 0.721481 1\n Bi Bi11 1 0.500000 0.188262 0.686367 1\n Bi Bi12 1 0.500000 0.830340 0.648753 1\n", "surface_energy": 0.25575056658994294, "surface_energy_EV_PER_ANG2": 0.015962695558967795, "tasks": { "OUC": 2278, "slab": 2335 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28317500\n_cell_length_b 7.31277500\n_cell_length_c 29.25109999\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi10\n_cell_volume 702.293171448\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.500000 0.500000 0.125000 1\n Bi Bi2 1 0.500000 0.100000 0.075000 1\n Bi Bi3 1 0.500000 0.700000 0.025000 1\n Bi Bi4 1 0.500000 0.300000 0.225000 1\n Bi Bi5 1 0.500000 0.900000 0.175000 1\n Bi Bi6 1 0.500000 0.500000 0.375000 1\n Bi Bi7 1 0.500000 0.100000 0.325000 1\n Bi Bi8 1 0.500000 0.700000 0.275000 1\n Bi Bi9 1 0.500000 0.300000 0.475000 1\n Bi Bi10 1 0.500000 0.900000 0.425000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28317500\n_cell_length_b 7.31277500\n_cell_length_c 29.25109999\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi10\n_cell_volume 702.293171448\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.500000 0.508590 0.123144 1\n Bi Bi2 1 0.500000 0.084507 0.075621 1\n Bi Bi3 1 0.500000 0.703053 0.029205 1\n Bi Bi4 1 0.500000 0.300418 0.225356 1\n Bi Bi5 1 0.500000 0.905604 0.174171 1\n Bi Bi6 1 0.500000 0.491410 0.376856 1\n Bi Bi7 1 0.500000 0.094396 0.325829 1\n Bi Bi8 1 0.500000 0.699582 0.274644 1\n Bi Bi9 1 0.500000 0.296947 0.470795 1\n Bi Bi10 1 0.500000 0.915493 0.424379 1\n", "surface_energy": 0.29665179467341074, "surface_energy_EV_PER_ANG2": 0.018515549539272425, "tasks": { "OUC": 1003, "slab": 1222 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63236259\n_cell_length_b 10.85997914\n_cell_length_c 22.68310077\n_cell_angle_alpha 100.02135549\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi16\n_cell_volume 1123.71672366\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.500000 0.625000 0.734375 1\n Bi Bi2 1 0.500000 0.875000 0.671875 1\n Bi Bi3 1 0.000000 0.250000 0.703125 1\n Bi Bi4 1 0.000000 0.500000 0.640625 1\n Bi Bi5 1 0.000000 0.750000 0.578125 1\n Bi Bi6 1 0.000000 0.000000 0.515625 1\n Bi Bi7 1 0.500000 0.125000 0.609375 1\n Bi Bi8 1 0.500000 0.375000 0.546875 1\n Bi Bi9 1 0.500000 0.625000 0.484375 1\n Bi Bi10 1 0.500000 0.875000 0.421875 1\n Bi Bi11 1 0.000000 0.250000 0.453125 1\n Bi Bi12 1 0.000000 0.500000 0.390625 1\n Bi Bi13 1 0.000000 0.750000 0.328125 1\n Bi Bi14 1 0.000000 0.000000 0.265625 1\n Bi Bi15 1 0.500000 0.125000 0.359375 1\n Bi Bi16 1 0.500000 0.375000 0.296875 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63236259\n_cell_length_b 10.85997914\n_cell_length_c 22.68310077\n_cell_angle_alpha 100.02135549\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi16\n_cell_volume 1123.71672366\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.500000 0.624124 0.736578 1\n Bi Bi2 1 0.500000 0.840180 0.671666 1\n Bi Bi3 1 0.000000 0.241371 0.702906 1\n Bi Bi4 1 0.000000 0.487202 0.658838 1\n Bi Bi5 1 0.000000 0.754908 0.578103 1\n Bi Bi6 1 0.000000 0.994643 0.520988 1\n Bi Bi7 1 0.500000 0.151306 0.610699 1\n Bi Bi8 1 0.500000 0.379663 0.540446 1\n Bi Bi9 1 0.500000 0.630357 0.479012 1\n Bi Bi10 1 0.500000 0.870092 0.421897 1\n Bi Bi11 1 0.000000 0.245337 0.459554 1\n Bi Bi12 1 0.000000 0.473694 0.389301 1\n Bi Bi13 1 0.000000 0.784820 0.328334 1\n Bi Bi14 1 0.000000 0.000876 0.263422 1\n Bi Bi15 1 0.500000 0.137798 0.341162 1\n Bi Bi16 1 0.500000 0.383629 0.297094 1\n", "surface_energy": 0.3122885462419839, "surface_energy_EV_PER_ANG2": 0.01949151885245306, "tasks": { "OUC": 2382, "slab": 2398 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.27486300\n_cell_length_b 3.27486300\n_cell_length_c 26.19890200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi4\n_cell_volume 280.976089171\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.500000 0.500000 0.062500 1\n Bi Bi2 1 0.500000 0.500000 0.187500 1\n Bi Bi3 1 0.500000 0.500000 0.312500 1\n Bi Bi4 1 0.500000 0.500000 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.27486300\n_cell_length_b 3.27486300\n_cell_length_c 26.19890200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi4\n_cell_volume 280.976089171\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.500000 0.500000 0.065738 1\n Bi Bi2 1 0.500000 0.500000 0.184017 1\n Bi Bi3 1 0.500000 0.500000 0.315983 1\n Bi Bi4 1 0.500000 0.500000 0.434262 1\n", "surface_energy": 0.22125482502167595, "surface_energy_EV_PER_ANG2": 0.013809640619238367, "tasks": { "OUC": 995, "slab": 1218 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69236484\n_cell_length_b 5.66120390\n_cell_length_c 31.73302226\n_cell_angle_alpha 90.97792151\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi12\n_cell_volume 842.846998077\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.000000 0.166667 0.083333 1\n Bi Bi2 1 0.500000 0.500000 0.125000 1\n Bi Bi3 1 0.000000 0.833333 0.166667 1\n Bi Bi4 1 0.500000 0.166667 0.208333 1\n Bi Bi5 1 0.000000 0.500000 0.000000 1\n Bi Bi6 1 0.500000 0.833333 0.041667 1\n Bi Bi7 1 0.000000 0.166667 0.333333 1\n Bi Bi8 1 0.500000 0.500000 0.375000 1\n Bi Bi9 1 0.000000 0.833333 0.416667 1\n Bi Bi10 1 0.500000 0.166667 0.458333 1\n Bi Bi11 1 0.000000 0.500000 0.250000 1\n Bi Bi12 1 0.500000 0.833333 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69236484\n_cell_length_b 5.66120390\n_cell_length_c 31.73302226\n_cell_angle_alpha 90.97792151\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi12\n_cell_volume 842.846998077\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.000000 0.160980 0.078545 1\n Bi Bi2 1 0.500000 0.507799 0.119218 1\n Bi Bi3 1 0.000000 0.809459 0.164610 1\n Bi Bi4 1 0.500000 0.162892 0.213773 1\n Bi Bi5 1 0.000000 0.463310 0.001624 1\n Bi Bi6 1 0.500000 0.792813 0.035935 1\n Bi Bi7 1 1.000000 0.159233 0.339060 1\n Bi Bi8 1 0.500000 0.505556 0.379840 1\n Bi Bi9 1 1.000000 0.874300 0.422323 1\n Bi Bi10 1 0.500000 0.203188 0.456774 1\n Bi Bi11 1 0.000000 0.503463 0.244562 1\n Bi Bi12 1 0.500000 0.857007 0.293736 1\n", "surface_energy": 0.30326013180212963, "surface_energy_EV_PER_ANG2": 0.01892800951988273, "tasks": { "OUC": 1046, "slab": 1185 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61943526\n_cell_length_b 9.83806164\n_cell_length_c 24.14555848\n_cell_angle_alpha 98.30024215\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.57828055\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi15\n_cell_volume 1054.82738781\n_cell_formula_units_Z 15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.900000 0.800000 0.266667 1\n Bi Bi2 1 0.500000 0.000000 0.333333 1\n Bi Bi3 1 0.200000 0.400000 0.300000 1\n Bi Bi4 1 0.800000 0.600000 0.366667 1\n Bi Bi5 1 0.400000 0.800000 0.433333 1\n Bi Bi6 1 0.100000 0.200000 0.400000 1\n Bi Bi7 1 0.700000 0.400000 0.466667 1\n Bi Bi8 1 0.300000 0.600000 0.533333 1\n Bi Bi9 1 0.000000 0.000000 0.500000 1\n Bi Bi10 1 0.600000 0.200000 0.566667 1\n Bi Bi11 1 0.200000 0.400000 0.633333 1\n Bi Bi12 1 0.900000 0.800000 0.600000 1\n Bi Bi13 1 0.500000 0.000000 0.666667 1\n Bi Bi14 1 0.100000 0.200000 0.733333 1\n Bi Bi15 1 0.800000 0.600000 0.700000 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61943526\n_cell_length_b 9.83806164\n_cell_length_c 24.14555848\n_cell_angle_alpha 98.30024215\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.57828055\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi15\n_cell_volume 1054.82738781\n_cell_formula_units_Z 15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.891687 0.783374 0.264452 1\n Bi Bi2 1 0.475451 0.950903 0.327692 1\n Bi Bi3 1 0.196728 0.393456 0.300263 1\n Bi Bi4 1 0.791552 0.583105 0.355399 1\n Bi Bi5 1 0.402022 0.804044 0.436925 1\n Bi Bi6 1 0.106598 0.213195 0.398610 1\n Bi Bi7 1 0.695414 0.390829 0.463801 1\n Bi Bi8 1 0.304586 0.609171 0.536199 1\n Bi Bi9 1 0.000000 0.000000 0.500000 1\n Bi Bi10 1 0.597978 0.195956 0.563075 1\n Bi Bi11 1 0.208448 0.416895 0.644601 1\n Bi Bi12 1 0.893402 0.786805 0.601390 1\n Bi Bi13 1 0.524549 0.049097 0.672308 1\n Bi Bi14 1 0.108313 0.216626 0.735548 1\n Bi Bi15 1 0.803272 0.606544 0.699737 1\n", "surface_energy": 0.36059034929706013, "surface_energy_EV_PER_ANG2": 0.022506280412507105, "tasks": { "OUC": 2366, "slab": 2390 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.67295962\n_cell_length_b 7.31637051\n_cell_length_c 26.42601148\n_cell_angle_alpha 93.10473675\n_cell_angle_beta 93.81142782\n_cell_angle_gamma 105.03142852\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi18\n_cell_volume 1054.04664767\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.866667 0.716667 0.716667 1\n Bi Bi2 1 0.466667 0.450000 0.783333 1\n Bi Bi3 1 0.666667 0.083333 0.750000 1\n Bi Bi4 1 0.466667 0.616667 0.616667 1\n Bi Bi5 1 0.066667 0.350000 0.683333 1\n Bi Bi6 1 0.266667 0.983333 0.650000 1\n Bi Bi7 1 0.066667 0.516667 0.516667 1\n Bi Bi8 1 0.666667 0.250000 0.583333 1\n Bi Bi9 1 0.866667 0.883333 0.550000 1\n Bi Bi10 1 0.666667 0.416667 0.416667 1\n Bi Bi11 1 0.266667 0.150000 0.483333 1\n Bi Bi12 1 0.466667 0.783333 0.450000 1\n Bi Bi13 1 0.266667 0.316667 0.316667 1\n Bi Bi14 1 0.866667 0.050000 0.383333 1\n Bi Bi15 1 0.066667 0.683333 0.350000 1\n Bi Bi16 1 0.866667 0.216667 0.216667 1\n Bi Bi17 1 0.466667 0.950000 0.283333 1\n Bi Bi18 1 0.666667 0.583333 0.250000 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.67295962\n_cell_length_b 7.31637051\n_cell_length_c 26.42601148\n_cell_angle_alpha 93.10473675\n_cell_angle_beta 93.81142782\n_cell_angle_gamma 105.03142852\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi18\n_cell_volume 1054.04664767\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.850269 0.697300 0.716106 1\n Bi Bi2 1 0.461907 0.450983 0.779745 1\n Bi Bi3 1 0.654902 0.100932 0.750257 1\n Bi Bi4 1 0.497563 0.630463 0.619376 1\n Bi Bi5 1 0.067006 0.344281 0.691078 1\n Bi Bi6 1 0.296898 0.987886 0.653719 1\n Bi Bi7 1 0.060907 0.509865 0.513969 1\n Bi Bi8 1 0.645565 0.246738 0.580910 1\n Bi Bi9 1 0.858844 0.880765 0.547139 1\n Bi Bi10 1 0.687769 0.419929 0.419090 1\n Bi Bi11 1 0.272427 0.156802 0.486031 1\n Bi Bi12 1 0.474490 0.785901 0.452861 1\n Bi Bi13 1 0.266328 0.322386 0.308922 1\n Bi Bi14 1 0.835771 0.036204 0.380624 1\n Bi Bi15 1 0.036436 0.678780 0.346281 1\n Bi Bi16 1 0.871427 0.215684 0.220255 1\n Bi Bi17 1 0.483065 0.969367 0.283894 1\n Bi Bi18 1 0.678432 0.565734 0.249743 1\n", "surface_energy": 0.2916024819810749, "surface_energy_EV_PER_ANG2": 0.018200396214826345, "tasks": { "OUC": 2360, "slab": 2380 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.60254430\n_cell_length_b 7.34005799\n_cell_length_c 39.22770077\n_cell_angle_alpha 91.42395515\n_cell_angle_beta 90.19987508\n_cell_angle_gamma 72.56153187\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi18\n_cell_volume 1263.91750158\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.722274 0.555569 0.097219 1\n Bi Bi2 1 0.500000 0.000000 0.125000 1\n Bi Bi3 1 0.944463 0.111079 0.069449 1\n Bi Bi4 1 0.277726 0.444431 0.152781 1\n Bi Bi5 1 0.055537 0.888921 0.180551 1\n Bi Bi6 1 0.833324 0.333326 0.208339 1\n Bi Bi7 1 0.611190 0.777780 0.236111 1\n Bi Bi8 1 0.388811 0.222220 0.013889 1\n Bi Bi9 1 0.166676 0.666674 0.041661 1\n Bi Bi10 1 0.722274 0.555569 0.347219 1\n Bi Bi11 1 0.500000 0.000000 0.375000 1\n Bi Bi12 1 0.944463 0.111079 0.319449 1\n Bi Bi13 1 0.277726 0.444431 0.402781 1\n Bi Bi14 1 0.055537 0.888921 0.430551 1\n Bi Bi15 1 0.833324 0.333326 0.458339 1\n Bi Bi16 1 0.611190 0.777780 0.486111 1\n Bi Bi17 1 0.388811 0.222220 0.263889 1\n Bi Bi18 1 0.166676 0.666674 0.291661 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.60254430\n_cell_length_b 7.34005799\n_cell_length_c 39.22770077\n_cell_angle_alpha 91.42395515\n_cell_angle_beta 90.19987508\n_cell_angle_gamma 72.56153187\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi18\n_cell_volume 1263.91750158\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.729376 0.557788 0.094331 1\n Bi Bi2 1 0.493484 0.002797 0.125734 1\n Bi Bi3 1 0.933386 0.120415 0.062551 1\n Bi Bi4 1 0.294858 0.423998 0.155420 1\n Bi Bi5 1 0.049145 0.889462 0.177382 1\n Bi Bi6 1 0.842559 0.328159 0.208278 1\n Bi Bi7 1 0.596985 0.794060 0.236106 1\n Bi Bi8 1 0.382524 0.223383 0.013543 1\n Bi Bi9 1 0.189933 0.637652 0.042923 1\n Bi Bi10 1 0.705129 0.575990 0.344579 1\n Bi Bi11 1 0.506507 0.997198 0.374266 1\n Bi Bi12 1 0.950843 0.110537 0.322618 1\n Bi Bi13 1 0.270625 0.442212 0.405670 1\n Bi Bi14 1 0.066665 0.879583 0.437452 1\n Bi Bi15 1 0.810050 0.362358 0.457076 1\n Bi Bi16 1 0.617493 0.776622 0.486460 1\n Bi Bi17 1 0.402993 0.205945 0.263891 1\n Bi Bi18 1 0.157446 0.671842 0.291722 1\n", "surface_energy": 0.25723001881505353, "surface_energy_EV_PER_ANG2": 0.01605503570811531, "tasks": { "OUC": 1037, "slab": 1198 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63187044\n_cell_length_b 10.35149853\n_cell_length_c 27.79122266\n_cell_angle_alpha 102.92817735\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 77.07182265\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi18\n_cell_volume 1264.04360525\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.833333 0.333333 0.263889 1\n Bi Bi2 1 0.666667 0.666667 0.291667 1\n Bi Bi3 1 0.000000 0.000000 0.402778 1\n Bi Bi4 1 0.500000 0.000000 0.319444 1\n Bi Bi5 1 0.333333 0.333333 0.347222 1\n Bi Bi6 1 0.166667 0.666667 0.375000 1\n Bi Bi7 1 0.833333 0.333333 0.430556 1\n Bi Bi8 1 0.666667 0.666667 0.458333 1\n Bi Bi9 1 0.000000 0.000000 0.569444 1\n Bi Bi10 1 0.500000 0.000000 0.486111 1\n Bi Bi11 1 0.333333 0.333333 0.513889 1\n Bi Bi12 1 0.166667 0.666667 0.541667 1\n Bi Bi13 1 0.833333 0.333333 0.597222 1\n Bi Bi14 1 0.666667 0.666667 0.625000 1\n Bi Bi15 1 0.000000 0.000000 0.736111 1\n Bi Bi16 1 0.500000 0.000000 0.652778 1\n Bi Bi17 1 0.333333 0.333333 0.680556 1\n Bi Bi18 1 0.166667 0.666667 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63187044\n_cell_length_b 10.35149853\n_cell_length_c 27.79122266\n_cell_angle_alpha 102.92817735\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 77.07182265\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi18\n_cell_volume 1264.04360525\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.842160 0.315679 0.266189 1\n Bi Bi2 1 0.686253 0.627494 0.288969 1\n Bi Bi3 1 0.006958 0.986085 0.379542 1\n Bi Bi4 1 0.499961 0.000078 0.307084 1\n Bi Bi5 1 0.345979 0.308041 0.339032 1\n Bi Bi6 1 0.164368 0.671265 0.364921 1\n Bi Bi7 1 0.832918 0.334164 0.442880 1\n Bi Bi8 1 0.676309 0.647382 0.461868 1\n Bi Bi9 1 0.000415 0.999169 0.557120 1\n Bi Bi10 1 0.493792 0.012416 0.484725 1\n Bi Bi11 1 0.339541 0.320917 0.515275 1\n Bi Bi12 1 0.157025 0.685952 0.538132 1\n Bi Bi13 1 0.826376 0.347248 0.620458 1\n Bi Bi14 1 0.668966 0.662069 0.635079 1\n Bi Bi15 1 0.991173 0.017654 0.733811 1\n Bi Bi16 1 0.487354 0.025292 0.660968 1\n Bi Bi17 1 0.333372 0.333255 0.692916 1\n Bi Bi18 1 0.147081 0.705840 0.711031 1\n", "surface_energy": 0.13442195330935275, "surface_energy_EV_PER_ANG2": 0.008389958801379091, "tasks": { "OUC": 2363, "slab": 2387 } }, { "area_fraction": 0.06141967336693428, "initial_structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62067694\n_cell_length_b 8.01251826\n_cell_length_c 24.12079354\n_cell_angle_alpha 99.27064742\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.75867247\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi12\n_cell_volume 842.912208073\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.187500 0.375000 0.354167 1\n Bi Bi2 1 0.437500 0.875000 0.270833 1\n Bi Bi3 1 0.812500 0.625000 0.312500 1\n Bi Bi4 1 0.312500 0.625000 0.479167 1\n Bi Bi5 1 0.562500 0.125000 0.395833 1\n Bi Bi6 1 0.937500 0.875000 0.437500 1\n Bi Bi7 1 0.437500 0.875000 0.604167 1\n Bi Bi8 1 0.687500 0.375000 0.520833 1\n Bi Bi9 1 0.062500 0.125000 0.562500 1\n Bi Bi10 1 0.562500 0.125000 0.729167 1\n Bi Bi11 1 0.812500 0.625000 0.645833 1\n Bi Bi12 1 0.187500 0.375000 0.687500 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62067694\n_cell_length_b 8.01251826\n_cell_length_c 24.12079354\n_cell_angle_alpha 99.27064742\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.75867247\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi12\n_cell_volume 842.912208073\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.187263 0.374527 0.348896 1\n Bi Bi2 1 0.463146 0.926292 0.274883 1\n Bi Bi3 1 0.849103 0.698207 0.308464 1\n Bi Bi4 1 0.310328 0.620656 0.463328 1\n Bi Bi5 1 0.581947 0.163894 0.389926 1\n Bi Bi6 1 0.930194 0.860389 0.434681 1\n Bi Bi7 1 0.418053 0.836106 0.610074 1\n Bi Bi8 1 0.689672 0.379344 0.536672 1\n Bi Bi9 1 0.069806 0.139611 0.565319 1\n Bi Bi10 1 0.536854 0.073708 0.725117 1\n Bi Bi11 1 0.812737 0.625473 0.651104 1\n Bi Bi12 1 0.150897 0.301793 0.691536 1\n", "surface_energy": 0.10793956879506128, "surface_energy_EV_PER_ANG2": 0.006737058292443206, "tasks": { "OUC": 2347, "slab": 2372 } }, { "area_fraction": 0.9385803266330657, "initial_structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63213490\n_cell_length_b 4.63213490\n_cell_length_c 22.67254854\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi6\n_cell_volume 421.30185331\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.666667 0.666667 0.208333 1\n Bi Bi2 1 0.000000 0.000000 0.125000 1\n Bi Bi3 1 0.333333 0.333333 0.041667 1\n Bi Bi4 1 0.666667 0.666667 0.458333 1\n Bi Bi5 1 0.000000 0.000000 0.375000 1\n Bi Bi6 1 0.333333 0.333333 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63213490\n_cell_length_b 4.63213490\n_cell_length_c 22.67254854\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi6\n_cell_volume 421.30185331\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.666667 0.666667 0.214761 1\n Bi Bi2 1 0.000000 0.000000 0.106789 1\n Bi Bi3 1 0.333333 0.333333 0.035883 1\n Bi Bi4 1 0.666667 0.666667 0.464117 1\n Bi Bi5 1 0.000000 0.000000 0.393211 1\n Bi Bi6 1 0.333333 0.333333 0.285239 1\n", "surface_energy": 0.07805801689305542, "surface_energy_EV_PER_ANG2": 0.004871998432747975, "tasks": { "OUC": 998, "slab": 1216 } } ], "weighted_surface_energy": 0.07989333205057371, "weighted_surface_energy_EV_PER_ANG2": 0.004986549800140237 }, { "e_above_hull": 0, "material_id": "mp-13", "polymorph": 0, "pretty_formula": "Fe", "shape_factor": 4.942328723584191, "spacegroup": { "number": 229, "symbol": "Im-3m" }, "surface_anisotropy": 0.030023793013743305, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.83159400\n_cell_length_b 10.20492296\n_cell_length_c 20.40984537\n_cell_angle_alpha 90.00000234\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe26\n_cell_volume 589.766945739\n_cell_formula_units_Z 26\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.000000 0.384610 0.451923 1\n Fe Fe2 1 0.000000 0.153846 0.374997 1\n Fe Fe3 1 0.000000 0.769225 0.413461 1\n Fe Fe4 1 0.000000 0.538463 0.336537 1\n Fe Fe5 1 0.000000 0.307695 0.259616 1\n Fe Fe6 1 0.000000 0.076922 0.182689 1\n Fe Fe7 1 0.000000 0.923078 0.298079 1\n Fe Fe8 1 0.000000 0.692305 0.221153 1\n Fe Fe9 1 0.000000 0.461537 0.144232 1\n Fe Fe10 1 0.000000 0.230775 0.067307 1\n Fe Fe11 1 0.000000 0.000000 0.490384 1\n Fe Fe12 1 0.000000 0.846154 0.105772 1\n Fe Fe13 1 0.000000 0.615390 0.028845 1\n Fe Fe14 1 0.500000 0.346154 0.355772 1\n Fe Fe15 1 0.500000 0.115390 0.278845 1\n Fe Fe16 1 0.500000 0.730775 0.317307 1\n Fe Fe17 1 0.500000 0.500000 0.240384 1\n Fe Fe18 1 0.500000 0.269225 0.163461 1\n Fe Fe19 1 0.500000 0.038463 0.086537 1\n Fe Fe20 1 0.500000 0.884610 0.201923 1\n Fe Fe21 1 0.500000 0.653846 0.124997 1\n Fe Fe22 1 0.500000 0.423078 0.048079 1\n Fe Fe23 1 0.500000 0.192305 0.471153 1\n Fe Fe24 1 0.500000 0.961537 0.394232 1\n Fe Fe25 1 0.500000 0.807695 0.009616 1\n Fe Fe26 1 0.500000 0.576922 0.432689 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.83159400\n_cell_length_b 10.20492296\n_cell_length_c 20.40984537\n_cell_angle_alpha 90.00000234\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe26\n_cell_volume 589.766945739\n_cell_formula_units_Z 26\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.000000 0.381214 0.455140 1\n Fe Fe2 1 0.000000 0.153386 0.375626 1\n Fe Fe3 1 0.000000 0.768539 0.418952 1\n Fe Fe4 1 0.000000 0.538682 0.339459 1\n Fe Fe5 1 0.000000 0.307917 0.259103 1\n Fe Fe6 1 0.000000 0.077093 0.180058 1\n Fe Fe7 1 0.000000 0.922778 0.297691 1\n Fe Fe8 1 0.000000 0.691894 0.222288 1\n Fe Fe9 1 0.000000 0.461503 0.142424 1\n Fe Fe10 1 0.000000 0.232945 0.062964 1\n Fe Fe11 1 0.000000 0.990619 0.487322 1\n Fe Fe12 1 0.000000 0.847336 0.106333 1\n Fe Fe13 1 0.000000 0.621321 0.026896 1\n Fe Fe14 1 0.500000 0.346174 0.357563 1\n Fe Fe15 1 0.500000 0.115805 0.277725 1\n Fe Fe16 1 0.500000 0.730601 0.319959 1\n Fe Fe17 1 0.500000 0.499822 0.240894 1\n Fe Fe18 1 0.500000 0.269004 0.160542 1\n Fe Fe19 1 0.500000 0.039105 0.081062 1\n Fe Fe20 1 0.500000 0.884916 0.202314 1\n Fe Fe21 1 0.500000 0.654277 0.124370 1\n Fe Fe22 1 0.500000 0.426469 0.044834 1\n Fe Fe23 1 0.500000 0.186433 0.473075 1\n Fe Fe24 1 0.500000 0.960314 0.393680 1\n Fe Fe25 1 0.500000 0.817123 0.012682 1\n Fe Fe26 1 0.500000 0.574729 0.437032 1\n", "surface_energy": 2.555196651795964, "surface_energy_EV_PER_ANG2": 0.15948283825822318, "tasks": { "OUC": 2019, "slab": 2020 } }, { "area_fraction": 0.39220966776449917, "initial_structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.45135593\n_cell_length_b 2.45135593\n_cell_length_c 24.01702749\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.46274731\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe6\n_cell_volume 136.075031364\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.500000 0.500000 0.916667 1\n Fe Fe2 1 0.000000 0.000000 0.000000 1\n Fe Fe3 1 0.500000 0.500000 0.750000 1\n Fe Fe4 1 0.000000 0.000000 0.833333 1\n Fe Fe5 1 0.500000 0.500000 0.583333 1\n Fe Fe6 1 0.000000 0.000000 0.666667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.45135593\n_cell_length_b 2.45135593\n_cell_length_c 24.01702749\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.46274731\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe6\n_cell_volume 136.075031364\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.500000 0.500000 0.917607 1\n Fe Fe2 1 0.000000 0.000000 0.001014 1\n Fe Fe3 1 0.500000 0.500000 0.749919 1\n Fe Fe4 1 0.000000 0.000000 0.833414 1\n Fe Fe5 1 0.500000 0.500000 0.582319 1\n Fe Fe6 1 0.000000 0.000000 0.665727 1\n", "surface_energy": 2.447093554432936, "surface_energy_EV_PER_ANG2": 0.1527355733148996, "tasks": { "OUC": 354, "slab": 355 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.83137200\n_cell_length_b 4.69383487\n_cell_length_c 35.80205446\n_cell_angle_alpha 89.99999566\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.55405345\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe20\n_cell_volume 453.651962225\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.700000 0.400000 0.462500 1\n Fe Fe2 1 0.400000 0.800000 0.437500 1\n Fe Fe3 1 0.100000 0.200000 0.412500 1\n Fe Fe4 1 0.800000 0.600000 0.387500 1\n Fe Fe5 1 0.500000 0.000000 0.362500 1\n Fe Fe6 1 0.200000 0.400000 0.337500 1\n Fe Fe7 1 0.900000 0.800000 0.312500 1\n Fe Fe8 1 0.600000 0.200000 0.287500 1\n Fe Fe9 1 0.300000 0.600000 0.262500 1\n Fe Fe10 1 0.000000 0.000000 0.487500 1\n Fe Fe11 1 0.700000 0.400000 0.712500 1\n Fe Fe12 1 0.400000 0.800000 0.687500 1\n Fe Fe13 1 0.100000 0.200000 0.662500 1\n Fe Fe14 1 0.800000 0.600000 0.637500 1\n Fe Fe15 1 0.500000 0.000000 0.612500 1\n Fe Fe16 1 0.200000 0.400000 0.587500 1\n Fe Fe17 1 0.900000 0.800000 0.562500 1\n Fe Fe18 1 0.600000 0.200000 0.537500 1\n Fe Fe19 1 0.300000 0.600000 0.512500 1\n Fe Fe20 1 0.000000 0.000000 0.737500 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.83137200\n_cell_length_b 4.69383487\n_cell_length_c 35.80205446\n_cell_angle_alpha 89.99999566\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.55405345\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe20\n_cell_volume 453.651962225\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.699339 0.398678 0.462154 1\n Fe Fe2 1 0.399383 0.798765 0.436939 1\n Fe Fe3 1 0.098440 0.196880 0.411832 1\n Fe Fe4 1 0.797790 0.595580 0.386418 1\n Fe Fe5 1 0.497483 0.994966 0.361629 1\n Fe Fe6 1 0.196114 0.392227 0.335936 1\n Fe Fe7 1 0.899340 0.798680 0.310973 1\n Fe Fe8 1 0.601937 0.203874 0.286928 1\n Fe Fe9 1 0.313742 0.627483 0.262802 1\n Fe Fe10 1 0.999972 0.999944 0.487553 1\n Fe Fe11 1 0.698063 0.396126 0.713072 1\n Fe Fe12 1 0.400660 0.801320 0.689027 1\n Fe Fe13 1 0.103886 0.207773 0.664064 1\n Fe Fe14 1 0.802517 0.605034 0.638371 1\n Fe Fe15 1 0.502210 0.004420 0.613583 1\n Fe Fe16 1 0.201560 0.403120 0.588168 1\n Fe Fe17 1 0.900617 0.801235 0.563061 1\n Fe Fe18 1 0.600661 0.201322 0.537846 1\n Fe Fe19 1 0.300028 0.600056 0.512447 1\n Fe Fe20 1 0.986258 0.972517 0.737198 1\n", "surface_energy": 3.4342447784035555, "surface_energy_EV_PER_ANG2": 0.21434870938341252, "tasks": { "OUC": 2018, "slab": 2371 } }, { "area_fraction": 0.1594642178877615, "initial_structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.83079700\n_cell_length_b 6.32870742\n_cell_length_c 25.31483102\n_cell_angle_alpha 89.99999899\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe20\n_cell_volume 453.522437195\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.000000 0.600000 0.200000 1\n Fe Fe2 1 0.000000 0.200000 0.150000 1\n Fe Fe3 1 0.000000 0.800000 0.100000 1\n Fe Fe4 1 0.000000 0.400000 0.050000 1\n Fe Fe5 1 0.000000 0.000000 0.000000 1\n Fe Fe6 1 0.500000 0.500000 0.125000 1\n Fe Fe7 1 0.500000 0.100000 0.075000 1\n Fe Fe8 1 0.500000 0.700000 0.025000 1\n Fe Fe9 1 0.500000 0.300000 0.225000 1\n Fe Fe10 1 0.500000 0.900000 0.175000 1\n Fe Fe11 1 0.000000 0.600000 0.450000 1\n Fe Fe12 1 0.000000 0.200000 0.400000 1\n Fe Fe13 1 0.000000 0.800000 0.350000 1\n Fe Fe14 1 0.000000 0.400000 0.300000 1\n Fe Fe15 1 0.000000 0.000000 0.250000 1\n Fe Fe16 1 0.500000 0.500000 0.375000 1\n Fe Fe17 1 0.500000 0.100000 0.325000 1\n Fe Fe18 1 0.500000 0.700000 0.275000 1\n Fe Fe19 1 0.500000 0.300000 0.475000 1\n Fe Fe20 1 0.500000 0.900000 0.425000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.83079700\n_cell_length_b 6.32870742\n_cell_length_c 25.31483102\n_cell_angle_alpha 89.99999899\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe20\n_cell_volume 453.522437195\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.000000 0.599687 0.199538 1\n Fe Fe2 1 0.000000 0.201428 0.150100 1\n Fe Fe3 1 0.000000 0.800123 0.098279 1\n Fe Fe4 1 0.000000 0.402766 0.045544 1\n Fe Fe5 1 0.000000 0.020001 0.001385 1\n Fe Fe6 1 0.500000 0.499443 0.123104 1\n Fe Fe7 1 0.500000 0.104011 0.074895 1\n Fe Fe8 1 0.500000 0.710313 0.021805 1\n Fe Fe9 1 0.500000 0.300519 0.225131 1\n Fe Fe10 1 0.500000 0.899571 0.174628 1\n Fe Fe11 1 0.000000 0.589687 0.453195 1\n Fe Fe12 1 0.000000 0.195989 0.400105 1\n Fe Fe13 1 0.000000 0.800557 0.351896 1\n Fe Fe14 1 0.000000 0.400429 0.300372 1\n Fe Fe15 1 0.000000 0.999481 0.249869 1\n Fe Fe16 1 0.500000 0.499877 0.376721 1\n Fe Fe17 1 0.500000 0.098572 0.324900 1\n Fe Fe18 1 0.500000 0.700313 0.275462 1\n Fe Fe19 1 0.500000 0.279999 0.473615 1\n Fe Fe20 1 0.500000 0.897234 0.429456 1\n", "surface_energy": 2.5665563719708597, "surface_energy_EV_PER_ANG2": 0.1601918562565202, "tasks": { "OUC": 351, "slab": 356 } }, { "area_fraction": 0.03165306300371651, "initial_structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.00385497\n_cell_length_b 4.69459134\n_cell_length_c 28.97537502\n_cell_angle_alpha 90.83950605\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe24\n_cell_volume 544.576098912\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.500000 0.260417 0.989583 1\n Fe Fe2 1 0.500000 0.802083 0.947917 1\n Fe Fe3 1 0.000000 0.531250 0.968750 1\n Fe Fe4 1 0.000000 0.072917 0.927083 1\n Fe Fe5 1 0.000000 0.614583 0.885417 1\n Fe Fe6 1 0.000000 0.156250 0.843750 1\n Fe Fe7 1 0.500000 0.343750 0.906250 1\n Fe Fe8 1 0.500000 0.885417 0.864583 1\n Fe Fe9 1 0.500000 0.427083 0.822917 1\n Fe Fe10 1 0.500000 0.968750 0.781250 1\n Fe Fe11 1 0.000000 0.697917 0.802083 1\n Fe Fe12 1 0.000000 0.239583 0.760417 1\n Fe Fe13 1 0.000000 0.781250 0.718750 1\n Fe Fe14 1 0.000000 0.322917 0.677083 1\n Fe Fe15 1 0.500000 0.510417 0.739583 1\n Fe Fe16 1 0.500000 0.052083 0.697917 1\n Fe Fe17 1 0.500000 0.593750 0.656250 1\n Fe Fe18 1 0.500000 0.135417 0.614583 1\n Fe Fe19 1 0.000000 0.864583 0.635417 1\n Fe Fe20 1 0.000000 0.406250 0.593750 1\n Fe Fe21 1 0.000000 0.947917 0.552083 1\n Fe Fe22 1 0.000000 0.489583 0.510417 1\n Fe Fe23 1 0.500000 0.677083 0.572917 1\n Fe Fe24 1 0.500000 0.218750 0.531250 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.00385497\n_cell_length_b 4.69459134\n_cell_length_c 28.97537502\n_cell_angle_alpha 90.83950605\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe24\n_cell_volume 544.576098912\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.500000 0.254880 0.986602 1\n Fe Fe2 1 0.500000 0.791253 0.947833 1\n Fe Fe3 1 0.000000 0.547450 0.970067 1\n Fe Fe4 1 0.000000 0.075191 0.931800 1\n Fe Fe5 1 -0.000000 0.615736 0.886124 1\n Fe Fe6 1 0.000000 0.156011 0.844471 1\n Fe Fe7 1 0.500000 0.341052 0.906614 1\n Fe Fe8 1 0.500000 0.885324 0.864820 1\n Fe Fe9 1 0.500000 0.426345 0.823027 1\n Fe Fe10 1 0.500000 0.968273 0.781274 1\n Fe Fe11 1 0.000000 0.697421 0.802253 1\n Fe Fe12 1 -0.000000 0.239579 0.760453 1\n Fe Fe13 1 0.000000 0.781727 0.718726 1\n Fe Fe14 1 0.000000 0.323655 0.676973 1\n Fe Fe15 1 0.500000 0.510421 0.739547 1\n Fe Fe16 1 0.500000 0.052579 0.697747 1\n Fe Fe17 1 0.500000 0.593989 0.655529 1\n Fe Fe18 1 0.500000 0.134264 0.613876 1\n Fe Fe19 1 -0.000000 0.864676 0.635180 1\n Fe Fe20 1 -0.000000 0.408948 0.593386 1\n Fe Fe21 1 0.000000 0.958747 0.552167 1\n Fe Fe22 1 0.000000 0.495120 0.513398 1\n Fe Fe23 1 0.500000 0.674809 0.568200 1\n Fe Fe24 1 0.500000 0.202550 0.529933 1\n", "surface_energy": 2.676345508042624, "surface_energy_EV_PER_ANG2": 0.16704435546370897, "tasks": { "OUC": 2055, "slab": 2056 } }, { "area_fraction": 0.14327232606915022, "initial_structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.83092600\n_cell_length_b 2.83092600\n_cell_length_c 22.64740800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe8\n_cell_volume 181.49954404\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.000000 0.000000 0.000000 1\n Fe Fe2 1 0.500000 0.500000 0.062500 1\n Fe Fe3 1 0.000000 0.000000 0.125000 1\n Fe Fe4 1 0.500000 0.500000 0.187500 1\n Fe Fe5 1 0.000000 0.000000 0.250000 1\n Fe Fe6 1 0.500000 0.500000 0.312500 1\n Fe Fe7 1 0.000000 0.000000 0.375000 1\n Fe Fe8 1 0.500000 0.500000 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.83092600\n_cell_length_b 2.83092600\n_cell_length_c 22.64740800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe8\n_cell_volume 181.49954404\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.000000 0.000000 0.995530 1\n Fe Fe2 1 0.500000 0.500000 0.057877 1\n Fe Fe3 1 0.000000 0.000000 0.122957 1\n Fe Fe4 1 0.500000 0.500000 0.187074 1\n Fe Fe5 1 0.000000 0.000000 0.250426 1\n Fe Fe6 1 0.500000 0.500000 0.314543 1\n Fe Fe7 1 0.000000 0.000000 0.379623 1\n Fe Fe8 1 0.500000 0.500000 0.441970 1\n", "surface_energy": 2.499285483135932, "surface_energy_EV_PER_ANG2": 0.15599313743149085, "tasks": { "OUC": 348, "slab": 349 } }, { "area_fraction": 0.19367233655761967, "initial_structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.45121159\n_cell_length_b 4.00305452\n_cell_length_c 27.72829015\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 89.98895485\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe12\n_cell_volume 272.079229752\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.000000 0.000000 0.000000 1\n Fe Fe2 1 0.333331 0.500000 0.958333 1\n Fe Fe3 1 0.666669 0.000000 0.916667 1\n Fe Fe4 1 0.000000 0.500000 0.875000 1\n Fe Fe5 1 0.333331 0.000000 0.833333 1\n Fe Fe6 1 0.666669 0.500000 0.791667 1\n Fe Fe7 1 0.000000 0.000000 0.750000 1\n Fe Fe8 1 0.333331 0.500000 0.708333 1\n Fe Fe9 1 0.666669 0.000000 0.666667 1\n Fe Fe10 1 0.000000 0.500000 0.625000 1\n Fe Fe11 1 0.333331 0.000000 0.583333 1\n Fe Fe12 1 0.666669 0.500000 0.541667 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.45121159\n_cell_length_b 4.00305452\n_cell_length_c 27.72829015\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 89.98895485\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe12\n_cell_volume 272.079229752\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.936394 0.000000 0.000152 1\n Fe Fe2 1 0.340791 0.500000 0.961561 1\n Fe Fe3 1 0.660032 0.000000 0.917495 1\n Fe Fe4 1 0.999590 0.500000 0.875634 1\n Fe Fe5 1 0.335161 0.000000 0.833550 1\n Fe Fe6 1 0.667733 0.500000 0.791753 1\n Fe Fe7 1 0.000068 0.000000 0.749885 1\n Fe Fe8 1 0.332764 0.500000 0.708105 1\n Fe Fe9 1 0.667555 0.000000 0.666018 1\n Fe Fe10 1 0.006193 0.500000 0.624167 1\n Fe Fe11 1 0.325229 0.000000 0.580132 1\n Fe Fe12 1 0.728489 0.500000 0.541549 1\n", "surface_energy": 2.608653130824035, "surface_energy_EV_PER_ANG2": 0.16281932940175053, "tasks": { "OUC": 655, "slab": 1283 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.00222438\n_cell_length_b 8.49105742\n_cell_length_c 20.80005299\n_cell_angle_alpha 97.83642076\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.63129169\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe30\n_cell_volume 680.146149749\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.658333 0.316667 0.341667 1\n Fe Fe2 1 0.358333 0.716667 0.308333 1\n Fe Fe3 1 0.058333 0.116667 0.275000 1\n Fe Fe4 1 0.908333 0.816667 0.258333 1\n Fe Fe5 1 0.508333 0.016667 0.325000 1\n Fe Fe6 1 0.208333 0.416667 0.291667 1\n Fe Fe7 1 0.558333 0.116667 0.441667 1\n Fe Fe8 1 0.258333 0.516667 0.408333 1\n Fe Fe9 1 0.958333 0.916667 0.375000 1\n Fe Fe10 1 0.808333 0.616667 0.358333 1\n Fe Fe11 1 0.408333 0.816667 0.425000 1\n Fe Fe12 1 0.108333 0.216667 0.391667 1\n Fe Fe13 1 0.458333 0.916667 0.541667 1\n Fe Fe14 1 0.158333 0.316667 0.508333 1\n Fe Fe15 1 0.858333 0.716667 0.475000 1\n Fe Fe16 1 0.708333 0.416667 0.458333 1\n Fe Fe17 1 0.308333 0.616667 0.525000 1\n Fe Fe18 1 0.008333 0.016667 0.491667 1\n Fe Fe19 1 0.358333 0.716667 0.641667 1\n Fe Fe20 1 0.058333 0.116667 0.608333 1\n Fe Fe21 1 0.758333 0.516667 0.575000 1\n Fe Fe22 1 0.608333 0.216667 0.558333 1\n Fe Fe23 1 0.208333 0.416667 0.625000 1\n Fe Fe24 1 0.908333 0.816667 0.591667 1\n Fe Fe25 1 0.258333 0.516667 0.741667 1\n Fe Fe26 1 0.958333 0.916667 0.708333 1\n Fe Fe27 1 0.658333 0.316667 0.675000 1\n Fe Fe28 1 0.508333 0.016667 0.658333 1\n Fe Fe29 1 0.108333 0.216667 0.725000 1\n Fe Fe30 1 0.808333 0.616667 0.691667 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.00222438\n_cell_length_b 8.49105742\n_cell_length_c 20.80005299\n_cell_angle_alpha 97.83642076\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.63129169\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe30\n_cell_volume 680.146149749\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.654538 0.309077 0.337506 1\n Fe Fe2 1 0.360160 0.720321 0.310628 1\n Fe Fe3 1 0.061475 0.122951 0.275151 1\n Fe Fe4 1 0.909455 0.818911 0.262482 1\n Fe Fe5 1 0.505926 0.011852 0.321128 1\n Fe Fe6 1 0.212446 0.424894 0.291206 1\n Fe Fe7 1 0.557948 0.115897 0.441473 1\n Fe Fe8 1 0.257397 0.514794 0.407208 1\n Fe Fe9 1 0.958153 0.916308 0.374868 1\n Fe Fe10 1 0.804276 0.608552 0.352331 1\n Fe Fe11 1 0.407603 0.815207 0.425155 1\n Fe Fe12 1 0.108077 0.216155 0.390602 1\n Fe Fe13 1 0.458627 0.917254 0.542694 1\n Fe Fe14 1 0.158449 0.316898 0.508228 1\n Fe Fe15 1 0.857845 0.715691 0.474543 1\n Fe Fe16 1 0.708039 0.416080 0.457306 1\n Fe Fe17 1 0.308821 0.617643 0.525457 1\n Fe Fe18 1 0.008217 0.016436 0.491772 1\n Fe Fe19 1 0.362391 0.724782 0.647669 1\n Fe Fe20 1 0.058589 0.117179 0.609398 1\n Fe Fe21 1 0.759063 0.518127 0.574845 1\n Fe Fe22 1 0.608718 0.217437 0.558527 1\n Fe Fe23 1 0.208513 0.417026 0.625132 1\n Fe Fe24 1 0.909269 0.818540 0.592792 1\n Fe Fe25 1 0.257211 0.514423 0.737518 1\n Fe Fe26 1 0.954220 0.908440 0.708794 1\n Fe Fe27 1 0.660740 0.321482 0.678872 1\n Fe Fe28 1 0.512128 0.024257 0.662494 1\n Fe Fe29 1 0.105191 0.210383 0.724849 1\n Fe Fe30 1 0.806506 0.613013 0.689372 1\n", "surface_energy": 2.684729446349854, "surface_energy_EV_PER_ANG2": 0.16756763975812092, "tasks": { "OUC": 2334, "slab": 2629 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.45133284\n_cell_length_b 6.16889206\n_cell_length_c 27.26191234\n_cell_angle_alpha 87.96121922\n_cell_angle_beta 88.29539801\n_cell_angle_gamma 82.38431776\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe18\n_cell_volume 408.229399238\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.888889 0.486111 0.513889 1\n Fe Fe2 1 0.555556 0.319444 0.680556 1\n Fe Fe3 1 0.222222 0.402778 0.597222 1\n Fe Fe4 1 0.111108 0.597222 0.736111 1\n Fe Fe5 1 0.777775 0.680555 0.652778 1\n Fe Fe6 1 0.444442 0.763888 0.569444 1\n Fe Fe7 1 0.333336 0.958334 0.708333 1\n Fe Fe8 1 0.000003 0.041667 0.625000 1\n Fe Fe9 1 0.666669 0.125000 0.541667 1\n Fe Fe10 1 0.888889 0.736111 0.263889 1\n Fe Fe11 1 0.555556 0.569444 0.430556 1\n Fe Fe12 1 0.222222 0.652778 0.347222 1\n Fe Fe13 1 0.111108 0.847222 0.486111 1\n Fe Fe14 1 0.777775 0.930555 0.402778 1\n Fe Fe15 1 0.444442 0.013888 0.319444 1\n Fe Fe16 1 0.333336 0.208334 0.458333 1\n Fe Fe17 1 0.000003 0.291667 0.375000 1\n Fe Fe18 1 0.666669 0.375000 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.45133284\n_cell_length_b 6.16889206\n_cell_length_c 27.26191234\n_cell_angle_alpha 87.96121922\n_cell_angle_beta 88.29539801\n_cell_angle_gamma 82.38431776\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe18\n_cell_volume 408.229399238\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.889752 0.485969 0.514006 1\n Fe Fe2 1 0.586831 0.316882 0.682730 1\n Fe Fe3 1 0.227263 0.402973 0.597563 1\n Fe Fe4 1 0.071722 0.595593 0.734489 1\n Fe Fe5 1 0.775034 0.681724 0.653097 1\n Fe Fe6 1 0.445975 0.764615 0.569402 1\n Fe Fe7 1 0.328261 0.959829 0.710800 1\n Fe Fe8 1 0.008411 0.042684 0.625978 1\n Fe Fe9 1 0.669553 0.124739 0.541856 1\n Fe Fe10 1 0.928602 0.737894 0.265492 1\n Fe Fe11 1 0.553945 0.568644 0.430584 1\n Fe Fe12 1 0.224969 0.651563 0.346920 1\n Fe Fe13 1 0.110060 0.847364 0.485993 1\n Fe Fe14 1 0.772703 0.930243 0.402427 1\n Fe Fe15 1 0.413368 0.016425 0.317276 1\n Fe Fe16 1 0.330342 0.208632 0.458148 1\n Fe Fe17 1 0.991566 0.290640 0.374031 1\n Fe Fe18 1 0.671642 0.373585 0.289208 1\n", "surface_energy": 2.632711570819793, "surface_energy_EV_PER_ANG2": 0.16432093918661456, "tasks": { "OUC": 2727, "slab": 2780 } }, { "area_fraction": 0.018312978918517256, "initial_structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.00278088\n_cell_length_b 6.32877809\n_cell_length_c 33.96392301\n_cell_angle_alpha 89.99792978\n_cell_angle_beta 89.99763812\n_cell_angle_gamma 71.55803414\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe36\n_cell_volume 816.212147623\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.777772 0.444441 0.027777 1\n Fe Fe2 1 0.555559 0.888892 0.055555 1\n Fe Fe3 1 0.000000 0.000000 0.250000 1\n Fe Fe4 1 0.333332 0.333329 0.083332 1\n Fe Fe5 1 0.111120 0.777774 0.111111 1\n Fe Fe6 1 0.888880 0.222226 0.138890 1\n Fe Fe7 1 0.666668 0.666671 0.166668 1\n Fe Fe8 1 0.444441 0.111108 0.194445 1\n Fe Fe9 1 0.222227 0.555559 0.222223 1\n Fe Fe10 1 0.722228 0.555559 0.097223 1\n Fe Fe11 1 0.500000 0.000000 0.125001 1\n Fe Fe12 1 0.944441 0.111108 0.069445 1\n Fe Fe13 1 0.277773 0.444440 0.152778 1\n Fe Fe14 1 0.055558 0.888893 0.180555 1\n Fe Fe15 1 0.833333 0.333327 0.208332 1\n Fe Fe16 1 0.611120 0.777775 0.236110 1\n Fe Fe17 1 0.388880 0.222225 0.013889 1\n Fe Fe18 1 0.166668 0.666671 0.041667 1\n Fe Fe19 1 0.777772 0.444441 0.277777 1\n Fe Fe20 1 0.555559 0.888892 0.305555 1\n Fe Fe21 1 0.000000 0.000000 0.500000 1\n Fe Fe22 1 0.333332 0.333329 0.333332 1\n Fe Fe23 1 0.111120 0.777774 0.361111 1\n Fe Fe24 1 0.888880 0.222226 0.388890 1\n Fe Fe25 1 0.666668 0.666671 0.416668 1\n Fe Fe26 1 0.444441 0.111108 0.444445 1\n Fe Fe27 1 0.222227 0.555559 0.472223 1\n Fe Fe28 1 0.722228 0.555559 0.347223 1\n Fe Fe29 1 0.500000 0.000000 0.375001 1\n Fe Fe30 1 0.944441 0.111108 0.319445 1\n Fe Fe31 1 0.277773 0.444440 0.402778 1\n Fe Fe32 1 0.055558 0.888893 0.430555 1\n Fe Fe33 1 0.833333 0.333327 0.458332 1\n Fe Fe34 1 0.611120 0.777775 0.486110 1\n Fe Fe35 1 0.388880 0.222225 0.263889 1\n Fe Fe36 1 0.166668 0.666671 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.00278088\n_cell_length_b 6.32877809\n_cell_length_c 33.96392301\n_cell_angle_alpha 89.99792978\n_cell_angle_beta 89.99763812\n_cell_angle_gamma 71.55803414\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe36\n_cell_volume 816.212147623\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.772165 0.455975 0.026996 1\n Fe Fe2 1 0.558034 0.884136 0.055436 1\n Fe Fe3 1 0.000049 0.999848 0.250063 1\n Fe Fe4 1 0.333305 0.333495 0.082343 1\n Fe Fe5 1 0.110781 0.778517 0.110192 1\n Fe Fe6 1 0.889410 0.221076 0.138297 1\n Fe Fe7 1 0.666712 0.666396 0.166630 1\n Fe Fe8 1 0.444538 0.110660 0.194361 1\n Fe Fe9 1 0.222373 0.555142 0.222093 1\n Fe Fe10 1 0.722731 0.554685 0.096578 1\n Fe Fe11 1 0.499941 0.000087 0.124466 1\n Fe Fe12 1 0.945960 0.108271 0.065538 1\n Fe Fe13 1 0.277819 0.444156 0.152469 1\n Fe Fe14 1 0.055642 0.888548 0.180365 1\n Fe Fe15 1 0.833488 0.332799 0.208218 1\n Fe Fe16 1 0.611277 0.777393 0.236104 1\n Fe Fe17 1 0.389332 0.221665 0.016019 1\n Fe Fe18 1 0.165315 0.669599 0.039716 1\n Fe Fe19 1 0.777420 0.445061 0.277815 1\n Fe Fe20 1 0.555219 0.889684 0.305696 1\n Fe Fe21 1 0.999813 0.000246 0.497839 1\n Fe Fe22 1 0.333072 0.333870 0.333541 1\n Fe Fe23 1 0.111035 0.778126 0.361427 1\n Fe Fe24 1 0.888926 0.222200 0.389422 1\n Fe Fe25 1 0.666237 0.667475 0.417300 1\n Fe Fe26 1 0.443067 0.113744 0.448324 1\n Fe Fe27 1 0.223834 0.552264 0.474122 1\n Fe Fe28 1 0.722059 0.556037 0.347271 1\n Fe Fe29 1 0.499439 0.001165 0.375602 1\n Fe Fe30 1 0.944161 0.111753 0.319565 1\n Fe Fe31 1 0.278141 0.443656 0.403680 1\n Fe Fe32 1 0.055631 0.888642 0.431535 1\n Fe Fe33 1 0.831061 0.337799 0.458424 1\n Fe Fe34 1 0.617107 0.765778 0.486860 1\n Fe Fe35 1 0.388565 0.222690 0.263863 1\n Fe Fe36 1 0.166340 0.667360 0.291831 1\n", "surface_energy": 2.6553981543117944, "surface_energy_EV_PER_ANG2": 0.1657369244193533, "tasks": { "OUC": 366, "slab": 376 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.00279573\n_cell_length_b 8.94990449\n_cell_length_c 24.01677507\n_cell_angle_alpha 102.91718348\n_cell_angle_beta 89.99780878\n_cell_angle_gamma 77.08281072\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe36\n_cell_volume 816.264154832\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.833335 0.333328 0.270833 1\n Fe Fe2 1 0.666665 0.666672 0.298611 1\n Fe Fe3 1 0.000000 0.000000 0.409722 1\n Fe Fe4 1 0.500000 0.000000 0.326389 1\n Fe Fe5 1 0.333335 0.333328 0.354166 1\n Fe Fe6 1 0.166665 0.666672 0.381945 1\n Fe Fe7 1 0.750000 0.500000 0.368056 1\n Fe Fe8 1 0.583335 0.833328 0.395833 1\n Fe Fe9 1 0.916665 0.166672 0.340278 1\n Fe Fe10 1 0.416665 0.166672 0.256945 1\n Fe Fe11 1 0.250000 0.500000 0.284722 1\n Fe Fe12 1 0.083335 0.833328 0.312500 1\n Fe Fe13 1 0.833335 0.333328 0.437500 1\n Fe Fe14 1 0.666665 0.666672 0.465278 1\n Fe Fe15 1 0.000000 0.000000 0.576389 1\n Fe Fe16 1 0.500000 0.000000 0.493056 1\n Fe Fe17 1 0.333335 0.333328 0.520833 1\n Fe Fe18 1 0.166665 0.666672 0.548611 1\n Fe Fe19 1 0.750000 0.500000 0.534722 1\n Fe Fe20 1 0.583335 0.833328 0.562500 1\n Fe Fe21 1 0.916665 0.166672 0.506945 1\n Fe Fe22 1 0.416665 0.166672 0.423611 1\n Fe Fe23 1 0.250000 0.500000 0.451389 1\n Fe Fe24 1 0.083335 0.833328 0.479166 1\n Fe Fe25 1 0.833335 0.333328 0.604166 1\n Fe Fe26 1 0.666665 0.666672 0.631945 1\n Fe Fe27 1 0.000000 0.000000 0.743056 1\n Fe Fe28 1 0.500000 0.000000 0.659722 1\n Fe Fe29 1 0.333335 0.333328 0.687500 1\n Fe Fe30 1 0.166665 0.666672 0.715278 1\n Fe Fe31 1 0.750000 0.500000 0.701389 1\n Fe Fe32 1 0.583335 0.833328 0.729166 1\n Fe Fe33 1 0.916665 0.166672 0.673611 1\n Fe Fe34 1 0.416665 0.166672 0.590278 1\n Fe Fe35 1 0.250000 0.500000 0.618056 1\n Fe Fe36 1 0.083335 0.833328 0.645833 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.00279573\n_cell_length_b 8.94990449\n_cell_length_c 24.01677507\n_cell_angle_alpha 102.91718348\n_cell_angle_beta 89.99780878\n_cell_angle_gamma 77.08281072\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe36\n_cell_volume 816.264154832\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.829887 0.340700 0.270063 1\n Fe Fe2 1 0.665443 0.669420 0.297681 1\n Fe Fe3 1 0.000443 0.999170 0.408483 1\n Fe Fe4 1 0.503066 0.994209 0.326236 1\n Fe Fe5 1 0.334283 0.331562 0.353131 1\n Fe Fe6 1 0.166600 0.666904 0.380888 1\n Fe Fe7 1 0.750291 0.499529 0.367175 1\n Fe Fe8 1 0.583837 0.832303 0.395282 1\n Fe Fe9 1 0.920568 0.159024 0.334781 1\n Fe Fe10 1 0.416216 0.168146 0.260319 1\n Fe Fe11 1 0.249528 0.501334 0.284148 1\n Fe Fe12 1 0.083947 0.832289 0.309579 1\n Fe Fe13 1 0.833900 0.332124 0.436581 1\n Fe Fe14 1 0.666458 0.667004 0.465676 1\n Fe Fe15 1 0.999716 0.000494 0.577061 1\n Fe Fe16 1 0.499837 0.000241 0.493300 1\n Fe Fe17 1 0.333431 0.332986 0.520881 1\n Fe Fe18 1 0.166690 0.666636 0.548813 1\n Fe Fe19 1 0.750161 0.499659 0.534331 1\n Fe Fe20 1 0.582634 0.834534 0.563421 1\n Fe Fe21 1 0.916807 0.166431 0.506694 1\n Fe Fe22 1 0.416997 0.166173 0.422932 1\n Fe Fe23 1 0.249959 0.500014 0.451191 1\n Fe Fe24 1 0.083069 0.833662 0.479121 1\n Fe Fe25 1 0.832698 0.334357 0.604719 1\n Fe Fe26 1 0.666373 0.667150 0.632835 1\n Fe Fe27 1 0.000628 0.998585 0.739680 1\n Fe Fe28 1 0.496052 0.007610 0.665209 1\n Fe Fe29 1 0.332744 0.334321 0.690409 1\n Fe Fe30 1 0.167232 0.665397 0.715860 1\n Fe Fe31 1 0.751329 0.497229 0.702324 1\n Fe Fe32 1 0.586834 0.826042 0.729946 1\n Fe Fe33 1 0.913726 0.172407 0.673752 1\n Fe Fe34 1 0.416253 0.167504 0.591510 1\n Fe Fe35 1 0.250036 0.499764 0.619123 1\n Fe Fe36 1 0.082328 0.835086 0.646864 1\n", "surface_energy": 2.6280985651410598, "surface_energy_EV_PER_ANG2": 0.16403301800527278, "tasks": { "OUC": 2053, "slab": 2277 } }, { "area_fraction": 0.061415409798735866, "initial_structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.00270521\n_cell_length_b 6.93308273\n_cell_length_c 30.74973124\n_cell_angle_alpha 92.16067704\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.77817166\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe36\n_cell_volume 816.377743111\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.506944 0.013889 0.493056 1\n Fe Fe2 1 0.673611 0.347222 0.326389 1\n Fe Fe3 1 0.590278 0.180556 0.409722 1\n Fe Fe4 1 0.395833 0.791667 0.270833 1\n Fe Fe5 1 0.312500 0.625000 0.354167 1\n Fe Fe6 1 0.229167 0.458333 0.437500 1\n Fe Fe7 1 0.034722 0.069444 0.298611 1\n Fe Fe8 1 0.951389 0.902778 0.381944 1\n Fe Fe9 1 0.868056 0.736111 0.465278 1\n Fe Fe10 1 0.854167 0.708333 0.312500 1\n Fe Fe11 1 0.770833 0.541667 0.395833 1\n Fe Fe12 1 0.687500 0.375000 0.479167 1\n Fe Fe13 1 0.576389 0.152778 0.256944 1\n Fe Fe14 1 0.493056 0.986111 0.340278 1\n Fe Fe15 1 0.409722 0.819444 0.423611 1\n Fe Fe16 1 0.215278 0.430556 0.284722 1\n Fe Fe17 1 0.131944 0.263889 0.368056 1\n Fe Fe18 1 0.048611 0.097222 0.451389 1\n Fe Fe19 1 0.256944 0.513889 0.743056 1\n Fe Fe20 1 0.423611 0.847222 0.576389 1\n Fe Fe21 1 0.340278 0.680556 0.659722 1\n Fe Fe22 1 0.145833 0.291667 0.520833 1\n Fe Fe23 1 0.062500 0.125000 0.604167 1\n Fe Fe24 1 0.979167 0.958333 0.687500 1\n Fe Fe25 1 0.784722 0.569444 0.548611 1\n Fe Fe26 1 0.701389 0.402778 0.631944 1\n Fe Fe27 1 0.618056 0.236111 0.715278 1\n Fe Fe28 1 0.604167 0.208333 0.562500 1\n Fe Fe29 1 0.520833 0.041667 0.645833 1\n Fe Fe30 1 0.437500 0.875000 0.729167 1\n Fe Fe31 1 0.326389 0.652778 0.506944 1\n Fe Fe32 1 0.243056 0.486111 0.590278 1\n Fe Fe33 1 0.159722 0.319444 0.673611 1\n Fe Fe34 1 0.965278 0.930556 0.534722 1\n Fe Fe35 1 0.881944 0.763889 0.618056 1\n Fe Fe36 1 0.798611 0.597222 0.701389 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.00270521\n_cell_length_b 6.93308273\n_cell_length_c 30.74973124\n_cell_angle_alpha 92.16067704\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.77817166\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe36\n_cell_volume 816.377743111\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.506853 0.013706 0.493043 1\n Fe Fe2 1 0.675307 0.350614 0.326295 1\n Fe Fe3 1 0.590426 0.180852 0.409436 1\n Fe Fe4 1 0.407649 0.815299 0.268846 1\n Fe Fe5 1 0.313254 0.626509 0.352881 1\n Fe Fe6 1 0.229274 0.458547 0.437418 1\n Fe Fe7 1 0.035670 0.071341 0.295550 1\n Fe Fe8 1 0.951343 0.902685 0.380929 1\n Fe Fe9 1 0.867911 0.735821 0.465235 1\n Fe Fe10 1 0.853038 0.706075 0.308738 1\n Fe Fe11 1 0.771595 0.543191 0.395740 1\n Fe Fe12 1 0.687221 0.374442 0.479131 1\n Fe Fe13 1 0.595936 0.191871 0.257670 1\n Fe Fe14 1 0.494133 0.988266 0.338864 1\n Fe Fe15 1 0.409815 0.819631 0.423268 1\n Fe Fe16 1 0.220851 0.441702 0.282817 1\n Fe Fe17 1 0.132151 0.264303 0.367527 1\n Fe Fe18 1 0.048472 0.096943 0.451133 1\n Fe Fe19 1 0.237397 0.474796 0.742330 1\n Fe Fe20 1 0.423518 0.847035 0.576732 1\n Fe Fe21 1 0.339201 0.678401 0.661136 1\n Fe Fe22 1 0.146112 0.292225 0.520869 1\n Fe Fe23 1 0.061738 0.123476 0.604260 1\n Fe Fe24 1 0.980296 0.960591 0.691262 1\n Fe Fe25 1 0.784861 0.569723 0.548867 1\n Fe Fe26 1 0.701182 0.402364 0.632473 1\n Fe Fe27 1 0.612483 0.224965 0.717183 1\n Fe Fe28 1 0.604060 0.208119 0.562582 1\n Fe Fe29 1 0.520079 0.040158 0.647119 1\n Fe Fe30 1 0.425684 0.851368 0.731154 1\n Fe Fe31 1 0.326480 0.652961 0.506957 1\n Fe Fe32 1 0.242908 0.485815 0.590564 1\n Fe Fe33 1 0.158026 0.316052 0.673705 1\n Fe Fe34 1 0.965423 0.930846 0.534765 1\n Fe Fe35 1 0.881990 0.763982 0.619071 1\n Fe Fe36 1 0.797663 0.595325 0.704450 1\n", "surface_energy": 2.6252576804663734, "surface_energy_EV_PER_ANG2": 0.16385570392231763, "tasks": { "OUC": 2054, "slab": 2420 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.00378992\n_cell_length_b 4.00378992\n_cell_length_c 29.41953595\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe18\n_cell_volume 408.421891764\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.666667 0.666667 0.055556 1\n Fe Fe2 1 0.000000 0.000000 0.000000 1\n Fe Fe3 1 0.333333 0.333333 0.111111 1\n Fe Fe4 1 0.666667 0.666667 0.138889 1\n Fe Fe5 1 0.000000 0.000000 0.083333 1\n Fe Fe6 1 0.333333 0.333333 0.027778 1\n Fe Fe7 1 0.666667 0.666667 0.222222 1\n Fe Fe8 1 0.000000 0.000000 0.166667 1\n Fe Fe9 1 0.333333 0.333333 0.277778 1\n Fe Fe10 1 0.666667 0.666667 0.305556 1\n Fe Fe11 1 0.000000 0.000000 0.250000 1\n Fe Fe12 1 0.333333 0.333333 0.194444 1\n Fe Fe13 1 0.666667 0.666667 0.388889 1\n Fe Fe14 1 0.000000 0.000000 0.333333 1\n Fe Fe15 1 0.333333 0.333333 0.444444 1\n Fe Fe16 1 0.666667 0.666667 0.472222 1\n Fe Fe17 1 0.000000 0.000000 0.416667 1\n Fe Fe18 1 0.333333 0.333333 0.361111 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.00378992\n_cell_length_b 4.00378992\n_cell_length_c 29.41953595\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe18\n_cell_volume 408.421891764\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.666667 0.666667 0.051918 1\n Fe Fe2 1 0.000000 0.000000 0.002315 1\n Fe Fe3 1 0.333333 0.333333 0.110981 1\n Fe Fe4 1 0.666667 0.666667 0.138598 1\n Fe Fe5 1 0.000000 0.000000 0.082943 1\n Fe Fe6 1 0.333333 0.333333 0.028992 1\n Fe Fe7 1 0.666667 0.666667 0.222229 1\n Fe Fe8 1 0.000000 0.000000 0.166576 1\n Fe Fe9 1 0.333333 0.333333 0.277606 1\n Fe Fe10 1 0.666667 0.666667 0.305647 1\n Fe Fe11 1 0.000000 0.000000 0.249993 1\n Fe Fe12 1 0.333333 0.333333 0.194616 1\n Fe Fe13 1 0.666667 0.666667 0.389279 1\n Fe Fe14 1 0.000000 0.000000 0.333624 1\n Fe Fe15 1 0.333333 0.333333 0.443230 1\n Fe Fe16 1 0.666667 0.666667 0.469907 1\n Fe Fe17 1 0.000000 0.000000 0.420305 1\n Fe Fe18 1 0.333333 0.333333 0.361241 1\n", "surface_energy": 2.7300214227722948, "surface_energy_EV_PER_ANG2": 0.17039454270709684, "tasks": { "OUC": 358, "slab": 365 } } ], "weighted_surface_energy": 2.526924105967848, "weighted_surface_energy_EV_PER_ANG2": 0.15771820466327682 }, { "e_above_hull": 0, "material_id": "mp-124", "polymorph": 0, "pretty_formula": "Ag", "shape_factor": 5.060591430436499, "spacegroup": { "number": 225, "symbol": "Fm-3m" }, "surface_anisotropy": 0.023088288470887224, "surfaces": [ { "area_fraction": 0.0003165613666332202, "initial_structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15304700\n_cell_length_b 7.77128958\n_cell_length_c 34.73078654\n_cell_angle_alpha 88.23574884\n_cell_angle_beta 86.57229177\n_cell_angle_gamma 74.50201839\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag30\n_cell_volume 1078.10284509\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.400000 0.825000 0.375000 1\n Ag Ag2 1 0.400000 0.658333 0.541667 1\n Ag Ag3 1 0.400000 0.491667 0.708333 1\n Ag Ag4 1 0.200000 0.291667 0.308333 1\n Ag Ag5 1 0.200000 0.125000 0.475000 1\n Ag Ag6 1 0.200000 0.958333 0.641667 1\n Ag Ag7 1 0.000000 0.258333 0.741667 1\n Ag Ag8 1 0.000000 0.591667 0.408333 1\n Ag Ag9 1 0.000000 0.425000 0.575000 1\n Ag Ag10 1 0.800000 0.058333 0.341667 1\n Ag Ag11 1 0.800000 0.891667 0.508333 1\n Ag Ag12 1 0.800000 0.725000 0.675000 1\n Ag Ag13 1 0.600000 0.525000 0.275000 1\n Ag Ag14 1 0.600000 0.358333 0.441667 1\n Ag Ag15 1 0.600000 0.191667 0.608333 1\n Ag Ag16 1 0.000000 0.675000 0.325000 1\n Ag Ag17 1 0.000000 0.508333 0.491667 1\n Ag Ag18 1 0.000000 0.341667 0.658333 1\n Ag Ag19 1 0.800000 0.141667 0.258333 1\n Ag Ag20 1 0.800000 0.975000 0.425000 1\n Ag Ag21 1 0.800000 0.808333 0.591667 1\n Ag Ag22 1 0.600000 0.441667 0.358333 1\n Ag Ag23 1 0.600000 0.275000 0.525000 1\n Ag Ag24 1 0.600000 0.108333 0.691667 1\n Ag Ag25 1 0.400000 0.908333 0.291667 1\n Ag Ag26 1 0.400000 0.741667 0.458333 1\n Ag Ag27 1 0.400000 0.575000 0.625000 1\n Ag Ag28 1 0.200000 0.208333 0.391667 1\n Ag Ag29 1 0.200000 0.041667 0.558333 1\n Ag Ag30 1 0.200000 0.875000 0.725000 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15304700\n_cell_length_b 7.77128958\n_cell_length_c 34.73078654\n_cell_angle_alpha 88.23574884\n_cell_angle_beta 86.57229177\n_cell_angle_gamma 74.50201839\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag30\n_cell_volume 1078.10284509\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.400537 0.824342 0.374584 1\n Ag Ag2 1 0.400159 0.657896 0.541785 1\n Ag Ag3 1 0.398367 0.493908 0.709357 1\n Ag Ag4 1 0.200567 0.292209 0.306657 1\n Ag Ag5 1 0.199991 0.125112 0.474906 1\n Ag Ag6 1 0.199777 0.958618 0.641828 1\n Ag Ag7 1 0.000530 0.260439 0.738501 1\n Ag Ag8 1 0.999739 0.592750 0.407773 1\n Ag Ag9 1 0.000194 0.424281 0.575331 1\n Ag Ag10 1 0.800890 0.056479 0.341742 1\n Ag Ag11 1 0.799976 0.891656 0.508392 1\n Ag Ag12 1 0.800080 0.722723 0.677117 1\n Ag Ag13 1 0.600112 0.523088 0.276687 1\n Ag Ag14 1 0.599881 0.358797 0.441440 1\n Ag Ag15 1 0.600093 0.190958 0.608855 1\n Ag Ag16 1 0.999920 0.677277 0.322883 1\n Ag Ag17 1 0.000024 0.508344 0.491608 1\n Ag Ag18 1 0.999110 0.343521 0.658258 1\n Ag Ag19 1 0.799470 0.139561 0.261499 1\n Ag Ag20 1 0.799806 0.975719 0.424669 1\n Ag Ag21 1 0.800261 0.807250 0.592227 1\n Ag Ag22 1 0.600223 0.441382 0.358172 1\n Ag Ag23 1 0.600009 0.274888 0.525094 1\n Ag Ag24 1 0.599433 0.107791 0.693343 1\n Ag Ag25 1 0.401633 0.906092 0.290643 1\n Ag Ag26 1 0.399841 0.742104 0.458215 1\n Ag Ag27 1 0.399463 0.575658 0.625416 1\n Ag Ag28 1 0.199907 0.209042 0.391145 1\n Ag Ag29 1 0.200119 0.041203 0.558560 1\n Ag Ag30 1 0.199888 0.876912 0.723313 1\n", "surface_energy": 0.8858764718253186, "surface_energy_EV_PER_ANG2": 0.05529206293127386, "tasks": { "OUC": 2168, "slab": 2255 } }, { "area_fraction": 0.018735600634172945, "initial_structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.94511530\n_cell_length_b 8.28377600\n_cell_length_c 23.56092099\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag14\n_cell_volume 574.808142339\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000000 0.000000 0.593750 1\n Ag Ag2 1 0.000000 0.500000 0.593750 1\n Ag Ag3 1 0.000000 0.500000 0.718750 1\n Ag Ag4 1 0.500000 0.250000 0.656250 1\n Ag Ag5 1 0.500000 0.750000 0.656250 1\n Ag Ag6 1 0.500000 0.250000 0.531250 1\n Ag Ag7 1 0.500000 0.750000 0.531250 1\n Ag Ag8 1 0.000000 0.000000 0.343750 1\n Ag Ag9 1 0.000000 0.500000 0.343750 1\n Ag Ag10 1 0.000000 0.000000 0.468750 1\n Ag Ag11 1 0.000000 0.500000 0.468750 1\n Ag Ag12 1 0.500000 0.250000 0.406250 1\n Ag Ag13 1 0.500000 0.750000 0.406250 1\n Ag Ag14 1 0.500000 0.250000 0.281250 1\n", "is_reconstructed": true, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.94511530\n_cell_length_b 8.28377600\n_cell_length_c 23.56092099\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag14\n_cell_volume 574.808142339\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 -0.000000 0.000246 0.596410 1\n Ag Ag2 1 0.000000 0.499919 0.592297 1\n Ag Ag3 1 0.000000 0.500840 0.712418 1\n Ag Ag4 1 0.500000 0.245769 0.656249 1\n Ag Ag5 1 0.500000 0.755317 0.656757 1\n Ag Ag6 1 0.500000 0.247178 0.531049 1\n Ag Ag7 1 0.500000 0.752899 0.531507 1\n Ag Ag8 1 0.000000 -0.005317 0.343243 1\n Ag Ag9 1 -0.000000 0.504231 0.343751 1\n Ag Ag10 1 -0.000000 -0.002899 0.468493 1\n Ag Ag11 1 -0.000000 0.502822 0.468951 1\n Ag Ag12 1 0.500000 0.250081 0.407703 1\n Ag Ag13 1 0.500000 0.749754 0.403590 1\n Ag Ag14 1 0.500000 0.249160 0.287582 1\n", "surface_energy": 0.8661177935998732, "surface_energy_EV_PER_ANG2": 0.05405882317987933, "tasks": { "OUC": 527, "slab": 1735 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15808900\n_cell_length_b 6.57111631\n_cell_length_c 23.70381135\n_cell_angle_alpha 93.19806310\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag18\n_cell_volume 646.65738523\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000000 0.986112 0.347222 1\n Ag Ag2 1 0.000000 0.374999 0.291667 1\n Ag Ag3 1 0.000000 0.597222 0.402778 1\n Ag Ag4 1 0.500000 0.680556 0.319444 1\n Ag Ag5 1 0.500000 0.069445 0.263889 1\n Ag Ag6 1 0.500000 0.291666 0.375000 1\n Ag Ag7 1 0.000000 0.819445 0.513889 1\n Ag Ag8 1 0.000000 0.208333 0.458333 1\n Ag Ag9 1 0.000000 0.430556 0.569444 1\n Ag Ag10 1 0.500000 0.513889 0.486111 1\n Ag Ag11 1 0.500000 0.902778 0.430556 1\n Ag Ag12 1 0.500000 0.124999 0.541667 1\n Ag Ag13 1 0.000000 0.652778 0.680556 1\n Ag Ag14 1 0.000000 0.041666 0.625000 1\n Ag Ag15 1 0.000000 0.263889 0.736111 1\n Ag Ag16 1 0.500000 0.347222 0.652778 1\n Ag Ag17 1 0.500000 0.736112 0.597222 1\n Ag Ag18 1 0.500000 0.958333 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15808900\n_cell_length_b 6.57111631\n_cell_length_c 23.70381135\n_cell_angle_alpha 93.19806310\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag18\n_cell_volume 646.65738523\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000000 0.976936 0.344386 1\n Ag Ag2 1 0.000000 0.376630 0.293799 1\n Ag Ag3 1 0.000000 0.600238 0.402783 1\n Ag Ag4 1 0.500000 0.677386 0.317312 1\n Ag Ag5 1 0.500000 0.079722 0.268750 1\n Ag Ag6 1 0.500000 0.294208 0.375553 1\n Ag Ag7 1 0.000000 0.819693 0.513794 1\n Ag Ag8 1 0.000000 0.207412 0.457936 1\n Ag Ag9 1 0.000000 0.429372 0.570195 1\n Ag Ag10 1 0.500000 0.513641 0.486206 1\n Ag Ag11 1 0.500000 0.903962 0.429805 1\n Ag Ag12 1 0.500000 0.125920 0.542064 1\n Ag Ag13 1 0.000000 0.655948 0.682688 1\n Ag Ag14 1 0.000000 0.039124 0.624447 1\n Ag Ag15 1 0.000000 0.253612 0.731250 1\n Ag Ag16 1 0.500000 0.356398 0.655614 1\n Ag Ag17 1 0.500000 0.733096 0.597217 1\n Ag Ag18 1 0.500000 0.956702 0.706201 1\n", "surface_energy": 0.8909565210539812, "surface_energy_EV_PER_ANG2": 0.055609134679512555, "tasks": { "OUC": 2156, "slab": 2237 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13548700\n_cell_length_b 5.09940247\n_cell_length_c 37.29093115\n_cell_angle_alpha 90.00000251\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 113.92168051\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag20\n_cell_volume 718.858090627\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.600000 0.200000 0.200000 1\n Ag Ag2 1 0.200000 0.400000 0.150000 1\n Ag Ag3 1 0.800000 0.600000 0.100000 1\n Ag Ag4 1 0.400000 0.800000 0.050000 1\n Ag Ag5 1 0.000000 0.000000 0.000000 1\n Ag Ag6 1 0.900000 0.800000 0.175000 1\n Ag Ag7 1 0.500000 0.000000 0.125000 1\n Ag Ag8 1 0.100000 0.200000 0.075000 1\n Ag Ag9 1 0.700000 0.400000 0.025000 1\n Ag Ag10 1 0.300000 0.600000 0.225000 1\n Ag Ag11 1 0.600000 0.200000 0.450000 1\n Ag Ag12 1 0.200000 0.400000 0.400000 1\n Ag Ag13 1 0.800000 0.600000 0.350000 1\n Ag Ag14 1 0.400000 0.800000 0.300000 1\n Ag Ag15 1 0.000000 0.000000 0.250000 1\n Ag Ag16 1 0.900000 0.800000 0.425000 1\n Ag Ag17 1 0.500000 0.000000 0.375000 1\n Ag Ag18 1 0.100000 0.200000 0.325000 1\n Ag Ag19 1 0.700000 0.400000 0.275000 1\n Ag Ag20 1 0.300000 0.600000 0.475000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13548700\n_cell_length_b 5.09940247\n_cell_length_c 37.29093115\n_cell_angle_alpha 90.00000251\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 113.92168051\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag20\n_cell_volume 718.858090627\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.599875 0.199749 0.199989 1\n Ag Ag2 1 0.199092 0.398184 0.149567 1\n Ag Ag3 1 0.801095 0.602191 0.099761 1\n Ag Ag4 1 0.397563 0.795127 0.048365 1\n Ag Ag5 1 0.001409 0.002819 0.002939 1\n Ag Ag6 1 0.899751 0.799502 0.175056 1\n Ag Ag7 1 0.499236 0.998473 0.124609 1\n Ag Ag8 1 0.101209 0.202418 0.074891 1\n Ag Ag9 1 0.700251 0.400502 0.024204 1\n Ag Ag10 1 0.299822 0.599645 0.224752 1\n Ag Ag11 1 0.599749 0.199498 0.450796 1\n Ag Ag12 1 0.198791 0.397582 0.400109 1\n Ag Ag13 1 0.800764 0.601527 0.350391 1\n Ag Ag14 1 0.400249 0.800498 0.299944 1\n Ag Ag15 1 0.000178 0.000355 0.250248 1\n Ag Ag16 1 0.902437 0.804873 0.426635 1\n Ag Ag17 1 0.498905 0.997809 0.375239 1\n Ag Ag18 1 0.100908 0.201816 0.325433 1\n Ag Ag19 1 0.700125 0.400251 0.275011 1\n Ag Ag20 1 0.298591 0.597181 0.472061 1\n", "surface_energy": 0.8981205690366251, "surface_energy_EV_PER_ANG2": 0.05605627940510034, "tasks": { "OUC": 526, "slab": 576 } }, { "area_fraction": 0.09950059936116237, "initial_structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.94713904\n_cell_length_b 13.76536030\n_cell_length_c 43.00533639\n_cell_angle_alpha 98.62526091\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag48\n_cell_volume 1724.92753995\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000000 0.109375 0.734375 1\n Ag Ag2 1 0.000000 0.942708 0.567708 1\n Ag Ag3 1 0.000000 0.776042 0.401042 1\n Ag Ag4 1 0.000000 0.817708 0.692708 1\n Ag Ag5 1 0.000000 0.651042 0.526042 1\n Ag Ag6 1 0.000000 0.484375 0.359375 1\n Ag Ag7 1 0.000000 0.463542 0.713542 1\n Ag Ag8 1 0.000000 0.296875 0.546875 1\n Ag Ag9 1 0.000000 0.130208 0.380208 1\n Ag Ag10 1 0.000000 0.171875 0.671875 1\n Ag Ag11 1 0.000000 0.005208 0.505208 1\n Ag Ag12 1 0.000000 0.838542 0.338542 1\n Ag Ag13 1 0.000000 0.880208 0.630208 1\n Ag Ag14 1 0.000000 0.713542 0.463542 1\n Ag Ag15 1 0.000000 0.546875 0.296875 1\n Ag Ag16 1 0.000000 0.255208 0.255208 1\n Ag Ag17 1 0.000000 0.588542 0.588542 1\n Ag Ag18 1 0.000000 0.421875 0.421875 1\n Ag Ag19 1 0.000000 0.526042 0.651042 1\n Ag Ag20 1 0.000000 0.359375 0.484375 1\n Ag Ag21 1 0.000000 0.192708 0.317708 1\n Ag Ag22 1 0.000000 0.234375 0.609375 1\n Ag Ag23 1 0.000000 0.067708 0.442708 1\n Ag Ag24 1 0.000000 0.901042 0.276042 1\n Ag Ag25 1 0.500000 0.994792 0.682292 1\n Ag Ag26 1 0.500000 0.828125 0.515625 1\n Ag Ag27 1 0.500000 0.661458 0.348958 1\n Ag Ag28 1 0.500000 0.703125 0.640625 1\n Ag Ag29 1 0.500000 0.536458 0.473958 1\n Ag Ag30 1 0.500000 0.369792 0.307292 1\n Ag Ag31 1 0.500000 0.348958 0.661458 1\n Ag Ag32 1 0.500000 0.182292 0.494792 1\n Ag Ag33 1 0.500000 0.015625 0.328125 1\n Ag Ag34 1 0.500000 0.057292 0.619792 1\n Ag Ag35 1 0.500000 0.890625 0.453125 1\n Ag Ag36 1 0.500000 0.723958 0.286458 1\n Ag Ag37 1 0.500000 0.932292 0.744792 1\n Ag Ag38 1 0.500000 0.765625 0.578125 1\n Ag Ag39 1 0.500000 0.598958 0.411458 1\n Ag Ag40 1 0.500000 0.640625 0.703125 1\n Ag Ag41 1 0.500000 0.473958 0.536458 1\n Ag Ag42 1 0.500000 0.307292 0.369792 1\n Ag Ag43 1 0.500000 0.411458 0.598958 1\n Ag Ag44 1 0.500000 0.244792 0.432292 1\n Ag Ag45 1 0.500000 0.078125 0.265625 1\n Ag Ag46 1 0.500000 0.286458 0.723958 1\n Ag Ag47 1 0.500000 0.119792 0.557292 1\n Ag Ag48 1 0.500000 0.953125 0.390625 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.94713904\n_cell_length_b 13.76536030\n_cell_length_c 43.00533639\n_cell_angle_alpha 98.62526091\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag48\n_cell_volume 1724.92753995\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000000 0.111344 0.734392 1\n Ag Ag2 1 0.000000 0.942850 0.567835 1\n Ag Ag3 1 0.000000 0.775483 0.400780 1\n Ag Ag4 1 0.000000 0.813231 0.694093 1\n Ag Ag5 1 0.000000 0.651150 0.526057 1\n Ag Ag6 1 0.000000 0.482821 0.358960 1\n Ag Ag7 1 0.000000 0.463103 0.713453 1\n Ag Ag8 1 0.000000 0.296896 0.547072 1\n Ag Ag9 1 0.000000 0.130030 0.380006 1\n Ag Ag10 1 0.000000 0.171237 0.672083 1\n Ag Ag11 1 0.000000 0.005288 0.505220 1\n Ag Ag12 1 0.000000 0.838515 0.338412 1\n Ag Ag13 1 0.000000 0.880082 0.630472 1\n Ag Ag14 1 0.000000 0.713513 0.463440 1\n Ag Ag15 1 0.000000 0.548823 0.296466 1\n Ag Ag16 1 0.000000 0.252094 0.257329 1\n Ag Ag17 1 0.000000 0.589170 0.588778 1\n Ag Ag18 1 0.000000 0.421514 0.421806 1\n Ag Ag19 1 0.000000 0.526964 0.651186 1\n Ag Ag20 1 0.000000 0.359100 0.484441 1\n Ag Ag21 1 0.000000 0.194588 0.318113 1\n Ag Ag22 1 0.000000 0.234583 0.609630 1\n Ag Ag23 1 0.000000 0.067581 0.442564 1\n Ag Ag24 1 0.000000 0.900873 0.276112 1\n Ag Ag25 1 0.500000 0.992912 0.681887 1\n Ag Ag26 1 0.500000 0.828400 0.515559 1\n Ag Ag27 1 0.500000 0.660536 0.348814 1\n Ag Ag28 1 0.500000 0.704679 0.641040 1\n Ag Ag29 1 0.500000 0.536350 0.473943 1\n Ag Ag30 1 0.500000 0.374269 0.305907 1\n Ag Ag31 1 0.500000 0.348985 0.661588 1\n Ag Ag32 1 0.500000 0.182212 0.494780 1\n Ag Ag33 1 0.500000 0.016263 0.327917 1\n Ag Ag34 1 0.500000 0.057470 0.619994 1\n Ag Ag35 1 0.500000 0.890604 0.452928 1\n Ag Ag36 1 0.500000 0.724397 0.286547 1\n Ag Ag37 1 0.500000 0.935406 0.742671 1\n Ag Ag38 1 0.500000 0.765986 0.578194 1\n Ag Ag39 1 0.500000 0.598330 0.411222 1\n Ag Ag40 1 0.500000 0.638677 0.703534 1\n Ag Ag41 1 0.500000 0.473987 0.536560 1\n Ag Ag42 1 0.500000 0.307418 0.369528 1\n Ag Ag43 1 0.500000 0.412017 0.599220 1\n Ag Ag44 1 0.500000 0.244650 0.432165 1\n Ag Ag45 1 0.500000 0.076156 0.265608 1\n Ag Ag46 1 0.500000 0.286627 0.723888 1\n Ag Ag47 1 0.500000 0.119919 0.557436 1\n Ag Ag48 1 0.500000 0.952917 0.390370 1\n", "surface_energy": 0.7928721992450595, "surface_energy_EV_PER_ANG2": 0.04948719255043024, "tasks": { "OUC": 2384, "slab": 2423 } }, { "area_fraction": 0.1975438643596152, "initial_structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93913318\n_cell_length_b 2.93913318\n_cell_length_c 24.93936800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag6\n_cell_volume 215.438825984\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000000 0.000000 0.000000 1\n Ag Ag2 1 0.500000 0.500000 0.916667 1\n Ag Ag3 1 0.000000 0.000000 0.833333 1\n Ag Ag4 1 0.500000 0.500000 0.750000 1\n Ag Ag5 1 0.000000 0.000000 0.666667 1\n Ag Ag6 1 0.500000 0.500000 0.583333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93913318\n_cell_length_b 2.93913318\n_cell_length_c 24.93936800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag6\n_cell_volume 215.438825984\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000000 0.000000 0.999510 1\n Ag Ag2 1 0.500000 0.500000 0.917571 1\n Ag Ag3 1 0.000000 0.000000 0.833771 1\n Ag Ag4 1 0.500000 0.500000 0.749562 1\n Ag Ag5 1 0.000000 0.000000 0.665763 1\n Ag Ag6 1 0.500000 0.500000 0.583823 1\n", "surface_energy": 0.8101181213156707, "surface_energy_EV_PER_ANG2": 0.05056359839115802, "tasks": { "OUC": 524, "slab": 572 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.30848007\n_cell_length_b 9.30848007\n_cell_length_c 20.31422132\n_cell_angle_alpha 90.06342450\n_cell_angle_beta 90.06342450\n_cell_angle_gamma 78.53427690\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag48\n_cell_volume 1725.05429096\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.500000 0.500000 0.000000 1\n Ag Ag2 1 0.416666 0.916666 0.083333 1\n Ag Ag3 1 0.916666 0.416666 0.083333 1\n Ag Ag4 1 0.833334 0.833334 0.166667 1\n Ag Ag5 1 0.000000 0.000000 0.500000 1\n Ag Ag6 1 0.333334 0.333334 0.166667 1\n Ag Ag7 1 0.250000 0.750000 0.250000 1\n Ag Ag8 1 0.750000 0.250000 0.250000 1\n Ag Ag9 1 0.666666 0.666666 0.333333 1\n Ag Ag10 1 0.166666 0.166666 0.333333 1\n Ag Ag11 1 0.083334 0.583334 0.416667 1\n Ag Ag12 1 0.583334 0.083334 0.416667 1\n Ag Ag13 1 0.666666 0.666666 0.083333 1\n Ag Ag14 1 0.583334 0.083334 0.166667 1\n Ag Ag15 1 0.083334 0.583334 0.166667 1\n Ag Ag16 1 0.000000 0.000000 0.250000 1\n Ag Ag17 1 0.166666 0.166666 0.083333 1\n Ag Ag18 1 0.500000 0.500000 0.250000 1\n Ag Ag19 1 0.416666 0.916666 0.333333 1\n Ag Ag20 1 0.916666 0.416666 0.333333 1\n Ag Ag21 1 0.833334 0.833334 0.416667 1\n Ag Ag22 1 0.333334 0.333334 0.416667 1\n Ag Ag23 1 0.250000 0.750000 0.000000 1\n Ag Ag24 1 0.750000 0.250000 0.000000 1\n Ag Ag25 1 0.375000 0.625000 0.125000 1\n Ag Ag26 1 0.291675 0.041675 0.208336 1\n Ag Ag27 1 0.791675 0.541675 0.208336 1\n Ag Ag28 1 0.708325 0.958325 0.291664 1\n Ag Ag29 1 0.875000 0.125000 0.125000 1\n Ag Ag30 1 0.208325 0.458325 0.291664 1\n Ag Ag31 1 0.125000 0.875000 0.375000 1\n Ag Ag32 1 0.625000 0.375000 0.375000 1\n Ag Ag33 1 0.541675 0.791675 0.458336 1\n Ag Ag34 1 0.041675 0.291675 0.458336 1\n Ag Ag35 1 0.958325 0.708325 0.041664 1\n Ag Ag36 1 0.458325 0.208325 0.041664 1\n Ag Ag37 1 0.625000 0.375000 0.125000 1\n Ag Ag38 1 0.541675 0.791675 0.208336 1\n Ag Ag39 1 0.041675 0.291675 0.208336 1\n Ag Ag40 1 0.958325 0.708325 0.291664 1\n Ag Ag41 1 0.125000 0.875000 0.125000 1\n Ag Ag42 1 0.458325 0.208325 0.291664 1\n Ag Ag43 1 0.375000 0.625000 0.375000 1\n Ag Ag44 1 0.875000 0.125000 0.375000 1\n Ag Ag45 1 0.791675 0.541675 0.458336 1\n Ag Ag46 1 0.291675 0.041675 0.458336 1\n Ag Ag47 1 0.208325 0.458325 0.041664 1\n Ag Ag48 1 0.708325 0.958325 0.041664 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.30848007\n_cell_length_b 9.30848007\n_cell_length_c 20.31422132\n_cell_angle_alpha 90.06342450\n_cell_angle_beta 90.06342450\n_cell_angle_gamma 78.53427690\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag48\n_cell_volume 1725.05429096\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.497214 0.497214 0.005981 1\n Ag Ag2 1 0.417778 0.918260 0.080227 1\n Ag Ag3 1 0.918260 0.417778 0.080227 1\n Ag Ag4 1 0.834423 0.834423 0.165986 1\n Ag Ag5 1 0.005272 0.005272 0.491615 1\n Ag Ag6 1 0.333587 0.333587 0.167570 1\n Ag Ag7 1 0.249194 0.750063 0.250453 1\n Ag Ag8 1 0.750063 0.249194 0.250453 1\n Ag Ag9 1 0.664506 0.664506 0.333398 1\n Ag Ag10 1 0.164571 0.164571 0.331449 1\n Ag Ag11 1 0.082973 0.581592 0.417465 1\n Ag Ag12 1 0.581592 0.082973 0.417465 1\n Ag Ag13 1 0.669311 0.669311 0.080136 1\n Ag Ag14 1 0.584084 0.083762 0.167091 1\n Ag Ag15 1 0.083762 0.584084 0.167091 1\n Ag Ag16 1 0.999685 0.999685 0.249311 1\n Ag Ag17 1 0.168002 0.168002 0.081439 1\n Ag Ag18 1 0.499773 0.499773 0.250414 1\n Ag Ag19 1 0.414617 0.914486 0.332675 1\n Ag Ag20 1 0.914486 0.414617 0.332675 1\n Ag Ag21 1 0.833606 0.833606 0.419443 1\n Ag Ag22 1 0.332187 0.332187 0.416896 1\n Ag Ag23 1 0.252136 0.742039 0.006586 1\n Ag Ag24 1 0.742039 0.252136 0.006586 1\n Ag Ag25 1 0.377846 0.628685 0.127056 1\n Ag Ag26 1 0.292852 0.040885 0.207659 1\n Ag Ag27 1 0.792006 0.543463 0.208492 1\n Ag Ag28 1 0.708885 0.956992 0.291441 1\n Ag Ag29 1 0.880678 0.125089 0.123083 1\n Ag Ag30 1 0.207787 0.458795 0.292072 1\n Ag Ag31 1 0.126041 0.867977 0.375843 1\n Ag Ag32 1 0.621495 0.374174 0.378327 1\n Ag Ag33 1 0.543131 0.792991 0.454018 1\n Ag Ag34 1 0.041341 0.292999 0.455398 1\n Ag Ag35 1 0.959202 0.710141 0.043194 1\n Ag Ag36 1 0.456325 0.207101 0.042103 1\n Ag Ag37 1 0.628685 0.377846 0.127056 1\n Ag Ag38 1 0.543463 0.792006 0.208492 1\n Ag Ag39 1 0.040885 0.292852 0.207659 1\n Ag Ag40 1 0.956992 0.708885 0.291441 1\n Ag Ag41 1 0.125089 0.880678 0.123083 1\n Ag Ag42 1 0.458795 0.207787 0.292072 1\n Ag Ag43 1 0.374174 0.621495 0.378327 1\n Ag Ag44 1 0.867977 0.126041 0.375843 1\n Ag Ag45 1 0.792991 0.543131 0.454018 1\n Ag Ag46 1 0.292999 0.041341 0.455398 1\n Ag Ag47 1 0.207101 0.456325 0.042103 1\n Ag Ag48 1 0.710141 0.959202 0.043194 1\n", "surface_energy": 0.8678334003939999, "surface_energy_EV_PER_ANG2": 0.05416590293856253, "tasks": { "OUC": 528, "slab": 1528 } }, { "area_fraction": 0.6466009899337025, "initial_structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.94164906\n_cell_length_b 12.12490644\n_cell_length_c 24.24961154\n_cell_angle_alpha 93.41159726\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag24\n_cell_volume 863.383419328\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000000 0.729167 0.364583 1\n Ag Ag2 1 0.000000 0.312500 0.322917 1\n Ag Ag3 1 0.000000 0.895833 0.281250 1\n Ag Ag4 1 0.500000 0.520833 0.343750 1\n Ag Ag5 1 0.500000 0.104167 0.302083 1\n Ag Ag6 1 0.500000 0.687500 0.260417 1\n Ag Ag7 1 0.000000 0.979167 0.489583 1\n Ag Ag8 1 0.000000 0.562500 0.447917 1\n Ag Ag9 1 0.000000 0.145833 0.406250 1\n Ag Ag10 1 0.500000 0.770833 0.468750 1\n Ag Ag11 1 0.500000 0.354167 0.427083 1\n Ag Ag12 1 0.500000 0.937500 0.385417 1\n Ag Ag13 1 0.000000 0.229167 0.614583 1\n Ag Ag14 1 0.000000 0.812500 0.572917 1\n Ag Ag15 1 0.000000 0.395833 0.531250 1\n Ag Ag16 1 0.500000 0.020833 0.593750 1\n Ag Ag17 1 0.500000 0.604167 0.552083 1\n Ag Ag18 1 0.500000 0.187500 0.510417 1\n Ag Ag19 1 0.000000 0.479167 0.739583 1\n Ag Ag20 1 0.000000 0.062500 0.697917 1\n Ag Ag21 1 0.000000 0.645833 0.656250 1\n Ag Ag22 1 0.500000 0.270833 0.718750 1\n Ag Ag23 1 0.500000 0.854167 0.677083 1\n Ag Ag24 1 0.500000 0.437500 0.635417 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.94164906\n_cell_length_b 12.12490644\n_cell_length_c 24.24961154\n_cell_angle_alpha 93.41159726\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag24\n_cell_volume 863.383419328\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 1.000000 0.725046 0.365675 1\n Ag Ag2 1 1.000000 0.309800 0.322596 1\n Ag Ag3 1 0.000000 0.899097 0.282088 1\n Ag Ag4 1 0.500000 0.516387 0.340150 1\n Ag Ag5 1 0.500000 0.103861 0.302734 1\n Ag Ag6 1 0.500000 0.694690 0.264915 1\n Ag Ag7 1 0.000000 0.978748 0.490007 1\n Ag Ag8 1 1.000000 0.561567 0.447370 1\n Ag Ag9 1 1.000000 0.144993 0.406488 1\n Ag Ag10 1 0.500000 0.770150 0.469227 1\n Ag Ag11 1 0.500000 0.354735 0.426291 1\n Ag Ag12 1 0.500000 0.935781 0.386061 1\n Ag Ag13 1 0.000000 0.230889 0.613948 1\n Ag Ag14 1 0.000000 0.811952 0.573710 1\n Ag Ag15 1 0.000000 0.396556 0.530772 1\n Ag Ag16 1 0.500000 0.021705 0.593522 1\n Ag Ag17 1 0.500000 0.605094 0.552610 1\n Ag Ag18 1 0.500000 0.187936 0.510004 1\n Ag Ag19 1 0.000000 0.471978 0.735075 1\n Ag Ag20 1 0.000000 0.062782 0.697274 1\n Ag Ag21 1 0.000000 0.650257 0.659823 1\n Ag Ag22 1 0.500000 0.267543 0.717928 1\n Ag Ag23 1 0.500000 0.856846 0.677408 1\n Ag Ag24 1 0.500000 0.441608 0.634323 1\n", "surface_energy": 0.7749160129518095, "surface_energy_EV_PER_ANG2": 0.04836645550174629, "tasks": { "OUC": 2171, "slab": 2253 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.09244743\n_cell_length_b 6.57472937\n_cell_length_c 26.77178225\n_cell_angle_alpha 92.78697064\n_cell_angle_beta 93.59912071\n_cell_angle_gamma 104.98129598\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag24\n_cell_volume 862.226430729\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.906250 0.270833 0.364583 1\n Ag Ag2 1 0.156250 0.104167 0.281250 1\n Ag Ag3 1 0.031250 0.687500 0.322917 1\n Ag Ag4 1 0.593750 0.895833 0.302083 1\n Ag Ag5 1 0.468750 0.479167 0.343750 1\n Ag Ag6 1 0.718750 0.312500 0.260417 1\n Ag Ag7 1 0.531250 0.020833 0.489583 1\n Ag Ag8 1 0.781250 0.854167 0.406250 1\n Ag Ag9 1 0.656250 0.437500 0.447917 1\n Ag Ag10 1 0.218750 0.645833 0.427083 1\n Ag Ag11 1 0.093750 0.229167 0.468750 1\n Ag Ag12 1 0.343750 0.062500 0.385417 1\n Ag Ag13 1 0.156250 0.770833 0.614583 1\n Ag Ag14 1 0.406250 0.604167 0.531250 1\n Ag Ag15 1 0.281250 0.187500 0.572917 1\n Ag Ag16 1 0.843750 0.395833 0.552083 1\n Ag Ag17 1 0.718750 0.979167 0.593750 1\n Ag Ag18 1 0.968750 0.812500 0.510417 1\n Ag Ag19 1 0.781250 0.520833 0.739583 1\n Ag Ag20 1 0.031250 0.354167 0.656250 1\n Ag Ag21 1 0.906250 0.937500 0.697917 1\n Ag Ag22 1 0.468750 0.145833 0.677083 1\n Ag Ag23 1 0.343750 0.729167 0.718750 1\n Ag Ag24 1 0.593750 0.562500 0.635417 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.09244743\n_cell_length_b 6.57472937\n_cell_length_c 26.77178225\n_cell_angle_alpha 92.78697064\n_cell_angle_beta 93.59912071\n_cell_angle_gamma 104.98129598\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag24\n_cell_volume 862.226430729\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.909427 0.274581 0.364410 1\n Ag Ag2 1 0.157737 0.104670 0.282628 1\n Ag Ag3 1 0.032227 0.689034 0.321140 1\n Ag Ag4 1 0.593882 0.895407 0.301624 1\n Ag Ag5 1 0.467136 0.485981 0.341507 1\n Ag Ag6 1 0.720201 0.308928 0.264764 1\n Ag Ag7 1 0.530669 0.020880 0.489592 1\n Ag Ag8 1 0.779360 0.853189 0.406130 1\n Ag Ag9 1 0.655867 0.436461 0.447367 1\n Ag Ag10 1 0.219150 0.644256 0.427000 1\n Ag Ag11 1 0.091951 0.228925 0.468059 1\n Ag Ag12 1 0.342443 0.061349 0.385467 1\n Ag Ag13 1 0.157557 0.771984 0.614533 1\n Ag Ag14 1 0.408049 0.604409 0.531941 1\n Ag Ag15 1 0.280850 0.189077 0.573000 1\n Ag Ag16 1 0.844133 0.396872 0.552633 1\n Ag Ag17 1 0.720640 0.980145 0.593870 1\n Ag Ag18 1 0.969331 0.812453 0.510408 1\n Ag Ag19 1 0.779799 0.524405 0.735236 1\n Ag Ag20 1 0.032864 0.347353 0.658493 1\n Ag Ag21 1 0.906118 0.937926 0.698376 1\n Ag Ag22 1 0.467773 0.144299 0.678860 1\n Ag Ag23 1 0.342263 0.728664 0.717372 1\n Ag Ag24 1 0.590573 0.558752 0.635590 1\n", "surface_energy": 0.8606226268218526, "surface_energy_EV_PER_ANG2": 0.05371584183093109, "tasks": { "OUC": 2746, "slab": 2881 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.94769153\n_cell_length_b 8.81111413\n_cell_length_c 24.90504890\n_cell_angle_alpha 90.16231044\n_cell_angle_beta 90.28459804\n_cell_angle_gamma 90.14894299\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag18\n_cell_volume 646.832264874\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000022 0.444448 0.944442 1\n Ag Ag2 1 0.000009 0.888896 0.888890 1\n Ag Ag3 1 0.000000 0.000000 0.000000 1\n Ag Ag4 1 0.000007 0.333332 0.833333 1\n Ag Ag5 1 0.000006 0.777782 0.777777 1\n Ag Ag6 1 0.999994 0.222218 0.722223 1\n Ag Ag7 1 0.999993 0.666668 0.666667 1\n Ag Ag8 1 0.999991 0.111104 0.611110 1\n Ag Ag9 1 0.999978 0.555552 0.555558 1\n Ag Ag10 1 0.499991 0.611104 0.861110 1\n Ag Ag11 1 0.499978 0.055552 0.805558 1\n Ag Ag12 1 0.499993 0.166668 0.916667 1\n Ag Ag13 1 0.500000 0.500000 0.750000 1\n Ag Ag14 1 0.500022 0.944448 0.694442 1\n Ag Ag15 1 0.500009 0.388896 0.638890 1\n Ag Ag16 1 0.500007 0.833332 0.583333 1\n Ag Ag17 1 0.500006 0.277782 0.527777 1\n Ag Ag18 1 0.499994 0.722218 0.972223 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.94769153\n_cell_length_b 8.81111413\n_cell_length_c 24.90504890\n_cell_angle_alpha 90.16231044\n_cell_angle_beta 90.28459804\n_cell_angle_gamma 90.14894299\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag18\n_cell_volume 646.832264874\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.001205 0.449017 0.945976 1\n Ag Ag2 1 0.000863 0.893250 0.887904 1\n Ag Ag3 1 0.003363 0.996892 0.996481 1\n Ag Ag4 1 0.000052 0.333520 0.834273 1\n Ag Ag5 1 0.000047 0.778536 0.777477 1\n Ag Ag6 1 0.000037 0.219766 0.721997 1\n Ag Ag7 1 0.999528 0.665127 0.666404 1\n Ag Ag8 1 0.999149 0.102569 0.607976 1\n Ag Ag9 1 0.998015 0.555408 0.555655 1\n Ag Ag10 1 0.500455 0.612633 0.861384 1\n Ag Ag11 1 0.499922 0.057960 0.805785 1\n Ag Ag12 1 0.500836 0.175226 0.919787 1\n Ag Ag13 1 0.499950 0.499253 0.750320 1\n Ag Ag14 1 0.499901 0.944226 0.693491 1\n Ag Ag15 1 0.499127 0.384485 0.639877 1\n Ag Ag16 1 0.498825 0.828770 0.581794 1\n Ag Ag17 1 0.496682 0.280956 0.531289 1\n Ag Ag18 1 0.502045 0.722406 0.972132 1\n", "surface_energy": 0.8241936196709948, "surface_energy_EV_PER_ANG2": 0.05144212193885766, "tasks": { "OUC": 531, "slab": 582 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.94859709\n_cell_length_b 6.54096596\n_cell_length_c 23.01436265\n_cell_angle_alpha 86.95087827\n_cell_angle_beta 86.32712118\n_cell_angle_gamma 76.97391559\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag12\n_cell_volume 431.217440516\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.666666 0.395833 0.270833 1\n Ag Ag2 1 0.333334 0.020834 0.312500 1\n Ag Ag3 1 0.000000 0.520833 0.479167 1\n Ag Ag4 1 0.000000 0.645833 0.354167 1\n Ag Ag5 1 0.666666 0.270833 0.395833 1\n Ag Ag6 1 0.333334 0.895834 0.437500 1\n Ag Ag7 1 0.666666 0.145833 0.520833 1\n Ag Ag8 1 0.333334 0.770834 0.562500 1\n Ag Ag9 1 0.000000 0.270833 0.729167 1\n Ag Ag10 1 0.000000 0.395833 0.604167 1\n Ag Ag11 1 0.666666 0.020833 0.645833 1\n Ag Ag12 1 0.333334 0.645834 0.687500 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.94859709\n_cell_length_b 6.54096596\n_cell_length_c 23.01436265\n_cell_angle_alpha 86.95087827\n_cell_angle_beta 86.32712118\n_cell_angle_gamma 76.97391559\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag12\n_cell_volume 431.217440516\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.667069 0.391313 0.274546 1\n Ag Ag2 1 0.334080 0.020542 0.311301 1\n Ag Ag3 1 0.999253 0.522399 0.479096 1\n Ag Ag4 1 0.997811 0.652781 0.351597 1\n Ag Ag5 1 0.665041 0.273455 0.396462 1\n Ag Ag6 1 0.333793 0.895557 0.436859 1\n Ag Ag7 1 0.667413 0.144267 0.520904 1\n Ag Ag8 1 0.332875 0.771111 0.563141 1\n Ag Ag9 1 0.999597 0.275353 0.725454 1\n Ag Ag10 1 0.001625 0.393211 0.603538 1\n Ag Ag11 1 0.668855 0.013885 0.648403 1\n Ag Ag12 1 0.332588 0.646126 0.688699 1\n", "surface_energy": 0.8519251156443651, "surface_energy_EV_PER_ANG2": 0.05317298585646299, "tasks": { "OUC": 2165, "slab": 2209 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93979361\n_cell_length_b 5.09180659\n_cell_length_c 22.57952817\n_cell_angle_alpha 92.15071142\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.77886818\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag9\n_cell_volume 323.351554753\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.611111 0.222222 0.388889 1\n Ag Ag2 1 0.055556 0.111111 0.277778 1\n Ag Ag3 1 0.333333 0.666667 0.333333 1\n Ag Ag4 1 0.444444 0.888889 0.555556 1\n Ag Ag5 1 0.888889 0.777778 0.444444 1\n Ag Ag6 1 0.166667 0.333333 0.500000 1\n Ag Ag7 1 0.277778 0.555556 0.722222 1\n Ag Ag8 1 0.722222 0.444445 0.611111 1\n Ag Ag9 1 0.000000 0.000000 0.666667 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93979361\n_cell_length_b 5.09180659\n_cell_length_c 22.57952817\n_cell_angle_alpha 92.15071142\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.77886818\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag9\n_cell_volume 323.351554753\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.614116 0.228232 0.388886 1\n Ag Ag2 1 0.056293 0.112585 0.281578 1\n Ag Ag3 1 0.332668 0.665336 0.330242 1\n Ag Ag4 1 0.443737 0.887475 0.556076 1\n Ag Ag5 1 0.889596 0.779192 0.443924 1\n Ag Ag6 1 0.166667 0.333333 0.500000 1\n Ag Ag7 1 0.277041 0.554082 0.718422 1\n Ag Ag8 1 0.719217 0.438435 0.611114 1\n Ag Ag9 1 0.000665 0.001331 0.669758 1\n", "surface_energy": 0.8630774164011313, "surface_energy_EV_PER_ANG2": 0.05386905775235729, "tasks": { "OUC": 2160, "slab": 2208 } }, { "area_fraction": 0.03730238434471384, "initial_structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.94069164\n_cell_length_b 2.94069164\n_cell_length_c 28.76010957\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag6\n_cell_volume 215.387324582\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.333334 0.666668 0.083333 1\n Ag Ag2 1 0.000000 0.000000 0.000000 1\n Ag Ag3 1 0.666666 0.333332 0.166667 1\n Ag Ag4 1 0.333334 0.666668 0.333333 1\n Ag Ag5 1 0.000000 0.000000 0.250000 1\n Ag Ag6 1 0.666666 0.333332 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.94069164\n_cell_length_b 2.94069164\n_cell_length_c 28.76010957\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag6\n_cell_volume 215.387324582\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.333334 0.666668 0.082430 1\n Ag Ag2 1 0.000000 0.000000 0.998534 1\n Ag Ag3 1 0.666666 0.333332 0.166345 1\n Ag Ag4 1 0.333334 0.666668 0.334236 1\n Ag Ag5 1 0.000000 0.000000 0.250322 1\n Ag Ag6 1 0.666666 0.333332 0.418133 1\n", "surface_energy": 0.7725372176964366, "surface_energy_EV_PER_ANG2": 0.04821798277316182, "tasks": { "OUC": 529, "slab": 574 } } ], "weighted_surface_energy": 0.7853117359689893, "weighted_surface_energy_EV_PER_ANG2": 0.04901530552718793 }, { "e_above_hull": 0, "material_id": "mp-58", "polymorph": 0, "pretty_formula": "K", "shape_factor": 5.0679950487194025, "spacegroup": { "number": 229, "symbol": "Im-3m" }, "surface_anisotropy": 0.04454081590053043, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.27793900\n_cell_length_b 19.02987969\n_cell_length_c 38.05975939\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K26\n_cell_volume 3822.66682533\n_cell_formula_units_Z 26\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.000000 0.384615 0.461538 1\n K K2 1 0.000000 0.153846 0.384615 1\n K K3 1 0.000000 0.769231 0.423077 1\n K K4 1 0.000000 0.538462 0.346154 1\n K K5 1 0.000000 0.307692 0.269231 1\n K K6 1 0.000000 0.076923 0.192307 1\n K K7 1 0.000000 0.923077 0.307693 1\n K K8 1 0.000000 0.692308 0.230769 1\n K K9 1 0.000000 0.461538 0.153846 1\n K K10 1 0.000000 0.230769 0.076923 1\n K K11 1 0.000000 0.000000 0.000000 1\n K K12 1 0.000000 0.846154 0.115385 1\n K K13 1 0.000000 0.615385 0.038462 1\n K K14 1 0.500000 0.346154 0.365385 1\n K K15 1 0.500000 0.115385 0.288462 1\n K K16 1 0.500000 0.730769 0.326923 1\n K K17 1 0.500000 0.500000 0.250000 1\n K K18 1 0.500000 0.269231 0.173077 1\n K K19 1 0.500000 0.038462 0.096154 1\n K K20 1 0.500000 0.884615 0.211538 1\n K K21 1 0.500000 0.653846 0.134615 1\n K K22 1 0.500000 0.423077 0.057693 1\n K K23 1 0.500000 0.192308 0.480769 1\n K K24 1 0.500000 0.961538 0.403846 1\n K K25 1 0.500000 0.807692 0.019231 1\n K K26 1 0.500000 0.576923 0.442307 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.27793900\n_cell_length_b 19.02987969\n_cell_length_c 38.05975939\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K26\n_cell_volume 3822.66682533\n_cell_formula_units_Z 26\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.999998 0.379667 0.461613 1\n K K2 1 0.000000 0.159280 0.380539 1\n K K3 1 0.000000 0.771263 0.421934 1\n K K4 1 0.000001 0.538563 0.346292 1\n K K5 1 0.999997 0.308354 0.269165 1\n K K6 1 0.999999 0.077482 0.193139 1\n K K7 1 0.000001 0.922974 0.309662 1\n K K8 1 0.000001 0.691978 0.230663 1\n K K9 1 0.000001 0.462466 0.153543 1\n K K10 1 0.999999 0.223163 0.073373 1\n K K11 1 0.000000 0.011173 0.005140 1\n K K12 1 0.000000 0.843031 0.115108 1\n K K13 1 0.999997 0.616334 0.039421 1\n K K14 1 0.500000 0.349202 0.365617 1\n K K15 1 0.500001 0.114893 0.287690 1\n K K16 1 0.500001 0.729822 0.327208 1\n K K17 1 0.500002 0.500493 0.250043 1\n K K18 1 0.499999 0.269375 0.171126 1\n K K19 1 0.500000 0.033048 0.100267 1\n K K20 1 0.500001 0.883922 0.211600 1\n K K21 1 0.500000 0.653602 0.134478 1\n K K22 1 0.499999 0.421082 0.058829 1\n K K23 1 0.500000 0.181021 0.475629 1\n K K24 1 0.500002 0.969170 0.407471 1\n K K25 1 0.499998 0.812619 0.019072 1\n K K26 1 0.500001 0.576021 0.441379 1\n", "surface_energy": 0.11816628652920452, "surface_energy_EV_PER_ANG2": 0.007375359837320584, "tasks": { "OUC": 706, "slab": 734 } }, { "area_fraction": 0.667468654561704, "initial_structure": "# generated using pymatgen\ndata_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57321369\n_cell_length_b 4.57321369\n_cell_length_c 29.84727705\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.33660004\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K4\n_cell_volume 589.021118073\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.500000 0.500000 0.875000 1\n K K2 1 0.000000 0.000000 0.000000 1\n K K3 1 0.500000 0.500000 0.625000 1\n K K4 1 0.000000 0.000000 0.750000 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57321369\n_cell_length_b 4.57321369\n_cell_length_c 29.84727705\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.33660004\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K4\n_cell_volume 589.021118073\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.500000 0.500000 0.875078 1\n K K2 1 0.000000 0.000000 0.999959 1\n K K3 1 0.500000 0.500000 0.625041 1\n K K4 1 0.000000 0.000000 0.749922 1\n", "surface_energy": 0.10813469271527738, "surface_energy_EV_PER_ANG2": 0.0067492369701924355, "tasks": { "OUC": 396, "slab": 418 } }, { "area_fraction": 0.26376674302697006, "initial_structure": "# generated using pymatgen\ndata_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.28940300\n_cell_length_b 8.75066131\n_cell_length_c 33.36575985\n_cell_angle_alpha 89.99999948\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.59152023\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K10\n_cell_volume 1472.13865896\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.700000 0.400000 0.450000 1\n K K2 1 0.400000 0.800000 0.400000 1\n K K3 1 0.100000 0.200000 0.350000 1\n K K4 1 0.800000 0.600000 0.300000 1\n K K5 1 0.500000 0.000000 0.250000 1\n K K6 1 0.200000 0.400000 0.200000 1\n K K7 1 0.900000 0.800000 0.150000 1\n K K8 1 0.600000 0.200000 0.100000 1\n K K9 1 0.300000 0.600000 0.050000 1\n K K10 1 0.000000 0.000000 0.000000 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.28940300\n_cell_length_b 8.75066131\n_cell_length_c 33.36575985\n_cell_angle_alpha 89.99999948\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.59152023\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K10\n_cell_volume 1472.13865896\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.686135 0.372270 0.442287 1\n K K2 1 0.407508 0.815015 0.408896 1\n K K3 1 0.096070 0.192141 0.342621 1\n K K4 1 0.808962 0.617925 0.306488 1\n K K5 1 0.495056 0.990112 0.243583 1\n K K6 1 0.204944 0.409888 0.206417 1\n K K7 1 0.891038 0.782075 0.143512 1\n K K8 1 0.603930 0.207859 0.107379 1\n K K9 1 0.292492 0.584985 0.041104 1\n K K10 1 0.013865 0.027730 0.007713 1\n", "surface_energy": 0.11726056318197849, "surface_energy_EV_PER_ANG2": 0.007318829029802964, "tasks": { "OUC": 690, "slab": 709 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.27793900\n_cell_length_b 11.80183039\n_cell_length_c 23.60366077\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K10\n_cell_volume 1470.25647128\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.000000 0.600000 0.400000 1\n K K2 1 0.000000 0.200000 0.300000 1\n K K3 1 0.000000 0.800000 0.200000 1\n K K4 1 0.000000 0.400000 0.100000 1\n K K5 1 0.000000 0.000000 0.000000 1\n K K6 1 0.500000 0.500000 0.250000 1\n K K7 1 0.500000 0.100000 0.150000 1\n K K8 1 0.500000 0.700000 0.050000 1\n K K9 1 0.500000 0.300000 0.450000 1\n K K10 1 0.500000 0.900000 0.350000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.27793900\n_cell_length_b 11.80183039\n_cell_length_c 23.60366077\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K10\n_cell_volume 1470.25647128\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.000000 0.590849 0.396519 1\n K K2 1 0.000000 0.206920 0.294560 1\n K K3 1 0.000000 0.798805 0.206222 1\n K K4 1 0.000000 0.390804 0.093609 1\n K K5 1 0.000000 0.021526 0.007879 1\n K K6 1 0.500000 0.501195 0.243778 1\n K K7 1 0.500000 0.093080 0.155440 1\n K K8 1 0.500000 0.709151 0.053481 1\n K K9 1 0.500000 0.278474 0.442121 1\n K K10 1 0.500000 0.909196 0.356391 1\n", "surface_energy": 0.11892525455341357, "surface_energy_EV_PER_ANG2": 0.007422730897611783, "tasks": { "OUC": 398, "slab": 413 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.46413292\n_cell_length_b 8.75247091\n_cell_length_c 49.51145653\n_cell_angle_alpha 90.00000279\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K22\n_cell_volume 3234.56395825\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.500000 0.272728 0.977273 1\n K K2 1 0.499999 0.818182 0.931818 1\n K K3 1 0.000001 0.545454 0.954545 1\n K K4 1 0.999999 0.090910 0.909091 1\n K K5 1 0.000000 0.636364 0.863636 1\n K K6 1 0.499999 0.454546 0.795455 1\n K K7 1 0.000000 0.000000 0.000000 1\n K K8 1 0.500000 0.363636 0.886364 1\n K K9 1 0.500001 0.909090 0.840909 1\n K K10 1 0.000001 0.181818 0.818182 1\n K K11 1 0.000000 0.727272 0.772727 1\n K K12 1 0.000000 0.272728 0.727273 1\n K K13 1 0.999999 0.818182 0.681818 1\n K K14 1 0.499999 0.090910 0.659091 1\n K K15 1 0.500000 0.636364 0.613636 1\n K K16 1 0.500000 0.000000 0.750000 1\n K K17 1 0.500001 0.545454 0.704545 1\n K K18 1 0.000000 0.363636 0.636364 1\n K K19 1 0.000001 0.909090 0.590909 1\n K K20 1 0.999999 0.454546 0.545455 1\n K K21 1 0.500001 0.181818 0.568182 1\n K K22 1 0.500000 0.727272 0.522727 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.46413292\n_cell_length_b 8.75247091\n_cell_length_c 49.51145653\n_cell_angle_alpha 90.00000279\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K22\n_cell_volume 3234.56395825\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.499986 0.293954 0.978244 1\n K K2 1 0.499957 0.825202 0.936940 1\n K K3 1 0.000012 0.527793 0.951294 1\n K K4 1 0.000004 0.082976 0.905983 1\n K K5 1 0.000002 0.630089 0.862344 1\n K K6 1 0.500001 0.455147 0.795926 1\n K K7 1 0.999988 0.995007 0.993741 1\n K K8 1 0.499998 0.368467 0.887792 1\n K K9 1 0.500000 0.910158 0.842969 1\n K K10 1 0.000002 0.179547 0.816568 1\n K K11 1 0.000004 0.727692 0.771709 1\n K K12 1 0.000007 0.272018 0.726800 1\n K K13 1 0.000008 0.817193 0.679827 1\n K K14 1 0.500008 0.097306 0.660292 1\n K K15 1 0.500001 0.644206 0.616740 1\n K K16 1 0.500006 0.999551 0.751000 1\n K K17 1 0.500007 0.547575 0.706153 1\n K K18 1 0.000003 0.358539 0.634933 1\n K K19 1 0.000014 0.901986 0.585905 1\n K K20 1 0.000021 0.433268 0.544452 1\n K K21 1 0.499992 0.199736 0.571364 1\n K K22 1 0.499980 0.732590 0.529026 1\n", "surface_energy": 0.13077663004809534, "surface_energy_EV_PER_ANG2": 0.00816243560872563, "tasks": { "OUC": 736, "slab": 766 } }, { "area_fraction": 0.005981488224831769, "initial_structure": "# generated using pymatgen\ndata_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.27793900\n_cell_length_b 5.27793900\n_cell_length_c 21.11175600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K4\n_cell_volume 588.102588512\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.000000 0.000000 0.000000 1\n K K2 1 0.500000 0.500000 0.125000 1\n K K3 1 0.000000 0.000000 0.250000 1\n K K4 1 0.500000 0.500000 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.27793900\n_cell_length_b 5.27793900\n_cell_length_c 21.11175600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K4\n_cell_volume 588.102588512\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.000000 0.000000 0.999771 1\n K K2 1 0.500000 0.500000 0.125804 1\n K K3 1 0.000000 0.000000 0.249196 1\n K K4 1 0.500000 0.500000 0.375229 1\n", "surface_energy": 0.12137169935098693, "surface_energy_EV_PER_ANG2": 0.007575425978706551, "tasks": { "OUC": 395, "slab": 411 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.84358831\n_cell_length_b 11.84358742\n_cell_length_c 25.74341261\n_cell_angle_alpha 90.00552051\n_cell_angle_beta 90.00551655\n_cell_angle_gamma 78.09508334\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K24\n_cell_volume 3533.3743285\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.500000 0.500000 0.500000 1\n K K2 1 0.416663 0.916663 0.083333 1\n K K3 1 0.916663 0.416663 0.083333 1\n K K4 1 0.833337 0.833337 0.166667 1\n K K5 1 0.000000 0.000000 0.000000 1\n K K6 1 0.333337 0.333337 0.166667 1\n K K7 1 0.250000 0.750000 0.250000 1\n K K8 1 0.750000 0.250000 0.250000 1\n K K9 1 0.666663 0.666663 0.333333 1\n K K10 1 0.166663 0.166663 0.333333 1\n K K11 1 0.083337 0.583337 0.416667 1\n K K12 1 0.583337 0.083337 0.416667 1\n K K13 1 0.583337 0.583337 0.166667 1\n K K14 1 0.500000 0.000000 0.250000 1\n K K15 1 0.000000 0.500000 0.250000 1\n K K16 1 0.916663 0.916663 0.333333 1\n K K17 1 0.083337 0.083337 0.166667 1\n K K18 1 0.416663 0.416663 0.333333 1\n K K19 1 0.333337 0.833337 0.416667 1\n K K20 1 0.833337 0.333337 0.416667 1\n K K21 1 0.750000 0.750000 0.500000 1\n K K22 1 0.250000 0.250000 0.000000 1\n K K23 1 0.166663 0.666663 0.083334 1\n K K24 1 0.666663 0.166663 0.083333 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.84358831\n_cell_length_b 11.84358742\n_cell_length_c 25.74341261\n_cell_angle_alpha 90.00552051\n_cell_angle_beta 90.00551655\n_cell_angle_gamma 78.09508334\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K24\n_cell_volume 3533.3743285\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.488565 0.488565 0.490265 1\n K K2 1 0.420060 0.915041 0.081962 1\n K K3 1 0.915041 0.420060 0.081962 1\n K K4 1 0.831217 0.831217 0.157649 1\n K K5 1 0.004947 0.004947 0.012216 1\n K K6 1 0.324153 0.324153 0.174048 1\n K K7 1 0.245416 0.755752 0.250089 1\n K K8 1 0.755752 0.245416 0.250089 1\n K K9 1 0.666287 0.666287 0.328866 1\n K K10 1 0.175774 0.175774 0.337345 1\n K K11 1 0.100568 0.562295 0.417036 1\n K K12 1 0.562295 0.100568 0.417036 1\n K K13 1 0.574234 0.574234 0.162636 1\n K K14 1 0.504599 0.994261 0.249907 1\n K K15 1 0.994261 0.504599 0.249907 1\n K K16 1 0.918783 0.918783 0.342355 1\n K K17 1 0.083726 0.083726 0.171143 1\n K K18 1 0.425847 0.425847 0.325951 1\n K K19 1 0.329917 0.834962 0.418038 1\n K K20 1 0.834962 0.329917 0.418038 1\n K K21 1 0.745056 0.745056 0.487797 1\n K K22 1 0.261433 0.261433 0.009738 1\n K K23 1 0.187691 0.649417 0.082965 1\n K K24 1 0.649417 0.187691 0.082964 1\n", "surface_energy": 0.12620394728815953, "surface_energy_EV_PER_ANG2": 0.007877031186135912, "tasks": { "OUC": 403, "slab": 419 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.46413292\n_cell_length_b 15.83381700\n_cell_length_c 43.52299997\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.63302223\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K34\n_cell_volume 4998.87200235\n_cell_formula_units_Z 34\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.294118 0.588235 0.272059 1\n K K2 1 0.882353 0.764706 0.330883 1\n K K3 1 0.000000 0.000000 0.742647 1\n K K4 1 0.588235 0.176471 0.301471 1\n K K5 1 0.176471 0.352941 0.360294 1\n K K6 1 0.764706 0.529412 0.419118 1\n K K7 1 0.941176 0.882353 0.536765 1\n K K8 1 0.470588 0.941177 0.389706 1\n K K9 1 0.058824 0.117647 0.448530 1\n K K10 1 0.647059 0.294117 0.507353 1\n K K11 1 0.235294 0.470588 0.566177 1\n K K12 1 0.823529 0.647059 0.625000 1\n K K13 1 0.352941 0.705883 0.477941 1\n K K14 1 0.529412 0.058823 0.595588 1\n K K15 1 0.117647 0.235294 0.654412 1\n K K16 1 0.705882 0.411765 0.713235 1\n K K17 1 0.411765 0.823529 0.683824 1\n K K18 1 0.323529 0.647059 0.375000 1\n K K19 1 0.911765 0.823529 0.433824 1\n K K20 1 0.029412 0.058823 0.345588 1\n K K21 1 0.617647 0.235294 0.404412 1\n K K22 1 0.205882 0.411765 0.463235 1\n K K23 1 0.794118 0.588235 0.522059 1\n K K24 1 0.970588 0.941177 0.639706 1\n K K25 1 0.500000 0.000000 0.492647 1\n K K26 1 0.088235 0.176471 0.551471 1\n K K27 1 0.676471 0.352941 0.610294 1\n K K28 1 0.264706 0.529412 0.669118 1\n K K29 1 0.852941 0.705883 0.727941 1\n K K30 1 0.382353 0.764706 0.580883 1\n K K31 1 0.558824 0.117647 0.698530 1\n K K32 1 0.147059 0.294117 0.257353 1\n K K33 1 0.735294 0.470588 0.316177 1\n K K34 1 0.441176 0.882353 0.286765 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.46413292\n_cell_length_b 15.83381700\n_cell_length_c 43.52299997\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.63302223\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K34\n_cell_volume 4998.87200235\n_cell_formula_units_Z 34\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.298982 0.596126 0.275686 1\n K K2 1 0.877280 0.754398 0.327854 1\n K K3 1 0.998135 0.997778 0.737392 1\n K K4 1 0.589715 0.178057 0.304744 1\n K K5 1 0.176523 0.353178 0.361863 1\n K K6 1 0.764096 0.528986 0.417648 1\n K K7 1 0.940793 0.881686 0.535809 1\n K K8 1 0.471448 0.943369 0.390290 1\n K K9 1 0.058724 0.116958 0.447031 1\n K K10 1 0.646972 0.293833 0.507208 1\n K K11 1 0.235665 0.471084 0.567661 1\n K K12 1 0.822097 0.644241 0.623975 1\n K K13 1 0.353249 0.706466 0.478454 1\n K K14 1 0.528836 0.057984 0.594625 1\n K K15 1 0.121119 0.241905 0.658934 1\n K K16 1 0.700928 0.403191 0.710808 1\n K K17 1 0.415665 0.832200 0.686767 1\n K K18 1 0.324746 0.649883 0.376049 1\n K K19 1 0.911155 0.823036 0.432328 1\n K K20 1 0.025939 0.052283 0.341052 1\n K K21 1 0.618188 0.236124 0.405378 1\n K K22 1 0.206271 0.412356 0.464217 1\n K K23 1 0.793739 0.587680 0.521568 1\n K K24 1 0.970511 0.940902 0.638070 1\n K K25 1 0.500168 0.000312 0.492777 1\n K K26 1 0.088544 0.177081 0.552975 1\n K K27 1 0.675600 0.350822 0.609762 1\n K K28 1 0.269522 0.539625 0.672161 1\n K K29 1 0.848286 0.697895 0.724320 1\n K K30 1 0.382472 0.765151 0.582337 1\n K K31 1 0.557976 0.115923 0.695187 1\n K K32 1 0.149122 0.296601 0.262591 1\n K K33 1 0.731551 0.462008 0.313205 1\n K K34 1 0.445982 0.890877 0.289281 1\n", "surface_energy": 0.1282845599715622, "surface_energy_EV_PER_ANG2": 0.008006892821572813, "tasks": { "OUC": 756, "slab": 2925 } }, { "area_fraction": 0.047852806702851955, "initial_structure": "# generated using pymatgen\ndata_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54959241\n_cell_length_b 11.54313228\n_cell_length_c 26.00611607\n_cell_angle_alpha 78.95049273\n_cell_angle_beta 89.10649910\n_cell_angle_gamma 80.93724970\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K9\n_cell_volume 1323.54954569\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.111111 0.000000 0.277778 1\n K K2 1 0.444444 0.000000 0.611111 1\n K K3 1 0.777778 0.000000 0.444444 1\n K K4 1 0.888889 0.666667 0.722222 1\n K K5 1 0.222222 0.666667 0.555556 1\n K K6 1 0.555556 0.666667 0.388889 1\n K K7 1 0.666666 0.333333 0.666667 1\n K K8 1 0.000000 0.333333 0.500000 1\n K K9 1 0.333333 0.333333 0.333333 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54959241\n_cell_length_b 11.54313228\n_cell_length_c 26.00611607\n_cell_angle_alpha 78.95049273\n_cell_angle_beta 89.10649910\n_cell_angle_gamma 80.93724970\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K9\n_cell_volume 1323.54954569\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.056218 0.008582 0.291832 1\n K K2 1 0.340166 0.997181 0.619124 1\n K K3 1 0.709107 0.001870 0.453901 1\n K K4 1 0.943677 0.658289 0.708107 1\n K K5 1 0.290857 0.664641 0.546098 1\n K K6 1 0.660460 0.669359 0.380893 1\n K K7 1 0.647189 0.326702 0.664948 1\n K K8 1 0.999253 0.333316 0.499960 1\n K K9 1 0.353072 0.340060 0.335137 1\n", "surface_energy": 0.12118171272568798, "surface_energy_EV_PER_ANG2": 0.007563567945700566, "tasks": { "OUC": 2158, "slab": 2239 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.46413292\n_cell_length_b 11.80183039\n_cell_length_c 31.66763400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 71.56505118\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K18\n_cell_volume 2646.4616483\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.777778 0.444444 0.055556 1\n K K2 1 0.555556 0.888889 0.111111 1\n K K3 1 0.000000 0.000000 0.000000 1\n K K4 1 0.333333 0.333333 0.166667 1\n K K5 1 0.111111 0.777778 0.222222 1\n K K6 1 0.888889 0.222222 0.277778 1\n K K7 1 0.666667 0.666667 0.333333 1\n K K8 1 0.444444 0.111111 0.388889 1\n K K9 1 0.222222 0.555556 0.444444 1\n K K10 1 0.722222 0.555556 0.194444 1\n K K11 1 0.500000 0.000000 0.250000 1\n K K12 1 0.944444 0.111111 0.138889 1\n K K13 1 0.277778 0.444444 0.305556 1\n K K14 1 0.055556 0.888889 0.361111 1\n K K15 1 0.833333 0.333333 0.416667 1\n K K16 1 0.611111 0.777778 0.472222 1\n K K17 1 0.388889 0.222222 0.027778 1\n K K18 1 0.166667 0.666667 0.083333 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.46413292\n_cell_length_b 11.80183039\n_cell_length_c 31.66763400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 71.56505118\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K18\n_cell_volume 2646.4616483\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.776990 0.446020 0.053348 1\n K K2 1 0.557004 0.885992 0.104445 1\n K K3 1 0.000398 0.999203 0.007214 1\n K K4 1 0.334570 0.330859 0.167694 1\n K K5 1 0.109753 0.780494 0.224044 1\n K K6 1 0.889359 0.221281 0.279754 1\n K K7 1 0.667595 0.664811 0.331748 1\n K K8 1 0.439295 0.121408 0.386319 1\n K K9 1 0.227994 0.544012 0.442363 1\n K K10 1 0.721752 0.556497 0.192468 1\n K K11 1 0.501358 0.997284 0.248178 1\n K K12 1 0.943516 0.112967 0.140474 1\n K K13 1 0.276541 0.446918 0.304529 1\n K K14 1 0.054108 0.891786 0.367777 1\n K K15 1 0.834121 0.331757 0.418875 1\n K K16 1 0.610713 0.778575 0.465008 1\n K K17 1 0.383117 0.233766 0.029859 1\n K K18 1 0.171816 0.656370 0.085903 1\n", "surface_energy": 0.12701581117937813, "surface_energy_EV_PER_ANG2": 0.007927703746919012, "tasks": { "OUC": 400, "slab": 410 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.58454507\n_cell_length_b 16.22105529\n_cell_length_c 46.60968917\n_cell_angle_alpha 90.49319372\n_cell_angle_beta 89.94209781\n_cell_angle_gamma 76.90609754\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K38\n_cell_volume 5585.03302084\n_cell_formula_units_Z 38\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.842085 0.315792 0.026321 1\n K K2 1 0.684172 0.631570 0.052629 1\n K K3 1 0.526328 0.947348 0.078942 1\n K K4 1 0.000000 0.000000 0.000000 1\n K K5 1 0.368448 0.263176 0.105262 1\n K K6 1 0.210460 0.578978 0.131579 1\n K K7 1 0.052627 0.894739 0.157898 1\n K K8 1 0.894746 0.210508 0.184206 1\n K K9 1 0.736895 0.526321 0.210524 1\n K K10 1 0.578964 0.842104 0.236841 1\n K K11 1 0.421035 0.157896 0.263158 1\n K K12 1 0.263105 0.473679 0.289476 1\n K K13 1 0.105254 0.789491 0.315794 1\n K K14 1 0.947373 0.105261 0.342102 1\n K K15 1 0.789539 0.421022 0.368421 1\n K K16 1 0.631552 0.736824 0.394738 1\n K K17 1 0.473672 0.052652 0.421058 1\n K K18 1 0.315828 0.368430 0.447372 1\n K K19 1 0.157915 0.684208 0.473679 1\n K K20 1 0.789539 0.421022 0.118422 1\n K K21 1 0.631552 0.736824 0.144739 1\n K K22 1 0.473672 0.052652 0.171059 1\n K K23 1 0.947373 0.105261 0.092103 1\n K K24 1 0.315828 0.368430 0.197372 1\n K K25 1 0.157915 0.684208 0.223679 1\n K K26 1 0.000000 0.000000 0.250000 1\n K K27 1 0.842085 0.315792 0.276321 1\n K K28 1 0.684172 0.631570 0.302628 1\n K K29 1 0.526328 0.947348 0.328941 1\n K K30 1 0.368448 0.263176 0.355261 1\n K K31 1 0.210461 0.578978 0.381578 1\n K K32 1 0.052627 0.894739 0.407898 1\n K K33 1 0.894746 0.210508 0.434205 1\n K K34 1 0.736895 0.526321 0.460524 1\n K K35 1 0.578964 0.842104 0.486841 1\n K K36 1 0.421036 0.157896 0.013159 1\n K K37 1 0.263105 0.473679 0.039476 1\n K K38 1 0.105254 0.789492 0.065795 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.58454507\n_cell_length_b 16.22105529\n_cell_length_c 46.60968917\n_cell_angle_alpha 90.49319372\n_cell_angle_beta 89.94209781\n_cell_angle_gamma 76.90609754\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K38\n_cell_volume 5585.03302084\n_cell_formula_units_Z 38\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.841219 0.317306 0.026489 1\n K K2 1 0.683194 0.633748 0.051726 1\n K K3 1 0.528318 0.942854 0.074142 1\n K K4 1 0.996178 0.000938 0.005456 1\n K K5 1 0.368383 0.263455 0.105603 1\n K K6 1 0.211415 0.577518 0.132029 1\n K K7 1 0.052646 0.894689 0.158264 1\n K K8 1 0.894514 0.211387 0.184343 1\n K K9 1 0.736996 0.526365 0.210296 1\n K K10 1 0.578739 0.842208 0.236873 1\n K K11 1 0.421349 0.157751 0.263005 1\n K K12 1 0.263198 0.473371 0.289385 1\n K K13 1 0.104271 0.791361 0.316956 1\n K K14 1 0.948281 0.103675 0.342541 1\n K K15 1 0.790079 0.419640 0.369354 1\n K K16 1 0.631232 0.737185 0.393623 1\n K K17 1 0.470357 0.058841 0.418770 1\n K K18 1 0.316451 0.367426 0.446776 1\n K K19 1 0.164073 0.674558 0.472295 1\n K K20 1 0.788885 0.422416 0.117549 1\n K K21 1 0.630695 0.738513 0.144319 1\n K K22 1 0.474705 0.050708 0.169871 1\n K K23 1 0.947604 0.104946 0.093229 1\n K K24 1 0.315967 0.368689 0.197409 1\n K K25 1 0.157850 0.684445 0.223780 1\n K K26 1 0.000095 0.999869 0.250020 1\n K K27 1 0.842111 0.315766 0.276579 1\n K K28 1 0.684525 0.630690 0.302534 1\n K K29 1 0.526166 0.947493 0.328572 1\n K K30 1 0.367542 0.264615 0.354793 1\n K K31 1 0.210334 0.578583 0.381214 1\n K K32 1 0.050445 0.899291 0.412671 1\n K K33 1 0.895727 0.208290 0.435166 1\n K K34 1 0.737891 0.524783 0.460372 1\n K K35 1 0.582663 0.841122 0.481376 1\n K K36 1 0.414914 0.167559 0.014491 1\n K K37 1 0.262521 0.474694 0.040050 1\n K K38 1 0.108466 0.783250 0.068079 1\n", "surface_energy": 0.12090472390979944, "surface_energy_EV_PER_ANG2": 0.007546279662823144, "tasks": { "OUC": 732, "slab": 773 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.37511029\n_cell_length_b 12.91142740\n_cell_length_c 35.51894045\n_cell_angle_alpha 90.05284674\n_cell_angle_beta 89.99999766\n_cell_angle_gamma 106.59494531\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K22\n_cell_volume 3241.3484173\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.000000 0.000000 0.738636 1\n K K2 1 0.636365 0.272729 0.284094 1\n K K3 1 0.272723 0.545447 0.329542 1\n K K4 1 0.909087 0.818175 0.374997 1\n K K5 1 0.545455 0.090909 0.420454 1\n K K6 1 0.181816 0.363632 0.465902 1\n K K7 1 0.818184 0.636368 0.511371 1\n K K8 1 0.454545 0.909091 0.556819 1\n K K9 1 0.090913 0.181825 0.602275 1\n K K10 1 0.727277 0.454553 0.647731 1\n K K11 1 0.363635 0.727271 0.693179 1\n K K12 1 0.090913 0.181825 0.352275 1\n K K13 1 0.727277 0.454553 0.397731 1\n K K14 1 0.363635 0.727271 0.443179 1\n K K15 1 0.000000 0.000000 0.488636 1\n K K16 1 0.636365 0.272729 0.534094 1\n K K17 1 0.272723 0.545447 0.579542 1\n K K18 1 0.909087 0.818175 0.624997 1\n K K19 1 0.545455 0.090909 0.670454 1\n K K20 1 0.181816 0.363632 0.715902 1\n K K21 1 0.818184 0.636368 0.261371 1\n K K22 1 0.454545 0.909091 0.306819 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.37511029\n_cell_length_b 12.91142740\n_cell_length_c 35.51894045\n_cell_angle_alpha 90.05284674\n_cell_angle_beta 89.99999766\n_cell_angle_gamma 106.59494531\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K22\n_cell_volume 3241.3484173\n_cell_formula_units_Z 22\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.981850 0.963501 0.732503 1\n K K2 1 0.647007 0.294327 0.287116 1\n K K3 1 0.267177 0.534448 0.327869 1\n K K4 1 0.907683 0.815485 0.380419 1\n K K5 1 0.546647 0.093771 0.420231 1\n K K6 1 0.179444 0.358528 0.463711 1\n K K7 1 0.817327 0.635399 0.511166 1\n K K8 1 0.456309 0.911811 0.556815 1\n K K9 1 0.090044 0.180030 0.601155 1\n K K10 1 0.736253 0.473318 0.652542 1\n K K11 1 0.363947 0.727146 0.692557 1\n K K12 1 0.081648 0.162954 0.347440 1\n K K13 1 0.728539 0.456290 0.398824 1\n K K14 1 0.361650 0.724425 0.443153 1\n K K15 1 0.000594 0.000819 0.488794 1\n K K16 1 0.639042 0.277829 0.536204 1\n K K17 1 0.271432 0.542665 0.579740 1\n K K18 1 0.910428 0.820790 0.619581 1\n K K19 1 0.551292 0.102018 0.672176 1\n K K20 1 0.171109 0.342219 0.712856 1\n K K21 1 0.836434 0.673023 0.267625 1\n K K22 1 0.454144 0.909206 0.307526 1\n", "surface_energy": 0.12493537893925177, "surface_energy_EV_PER_ANG2": 0.007797853373866098, "tasks": { "OUC": 740, "slab": 2924 } }, { "area_fraction": 0.01493030748364213, "initial_structure": "# generated using pymatgen\ndata_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.46413292\n_cell_length_b 7.46413292\n_cell_length_c 36.56663403\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K12\n_cell_volume 1764.30776554\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.666667 0.666667 0.083333 1\n K K2 1 0.000000 0.000000 0.000000 1\n K K3 1 0.333333 0.333333 0.166667 1\n K K4 1 0.666667 0.666667 0.208333 1\n K K5 1 0.000000 0.000000 0.125000 1\n K K6 1 0.333333 0.333333 0.041667 1\n K K7 1 0.666667 0.666667 0.333333 1\n K K8 1 0.000000 0.000000 0.250000 1\n K K9 1 0.333333 0.333333 0.416667 1\n K K10 1 0.666667 0.666667 0.458333 1\n K K11 1 0.000000 0.000000 0.375000 1\n K K12 1 0.333333 0.333333 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.46413292\n_cell_length_b 7.46413292\n_cell_length_c 36.56663403\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K12\n_cell_volume 1764.30776554\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.666667 0.666667 0.077455 1\n K K2 1 0.000000 0.000000 0.003402 1\n K K3 1 0.333333 0.333333 0.167236 1\n K K4 1 0.666667 0.666667 0.206142 1\n K K5 1 0.000000 0.000000 0.126222 1\n K K6 1 0.333333 0.333333 0.043903 1\n K K7 1 0.666667 0.666667 0.332111 1\n K K8 1 0.000000 0.000000 0.252191 1\n K K9 1 0.333333 0.333333 0.414431 1\n K K10 1 0.666667 0.666667 0.454931 1\n K K11 1 0.000000 0.000000 0.380878 1\n K K12 1 0.333333 0.333333 0.291098 1\n", "surface_energy": 0.12634786651502838, "surface_energy_EV_PER_ANG2": 0.007886013918155712, "tasks": { "OUC": 397, "slab": 409 } } ], "weighted_surface_energy": 0.11151723565657837, "weighted_surface_energy_EV_PER_ANG2": 0.006960358704572384 }, { "e_above_hull": 0.42628380999999926, "material_id": "mp-8637", "polymorph": 1, "pretty_formula": "Mo", "shape_factor": 5.119317722322865, "spacegroup": { "number": 225, "symbol": "Fm-3m" }, "surface_anisotropy": 0.0, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63947200\n_cell_length_b 7.14828637\n_cell_length_c 26.05429547\n_cell_angle_alpha 85.00247042\n_cell_angle_beta 84.89192431\n_cell_angle_gamma 71.06372253\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo30\n_cell_volume 812.506546309\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.400000 0.850000 0.350000 1\n Mo Mo2 1 0.200000 0.330000 0.270000 1\n Mo Mo3 1 0.000000 0.610000 0.390000 1\n Mo Mo4 1 0.800000 0.090000 0.310000 1\n Mo Mo5 1 0.600000 0.570000 0.230000 1\n Mo Mo6 1 0.000000 0.710000 0.290000 1\n Mo Mo7 1 0.800000 0.190000 0.210000 1\n Mo Mo8 1 0.600000 0.470000 0.330000 1\n Mo Mo9 1 0.400000 0.950000 0.250000 1\n Mo Mo10 1 0.200000 0.230000 0.370000 1\n Mo Mo11 1 0.400000 0.650000 0.550000 1\n Mo Mo12 1 0.200000 0.130000 0.470000 1\n Mo Mo13 1 0.000000 0.410000 0.590000 1\n Mo Mo14 1 0.800000 0.890000 0.510000 1\n Mo Mo15 1 0.600000 0.370000 0.430000 1\n Mo Mo16 1 0.000000 0.510000 0.490000 1\n Mo Mo17 1 0.800000 0.990000 0.410000 1\n Mo Mo18 1 0.600000 0.270000 0.530000 1\n Mo Mo19 1 0.400000 0.750000 0.450000 1\n Mo Mo20 1 0.200000 0.030000 0.570000 1\n Mo Mo21 1 0.400000 0.450000 0.750000 1\n Mo Mo22 1 0.200000 0.930000 0.670000 1\n Mo Mo23 1 0.000000 0.210000 0.790000 1\n Mo Mo24 1 0.800000 0.690000 0.710000 1\n Mo Mo25 1 0.600000 0.170000 0.630000 1\n Mo Mo26 1 0.000000 0.310000 0.690000 1\n Mo Mo27 1 0.800000 0.790000 0.610000 1\n Mo Mo28 1 0.600000 0.070000 0.730000 1\n Mo Mo29 1 0.400000 0.550000 0.650000 1\n Mo Mo30 1 0.200000 0.830000 0.770000 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63947200\n_cell_length_b 7.14828637\n_cell_length_c 26.05429547\n_cell_angle_alpha 85.00247042\n_cell_angle_beta 84.89192431\n_cell_angle_gamma 71.06372253\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo30\n_cell_volume 812.506546309\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.397811 0.853561 0.350817 1\n Mo Mo2 1 0.198373 0.328833 0.274421 1\n Mo Mo3 1 0.000908 0.631460 0.366723 1\n Mo Mo4 1 0.797036 0.076200 0.329727 1\n Mo Mo5 1 0.602267 0.572174 0.223291 1\n Mo Mo6 1 0.003303 0.726727 0.266667 1\n Mo Mo7 1 0.797104 0.169855 0.235937 1\n Mo Mo8 1 0.599921 0.484288 0.315869 1\n Mo Mo9 1 0.402653 0.940359 0.254335 1\n Mo Mo10 1 0.195397 0.231604 0.377603 1\n Mo Mo11 1 0.398600 0.653541 0.549259 1\n Mo Mo12 1 0.197875 0.124639 0.479611 1\n Mo Mo13 1 0.002363 0.427869 0.567406 1\n Mo Mo14 1 0.798763 0.870917 0.531557 1\n Mo Mo15 1 0.602663 0.374440 0.420234 1\n Mo Mo16 1 0.001237 0.529083 0.468443 1\n Mo Mo17 1 0.797637 0.972131 0.432594 1\n Mo Mo18 1 0.602125 0.275361 0.520389 1\n Mo Mo19 1 0.401400 0.746459 0.450741 1\n Mo Mo20 1 0.197337 0.025560 0.579766 1\n Mo Mo21 1 0.397347 0.459641 0.745665 1\n Mo Mo22 1 0.200079 0.915712 0.684131 1\n Mo Mo23 1 0.002896 0.230145 0.764063 1\n Mo Mo24 1 0.796697 0.673273 0.733333 1\n Mo Mo25 1 0.604603 0.168396 0.622397 1\n Mo Mo26 1 0.002964 0.323800 0.670273 1\n Mo Mo27 1 0.799092 0.768540 0.633277 1\n Mo Mo28 1 0.601627 0.071167 0.725579 1\n Mo Mo29 1 0.402189 0.546439 0.649183 1\n Mo Mo30 1 0.197733 0.827826 0.776709 1\n", "surface_energy": 1.3884201432872971, "surface_energy_EV_PER_ANG2": 0.08665837323742255, "tasks": { "OUC": 2414, "slab": 2446 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.64234349\n_cell_length_b 4.65950600\n_cell_length_c 21.13874368\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo8\n_cell_volume 260.260536544\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.000000 0.000000 0.875000 1\n Mo Mo2 1 0.000000 0.000000 0.000000 1\n Mo Mo3 1 0.500000 0.500000 0.937500 1\n Mo Mo4 1 0.500000 0.500000 0.812500 1\n Mo Mo5 1 0.000000 0.000000 0.625000 1\n Mo Mo6 1 0.000000 0.000000 0.750000 1\n Mo Mo7 1 0.500000 0.500000 0.687500 1\n Mo Mo8 1 0.500000 0.500000 0.562500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.64234349\n_cell_length_b 4.65950600\n_cell_length_c 21.13874368\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo8\n_cell_volume 260.260536544\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.000000 0.000000 0.874298 1\n Mo Mo2 1 0.000000 0.000000 0.991741 1\n Mo Mo3 1 0.500000 0.500000 0.943237 1\n Mo Mo4 1 0.500000 0.500000 0.817761 1\n Mo Mo5 1 0.000000 0.000000 0.619263 1\n Mo Mo6 1 0.000000 0.000000 0.744739 1\n Mo Mo7 1 0.500000 0.500000 0.688202 1\n Mo Mo8 1 0.500000 0.500000 0.570759 1\n", "surface_energy": 2.4323857352786407, "surface_energy_EV_PER_ANG2": 0.1518175834053296, "tasks": { "OUC": 1308, "slab": 1744 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01243900\n_cell_length_b 6.34492672\n_cell_length_c 22.87461731\n_cell_angle_alpha 93.17592546\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo18\n_cell_volume 581.462027594\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.000000 0.986112 0.347222 1\n Mo Mo2 1 0.000000 0.374999 0.291667 1\n Mo Mo3 1 0.000000 0.597222 0.402778 1\n Mo Mo4 1 0.500000 0.680556 0.319444 1\n Mo Mo5 1 0.500000 0.069445 0.263889 1\n Mo Mo6 1 0.500000 0.291666 0.375000 1\n Mo Mo7 1 0.000000 0.819445 0.513889 1\n Mo Mo8 1 0.000000 0.208333 0.458333 1\n Mo Mo9 1 0.000000 0.430556 0.569444 1\n Mo Mo10 1 0.500000 0.513889 0.486111 1\n Mo Mo11 1 0.500000 0.902778 0.430556 1\n Mo Mo12 1 0.500000 0.124999 0.541667 1\n Mo Mo13 1 0.000000 0.652778 0.680556 1\n Mo Mo14 1 0.000000 0.041666 0.625000 1\n Mo Mo15 1 0.000000 0.263889 0.736111 1\n Mo Mo16 1 0.500000 0.347222 0.652778 1\n Mo Mo17 1 0.500000 0.736112 0.597222 1\n Mo Mo18 1 0.500000 0.958333 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01243900\n_cell_length_b 6.34492672\n_cell_length_c 22.87461731\n_cell_angle_alpha 93.17592546\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo18\n_cell_volume 581.462027594\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.000000 0.991032 0.344370 1\n Mo Mo2 1 0.000000 0.417805 0.296557 1\n Mo Mo3 1 0.000000 0.591925 0.399713 1\n Mo Mo4 1 0.500000 0.675377 0.306283 1\n Mo Mo5 1 0.500000 0.138226 0.289464 1\n Mo Mo6 1 0.500000 0.319245 0.390779 1\n Mo Mo7 1 0.000000 0.797719 0.503231 1\n Mo Mo8 1 0.000000 0.209548 0.466813 1\n Mo Mo9 1 0.000000 0.453198 0.585116 1\n Mo Mo10 1 0.500000 0.535615 0.496769 1\n Mo Mo11 1 0.500000 0.880136 0.414884 1\n Mo Mo12 1 0.500000 0.123784 0.533187 1\n Mo Mo13 1 0.000000 0.657957 0.693717 1\n Mo Mo14 1 0.000000 0.014087 0.609221 1\n Mo Mo15 1 0.000000 0.195108 0.710536 1\n Mo Mo16 1 0.500000 0.342302 0.655630 1\n Mo Mo17 1 0.500000 0.741409 0.600287 1\n Mo Mo18 1 0.500000 0.915527 0.703443 1\n", "surface_energy": 1.9879464621091927, "surface_energy_EV_PER_ANG2": 0.12407786455877202, "tasks": { "OUC": 2174, "slab": 2235 } }, { "area_fraction": 1.0, "initial_structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64550000\n_cell_length_b 4.78472198\n_cell_length_c 33.46487126\n_cell_angle_alpha 90.00000067\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.04205136\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo20\n_cell_volume 650.310481748\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.631927 0.263853 0.196657 1\n Mo Mo2 1 0.329527 0.659054 0.147508 1\n Mo Mo3 1 0.007461 0.014922 0.093628 1\n Mo Mo4 1 0.687213 0.374426 0.039552 1\n Mo Mo5 1 0.349914 0.699827 0.000033 1\n Mo Mo6 1 0.994315 0.988630 0.171828 1\n Mo Mo7 1 0.665292 0.330584 0.119087 1\n Mo Mo8 1 0.337778 0.675556 0.070250 1\n Mo Mo9 1 0.009304 0.018608 0.019823 1\n Mo Mo10 1 0.307141 0.614282 0.223964 1\n Mo Mo11 1 0.290696 0.581392 0.455177 1\n Mo Mo12 1 0.962222 0.924444 0.404750 1\n Mo Mo13 1 0.634708 0.269416 0.355913 1\n Mo Mo14 1 0.305685 0.611370 0.303172 1\n Mo Mo15 1 0.992859 0.985718 0.251036 1\n Mo Mo16 1 0.612787 0.225574 0.435448 1\n Mo Mo17 1 0.292539 0.585078 0.381372 1\n Mo Mo18 1 0.970473 0.940946 0.327492 1\n Mo Mo19 1 0.668073 0.336147 0.278343 1\n Mo Mo20 1 0.950086 0.900173 0.474967 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64550000\n_cell_length_b 4.78472198\n_cell_length_c 33.46487126\n_cell_angle_alpha 90.00000067\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.04205136\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo20\n_cell_volume 650.310481748\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.651563 0.303125 0.198211 1\n Mo Mo2 1 0.320646 0.641292 0.146801 1\n Mo Mo3 1 0.991159 0.982318 0.092834 1\n Mo Mo4 1 0.656871 0.313742 0.037000 1\n Mo Mo5 1 0.325002 0.650003 0.997097 1\n Mo Mo6 1 0.986820 0.973639 0.172571 1\n Mo Mo7 1 0.656083 0.312166 0.118612 1\n Mo Mo8 1 0.324042 0.648085 0.067921 1\n Mo Mo9 1 0.991600 0.983201 0.017749 1\n Mo Mo10 1 0.317232 0.634465 0.224922 1\n Mo Mo11 1 0.308400 0.616799 0.457251 1\n Mo Mo12 1 0.975958 0.951915 0.407079 1\n Mo Mo13 1 0.643917 0.287834 0.356388 1\n Mo Mo14 1 0.313180 0.626361 0.302429 1\n Mo Mo15 1 0.982768 0.965535 0.250078 1\n Mo Mo16 1 0.643129 0.286258 0.438000 1\n Mo Mo17 1 0.308841 0.617682 0.382166 1\n Mo Mo18 1 0.979354 0.958708 0.328199 1\n Mo Mo19 1 0.648437 0.296875 0.276789 1\n Mo Mo20 1 0.974998 0.949997 0.477903 1\n", "surface_energy": 1.1609528047753832, "surface_energy_EV_PER_ANG2": 0.0724609780070296, "tasks": { "OUC": 1401, "slab": 1428 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.83690251\n_cell_length_b 13.30625223\n_cell_length_c 27.79585437\n_cell_angle_alpha 100.02498786\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo32\n_cell_volume 1033.23285908\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.000000 0.625000 0.726562 1\n Mo Mo2 1 0.000000 0.875000 0.664062 1\n Mo Mo3 1 0.000000 0.250000 0.695312 1\n Mo Mo4 1 0.000000 0.500000 0.632812 1\n Mo Mo5 1 0.000000 0.750000 0.570312 1\n Mo Mo6 1 0.000000 0.000000 0.507812 1\n Mo Mo7 1 0.000000 0.125000 0.601562 1\n Mo Mo8 1 0.000000 0.375000 0.539062 1\n Mo Mo9 1 0.500000 0.687500 0.648438 1\n Mo Mo10 1 0.500000 0.937500 0.585938 1\n Mo Mo11 1 0.500000 0.312500 0.617188 1\n Mo Mo12 1 0.500000 0.562500 0.554688 1\n Mo Mo13 1 0.500000 0.812500 0.742188 1\n Mo Mo14 1 0.500000 0.062500 0.679688 1\n Mo Mo15 1 0.500000 0.187500 0.523438 1\n Mo Mo16 1 0.500000 0.437500 0.710938 1\n Mo Mo17 1 0.000000 0.625000 0.476562 1\n Mo Mo18 1 0.000000 0.875000 0.414062 1\n Mo Mo19 1 0.000000 0.250000 0.445312 1\n Mo Mo20 1 0.000000 0.500000 0.382812 1\n Mo Mo21 1 0.000000 0.750000 0.320312 1\n Mo Mo22 1 0.000000 0.000000 0.257812 1\n Mo Mo23 1 0.000000 0.125000 0.351562 1\n Mo Mo24 1 0.000000 0.375000 0.289062 1\n Mo Mo25 1 0.500000 0.687500 0.398438 1\n Mo Mo26 1 0.500000 0.937500 0.335938 1\n Mo Mo27 1 0.500000 0.312500 0.367188 1\n Mo Mo28 1 0.500000 0.562500 0.304688 1\n Mo Mo29 1 0.500000 0.812500 0.492188 1\n Mo Mo30 1 0.500000 0.062500 0.429688 1\n Mo Mo31 1 0.500000 0.187500 0.273438 1\n Mo Mo32 1 0.500000 0.437500 0.460938 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.83690251\n_cell_length_b 13.30625223\n_cell_length_c 27.79585437\n_cell_angle_alpha 100.02498786\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo32\n_cell_volume 1033.23285908\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.000000 0.604703 0.705043 1\n Mo Mo2 1 0.000000 0.899997 0.664907 1\n Mo Mo3 1 0.000000 0.257246 0.707604 1\n Mo Mo4 1 0.000000 0.500164 0.621083 1\n Mo Mo5 1 0.000000 0.769752 0.558036 1\n Mo Mo6 1 0.000000 0.992392 0.516820 1\n Mo Mo7 1 0.000000 0.122245 0.621594 1\n Mo Mo8 1 0.000000 0.367472 0.537906 1\n Mo Mo9 1 0.500000 0.699611 0.631703 1\n Mo Mo10 1 0.500000 0.945591 0.591005 1\n Mo Mo11 1 0.500000 0.311243 0.622610 1\n Mo Mo12 1 0.500000 0.574379 0.542220 1\n Mo Mo13 1 0.500000 0.785023 0.717364 1\n Mo Mo14 1 0.500000 0.079020 0.699196 1\n Mo Mo15 1 0.500000 0.173550 0.539855 1\n Mo Mo16 1 0.500000 0.428275 0.705136 1\n Mo Mo17 1 0.000000 0.638950 0.460145 1\n Mo Mo18 1 0.000000 0.866909 0.408995 1\n Mo Mo19 1 0.000000 0.238121 0.457780 1\n Mo Mo20 1 0.000000 0.501257 0.377390 1\n Mo Mo21 1 0.000000 0.733480 0.300804 1\n Mo Mo22 1 0.000000 0.027477 0.282636 1\n Mo Mo23 1 0.000000 0.112889 0.368297 1\n Mo Mo24 1 0.000000 0.384225 0.294864 1\n Mo Mo25 1 0.500000 0.690255 0.378406 1\n Mo Mo26 1 0.500000 0.912503 0.335093 1\n Mo Mo27 1 0.500000 0.312336 0.378917 1\n Mo Mo28 1 0.500000 0.555254 0.292396 1\n Mo Mo29 1 0.500000 0.820108 0.483180 1\n Mo Mo30 1 0.500000 0.042748 0.441964 1\n Mo Mo31 1 0.500000 0.207797 0.294957 1\n Mo Mo32 1 0.500000 0.445028 0.462094 1\n", "surface_energy": 1.9282286410106675, "surface_energy_EV_PER_ANG2": 0.12035057116368421, "tasks": { "OUC": 2889, "slab": 2902 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74720683\n_cell_length_b 9.37079272\n_cell_length_c 44.84663162\n_cell_angle_alpha 94.44221866\n_cell_angle_beta 91.15733273\n_cell_angle_gamma 95.59319137\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo36\n_cell_volume 1145.11321391\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.666481 0.722244 0.277775 1\n Mo Mo2 1 0.166481 0.472244 0.027775 1\n Mo Mo3 1 0.833430 0.194435 0.305559 1\n Mo Mo4 1 0.333430 0.944435 0.055559 1\n Mo Mo5 1 0.999998 0.500000 0.499999 1\n Mo Mo6 1 0.499998 0.250000 0.249999 1\n Mo Mo7 1 0.999958 0.666668 0.333328 1\n Mo Mo8 1 0.499958 0.416668 0.083328 1\n Mo Mo9 1 0.166777 0.138857 0.361119 1\n Mo Mo10 1 0.666777 0.888857 0.111119 1\n Mo Mo11 1 0.333214 0.611142 0.388881 1\n Mo Mo12 1 0.833214 0.361142 0.138881 1\n Mo Mo13 1 0.500051 0.083334 0.416673 1\n Mo Mo14 1 0.000051 0.833334 0.166673 1\n Mo Mo15 1 0.666556 0.555564 0.444439 1\n Mo Mo16 1 0.166556 0.305564 0.194439 1\n Mo Mo17 1 0.833537 0.027756 0.472227 1\n Mo Mo18 1 0.333537 0.777756 0.222227 1\n Mo Mo19 1 0.416598 0.930567 0.319441 1\n Mo Mo20 1 0.916598 0.680567 0.069441 1\n Mo Mo21 1 0.583495 0.402753 0.347226 1\n Mo Mo22 1 0.083495 0.152753 0.097226 1\n Mo Mo23 1 0.250019 0.458330 0.291672 1\n Mo Mo24 1 0.750019 0.208330 0.041672 1\n Mo Mo25 1 0.750025 0.875002 0.375000 1\n Mo Mo26 1 0.250025 0.625002 0.125000 1\n Mo Mo27 1 0.916448 0.347242 0.402774 1\n Mo Mo28 1 0.416448 0.097242 0.152774 1\n Mo Mo29 1 0.083438 0.819436 0.430559 1\n Mo Mo30 1 0.583438 0.569436 0.180559 1\n Mo Mo31 1 0.249961 0.291668 0.458328 1\n Mo Mo32 1 0.749961 0.041668 0.208328 1\n Mo Mo33 1 0.416765 0.763856 0.486119 1\n Mo Mo34 1 0.916765 0.513856 0.236119 1\n Mo Mo35 1 0.083248 0.986144 0.263881 1\n Mo Mo36 1 0.583248 0.736144 0.013881 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74720683\n_cell_length_b 9.37079272\n_cell_length_c 44.84663162\n_cell_angle_alpha 94.44221866\n_cell_angle_beta 91.15733273\n_cell_angle_gamma 95.59319137\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo36\n_cell_volume 1145.11321391\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.668031 0.721684 0.277722 1\n Mo Mo2 1 0.187349 0.473525 0.029996 1\n Mo Mo3 1 0.834324 0.193498 0.305609 1\n Mo Mo4 1 0.339082 0.946797 0.054391 1\n Mo Mo5 1 0.997193 0.505285 0.495792 1\n Mo Mo6 1 0.500109 0.250204 0.249982 1\n Mo Mo7 1 0.001977 0.665872 0.333272 1\n Mo Mo8 1 0.500303 0.416920 0.082992 1\n Mo Mo9 1 0.166943 0.138981 0.361125 1\n Mo Mo10 1 0.659772 0.890669 0.110513 1\n Mo Mo11 1 0.333188 0.610377 0.388546 1\n Mo Mo12 1 0.836305 0.360722 0.138774 1\n Mo Mo13 1 0.511408 0.083152 0.417103 1\n Mo Mo14 1 0.003645 0.834191 0.166660 1\n Mo Mo15 1 0.673757 0.554620 0.444519 1\n Mo Mo16 1 0.166192 0.306534 0.194297 1\n Mo Mo17 1 0.829847 0.027254 0.470563 1\n Mo Mo18 1 0.332933 0.778669 0.222070 1\n Mo Mo19 1 0.417177 0.929578 0.319588 1\n Mo Mo20 1 0.909548 0.681492 0.069374 1\n Mo Mo21 1 0.579647 0.401936 0.347228 1\n Mo Mo22 1 0.071956 0.152951 0.096788 1\n Mo Mo23 1 0.250383 0.457448 0.291818 1\n Mo Mo24 1 0.753487 0.208818 0.043328 1\n Mo Mo25 1 0.747079 0.875423 0.375114 1\n Mo Mo26 1 0.250090 0.625757 0.125344 1\n Mo Mo27 1 0.923530 0.345468 0.403372 1\n Mo Mo28 1 0.416416 0.097132 0.152762 1\n Mo Mo29 1 0.083010 0.819177 0.430897 1\n Mo Mo30 1 0.581348 0.570272 0.180617 1\n Mo Mo31 1 0.244331 0.289318 0.459499 1\n Mo Mo32 1 0.749004 0.042622 0.208279 1\n Mo Mo33 1 0.395960 0.762543 0.483897 1\n Mo Mo34 1 0.915321 0.514428 0.236165 1\n Mo Mo35 1 0.083227 0.985918 0.263905 1\n Mo Mo36 1 0.586124 0.730759 0.018102 1\n", "surface_energy": 2.970170208434242, "surface_energy_EV_PER_ANG2": 0.18538345164868983, "tasks": { "OUC": 1358, "slab": 1383 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.50168431\n_cell_length_b 9.50168041\n_cell_length_c 35.84267711\n_cell_angle_alpha 76.39013219\n_cell_angle_beta 76.39007546\n_cell_angle_gamma 83.54838677\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo96\n_cell_volume 3051.2017556\n_cell_formula_units_Z 96\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.500000 0.500000 0.000000 1\n Mo Mo2 1 0.416670 0.916670 0.041648 1\n Mo Mo3 1 0.916670 0.416670 0.041648 1\n Mo Mo4 1 0.833330 0.833330 0.083352 1\n Mo Mo5 1 0.000000 0.000000 0.250000 1\n Mo Mo6 1 0.333329 0.333329 0.083352 1\n Mo Mo7 1 0.250001 0.750000 0.125000 1\n Mo Mo8 1 0.750000 0.250001 0.125000 1\n Mo Mo9 1 0.666671 0.666671 0.166648 1\n Mo Mo10 1 0.166671 0.166671 0.166648 1\n Mo Mo11 1 0.083330 0.583329 0.208352 1\n Mo Mo12 1 0.583329 0.083330 0.208352 1\n Mo Mo13 1 0.666670 0.666670 0.041648 1\n Mo Mo14 1 0.583329 0.083329 0.083352 1\n Mo Mo15 1 0.083329 0.583329 0.083352 1\n Mo Mo16 1 0.000000 0.000000 0.125000 1\n Mo Mo17 1 0.166670 0.166670 0.041648 1\n Mo Mo18 1 0.500000 0.500000 0.125000 1\n Mo Mo19 1 0.416671 0.916671 0.166648 1\n Mo Mo20 1 0.916671 0.416671 0.166648 1\n Mo Mo21 1 0.833330 0.833330 0.208352 1\n Mo Mo22 1 0.333329 0.333329 0.208352 1\n Mo Mo23 1 0.250000 0.749999 0.000000 1\n Mo Mo24 1 0.750000 0.250000 0.250000 1\n Mo Mo25 1 0.374999 0.624999 0.062500 1\n Mo Mo26 1 0.291660 0.041659 0.104153 1\n Mo Mo27 1 0.791660 0.541660 0.104153 1\n Mo Mo28 1 0.708341 0.958341 0.145847 1\n Mo Mo29 1 0.875000 0.125000 0.062500 1\n Mo Mo30 1 0.208341 0.458340 0.145847 1\n Mo Mo31 1 0.125000 0.875000 0.187500 1\n Mo Mo32 1 0.625000 0.375000 0.187500 1\n Mo Mo33 1 0.541660 0.791659 0.229153 1\n Mo Mo34 1 0.041659 0.291660 0.229153 1\n Mo Mo35 1 0.958340 0.708340 0.020847 1\n Mo Mo36 1 0.458340 0.208340 0.020847 1\n Mo Mo37 1 0.625000 0.375000 0.062500 1\n Mo Mo38 1 0.541660 0.791660 0.104153 1\n Mo Mo39 1 0.041659 0.291660 0.104153 1\n Mo Mo40 1 0.958341 0.708341 0.145847 1\n Mo Mo41 1 0.125000 0.875000 0.062500 1\n Mo Mo42 1 0.458341 0.208341 0.145847 1\n Mo Mo43 1 0.375000 0.625000 0.187500 1\n Mo Mo44 1 0.875000 0.125001 0.187500 1\n Mo Mo45 1 0.791660 0.541660 0.229153 1\n Mo Mo46 1 0.291659 0.041659 0.229153 1\n Mo Mo47 1 0.208340 0.458340 0.020847 1\n Mo Mo48 1 0.708340 0.958340 0.020847 1\n Mo Mo49 1 0.500000 0.500000 0.250000 1\n Mo Mo50 1 0.416670 0.916670 0.291648 1\n Mo Mo51 1 0.916670 0.416670 0.291648 1\n Mo Mo52 1 0.833330 0.833330 0.333352 1\n Mo Mo53 1 0.000000 0.000000 0.500000 1\n Mo Mo54 1 0.333329 0.333329 0.333352 1\n Mo Mo55 1 0.250001 0.750000 0.375000 1\n Mo Mo56 1 0.750000 0.250001 0.375000 1\n Mo Mo57 1 0.666671 0.666671 0.416648 1\n Mo Mo58 1 0.166671 0.166671 0.416648 1\n Mo Mo59 1 0.083330 0.583329 0.458352 1\n Mo Mo60 1 0.583329 0.083330 0.458352 1\n Mo Mo61 1 0.666670 0.666670 0.291648 1\n Mo Mo62 1 0.583329 0.083329 0.333352 1\n Mo Mo63 1 0.083329 0.583329 0.333352 1\n Mo Mo64 1 0.000000 0.000000 0.375000 1\n Mo Mo65 1 0.166670 0.166670 0.291648 1\n Mo Mo66 1 0.500000 0.500000 0.375000 1\n Mo Mo67 1 0.416671 0.916671 0.416648 1\n Mo Mo68 1 0.916671 0.416671 0.416648 1\n Mo Mo69 1 0.833330 0.833330 0.458352 1\n Mo Mo70 1 0.333329 0.333329 0.458352 1\n Mo Mo71 1 0.250000 0.749999 0.250000 1\n Mo Mo72 1 0.750000 0.250000 0.500000 1\n Mo Mo73 1 0.374999 0.624999 0.312500 1\n Mo Mo74 1 0.291660 0.041659 0.354153 1\n Mo Mo75 1 0.791660 0.541660 0.354153 1\n Mo Mo76 1 0.708341 0.958341 0.395847 1\n Mo Mo77 1 0.875000 0.125000 0.312500 1\n Mo Mo78 1 0.208341 0.458340 0.395847 1\n Mo Mo79 1 0.125000 0.875000 0.437500 1\n Mo Mo80 1 0.625000 0.375000 0.437500 1\n Mo Mo81 1 0.541660 0.791659 0.479153 1\n Mo Mo82 1 0.041659 0.291660 0.479153 1\n Mo Mo83 1 0.958340 0.708340 0.270847 1\n Mo Mo84 1 0.458340 0.208340 0.270847 1\n Mo Mo85 1 0.625000 0.375000 0.312500 1\n Mo Mo86 1 0.541660 0.791660 0.354153 1\n Mo Mo87 1 0.041659 0.291660 0.354153 1\n Mo Mo88 1 0.958341 0.708341 0.395847 1\n Mo Mo89 1 0.125000 0.875000 0.312500 1\n Mo Mo90 1 0.458341 0.208341 0.395847 1\n Mo Mo91 1 0.375000 0.625000 0.437500 1\n Mo Mo92 1 0.875000 0.125001 0.437500 1\n Mo Mo93 1 0.791660 0.541660 0.479153 1\n Mo Mo94 1 0.291659 0.041659 0.479153 1\n Mo Mo95 1 0.208340 0.458340 0.270847 1\n Mo Mo96 1 0.708340 0.958340 0.270847 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.50168431\n_cell_length_b 9.50168041\n_cell_length_c 35.84267711\n_cell_angle_alpha 76.39013219\n_cell_angle_beta 76.39007546\n_cell_angle_gamma 83.54838677\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo96\n_cell_volume 3051.2017556\n_cell_formula_units_Z 96\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.489940 0.486976 0.006839 1\n Mo Mo2 1 0.422255 0.919045 0.042213 1\n Mo Mo3 1 0.917498 0.420393 0.043327 1\n Mo Mo4 1 0.834348 0.835876 0.082460 1\n Mo Mo5 1 0.999753 0.999732 0.250284 1\n Mo Mo6 1 0.331753 0.331055 0.084254 1\n Mo Mo7 1 0.247941 0.750050 0.125086 1\n Mo Mo8 1 0.750662 0.248663 0.124362 1\n Mo Mo9 1 0.666859 0.667046 0.166371 1\n Mo Mo10 1 0.166020 0.165777 0.166952 1\n Mo Mo11 1 0.083335 0.583208 0.208299 1\n Mo Mo12 1 0.583968 0.083789 0.208233 1\n Mo Mo13 1 0.669045 0.672255 0.042213 1\n Mo Mo14 1 0.585876 0.084347 0.082460 1\n Mo Mo15 1 0.081055 0.581753 0.084254 1\n Mo Mo16 1 0.998663 0.000662 0.124362 1\n Mo Mo17 1 0.170393 0.167497 0.043327 1\n Mo Mo18 1 0.500050 0.497941 0.125086 1\n Mo Mo19 1 0.417046 0.916859 0.166371 1\n Mo Mo20 1 0.915777 0.416020 0.166952 1\n Mo Mo21 1 0.833789 0.833968 0.208233 1\n Mo Mo22 1 0.333208 0.333335 0.208299 1\n Mo Mo23 1 0.236977 0.739939 0.006839 1\n Mo Mo24 1 0.749732 0.249753 0.250284 1\n Mo Mo25 1 0.376592 0.626592 0.061004 1\n Mo Mo26 1 0.290880 0.040441 0.103939 1\n Mo Mo27 1 0.790441 0.540880 0.103939 1\n Mo Mo28 1 0.706444 0.956444 0.146143 1\n Mo Mo29 1 0.876485 0.126485 0.064259 1\n Mo Mo30 1 0.208510 0.458510 0.146130 1\n Mo Mo31 1 0.125643 0.875189 0.187315 1\n Mo Mo32 1 0.625189 0.375643 0.187315 1\n Mo Mo33 1 0.541406 0.791406 0.229344 1\n Mo Mo34 1 0.041505 0.291505 0.229258 1\n Mo Mo35 1 0.960167 0.703050 0.025028 1\n Mo Mo36 1 0.453051 0.210166 0.025027 1\n Mo Mo37 1 0.627883 0.375610 0.061088 1\n Mo Mo38 1 0.539064 0.789064 0.104567 1\n Mo Mo39 1 0.041481 0.291481 0.103880 1\n Mo Mo40 1 0.957252 0.709297 0.145724 1\n Mo Mo41 1 0.125610 0.877883 0.061088 1\n Mo Mo42 1 0.459297 0.207252 0.145724 1\n Mo Mo43 1 0.375218 0.625218 0.187680 1\n Mo Mo44 1 0.875550 0.125550 0.187030 1\n Mo Mo45 1 0.791528 0.541852 0.229217 1\n Mo Mo46 1 0.291852 0.041528 0.229217 1\n Mo Mo47 1 0.210166 0.460165 0.023700 1\n Mo Mo48 1 0.694519 0.944519 0.025314 1\n Mo Mo49 1 0.500268 0.500246 0.249716 1\n Mo Mo50 1 0.416211 0.916032 0.291767 1\n Mo Mo51 1 0.916792 0.416664 0.291701 1\n Mo Mo52 1 0.832953 0.833140 0.333629 1\n Mo Mo53 1 0.013022 0.010061 0.493160 1\n Mo Mo54 1 0.334222 0.333979 0.333048 1\n Mo Mo55 1 0.251337 0.749338 0.375639 1\n Mo Mo56 1 0.749951 0.252059 0.374914 1\n Mo Mo57 1 0.664124 0.665653 0.417540 1\n Mo Mo58 1 0.168946 0.168248 0.415745 1\n Mo Mo59 1 0.079607 0.582503 0.456672 1\n Mo Mo60 1 0.580955 0.077745 0.457787 1\n Mo Mo61 1 0.666031 0.666211 0.291767 1\n Mo Mo62 1 0.583140 0.082954 0.333629 1\n Mo Mo63 1 0.083979 0.584222 0.333048 1\n Mo Mo64 1 0.002059 0.999951 0.374914 1\n Mo Mo65 1 0.166665 0.166792 0.291701 1\n Mo Mo66 1 0.499338 0.501337 0.375639 1\n Mo Mo67 1 0.415652 0.914124 0.417540 1\n Mo Mo68 1 0.918248 0.418946 0.415745 1\n Mo Mo69 1 0.827745 0.830955 0.457787 1\n Mo Mo70 1 0.332503 0.329608 0.456672 1\n Mo Mo71 1 0.250246 0.750268 0.249716 1\n Mo Mo72 1 0.760060 0.263024 0.493160 1\n Mo Mo73 1 0.374450 0.624450 0.312970 1\n Mo Mo74 1 0.292748 0.040703 0.354276 1\n Mo Mo75 1 0.790703 0.542748 0.354276 1\n Mo Mo76 1 0.710936 0.960936 0.395433 1\n Mo Mo77 1 0.874781 0.124782 0.312320 1\n Mo Mo78 1 0.208519 0.458519 0.396120 1\n Mo Mo79 1 0.124391 0.872118 0.438911 1\n Mo Mo80 1 0.622118 0.374391 0.438911 1\n Mo Mo81 1 0.555481 0.805481 0.474685 1\n Mo Mo82 1 0.039836 0.289836 0.476299 1\n Mo Mo83 1 0.958147 0.708471 0.270784 1\n Mo Mo84 1 0.458471 0.208147 0.270784 1\n Mo Mo85 1 0.624811 0.374357 0.312685 1\n Mo Mo86 1 0.543555 0.793556 0.353858 1\n Mo Mo87 1 0.041489 0.291489 0.353870 1\n Mo Mo88 1 0.959120 0.709559 0.396061 1\n Mo Mo89 1 0.124357 0.874811 0.312685 1\n Mo Mo90 1 0.459559 0.209120 0.396061 1\n Mo Mo91 1 0.373515 0.623515 0.435740 1\n Mo Mo92 1 0.873409 0.123409 0.438995 1\n Mo Mo93 1 0.796949 0.539834 0.474972 1\n Mo Mo94 1 0.289834 0.046949 0.474972 1\n Mo Mo95 1 0.208495 0.458495 0.270742 1\n Mo Mo96 1 0.708593 0.958593 0.270657 1\n", "surface_energy": 3.0817707005436077, "surface_energy_EV_PER_ANG2": 0.19234900681255804, "tasks": { "OUC": 1423, "slab": 1500 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16412465\n_cell_length_b 11.41995539\n_cell_length_c 21.27750685\n_cell_angle_alpha 97.28292914\n_cell_angle_beta 89.99999810\n_cell_angle_gamma 90.00000355\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo24\n_cell_volume 762.642044532\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.000000 0.885404 0.114596 1\n Mo Mo2 1 0.000000 0.260424 0.072904 1\n Mo Mo3 1 0.000000 0.635385 0.031287 1\n Mo Mo4 1 0.500000 0.072885 0.093787 1\n Mo Mo5 1 0.500000 0.447904 0.052096 1\n Mo Mo6 1 0.500000 0.822924 0.010404 1\n Mo Mo7 1 0.000000 0.760404 0.239596 1\n Mo Mo8 1 0.000000 0.135424 0.197904 1\n Mo Mo9 1 0.000000 0.510385 0.156287 1\n Mo Mo10 1 0.500000 0.947885 0.218787 1\n Mo Mo11 1 0.500000 0.322904 0.177096 1\n Mo Mo12 1 0.500000 0.697924 0.135404 1\n Mo Mo13 1 0.000000 0.635404 0.364596 1\n Mo Mo14 1 0.000000 0.010424 0.322904 1\n Mo Mo15 1 0.000000 0.385385 0.281287 1\n Mo Mo16 1 0.500000 0.822885 0.343787 1\n Mo Mo17 1 0.500000 0.197904 0.302096 1\n Mo Mo18 1 0.500000 0.572924 0.260404 1\n Mo Mo19 1 0.000000 0.510404 0.489596 1\n Mo Mo20 1 0.000000 0.885424 0.447904 1\n Mo Mo21 1 0.000000 0.260385 0.406287 1\n Mo Mo22 1 0.500000 0.697885 0.468787 1\n Mo Mo23 1 0.500000 0.072904 0.427096 1\n Mo Mo24 1 0.500000 0.447924 0.385404 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16412465\n_cell_length_b 11.41995539\n_cell_length_c 21.27750685\n_cell_angle_alpha 97.28292914\n_cell_angle_beta 89.99999810\n_cell_angle_gamma 90.00000355\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo24\n_cell_volume 762.642044532\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.000000 0.887621 0.112835 1\n Mo Mo2 1 0.000000 0.263122 0.076198 1\n Mo Mo3 1 0.000000 0.639784 0.035636 1\n Mo Mo4 1 0.500000 0.075578 0.094402 1\n Mo Mo5 1 0.500000 0.449341 0.057027 1\n Mo Mo6 1 0.500000 0.812797 0.019177 1\n Mo Mo7 1 0.000000 0.761384 0.239690 1\n Mo Mo8 1 1.000000 0.134857 0.196693 1\n Mo Mo9 1 0.000000 0.509535 0.155646 1\n Mo Mo10 1 0.500000 0.947250 0.218773 1\n Mo Mo11 1 0.500000 0.320303 0.177304 1\n Mo Mo12 1 0.500000 0.697255 0.136796 1\n Mo Mo13 1 1.000000 0.636063 0.363235 1\n Mo Mo14 1 1.000000 0.013012 0.322719 1\n Mo Mo15 1 0.000000 0.386076 0.281256 1\n Mo Mo16 1 0.500000 0.823780 0.344377 1\n Mo Mo17 1 0.500000 0.198459 0.303331 1\n Mo Mo18 1 0.500000 0.571940 0.260336 1\n Mo Mo19 1 1.000000 0.520489 0.480848 1\n Mo Mo20 1 1.000000 0.883970 0.443003 1\n Mo Mo21 1 1.000000 0.257719 0.405615 1\n Mo Mo22 1 0.500000 0.693528 0.464384 1\n Mo Mo23 1 0.500000 0.070159 0.423818 1\n Mo Mo24 1 0.500000 0.445681 0.387196 1\n", "surface_energy": 3.045199746905474, "surface_energy_EV_PER_ANG2": 0.1900664273171912, "tasks": { "OUC": 2419, "slab": 2505 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.91300651\n_cell_length_b 6.34219075\n_cell_length_c 25.85820530\n_cell_angle_alpha 92.84565646\n_cell_angle_beta 93.67445616\n_cell_angle_gamma 104.94154543\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo24\n_cell_volume 775.047809497\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.906250 0.270833 0.364583 1\n Mo Mo2 1 0.156250 0.104167 0.281250 1\n Mo Mo3 1 0.031250 0.687500 0.322917 1\n Mo Mo4 1 0.593750 0.895833 0.302083 1\n Mo Mo5 1 0.468750 0.479167 0.343750 1\n Mo Mo6 1 0.718750 0.312500 0.260417 1\n Mo Mo7 1 0.531250 0.020833 0.489583 1\n Mo Mo8 1 0.781250 0.854167 0.406250 1\n Mo Mo9 1 0.656250 0.437500 0.447917 1\n Mo Mo10 1 0.218750 0.645833 0.427083 1\n Mo Mo11 1 0.093750 0.229167 0.468750 1\n Mo Mo12 1 0.343750 0.062500 0.385417 1\n Mo Mo13 1 0.156250 0.770833 0.614583 1\n Mo Mo14 1 0.406250 0.604167 0.531250 1\n Mo Mo15 1 0.281250 0.187500 0.572917 1\n Mo Mo16 1 0.843750 0.395833 0.552083 1\n Mo Mo17 1 0.718750 0.979167 0.593750 1\n Mo Mo18 1 0.968750 0.812500 0.510417 1\n Mo Mo19 1 0.781250 0.520833 0.739583 1\n Mo Mo20 1 0.031250 0.354167 0.656250 1\n Mo Mo21 1 0.906250 0.937500 0.697917 1\n Mo Mo22 1 0.468750 0.145833 0.677083 1\n Mo Mo23 1 0.343750 0.729167 0.718750 1\n Mo Mo24 1 0.593750 0.562500 0.635417 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.91300651\n_cell_length_b 6.34219075\n_cell_length_c 25.85820530\n_cell_angle_alpha 92.84565646\n_cell_angle_beta 93.67445616\n_cell_angle_gamma 104.94154543\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo24\n_cell_volume 775.047809497\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.815518 0.212626 0.367596 1\n Mo Mo2 1 0.235580 0.065687 0.291255 1\n Mo Mo3 1 0.027898 0.647656 0.327300 1\n Mo Mo4 1 0.627344 0.841559 0.307687 1\n Mo Mo5 1 0.410328 0.432703 0.340201 1\n Mo Mo6 1 0.818405 0.280277 0.276490 1\n Mo Mo7 1 0.514975 0.012487 0.490366 1\n Mo Mo8 1 0.668587 0.790398 0.410227 1\n Mo Mo9 1 0.578268 0.396399 0.450791 1\n Mo Mo10 1 0.116493 0.586048 0.430495 1\n Mo Mo11 1 0.044240 0.201499 0.472533 1\n Mo Mo12 1 0.236754 0.010428 0.387706 1\n Mo Mo13 1 0.263246 0.822905 0.612294 1\n Mo Mo14 1 0.455760 0.631835 0.527467 1\n Mo Mo15 1 0.383507 0.247285 0.569505 1\n Mo Mo16 1 0.921732 0.436934 0.549209 1\n Mo Mo17 1 0.831413 0.042936 0.589773 1\n Mo Mo18 1 0.985025 0.820846 0.509634 1\n Mo Mo19 1 0.681595 0.553056 0.723510 1\n Mo Mo20 1 0.089672 0.400631 0.659799 1\n Mo Mo21 1 0.872656 0.991774 0.692313 1\n Mo Mo22 1 0.472102 0.185677 0.672700 1\n Mo Mo23 1 0.264420 0.767647 0.708745 1\n Mo Mo24 1 0.684482 0.620707 0.632404 1\n", "surface_energy": 1.8623361572870352, "surface_energy_EV_PER_ANG2": 0.11623788562273282, "tasks": { "OUC": 2896, "slab": 2905 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.83755587\n_cell_length_b 2.83755587\n_cell_length_c 24.07746500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo6\n_cell_volume 193.865086765\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.000000 0.000000 0.000000 1\n Mo Mo2 1 0.500000 0.500000 0.916667 1\n Mo Mo3 1 0.000000 0.000000 0.833333 1\n Mo Mo4 1 0.500000 0.500000 0.750000 1\n Mo Mo5 1 0.000000 0.000000 0.666667 1\n Mo Mo6 1 0.500000 0.500000 0.583333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.83755587\n_cell_length_b 2.83755587\n_cell_length_c 24.07746500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo6\n_cell_volume 193.865086765\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.000000 0.000000 0.996927 1\n Mo Mo2 1 0.500000 0.500000 0.916323 1\n Mo Mo3 1 0.000000 0.000000 0.833814 1\n Mo Mo4 1 0.500000 0.500000 0.749519 1\n Mo Mo5 1 0.000000 0.000000 0.667011 1\n Mo Mo6 1 0.500000 0.500000 0.586406 1\n", "surface_energy": 2.655645207242603, "surface_energy_EV_PER_ANG2": 0.16575234425116064, "tasks": { "OUC": 1384, "slab": 1408 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.64246087\n_cell_length_b 7.23254397\n_cell_length_c 26.09106986\n_cell_angle_alpha 84.71039393\n_cell_angle_beta 87.09734713\n_cell_angle_gamma 79.47418490\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo18\n_cell_volume 487.87544509\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.666666 0.449999 0.216667 1\n Mo Mo2 1 0.333334 0.083334 0.250000 1\n Mo Mo3 1 0.000000 0.616667 0.383333 1\n Mo Mo4 1 0.000000 0.716667 0.283333 1\n Mo Mo5 1 0.666666 0.349999 0.316667 1\n Mo Mo6 1 0.333334 0.983334 0.350000 1\n Mo Mo7 1 0.666666 0.249999 0.416667 1\n Mo Mo8 1 0.333334 0.883334 0.450000 1\n Mo Mo9 1 0.000000 0.416667 0.583333 1\n Mo Mo10 1 0.000000 0.516667 0.483333 1\n Mo Mo11 1 0.666666 0.149999 0.516667 1\n Mo Mo12 1 0.333334 0.783334 0.550000 1\n Mo Mo13 1 0.666666 0.049999 0.616667 1\n Mo Mo14 1 0.333334 0.683334 0.650000 1\n Mo Mo15 1 0.000000 0.216667 0.783333 1\n Mo Mo16 1 0.000000 0.316667 0.683333 1\n Mo Mo17 1 0.666666 0.949999 0.716667 1\n Mo Mo18 1 0.333334 0.583334 0.750000 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.64246087\n_cell_length_b 7.23254397\n_cell_length_c 26.09106986\n_cell_angle_alpha 84.71039393\n_cell_angle_beta 87.09734713\n_cell_angle_gamma 79.47418490\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo18\n_cell_volume 487.87544509\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.667420 0.440929 0.224230 1\n Mo Mo2 1 0.334267 0.080200 0.251268 1\n Mo Mo3 1 0.000498 0.619361 0.379643 1\n Mo Mo4 1 0.998834 0.725274 0.277058 1\n Mo Mo5 1 0.664857 0.352613 0.317671 1\n Mo Mo6 1 0.333530 0.984737 0.348206 1\n Mo Mo7 1 0.667432 0.246154 0.418981 1\n Mo Mo8 1 0.335514 0.878627 0.450348 1\n Mo Mo9 1 0.999234 0.420512 0.581019 1\n Mo Mo10 1 0.999980 0.517397 0.482642 1\n Mo Mo11 1 0.666686 0.149268 0.517358 1\n Mo Mo12 1 0.331154 0.788041 0.549652 1\n Mo Mo13 1 0.666168 0.047305 0.620357 1\n Mo Mo14 1 0.333138 0.681931 0.651794 1\n Mo Mo15 1 0.999246 0.225737 0.775770 1\n Mo Mo16 1 0.001809 0.314053 0.682329 1\n Mo Mo17 1 0.667832 0.941392 0.722942 1\n Mo Mo18 1 0.332401 0.586468 0.748732 1\n", "surface_energy": 2.55860559449345, "surface_energy_EV_PER_ANG2": 0.15969560773585717, "tasks": { "OUC": 2437, "slab": 2504 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.64833834\n_cell_length_b 4.78492836\n_cell_length_c 24.04258421\n_cell_angle_alpha 89.57955602\n_cell_angle_beta 86.84278058\n_cell_angle_gamma 73.93441464\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo9\n_cell_volume 292.317227429\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.388889 0.833333 0.388889 1\n Mo Mo2 1 0.944444 0.833334 0.277778 1\n Mo Mo3 1 0.666667 0.333333 0.333333 1\n Mo Mo4 1 0.555556 0.333333 0.555556 1\n Mo Mo5 1 0.111111 0.333334 0.444444 1\n Mo Mo6 1 0.833333 0.833333 0.500000 1\n Mo Mo7 1 0.722222 0.833333 0.722222 1\n Mo Mo8 1 0.277778 0.833334 0.611111 1\n Mo Mo9 1 0.000000 0.333333 0.666667 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.64833834\n_cell_length_b 4.78492836\n_cell_length_c 24.04258421\n_cell_angle_alpha 89.57955602\n_cell_angle_beta 86.84278058\n_cell_angle_gamma 73.93441464\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo9\n_cell_volume 292.317227429\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.392361 0.825639 0.389639 1\n Mo Mo2 1 0.953946 0.804965 0.287143 1\n Mo Mo3 1 0.676881 0.315112 0.331126 1\n Mo Mo4 1 0.553901 0.335653 0.556545 1\n Mo Mo5 1 0.112766 0.331014 0.443455 1\n Mo Mo6 1 0.833333 0.833333 0.500000 1\n Mo Mo7 1 0.712720 0.861702 0.712857 1\n Mo Mo8 1 0.274306 0.841028 0.610361 1\n Mo Mo9 1 0.989786 0.351554 0.668874 1\n", "surface_energy": 2.7321894593413965, "surface_energy_EV_PER_ANG2": 0.1705298609125449, "tasks": { "OUC": 2413, "slab": 2500 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.83690251\n_cell_length_b 2.83690251\n_cell_length_c 27.79585437\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo6\n_cell_volume 193.731161077\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.333334 0.666668 0.083333 1\n Mo Mo2 1 0.000000 0.000000 0.000000 1\n Mo Mo3 1 0.666666 0.333332 0.166667 1\n Mo Mo4 1 0.333334 0.666668 0.333333 1\n Mo Mo5 1 0.000000 0.000000 0.250000 1\n Mo Mo6 1 0.666666 0.333332 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.83690251\n_cell_length_b 2.83690251\n_cell_length_c 27.79585437\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo\n_chemical_formula_sum Mo6\n_cell_volume 193.731161077\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.333334 0.666668 0.084140 1\n Mo Mo2 1 0.000000 0.000000 0.001265 1\n Mo Mo3 1 0.666666 0.333332 0.167143 1\n Mo Mo4 1 0.333334 0.666668 0.332526 1\n Mo Mo5 1 0.000000 0.000000 0.249524 1\n Mo Mo6 1 0.666666 0.333332 0.415402 1\n", "surface_energy": 2.3444526242850436, "surface_energy_EV_PER_ANG2": 0.1463292300497171, "tasks": { "OUC": 1304, "slab": 2031 } } ], "weighted_surface_energy": 1.1609528047753832, "weighted_surface_energy_EV_PER_ANG2": 0.0724609780070296 }, { "cohesive_energy": NaN, "e_above_hull": 0, "material_id": "mp-145", "polymorph": 0, "pretty_formula": "Lu", "shape_factor": 5.0093924780868395, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.0379236143726803, "surfaces": [ { "area_fraction": 0.1005608345127772, "initial_structure": "# generated using pymatgen\ndata_Lu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.47559800\n_cell_length_b 6.10434400\n_cell_length_c 28.20837000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu\n_chemical_formula_sum Lu20\n_cell_volume 942.862899791\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.750000 0.333405 0.281250 1\n Lu Lu2 1 0.750000 0.833405 0.218750 1\n Lu Lu3 1 0.250000 0.666595 0.281250 1\n Lu Lu4 1 0.250000 0.166595 0.218750 1\n Lu Lu5 1 0.750000 0.333405 0.406250 1\n Lu Lu6 1 0.750000 0.833405 0.343750 1\n Lu Lu7 1 0.250000 0.666595 0.406250 1\n Lu Lu8 1 0.250000 0.166595 0.343750 1\n Lu Lu9 1 0.750000 0.333405 0.531250 1\n Lu Lu10 1 0.750000 0.833405 0.468750 1\n Lu Lu11 1 0.250000 0.666595 0.531250 1\n Lu Lu12 1 0.250000 0.166595 0.468750 1\n Lu Lu13 1 0.750000 0.333405 0.656250 1\n Lu Lu14 1 0.750000 0.833405 0.593750 1\n Lu Lu15 1 0.250000 0.666595 0.656250 1\n Lu Lu16 1 0.250000 0.166595 0.593750 1\n Lu Lu17 1 0.750000 0.333405 0.781250 1\n Lu Lu18 1 0.750000 0.833405 0.718750 1\n Lu Lu19 1 0.250000 0.666595 0.781250 1\n Lu Lu20 1 0.250000 0.166595 0.718750 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Lu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.47559800\n_cell_length_b 6.10434400\n_cell_length_c 28.20837000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu\n_chemical_formula_sum Lu20\n_cell_volume 942.862899791\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.750000 0.323682 0.283060 1\n Lu Lu2 1 0.750000 0.821790 0.222097 1\n Lu Lu3 1 0.250000 0.676318 0.283060 1\n Lu Lu4 1 0.250000 0.178210 0.222097 1\n Lu Lu5 1 0.750000 0.332190 0.406291 1\n Lu Lu6 1 0.750000 0.829912 0.343020 1\n Lu Lu7 1 0.250000 0.667810 0.406291 1\n Lu Lu8 1 0.250000 0.170088 0.343020 1\n Lu Lu9 1 0.750000 0.333591 0.531164 1\n Lu Lu10 1 0.750000 0.833591 0.468836 1\n Lu Lu11 1 0.250000 0.666409 0.531164 1\n Lu Lu12 1 0.250000 0.166409 0.468836 1\n Lu Lu13 1 0.750000 0.329912 0.656980 1\n Lu Lu14 1 0.750000 0.832190 0.593709 1\n Lu Lu15 1 0.250000 0.670088 0.656980 1\n Lu Lu16 1 0.250000 0.167810 0.593709 1\n Lu Lu17 1 0.750000 0.321790 0.777903 1\n Lu Lu18 1 0.750000 0.823682 0.716940 1\n Lu Lu19 1 0.250000 0.678210 0.777903 1\n Lu Lu20 1 0.250000 0.176318 0.716940 1\n", "surface_energy": 1.1080023897174445, "surface_energy_EV_PER_ANG2": 0.0691560728935795, "tasks": { "OUC": 2180, "slab": 2230 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Lu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.47497900\n_cell_length_b 9.32847833\n_cell_length_c 28.21088800\n_cell_angle_alpha 79.10495220\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu\n_chemical_formula_sum Lu30\n_cell_volume 1414.85025063\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.750000 0.555567 0.194444 1\n Lu Lu2 1 0.750000 0.222233 0.277777 1\n Lu Lu3 1 0.750000 0.888900 0.236110 1\n Lu Lu4 1 0.250000 0.777767 0.305556 1\n Lu Lu5 1 0.250000 0.444433 0.263890 1\n Lu Lu6 1 0.250000 0.111100 0.222223 1\n Lu Lu7 1 0.750000 0.555567 0.319444 1\n Lu Lu8 1 0.750000 0.222233 0.402777 1\n Lu Lu9 1 0.750000 0.888900 0.361110 1\n Lu Lu10 1 0.250000 0.777767 0.430556 1\n Lu Lu11 1 0.250000 0.444433 0.388890 1\n Lu Lu12 1 0.250000 0.111100 0.347223 1\n Lu Lu13 1 0.750000 0.555567 0.444444 1\n Lu Lu14 1 0.750000 0.222233 0.527777 1\n Lu Lu15 1 0.750000 0.888900 0.486110 1\n Lu Lu16 1 0.250000 0.777767 0.555556 1\n Lu Lu17 1 0.250000 0.444433 0.513890 1\n Lu Lu18 1 0.250000 0.111100 0.472223 1\n Lu Lu19 1 0.750000 0.555567 0.569444 1\n Lu Lu20 1 0.750000 0.222233 0.652777 1\n Lu Lu21 1 0.750000 0.888900 0.611110 1\n Lu Lu22 1 0.250000 0.777767 0.680556 1\n Lu Lu23 1 0.250000 0.444433 0.638890 1\n Lu Lu24 1 0.250000 0.111100 0.597223 1\n Lu Lu25 1 0.750000 0.555567 0.694444 1\n Lu Lu26 1 0.750000 0.222233 0.777777 1\n Lu Lu27 1 0.750000 0.888900 0.736110 1\n Lu Lu28 1 0.250000 0.777767 0.805556 1\n Lu Lu29 1 0.250000 0.444433 0.763890 1\n Lu Lu30 1 0.250000 0.111100 0.722223 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Lu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.47497900\n_cell_length_b 9.32847833\n_cell_length_c 28.21088800\n_cell_angle_alpha 79.10495220\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu\n_chemical_formula_sum Lu30\n_cell_volume 1414.85025063\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.750000 0.423691 0.192575 1\n Lu Lu2 1 0.750000 0.207959 0.286494 1\n Lu Lu3 1 0.750000 0.890551 0.237915 1\n Lu Lu4 1 0.250000 0.787566 0.305704 1\n Lu Lu5 1 0.250000 0.445166 0.264572 1\n Lu Lu6 1 0.250000 0.141480 0.224203 1\n Lu Lu7 1 0.750000 0.553847 0.316958 1\n Lu Lu8 1 0.750000 0.222910 0.404112 1\n Lu Lu9 1 0.750000 0.884325 0.361166 1\n Lu Lu10 1 0.250000 0.777938 0.430409 1\n Lu Lu11 1 0.250000 0.450079 0.387808 1\n Lu Lu12 1 0.250000 0.111736 0.347986 1\n Lu Lu13 1 0.750000 0.555761 0.444205 1\n Lu Lu14 1 0.750000 0.221377 0.527563 1\n Lu Lu15 1 0.750000 0.888523 0.486504 1\n Lu Lu16 1 0.250000 0.777573 0.555795 1\n Lu Lu17 1 0.250000 0.444810 0.513496 1\n Lu Lu18 1 0.250000 0.111956 0.472437 1\n Lu Lu19 1 0.750000 0.555396 0.569591 1\n Lu Lu20 1 0.750000 0.221597 0.652014 1\n Lu Lu21 1 0.750000 0.883254 0.612192 1\n Lu Lu22 1 0.250000 0.779487 0.683042 1\n Lu Lu23 1 0.250000 0.449008 0.638834 1\n Lu Lu24 1 0.250000 0.110423 0.595888 1\n Lu Lu25 1 0.750000 0.545768 0.694296 1\n Lu Lu26 1 0.750000 0.191853 0.775797 1\n Lu Lu27 1 0.750000 0.888167 0.735428 1\n Lu Lu28 1 0.250000 0.909643 0.807425 1\n Lu Lu29 1 0.250000 0.442782 0.762085 1\n Lu Lu30 1 0.250000 0.125374 0.713506 1\n", "surface_energy": 1.2261302042994882, "surface_energy_EV_PER_ANG2": 0.07652903150071602, "tasks": { "OUC": 1921, "slab": 2481 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Lu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.32844554\n_cell_length_b 6.51327882\n_cell_length_c 28.20329200\n_cell_angle_alpha 105.70191751\n_cell_angle_beta 79.10788445\n_cell_angle_gamma 65.83629761\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu\n_chemical_formula_sum Lu24\n_cell_volume 1414.75243807\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.027781 0.250001 0.305555 1\n Lu Lu2 1 0.361114 0.250001 0.347222 1\n Lu Lu3 1 0.694447 0.250001 0.263889 1\n Lu Lu4 1 0.638886 0.749999 0.361111 1\n Lu Lu5 1 0.972219 0.749999 0.277778 1\n Lu Lu6 1 0.305553 0.749999 0.319445 1\n Lu Lu7 1 0.027781 0.250001 0.430555 1\n Lu Lu8 1 0.361114 0.250001 0.472222 1\n Lu Lu9 1 0.694447 0.250001 0.388889 1\n Lu Lu10 1 0.638886 0.749999 0.486111 1\n Lu Lu11 1 0.972219 0.749999 0.402778 1\n Lu Lu12 1 0.305553 0.749999 0.444445 1\n Lu Lu13 1 0.027781 0.250001 0.555555 1\n Lu Lu14 1 0.361114 0.250001 0.597222 1\n Lu Lu15 1 0.694447 0.250001 0.513889 1\n Lu Lu16 1 0.638886 0.749999 0.611111 1\n Lu Lu17 1 0.972219 0.749999 0.527778 1\n Lu Lu18 1 0.305553 0.749999 0.569445 1\n Lu Lu19 1 0.027781 0.250001 0.680555 1\n Lu Lu20 1 0.361114 0.250001 0.722222 1\n Lu Lu21 1 0.694447 0.250001 0.638889 1\n Lu Lu22 1 0.638886 0.749999 0.736111 1\n Lu Lu23 1 0.972219 0.749999 0.652778 1\n Lu Lu24 1 0.305553 0.749999 0.694445 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Lu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.32844554\n_cell_length_b 6.51327882\n_cell_length_c 28.20329200\n_cell_angle_alpha 105.70191751\n_cell_angle_beta 79.10788445\n_cell_angle_gamma 65.83629761\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu\n_chemical_formula_sum Lu24\n_cell_volume 1414.75243807\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.014704 0.250186 0.311314 1\n Lu Lu2 1 0.366469 0.245542 0.346853 1\n Lu Lu3 1 0.696720 0.274372 0.271296 1\n Lu Lu4 1 0.636967 0.754073 0.364557 1\n Lu Lu5 1 0.950816 0.757771 0.284083 1\n Lu Lu6 1 0.296287 0.757095 0.324367 1\n Lu Lu7 1 0.031744 0.248332 0.430500 1\n Lu Lu8 1 0.360669 0.248364 0.472630 1\n Lu Lu9 1 0.692879 0.253037 0.389274 1\n Lu Lu10 1 0.639225 0.751816 0.486483 1\n Lu Lu11 1 0.973228 0.742442 0.401570 1\n Lu Lu12 1 0.305466 0.746029 0.443767 1\n Lu Lu13 1 0.027868 0.253971 0.556233 1\n Lu Lu14 1 0.360105 0.257558 0.598430 1\n Lu Lu15 1 0.694108 0.248184 0.513517 1\n Lu Lu16 1 0.640454 0.746963 0.610726 1\n Lu Lu17 1 0.972664 0.751636 0.527370 1\n Lu Lu18 1 0.301590 0.751668 0.569500 1\n Lu Lu19 1 0.037047 0.242905 0.675633 1\n Lu Lu20 1 0.382516 0.242229 0.715917 1\n Lu Lu21 1 0.696366 0.245927 0.635444 1\n Lu Lu22 1 0.636613 0.725628 0.728704 1\n Lu Lu23 1 0.966864 0.754458 0.653147 1\n Lu Lu24 1 0.318630 0.749814 0.688686 1\n", "surface_energy": 1.1977770104961567, "surface_energy_EV_PER_ANG2": 0.07475936425484572, "tasks": { "OUC": 2089, "slab": 2768 } }, { "area_fraction": 0.05077479474212237, "initial_structure": "# generated using pymatgen\ndata_Lu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.10384986\n_cell_length_b 6.51422234\n_cell_length_c 23.82556474\n_cell_angle_alpha 84.59887657\n_cell_angle_beta 89.99999784\n_cell_angle_gamma 89.99999614\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu\n_chemical_formula_sum Lu16\n_cell_volume 943.142063194\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.666597 0.937500 0.531250 1\n Lu Lu2 1 0.666597 0.437500 0.281250 1\n Lu Lu3 1 0.666597 0.187500 0.656250 1\n Lu Lu4 1 0.666597 0.687500 0.406250 1\n Lu Lu5 1 0.166597 0.062500 0.593750 1\n Lu Lu6 1 0.166597 0.562500 0.343750 1\n Lu Lu7 1 0.166597 0.812500 0.468750 1\n Lu Lu8 1 0.166597 0.312500 0.718750 1\n Lu Lu9 1 0.833403 0.687500 0.656250 1\n Lu Lu10 1 0.833403 0.187500 0.406250 1\n Lu Lu11 1 0.833403 0.437500 0.531250 1\n Lu Lu12 1 0.833403 0.937500 0.281250 1\n Lu Lu13 1 0.333403 0.312500 0.468750 1\n Lu Lu14 1 0.333403 0.812500 0.718750 1\n Lu Lu15 1 0.333403 0.562500 0.593750 1\n Lu Lu16 1 0.333403 0.062500 0.343750 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Lu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.10384986\n_cell_length_b 6.51422234\n_cell_length_c 23.82556474\n_cell_angle_alpha 84.59887657\n_cell_angle_beta 89.99999784\n_cell_angle_gamma 89.99999614\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu\n_chemical_formula_sum Lu16\n_cell_volume 943.142063194\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.665150 0.939732 0.531239 1\n Lu Lu2 1 0.657207 0.448083 0.289230 1\n Lu Lu3 1 0.657399 0.194121 0.653860 1\n Lu Lu4 1 0.668604 0.687351 0.406260 1\n Lu Lu5 1 0.168604 0.062649 0.593740 1\n Lu Lu6 1 0.157399 0.555879 0.346140 1\n Lu Lu7 1 0.165150 0.810268 0.468761 1\n Lu Lu8 1 0.157207 0.301917 0.710770 1\n Lu Lu9 1 0.842601 0.694121 0.653860 1\n Lu Lu10 1 0.831396 0.187351 0.406260 1\n Lu Lu11 1 0.834850 0.439732 0.531239 1\n Lu Lu12 1 0.842793 0.948083 0.289230 1\n Lu Lu13 1 0.334850 0.310268 0.468761 1\n Lu Lu14 1 0.342793 0.801917 0.710770 1\n Lu Lu15 1 0.331396 0.562649 0.593740 1\n Lu Lu16 1 0.342601 0.055879 0.346140 1\n", "surface_energy": 1.1819005784109515, "surface_energy_EV_PER_ANG2": 0.07376843525977884, "tasks": { "OUC": 2091, "slab": 2130 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Lu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.10655200\n_cell_length_b 11.51039000\n_cell_length_c 21.15480800\n_cell_angle_alpha 98.80994506\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.61744277\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu\n_chemical_formula_sum Lu24\n_cell_volume 1415.47460124\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.854154 0.625000 0.385417 1\n Lu Lu2 1 0.104154 0.125000 0.343750 1\n Lu Lu3 1 0.604154 0.125000 0.260417 1\n Lu Lu4 1 0.354154 0.625000 0.302083 1\n Lu Lu5 1 0.395846 0.875000 0.406250 1\n Lu Lu6 1 0.645846 0.375000 0.364583 1\n Lu Lu7 1 0.145846 0.375000 0.281250 1\n Lu Lu8 1 0.895846 0.875000 0.322917 1\n Lu Lu9 1 0.854154 0.625000 0.552083 1\n Lu Lu10 1 0.104154 0.125000 0.510417 1\n Lu Lu11 1 0.604154 0.125000 0.427083 1\n Lu Lu12 1 0.354154 0.625000 0.468750 1\n Lu Lu13 1 0.395846 0.875000 0.572917 1\n Lu Lu14 1 0.645846 0.375000 0.531250 1\n Lu Lu15 1 0.145846 0.375000 0.447917 1\n Lu Lu16 1 0.895846 0.875000 0.489583 1\n Lu Lu17 1 0.854154 0.625000 0.718750 1\n Lu Lu18 1 0.104154 0.125000 0.677083 1\n Lu Lu19 1 0.604154 0.125000 0.593750 1\n Lu Lu20 1 0.354154 0.625000 0.635417 1\n Lu Lu21 1 0.395846 0.875000 0.739583 1\n Lu Lu22 1 0.645846 0.375000 0.697917 1\n Lu Lu23 1 0.145846 0.375000 0.614583 1\n Lu Lu24 1 0.895846 0.875000 0.656250 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Lu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.10655200\n_cell_length_b 11.51039000\n_cell_length_c 21.15480800\n_cell_angle_alpha 98.80994506\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.61744277\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu\n_chemical_formula_sum Lu24\n_cell_volume 1415.47460124\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.866906 0.625802 0.389951 1\n Lu Lu2 1 0.105115 0.124708 0.345062 1\n Lu Lu3 1 0.598446 0.144611 0.268407 1\n Lu Lu4 1 0.380804 0.620163 0.305935 1\n Lu Lu5 1 0.389862 0.874284 0.408130 1\n Lu Lu6 1 0.638269 0.376286 0.369174 1\n Lu Lu7 1 0.122581 0.384570 0.286990 1\n Lu Lu8 1 0.880685 0.871149 0.325634 1\n Lu Lu9 1 0.856820 0.626480 0.553211 1\n Lu Lu10 1 0.106919 0.124561 0.510828 1\n Lu Lu11 1 0.610020 0.122358 0.425780 1\n Lu Lu12 1 0.357039 0.625655 0.467926 1\n Lu Lu13 1 0.389980 0.877642 0.574220 1\n Lu Lu14 1 0.642961 0.374345 0.532074 1\n Lu Lu15 1 0.143180 0.373520 0.446789 1\n Lu Lu16 1 0.893081 0.875439 0.489172 1\n Lu Lu17 1 0.877419 0.615430 0.713010 1\n Lu Lu18 1 0.119315 0.128851 0.674366 1\n Lu Lu19 1 0.610138 0.125716 0.591870 1\n Lu Lu20 1 0.361731 0.623714 0.630826 1\n Lu Lu21 1 0.401554 0.855389 0.731593 1\n Lu Lu22 1 0.619196 0.379837 0.694065 1\n Lu Lu23 1 0.133094 0.374198 0.610049 1\n Lu Lu24 1 0.894885 0.875292 0.654938 1\n", "surface_energy": 1.1788328529840504, "surface_energy_EV_PER_ANG2": 0.0735769628900357, "tasks": { "OUC": 2086, "slab": 2452 } }, { "area_fraction": 0.00042714229513319846, "initial_structure": "# generated using pymatgen\ndata_Lu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.51230639\n_cell_length_b 8.20421399\n_cell_length_c 27.18093114\n_cell_angle_alpha 92.92032697\n_cell_angle_beta 92.37401780\n_cell_angle_gamma 102.27726109\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu\n_chemical_formula_sum Lu30\n_cell_volume 1415.1438194\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.802092 0.805576 0.253473 1\n Lu Lu2 1 0.427091 0.472242 0.295139 1\n Lu Lu3 1 0.177091 0.138909 0.211806 1\n Lu Lu4 1 0.322909 0.861091 0.288194 1\n Lu Lu5 1 0.072909 0.527758 0.204861 1\n Lu Lu6 1 0.697908 0.194424 0.246527 1\n Lu Lu7 1 0.677092 0.805576 0.378473 1\n Lu Lu8 1 0.302091 0.472242 0.420139 1\n Lu Lu9 1 0.052091 0.138909 0.336806 1\n Lu Lu10 1 0.197909 0.861091 0.413194 1\n Lu Lu11 1 0.947909 0.527758 0.329861 1\n Lu Lu12 1 0.572908 0.194424 0.371527 1\n Lu Lu13 1 0.552092 0.805576 0.503473 1\n Lu Lu14 1 0.177091 0.472242 0.545139 1\n Lu Lu15 1 0.927091 0.138909 0.461806 1\n Lu Lu16 1 0.072909 0.861091 0.538194 1\n Lu Lu17 1 0.822909 0.527758 0.454861 1\n Lu Lu18 1 0.447908 0.194424 0.496527 1\n Lu Lu19 1 0.427092 0.805576 0.628473 1\n Lu Lu20 1 0.052091 0.472242 0.670139 1\n Lu Lu21 1 0.802091 0.138909 0.586806 1\n Lu Lu22 1 0.947909 0.861091 0.663194 1\n Lu Lu23 1 0.697909 0.527758 0.579861 1\n Lu Lu24 1 0.322908 0.194424 0.621527 1\n Lu Lu25 1 0.302092 0.805576 0.753473 1\n Lu Lu26 1 0.927091 0.472242 0.795139 1\n Lu Lu27 1 0.677091 0.138909 0.711806 1\n Lu Lu28 1 0.822909 0.861091 0.788194 1\n Lu Lu29 1 0.572909 0.527758 0.704861 1\n Lu Lu30 1 0.197908 0.194424 0.746527 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Lu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.51230639\n_cell_length_b 8.20421399\n_cell_length_c 27.18093114\n_cell_angle_alpha 92.92032697\n_cell_angle_beta 92.37401780\n_cell_angle_gamma 102.27726109\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu\n_chemical_formula_sum Lu30\n_cell_volume 1415.1438194\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.780370 0.801216 0.253339 1\n Lu Lu2 1 0.427511 0.466831 0.298983 1\n Lu Lu3 1 0.177892 0.133883 0.217354 1\n Lu Lu4 1 0.313666 0.866183 0.292124 1\n Lu Lu5 1 0.126492 0.548458 0.211719 1\n Lu Lu6 1 0.707169 0.209819 0.248617 1\n Lu Lu7 1 0.671494 0.802447 0.377986 1\n Lu Lu8 1 0.300153 0.470701 0.420847 1\n Lu Lu9 1 0.040946 0.135224 0.335883 1\n Lu Lu10 1 0.194317 0.859447 0.413673 1\n Lu Lu11 1 0.951252 0.531436 0.329084 1\n Lu Lu12 1 0.569536 0.192142 0.371112 1\n Lu Lu13 1 0.553069 0.805716 0.503169 1\n Lu Lu14 1 0.177545 0.473249 0.545094 1\n Lu Lu15 1 0.925154 0.137763 0.461865 1\n Lu Lu16 1 0.074842 0.862238 0.538135 1\n Lu Lu17 1 0.822451 0.526749 0.454904 1\n Lu Lu18 1 0.446926 0.194282 0.496830 1\n Lu Lu19 1 0.430457 0.807855 0.628888 1\n Lu Lu20 1 0.048745 0.468566 0.670915 1\n Lu Lu21 1 0.805680 0.140550 0.586326 1\n Lu Lu22 1 0.959054 0.864776 0.664116 1\n Lu Lu23 1 0.699846 0.529303 0.579153 1\n Lu Lu24 1 0.328502 0.197551 0.622014 1\n Lu Lu25 1 0.292828 0.790179 0.751387 1\n Lu Lu26 1 0.873552 0.451557 0.788279 1\n Lu Lu27 1 0.686328 0.133815 0.707875 1\n Lu Lu28 1 0.822111 0.866115 0.782648 1\n Lu Lu29 1 0.572487 0.533169 0.701016 1\n Lu Lu30 1 0.219626 0.198782 0.746664 1\n", "surface_energy": 1.1694816282074936, "surface_energy_EV_PER_ANG2": 0.0729933053200762, "tasks": { "OUC": 1922, "slab": 2476 } }, { "area_fraction": 0.10727519094879975, "initial_structure": "# generated using pymatgen\ndata_Lu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52555372\n_cell_length_b 3.52555372\n_cell_length_c 21.90880500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999470\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu\n_chemical_formula_sum Lu4\n_cell_volume 235.832696797\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.333333 0.666667 0.062500 1\n Lu Lu2 1 0.666667 0.333333 0.187500 1\n Lu Lu3 1 0.333333 0.666667 0.312500 1\n Lu Lu4 1 0.666667 0.333333 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Lu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52555372\n_cell_length_b 3.52555372\n_cell_length_c 21.90880500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999470\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu\n_chemical_formula_sum Lu4\n_cell_volume 235.832696797\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.333333 0.666667 0.063523 1\n Lu Lu2 1 0.666667 0.333333 0.186658 1\n Lu Lu3 1 0.333333 0.666667 0.313342 1\n Lu Lu4 1 0.666667 0.333333 0.436477 1\n", "surface_energy": 1.1263684721849474, "surface_energy_EV_PER_ANG2": 0.07030239365035695, "tasks": { "OUC": 1919, "slab": 2005 } }, { "area_fraction": 0.3329842165475312, "initial_structure": "# generated using pymatgen\ndata_Lu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52438257\n_cell_length_b 6.51554113\n_cell_length_c 30.53967256\n_cell_angle_alpha 117.95127155\n_cell_angle_beta 90.00000255\n_cell_angle_gamma 74.30837632\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu\n_chemical_formula_sum Lu12\n_cell_volume 589.731746718\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.375000 0.250000 0.258338 1\n Lu Lu2 1 0.875000 0.250000 0.358338 1\n Lu Lu3 1 0.625000 0.750000 0.341662 1\n Lu Lu4 1 0.125000 0.750000 0.241662 1\n Lu Lu5 1 0.375000 0.250000 0.458338 1\n Lu Lu6 1 0.875000 0.250000 0.558338 1\n Lu Lu7 1 0.625000 0.750000 0.541662 1\n Lu Lu8 1 0.125000 0.750000 0.441662 1\n Lu Lu9 1 0.375000 0.250000 0.658338 1\n Lu Lu10 1 0.875000 0.250000 0.758338 1\n Lu Lu11 1 0.625000 0.750000 0.741662 1\n Lu Lu12 1 0.125000 0.750000 0.641662 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Lu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52438257\n_cell_length_b 6.51554113\n_cell_length_c 30.53967256\n_cell_angle_alpha 117.95127155\n_cell_angle_beta 90.00000255\n_cell_angle_gamma 74.30837632\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu\n_chemical_formula_sum Lu12\n_cell_volume 589.731746718\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.373410 0.253180 0.262457 1\n Lu Lu2 1 0.875372 0.249257 0.358466 1\n Lu Lu3 1 0.627212 0.745576 0.340904 1\n Lu Lu4 1 0.118839 0.762322 0.246747 1\n Lu Lu5 1 0.374134 0.251733 0.458743 1\n Lu Lu6 1 0.876331 0.247338 0.558119 1\n Lu Lu7 1 0.625866 0.748267 0.541257 1\n Lu Lu8 1 0.123669 0.752662 0.441881 1\n Lu Lu9 1 0.372788 0.254424 0.659096 1\n Lu Lu10 1 0.881161 0.237678 0.753253 1\n Lu Lu11 1 0.626590 0.746820 0.737543 1\n Lu Lu12 1 0.124628 0.750743 0.641534 1\n", "surface_energy": 1.0896930924493664, "surface_energy_EV_PER_ANG2": 0.0680132963903408, "tasks": { "OUC": 2088, "slab": 2233 } }, { "area_fraction": 0.14334473628696717, "initial_structure": "# generated using pymatgen\ndata_Lu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52550981\n_cell_length_b 5.47722600\n_cell_length_c 28.20407623\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99999613\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu\n_chemical_formula_sum Lu8\n_cell_volume 471.65573209\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.666667 0.250000 0.291667 1\n Lu Lu2 1 0.333333 0.750000 0.333333 1\n Lu Lu3 1 0.666667 0.250000 0.416667 1\n Lu Lu4 1 0.333333 0.750000 0.458333 1\n Lu Lu5 1 0.666667 0.250000 0.541667 1\n Lu Lu6 1 0.333333 0.750000 0.583333 1\n Lu Lu7 1 0.666667 0.250000 0.666667 1\n Lu Lu8 1 0.333333 0.750000 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Lu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52550981\n_cell_length_b 5.47722600\n_cell_length_c 28.20407623\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99999613\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu\n_chemical_formula_sum Lu8\n_cell_volume 471.65573209\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.681884 0.250000 0.295471 1\n Lu Lu2 1 0.355339 0.750000 0.338834 1\n Lu Lu3 1 0.659268 0.250000 0.414817 1\n Lu Lu4 1 0.332313 0.750000 0.458078 1\n Lu Lu5 1 0.667687 0.250000 0.541922 1\n Lu Lu6 1 0.340732 0.750000 0.585183 1\n Lu Lu7 1 0.644661 0.250000 0.661166 1\n Lu Lu8 1 0.318116 0.750000 0.704529 1\n", "surface_energy": 1.0499401567597217, "surface_energy_EV_PER_ANG2": 0.06553211318730826, "tasks": { "OUC": 2087, "slab": 2131 } }, { "area_fraction": 0.1269868725719581, "initial_structure": "# generated using pymatgen\ndata_Lu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52581804\n_cell_length_b 11.51041699\n_cell_length_c 24.42626438\n_cell_angle_alpha 105.38255745\n_cell_angle_beta 90.00000255\n_cell_angle_gamma 81.19003274\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu\n_chemical_formula_sum Lu16\n_cell_volume 943.658535806\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.437500 0.125000 0.026038 1\n Lu Lu2 1 0.187500 0.625000 0.088538 1\n Lu Lu3 1 0.937500 0.125000 0.151038 1\n Lu Lu4 1 0.687500 0.625000 0.213538 1\n Lu Lu5 1 0.812500 0.375000 0.098962 1\n Lu Lu6 1 0.562500 0.875000 0.161462 1\n Lu Lu7 1 0.312500 0.375000 0.223962 1\n Lu Lu8 1 0.062500 0.875000 0.036462 1\n Lu Lu9 1 0.437500 0.125000 0.276038 1\n Lu Lu10 1 0.187500 0.625000 0.338538 1\n Lu Lu11 1 0.937500 0.125000 0.401038 1\n Lu Lu12 1 0.687500 0.625000 0.463538 1\n Lu Lu13 1 0.812500 0.375000 0.348962 1\n Lu Lu14 1 0.562500 0.875000 0.411462 1\n Lu Lu15 1 0.312500 0.375000 0.473962 1\n Lu Lu16 1 0.062500 0.875000 0.286462 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Lu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52581804\n_cell_length_b 11.51041699\n_cell_length_c 24.42626438\n_cell_angle_alpha 105.38255745\n_cell_angle_beta 90.00000255\n_cell_angle_gamma 81.19003274\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu\n_chemical_formula_sum Lu16\n_cell_volume 943.658535806\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.433783 0.132435 0.031815 1\n Lu Lu2 1 0.189070 0.621859 0.090134 1\n Lu Lu3 1 0.937724 0.124552 0.150129 1\n Lu Lu4 1 0.687764 0.624473 0.213365 1\n Lu Lu5 1 0.812786 0.374429 0.106782 1\n Lu Lu6 1 0.565253 0.869493 0.158308 1\n Lu Lu7 1 0.312026 0.375948 0.224083 1\n Lu Lu8 1 0.056865 0.886269 0.041322 1\n Lu Lu9 1 0.437974 0.124052 0.275917 1\n Lu Lu10 1 0.184747 0.630507 0.341692 1\n Lu Lu11 1 0.937214 0.125571 0.393218 1\n Lu Lu12 1 0.693135 0.613731 0.458678 1\n Lu Lu13 1 0.812276 0.375448 0.349871 1\n Lu Lu14 1 0.560930 0.878141 0.409866 1\n Lu Lu15 1 0.316217 0.367565 0.468185 1\n Lu Lu16 1 0.062236 0.875527 0.286635 1\n", "surface_energy": 1.080316119664485, "surface_energy_EV_PER_ANG2": 0.067428031756031, "tasks": { "OUC": 1918, "slab": 2013 } }, { "area_fraction": 0.13764621209471098, "initial_structure": "# generated using pymatgen\ndata_Lu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52478804\n_cell_length_b 8.92930644\n_cell_length_c 32.81667480\n_cell_angle_alpha 95.69981582\n_cell_angle_beta 90.00000211\n_cell_angle_gamma 66.75000662\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu\n_chemical_formula_sum Lu16\n_cell_volume 943.430621744\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.208335 0.791665 0.114584 1\n Lu Lu2 1 0.458335 0.041665 0.052084 1\n Lu Lu3 1 0.958335 0.541665 0.177084 1\n Lu Lu4 1 0.708335 0.291665 0.239584 1\n Lu Lu5 1 0.541665 0.958335 0.197916 1\n Lu Lu6 1 0.791665 0.208335 0.135416 1\n Lu Lu7 1 0.291665 0.708335 0.010416 1\n Lu Lu8 1 0.041665 0.458335 0.072916 1\n Lu Lu9 1 0.208335 0.791665 0.364584 1\n Lu Lu10 1 0.458335 0.041665 0.302084 1\n Lu Lu11 1 0.958335 0.541665 0.427084 1\n Lu Lu12 1 0.708335 0.291665 0.489584 1\n Lu Lu13 1 0.541665 0.958335 0.447916 1\n Lu Lu14 1 0.791665 0.208335 0.385416 1\n Lu Lu15 1 0.291665 0.708335 0.260416 1\n Lu Lu16 1 0.041665 0.458335 0.322916 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Lu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52478804\n_cell_length_b 8.92930644\n_cell_length_c 32.81667480\n_cell_angle_alpha 95.69981582\n_cell_angle_beta 90.00000211\n_cell_angle_gamma 66.75000662\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu\n_chemical_formula_sum Lu16\n_cell_volume 943.430621744\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.206740 0.793260 0.114832 1\n Lu Lu2 1 0.468707 0.031293 0.053513 1\n Lu Lu3 1 0.958472 0.541528 0.177748 1\n Lu Lu4 1 0.709574 0.290426 0.239194 1\n Lu Lu5 1 0.542282 0.957718 0.197938 1\n Lu Lu6 1 0.793242 0.206758 0.134346 1\n Lu Lu7 1 0.301555 0.698445 0.015910 1\n Lu Lu8 1 0.037794 0.462206 0.074471 1\n Lu Lu9 1 0.206758 0.793242 0.365654 1\n Lu Lu10 1 0.457718 0.042282 0.302062 1\n Lu Lu11 1 0.962206 0.537794 0.425529 1\n Lu Lu12 1 0.698445 0.301555 0.484090 1\n Lu Lu13 1 0.531293 0.968707 0.446487 1\n Lu Lu14 1 0.793260 0.206740 0.385168 1\n Lu Lu15 1 0.290426 0.709574 0.260806 1\n Lu Lu16 1 0.041528 0.458472 0.322252 1\n", "surface_energy": 1.1821109740145999, "surface_energy_EV_PER_ANG2": 0.07378156712107933, "tasks": { "OUC": 1927, "slab": 2016 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Lu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.10845300\n_cell_length_b 6.51452794\n_cell_length_c 28.19850000\n_cell_angle_alpha 105.69609747\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.04141618\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu\n_chemical_formula_sum Lu20\n_cell_volume 943.521584673\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.041691 0.250000 0.265625 1\n Lu Lu2 1 0.541691 0.250000 0.203125 1\n Lu Lu3 1 0.458309 0.750000 0.296875 1\n Lu Lu4 1 0.958309 0.750000 0.234375 1\n Lu Lu5 1 0.041691 0.250000 0.390625 1\n Lu Lu6 1 0.541691 0.250000 0.328125 1\n Lu Lu7 1 0.458309 0.750000 0.421875 1\n Lu Lu8 1 0.958309 0.750000 0.359375 1\n Lu Lu9 1 0.041691 0.250000 0.515625 1\n Lu Lu10 1 0.541691 0.250000 0.453125 1\n Lu Lu11 1 0.458309 0.750000 0.546875 1\n Lu Lu12 1 0.958309 0.750000 0.484375 1\n Lu Lu13 1 0.041691 0.250000 0.640625 1\n Lu Lu14 1 0.541691 0.250000 0.578125 1\n Lu Lu15 1 0.458309 0.750000 0.671875 1\n Lu Lu16 1 0.958309 0.750000 0.609375 1\n Lu Lu17 1 0.041691 0.250000 0.765625 1\n Lu Lu18 1 0.541691 0.250000 0.703125 1\n Lu Lu19 1 0.458309 0.750000 0.796875 1\n Lu Lu20 1 0.958309 0.750000 0.734375 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Lu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.10845300\n_cell_length_b 6.51452794\n_cell_length_c 28.19850000\n_cell_angle_alpha 105.69609747\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.04141618\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu\n_chemical_formula_sum Lu20\n_cell_volume 943.521584673\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.054560 0.237212 0.265521 1\n Lu Lu2 1 0.541054 0.281747 0.209282 1\n Lu Lu3 1 0.455406 0.751792 0.300306 1\n Lu Lu4 1 0.932413 0.753119 0.238498 1\n Lu Lu5 1 0.040152 0.249056 0.390600 1\n Lu Lu6 1 0.546344 0.250198 0.327874 1\n Lu Lu7 1 0.455963 0.753733 0.422746 1\n Lu Lu8 1 0.959150 0.742301 0.358114 1\n Lu Lu9 1 0.039654 0.253048 0.516052 1\n Lu Lu10 1 0.543035 0.248335 0.453035 1\n Lu Lu11 1 0.456965 0.751665 0.546965 1\n Lu Lu12 1 0.960346 0.746952 0.483948 1\n Lu Lu13 1 0.040850 0.257699 0.641886 1\n Lu Lu14 1 0.544037 0.246267 0.577254 1\n Lu Lu15 1 0.453656 0.749802 0.672126 1\n Lu Lu16 1 0.959848 0.750944 0.609400 1\n Lu Lu17 1 0.067587 0.246881 0.761502 1\n Lu Lu18 1 0.544594 0.248208 0.699694 1\n Lu Lu19 1 0.458946 0.718253 0.790718 1\n Lu Lu20 1 0.945440 0.762788 0.734479 1\n", "surface_energy": 1.2219761029482277, "surface_energy_EV_PER_ANG2": 0.07626975287593946, "tasks": { "OUC": 2085, "slab": 2457 } } ], "weighted_surface_energy": 1.1060163910539795, "weighted_surface_energy_EV_PER_ANG2": 0.06903211660105549 }, { "e_above_hull": 0, "material_id": "mp-143", "polymorph": 0, "pretty_formula": "Tm", "shape_factor": 4.981219423849139, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.027381243547711334, "surfaces": [ { "area_fraction": 0.058746314697409596, "initial_structure": "# generated using pymatgen\ndata_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52132600\n_cell_length_b 6.17562800\n_cell_length_c 21.39347100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm12\n_cell_volume 729.467202882\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.250000 0.333347 0.125000 1\n Tm Tm2 1 0.250000 0.833347 0.041667 1\n Tm Tm3 1 0.750000 0.666653 0.125000 1\n Tm Tm4 1 0.750000 0.166653 0.041667 1\n Tm Tm5 1 0.250000 0.333347 0.291667 1\n Tm Tm6 1 0.250000 0.833347 0.208333 1\n Tm Tm7 1 0.750000 0.666653 0.291667 1\n Tm Tm8 1 0.750000 0.166653 0.208333 1\n Tm Tm9 1 0.250000 0.333347 0.458333 1\n Tm Tm10 1 0.250000 0.833347 0.375000 1\n Tm Tm11 1 0.750000 0.666653 0.458333 1\n Tm Tm12 1 0.750000 0.166653 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52132600\n_cell_length_b 6.17562800\n_cell_length_c 21.39347100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm12\n_cell_volume 729.467202882\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.250000 0.323798 0.127631 1\n Tm Tm2 1 0.250000 0.818801 0.046110 1\n Tm Tm3 1 0.750000 0.676202 0.127631 1\n Tm Tm4 1 0.750000 0.181199 0.046110 1\n Tm Tm5 1 0.250000 0.329665 0.292758 1\n Tm Tm6 1 0.250000 0.829665 0.207242 1\n Tm Tm7 1 0.750000 0.670335 0.292758 1\n Tm Tm8 1 0.750000 0.170335 0.207242 1\n Tm Tm9 1 0.250000 0.318801 0.453890 1\n Tm Tm10 1 0.250000 0.823798 0.372369 1\n Tm Tm11 1 0.750000 0.681199 0.453890 1\n Tm Tm12 1 0.750000 0.176202 0.372369 1\n", "surface_energy": 1.07744551931299, "surface_energy_EV_PER_ANG2": 0.06724886296632564, "tasks": { "OUC": 1892, "slab": 1989 } }, { "area_fraction": 0.050840225457226905, "initial_structure": "# generated using pymatgen\ndata_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52121300\n_cell_length_b 9.43325181\n_cell_length_c 28.52009600\n_cell_angle_alpha 79.10791060\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm30\n_cell_volume 1458.6519705\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.250000 0.555559 0.215278 1\n Tm Tm2 1 0.250000 0.222225 0.298611 1\n Tm Tm3 1 0.250000 0.888892 0.256944 1\n Tm Tm4 1 0.750000 0.777775 0.201389 1\n Tm Tm5 1 0.750000 0.444441 0.284722 1\n Tm Tm6 1 0.750000 0.111108 0.243056 1\n Tm Tm7 1 0.250000 0.555559 0.340278 1\n Tm Tm8 1 0.250000 0.222225 0.423611 1\n Tm Tm9 1 0.250000 0.888892 0.381944 1\n Tm Tm10 1 0.750000 0.777775 0.326389 1\n Tm Tm11 1 0.750000 0.444441 0.409722 1\n Tm Tm12 1 0.750000 0.111108 0.368056 1\n Tm Tm13 1 0.250000 0.555559 0.465278 1\n Tm Tm14 1 0.250000 0.222225 0.548611 1\n Tm Tm15 1 0.250000 0.888892 0.506944 1\n Tm Tm16 1 0.750000 0.777775 0.451389 1\n Tm Tm17 1 0.750000 0.444441 0.534722 1\n Tm Tm18 1 0.750000 0.111108 0.493056 1\n Tm Tm19 1 0.250000 0.555559 0.590278 1\n Tm Tm20 1 0.250000 0.222225 0.673611 1\n Tm Tm21 1 0.250000 0.888892 0.631944 1\n Tm Tm22 1 0.750000 0.777775 0.576389 1\n Tm Tm23 1 0.750000 0.444441 0.659722 1\n Tm Tm24 1 0.750000 0.111108 0.618056 1\n Tm Tm25 1 0.250000 0.555559 0.715278 1\n Tm Tm26 1 0.250000 0.222225 0.798611 1\n Tm Tm27 1 0.250000 0.888892 0.756944 1\n Tm Tm28 1 0.750000 0.777775 0.701389 1\n Tm Tm29 1 0.750000 0.444441 0.784722 1\n Tm Tm30 1 0.750000 0.111108 0.743056 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52121300\n_cell_length_b 9.43325181\n_cell_length_c 28.52009600\n_cell_angle_alpha 79.10791060\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm30\n_cell_volume 1458.6519705\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.250000 0.534331 0.221486 1\n Tm Tm2 1 0.250000 0.216428 0.302455 1\n Tm Tm3 1 0.250000 0.878986 0.257796 1\n Tm Tm4 1 0.750000 0.764978 0.205942 1\n Tm Tm5 1 0.750000 0.446491 0.288520 1\n Tm Tm6 1 0.750000 0.124286 0.242431 1\n Tm Tm7 1 0.250000 0.556305 0.340019 1\n Tm Tm8 1 0.250000 0.222291 0.424291 1\n Tm Tm9 1 0.250000 0.890395 0.380916 1\n Tm Tm10 1 0.750000 0.785073 0.323811 1\n Tm Tm11 1 0.750000 0.446406 0.410452 1\n Tm Tm12 1 0.750000 0.113803 0.368088 1\n Tm Tm13 1 0.250000 0.556412 0.465857 1\n Tm Tm14 1 0.250000 0.221591 0.549336 1\n Tm Tm15 1 0.250000 0.889412 0.506062 1\n Tm Tm16 1 0.750000 0.778409 0.450664 1\n Tm Tm17 1 0.750000 0.443588 0.534143 1\n Tm Tm18 1 0.750000 0.110588 0.493938 1\n Tm Tm19 1 0.250000 0.553594 0.589548 1\n Tm Tm20 1 0.250000 0.214926 0.676189 1\n Tm Tm21 1 0.250000 0.886197 0.631912 1\n Tm Tm22 1 0.750000 0.777709 0.575709 1\n Tm Tm23 1 0.750000 0.443695 0.659981 1\n Tm Tm24 1 0.750000 0.109605 0.619084 1\n Tm Tm25 1 0.250000 0.553509 0.711480 1\n Tm Tm26 1 0.250000 0.235022 0.794058 1\n Tm Tm27 1 0.250000 0.875714 0.757569 1\n Tm Tm28 1 0.750000 0.783572 0.697545 1\n Tm Tm29 1 0.750000 0.465669 0.778514 1\n Tm Tm30 1 0.750000 0.121014 0.742204 1\n", "surface_energy": 1.0758751732740246, "surface_energy_EV_PER_ANG2": 0.06715084967127623, "tasks": { "OUC": 2182, "slab": 2442 } }, { "area_fraction": 0.12193477509279282, "initial_structure": "# generated using pymatgen\ndata_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56407706\n_cell_length_b 11.60651806\n_cell_length_c 24.69347901\n_cell_angle_alpha 105.42306076\n_cell_angle_beta 89.99998721\n_cell_angle_gamma 81.16800485\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm16\n_cell_volume 972.128050566\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.312500 0.375000 0.338541 1\n Tm Tm2 1 0.062500 0.875000 0.401041 1\n Tm Tm3 1 0.812500 0.375000 0.463541 1\n Tm Tm4 1 0.562500 0.875000 0.276041 1\n Tm Tm5 1 0.937500 0.125000 0.348959 1\n Tm Tm6 1 0.687500 0.625000 0.411459 1\n Tm Tm7 1 0.437500 0.125000 0.473959 1\n Tm Tm8 1 0.187500 0.625000 0.286459 1\n Tm Tm9 1 0.312500 0.375000 0.588541 1\n Tm Tm10 1 0.062500 0.875000 0.651041 1\n Tm Tm11 1 0.812500 0.375000 0.713541 1\n Tm Tm12 1 0.562500 0.875000 0.526041 1\n Tm Tm13 1 0.937500 0.125000 0.598959 1\n Tm Tm14 1 0.687500 0.625000 0.661459 1\n Tm Tm15 1 0.437500 0.125000 0.723959 1\n Tm Tm16 1 0.187500 0.625000 0.536459 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56407706\n_cell_length_b 11.60651806\n_cell_length_c 24.69347901\n_cell_angle_alpha 105.42306076\n_cell_angle_beta 89.99998721\n_cell_angle_gamma 81.16800485\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm16\n_cell_volume 972.128050566\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.313964 0.372072 0.340051 1\n Tm Tm2 1 0.062659 0.874682 0.399848 1\n Tm Tm3 1 0.812972 0.374056 0.462983 1\n Tm Tm4 1 0.558787 0.882426 0.281838 1\n Tm Tm5 1 0.937989 0.124022 0.356551 1\n Tm Tm6 1 0.690080 0.619840 0.408372 1\n Tm Tm7 1 0.437215 0.125570 0.473687 1\n Tm Tm8 1 0.181884 0.636231 0.291475 1\n Tm Tm9 1 0.309920 0.380160 0.591628 1\n Tm Tm10 1 0.062011 0.875978 0.643449 1\n Tm Tm11 1 0.818116 0.363769 0.708525 1\n Tm Tm12 1 0.562785 0.874430 0.526313 1\n Tm Tm13 1 0.937341 0.125318 0.600152 1\n Tm Tm14 1 0.686036 0.627928 0.659949 1\n Tm Tm15 1 0.441213 0.117574 0.718162 1\n Tm Tm16 1 0.187028 0.625944 0.537017 1\n", "surface_energy": 1.0457309492328146, "surface_energy_EV_PER_ANG2": 0.06526939510541926, "tasks": { "OUC": 1899, "slab": 2201 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.17336900\n_cell_length_b 11.60652637\n_cell_length_c 21.38446300\n_cell_angle_alpha 98.83199567\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.57695753\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm24\n_cell_volume 1458.19313113\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.729164 0.875000 0.406250 1\n Tm Tm2 1 0.979164 0.375000 0.364583 1\n Tm Tm3 1 0.479164 0.375000 0.281250 1\n Tm Tm4 1 0.229164 0.875000 0.322917 1\n Tm Tm5 1 0.520836 0.625000 0.385417 1\n Tm Tm6 1 0.770836 0.125000 0.343750 1\n Tm Tm7 1 0.270836 0.125000 0.260417 1\n Tm Tm8 1 0.020836 0.625000 0.302083 1\n Tm Tm9 1 0.729164 0.875000 0.572917 1\n Tm Tm10 1 0.979164 0.375000 0.531250 1\n Tm Tm11 1 0.479164 0.375000 0.447917 1\n Tm Tm12 1 0.229164 0.875000 0.489583 1\n Tm Tm13 1 0.520836 0.625000 0.552083 1\n Tm Tm14 1 0.770836 0.125000 0.510417 1\n Tm Tm15 1 0.270836 0.125000 0.427083 1\n Tm Tm16 1 0.020836 0.625000 0.468750 1\n Tm Tm17 1 0.729164 0.875000 0.739583 1\n Tm Tm18 1 0.979164 0.375000 0.697917 1\n Tm Tm19 1 0.479164 0.375000 0.614583 1\n Tm Tm20 1 0.229164 0.875000 0.656250 1\n Tm Tm21 1 0.520836 0.625000 0.718750 1\n Tm Tm22 1 0.770836 0.125000 0.677083 1\n Tm Tm23 1 0.270836 0.125000 0.593750 1\n Tm Tm24 1 0.020836 0.625000 0.635417 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.17336900\n_cell_length_b 11.60652637\n_cell_length_c 21.38446300\n_cell_angle_alpha 98.83199567\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.57695753\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm24\n_cell_volume 1458.19313113\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.736086 0.874356 0.408037 1\n Tm Tm2 1 0.983414 0.377158 0.369677 1\n Tm Tm3 1 0.495393 0.384862 0.286714 1\n Tm Tm4 1 0.251808 0.871316 0.325430 1\n Tm Tm5 1 0.508227 0.625965 0.390088 1\n Tm Tm6 1 0.769849 0.124455 0.344356 1\n Tm Tm7 1 0.252937 0.147336 0.268733 1\n Tm Tm8 1 0.996302 0.619724 0.305652 1\n Tm Tm9 1 0.732878 0.877073 0.574307 1\n Tm Tm10 1 0.981215 0.374363 0.532249 1\n Tm Tm11 1 0.482453 0.372999 0.446578 1\n Tm Tm12 1 0.231064 0.875715 0.489065 1\n Tm Tm13 1 0.517547 0.627001 0.553422 1\n Tm Tm14 1 0.768936 0.124285 0.510935 1\n Tm Tm15 1 0.267122 0.122927 0.425693 1\n Tm Tm16 1 0.018785 0.625637 0.467751 1\n Tm Tm17 1 0.747063 0.852664 0.731267 1\n Tm Tm18 1 0.003698 0.380276 0.694348 1\n Tm Tm19 1 0.491773 0.374035 0.609912 1\n Tm Tm20 1 0.230151 0.875545 0.655644 1\n Tm Tm21 1 0.504607 0.615138 0.713286 1\n Tm Tm22 1 0.748192 0.128684 0.674570 1\n Tm Tm23 1 0.263914 0.125644 0.591963 1\n Tm Tm24 1 0.016586 0.622842 0.630323 1\n", "surface_energy": 1.139711127778753, "surface_energy_EV_PER_ANG2": 0.07113517674848227, "tasks": { "OUC": 1895, "slab": 2205 } }, { "area_fraction": 0.00749735313886264, "initial_structure": "# generated using pymatgen\ndata_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.57230043\n_cell_length_b 8.28296850\n_cell_length_c 27.47236409\n_cell_angle_alpha 92.88401828\n_cell_angle_beta 92.42157647\n_cell_angle_gamma 102.14082246\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm30\n_cell_volume 1458.1037711\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.135427 0.638910 0.253473 1\n Tm Tm2 1 0.760428 0.305577 0.295140 1\n Tm Tm3 1 0.510427 0.972243 0.211806 1\n Tm Tm4 1 0.031240 0.027757 0.246527 1\n Tm Tm5 1 0.656239 0.694423 0.288194 1\n Tm Tm6 1 0.406239 0.361090 0.204860 1\n Tm Tm7 1 0.010427 0.638910 0.378473 1\n Tm Tm8 1 0.635428 0.305577 0.420140 1\n Tm Tm9 1 0.385427 0.972243 0.336806 1\n Tm Tm10 1 0.906240 0.027757 0.371527 1\n Tm Tm11 1 0.531239 0.694423 0.413194 1\n Tm Tm12 1 0.281239 0.361090 0.329860 1\n Tm Tm13 1 0.885427 0.638910 0.503473 1\n Tm Tm14 1 0.510428 0.305577 0.545140 1\n Tm Tm15 1 0.260427 0.972243 0.461806 1\n Tm Tm16 1 0.781240 0.027757 0.496527 1\n Tm Tm17 1 0.406239 0.694423 0.538194 1\n Tm Tm18 1 0.156239 0.361090 0.454860 1\n Tm Tm19 1 0.760427 0.638910 0.628473 1\n Tm Tm20 1 0.385428 0.305577 0.670140 1\n Tm Tm21 1 0.135427 0.972243 0.586806 1\n Tm Tm22 1 0.656240 0.027757 0.621527 1\n Tm Tm23 1 0.281239 0.694423 0.663194 1\n Tm Tm24 1 0.031239 0.361090 0.579860 1\n Tm Tm25 1 0.635427 0.638910 0.753473 1\n Tm Tm26 1 0.260428 0.305577 0.795140 1\n Tm Tm27 1 0.010427 0.972243 0.711806 1\n Tm Tm28 1 0.531240 0.027757 0.746527 1\n Tm Tm29 1 0.156239 0.694423 0.788194 1\n Tm Tm30 1 0.906239 0.361090 0.704860 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.57230043\n_cell_length_b 8.28296850\n_cell_length_c 27.47236409\n_cell_angle_alpha 92.88401828\n_cell_angle_beta 92.42157647\n_cell_angle_gamma 102.14082246\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm30\n_cell_volume 1458.1037711\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.113025 0.634075 0.253077 1\n Tm Tm2 1 0.761964 0.300676 0.299184 1\n Tm Tm3 1 0.509833 0.966415 0.217539 1\n Tm Tm4 1 0.039972 0.044819 0.248235 1\n Tm Tm5 1 0.647112 0.699115 0.292147 1\n Tm Tm6 1 0.462228 0.381497 0.211949 1\n Tm Tm7 1 0.005140 0.636017 0.377983 1\n Tm Tm8 1 0.633375 0.304199 0.420852 1\n Tm Tm9 1 0.373292 0.968307 0.335606 1\n Tm Tm10 1 0.902266 0.025081 0.370916 1\n Tm Tm11 1 0.527902 0.692583 0.413651 1\n Tm Tm12 1 0.284794 0.364755 0.328926 1\n Tm Tm13 1 0.886158 0.638686 0.503095 1\n Tm Tm14 1 0.510653 0.306635 0.545054 1\n Tm Tm15 1 0.258662 0.970883 0.461798 1\n Tm Tm16 1 0.780302 0.027952 0.496857 1\n Tm Tm17 1 0.408048 0.695710 0.538180 1\n Tm Tm18 1 0.156259 0.359934 0.454925 1\n Tm Tm19 1 0.764110 0.641622 0.629040 1\n Tm Tm20 1 0.381601 0.301466 0.670982 1\n Tm Tm21 1 0.138695 0.973790 0.586240 1\n Tm Tm22 1 0.661659 0.030434 0.621941 1\n Tm Tm23 1 0.293025 0.698051 0.664420 1\n Tm Tm24 1 0.033194 0.362648 0.579104 1\n Tm Tm25 1 0.625589 0.621177 0.752078 1\n Tm Tm26 1 0.205942 0.286763 0.788140 1\n Tm Tm27 1 0.018850 0.967327 0.707888 1\n Tm Tm28 1 0.553798 0.033277 0.746918 1\n Tm Tm29 1 0.158394 0.699823 0.782547 1\n Tm Tm30 1 0.904155 0.366285 0.700726 1\n", "surface_energy": 1.127334754765733, "surface_energy_EV_PER_ANG2": 0.0703627042681072, "tasks": { "OUC": 1901, "slab": 2459 } }, { "area_fraction": 0.08004871150754862, "initial_structure": "# generated using pymatgen\ndata_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56478133\n_cell_length_b 3.56478133\n_cell_length_c 22.08973200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99998761\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm4\n_cell_volume 243.10109924\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.333333 0.666667 0.187500 1\n Tm Tm2 1 0.666667 0.333333 0.062500 1\n Tm Tm3 1 0.333333 0.666667 0.437500 1\n Tm Tm4 1 0.666667 0.333333 0.312500 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56478133\n_cell_length_b 3.56478133\n_cell_length_c 22.08973200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99998761\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm4\n_cell_volume 243.10109924\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.333333 0.666667 0.186623 1\n Tm Tm2 1 0.666667 0.333333 0.063884 1\n Tm Tm3 1 0.333333 0.666667 0.436116 1\n Tm Tm4 1 0.666667 0.333333 0.313377 1\n", "surface_energy": 1.0805902789450685, "surface_energy_EV_PER_ANG2": 0.06744514343319744, "tasks": { "OUC": 1900, "slab": 1996 } }, { "area_fraction": 0.2544247277855366, "initial_structure": "# generated using pymatgen\ndata_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56269492\n_cell_length_b 9.01819235\n_cell_length_c 33.13849689\n_cell_angle_alpha 95.84691935\n_cell_angle_beta 89.99999093\n_cell_angle_gamma 66.73051222\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm16\n_cell_volume 972.069882433\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.958337 0.041663 0.395834 1\n Tm Tm2 1 0.208337 0.291663 0.333334 1\n Tm Tm3 1 0.708337 0.791663 0.458334 1\n Tm Tm4 1 0.458337 0.541663 0.270834 1\n Tm Tm5 1 0.791663 0.708337 0.354166 1\n Tm Tm6 1 0.041663 0.958337 0.291666 1\n Tm Tm7 1 0.541663 0.458337 0.416666 1\n Tm Tm8 1 0.291663 0.208337 0.479166 1\n Tm Tm9 1 0.958337 0.041663 0.645834 1\n Tm Tm10 1 0.208337 0.291663 0.583334 1\n Tm Tm11 1 0.708337 0.791663 0.708334 1\n Tm Tm12 1 0.458337 0.541663 0.520834 1\n Tm Tm13 1 0.791663 0.708337 0.604166 1\n Tm Tm14 1 0.041663 0.958337 0.541666 1\n Tm Tm15 1 0.541663 0.458337 0.666666 1\n Tm Tm16 1 0.291663 0.208337 0.729166 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56269492\n_cell_length_b 9.01819235\n_cell_length_c 33.13849689\n_cell_angle_alpha 95.84691935\n_cell_angle_beta 89.99999093\n_cell_angle_gamma 66.73051222\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm16\n_cell_volume 972.069882433\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.962800 0.037200 0.395133 1\n Tm Tm2 1 0.210502 0.289498 0.337429 1\n Tm Tm3 1 0.708562 0.791438 0.458499 1\n Tm Tm4 1 0.485388 0.514612 0.275823 1\n Tm Tm5 1 0.792954 0.707046 0.351784 1\n Tm Tm6 1 0.040834 0.959166 0.292581 1\n Tm Tm7 1 0.539356 0.460644 0.417435 1\n Tm Tm8 1 0.290337 0.209663 0.479027 1\n Tm Tm9 1 0.957042 0.042958 0.648220 1\n Tm Tm10 1 0.210629 0.289371 0.582572 1\n Tm Tm11 1 0.709248 0.790752 0.707412 1\n Tm Tm12 1 0.459645 0.540355 0.520987 1\n Tm Tm13 1 0.787163 0.712837 0.604865 1\n Tm Tm14 1 0.041402 0.958598 0.541498 1\n Tm Tm15 1 0.539512 0.460488 0.662569 1\n Tm Tm16 1 0.264627 0.235373 0.724165 1\n", "surface_energy": 1.088297275489444, "surface_energy_EV_PER_ANG2": 0.06792617634410056, "tasks": { "OUC": 1903, "slab": 2232 } }, { "area_fraction": 0.25205511555607846, "initial_structure": "# generated using pymatgen\ndata_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56355375\n_cell_length_b 6.57188472\n_cell_length_c 24.69597213\n_cell_angle_alpha 118.01662090\n_cell_angle_beta 89.99998945\n_cell_angle_gamma 74.26901153\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm8\n_cell_volume 485.909451909\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.125000 0.750000 0.072917 1\n Tm Tm2 1 0.625000 0.750000 0.197917 1\n Tm Tm3 1 0.875000 0.250000 0.052083 1\n Tm Tm4 1 0.375000 0.250000 0.177083 1\n Tm Tm5 1 0.125000 0.750000 0.322917 1\n Tm Tm6 1 0.625000 0.750000 0.447917 1\n Tm Tm7 1 0.875000 0.250000 0.302083 1\n Tm Tm8 1 0.375000 0.250000 0.427083 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56355375\n_cell_length_b 6.57188472\n_cell_length_c 24.69597213\n_cell_angle_alpha 118.01662090\n_cell_angle_beta 89.99998945\n_cell_angle_gamma 74.26901153\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm8\n_cell_volume 485.909451909\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.123813 0.752374 0.077837 1\n Tm Tm2 1 0.626352 0.747297 0.197887 1\n Tm Tm3 1 0.869154 0.261691 0.058861 1\n Tm Tm4 1 0.377486 0.245028 0.175483 1\n Tm Tm5 1 0.122514 0.754972 0.324517 1\n Tm Tm6 1 0.630846 0.738309 0.441139 1\n Tm Tm7 1 0.873648 0.252703 0.302113 1\n Tm Tm8 1 0.376187 0.247626 0.422163 1\n", "surface_energy": 1.0540005344590277, "surface_energy_EV_PER_ANG2": 0.06578554204157298, "tasks": { "OUC": 1896, "slab": 1995 } }, { "area_fraction": 0.1408814670516542, "initial_structure": "# generated using pymatgen\ndata_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56478047\n_cell_length_b 5.52243600\n_cell_length_c 28.51824173\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99997850\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm8\n_cell_volume 486.202236918\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.666667 0.750000 0.041667 1\n Tm Tm2 1 0.333333 0.250000 0.083333 1\n Tm Tm3 1 0.666667 0.750000 0.166667 1\n Tm Tm4 1 0.333333 0.250000 0.208333 1\n Tm Tm5 1 0.666667 0.750000 0.291667 1\n Tm Tm6 1 0.333333 0.250000 0.333333 1\n Tm Tm7 1 0.666667 0.750000 0.416667 1\n Tm Tm8 1 0.333333 0.250000 0.458333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56478047\n_cell_length_b 5.52243600\n_cell_length_c 28.51824173\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99997850\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm8\n_cell_volume 486.202236918\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.681581 0.750000 0.045396 1\n Tm Tm2 1 0.354962 0.250000 0.088740 1\n Tm Tm3 1 0.658196 0.750000 0.164549 1\n Tm Tm4 1 0.330859 0.250000 0.207714 1\n Tm Tm5 1 0.669141 0.750000 0.292286 1\n Tm Tm6 1 0.341804 0.250000 0.335451 1\n Tm Tm7 1 0.645038 0.750000 0.411260 1\n Tm Tm8 1 0.318419 0.250000 0.454604 1\n", "surface_energy": 1.014541623692934, "surface_energy_EV_PER_ANG2": 0.06332271043167266, "tasks": { "OUC": 1897, "slab": 1997 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.42931857\n_cell_length_b 6.57392696\n_cell_length_c 34.47839699\n_cell_angle_alpha 86.14423163\n_cell_angle_beta 89.99213524\n_cell_angle_gamma 65.79138432\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm32\n_cell_volume 1943.98669111\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.645818 0.989591 0.588545 1\n Tm Tm2 1 0.645818 0.489591 0.338545 1\n Tm Tm3 1 0.270818 0.052091 0.619795 1\n Tm Tm4 1 0.270818 0.552091 0.369795 1\n Tm Tm5 1 0.020818 0.927091 0.557295 1\n Tm Tm6 1 0.020818 0.427091 0.307295 1\n Tm Tm7 1 0.895818 0.114591 0.651045 1\n Tm Tm8 1 0.895818 0.614591 0.401045 1\n Tm Tm9 1 0.520818 0.177091 0.682295 1\n Tm Tm10 1 0.520818 0.677091 0.432295 1\n Tm Tm11 1 0.145818 0.239591 0.713545 1\n Tm Tm12 1 0.145818 0.739591 0.463545 1\n Tm Tm13 1 0.770818 0.802091 0.494795 1\n Tm Tm14 1 0.770818 0.302091 0.744795 1\n Tm Tm15 1 0.395818 0.864591 0.526045 1\n Tm Tm16 1 0.395818 0.364591 0.276045 1\n Tm Tm17 1 0.729182 0.447909 0.567705 1\n Tm Tm18 1 0.729182 0.947909 0.317705 1\n Tm Tm19 1 0.354182 0.510409 0.598955 1\n Tm Tm20 1 0.354182 0.010409 0.348955 1\n Tm Tm21 1 0.104182 0.385409 0.536455 1\n Tm Tm22 1 0.104182 0.885409 0.286455 1\n Tm Tm23 1 0.979182 0.572909 0.630205 1\n Tm Tm24 1 0.979182 0.072909 0.380205 1\n Tm Tm25 1 0.604182 0.635409 0.661455 1\n Tm Tm26 1 0.604182 0.135409 0.411455 1\n Tm Tm27 1 0.229182 0.697909 0.692705 1\n Tm Tm28 1 0.229182 0.197909 0.442705 1\n Tm Tm29 1 0.854182 0.260409 0.473955 1\n Tm Tm30 1 0.854182 0.760409 0.723955 1\n Tm Tm31 1 0.479182 0.322909 0.505205 1\n Tm Tm32 1 0.479182 0.822909 0.255205 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.42931857\n_cell_length_b 6.57392696\n_cell_length_c 34.47839699\n_cell_angle_alpha 86.14423163\n_cell_angle_beta 89.99213524\n_cell_angle_gamma 65.79138432\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm32\n_cell_volume 1943.98669111\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.648065 0.989349 0.588642 1\n Tm Tm2 1 0.642793 0.496058 0.342269 1\n Tm Tm3 1 0.271028 0.051937 0.620302 1\n Tm Tm4 1 0.266136 0.553667 0.369083 1\n Tm Tm5 1 0.022491 0.926765 0.557392 1\n Tm Tm6 1 0.013131 0.435631 0.307837 1\n Tm Tm7 1 0.896957 0.113678 0.651840 1\n Tm Tm8 1 0.893046 0.617789 0.400587 1\n Tm Tm9 1 0.523158 0.161222 0.680614 1\n Tm Tm10 1 0.519110 0.678339 0.433112 1\n Tm Tm11 1 0.130904 0.246552 0.712057 1\n Tm Tm12 1 0.145046 0.739556 0.463841 1\n Tm Tm13 1 0.771192 0.802534 0.494565 1\n Tm Tm14 1 0.745326 0.328716 0.737879 1\n Tm Tm15 1 0.395534 0.864310 0.525910 1\n Tm Tm16 1 0.391263 0.363850 0.281062 1\n Tm Tm17 1 0.730890 0.446661 0.566888 1\n Tm Tm18 1 0.726842 0.963778 0.319386 1\n Tm Tm19 1 0.356954 0.507211 0.599413 1\n Tm Tm20 1 0.353043 0.011322 0.348160 1\n Tm Tm21 1 0.104954 0.385444 0.536159 1\n Tm Tm22 1 0.119096 0.878448 0.287943 1\n Tm Tm23 1 0.983864 0.571333 0.630917 1\n Tm Tm24 1 0.978972 0.073063 0.379698 1\n Tm Tm25 1 0.607207 0.628942 0.657731 1\n Tm Tm26 1 0.601935 0.135651 0.411358 1\n Tm Tm27 1 0.236869 0.689369 0.692163 1\n Tm Tm28 1 0.227509 0.198235 0.442608 1\n Tm Tm29 1 0.854466 0.260690 0.474090 1\n Tm Tm30 1 0.858737 0.761150 0.718938 1\n Tm Tm31 1 0.478808 0.322466 0.505435 1\n Tm Tm32 1 0.504674 0.796284 0.262121 1\n", "surface_energy": 1.1549141396359306, "surface_energy_EV_PER_ANG2": 0.07208407415696624, "tasks": { "OUC": 1898, "slab": 2478 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.17438700\n_cell_length_b 6.57320651\n_cell_length_c 21.37812000\n_cell_angle_alpha 105.72533920\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 61.98756566\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm12\n_cell_volume 729.00597455\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.791699 0.750000 0.145833 1\n Tm Tm2 1 0.291699 0.750000 0.062500 1\n Tm Tm3 1 0.708301 0.250000 0.104167 1\n Tm Tm4 1 0.208301 0.250000 0.020833 1\n Tm Tm5 1 0.791699 0.750000 0.312500 1\n Tm Tm6 1 0.291699 0.750000 0.229167 1\n Tm Tm7 1 0.708301 0.250000 0.270833 1\n Tm Tm8 1 0.208301 0.250000 0.187500 1\n Tm Tm9 1 0.791699 0.750000 0.479167 1\n Tm Tm10 1 0.291699 0.750000 0.395833 1\n Tm Tm11 1 0.708301 0.250000 0.437500 1\n Tm Tm12 1 0.208301 0.250000 0.354167 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.17438700\n_cell_length_b 6.57320651\n_cell_length_c 21.37812000\n_cell_angle_alpha 105.72533920\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 61.98756566\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm12\n_cell_volume 729.00597455\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.788676 0.756766 0.151226 1\n Tm Tm2 1 0.317824 0.752758 0.067209 1\n Tm Tm3 1 0.709403 0.235004 0.103799 1\n Tm Tm4 1 0.165184 0.290193 0.029644 1\n Tm Tm5 1 0.797126 0.752351 0.314022 1\n Tm Tm6 1 0.295828 0.741797 0.226902 1\n Tm Tm7 1 0.704172 0.258203 0.273098 1\n Tm Tm8 1 0.202874 0.247649 0.185978 1\n Tm Tm9 1 0.834816 0.709807 0.470356 1\n Tm Tm10 1 0.290597 0.764996 0.396201 1\n Tm Tm11 1 0.682176 0.247242 0.432791 1\n Tm Tm12 1 0.211324 0.243234 0.348774 1\n", "surface_energy": 1.1833154359404379, "surface_energy_EV_PER_ANG2": 0.07385674372495114, "tasks": { "OUC": 1891, "slab": 1990 } }, { "area_fraction": 0.03357130971289003, "initial_structure": "# generated using pymatgen\ndata_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.17307941\n_cell_length_b 6.57303075\n_cell_length_c 36.07053413\n_cell_angle_alpha 85.08703493\n_cell_angle_beta 90.00000630\n_cell_angle_gamma 89.99999266\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm24\n_cell_volume 1458.21492771\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.333370 0.833333 0.354167 1\n Tm Tm2 1 0.833370 0.666667 0.395833 1\n Tm Tm3 1 0.333370 0.166667 0.270833 1\n Tm Tm4 1 0.333370 0.500000 0.437500 1\n Tm Tm5 1 0.833370 0.000000 0.312500 1\n Tm Tm6 1 0.833370 0.333333 0.479167 1\n Tm Tm7 1 0.166630 0.333333 0.354167 1\n Tm Tm8 1 0.666630 0.166667 0.395833 1\n Tm Tm9 1 0.166630 0.666667 0.270833 1\n Tm Tm10 1 0.166630 0.000000 0.437500 1\n Tm Tm11 1 0.666630 0.500000 0.312500 1\n Tm Tm12 1 0.666630 0.833333 0.479167 1\n Tm Tm13 1 0.333370 0.833333 0.604167 1\n Tm Tm14 1 0.833370 0.666667 0.645833 1\n Tm Tm15 1 0.333370 0.166667 0.520833 1\n Tm Tm16 1 0.333370 0.500000 0.687500 1\n Tm Tm17 1 0.833370 0.000000 0.562500 1\n Tm Tm18 1 0.833370 0.333333 0.729167 1\n Tm Tm19 1 0.166630 0.333333 0.604167 1\n Tm Tm20 1 0.666630 0.166667 0.645833 1\n Tm Tm21 1 0.166630 0.666667 0.520833 1\n Tm Tm22 1 0.166630 0.000000 0.687500 1\n Tm Tm23 1 0.666630 0.500000 0.562500 1\n Tm Tm24 1 0.666630 0.833333 0.729167 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.17307941\n_cell_length_b 6.57303075\n_cell_length_c 36.07053413\n_cell_angle_alpha 85.08703493\n_cell_angle_beta 90.00000630\n_cell_angle_gamma 89.99999266\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm24\n_cell_volume 1458.21492771\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.332090 0.835421 0.354100 1\n Tm Tm2 1 0.833674 0.669875 0.395643 1\n Tm Tm3 1 0.341263 0.150203 0.275944 1\n Tm Tm4 1 0.334039 0.498638 0.437550 1\n Tm Tm5 1 0.842884 0.006184 0.313653 1\n Tm Tm6 1 0.833274 0.333423 0.479041 1\n Tm Tm7 1 0.167910 0.335421 0.354100 1\n Tm Tm8 1 0.666326 0.169875 0.395643 1\n Tm Tm9 1 0.158737 0.650203 0.275944 1\n Tm Tm10 1 0.165961 0.998638 0.437550 1\n Tm Tm11 1 0.657116 0.506184 0.313653 1\n Tm Tm12 1 0.666726 0.833423 0.479041 1\n Tm Tm13 1 0.333674 0.830125 0.604357 1\n Tm Tm14 1 0.832090 0.664579 0.645900 1\n Tm Tm15 1 0.333274 0.166577 0.520959 1\n Tm Tm16 1 0.342884 0.493816 0.686347 1\n Tm Tm17 1 0.834039 0.001362 0.562450 1\n Tm Tm18 1 0.841263 0.349797 0.724056 1\n Tm Tm19 1 0.166326 0.330125 0.604357 1\n Tm Tm20 1 0.667910 0.164579 0.645900 1\n Tm Tm21 1 0.166726 0.666577 0.520959 1\n Tm Tm22 1 0.157116 0.993816 0.686347 1\n Tm Tm23 1 0.665961 0.501362 0.562450 1\n Tm Tm24 1 0.658737 0.849797 0.724056 1\n", "surface_energy": 1.1447478845917793, "surface_energy_EV_PER_ANG2": 0.07144954639654567, "tasks": { "OUC": 1902, "slab": 2206 } } ], "weighted_surface_energy": 1.064373306964578, "weighted_surface_energy_EV_PER_ANG2": 0.06643295960868247 }, { "e_above_hull": 0, "material_id": "mp-867200", "polymorph": 0, "pretty_formula": "Pm", "shape_factor": 5.423247980757589, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.026917504864315253, "surfaces": [ { "area_fraction": 0.049436672473495626, "initial_structure": "# generated using pymatgen\ndata_Pm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.82158300\n_cell_length_b 6.36576400\n_cell_length_c 29.42080300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pm\n_chemical_formula_sum Pm40\n_cell_volume 2214.01567668\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm1 1 0.000000 0.500000 0.218750 1\n Pm Pm2 1 0.000000 0.000000 0.281250 1\n Pm Pm3 1 0.250000 0.666662 0.281250 1\n Pm Pm4 1 0.250000 0.166662 0.218750 1\n Pm Pm5 1 0.500000 0.500000 0.218750 1\n Pm Pm6 1 0.500000 0.000000 0.281250 1\n Pm Pm7 1 0.750000 0.333338 0.281250 1\n Pm Pm8 1 0.750000 0.833338 0.218750 1\n Pm Pm9 1 0.000000 0.500000 0.343750 1\n Pm Pm10 1 0.000000 0.000000 0.406250 1\n Pm Pm11 1 0.250000 0.666662 0.406250 1\n Pm Pm12 1 0.250000 0.166662 0.343750 1\n Pm Pm13 1 0.500000 0.500000 0.343750 1\n Pm Pm14 1 0.500000 0.000000 0.406250 1\n Pm Pm15 1 0.750000 0.333338 0.406250 1\n Pm Pm16 1 0.750000 0.833338 0.343750 1\n Pm Pm17 1 0.000000 0.500000 0.468750 1\n Pm Pm18 1 0.000000 0.000000 0.531250 1\n Pm Pm19 1 0.250000 0.666662 0.531250 1\n Pm Pm20 1 0.250000 0.166662 0.468750 1\n Pm Pm21 1 0.500000 0.500000 0.468750 1\n Pm Pm22 1 0.500000 0.000000 0.531250 1\n Pm Pm23 1 0.750000 0.333338 0.531250 1\n Pm Pm24 1 0.750000 0.833338 0.468750 1\n Pm Pm25 1 0.000000 0.500000 0.593750 1\n Pm Pm26 1 0.000000 0.000000 0.656250 1\n Pm Pm27 1 0.250000 0.666662 0.656250 1\n Pm Pm28 1 0.250000 0.166662 0.593750 1\n Pm Pm29 1 0.500000 0.500000 0.593750 1\n Pm Pm30 1 0.500000 0.000000 0.656250 1\n Pm Pm31 1 0.750000 0.333338 0.656250 1\n Pm Pm32 1 0.750000 0.833338 0.593750 1\n Pm Pm33 1 0.000000 0.500000 0.718750 1\n Pm Pm34 1 0.000000 0.000000 0.781250 1\n Pm Pm35 1 0.250000 0.666662 0.781250 1\n Pm Pm36 1 0.250000 0.166662 0.718750 1\n Pm Pm37 1 0.500000 0.500000 0.718750 1\n Pm Pm38 1 0.500000 0.000000 0.781250 1\n Pm Pm39 1 0.750000 0.333338 0.781250 1\n Pm Pm40 1 0.750000 0.833338 0.718750 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Pm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.82158300\n_cell_length_b 6.36576400\n_cell_length_c 29.42080300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pm\n_chemical_formula_sum Pm40\n_cell_volume 2214.01567668\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm1 1 0.000000 0.500000 0.221807 1\n Pm Pm2 1 0.000000 0.000000 0.284192 1\n Pm Pm3 1 0.250000 0.651094 0.282644 1\n Pm Pm4 1 0.250000 0.131493 0.219540 1\n Pm Pm5 1 0.500000 0.500000 0.221807 1\n Pm Pm6 1 0.500000 0.000000 0.284192 1\n Pm Pm7 1 0.750000 0.348906 0.282644 1\n Pm Pm8 1 0.750000 0.868507 0.219540 1\n Pm Pm9 1 0.000000 0.500000 0.342457 1\n Pm Pm10 1 0.000000 0.000000 0.407076 1\n Pm Pm11 1 0.250000 0.657833 0.406172 1\n Pm Pm12 1 0.250000 0.156602 0.342123 1\n Pm Pm13 1 0.500000 0.500000 0.342457 1\n Pm Pm14 1 0.500000 0.000000 0.407076 1\n Pm Pm15 1 0.750000 0.342167 0.406172 1\n Pm Pm16 1 0.750000 0.843398 0.342123 1\n Pm Pm17 1 0.000000 0.500000 0.468480 1\n Pm Pm18 1 0.000000 0.000000 0.531520 1\n Pm Pm19 1 0.250000 0.662880 0.530743 1\n Pm Pm20 1 0.250000 0.162880 0.469257 1\n Pm Pm21 1 0.500000 0.500000 0.468480 1\n Pm Pm22 1 0.500000 0.000000 0.531520 1\n Pm Pm23 1 0.750000 0.337120 0.530743 1\n Pm Pm24 1 0.750000 0.837120 0.469257 1\n Pm Pm25 1 0.000000 0.500000 0.592924 1\n Pm Pm26 1 0.000000 0.000000 0.657543 1\n Pm Pm27 1 0.250000 0.656602 0.657877 1\n Pm Pm28 1 0.250000 0.157833 0.593828 1\n Pm Pm29 1 0.500000 0.500000 0.592924 1\n Pm Pm30 1 0.500000 0.000000 0.657543 1\n Pm Pm31 1 0.750000 0.343398 0.657877 1\n Pm Pm32 1 0.750000 0.842167 0.593828 1\n Pm Pm33 1 0.000000 0.500000 0.715808 1\n Pm Pm34 1 0.000000 0.000000 0.778193 1\n Pm Pm35 1 0.250000 0.631493 0.780460 1\n Pm Pm36 1 0.250000 0.151094 0.717356 1\n Pm Pm37 1 0.500000 0.500000 0.715808 1\n Pm Pm38 1 0.500000 0.000000 0.778193 1\n Pm Pm39 1 0.750000 0.368507 0.780460 1\n Pm Pm40 1 0.750000 0.848906 0.717356 1\n", "surface_energy": 0.9178981038063191, "surface_energy_EV_PER_ANG2": 0.05729069608946964, "tasks": { "OUC": 1814, "slab": 2270 } }, { "area_fraction": 0.036621253827423816, "initial_structure": "# generated using pymatgen\ndata_Pm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.82574000\n_cell_length_b 9.72372063\n_cell_length_c 22.05132600\n_cell_angle_alpha 79.10660218\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pm\n_chemical_formula_sum Pm36\n_cell_volume 2489.99440096\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm1 1 0.000000 0.666667 0.333333 1\n Pm Pm2 1 0.000000 0.333333 0.277778 1\n Pm Pm3 1 0.000000 0.000000 0.388889 1\n Pm Pm4 1 0.250000 0.777778 0.407407 1\n Pm Pm5 1 0.250000 0.444444 0.351852 1\n Pm Pm6 1 0.250000 0.111111 0.296296 1\n Pm Pm7 1 0.500000 0.666667 0.333333 1\n Pm Pm8 1 0.500000 0.333333 0.277778 1\n Pm Pm9 1 0.500000 0.000000 0.388889 1\n Pm Pm10 1 0.750000 0.555556 0.259259 1\n Pm Pm11 1 0.750000 0.222222 0.370370 1\n Pm Pm12 1 0.750000 0.888889 0.314815 1\n Pm Pm13 1 0.000000 0.666667 0.500000 1\n Pm Pm14 1 0.000000 0.333333 0.444444 1\n Pm Pm15 1 0.000000 0.000000 0.555556 1\n Pm Pm16 1 0.250000 0.777778 0.574074 1\n Pm Pm17 1 0.250000 0.444444 0.518519 1\n Pm Pm18 1 0.250000 0.111111 0.462963 1\n Pm Pm19 1 0.500000 0.666667 0.500000 1\n Pm Pm20 1 0.500000 0.333333 0.444444 1\n Pm Pm21 1 0.500000 0.000000 0.555556 1\n Pm Pm22 1 0.750000 0.555556 0.425926 1\n Pm Pm23 1 0.750000 0.222222 0.537037 1\n Pm Pm24 1 0.750000 0.888889 0.481482 1\n Pm Pm25 1 0.000000 0.666667 0.666667 1\n Pm Pm26 1 0.000000 0.333333 0.611111 1\n Pm Pm27 1 0.000000 0.000000 0.722222 1\n Pm Pm28 1 0.250000 0.777778 0.740741 1\n Pm Pm29 1 0.250000 0.444444 0.685185 1\n Pm Pm30 1 0.250000 0.111111 0.629630 1\n Pm Pm31 1 0.500000 0.666667 0.666667 1\n Pm Pm32 1 0.500000 0.333333 0.611111 1\n Pm Pm33 1 0.500000 0.000000 0.722222 1\n Pm Pm34 1 0.750000 0.555556 0.592593 1\n Pm Pm35 1 0.750000 0.222222 0.703704 1\n Pm Pm36 1 0.750000 0.888889 0.648148 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Pm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.82574000\n_cell_length_b 9.72372063\n_cell_length_c 22.05132600\n_cell_angle_alpha 79.10660218\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pm\n_chemical_formula_sum Pm36\n_cell_volume 2489.99440096\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm1 1 0.005157 0.671105 0.331024 1\n Pm Pm2 1 0.993767 0.316407 0.284912 1\n Pm Pm3 1 0.999541 0.998495 0.395374 1\n Pm Pm4 1 0.250000 0.769886 0.413003 1\n Pm Pm5 1 0.250000 0.429201 0.351263 1\n Pm Pm6 1 0.250000 0.078690 0.302231 1\n Pm Pm7 1 0.494843 0.671105 0.331024 1\n Pm Pm8 1 0.506233 0.316407 0.284912 1\n Pm Pm9 1 0.500459 0.998495 0.395374 1\n Pm Pm10 1 0.750000 0.551573 0.269794 1\n Pm Pm11 1 0.750000 0.220701 0.374903 1\n Pm Pm12 1 0.750000 0.899624 0.312982 1\n Pm Pm13 1 0.000000 0.666667 0.500000 1\n Pm Pm14 1 0.999790 0.340223 0.440369 1\n Pm Pm15 1 0.000210 0.993110 0.559631 1\n Pm Pm16 1 0.250000 0.762141 0.577876 1\n Pm Pm17 1 0.250000 0.438768 0.516617 1\n Pm Pm18 1 0.250000 0.103078 0.461856 1\n Pm Pm19 1 0.500000 0.666667 0.500000 1\n Pm Pm20 1 0.500210 0.340223 0.440369 1\n Pm Pm21 1 0.499790 0.993110 0.559631 1\n Pm Pm22 1 0.750000 0.571193 0.422124 1\n Pm Pm23 1 0.750000 0.230255 0.538144 1\n Pm Pm24 1 0.750000 0.894565 0.483384 1\n Pm Pm25 1 0.994843 0.662229 0.668976 1\n Pm Pm26 1 0.000459 0.334838 0.604626 1\n Pm Pm27 1 0.006233 0.016926 0.715088 1\n Pm Pm28 1 0.250000 0.781761 0.730206 1\n Pm Pm29 1 0.250000 0.433709 0.687018 1\n Pm Pm30 1 0.250000 0.112632 0.625097 1\n Pm Pm31 1 0.505157 0.662229 0.668976 1\n Pm Pm32 1 0.499541 0.334838 0.604626 1\n Pm Pm33 1 0.493767 0.016926 0.715088 1\n Pm Pm34 1 0.750000 0.563448 0.586997 1\n Pm Pm35 1 0.750000 0.254643 0.697769 1\n Pm Pm36 1 0.750000 0.904132 0.648737 1\n", "surface_energy": 0.9211265941106802, "surface_energy_EV_PER_ANG2": 0.05749220261409144, "tasks": { "OUC": 1817, "slab": 2455 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.67522147\n_cell_length_b 23.93532450\n_cell_length_c 25.46268024\n_cell_angle_alpha 97.64162600\n_cell_angle_beta 89.99999489\n_cell_angle_gamma 85.59684200\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pm\n_chemical_formula_sum Pm32\n_cell_volume 2213.32888933\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm1 1 0.000000 0.000000 0.247396 1\n Pm Pm2 1 0.750000 0.500000 0.059896 1\n Pm Pm3 1 0.500000 0.000000 0.122396 1\n Pm Pm4 1 0.250000 0.500000 0.184896 1\n Pm Pm5 1 0.812500 0.375000 0.127604 1\n Pm Pm6 1 0.562500 0.875000 0.190104 1\n Pm Pm7 1 0.312500 0.375000 0.002604 1\n Pm Pm8 1 0.062500 0.875000 0.065104 1\n Pm Pm9 1 0.875000 0.250000 0.028646 1\n Pm Pm10 1 0.625000 0.750000 0.091146 1\n Pm Pm11 1 0.375000 0.250000 0.153646 1\n Pm Pm12 1 0.125000 0.750000 0.216146 1\n Pm Pm13 1 0.437500 0.125000 0.054688 1\n Pm Pm14 1 0.187500 0.625000 0.117188 1\n Pm Pm15 1 0.937500 0.125000 0.179688 1\n Pm Pm16 1 0.687500 0.625000 0.242188 1\n Pm Pm17 1 0.000000 0.000000 0.497396 1\n Pm Pm18 1 0.750000 0.500000 0.309896 1\n Pm Pm19 1 0.500000 0.000000 0.372396 1\n Pm Pm20 1 0.250000 0.500000 0.434896 1\n Pm Pm21 1 0.812500 0.375000 0.377604 1\n Pm Pm22 1 0.562500 0.875000 0.440104 1\n Pm Pm23 1 0.312500 0.375000 0.252604 1\n Pm Pm24 1 0.062500 0.875000 0.315104 1\n Pm Pm25 1 0.875000 0.250000 0.278646 1\n Pm Pm26 1 0.625000 0.750000 0.341146 1\n Pm Pm27 1 0.375000 0.250000 0.403646 1\n Pm Pm28 1 0.125000 0.750000 0.466146 1\n Pm Pm29 1 0.437500 0.125000 0.304688 1\n Pm Pm30 1 0.187500 0.625000 0.367188 1\n Pm Pm31 1 0.937500 0.125000 0.429688 1\n Pm Pm32 1 0.687500 0.625000 0.492188 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Pm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.67522147\n_cell_length_b 23.93532450\n_cell_length_c 25.46268024\n_cell_angle_alpha 97.64162600\n_cell_angle_beta 89.99999489\n_cell_angle_gamma 85.59684200\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pm\n_chemical_formula_sum Pm32\n_cell_volume 2213.32888933\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm1 1 0.000079 0.999842 0.247408 1\n Pm Pm2 1 0.749496 0.501007 0.060755 1\n Pm Pm3 1 0.499495 0.001011 0.127304 1\n Pm Pm4 1 0.249681 0.500638 0.182281 1\n Pm Pm5 1 0.812698 0.374604 0.126912 1\n Pm Pm6 1 0.562181 0.875639 0.188167 1\n Pm Pm7 1 0.312101 0.375798 0.009822 1\n Pm Pm8 1 0.061990 0.876020 0.069328 1\n Pm Pm9 1 0.875244 0.249512 0.032433 1\n Pm Pm10 1 0.624585 0.750830 0.092491 1\n Pm Pm11 1 0.375701 0.248597 0.151393 1\n Pm Pm12 1 0.124832 0.750335 0.213578 1\n Pm Pm13 1 0.437678 0.124643 0.058627 1\n Pm Pm14 1 0.187279 0.625441 0.124128 1\n Pm Pm15 1 0.937463 0.125073 0.180090 1\n Pm Pm16 1 0.687413 0.625175 0.243100 1\n Pm Pm17 1 0.003112 0.993777 0.488370 1\n Pm Pm18 1 0.750175 0.499650 0.312250 1\n Pm Pm19 1 0.499156 0.001687 0.372705 1\n Pm Pm20 1 0.250050 0.499901 0.433379 1\n Pm Pm21 1 0.812357 0.375285 0.370942 1\n Pm Pm22 1 0.562629 0.874742 0.433298 1\n Pm Pm23 1 0.312314 0.375372 0.251717 1\n Pm Pm24 1 0.062674 0.874651 0.314796 1\n Pm Pm25 1 0.874601 0.250797 0.280769 1\n Pm Pm26 1 0.625087 0.749826 0.343539 1\n Pm Pm27 1 0.374110 0.251779 0.400914 1\n Pm Pm28 1 0.125613 0.748774 0.464698 1\n Pm Pm29 1 0.436892 0.126217 0.307492 1\n Pm Pm30 1 0.187474 0.625053 0.368405 1\n Pm Pm31 1 0.938089 0.123821 0.429061 1\n Pm Pm32 1 0.687749 0.624502 0.486520 1\n", "surface_energy": 0.8954517012765394, "surface_energy_EV_PER_ANG2": 0.05588970177397549, "tasks": { "OUC": 1821, "slab": 2316 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.36347251\n_cell_length_b 12.39460359\n_cell_length_c 22.05265673\n_cell_angle_alpha 107.24965136\n_cell_angle_beta 90.00000758\n_cell_angle_gamma 89.99999719\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pm\n_chemical_formula_sum Pm24\n_cell_volume 1661.11994684\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm1 1 0.000000 0.000000 0.145833 1\n Pm Pm2 1 0.500000 0.000000 0.062500 1\n Pm Pm3 1 0.166676 0.250000 0.104167 1\n Pm Pm4 1 0.666676 0.250000 0.020833 1\n Pm Pm5 1 0.000000 0.500000 0.062500 1\n Pm Pm6 1 0.500000 0.500000 0.145833 1\n Pm Pm7 1 0.333324 0.750000 0.104167 1\n Pm Pm8 1 0.833324 0.750000 0.020833 1\n Pm Pm9 1 0.000000 0.000000 0.312500 1\n Pm Pm10 1 0.500000 0.000000 0.229167 1\n Pm Pm11 1 0.166676 0.250000 0.270833 1\n Pm Pm12 1 0.666676 0.250000 0.187500 1\n Pm Pm13 1 0.000000 0.500000 0.229167 1\n Pm Pm14 1 0.500000 0.500000 0.312500 1\n Pm Pm15 1 0.333324 0.750000 0.270833 1\n Pm Pm16 1 0.833324 0.750000 0.187500 1\n Pm Pm17 1 0.000000 0.000000 0.479167 1\n Pm Pm18 1 0.500000 0.000000 0.395833 1\n Pm Pm19 1 0.166676 0.250000 0.437500 1\n Pm Pm20 1 0.666676 0.250000 0.354167 1\n Pm Pm21 1 0.000000 0.500000 0.395833 1\n Pm Pm22 1 0.500000 0.500000 0.479167 1\n Pm Pm23 1 0.333324 0.750000 0.437500 1\n Pm Pm24 1 0.833324 0.750000 0.354167 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Pm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.36347251\n_cell_length_b 12.39460359\n_cell_length_c 22.05265673\n_cell_angle_alpha 107.24965136\n_cell_angle_beta 90.00000758\n_cell_angle_gamma 89.99999719\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pm\n_chemical_formula_sum Pm24\n_cell_volume 1661.11994684\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm1 1 0.987503 0.002603 0.149582 1\n Pm Pm2 1 0.477694 0.998059 0.065523 1\n Pm Pm3 1 0.165280 0.252276 0.106131 1\n Pm Pm4 1 0.656445 0.259589 0.028785 1\n Pm Pm5 1 0.022306 0.498059 0.065523 1\n Pm Pm6 1 0.512497 0.502603 0.149582 1\n Pm Pm7 1 0.334720 0.752276 0.106131 1\n Pm Pm8 1 0.843555 0.759589 0.028785 1\n Pm Pm9 1 0.993398 0.001771 0.313479 1\n Pm Pm10 1 0.489881 0.998813 0.227463 1\n Pm Pm11 1 0.158836 0.252370 0.273311 1\n Pm Pm12 1 0.650927 0.250446 0.186507 1\n Pm Pm13 1 0.010119 0.498813 0.227463 1\n Pm Pm14 1 0.506602 0.501771 0.313479 1\n Pm Pm15 1 0.341164 0.752370 0.273311 1\n Pm Pm16 1 0.849073 0.750446 0.186507 1\n Pm Pm17 1 0.982711 0.981440 0.468069 1\n Pm Pm18 1 0.487268 0.003745 0.392798 1\n Pm Pm19 1 0.131873 0.251169 0.437717 1\n Pm Pm20 1 0.659791 0.247718 0.350637 1\n Pm Pm21 1 0.012732 0.503745 0.392798 1\n Pm Pm22 1 0.517289 0.481440 0.468069 1\n Pm Pm23 1 0.368127 0.751169 0.437717 1\n Pm Pm24 1 0.840209 0.747718 0.350637 1\n", "surface_energy": 0.9956211460247719, "surface_energy_EV_PER_ANG2": 0.06214178704653949, "tasks": { "OUC": 1824, "slab": 2122 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.36579000\n_cell_length_b 23.93633251\n_cell_length_c 22.05179400\n_cell_angle_alpha 94.40306776\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 82.35855354\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pm\n_chemical_formula_sum Pm43\n_cell_volume 3320.26757063\n_cell_formula_units_Z 43\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm1 1 0.000000 0.000000 0.411458 1\n Pm Pm2 1 0.500000 0.000000 0.328125 1\n Pm Pm3 1 0.250000 0.500000 0.369792 1\n Pm Pm4 1 0.395833 0.875000 0.401042 1\n Pm Pm5 1 0.645833 0.375000 0.359375 1\n Pm Pm6 1 0.895833 0.875000 0.317708 1\n Pm Pm7 1 0.625000 0.750000 0.307292 1\n Pm Pm8 1 0.375000 0.250000 0.348958 1\n Pm Pm9 1 0.125000 0.750000 0.390625 1\n Pm Pm10 1 0.854167 0.625000 0.380208 1\n Pm Pm11 1 0.104167 0.125000 0.338542 1\n Pm Pm12 1 0.750000 0.500000 0.453125 1\n Pm Pm13 1 0.000000 0.000000 0.578125 1\n Pm Pm14 1 0.500000 0.000000 0.494792 1\n Pm Pm15 1 0.250000 0.500000 0.536458 1\n Pm Pm16 1 0.395833 0.875000 0.567708 1\n Pm Pm17 1 0.645833 0.375000 0.526042 1\n Pm Pm18 1 0.145833 0.375000 0.442708 1\n Pm Pm19 1 0.895833 0.875000 0.484375 1\n Pm Pm20 1 0.625000 0.750000 0.473958 1\n Pm Pm21 1 0.875000 0.250000 0.432292 1\n Pm Pm22 1 0.375000 0.250000 0.515625 1\n Pm Pm23 1 0.125000 0.750000 0.557292 1\n Pm Pm24 1 0.854167 0.625000 0.546875 1\n Pm Pm25 1 0.104167 0.125000 0.505208 1\n Pm Pm26 1 0.604167 0.125000 0.421875 1\n Pm Pm27 1 0.354167 0.625000 0.463542 1\n Pm Pm28 1 0.750000 0.500000 0.619792 1\n Pm Pm29 1 0.000000 0.000000 0.744792 1\n Pm Pm30 1 0.500000 0.000000 0.661458 1\n Pm Pm31 1 0.250000 0.500000 0.703125 1\n Pm Pm32 1 0.395833 0.875000 0.734375 1\n Pm Pm33 1 0.645833 0.375000 0.692708 1\n Pm Pm34 1 0.145833 0.375000 0.609375 1\n Pm Pm35 1 0.895833 0.875000 0.651042 1\n Pm Pm36 1 0.625000 0.750000 0.640625 1\n Pm Pm37 1 0.875000 0.250000 0.598958 1\n Pm Pm38 1 0.375000 0.250000 0.682292 1\n Pm Pm39 1 0.125000 0.750000 0.723958 1\n Pm Pm40 1 0.854167 0.625000 0.713542 1\n Pm Pm41 1 0.104167 0.125000 0.671875 1\n Pm Pm42 1 0.604167 0.125000 0.588542 1\n Pm Pm43 1 0.354167 0.625000 0.630208 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Pm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.36579000\n_cell_length_b 23.93633251\n_cell_length_c 22.05179400\n_cell_angle_alpha 94.40306776\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 82.35855354\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pm\n_chemical_formula_sum Pm43\n_cell_volume 3320.26757063\n_cell_formula_units_Z 43\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm1 1 0.996742 0.001819 0.420026 1\n Pm Pm2 1 0.497238 0.002402 0.337290 1\n Pm Pm3 1 0.256145 0.495389 0.370069 1\n Pm Pm4 1 0.402288 0.880953 0.408351 1\n Pm Pm5 1 0.687089 0.371399 0.360281 1\n Pm Pm6 1 0.939520 0.881779 0.320379 1\n Pm Pm7 1 0.614463 0.769933 0.313265 1\n Pm Pm8 1 0.380780 0.247138 0.356442 1\n Pm Pm9 1 0.118385 0.750586 0.388086 1\n Pm Pm10 1 0.816327 0.625937 0.374591 1\n Pm Pm11 1 0.062120 0.125521 0.345539 1\n Pm Pm12 1 0.751605 0.498373 0.450842 1\n Pm Pm13 1 0.996052 0.999802 0.583674 1\n Pm Pm14 1 0.496052 0.002632 0.499385 1\n Pm Pm15 1 0.253856 0.499382 0.532421 1\n Pm Pm16 1 0.405767 0.875596 0.571519 1\n Pm Pm17 1 0.669808 0.375000 0.526042 1\n Pm Pm18 1 0.171884 0.373178 0.443960 1\n Pm Pm19 1 0.906364 0.874404 0.480564 1\n Pm Pm20 1 0.620854 0.750198 0.468409 1\n Pm Pm21 1 0.879668 0.249352 0.438809 1\n Pm Pm22 1 0.378238 0.250618 0.519662 1\n Pm Pm23 1 0.123684 0.747368 0.552699 1\n Pm Pm24 1 0.833947 0.624151 0.540614 1\n Pm Pm25 1 0.083099 0.125849 0.511469 1\n Pm Pm26 1 0.581901 0.125744 0.430335 1\n Pm Pm27 1 0.334102 0.623094 0.457191 1\n Pm Pm28 1 0.754019 0.500648 0.613275 1\n Pm Pm29 1 0.009396 0.980067 0.738819 1\n Pm Pm30 1 0.493972 0.999414 0.663997 1\n Pm Pm31 1 0.252918 0.502862 0.695641 1\n Pm Pm32 1 0.446299 0.868221 0.731704 1\n Pm Pm33 1 0.683488 0.378601 0.691802 1\n Pm Pm34 1 0.170062 0.376822 0.608123 1\n Pm Pm35 1 0.908241 0.869047 0.643733 1\n Pm Pm36 1 0.623561 0.748181 0.632057 1\n Pm Pm37 1 0.874978 0.251627 0.601241 1\n Pm Pm38 1 0.376533 0.254611 0.682015 1\n Pm Pm39 1 0.124640 0.747598 0.714793 1\n Pm Pm40 1 0.812641 0.624479 0.706545 1\n Pm Pm41 1 0.067264 0.124063 0.677492 1\n Pm Pm42 1 0.582197 0.126906 0.594893 1\n Pm Pm43 1 0.332645 0.624256 0.621748 1\n", "surface_energy": 0.9418761476891853, "surface_energy_EV_PER_ANG2": 0.05878728794342025, "tasks": { "OUC": 1816, "slab": 2547 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.72247701\n_cell_length_b 12.38723731\n_cell_length_c 22.04606200\n_cell_angle_alpha 81.47090129\n_cell_angle_beta 79.10782630\n_cell_angle_gamma 73.71030935\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pm\n_chemical_formula_sum Pm31\n_cell_volume 2489.78219269\n_cell_formula_units_Z 31\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm1 1 0.000000 0.000000 0.590278 1\n Pm Pm2 1 0.666667 0.000000 0.701389 1\n Pm Pm3 1 0.333333 0.000000 0.645833 1\n Pm Pm4 1 0.861117 0.749999 0.622685 1\n Pm Pm5 1 0.527784 0.749999 0.733796 1\n Pm Pm6 1 0.194450 0.749999 0.678240 1\n Pm Pm7 1 0.833333 0.500000 0.729167 1\n Pm Pm8 1 0.500000 0.500000 0.673611 1\n Pm Pm9 1 0.166667 0.500000 0.618056 1\n Pm Pm10 1 0.805550 0.250001 0.668982 1\n Pm Pm11 1 0.472216 0.250001 0.613426 1\n Pm Pm12 1 0.138883 0.250001 0.724538 1\n Pm Pm13 1 0.000000 0.000000 0.423611 1\n Pm Pm14 1 0.666667 0.000000 0.534722 1\n Pm Pm15 1 0.333333 0.000000 0.479167 1\n Pm Pm16 1 0.861117 0.749999 0.456018 1\n Pm Pm17 1 0.527784 0.749999 0.567129 1\n Pm Pm18 1 0.194450 0.749999 0.511574 1\n Pm Pm19 1 0.833333 0.500000 0.562500 1\n Pm Pm20 1 0.500000 0.500000 0.506944 1\n Pm Pm21 1 0.166667 0.500000 0.451389 1\n Pm Pm22 1 0.805550 0.250001 0.502315 1\n Pm Pm23 1 0.472216 0.250001 0.446760 1\n Pm Pm24 1 0.138883 0.250001 0.557871 1\n Pm Pm25 1 0.666667 0.000000 0.368056 1\n Pm Pm26 1 0.527784 0.749999 0.400463 1\n Pm Pm27 1 0.194450 0.749999 0.344907 1\n Pm Pm28 1 0.833333 0.500000 0.395833 1\n Pm Pm29 1 0.500000 0.500000 0.340278 1\n Pm Pm30 1 0.805550 0.250001 0.335649 1\n Pm Pm31 1 0.138883 0.250001 0.391204 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Pm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.72247701\n_cell_length_b 12.38723731\n_cell_length_c 22.04606200\n_cell_angle_alpha 81.47090129\n_cell_angle_beta 79.10782630\n_cell_angle_gamma 73.71030935\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pm\n_chemical_formula_sum Pm31\n_cell_volume 2489.78219269\n_cell_formula_units_Z 31\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm1 1 0.999857 0.004163 0.588344 1\n Pm Pm2 1 0.662472 0.997560 0.695404 1\n Pm Pm3 1 0.334263 0.000062 0.643296 1\n Pm Pm4 1 0.855494 0.750696 0.620453 1\n Pm Pm5 1 0.524829 0.750049 0.725626 1\n Pm Pm6 1 0.183174 0.747577 0.680094 1\n Pm Pm7 1 0.845388 0.506522 0.719402 1\n Pm Pm8 1 0.498836 0.492150 0.676270 1\n Pm Pm9 1 0.168836 0.502500 0.613362 1\n Pm Pm10 1 0.825412 0.249754 0.670406 1\n Pm Pm11 1 0.488596 0.248800 0.609021 1\n Pm Pm12 1 0.175689 0.262025 0.719742 1\n Pm Pm13 1 0.999070 0.999938 0.426148 1\n Pm Pm14 1 0.666667 0.000000 0.534722 1\n Pm Pm15 1 0.333476 0.995837 0.481101 1\n Pm Pm16 1 0.844737 0.751200 0.460423 1\n Pm Pm17 1 0.513461 0.746289 0.569659 1\n Pm Pm18 1 0.181257 0.750701 0.509739 1\n Pm Pm19 1 0.828922 0.497552 0.564678 1\n Pm Pm20 1 0.504411 0.502448 0.504765 1\n Pm Pm21 1 0.164498 0.497500 0.456083 1\n Pm Pm22 1 0.819873 0.253711 0.499785 1\n Pm Pm23 1 0.477839 0.249304 0.448992 1\n Pm Pm24 1 0.152076 0.249299 0.559706 1\n Pm Pm25 1 0.670862 0.002440 0.374041 1\n Pm Pm26 1 0.507922 0.750246 0.399039 1\n Pm Pm27 1 0.157644 0.737975 0.349703 1\n Pm Pm28 1 0.834497 0.507850 0.393174 1\n Pm Pm29 1 0.487945 0.493478 0.350043 1\n Pm Pm30 1 0.808505 0.249951 0.343819 1\n Pm Pm31 1 0.150159 0.252423 0.389350 1\n", "surface_energy": 0.9451269594384658, "surface_energy_EV_PER_ANG2": 0.058990187663116596, "tasks": { "OUC": 2070, "slab": 2462 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.67284159\n_cell_length_b 12.38637053\n_cell_length_c 29.38273007\n_cell_angle_alpha 72.75112485\n_cell_angle_beta 59.99999463\n_cell_angle_gamma 81.47381562\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pm\n_chemical_formula_sum Pm16\n_cell_volume 1105.56455618\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm1 1 0.000000 0.000000 0.098958 1\n Pm Pm2 1 0.666666 0.250000 0.026042 1\n Pm Pm3 1 0.000000 0.500000 0.036458 1\n Pm Pm4 1 0.333334 0.750000 0.046875 1\n Pm Pm5 1 0.000000 0.000000 0.223958 1\n Pm Pm6 1 0.666666 0.250000 0.151042 1\n Pm Pm7 1 0.000000 0.500000 0.161458 1\n Pm Pm8 1 0.333334 0.750000 0.171875 1\n Pm Pm9 1 0.000000 0.000000 0.348958 1\n Pm Pm10 1 0.666666 0.250000 0.276042 1\n Pm Pm11 1 0.000000 0.500000 0.286458 1\n Pm Pm12 1 0.333334 0.750000 0.296875 1\n Pm Pm13 1 0.000000 0.000000 0.473958 1\n Pm Pm14 1 0.666666 0.250000 0.401042 1\n Pm Pm15 1 0.000000 0.500000 0.411458 1\n Pm Pm16 1 0.333334 0.750000 0.421875 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Pm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.67284159\n_cell_length_b 12.38637053\n_cell_length_c 29.38273007\n_cell_angle_alpha 72.75112485\n_cell_angle_beta 59.99999463\n_cell_angle_gamma 81.47381562\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pm\n_chemical_formula_sum Pm16\n_cell_volume 1105.56455618\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm1 1 0.980263 0.997361 0.104222 1\n Pm Pm2 1 0.648028 0.247357 0.031032 1\n Pm Pm3 1 0.986156 0.499219 0.040017 1\n Pm Pm4 1 0.319155 0.747986 0.050672 1\n Pm Pm5 1 0.998571 0.001025 0.224187 1\n Pm Pm6 1 0.673898 0.249646 0.149278 1\n Pm Pm7 1 0.007687 0.500768 0.159440 1\n Pm Pm8 1 0.333715 0.749068 0.171896 1\n Pm Pm9 1 0.998687 0.996641 0.349706 1\n Pm Pm10 1 0.668303 0.250449 0.275577 1\n Pm Pm11 1 0.989528 0.499985 0.289078 1\n Pm Pm12 1 0.325990 0.748016 0.298959 1\n Pm Pm13 1 0.031406 0.011344 0.464689 1\n Pm Pm14 1 0.693844 0.250097 0.394235 1\n Pm Pm15 1 0.007684 0.498906 0.409674 1\n Pm Pm16 1 0.337086 0.752131 0.420671 1\n", "surface_energy": 0.8969143229329637, "surface_energy_EV_PER_ANG2": 0.05598099144160265, "tasks": { "OUC": 1819, "slab": 1951 } }, { "area_fraction": 0.06500717275735875, "initial_structure": "# generated using pymatgen\ndata_Pm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.67445493\n_cell_length_b 11.81902600\n_cell_length_c 29.39564150\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99998526\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pm\n_chemical_formula_sum Pm16\n_cell_volume 1105.5751046\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm1 1 0.000000 0.000000 0.312500 1\n Pm Pm2 1 0.333333 0.750000 0.270833 1\n Pm Pm3 1 0.000000 0.500000 0.312500 1\n Pm Pm4 1 0.666667 0.250000 0.354167 1\n Pm Pm5 1 0.000000 0.000000 0.437500 1\n Pm Pm6 1 0.333333 0.750000 0.395833 1\n Pm Pm7 1 0.000000 0.500000 0.437500 1\n Pm Pm8 1 0.666667 0.250000 0.479167 1\n Pm Pm9 1 0.000000 0.000000 0.562500 1\n Pm Pm10 1 0.333333 0.750000 0.520833 1\n Pm Pm11 1 0.000000 0.500000 0.562500 1\n Pm Pm12 1 0.666667 0.250000 0.604167 1\n Pm Pm13 1 0.000000 0.000000 0.687500 1\n Pm Pm14 1 0.333333 0.750000 0.645833 1\n Pm Pm15 1 0.000000 0.500000 0.687500 1\n Pm Pm16 1 0.666667 0.250000 0.729167 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Pm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.67445493\n_cell_length_b 11.81902600\n_cell_length_c 29.39564150\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99998526\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pm\n_chemical_formula_sum Pm16\n_cell_volume 1105.5751046\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm1 1 0.005746 0.999725 0.313936 1\n Pm Pm2 1 0.354324 0.750000 0.276081 1\n Pm Pm3 1 0.005746 0.500275 0.313936 1\n Pm Pm4 1 0.692621 0.250000 0.360655 1\n Pm Pm5 1 0.989627 0.001396 0.434907 1\n Pm Pm6 1 0.327565 0.750000 0.394391 1\n Pm Pm7 1 0.989627 0.498604 0.434907 1\n Pm Pm8 1 0.671041 0.250000 0.480261 1\n Pm Pm9 1 0.010373 0.998604 0.565093 1\n Pm Pm10 1 0.328959 0.750000 0.519739 1\n Pm Pm11 1 0.010373 0.501396 0.565093 1\n Pm Pm12 1 0.672435 0.250000 0.605609 1\n Pm Pm13 1 0.994254 0.000275 0.686064 1\n Pm Pm14 1 0.307379 0.750000 0.639345 1\n Pm Pm15 1 0.994254 0.499725 0.686064 1\n Pm Pm16 1 0.645676 0.250000 0.723919 1\n", "surface_energy": 0.8850977716344655, "surface_energy_EV_PER_ANG2": 0.0552434602859541, "tasks": { "OUC": 1820, "slab": 2117 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.71875852\n_cell_length_b 12.39312197\n_cell_length_c 22.03578400\n_cell_angle_alpha 98.52101702\n_cell_angle_beta 79.10874694\n_cell_angle_gamma 77.03954000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pm\n_chemical_formula_sum Pm36\n_cell_volume 2489.05452313\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm1 1 0.000000 0.000000 0.388889 1\n Pm Pm2 1 0.333333 0.000000 0.277778 1\n Pm Pm3 1 0.666667 0.000000 0.333333 1\n Pm Pm4 1 0.638878 0.749999 0.398149 1\n Pm Pm5 1 0.972211 0.749999 0.287038 1\n Pm Pm6 1 0.305545 0.749999 0.342593 1\n Pm Pm7 1 0.833333 0.500000 0.277778 1\n Pm Pm8 1 0.166667 0.500000 0.333333 1\n Pm Pm9 1 0.500000 0.500000 0.388889 1\n Pm Pm10 1 0.027789 0.250001 0.324073 1\n Pm Pm11 1 0.361122 0.250001 0.379629 1\n Pm Pm12 1 0.694455 0.250001 0.268518 1\n Pm Pm13 1 0.000000 0.000000 0.555556 1\n Pm Pm14 1 0.333333 0.000000 0.444444 1\n Pm Pm15 1 0.666667 0.000000 0.500000 1\n Pm Pm16 1 0.638878 0.749999 0.564816 1\n Pm Pm17 1 0.972211 0.749999 0.453705 1\n Pm Pm18 1 0.305545 0.749999 0.509260 1\n Pm Pm19 1 0.833333 0.500000 0.444444 1\n Pm Pm20 1 0.166667 0.500000 0.500000 1\n Pm Pm21 1 0.500000 0.500000 0.555556 1\n Pm Pm22 1 0.027789 0.250001 0.490740 1\n Pm Pm23 1 0.361122 0.250001 0.546295 1\n Pm Pm24 1 0.694455 0.250001 0.435184 1\n Pm Pm25 1 0.000000 0.000000 0.722222 1\n Pm Pm26 1 0.333333 0.000000 0.611111 1\n Pm Pm27 1 0.666667 0.000000 0.666667 1\n Pm Pm28 1 0.638878 0.749999 0.731482 1\n Pm Pm29 1 0.972211 0.749999 0.620371 1\n Pm Pm30 1 0.305545 0.749999 0.675927 1\n Pm Pm31 1 0.833333 0.500000 0.611111 1\n Pm Pm32 1 0.166667 0.500000 0.666667 1\n Pm Pm33 1 0.500000 0.500000 0.722222 1\n Pm Pm34 1 0.027789 0.250001 0.657407 1\n Pm Pm35 1 0.361122 0.250001 0.712962 1\n Pm Pm36 1 0.694455 0.250001 0.601851 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Pm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.71875852\n_cell_length_b 12.39312197\n_cell_length_c 22.03578400\n_cell_angle_alpha 98.52101702\n_cell_angle_beta 79.10874694\n_cell_angle_gamma 77.03954000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pm\n_chemical_formula_sum Pm36\n_cell_volume 2489.05452313\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm1 1 0.005036 0.998351 0.388043 1\n Pm Pm2 1 0.335218 0.013431 0.287400 1\n Pm Pm3 1 0.662893 0.007964 0.340881 1\n Pm Pm4 1 0.641401 0.753852 0.397254 1\n Pm Pm5 1 0.977381 0.750451 0.290158 1\n Pm Pm6 1 0.316119 0.745898 0.340381 1\n Pm Pm7 1 0.815721 0.508451 0.286192 1\n Pm Pm8 1 0.174964 0.490100 0.328917 1\n Pm Pm9 1 0.497740 0.502691 0.397159 1\n Pm Pm10 1 0.007972 0.249626 0.322629 1\n Pm Pm11 1 0.353514 0.250284 0.387463 1\n Pm Pm12 1 0.644221 0.265510 0.276235 1\n Pm Pm13 1 0.999391 0.002503 0.554833 1\n Pm Pm14 1 0.333942 0.997497 0.445167 1\n Pm Pm15 1 0.666667 0.000000 0.500000 1\n Pm Pm16 1 0.646197 0.748359 0.564068 1\n Pm Pm17 1 0.988166 0.744773 0.447366 1\n Pm Pm18 1 0.311130 0.751666 0.511731 1\n Pm Pm19 1 0.841466 0.497885 0.440147 1\n Pm Pm20 1 0.166667 0.500000 0.500000 1\n Pm Pm21 1 0.491867 0.502115 0.559853 1\n Pm Pm22 1 0.022204 0.248334 0.488269 1\n Pm Pm23 1 0.345167 0.255227 0.552634 1\n Pm Pm24 1 0.687136 0.251641 0.435932 1\n Pm Pm25 1 0.998115 0.986569 0.712600 1\n Pm Pm26 1 0.328297 0.001649 0.611957 1\n Pm Pm27 1 0.670441 0.992036 0.659119 1\n Pm Pm28 1 0.689112 0.734490 0.723765 1\n Pm Pm29 1 0.979819 0.749716 0.612537 1\n Pm Pm30 1 0.325362 0.750374 0.677371 1\n Pm Pm31 1 0.835593 0.497309 0.602841 1\n Pm Pm32 1 0.158370 0.509900 0.671083 1\n Pm Pm33 1 0.517612 0.491549 0.713808 1\n Pm Pm34 1 0.017215 0.254102 0.659619 1\n Pm Pm35 1 0.355952 0.249549 0.709842 1\n Pm Pm36 1 0.691932 0.246148 0.602746 1\n", "surface_energy": 0.9562163381613621, "surface_energy_EV_PER_ANG2": 0.059682332274375686, "tasks": { "OUC": 1818, "slab": 2474 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.36268300\n_cell_length_b 12.39813803\n_cell_length_c 22.04621000\n_cell_angle_alpha 98.52160468\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.13168330\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pm\n_chemical_formula_sum Pm24\n_cell_volume 1661.02264911\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm1 1 0.000000 0.000000 0.156250 1\n Pm Pm2 1 0.500000 0.000000 0.072917 1\n Pm Pm3 1 0.458340 0.750000 0.135417 1\n Pm Pm4 1 0.958340 0.750000 0.052083 1\n Pm Pm5 1 0.750000 0.500000 0.031250 1\n Pm Pm6 1 0.250000 0.500000 0.114583 1\n Pm Pm7 1 0.041660 0.250000 0.093750 1\n Pm Pm8 1 0.541660 0.250000 0.010417 1\n Pm Pm9 1 0.000000 0.000000 0.322917 1\n Pm Pm10 1 0.500000 0.000000 0.239583 1\n Pm Pm11 1 0.458340 0.750000 0.302083 1\n Pm Pm12 1 0.958340 0.750000 0.218750 1\n Pm Pm13 1 0.750000 0.500000 0.197917 1\n Pm Pm14 1 0.250000 0.500000 0.281250 1\n Pm Pm15 1 0.041660 0.250000 0.260417 1\n Pm Pm16 1 0.541660 0.250000 0.177083 1\n Pm Pm17 1 0.000000 0.000000 0.489583 1\n Pm Pm18 1 0.500000 0.000000 0.406250 1\n Pm Pm19 1 0.458340 0.750000 0.468750 1\n Pm Pm20 1 0.958340 0.750000 0.385417 1\n Pm Pm21 1 0.750000 0.500000 0.364583 1\n Pm Pm22 1 0.250000 0.500000 0.447917 1\n Pm Pm23 1 0.041660 0.250000 0.427083 1\n Pm Pm24 1 0.541660 0.250000 0.343750 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Pm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.36268300\n_cell_length_b 12.39813803\n_cell_length_c 22.04621000\n_cell_angle_alpha 98.52160468\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.13168330\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pm\n_chemical_formula_sum Pm24\n_cell_volume 1661.02264911\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm1 1 0.985610 0.002072 0.157337 1\n Pm Pm2 1 0.487466 0.998087 0.075302 1\n Pm Pm3 1 0.474015 0.751127 0.136943 1\n Pm Pm4 1 0.994390 0.749299 0.052835 1\n Pm Pm5 1 0.756876 0.502035 0.036417 1\n Pm Pm6 1 0.248982 0.501974 0.120263 1\n Pm Pm7 1 0.035937 0.252859 0.095369 1\n Pm Pm8 1 0.528388 0.261481 0.018664 1\n Pm Pm9 1 0.995675 0.001352 0.323505 1\n Pm Pm10 1 0.493211 0.000845 0.238589 1\n Pm Pm11 1 0.467830 0.753338 0.303806 1\n Pm Pm12 1 0.973591 0.750502 0.215037 1\n Pm Pm13 1 0.753141 0.498302 0.196890 1\n Pm Pm14 1 0.251016 0.500032 0.282691 1\n Pm Pm15 1 0.028443 0.249653 0.263286 1\n Pm Pm16 1 0.523164 0.249680 0.177282 1\n Pm Pm17 1 0.012433 0.970255 0.479237 1\n Pm Pm18 1 0.489121 0.004020 0.404748 1\n Pm Pm19 1 0.505572 0.748133 0.465523 1\n Pm Pm20 1 0.970765 0.745083 0.378020 1\n Pm Pm21 1 0.746439 0.501029 0.360954 1\n Pm Pm22 1 0.248634 0.506716 0.444204 1\n Pm Pm23 1 0.003765 0.249720 0.428679 1\n Pm Pm24 1 0.525537 0.252407 0.344419 1\n", "surface_energy": 0.9688928061331763, "surface_energy_EV_PER_ANG2": 0.06047353520970101, "tasks": { "OUC": 1813, "slab": 2265 } }, { "area_fraction": 0.8489349009417217, "initial_structure": "# generated using pymatgen\ndata_Pm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.67417671\n_cell_length_b 13.93509813\n_cell_length_c 25.45864671\n_cell_angle_alpha 117.17668836\n_cell_angle_beta 89.99998749\n_cell_angle_gamma 74.71245281\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pm\n_chemical_formula_sum Pm16\n_cell_volume 1107.48031648\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm1 1 0.000000 0.000000 0.187500 1\n Pm Pm2 1 0.500000 0.000000 0.062500 1\n Pm Pm3 1 0.250000 0.750000 0.208332 1\n Pm Pm4 1 0.750000 0.750000 0.083332 1\n Pm Pm5 1 0.500000 0.500000 0.062500 1\n Pm Pm6 1 0.000000 0.500000 0.187500 1\n Pm Pm7 1 0.250000 0.250000 0.041668 1\n Pm Pm8 1 0.750000 0.250000 0.166668 1\n Pm Pm9 1 0.000000 0.000000 0.437500 1\n Pm Pm10 1 0.500000 0.000000 0.312500 1\n Pm Pm11 1 0.250000 0.750000 0.458332 1\n Pm Pm12 1 0.750000 0.750000 0.333332 1\n Pm Pm13 1 0.500000 0.500000 0.312500 1\n Pm Pm14 1 0.000000 0.500000 0.437500 1\n Pm Pm15 1 0.250000 0.250000 0.291668 1\n Pm Pm16 1 0.750000 0.250000 0.416668 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Pm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.67417671\n_cell_length_b 13.93509813\n_cell_length_c 25.45864671\n_cell_angle_alpha 117.17668836\n_cell_angle_beta 89.99998749\n_cell_angle_gamma 74.71245281\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pm\n_chemical_formula_sum Pm16\n_cell_volume 1107.48031648\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm1 1 0.001235 0.998765 0.186112 1\n Pm Pm2 1 0.489187 0.010813 0.069756 1\n Pm Pm3 1 0.252080 0.747920 0.206981 1\n Pm Pm4 1 0.745152 0.754848 0.087075 1\n Pm Pm5 1 0.499156 0.500844 0.068660 1\n Pm Pm6 1 0.000209 0.499791 0.185692 1\n Pm Pm7 1 0.245618 0.254382 0.045755 1\n Pm Pm8 1 0.749969 0.250031 0.166293 1\n Pm Pm9 1 0.010813 0.989187 0.430244 1\n Pm Pm10 1 0.498765 0.001235 0.313888 1\n Pm Pm11 1 0.254382 0.745618 0.454245 1\n Pm Pm12 1 0.750031 0.749969 0.333707 1\n Pm Pm13 1 0.499791 0.500209 0.314308 1\n Pm Pm14 1 0.000844 0.499156 0.431340 1\n Pm Pm15 1 0.247920 0.252080 0.293019 1\n Pm Pm16 1 0.754848 0.245152 0.412925 1\n", "surface_energy": 0.8431924462811338, "surface_energy_EV_PER_ANG2": 0.052627935480539914, "tasks": { "OUC": 1823, "slab": 1961 } } ], "weighted_surface_energy": 0.8524638383383109, "weighted_surface_energy_EV_PER_ANG2": 0.0532066102838448 }, { "e_above_hull": 0, "material_id": "mp-69", "polymorph": 0, "pretty_formula": "Sm", "shape_factor": 5.131403652175566, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.029536298965741108, "surfaces": [ { "area_fraction": 0.062385994053318246, "initial_structure": "# generated using pymatgen\ndata_Sm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.74654200\n_cell_length_b 6.32225300\n_cell_length_c 29.20123200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm\n_chemical_formula_sum Sm40\n_cell_volume 2168.61811765\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.000000 0.500000 0.218750 1\n Sm Sm2 1 0.000000 0.000000 0.281250 1\n Sm Sm3 1 0.500000 0.500000 0.218750 1\n Sm Sm4 1 0.500000 0.000000 0.281250 1\n Sm Sm5 1 0.750000 0.333333 0.281250 1\n Sm Sm6 1 0.750000 0.833333 0.218750 1\n Sm Sm7 1 0.250000 0.666667 0.281250 1\n Sm Sm8 1 0.250000 0.166667 0.218750 1\n Sm Sm9 1 0.000000 0.500000 0.343750 1\n Sm Sm10 1 0.000000 0.000000 0.406250 1\n Sm Sm11 1 0.500000 0.500000 0.343750 1\n Sm Sm12 1 0.500000 0.000000 0.406250 1\n Sm Sm13 1 0.750000 0.333333 0.406250 1\n Sm Sm14 1 0.750000 0.833333 0.343750 1\n Sm Sm15 1 0.250000 0.666667 0.406250 1\n Sm Sm16 1 0.250000 0.166667 0.343750 1\n Sm Sm17 1 0.000000 0.500000 0.468750 1\n Sm Sm18 1 0.000000 0.000000 0.531250 1\n Sm Sm19 1 0.500000 0.500000 0.468750 1\n Sm Sm20 1 0.500000 0.000000 0.531250 1\n Sm Sm21 1 0.750000 0.333333 0.531250 1\n Sm Sm22 1 0.750000 0.833333 0.468750 1\n Sm Sm23 1 0.250000 0.666667 0.531250 1\n Sm Sm24 1 0.250000 0.166667 0.468750 1\n Sm Sm25 1 0.000000 0.500000 0.593750 1\n Sm Sm26 1 0.000000 0.000000 0.656250 1\n Sm Sm27 1 0.500000 0.500000 0.593750 1\n Sm Sm28 1 0.500000 0.000000 0.656250 1\n Sm Sm29 1 0.750000 0.333333 0.656250 1\n Sm Sm30 1 0.750000 0.833333 0.593750 1\n Sm Sm31 1 0.250000 0.666667 0.656250 1\n Sm Sm32 1 0.250000 0.166667 0.593750 1\n Sm Sm33 1 0.000000 0.500000 0.718750 1\n Sm Sm34 1 0.000000 0.000000 0.781250 1\n Sm Sm35 1 0.500000 0.500000 0.718750 1\n Sm Sm36 1 0.500000 0.000000 0.781250 1\n Sm Sm37 1 0.750000 0.333333 0.781250 1\n Sm Sm38 1 0.750000 0.833333 0.718750 1\n Sm Sm39 1 0.250000 0.666667 0.781250 1\n Sm Sm40 1 0.250000 0.166667 0.718750 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Sm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.74654200\n_cell_length_b 6.32225300\n_cell_length_c 29.20123200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm\n_chemical_formula_sum Sm40\n_cell_volume 2168.61811765\n_cell_formula_units_Z 40\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.000000 0.500000 0.221464 1\n Sm Sm2 1 0.000000 0.000000 0.284069 1\n Sm Sm3 1 0.500000 0.500000 0.221464 1\n Sm Sm4 1 0.500000 0.000000 0.284069 1\n Sm Sm5 1 0.750000 0.350038 0.282320 1\n Sm Sm6 1 0.750000 0.868622 0.219467 1\n Sm Sm7 1 0.250000 0.649962 0.282320 1\n Sm Sm8 1 0.250000 0.131378 0.219467 1\n Sm Sm9 1 0.000000 0.500000 0.342262 1\n Sm Sm10 1 0.000000 0.000000 0.407074 1\n Sm Sm11 1 0.500000 0.500000 0.342262 1\n Sm Sm12 1 0.500000 0.000000 0.407074 1\n Sm Sm13 1 0.750000 0.341978 0.406105 1\n Sm Sm14 1 0.750000 0.843284 0.342149 1\n Sm Sm15 1 0.250000 0.658022 0.406105 1\n Sm Sm16 1 0.250000 0.156716 0.342149 1\n Sm Sm17 1 0.000000 0.500000 0.468443 1\n Sm Sm18 1 0.000000 0.000000 0.531557 1\n Sm Sm19 1 0.500000 0.500000 0.468443 1\n Sm Sm20 1 0.500000 0.000000 0.531557 1\n Sm Sm21 1 0.750000 0.336767 0.530691 1\n Sm Sm22 1 0.750000 0.836767 0.469309 1\n Sm Sm23 1 0.250000 0.663233 0.530691 1\n Sm Sm24 1 0.250000 0.163233 0.469309 1\n Sm Sm25 1 0.000000 0.500000 0.592926 1\n Sm Sm26 1 0.000000 0.000000 0.657738 1\n Sm Sm27 1 0.500000 0.500000 0.592926 1\n Sm Sm28 1 0.500000 0.000000 0.657738 1\n Sm Sm29 1 0.750000 0.343284 0.657851 1\n Sm Sm30 1 0.750000 0.841978 0.593895 1\n Sm Sm31 1 0.250000 0.656716 0.657851 1\n Sm Sm32 1 0.250000 0.158022 0.593895 1\n Sm Sm33 1 0.000000 0.500000 0.715931 1\n Sm Sm34 1 0.000000 0.000000 0.778536 1\n Sm Sm35 1 0.500000 0.500000 0.715931 1\n Sm Sm36 1 0.500000 0.000000 0.778536 1\n Sm Sm37 1 0.750000 0.368622 0.780533 1\n Sm Sm38 1 0.750000 0.850038 0.717680 1\n Sm Sm39 1 0.250000 0.631378 0.780533 1\n Sm Sm40 1 0.250000 0.149962 0.717680 1\n", "surface_energy": 0.9414706770910576, "surface_energy_EV_PER_ANG2": 0.058761980458074965, "tasks": { "OUC": 1877, "slab": 2271 } }, { "area_fraction": 0.06415421019494748, "initial_structure": "# generated using pymatgen\ndata_Sm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.74654200\n_cell_length_b 9.65740044\n_cell_length_c 21.90092400\n_cell_angle_alpha 79.10660616\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm\n_chemical_formula_sum Sm36\n_cell_volume 2439.69525373\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.000000 0.666667 0.333333 1\n Sm Sm2 1 0.000000 0.333333 0.277778 1\n Sm Sm3 1 0.000000 0.000000 0.388889 1\n Sm Sm4 1 0.500000 0.666667 0.333333 1\n Sm Sm5 1 0.500000 0.333333 0.277778 1\n Sm Sm6 1 0.500000 0.000000 0.388889 1\n Sm Sm7 1 0.750000 0.555556 0.259259 1\n Sm Sm8 1 0.750000 0.222222 0.370370 1\n Sm Sm9 1 0.750000 0.888889 0.314815 1\n Sm Sm10 1 0.250000 0.777778 0.407407 1\n Sm Sm11 1 0.250000 0.444444 0.351852 1\n Sm Sm12 1 0.250000 0.111111 0.296296 1\n Sm Sm13 1 0.000000 0.666667 0.500000 1\n Sm Sm14 1 0.000000 0.333333 0.444444 1\n Sm Sm15 1 0.000000 0.000000 0.555556 1\n Sm Sm16 1 0.500000 0.666667 0.500000 1\n Sm Sm17 1 0.500000 0.333333 0.444444 1\n Sm Sm18 1 0.500000 0.000000 0.555556 1\n Sm Sm19 1 0.750000 0.555556 0.425926 1\n Sm Sm20 1 0.750000 0.222222 0.537037 1\n Sm Sm21 1 0.750000 0.888889 0.481482 1\n Sm Sm22 1 0.250000 0.777778 0.574074 1\n Sm Sm23 1 0.250000 0.444444 0.518519 1\n Sm Sm24 1 0.250000 0.111111 0.462963 1\n Sm Sm25 1 0.000000 0.666667 0.666667 1\n Sm Sm26 1 0.000000 0.333333 0.611111 1\n Sm Sm27 1 0.000000 0.000000 0.722222 1\n Sm Sm28 1 0.500000 0.666667 0.666667 1\n Sm Sm29 1 0.500000 0.333333 0.611111 1\n Sm Sm30 1 0.500000 0.000000 0.722222 1\n Sm Sm31 1 0.750000 0.555556 0.592593 1\n Sm Sm32 1 0.750000 0.222222 0.703704 1\n Sm Sm33 1 0.750000 0.888889 0.648148 1\n Sm Sm34 1 0.250000 0.777778 0.740741 1\n Sm Sm35 1 0.250000 0.444444 0.685185 1\n Sm Sm36 1 0.250000 0.111111 0.629630 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Sm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.74654200\n_cell_length_b 9.65740044\n_cell_length_c 21.90092400\n_cell_angle_alpha 79.10660616\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm\n_chemical_formula_sum Sm36\n_cell_volume 2439.69525373\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.005038 0.670996 0.330663 1\n Sm Sm2 1 0.994363 0.315837 0.284622 1\n Sm Sm3 1 0.999511 0.998183 0.395510 1\n Sm Sm4 1 0.494962 0.670996 0.330663 1\n Sm Sm5 1 0.505637 0.315837 0.284622 1\n Sm Sm6 1 0.500489 0.998183 0.395510 1\n Sm Sm7 1 0.750000 0.551536 0.269353 1\n Sm Sm8 1 0.750000 0.221934 0.374723 1\n Sm Sm9 1 0.750000 0.900865 0.312597 1\n Sm Sm10 1 0.250000 0.768656 0.412926 1\n Sm Sm11 1 0.250000 0.428192 0.351189 1\n Sm Sm12 1 0.250000 0.077294 0.302175 1\n Sm Sm13 1 0.000000 0.666667 0.500000 1\n Sm Sm14 1 0.000185 0.339993 0.440229 1\n Sm Sm15 1 0.999815 0.993340 0.559771 1\n Sm Sm16 1 0.500000 0.666667 0.500000 1\n Sm Sm17 1 0.499815 0.339993 0.440229 1\n Sm Sm18 1 0.500185 0.993340 0.559771 1\n Sm Sm19 1 0.750000 0.571397 0.422020 1\n Sm Sm20 1 0.750000 0.230854 0.538075 1\n Sm Sm21 1 0.750000 0.894732 0.483176 1\n Sm Sm22 1 0.250000 0.761937 0.577980 1\n Sm Sm23 1 0.250000 0.438601 0.516825 1\n Sm Sm24 1 0.250000 0.102479 0.461925 1\n Sm Sm25 1 0.994962 0.662338 0.669337 1\n Sm Sm26 1 0.000489 0.335150 0.604490 1\n Sm Sm27 1 0.005637 0.017496 0.715378 1\n Sm Sm28 1 0.505038 0.662338 0.669337 1\n Sm Sm29 1 0.499511 0.335150 0.604490 1\n Sm Sm30 1 0.494363 0.017496 0.715378 1\n Sm Sm31 1 0.750000 0.564678 0.587074 1\n Sm Sm32 1 0.750000 0.256039 0.697825 1\n Sm Sm33 1 0.750000 0.905141 0.648811 1\n Sm Sm34 1 0.250000 0.781798 0.730647 1\n Sm Sm35 1 0.250000 0.432468 0.687403 1\n Sm Sm36 1 0.250000 0.111399 0.625277 1\n", "surface_energy": 0.9462478175133007, "surface_energy_EV_PER_ANG2": 0.05906014612480043, "tasks": { "OUC": 2072, "slab": 2456 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.65402672\n_cell_length_b 12.31295072\n_cell_length_c 21.88991200\n_cell_angle_alpha 98.51970967\n_cell_angle_beta 79.10830100\n_cell_angle_gamma 77.04509791\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm\n_chemical_formula_sum Sm36\n_cell_volume 2440.2937051\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.000000 0.000000 0.388889 1\n Sm Sm2 1 0.333333 0.000000 0.277778 1\n Sm Sm3 1 0.666667 0.000000 0.333333 1\n Sm Sm4 1 0.833333 0.500000 0.277778 1\n Sm Sm5 1 0.166667 0.500000 0.333333 1\n Sm Sm6 1 0.500000 0.500000 0.388889 1\n Sm Sm7 1 0.027782 0.250002 0.324074 1\n Sm Sm8 1 0.361115 0.250002 0.379629 1\n Sm Sm9 1 0.694448 0.250002 0.268518 1\n Sm Sm10 1 0.638885 0.749998 0.398148 1\n Sm Sm11 1 0.972218 0.749998 0.287037 1\n Sm Sm12 1 0.305552 0.749998 0.342593 1\n Sm Sm13 1 0.000000 0.000000 0.555556 1\n Sm Sm14 1 0.333333 0.000000 0.444444 1\n Sm Sm15 1 0.666667 0.000000 0.500000 1\n Sm Sm16 1 0.833333 0.500000 0.444444 1\n Sm Sm17 1 0.166667 0.500000 0.500000 1\n Sm Sm18 1 0.500000 0.500000 0.555556 1\n Sm Sm19 1 0.027782 0.250002 0.490741 1\n Sm Sm20 1 0.361115 0.250002 0.546296 1\n Sm Sm21 1 0.694448 0.250002 0.435185 1\n Sm Sm22 1 0.638885 0.749998 0.564815 1\n Sm Sm23 1 0.972218 0.749998 0.453704 1\n Sm Sm24 1 0.305552 0.749998 0.509259 1\n Sm Sm25 1 0.000000 0.000000 0.722222 1\n Sm Sm26 1 0.333333 0.000000 0.611111 1\n Sm Sm27 1 0.666667 0.000000 0.666667 1\n Sm Sm28 1 0.833333 0.500000 0.611111 1\n Sm Sm29 1 0.166667 0.500000 0.666667 1\n Sm Sm30 1 0.500000 0.500000 0.722222 1\n Sm Sm31 1 0.027782 0.250002 0.657407 1\n Sm Sm32 1 0.361115 0.250002 0.712963 1\n Sm Sm33 1 0.694448 0.250002 0.601852 1\n Sm Sm34 1 0.638885 0.749998 0.731482 1\n Sm Sm35 1 0.972218 0.749998 0.620371 1\n Sm Sm36 1 0.305552 0.749998 0.675926 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Sm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.65402672\n_cell_length_b 12.31295072\n_cell_length_c 21.88991200\n_cell_angle_alpha 98.51970967\n_cell_angle_beta 79.10830100\n_cell_angle_gamma 77.04509791\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm\n_chemical_formula_sum Sm36\n_cell_volume 2440.2937051\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.004967 0.998178 0.388322 1\n Sm Sm2 1 0.334723 0.012682 0.286848 1\n Sm Sm3 1 0.662438 0.008062 0.340884 1\n Sm Sm4 1 0.815403 0.508140 0.285944 1\n Sm Sm5 1 0.174422 0.490307 0.328766 1\n Sm Sm6 1 0.497745 0.502193 0.397375 1\n Sm Sm7 1 0.006944 0.249697 0.322617 1\n Sm Sm8 1 0.352408 0.250022 0.386871 1\n Sm Sm9 1 0.643516 0.266112 0.275940 1\n Sm Sm10 1 0.642028 0.753857 0.397266 1\n Sm Sm11 1 0.977784 0.750863 0.290091 1\n Sm Sm12 1 0.317189 0.745277 0.340251 1\n Sm Sm13 1 0.999446 0.002565 0.555168 1\n Sm Sm14 1 0.333887 0.997435 0.444832 1\n Sm Sm15 1 0.666667 0.000000 0.500000 1\n Sm Sm16 1 0.841137 0.497482 0.440022 1\n Sm Sm17 1 0.166667 0.500000 0.500000 1\n Sm Sm18 1 0.492196 0.502518 0.559978 1\n Sm Sm19 1 0.021876 0.248135 0.488413 1\n Sm Sm20 1 0.345696 0.255515 0.552397 1\n Sm Sm21 1 0.686482 0.251566 0.436066 1\n Sm Sm22 1 0.646851 0.748434 0.563934 1\n Sm Sm23 1 0.987637 0.744485 0.447603 1\n Sm Sm24 1 0.311458 0.751865 0.511587 1\n Sm Sm25 1 0.998610 0.987318 0.713152 1\n Sm Sm26 1 0.328366 0.001822 0.611678 1\n Sm Sm27 1 0.670896 0.991938 0.659116 1\n Sm Sm28 1 0.835588 0.497807 0.602625 1\n Sm Sm29 1 0.158912 0.509693 0.671234 1\n Sm Sm30 1 0.517930 0.491860 0.714056 1\n Sm Sm31 1 0.016145 0.254723 0.659749 1\n Sm Sm32 1 0.355549 0.249137 0.709909 1\n Sm Sm33 1 0.691305 0.246143 0.602734 1\n Sm Sm34 1 0.689817 0.733888 0.724060 1\n Sm Sm35 1 0.980925 0.749978 0.613129 1\n Sm Sm36 1 0.326390 0.750303 0.677383 1\n", "surface_energy": 0.9813975739256406, "surface_energy_EV_PER_ANG2": 0.061254021462256364, "tasks": { "OUC": 2074, "slab": 2475 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.32225300\n_cell_length_b 23.77495881\n_cell_length_c 21.90092400\n_cell_angle_alpha 94.40262314\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 82.35930875\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm\n_chemical_formula_sum Sm43\n_cell_volume 3252.92731494\n_cell_formula_units_Z 43\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.000000 0.000000 0.411458 1\n Sm Sm2 1 0.500000 0.000000 0.328125 1\n Sm Sm3 1 0.250000 0.500000 0.369792 1\n Sm Sm4 1 0.625000 0.750000 0.307292 1\n Sm Sm5 1 0.375000 0.250000 0.348958 1\n Sm Sm6 1 0.125000 0.750000 0.390625 1\n Sm Sm7 1 0.854167 0.625000 0.380208 1\n Sm Sm8 1 0.104167 0.125000 0.338542 1\n Sm Sm9 1 0.395833 0.875000 0.401042 1\n Sm Sm10 1 0.645833 0.375000 0.359375 1\n Sm Sm11 1 0.895833 0.875000 0.317708 1\n Sm Sm12 1 0.750000 0.500000 0.453125 1\n Sm Sm13 1 0.000000 0.000000 0.578125 1\n Sm Sm14 1 0.500000 0.000000 0.494792 1\n Sm Sm15 1 0.250000 0.500000 0.536458 1\n Sm Sm16 1 0.625000 0.750000 0.473958 1\n Sm Sm17 1 0.875000 0.250000 0.432292 1\n Sm Sm18 1 0.375000 0.250000 0.515625 1\n Sm Sm19 1 0.125000 0.750000 0.557292 1\n Sm Sm20 1 0.854167 0.625000 0.546875 1\n Sm Sm21 1 0.104167 0.125000 0.505208 1\n Sm Sm22 1 0.604167 0.125000 0.421875 1\n Sm Sm23 1 0.354167 0.625000 0.463542 1\n Sm Sm24 1 0.395833 0.875000 0.567708 1\n Sm Sm25 1 0.645833 0.375000 0.526042 1\n Sm Sm26 1 0.145833 0.375000 0.442708 1\n Sm Sm27 1 0.895833 0.875000 0.484375 1\n Sm Sm28 1 0.750000 0.500000 0.619792 1\n Sm Sm29 1 0.000000 0.000000 0.744792 1\n Sm Sm30 1 0.500000 0.000000 0.661458 1\n Sm Sm31 1 0.250000 0.500000 0.703125 1\n Sm Sm32 1 0.625000 0.750000 0.640625 1\n Sm Sm33 1 0.875000 0.250000 0.598958 1\n Sm Sm34 1 0.375000 0.250000 0.682292 1\n Sm Sm35 1 0.125000 0.750000 0.723958 1\n Sm Sm36 1 0.854167 0.625000 0.713542 1\n Sm Sm37 1 0.104167 0.125000 0.671875 1\n Sm Sm38 1 0.604167 0.125000 0.588542 1\n Sm Sm39 1 0.354167 0.625000 0.630208 1\n Sm Sm40 1 0.395833 0.875000 0.734375 1\n Sm Sm41 1 0.645833 0.375000 0.692708 1\n Sm Sm42 1 0.145833 0.375000 0.609375 1\n Sm Sm43 1 0.895833 0.875000 0.651042 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Sm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.32225300\n_cell_length_b 23.77495881\n_cell_length_c 21.90092400\n_cell_angle_alpha 94.40262314\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 82.35930875\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm\n_chemical_formula_sum Sm43\n_cell_volume 3252.92731494\n_cell_formula_units_Z 43\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.996216 0.001875 0.420148 1\n Sm Sm2 1 0.496559 0.002442 0.336866 1\n Sm Sm3 1 0.257063 0.495474 0.369949 1\n Sm Sm4 1 0.612908 0.769036 0.312573 1\n Sm Sm5 1 0.381433 0.247202 0.356100 1\n Sm Sm6 1 0.116558 0.750866 0.388264 1\n Sm Sm7 1 0.816535 0.625629 0.374560 1\n Sm Sm8 1 0.061808 0.125664 0.345434 1\n Sm Sm9 1 0.403111 0.880613 0.407591 1\n Sm Sm10 1 0.689237 0.371332 0.360145 1\n Sm Sm11 1 0.936956 0.881749 0.320356 1\n Sm Sm12 1 0.752640 0.498317 0.450950 1\n Sm Sm13 1 0.995451 0.000049 0.584039 1\n Sm Sm14 1 0.495949 0.002314 0.499026 1\n Sm Sm15 1 0.254565 0.499391 0.532496 1\n Sm Sm16 1 0.620500 0.749950 0.468044 1\n Sm Sm17 1 0.880312 0.249339 0.438800 1\n Sm Sm18 1 0.378956 0.250609 0.519587 1\n Sm Sm19 1 0.123263 0.747686 0.553058 1\n Sm Sm20 1 0.835015 0.624127 0.540635 1\n Sm Sm21 1 0.084142 0.125873 0.511448 1\n Sm Sm22 1 0.581407 0.125651 0.430016 1\n Sm Sm23 1 0.333587 0.623300 0.457346 1\n Sm Sm24 1 0.405181 0.875546 0.571089 1\n Sm Sm25 1 0.669911 0.375000 0.526042 1\n Sm Sm26 1 0.173878 0.373268 0.443917 1\n Sm Sm27 1 0.905726 0.874454 0.480994 1\n Sm Sm28 1 0.754650 0.500661 0.613284 1\n Sm Sm29 1 0.006944 0.980964 0.739511 1\n Sm Sm30 1 0.492424 0.999134 0.663819 1\n Sm Sm31 1 0.253635 0.502798 0.695983 1\n Sm Sm32 1 0.623091 0.748125 0.631935 1\n Sm Sm33 1 0.875956 0.251683 0.601133 1\n Sm Sm34 1 0.377537 0.254526 0.682135 1\n Sm Sm35 1 0.124001 0.747558 0.715217 1\n Sm Sm36 1 0.812473 0.624336 0.706650 1\n Sm Sm37 1 0.067165 0.124371 0.677523 1\n Sm Sm38 1 0.581887 0.126700 0.594738 1\n Sm Sm39 1 0.332057 0.624349 0.622067 1\n Sm Sm40 1 0.443705 0.868251 0.731727 1\n Sm Sm41 1 0.685570 0.378668 0.691938 1\n Sm Sm42 1 0.172147 0.376732 0.608166 1\n Sm Sm43 1 0.908724 0.869387 0.644493 1\n", "surface_energy": 0.9664340693639459, "surface_energy_EV_PER_ANG2": 0.060320072924044406, "tasks": { "OUC": 1880, "slab": 2548 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.65740044\n_cell_length_b 12.30060552\n_cell_length_c 21.90092400\n_cell_angle_alpha 81.46735221\n_cell_angle_beta 79.10660616\n_cell_angle_gamma 73.71601067\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm\n_chemical_formula_sum Sm31\n_cell_volume 2439.69546143\n_cell_formula_units_Z 31\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.000000 0.000000 0.590278 1\n Sm Sm2 1 0.666667 0.000000 0.701389 1\n Sm Sm3 1 0.333333 0.000000 0.645833 1\n Sm Sm4 1 0.833333 0.500000 0.729167 1\n Sm Sm5 1 0.500000 0.500000 0.673611 1\n Sm Sm6 1 0.166667 0.500000 0.618056 1\n Sm Sm7 1 0.805556 0.250000 0.668981 1\n Sm Sm8 1 0.472222 0.250000 0.613426 1\n Sm Sm9 1 0.138889 0.250000 0.724537 1\n Sm Sm10 1 0.861111 0.750000 0.622685 1\n Sm Sm11 1 0.527778 0.750000 0.733796 1\n Sm Sm12 1 0.194444 0.750000 0.678241 1\n Sm Sm13 1 0.000000 0.000000 0.423611 1\n Sm Sm14 1 0.666667 0.000000 0.534722 1\n Sm Sm15 1 0.333333 0.000000 0.479167 1\n Sm Sm16 1 0.833333 0.500000 0.562500 1\n Sm Sm17 1 0.500000 0.500000 0.506944 1\n Sm Sm18 1 0.166667 0.500000 0.451389 1\n Sm Sm19 1 0.805556 0.250000 0.502315 1\n Sm Sm20 1 0.472222 0.250000 0.446759 1\n Sm Sm21 1 0.138889 0.250000 0.557870 1\n Sm Sm22 1 0.861111 0.750000 0.456018 1\n Sm Sm23 1 0.527778 0.750000 0.567130 1\n Sm Sm24 1 0.194444 0.750000 0.511574 1\n Sm Sm25 1 0.666667 0.000000 0.368056 1\n Sm Sm26 1 0.833333 0.500000 0.395833 1\n Sm Sm27 1 0.500000 0.500000 0.340278 1\n Sm Sm28 1 0.805556 0.250000 0.335648 1\n Sm Sm29 1 0.138889 0.250000 0.391204 1\n Sm Sm30 1 0.527778 0.750000 0.400463 1\n Sm Sm31 1 0.194444 0.750000 0.344907 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Sm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.65740044\n_cell_length_b 12.30060552\n_cell_length_c 21.90092400\n_cell_angle_alpha 81.46735221\n_cell_angle_beta 79.10660616\n_cell_angle_gamma 73.71601067\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm\n_chemical_formula_sum Sm31\n_cell_volume 2439.69546143\n_cell_formula_units_Z 31\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.000006 0.004092 0.588007 1\n Sm Sm2 1 0.662663 0.997919 0.695606 1\n Sm Sm3 1 0.334464 0.000225 0.643468 1\n Sm Sm4 1 0.845684 0.506661 0.719782 1\n Sm Sm5 1 0.499225 0.492154 0.676587 1\n Sm Sm6 1 0.169444 0.502102 0.613326 1\n Sm Sm7 1 0.826930 0.249560 0.670278 1\n Sm Sm8 1 0.489666 0.248838 0.608955 1\n Sm Sm9 1 0.178078 0.262209 0.720165 1\n Sm Sm10 1 0.854556 0.750763 0.620363 1\n Sm Sm11 1 0.524950 0.749729 0.725948 1\n Sm Sm12 1 0.181632 0.747335 0.680330 1\n Sm Sm13 1 0.998869 0.999775 0.425976 1\n Sm Sm14 1 0.666667 0.000000 0.534722 1\n Sm Sm15 1 0.333327 0.995908 0.481438 1\n Sm Sm16 1 0.829392 0.497531 0.564910 1\n Sm Sm17 1 0.503941 0.502469 0.504534 1\n Sm Sm18 1 0.163890 0.497898 0.456119 1\n Sm Sm19 1 0.820039 0.253706 0.499624 1\n Sm Sm20 1 0.478777 0.249237 0.449081 1\n Sm Sm21 1 0.152765 0.249098 0.559935 1\n Sm Sm22 1 0.843667 0.751162 0.460489 1\n Sm Sm23 1 0.513295 0.746294 0.569821 1\n Sm Sm24 1 0.180568 0.750902 0.509509 1\n Sm Sm25 1 0.670671 0.002081 0.373839 1\n Sm Sm26 1 0.834108 0.507846 0.392857 1\n Sm Sm27 1 0.487649 0.493339 0.349663 1\n Sm Sm28 1 0.808384 0.250271 0.343496 1\n Sm Sm29 1 0.151701 0.252665 0.389115 1\n Sm Sm30 1 0.506404 0.750440 0.399166 1\n Sm Sm31 1 0.155255 0.737791 0.349279 1\n", "surface_energy": 0.970429683924951, "surface_energy_EV_PER_ANG2": 0.060569459580968474, "tasks": { "OUC": 1884, "slab": 2461 } }, { "area_fraction": 0.15170701265572234, "initial_structure": "# generated using pymatgen\ndata_Sm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64897471\n_cell_length_b 3.64897471\n_cell_length_c 35.22100600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001285\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm\n_chemical_formula_sum Sm8\n_cell_volume 406.138385723\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.000000 0.000000 0.291667 1\n Sm Sm2 1 0.000000 0.000000 0.125000 1\n Sm Sm3 1 0.333333 0.666667 0.041667 1\n Sm Sm4 1 0.666667 0.333333 0.208333 1\n Sm Sm5 1 0.000000 0.000000 0.625000 1\n Sm Sm6 1 0.000000 0.000000 0.458333 1\n Sm Sm7 1 0.333333 0.666667 0.375000 1\n Sm Sm8 1 0.666667 0.333333 0.541667 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Sm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64897471\n_cell_length_b 3.64897471\n_cell_length_c 35.22100600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001285\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm\n_chemical_formula_sum Sm8\n_cell_volume 406.138385723\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.000000 0.000000 0.291450 1\n Sm Sm2 1 0.000000 0.000000 0.123521 1\n Sm Sm3 1 0.333333 0.666667 0.042953 1\n Sm Sm4 1 0.666667 0.333333 0.208378 1\n Sm Sm5 1 0.000000 0.000000 0.623725 1\n Sm Sm6 1 0.000000 0.000000 0.458108 1\n Sm Sm7 1 0.333333 0.666667 0.375320 1\n Sm Sm8 1 0.666667 0.333333 0.543211 1\n", "surface_energy": 0.8915780168499436, "surface_energy_EV_PER_ANG2": 0.05564792539780658, "tasks": { "OUC": 1883, "slab": 2669 } }, { "area_fraction": 0.6784838568969079, "initial_structure": "# generated using pymatgen\ndata_Sm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64932152\n_cell_length_b 13.83834560\n_cell_length_c 25.28495927\n_cell_angle_alpha 117.18026622\n_cell_angle_beta 89.99999134\n_cell_angle_gamma 74.70963365\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm\n_chemical_formula_sum Sm16\n_cell_volume 1084.84176746\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.000000 0.000000 0.187500 1\n Sm Sm2 1 0.500000 0.000000 0.062500 1\n Sm Sm3 1 0.500000 0.500000 0.062500 1\n Sm Sm4 1 0.000000 0.500000 0.187500 1\n Sm Sm5 1 0.250000 0.250000 0.041665 1\n Sm Sm6 1 0.750000 0.250000 0.166665 1\n Sm Sm7 1 0.250000 0.750000 0.208335 1\n Sm Sm8 1 0.750000 0.750000 0.083335 1\n Sm Sm9 1 0.000000 0.000000 0.437500 1\n Sm Sm10 1 0.500000 0.000000 0.312500 1\n Sm Sm11 1 0.500000 0.500000 0.312500 1\n Sm Sm12 1 0.000000 0.500000 0.437500 1\n Sm Sm13 1 0.250000 0.250000 0.291665 1\n Sm Sm14 1 0.750000 0.250000 0.416665 1\n Sm Sm15 1 0.250000 0.750000 0.458335 1\n Sm Sm16 1 0.750000 0.750000 0.333335 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Sm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64932152\n_cell_length_b 13.83834560\n_cell_length_c 25.28495927\n_cell_angle_alpha 117.18026622\n_cell_angle_beta 89.99999134\n_cell_angle_gamma 74.70963365\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm\n_chemical_formula_sum Sm16\n_cell_volume 1084.84176746\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.001816 0.998184 0.185803 1\n Sm Sm2 1 0.489188 0.010812 0.069752 1\n Sm Sm3 1 0.499199 0.500801 0.068586 1\n Sm Sm4 1 0.000289 0.499711 0.185552 1\n Sm Sm5 1 0.245896 0.254104 0.045597 1\n Sm Sm6 1 0.750101 0.249899 0.166231 1\n Sm Sm7 1 0.251939 0.748061 0.207024 1\n Sm Sm8 1 0.745786 0.754214 0.086765 1\n Sm Sm9 1 0.010829 0.989171 0.430240 1\n Sm Sm10 1 0.498213 0.001787 0.314188 1\n Sm Sm11 1 0.499685 0.500315 0.314456 1\n Sm Sm12 1 0.000768 0.499232 0.431420 1\n Sm Sm13 1 0.248061 0.251939 0.292976 1\n Sm Sm14 1 0.754226 0.245774 0.413244 1\n Sm Sm15 1 0.254103 0.745897 0.454396 1\n Sm Sm16 1 0.749900 0.750100 0.333770 1\n", "surface_energy": 0.8689685241014591, "surface_energy_EV_PER_ANG2": 0.05423675179104225, "tasks": { "OUC": 1885, "slab": 1991 } }, { "area_fraction": 0.04326892619910384, "initial_structure": "# generated using pymatgen\ndata_Sm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64896801\n_cell_length_b 12.30869313\n_cell_length_c 29.19174906\n_cell_angle_alpha 107.24477873\n_cell_angle_beta 119.99999905\n_cell_angle_gamma 81.47579160\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm\n_chemical_formula_sum Sm16\n_cell_volume 1084.4199078\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.000000 0.000000 0.098958 1\n Sm Sm2 1 0.000000 0.500000 0.036458 1\n Sm Sm3 1 0.666667 0.250000 0.046875 1\n Sm Sm4 1 0.333333 0.750000 0.026042 1\n Sm Sm5 1 0.000000 0.000000 0.223958 1\n Sm Sm6 1 0.000000 0.500000 0.161458 1\n Sm Sm7 1 0.666667 0.250000 0.171875 1\n Sm Sm8 1 0.333333 0.750000 0.151042 1\n Sm Sm9 1 0.000000 0.000000 0.348958 1\n Sm Sm10 1 0.000000 0.500000 0.286458 1\n Sm Sm11 1 0.666667 0.250000 0.296875 1\n Sm Sm12 1 0.333333 0.750000 0.276042 1\n Sm Sm13 1 0.000000 0.000000 0.473958 1\n Sm Sm14 1 0.000000 0.500000 0.411458 1\n Sm Sm15 1 0.666667 0.250000 0.421875 1\n Sm Sm16 1 0.333333 0.750000 0.401042 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Sm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64896801\n_cell_length_b 12.30869313\n_cell_length_c 29.19174906\n_cell_angle_alpha 107.24477873\n_cell_angle_beta 119.99999905\n_cell_angle_gamma 81.47579160\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm\n_chemical_formula_sum Sm16\n_cell_volume 1084.4199078\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.019775 0.002740 0.104275 1\n Sm Sm2 1 0.013500 0.500946 0.039935 1\n Sm Sm3 1 0.680676 0.251755 0.050627 1\n Sm Sm4 1 0.350969 0.752941 0.030797 1\n Sm Sm5 1 0.002197 0.999123 0.224324 1\n Sm Sm6 1 0.993014 0.498580 0.159404 1\n Sm Sm7 1 0.666504 0.251055 0.172011 1\n Sm Sm8 1 0.324867 0.750581 0.149006 1\n Sm Sm9 1 0.003256 0.002972 0.350101 1\n Sm Sm10 1 0.010675 0.500510 0.289151 1\n Sm Sm11 1 0.673941 0.252102 0.298967 1\n Sm Sm12 1 0.329751 0.749245 0.275145 1\n Sm Sm13 1 0.970586 0.987998 0.465094 1\n Sm Sm14 1 0.993214 0.501389 0.409982 1\n Sm Sm15 1 0.661851 0.248050 0.420499 1\n Sm Sm16 1 0.305227 0.750013 0.394011 1\n", "surface_energy": 0.9228957290599777, "surface_energy_EV_PER_ANG2": 0.05760262333759132, "tasks": { "OUC": 1879, "slab": 2200 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65015392\n_cell_length_b 11.74654200\n_cell_length_c 29.20123136\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99999856\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm\n_chemical_formula_sum Sm11\n_cell_volume 1084.30888732\n_cell_formula_units_Z 11\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.000000 0.000000 0.468750 1\n Sm Sm2 1 0.000000 0.500000 0.468750 1\n Sm Sm3 1 0.333333 0.750000 0.427083 1\n Sm Sm4 1 0.000000 0.000000 0.593750 1\n Sm Sm5 1 0.000000 0.500000 0.593750 1\n Sm Sm6 1 0.666667 0.250000 0.510417 1\n Sm Sm7 1 0.333333 0.750000 0.552083 1\n Sm Sm8 1 0.000000 0.000000 0.718750 1\n Sm Sm9 1 0.000000 0.500000 0.718750 1\n Sm Sm10 1 0.666667 0.250000 0.635417 1\n Sm Sm11 1 0.333333 0.750000 0.677083 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Sm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65015392\n_cell_length_b 11.74654200\n_cell_length_c 29.20123136\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99999856\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm\n_chemical_formula_sum Sm11\n_cell_volume 1084.30888732\n_cell_formula_units_Z 11\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.006773 0.000619 0.470443 1\n Sm Sm2 1 0.006773 0.499381 0.470443 1\n Sm Sm3 1 0.353747 0.750000 0.432187 1\n Sm Sm4 1 0.996059 0.002643 0.592765 1\n Sm Sm5 1 0.996059 0.497357 0.592765 1\n Sm Sm6 1 0.698926 0.250000 0.518482 1\n Sm Sm7 1 0.330674 0.750000 0.551418 1\n Sm Sm8 1 0.973634 0.985187 0.712159 1\n Sm Sm9 1 0.973634 0.514813 0.712159 1\n Sm Sm10 1 0.690251 0.250000 0.641313 1\n Sm Sm11 1 0.306802 0.750000 0.670450 1\n", "surface_energy": 0.9705264810489378, "surface_energy_EV_PER_ANG2": 0.06057550118252497, "tasks": { "OUC": 1881, "slab": 2197 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65015392\n_cell_length_b 23.77495881\n_cell_length_c 25.28900855\n_cell_angle_alpha 97.64069131\n_cell_angle_beta 89.99999856\n_cell_angle_gamma 85.59737715\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm\n_chemical_formula_sum Sm32\n_cell_volume 2168.61786695\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.000000 0.000000 0.231771 1\n Sm Sm2 1 0.500000 0.000000 0.106771 1\n Sm Sm3 1 0.750000 0.500000 0.044271 1\n Sm Sm4 1 0.250000 0.500000 0.169271 1\n Sm Sm5 1 0.875000 0.250000 0.013021 1\n Sm Sm6 1 0.375000 0.250000 0.138021 1\n Sm Sm7 1 0.625000 0.750000 0.075521 1\n Sm Sm8 1 0.125000 0.750000 0.200521 1\n Sm Sm9 1 0.437500 0.125000 0.039062 1\n Sm Sm10 1 0.937500 0.125000 0.164062 1\n Sm Sm11 1 0.187500 0.625000 0.101562 1\n Sm Sm12 1 0.687500 0.625000 0.226562 1\n Sm Sm13 1 0.312499 0.375000 0.236979 1\n Sm Sm14 1 0.812499 0.375000 0.111979 1\n Sm Sm15 1 0.062500 0.875000 0.049479 1\n Sm Sm16 1 0.562500 0.875000 0.174479 1\n Sm Sm17 1 0.000000 0.000000 0.481771 1\n Sm Sm18 1 0.500000 0.000000 0.356771 1\n Sm Sm19 1 0.750000 0.500000 0.294271 1\n Sm Sm20 1 0.250000 0.500000 0.419271 1\n Sm Sm21 1 0.875000 0.250000 0.263021 1\n Sm Sm22 1 0.375000 0.250000 0.388021 1\n Sm Sm23 1 0.625000 0.750000 0.325521 1\n Sm Sm24 1 0.125000 0.750000 0.450521 1\n Sm Sm25 1 0.437500 0.125000 0.289062 1\n Sm Sm26 1 0.937500 0.125000 0.414062 1\n Sm Sm27 1 0.187500 0.625000 0.351562 1\n Sm Sm28 1 0.687500 0.625000 0.476562 1\n Sm Sm29 1 0.312499 0.375000 0.486979 1\n Sm Sm30 1 0.812499 0.375000 0.361979 1\n Sm Sm31 1 0.062500 0.875000 0.299479 1\n Sm Sm32 1 0.562500 0.875000 0.424479 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Sm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65015392\n_cell_length_b 23.77495881\n_cell_length_c 25.28900855\n_cell_angle_alpha 97.64069131\n_cell_angle_beta 89.99999856\n_cell_angle_gamma 85.59737715\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm\n_chemical_formula_sum Sm32\n_cell_volume 2168.61786695\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.999947 0.000105 0.232018 1\n Sm Sm2 1 0.499629 0.000741 0.111154 1\n Sm Sm3 1 0.748753 0.502493 0.051541 1\n Sm Sm4 1 0.249771 0.500458 0.168658 1\n Sm Sm5 1 0.876194 0.247612 0.020836 1\n Sm Sm6 1 0.375170 0.249660 0.137621 1\n Sm Sm7 1 0.624002 0.751996 0.076517 1\n Sm Sm8 1 0.124916 0.750169 0.197971 1\n Sm Sm9 1 0.436833 0.126334 0.041355 1\n Sm Sm10 1 0.937660 0.124680 0.163475 1\n Sm Sm11 1 0.187935 0.624130 0.106685 1\n Sm Sm12 1 0.687050 0.625901 0.226750 1\n Sm Sm13 1 0.312326 0.375345 0.236409 1\n Sm Sm14 1 0.812651 0.374696 0.112423 1\n Sm Sm15 1 0.062040 0.875919 0.053035 1\n Sm Sm16 1 0.562316 0.875368 0.171968 1\n Sm Sm17 1 0.002991 0.994019 0.473580 1\n Sm Sm18 1 0.498902 0.002195 0.358227 1\n Sm Sm19 1 0.749516 0.500967 0.293744 1\n Sm Sm20 1 0.250571 0.498859 0.414215 1\n Sm Sm21 1 0.875426 0.249148 0.263237 1\n Sm Sm22 1 0.373852 0.252296 0.383729 1\n Sm Sm23 1 0.624961 0.750079 0.328088 1\n Sm Sm24 1 0.125944 0.748112 0.449846 1\n Sm Sm25 1 0.436841 0.126318 0.292101 1\n Sm Sm26 1 0.937602 0.124796 0.415493 1\n Sm Sm27 1 0.187612 0.624776 0.354162 1\n Sm Sm28 1 0.688189 0.623622 0.472807 1\n Sm Sm29 1 0.312546 0.374907 0.480399 1\n Sm Sm30 1 0.812591 0.374815 0.362017 1\n Sm Sm31 1 0.062616 0.874768 0.298894 1\n Sm Sm32 1 0.562642 0.874716 0.417709 1\n", "surface_energy": 0.9641290693533116, "surface_energy_EV_PER_ANG2": 0.060176206132569535, "tasks": { "OUC": 2069, "slab": 2215 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.31963000\n_cell_length_b 12.31032830\n_cell_length_c 21.89688300\n_cell_angle_alpha 98.52427242\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.12684927\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm\n_chemical_formula_sum Sm24\n_cell_volume 1626.95384732\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.000000 0.000000 0.156250 1\n Sm Sm2 1 0.500000 0.000000 0.072917 1\n Sm Sm3 1 0.750000 0.500000 0.031250 1\n Sm Sm4 1 0.250000 0.500000 0.114583 1\n Sm Sm5 1 0.041661 0.250000 0.093750 1\n Sm Sm6 1 0.541660 0.250000 0.010417 1\n Sm Sm7 1 0.458340 0.750000 0.135417 1\n Sm Sm8 1 0.958339 0.750000 0.052083 1\n Sm Sm9 1 0.000000 0.000000 0.322917 1\n Sm Sm10 1 0.500000 0.000000 0.239583 1\n Sm Sm11 1 0.750000 0.500000 0.197917 1\n Sm Sm12 1 0.250000 0.500000 0.281250 1\n Sm Sm13 1 0.041661 0.250000 0.260417 1\n Sm Sm14 1 0.541660 0.250000 0.177083 1\n Sm Sm15 1 0.458340 0.750000 0.302083 1\n Sm Sm16 1 0.958339 0.750000 0.218750 1\n Sm Sm17 1 0.000000 0.000000 0.489583 1\n Sm Sm18 1 0.500000 0.000000 0.406250 1\n Sm Sm19 1 0.750000 0.500000 0.364583 1\n Sm Sm20 1 0.250000 0.500000 0.447917 1\n Sm Sm21 1 0.041661 0.250000 0.427083 1\n Sm Sm22 1 0.541660 0.250000 0.343750 1\n Sm Sm23 1 0.458340 0.750000 0.468750 1\n Sm Sm24 1 0.958339 0.750000 0.385417 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Sm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.31963000\n_cell_length_b 12.31032830\n_cell_length_c 21.89688300\n_cell_angle_alpha 98.52427242\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.12684927\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm\n_chemical_formula_sum Sm24\n_cell_volume 1626.95384732\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.985268 0.001883 0.157694 1\n Sm Sm2 1 0.486410 0.998218 0.075156 1\n Sm Sm3 1 0.757031 0.502257 0.036042 1\n Sm Sm4 1 0.249737 0.501833 0.120023 1\n Sm Sm5 1 0.034758 0.252398 0.095113 1\n Sm Sm6 1 0.528022 0.260873 0.018064 1\n Sm Sm7 1 0.474949 0.750658 0.136777 1\n Sm Sm8 1 0.994145 0.749655 0.052915 1\n Sm Sm9 1 0.995134 0.001467 0.324050 1\n Sm Sm10 1 0.493108 0.000622 0.238510 1\n Sm Sm11 1 0.753976 0.498034 0.196634 1\n Sm Sm12 1 0.251844 0.500131 0.282853 1\n Sm Sm13 1 0.029146 0.249748 0.263074 1\n Sm Sm14 1 0.523356 0.249577 0.177003 1\n Sm Sm15 1 0.467755 0.753267 0.303603 1\n Sm Sm16 1 0.973144 0.750332 0.215299 1\n Sm Sm17 1 0.010695 0.971568 0.480118 1\n Sm Sm18 1 0.488498 0.003569 0.404795 1\n Sm Sm19 1 0.747331 0.501294 0.360789 1\n Sm Sm20 1 0.249353 0.506506 0.444481 1\n Sm Sm21 1 0.004219 0.250162 0.428457 1\n Sm Sm22 1 0.525649 0.252403 0.344265 1\n Sm Sm23 1 0.504703 0.748062 0.465655 1\n Sm Sm24 1 0.971770 0.745483 0.378626 1\n", "surface_energy": 0.9944033869415797, "surface_energy_EV_PER_ANG2": 0.062065780499346454, "tasks": { "OUC": 1876, "slab": 2262 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.32031308\n_cell_length_b 12.30869487\n_cell_length_c 21.90026092\n_cell_angle_alpha 107.25001715\n_cell_angle_beta 90.00000728\n_cell_angle_gamma 89.99999639\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm\n_chemical_formula_sum Sm24\n_cell_volume 1627.09266731\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.000000 0.000000 0.145833 1\n Sm Sm2 1 0.500000 0.000000 0.062500 1\n Sm Sm3 1 0.000000 0.500000 0.062500 1\n Sm Sm4 1 0.500000 0.500000 0.145833 1\n Sm Sm5 1 0.333334 0.750000 0.104167 1\n Sm Sm6 1 0.833334 0.750000 0.020833 1\n Sm Sm7 1 0.166666 0.250000 0.104167 1\n Sm Sm8 1 0.666666 0.250000 0.020833 1\n Sm Sm9 1 0.000000 0.000000 0.312500 1\n Sm Sm10 1 0.500000 0.000000 0.229167 1\n Sm Sm11 1 0.000000 0.500000 0.229167 1\n Sm Sm12 1 0.500000 0.500000 0.312500 1\n Sm Sm13 1 0.333334 0.750000 0.270833 1\n Sm Sm14 1 0.833334 0.750000 0.187500 1\n Sm Sm15 1 0.166666 0.250000 0.270833 1\n Sm Sm16 1 0.666666 0.250000 0.187500 1\n Sm Sm17 1 0.000000 0.000000 0.479167 1\n Sm Sm18 1 0.500000 0.000000 0.395833 1\n Sm Sm19 1 0.000000 0.500000 0.395833 1\n Sm Sm20 1 0.500000 0.500000 0.479167 1\n Sm Sm21 1 0.333334 0.750000 0.437500 1\n Sm Sm22 1 0.833334 0.750000 0.354167 1\n Sm Sm23 1 0.166666 0.250000 0.437500 1\n Sm Sm24 1 0.666666 0.250000 0.354167 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Sm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.32031308\n_cell_length_b 12.30869487\n_cell_length_c 21.90026092\n_cell_angle_alpha 107.25001715\n_cell_angle_beta 90.00000728\n_cell_angle_gamma 89.99999639\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm\n_chemical_formula_sum Sm24\n_cell_volume 1627.09266731\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.987857 0.002414 0.149797 1\n Sm Sm2 1 0.477834 0.998763 0.065414 1\n Sm Sm3 1 0.022166 0.498763 0.065414 1\n Sm Sm4 1 0.512143 0.502414 0.149797 1\n Sm Sm5 1 0.337477 0.751617 0.105903 1\n Sm Sm6 1 0.846908 0.760498 0.028226 1\n Sm Sm7 1 0.162523 0.251617 0.105903 1\n Sm Sm8 1 0.653092 0.260498 0.028226 1\n Sm Sm9 1 0.992920 0.001786 0.313689 1\n Sm Sm10 1 0.490120 0.998388 0.227380 1\n Sm Sm11 1 0.009880 0.498388 0.227380 1\n Sm Sm12 1 0.507080 0.501786 0.313689 1\n Sm Sm13 1 0.341528 0.752344 0.273161 1\n Sm Sm14 1 0.849515 0.750024 0.186299 1\n Sm Sm15 1 0.158472 0.252344 0.273161 1\n Sm Sm16 1 0.650485 0.250024 0.186299 1\n Sm Sm17 1 0.982460 0.981717 0.468510 1\n Sm Sm18 1 0.486394 0.003604 0.392947 1\n Sm Sm19 1 0.013606 0.503604 0.392947 1\n Sm Sm20 1 0.517540 0.481717 0.468510 1\n Sm Sm21 1 0.368213 0.751030 0.437828 1\n Sm Sm22 1 0.841343 0.747816 0.350846 1\n Sm Sm23 1 0.131787 0.251030 0.437828 1\n Sm Sm24 1 0.658657 0.247816 0.350846 1\n", "surface_energy": 1.021028932158207, "surface_energy_EV_PER_ANG2": 0.06372761639692238, "tasks": { "OUC": 1882, "slab": 2202 } } ], "weighted_surface_energy": 0.884212825873989, "weighted_surface_energy_EV_PER_ANG2": 0.0551882263134588 }, { "e_above_hull": 0, "material_id": "mp-104", "polymorph": 0, "pretty_formula": "Sb", "shape_factor": 5.52200426531201, "spacegroup": { "number": 166, "symbol": "R-3m" }, "surface_anisotropy": 0.23928848681753573, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58858257\n_cell_length_b 6.34150338\n_cell_length_c 26.26358300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 93.76183860\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb12\n_cell_volume 762.584560007\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.466672 0.266540 0.125000 1\n Sb Sb2 1 0.966672 0.766540 0.041667 1\n Sb Sb3 1 0.533328 0.733460 0.125000 1\n Sb Sb4 1 0.033328 0.233460 0.041667 1\n Sb Sb5 1 0.466672 0.266540 0.291667 1\n Sb Sb6 1 0.966672 0.766540 0.208333 1\n Sb Sb7 1 0.533328 0.733460 0.291667 1\n Sb Sb8 1 0.033328 0.233460 0.208333 1\n Sb Sb9 1 0.466672 0.266540 0.458333 1\n Sb Sb10 1 0.966672 0.766540 0.375000 1\n Sb Sb11 1 0.533328 0.733460 0.458333 1\n Sb Sb12 1 0.033328 0.233460 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58858257\n_cell_length_b 6.34150338\n_cell_length_c 26.26358300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 93.76183860\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb12\n_cell_volume 762.584560007\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.494871 0.269510 0.115990 1\n Sb Sb2 1 0.995767 0.774168 0.045241 1\n Sb Sb3 1 0.505129 0.730490 0.115990 1\n Sb Sb4 1 0.004233 0.225832 0.045241 1\n Sb Sb5 1 0.492450 0.272418 0.286332 1\n Sb Sb6 1 0.992450 0.772418 0.213668 1\n Sb Sb7 1 0.507550 0.727582 0.286332 1\n Sb Sb8 1 0.007550 0.227582 0.213668 1\n Sb Sb9 1 0.495767 0.274168 0.454759 1\n Sb Sb10 1 0.994871 0.769510 0.384010 1\n Sb Sb11 1 0.504233 0.725832 0.454759 1\n Sb Sb12 1 0.005129 0.230490 0.384010 1\n", "surface_energy": 0.3871732110012818, "surface_energy_EV_PER_ANG2": 0.024165452214659905, "tasks": { "OUC": 1760, "slab": 1783 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.49181140\n_cell_length_b 11.57918295\n_cell_length_c 26.26581502\n_cell_angle_alpha 79.07188602\n_cell_angle_beta 89.99958289\n_cell_angle_gamma 90.02974546\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb54\n_cell_volume 3431.70038081\n_cell_formula_units_Z 54\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.066710 0.555496 0.027782 1\n Sb Sb2 1 0.066706 0.222249 0.138867 1\n Sb Sb3 1 0.066663 0.888811 0.083343 1\n Sb Sb4 1 0.933294 0.777751 0.009294 1\n Sb Sb5 1 0.933290 0.444504 0.120379 1\n Sb Sb6 1 0.933337 0.111189 0.064818 1\n Sb Sb7 1 0.733393 0.666638 0.101837 1\n Sb Sb8 1 0.733406 0.333305 0.046297 1\n Sb Sb9 1 0.733438 0.999975 0.157400 1\n Sb Sb10 1 0.599944 0.555523 0.027825 1\n Sb Sb11 1 0.599968 0.222252 0.138921 1\n Sb Sb12 1 0.599961 0.888951 0.083351 1\n Sb Sb13 1 0.400032 0.777748 0.009239 1\n Sb Sb14 1 0.400056 0.444477 0.120336 1\n Sb Sb15 1 0.400039 0.111049 0.064810 1\n Sb Sb16 1 0.266594 0.666695 0.101864 1\n Sb Sb17 1 0.266607 0.333362 0.046323 1\n Sb Sb18 1 0.266562 0.000025 0.157427 1\n Sb Sb19 1 0.066710 0.555496 0.194448 1\n Sb Sb20 1 0.066706 0.222249 0.305534 1\n Sb Sb21 1 0.066663 0.888811 0.250009 1\n Sb Sb22 1 0.933294 0.777751 0.175961 1\n Sb Sb23 1 0.933290 0.444504 0.287046 1\n Sb Sb24 1 0.933337 0.111189 0.231485 1\n Sb Sb25 1 0.733393 0.666638 0.268504 1\n Sb Sb26 1 0.733406 0.333305 0.212964 1\n Sb Sb27 1 0.733438 0.999975 0.324067 1\n Sb Sb28 1 0.599944 0.555523 0.194492 1\n Sb Sb29 1 0.599968 0.222252 0.305588 1\n Sb Sb30 1 0.599961 0.888951 0.250017 1\n Sb Sb31 1 0.400032 0.777748 0.175906 1\n Sb Sb32 1 0.400056 0.444477 0.287002 1\n Sb Sb33 1 0.400039 0.111049 0.231477 1\n Sb Sb34 1 0.266594 0.666695 0.268530 1\n Sb Sb35 1 0.266607 0.333362 0.212990 1\n Sb Sb36 1 0.266562 0.000025 0.324094 1\n Sb Sb37 1 0.066710 0.555496 0.361115 1\n Sb Sb38 1 0.066706 0.222249 0.472200 1\n Sb Sb39 1 0.066663 0.888811 0.416676 1\n Sb Sb40 1 0.933294 0.777751 0.342627 1\n Sb Sb41 1 0.933290 0.444504 0.453712 1\n Sb Sb42 1 0.933337 0.111189 0.398151 1\n Sb Sb43 1 0.733393 0.666638 0.435171 1\n Sb Sb44 1 0.733406 0.333305 0.379631 1\n Sb Sb45 1 0.733438 0.999975 0.490733 1\n Sb Sb46 1 0.599944 0.555523 0.361158 1\n Sb Sb47 1 0.599968 0.222252 0.472255 1\n Sb Sb48 1 0.599961 0.888951 0.416684 1\n Sb Sb49 1 0.400032 0.777748 0.342573 1\n Sb Sb50 1 0.400056 0.444477 0.453669 1\n Sb Sb51 1 0.400039 0.111049 0.398144 1\n Sb Sb52 1 0.266594 0.666695 0.435197 1\n Sb Sb53 1 0.266607 0.333362 0.379657 1\n Sb Sb54 1 0.266562 0.000025 0.490761 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.49181140\n_cell_length_b 11.57918295\n_cell_length_c 26.26581502\n_cell_angle_alpha 79.07188602\n_cell_angle_beta 89.99958289\n_cell_angle_gamma 90.02974546\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb54\n_cell_volume 3431.70038081\n_cell_formula_units_Z 54\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.054429 0.579984 0.029783 1\n Sb Sb2 1 0.073703 0.231235 0.127194 1\n Sb Sb3 1 0.054479 0.890136 0.091207 1\n Sb Sb4 1 0.904146 0.777562 0.024905 1\n Sb Sb5 1 0.911024 0.436636 0.110450 1\n Sb Sb6 1 0.923861 0.105931 0.065904 1\n Sb Sb7 1 0.720144 0.670979 0.101632 1\n Sb Sb8 1 0.734377 0.347942 0.046758 1\n Sb Sb9 1 0.750051 0.010054 0.149065 1\n Sb Sb10 1 0.572303 0.564314 0.032090 1\n Sb Sb11 1 0.598976 0.221105 0.133744 1\n Sb Sb12 1 0.562286 0.874168 0.082337 1\n Sb Sb13 1 0.404786 0.783789 0.012212 1\n Sb Sb14 1 0.399074 0.452039 0.111243 1\n Sb Sb15 1 0.412252 0.120897 0.073835 1\n Sb Sb16 1 0.250567 0.665645 0.092630 1\n Sb Sb17 1 0.259859 0.321960 0.048318 1\n Sb Sb18 1 0.268013 0.002456 0.160882 1\n Sb Sb19 1 0.066128 0.567175 0.195830 1\n Sb Sb20 1 0.077785 0.230505 0.294935 1\n Sb Sb21 1 0.074496 0.894540 0.256210 1\n Sb Sb22 1 0.924112 0.778451 0.185792 1\n Sb Sb23 1 0.928639 0.436334 0.280834 1\n Sb Sb24 1 0.935240 0.103313 0.228503 1\n Sb Sb25 1 0.731362 0.674461 0.271437 1\n Sb Sb26 1 0.737461 0.341671 0.219189 1\n Sb Sb27 1 0.742679 0.999486 0.314296 1\n Sb Sb28 1 0.588369 0.547598 0.205094 1\n Sb Sb29 1 0.600393 0.210747 0.304285 1\n Sb Sb30 1 0.592436 0.883425 0.243844 1\n Sb Sb31 1 0.402225 0.787573 0.172685 1\n Sb Sb32 1 0.399734 0.452413 0.282964 1\n Sb Sb33 1 0.418084 0.120573 0.236925 1\n Sb Sb34 1 0.248616 0.657304 0.262989 1\n Sb Sb35 1 0.266612 0.325189 0.217126 1\n Sb Sb36 1 0.264317 0.990359 0.327331 1\n Sb Sb37 1 0.067713 0.557015 0.366018 1\n Sb Sb38 1 0.094654 0.213124 0.468049 1\n Sb Sb39 1 0.104227 0.903561 0.417554 1\n Sb Sb40 1 0.916677 0.768064 0.350967 1\n Sb Sb41 1 0.932521 0.429842 0.453016 1\n Sb Sb42 1 0.946658 0.106899 0.398471 1\n Sb Sb43 1 0.742853 0.671695 0.434127 1\n Sb Sb44 1 0.755722 0.341361 0.389412 1\n Sb Sb45 1 0.762370 0.000153 0.475143 1\n Sb Sb46 1 0.592851 0.546519 0.372850 1\n Sb Sb47 1 0.612506 0.198183 0.470269 1\n Sb Sb48 1 0.612339 0.887593 0.408746 1\n Sb Sb49 1 0.398648 0.775391 0.339143 1\n Sb Sb50 1 0.406799 0.455695 0.451802 1\n Sb Sb51 1 0.416561 0.111768 0.407530 1\n Sb Sb52 1 0.254384 0.656707 0.426090 1\n Sb Sb53 1 0.267638 0.325288 0.388909 1\n Sb Sb54 1 0.261861 0.993189 0.487790 1\n", "surface_energy": 0.4277823700625628, "surface_energy_EV_PER_ANG2": 0.026700076679599085, "tasks": { "OUC": 1761, "slab": 2921 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37538476\n_cell_length_b 23.37955858\n_cell_length_c 30.33204041\n_cell_angle_alpha 99.31040013\n_cell_angle_beta 89.97792710\n_cell_angle_gamma 84.64185074\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb48\n_cell_volume 3048.16936445\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.266708 0.466639 0.350015 1\n Sb Sb2 1 0.016716 0.966639 0.412512 1\n Sb Sb3 1 0.766708 0.466639 0.475015 1\n Sb Sb4 1 0.516716 0.966639 0.287512 1\n Sb Sb5 1 0.983284 0.033361 0.337488 1\n Sb Sb6 1 0.733292 0.533361 0.399985 1\n Sb Sb7 1 0.483284 0.033361 0.462488 1\n Sb Sb8 1 0.233292 0.533361 0.274985 1\n Sb Sb9 1 0.933505 0.133323 0.266689 1\n Sb Sb10 1 0.683458 0.633273 0.329178 1\n Sb Sb11 1 0.433505 0.133323 0.391689 1\n Sb Sb12 1 0.183458 0.633273 0.454178 1\n Sb Sb13 1 0.400081 0.200021 0.316674 1\n Sb Sb14 1 0.150046 0.700027 0.379172 1\n Sb Sb15 1 0.900081 0.200021 0.441674 1\n Sb Sb16 1 0.650046 0.700027 0.254172 1\n Sb Sb17 1 0.849954 0.299973 0.370828 1\n Sb Sb18 1 0.599919 0.799979 0.433326 1\n Sb Sb19 1 0.349954 0.299973 0.495828 1\n Sb Sb20 1 0.099919 0.799979 0.308326 1\n Sb Sb21 1 0.816542 0.366727 0.295822 1\n Sb Sb22 1 0.566495 0.866677 0.358311 1\n Sb Sb23 1 0.316542 0.366727 0.420822 1\n Sb Sb24 1 0.066495 0.866677 0.483311 1\n Sb Sb25 1 0.266708 0.466639 0.600015 1\n Sb Sb26 1 0.016716 0.966639 0.662512 1\n Sb Sb27 1 0.766708 0.466639 0.725015 1\n Sb Sb28 1 0.516716 0.966639 0.537512 1\n Sb Sb29 1 0.983284 0.033361 0.587488 1\n Sb Sb30 1 0.733292 0.533361 0.649985 1\n Sb Sb31 1 0.483284 0.033361 0.712488 1\n Sb Sb32 1 0.233292 0.533361 0.524985 1\n Sb Sb33 1 0.933505 0.133323 0.516689 1\n Sb Sb34 1 0.683458 0.633273 0.579178 1\n Sb Sb35 1 0.433505 0.133323 0.641689 1\n Sb Sb36 1 0.183458 0.633273 0.704178 1\n Sb Sb37 1 0.400081 0.200021 0.566674 1\n Sb Sb38 1 0.150046 0.700027 0.629172 1\n Sb Sb39 1 0.900081 0.200021 0.691674 1\n Sb Sb40 1 0.650046 0.700027 0.504172 1\n Sb Sb41 1 0.849954 0.299973 0.620828 1\n Sb Sb42 1 0.599919 0.799979 0.683326 1\n Sb Sb43 1 0.349954 0.299973 0.745828 1\n Sb Sb44 1 0.099919 0.799979 0.558326 1\n Sb Sb45 1 0.816542 0.366727 0.545822 1\n Sb Sb46 1 0.566495 0.866677 0.608311 1\n Sb Sb47 1 0.316542 0.366727 0.670822 1\n Sb Sb48 1 0.066495 0.866677 0.733311 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37538476\n_cell_length_b 23.37955858\n_cell_length_c 30.33204041\n_cell_angle_alpha 99.31040013\n_cell_angle_beta 89.97792710\n_cell_angle_gamma 84.64185074\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb48\n_cell_volume 3048.16936445\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.263741 0.470952 0.342854 1\n Sb Sb2 1 0.018959 0.963042 0.403387 1\n Sb Sb3 1 0.766931 0.466675 0.473891 1\n Sb Sb4 1 0.508090 0.983667 0.287133 1\n Sb Sb5 1 0.971468 0.056504 0.330826 1\n Sb Sb6 1 0.724046 0.554180 0.410370 1\n Sb Sb7 1 0.476903 0.046255 0.473069 1\n Sb Sb8 1 0.225599 0.549209 0.276374 1\n Sb Sb9 1 0.931178 0.137294 0.266249 1\n Sb Sb10 1 0.690440 0.618960 0.322258 1\n Sb Sb11 1 0.427166 0.146867 0.391652 1\n Sb Sb12 1 0.188597 0.624542 0.457097 1\n Sb Sb13 1 0.396444 0.206182 0.314660 1\n Sb Sb14 1 0.140537 0.716248 0.387126 1\n Sb Sb15 1 0.900169 0.199965 0.452329 1\n Sb Sb16 1 0.646333 0.704070 0.260329 1\n Sb Sb17 1 0.839922 0.318329 0.362127 1\n Sb Sb18 1 0.606198 0.784783 0.431925 1\n Sb Sb19 1 0.354782 0.290233 0.486664 1\n Sb Sb20 1 0.111778 0.772269 0.306372 1\n Sb Sb21 1 0.799731 0.399390 0.297862 1\n Sb Sb22 1 0.550393 0.900332 0.351972 1\n Sb Sb23 1 0.312611 0.372174 0.419270 1\n Sb Sb24 1 0.055270 0.888614 0.474141 1\n Sb Sb25 1 0.276044 0.445834 0.589600 1\n Sb Sb26 1 0.028822 0.943409 0.669180 1\n Sb Sb27 1 0.774141 0.450811 0.723567 1\n Sb Sb28 1 0.522648 0.953646 0.527007 1\n Sb Sb29 1 0.980879 0.036959 0.596631 1\n Sb Sb30 1 0.736220 0.529072 0.657072 1\n Sb Sb31 1 0.492208 0.016245 0.712859 1\n Sb Sb32 1 0.233301 0.533388 0.526120 1\n Sb Sb33 1 0.944396 0.111373 0.525869 1\n Sb Sb34 1 0.687531 0.627931 0.580760 1\n Sb Sb35 1 0.449436 0.099633 0.648067 1\n Sb Sb36 1 0.200269 0.600604 0.702096 1\n Sb Sb37 1 0.393874 0.215146 0.568030 1\n Sb Sb38 1 0.160185 0.681749 0.637907 1\n Sb Sb39 1 0.888015 0.227792 0.693589 1\n Sb Sb40 1 0.645209 0.709824 0.513307 1\n Sb Sb41 1 0.859489 0.283740 0.612800 1\n Sb Sb42 1 0.603826 0.793826 0.685456 1\n Sb Sb43 1 0.353475 0.295958 0.739652 1\n Sb Sb44 1 0.099898 0.800024 0.547669 1\n Sb Sb45 1 0.811472 0.375455 0.542852 1\n Sb Sb46 1 0.572938 0.853049 0.608424 1\n Sb Sb47 1 0.309389 0.381048 0.677707 1\n Sb Sb48 1 0.069048 0.862749 0.733843 1\n", "surface_energy": 0.42433122219953046, "surface_energy_EV_PER_ANG2": 0.026484672962605975, "tasks": { "OUC": 1874, "slab": 2552 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37714992\n_cell_length_b 11.48460700\n_cell_length_c 26.26289500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 59.99999937\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb18\n_cell_volume 1143.35418576\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.333334 0.933318 0.277778 1\n Sb Sb2 1 0.666666 0.066682 0.333333 1\n Sb Sb3 1 0.000000 0.266651 0.388889 1\n Sb Sb4 1 0.333334 0.400015 0.277778 1\n Sb Sb5 1 0.666666 0.599985 0.333333 1\n Sb Sb6 1 0.000000 0.733349 0.388889 1\n Sb Sb7 1 0.333334 0.933318 0.444444 1\n Sb Sb8 1 0.666666 0.066682 0.500000 1\n Sb Sb9 1 0.000000 0.266651 0.555556 1\n Sb Sb10 1 0.333334 0.400015 0.444444 1\n Sb Sb11 1 0.666666 0.599985 0.500000 1\n Sb Sb12 1 0.000000 0.733349 0.555556 1\n Sb Sb13 1 0.333334 0.933318 0.611111 1\n Sb Sb14 1 0.666666 0.066682 0.666667 1\n Sb Sb15 1 0.000000 0.266651 0.722222 1\n Sb Sb16 1 0.333334 0.400015 0.611111 1\n Sb Sb17 1 0.666666 0.599985 0.666667 1\n Sb Sb18 1 0.000000 0.733349 0.722222 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37714992\n_cell_length_b 11.48460700\n_cell_length_c 26.26289500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 59.99999937\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb18\n_cell_volume 1143.35418576\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.315507 0.919079 0.283720 1\n Sb Sb2 1 0.675811 0.056081 0.330285 1\n Sb Sb3 1 0.000640 0.279479 0.388675 1\n Sb Sb4 1 0.312312 0.419926 0.284787 1\n Sb Sb5 1 0.665352 0.567390 0.333773 1\n Sb Sb6 1 0.989248 0.752472 0.392472 1\n Sb Sb7 1 0.337454 0.915164 0.443071 1\n Sb Sb8 1 0.660609 0.058020 0.502019 1\n Sb Sb9 1 0.990225 0.242316 0.558814 1\n Sb Sb10 1 0.343108 0.424206 0.441186 1\n Sb Sb11 1 0.672679 0.608822 0.497995 1\n Sb Sb12 1 0.995924 0.751284 0.556914 1\n Sb Sb13 1 0.344270 0.914226 0.607465 1\n Sb Sb14 1 0.668072 0.098966 0.666197 1\n Sb Sb15 1 0.021132 0.246574 0.715178 1\n Sb Sb16 1 0.332697 0.386977 0.611323 1\n Sb Sb17 1 0.657133 0.610885 0.669844 1\n Sb Sb18 1 0.017827 0.748132 0.716279 1\n", "surface_energy": 0.46079253843265117, "surface_energy_EV_PER_ANG2": 0.02876040942907386, "tasks": { "OUC": 1774, "slab": 2920 } }, { "area_fraction": 0.007559894548377463, "initial_structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58618620\n_cell_length_b 9.88215139\n_cell_length_c 25.93461332\n_cell_angle_alpha 80.98423647\n_cell_angle_beta 86.29571346\n_cell_angle_gamma 80.23812074\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb18\n_cell_volume 1143.1887299\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.288775 0.614847 0.874077 1\n Sb Sb2 1 0.622108 0.837069 0.985188 1\n Sb Sb3 1 0.955442 0.225958 0.929633 1\n Sb Sb4 1 0.044558 0.940709 0.903701 1\n Sb Sb5 1 0.377892 0.329598 0.848145 1\n Sb Sb6 1 0.711225 0.551820 0.959256 1\n Sb Sb7 1 0.288775 0.781513 0.707410 1\n Sb Sb8 1 0.622108 0.003736 0.818521 1\n Sb Sb9 1 0.955442 0.392625 0.762966 1\n Sb Sb10 1 0.044558 0.107375 0.737034 1\n Sb Sb11 1 0.377892 0.496264 0.681479 1\n Sb Sb12 1 0.711225 0.718487 0.792590 1\n Sb Sb13 1 0.288775 0.948180 0.540744 1\n Sb Sb14 1 0.622108 0.170402 0.651855 1\n Sb Sb15 1 0.955442 0.559291 0.596299 1\n Sb Sb16 1 0.044558 0.274042 0.570367 1\n Sb Sb17 1 0.377892 0.662931 0.514812 1\n Sb Sb18 1 0.711225 0.885153 0.625923 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58618620\n_cell_length_b 9.88215139\n_cell_length_c 25.93461332\n_cell_angle_alpha 80.98423647\n_cell_angle_beta 86.29571346\n_cell_angle_gamma 80.23812074\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb18\n_cell_volume 1143.1887299\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.269747 0.604707 0.884597 1\n Sb Sb2 1 0.583664 0.862773 0.976102 1\n Sb Sb3 1 0.939244 0.220796 0.935368 1\n Sb Sb4 1 0.070996 0.948104 0.905611 1\n Sb Sb5 1 0.422417 0.313931 0.865979 1\n Sb Sb6 1 0.735620 0.578414 0.958505 1\n Sb Sb7 1 0.270044 0.766043 0.712281 1\n Sb Sb8 1 0.579959 0.021397 0.806016 1\n Sb Sb9 1 0.936192 0.386773 0.764296 1\n Sb Sb10 1 0.063960 0.113195 0.735693 1\n Sb Sb11 1 0.420136 0.478601 0.693979 1\n Sb Sb12 1 0.729968 0.733948 0.787714 1\n Sb Sb13 1 0.264367 0.921612 0.541484 1\n Sb Sb14 1 0.577515 0.186088 0.634025 1\n Sb Sb15 1 0.928990 0.551889 0.594398 1\n Sb Sb16 1 0.060663 0.279193 0.564643 1\n Sb Sb17 1 0.416329 0.637219 0.523910 1\n Sb Sb18 1 0.730188 0.895318 0.615400 1\n", "surface_energy": 0.31591320190773087, "surface_energy_EV_PER_ANG2": 0.019717752075197686, "tasks": { "OUC": 1778, "slab": 1784 } }, { "area_fraction": 0.38403666812062465, "initial_structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37714992\n_cell_length_b 4.37714992\n_cell_length_c 22.96921400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999874\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb6\n_cell_volume 381.118134477\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.333333 0.666667 0.466659 1\n Sb Sb2 1 0.666667 0.333333 0.033341 1\n Sb Sb3 1 0.000000 0.000000 0.133326 1\n Sb Sb4 1 0.333333 0.666667 0.200007 1\n Sb Sb5 1 0.666667 0.333333 0.299993 1\n Sb Sb6 1 0.000000 0.000000 0.366674 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37714992\n_cell_length_b 4.37714992\n_cell_length_c 22.96921400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999874\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb6\n_cell_volume 381.118134477\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.333333 0.666667 0.450752 1\n Sb Sb2 1 0.666667 0.333333 0.049248 1\n Sb Sb3 1 0.000000 0.000000 0.115999 1\n Sb Sb4 1 0.333333 0.666667 0.216943 1\n Sb Sb5 1 0.666667 0.333333 0.283057 1\n Sb Sb6 1 0.000000 0.000000 0.384001 1\n", "surface_energy": 0.1604780330526585, "surface_energy_EV_PER_ANG2": 0.010016251458120105, "tasks": { "OUC": 1773, "slab": 1785 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38381990\n_cell_length_b 14.44204312\n_cell_length_c 37.99997771\n_cell_angle_alpha 86.47547302\n_cell_angle_beta 89.94244162\n_cell_angle_gamma 72.42529987\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb36\n_cell_volume 2288.80654532\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.599843 0.900132 0.002766 1\n Sb Sb2 1 0.599843 0.400132 0.252766 1\n Sb Sb3 1 0.933667 0.566774 0.169412 1\n Sb Sb4 1 0.933667 0.066774 0.419412 1\n Sb Sb5 1 0.266665 0.733411 0.086073 1\n Sb Sb6 1 0.266665 0.233411 0.336073 1\n Sb Sb7 1 0.733335 0.766588 0.136149 1\n Sb Sb8 1 0.733335 0.266588 0.386149 1\n Sb Sb9 1 0.066333 0.933226 0.052811 1\n Sb Sb10 1 0.066333 0.433226 0.302811 1\n Sb Sb11 1 0.400157 0.599868 0.219457 1\n Sb Sb12 1 0.400157 0.099868 0.469457 1\n Sb Sb13 1 0.488984 0.011148 0.113866 1\n Sb Sb14 1 0.488984 0.511148 0.363866 1\n Sb Sb15 1 0.822408 0.177899 0.030542 1\n Sb Sb16 1 0.822408 0.677899 0.280542 1\n Sb Sb17 1 0.155687 0.844510 0.197192 1\n Sb Sb18 1 0.155687 0.344510 0.447192 1\n Sb Sb19 1 0.955489 0.044382 0.163919 1\n Sb Sb20 1 0.955489 0.544382 0.413919 1\n Sb Sb21 1 0.288887 0.210986 0.080580 1\n Sb Sb22 1 0.288887 0.710986 0.330580 1\n Sb Sb23 1 0.622221 0.377685 0.497234 1\n Sb Sb24 1 0.622221 0.877685 0.247234 1\n Sb Sb25 1 0.377779 0.122315 0.224988 1\n Sb Sb26 1 0.377779 0.622315 0.474988 1\n Sb Sb27 1 0.711113 0.289014 0.141642 1\n Sb Sb28 1 0.711113 0.789014 0.391642 1\n Sb Sb29 1 0.044511 0.455618 0.058303 1\n Sb Sb30 1 0.044511 0.955618 0.308303 1\n Sb Sb31 1 0.177593 0.322101 0.191681 1\n Sb Sb32 1 0.177593 0.822101 0.441681 1\n Sb Sb33 1 0.511016 0.488852 0.108357 1\n Sb Sb34 1 0.511016 0.988852 0.358357 1\n Sb Sb35 1 0.844313 0.655490 0.025030 1\n Sb Sb36 1 0.844313 0.155490 0.275030 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38381990\n_cell_length_b 14.44204312\n_cell_length_c 37.99997771\n_cell_angle_alpha 86.47547302\n_cell_angle_beta 89.94244162\n_cell_angle_gamma 72.42529987\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb36\n_cell_volume 2288.80654532\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.548368 0.952995 0.005452 1\n Sb Sb2 1 0.621342 0.379346 0.255122 1\n Sb Sb3 1 0.935331 0.565907 0.167821 1\n Sb Sb4 1 0.988776 0.010463 0.423074 1\n Sb Sb5 1 0.253780 0.746376 0.078256 1\n Sb Sb6 1 0.314230 0.184836 0.334880 1\n Sb Sb7 1 0.675468 0.823540 0.135732 1\n Sb Sb8 1 0.746397 0.252508 0.383740 1\n Sb Sb9 1 0.992972 0.008178 0.053281 1\n Sb Sb10 1 0.055757 0.444084 0.306844 1\n Sb Sb11 1 0.378219 0.622584 0.214913 1\n Sb Sb12 1 0.434360 0.064422 0.470697 1\n Sb Sb13 1 0.475096 0.025451 0.116488 1\n Sb Sb14 1 0.545488 0.454312 0.364317 1\n Sb Sb15 1 0.788911 0.213111 0.029315 1\n Sb Sb16 1 0.845705 0.655019 0.284952 1\n Sb Sb17 1 0.165834 0.833621 0.193150 1\n Sb Sb18 1 0.229228 0.269609 0.446820 1\n Sb Sb19 1 0.906965 0.093344 0.165260 1\n Sb Sb20 1 0.968346 0.531190 0.421582 1\n Sb Sb21 1 0.234909 0.266933 0.076923 1\n Sb Sb22 1 0.288818 0.711689 0.332040 1\n Sb Sb23 1 0.673470 0.324940 0.494626 1\n Sb Sb24 1 0.599830 0.898769 0.244927 1\n Sb Sb25 1 0.397158 0.102628 0.225115 1\n Sb Sb26 1 0.473406 0.526282 0.474828 1\n Sb Sb27 1 0.701722 0.300105 0.143544 1\n Sb Sb28 1 0.750271 0.747720 0.402681 1\n Sb Sb29 1 0.029096 0.472243 0.050705 1\n Sb Sb30 1 0.080730 0.919165 0.307816 1\n Sb Sb31 1 0.142533 0.358686 0.192234 1\n Sb Sb32 1 0.192696 0.804980 0.449178 1\n Sb Sb33 1 0.471038 0.529921 0.097111 1\n Sb Sb34 1 0.521123 0.977964 0.356492 1\n Sb Sb35 1 0.748977 0.751474 0.025034 1\n Sb Sb36 1 0.823653 0.175601 0.275052 1\n", "surface_energy": 0.30007132513064033, "surface_energy_EV_PER_ANG2": 0.0187289798529221, "tasks": { "OUC": 2067, "slab": 2367 } }, { "area_fraction": 0.6084034373309979, "initial_structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37802846\n_cell_length_b 4.58543469\n_cell_length_c 21.62053226\n_cell_angle_alpha 92.14933902\n_cell_angle_beta 90.00000786\n_cell_angle_gamma 118.51470334\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb6\n_cell_volume 381.037309965\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.355534 0.711068 0.955558 1\n Sb Sb2 1 0.977799 0.955598 0.877775 1\n Sb Sb3 1 0.688867 0.377735 0.788892 1\n Sb Sb4 1 0.311133 0.622265 0.711108 1\n Sb Sb5 1 0.022201 0.044402 0.622225 1\n Sb Sb6 1 0.644466 0.288932 0.544442 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37802846\n_cell_length_b 4.58543469\n_cell_length_c 21.62053226\n_cell_angle_alpha 92.14933902\n_cell_angle_beta 90.00000786\n_cell_angle_gamma 118.51470334\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb6\n_cell_volume 381.037309965\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.340918 0.681837 0.957504 1\n Sb Sb2 1 0.001739 0.003478 0.888941 1\n Sb Sb3 1 0.669477 0.338954 0.783763 1\n Sb Sb4 1 0.330523 0.661046 0.716237 1\n Sb Sb5 1 0.998261 0.996522 0.611059 1\n Sb Sb6 1 0.659082 0.318163 0.542496 1\n", "surface_energy": 0.2728631241096242, "surface_energy_EV_PER_ANG2": 0.017030777438762693, "tasks": { "OUC": 1762, "slab": 1782 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.58203004\n_cell_length_b 23.38140977\n_cell_length_c 26.26679700\n_cell_angle_alpha 95.37172883\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 80.65735855\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb72\n_cell_volume 4574.04514284\n_cell_formula_units_Z 72\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.683386 0.966643 0.406942 1\n Sb Sb2 1 0.933386 0.466643 0.365276 1\n Sb Sb3 1 0.433386 0.466643 0.281942 1\n Sb Sb4 1 0.183386 0.966643 0.323609 1\n Sb Sb5 1 0.566614 0.533357 0.370835 1\n Sb Sb6 1 0.816614 0.033357 0.329169 1\n Sb Sb7 1 0.316614 0.033357 0.412502 1\n Sb Sb8 1 0.066614 0.533357 0.287502 1\n Sb Sb9 1 0.683386 0.633310 0.295831 1\n Sb Sb10 1 0.933386 0.133310 0.254165 1\n Sb Sb11 1 0.433386 0.133310 0.337498 1\n Sb Sb12 1 0.183386 0.633310 0.379165 1\n Sb Sb13 1 0.816614 0.700023 0.384724 1\n Sb Sb14 1 0.066614 0.200023 0.343058 1\n Sb Sb15 1 0.566614 0.200023 0.259724 1\n Sb Sb16 1 0.316614 0.700023 0.301391 1\n Sb Sb17 1 0.433386 0.799977 0.393054 1\n Sb Sb18 1 0.683386 0.299977 0.351387 1\n Sb Sb19 1 0.183386 0.299977 0.268054 1\n Sb Sb20 1 0.933386 0.799977 0.309720 1\n Sb Sb21 1 0.566614 0.866690 0.315280 1\n Sb Sb22 1 0.816614 0.366690 0.273613 1\n Sb Sb23 1 0.316614 0.366690 0.356946 1\n Sb Sb24 1 0.066614 0.866690 0.398613 1\n Sb Sb25 1 0.683386 0.966643 0.573609 1\n Sb Sb26 1 0.933386 0.466643 0.531942 1\n Sb Sb27 1 0.433386 0.466643 0.448609 1\n Sb Sb28 1 0.183386 0.966643 0.490276 1\n Sb Sb29 1 0.566614 0.533357 0.537502 1\n Sb Sb30 1 0.816614 0.033357 0.495835 1\n Sb Sb31 1 0.316614 0.033357 0.579169 1\n Sb Sb32 1 0.066614 0.533357 0.454169 1\n Sb Sb33 1 0.683386 0.633310 0.462498 1\n Sb Sb34 1 0.933386 0.133310 0.420831 1\n Sb Sb35 1 0.433386 0.133310 0.504165 1\n Sb Sb36 1 0.183386 0.633310 0.545831 1\n Sb Sb37 1 0.816614 0.700023 0.551391 1\n Sb Sb38 1 0.066614 0.200023 0.509724 1\n Sb Sb39 1 0.566614 0.200023 0.426391 1\n Sb Sb40 1 0.316614 0.700023 0.468058 1\n Sb Sb41 1 0.433386 0.799977 0.559720 1\n Sb Sb42 1 0.683386 0.299977 0.518054 1\n Sb Sb43 1 0.183386 0.299977 0.434720 1\n Sb Sb44 1 0.933386 0.799977 0.476387 1\n Sb Sb45 1 0.566614 0.866690 0.481946 1\n Sb Sb46 1 0.816614 0.366690 0.440280 1\n Sb Sb47 1 0.316614 0.366690 0.523613 1\n Sb Sb48 1 0.066614 0.866690 0.565280 1\n Sb Sb49 1 0.683386 0.966643 0.740276 1\n Sb Sb50 1 0.933386 0.466643 0.698609 1\n Sb Sb51 1 0.433386 0.466643 0.615276 1\n Sb Sb52 1 0.183386 0.966643 0.656942 1\n Sb Sb53 1 0.566614 0.533357 0.704169 1\n Sb Sb54 1 0.816614 0.033357 0.662502 1\n Sb Sb55 1 0.316614 0.033357 0.745835 1\n Sb Sb56 1 0.066614 0.533357 0.620835 1\n Sb Sb57 1 0.683386 0.633310 0.629165 1\n Sb Sb58 1 0.933386 0.133310 0.587498 1\n Sb Sb59 1 0.433386 0.133310 0.670831 1\n Sb Sb60 1 0.183386 0.633310 0.712498 1\n Sb Sb61 1 0.816614 0.700023 0.718058 1\n Sb Sb62 1 0.066614 0.200023 0.676391 1\n Sb Sb63 1 0.566614 0.200023 0.593058 1\n Sb Sb64 1 0.316614 0.700023 0.634724 1\n Sb Sb65 1 0.433386 0.799977 0.726387 1\n Sb Sb66 1 0.683386 0.299977 0.684720 1\n Sb Sb67 1 0.183386 0.299977 0.601387 1\n Sb Sb68 1 0.933386 0.799977 0.643054 1\n Sb Sb69 1 0.566614 0.866690 0.648613 1\n Sb Sb70 1 0.816614 0.366690 0.606946 1\n Sb Sb71 1 0.316614 0.366690 0.690280 1\n Sb Sb72 1 0.066614 0.866690 0.731946 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.58203004\n_cell_length_b 23.38140977\n_cell_length_c 26.26679700\n_cell_angle_alpha 95.37172883\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 80.65735855\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb72\n_cell_volume 4574.04514284\n_cell_formula_units_Z 72\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.661153 0.951271 0.405563 1\n Sb Sb2 1 0.930010 0.463296 0.356975 1\n Sb Sb3 1 0.426352 0.463609 0.285632 1\n Sb Sb4 1 0.174812 0.968279 0.324436 1\n Sb Sb5 1 0.582614 0.540800 0.361054 1\n Sb Sb6 1 0.844595 0.050609 0.332951 1\n Sb Sb7 1 0.325084 0.028549 0.411924 1\n Sb Sb8 1 0.083609 0.536505 0.290636 1\n Sb Sb9 1 0.664374 0.630041 0.295386 1\n Sb Sb10 1 0.963538 0.134705 0.268778 1\n Sb Sb11 1 0.449020 0.141154 0.339237 1\n Sb Sb12 1 0.166899 0.629339 0.369545 1\n Sb Sb13 1 0.822922 0.708351 0.371042 1\n Sb Sb14 1 0.104669 0.216534 0.345873 1\n Sb Sb15 1 0.618981 0.206422 0.269564 1\n Sb Sb16 1 0.321568 0.702464 0.304980 1\n Sb Sb17 1 0.409160 0.796415 0.386300 1\n Sb Sb18 1 0.696677 0.300774 0.347804 1\n Sb Sb19 1 0.190274 0.299279 0.274824 1\n Sb Sb20 1 0.914674 0.798263 0.308530 1\n Sb Sb21 1 0.567594 0.866494 0.319166 1\n Sb Sb22 1 0.845086 0.371301 0.278087 1\n Sb Sb23 1 0.342976 0.374848 0.352617 1\n Sb Sb24 1 0.068133 0.878856 0.387199 1\n Sb Sb25 1 0.658572 0.967204 0.569858 1\n Sb Sb26 1 0.932605 0.466495 0.528128 1\n Sb Sb27 1 0.432611 0.462225 0.456725 1\n Sb Sb28 1 0.157552 0.958913 0.487682 1\n Sb Sb29 1 0.585457 0.540084 0.534081 1\n Sb Sb30 1 0.816087 0.033276 0.491116 1\n Sb Sb31 1 0.318064 0.042367 0.575996 1\n Sb Sb32 1 0.087012 0.536634 0.459835 1\n Sb Sb33 1 0.664281 0.626362 0.465767 1\n Sb Sb34 1 0.931831 0.124651 0.423862 1\n Sb Sb35 1 0.433497 0.133446 0.508803 1\n Sb Sb36 1 0.163454 0.630429 0.540496 1\n Sb Sb37 1 0.816706 0.704197 0.543262 1\n Sb Sb38 1 0.091703 0.207828 0.512319 1\n Sb Sb39 1 0.591181 0.199770 0.430159 1\n Sb Sb40 1 0.317590 0.700354 0.471949 1\n Sb Sb41 1 0.396697 0.793132 0.553449 1\n Sb Sb42 1 0.695887 0.300497 0.518123 1\n Sb Sb43 1 0.194732 0.301380 0.445144 1\n Sb Sb44 1 0.897202 0.790965 0.474725 1\n Sb Sb45 1 0.553899 0.866171 0.481991 1\n Sb Sb46 1 0.852658 0.373834 0.446594 1\n Sb Sb47 1 0.351851 0.375448 0.525225 1\n Sb Sb48 1 0.054432 0.865498 0.554565 1\n Sb Sb49 1 0.630668 0.960168 0.730635 1\n Sb Sb50 1 0.928480 0.464142 0.695139 1\n Sb Sb51 1 0.427297 0.458329 0.628638 1\n Sb Sb52 1 0.145257 0.949975 0.653910 1\n Sb Sb53 1 0.585258 0.536468 0.704509 1\n Sb Sb54 1 0.800842 0.025373 0.660973 1\n Sb Sb55 1 0.286410 0.031916 0.731002 1\n Sb Sb56 1 0.083026 0.537273 0.630523 1\n Sb Sb57 1 0.667514 0.625675 0.638891 1\n Sb Sb58 1 0.925968 0.138158 0.588156 1\n Sb Sb59 1 0.405857 0.116022 0.667100 1\n Sb Sb60 1 0.166743 0.630127 0.709570 1\n Sb Sb61 1 0.823919 0.702974 0.714169 1\n Sb Sb62 1 0.076075 0.198654 0.675576 1\n Sb Sb63 1 0.589506 0.215290 0.594381 1\n Sb Sb64 1 0.320257 0.703351 0.643444 1\n Sb Sb65 1 0.404816 0.795373 0.722457 1\n Sb Sb66 1 0.682708 0.300072 0.680738 1\n Sb Sb67 1 0.183002 0.287944 0.612747 1\n Sb Sb68 1 0.906599 0.791627 0.647047 1\n Sb Sb69 1 0.552728 0.865637 0.652542 1\n Sb Sb70 1 0.841550 0.370178 0.613737 1\n Sb Sb71 1 0.335926 0.368639 0.691362 1\n Sb Sb72 1 0.059256 0.867315 0.724796 1\n", "surface_energy": 0.35992216737880495, "surface_energy_EV_PER_ANG2": 0.022464575775519083, "tasks": { "OUC": 1781, "slab": 2541 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.58215079\n_cell_length_b 12.29587644\n_cell_length_c 26.25377500\n_cell_angle_alpha 100.24925254\n_cell_angle_beta 79.11167704\n_cell_angle_gamma 74.38459242\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb54\n_cell_volume 3431.02804197\n_cell_formula_units_Z 54\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.800017 0.933301 0.261107 1\n Sb Sb2 1 0.133350 0.933301 0.316663 1\n Sb Sb3 1 0.466684 0.933301 0.372218 1\n Sb Sb4 1 0.866650 0.066699 0.350004 1\n Sb Sb5 1 0.199983 0.066699 0.405560 1\n Sb Sb6 1 0.533316 0.066699 0.294449 1\n Sb Sb7 1 0.911128 0.266634 0.279625 1\n Sb Sb8 1 0.244462 0.266634 0.335181 1\n Sb Sb9 1 0.577795 0.266634 0.390737 1\n Sb Sb10 1 0.977761 0.400032 0.368523 1\n Sb Sb11 1 0.311094 0.400032 0.257412 1\n Sb Sb12 1 0.644427 0.400032 0.312967 1\n Sb Sb13 1 0.688906 0.599968 0.409255 1\n Sb Sb14 1 0.022239 0.599968 0.298144 1\n Sb Sb15 1 0.355573 0.599968 0.353700 1\n Sb Sb16 1 0.755538 0.733366 0.331486 1\n Sb Sb17 1 0.088872 0.733366 0.387041 1\n Sb Sb18 1 0.422205 0.733366 0.275930 1\n Sb Sb19 1 0.800017 0.933301 0.427774 1\n Sb Sb20 1 0.133350 0.933301 0.483329 1\n Sb Sb21 1 0.466684 0.933301 0.538885 1\n Sb Sb22 1 0.866650 0.066699 0.516671 1\n Sb Sb23 1 0.199983 0.066699 0.572226 1\n Sb Sb24 1 0.533316 0.066699 0.461115 1\n Sb Sb25 1 0.911128 0.266634 0.446292 1\n Sb Sb26 1 0.244462 0.266634 0.501848 1\n Sb Sb27 1 0.577795 0.266634 0.557403 1\n Sb Sb28 1 0.977761 0.400032 0.535189 1\n Sb Sb29 1 0.311094 0.400032 0.424078 1\n Sb Sb30 1 0.644427 0.400032 0.479634 1\n Sb Sb31 1 0.688906 0.599968 0.575922 1\n Sb Sb32 1 0.022239 0.599968 0.464811 1\n Sb Sb33 1 0.355573 0.599968 0.520366 1\n Sb Sb34 1 0.755538 0.733366 0.498152 1\n Sb Sb35 1 0.088872 0.733366 0.553708 1\n Sb Sb36 1 0.422205 0.733366 0.442597 1\n Sb Sb37 1 0.800017 0.933301 0.594440 1\n Sb Sb38 1 0.133350 0.933301 0.649996 1\n Sb Sb39 1 0.466684 0.933301 0.705551 1\n Sb Sb40 1 0.866650 0.066699 0.683337 1\n Sb Sb41 1 0.199983 0.066699 0.738893 1\n Sb Sb42 1 0.533316 0.066699 0.627782 1\n Sb Sb43 1 0.911128 0.266634 0.612959 1\n Sb Sb44 1 0.244462 0.266634 0.668514 1\n Sb Sb45 1 0.577795 0.266634 0.724070 1\n Sb Sb46 1 0.977761 0.400032 0.701856 1\n Sb Sb47 1 0.311094 0.400032 0.590745 1\n Sb Sb48 1 0.644427 0.400032 0.646300 1\n Sb Sb49 1 0.688906 0.599968 0.742588 1\n Sb Sb50 1 0.022239 0.599968 0.631477 1\n Sb Sb51 1 0.355573 0.599968 0.687033 1\n Sb Sb52 1 0.755538 0.733366 0.664819 1\n Sb Sb53 1 0.088872 0.733366 0.720374 1\n Sb Sb54 1 0.422205 0.733366 0.609263 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.58215079\n_cell_length_b 12.29587644\n_cell_length_c 26.25377500\n_cell_angle_alpha 100.24925254\n_cell_angle_beta 79.11167704\n_cell_angle_gamma 74.38459242\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb54\n_cell_volume 3431.02804197\n_cell_formula_units_Z 54\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.792638 0.933884 0.272085 1\n Sb Sb2 1 0.136086 0.914998 0.318084 1\n Sb Sb3 1 0.457956 0.914984 0.365571 1\n Sb Sb4 1 0.865819 0.083827 0.352480 1\n Sb Sb5 1 0.190865 0.061573 0.404483 1\n Sb Sb6 1 0.538221 0.070787 0.302089 1\n Sb Sb7 1 0.900970 0.265869 0.290721 1\n Sb Sb8 1 0.245953 0.298270 0.329456 1\n Sb Sb9 1 0.577925 0.249426 0.386978 1\n Sb Sb10 1 0.978307 0.427891 0.366491 1\n Sb Sb11 1 0.295799 0.454376 0.265105 1\n Sb Sb12 1 0.650959 0.406913 0.323788 1\n Sb Sb13 1 0.685345 0.590665 0.412050 1\n Sb Sb14 1 0.017216 0.600901 0.303468 1\n Sb Sb15 1 0.350434 0.611153 0.345929 1\n Sb Sb16 1 0.751188 0.766822 0.338194 1\n Sb Sb17 1 0.081293 0.757025 0.385580 1\n Sb Sb18 1 0.412573 0.760554 0.279774 1\n Sb Sb19 1 0.794027 0.922803 0.428437 1\n Sb Sb20 1 0.127077 0.923756 0.483804 1\n Sb Sb21 1 0.467239 0.920959 0.532668 1\n Sb Sb22 1 0.872923 0.076244 0.516196 1\n Sb Sb23 1 0.205973 0.077197 0.571563 1\n Sb Sb24 1 0.532761 0.079041 0.467332 1\n Sb Sb25 1 0.909044 0.262043 0.448873 1\n Sb Sb26 1 0.243028 0.262435 0.497070 1\n Sb Sb27 1 0.571348 0.250506 0.550880 1\n Sb Sb28 1 0.984064 0.410743 0.530778 1\n Sb Sb29 1 0.316458 0.403182 0.424205 1\n Sb Sb30 1 0.648291 0.406704 0.482462 1\n Sb Sb31 1 0.683542 0.596818 0.575795 1\n Sb Sb32 1 0.015936 0.589257 0.469222 1\n Sb Sb33 1 0.351709 0.593296 0.517538 1\n Sb Sb34 1 0.756972 0.737565 0.502930 1\n Sb Sb35 1 0.090956 0.737957 0.551127 1\n Sb Sb36 1 0.428652 0.749494 0.449120 1\n Sb Sb37 1 0.809135 0.938427 0.595517 1\n Sb Sb38 1 0.134181 0.916173 0.647520 1\n Sb Sb39 1 0.461779 0.929213 0.697911 1\n Sb Sb40 1 0.863914 0.085002 0.681916 1\n Sb Sb41 1 0.207362 0.066116 0.727915 1\n Sb Sb42 1 0.542044 0.085016 0.634429 1\n Sb Sb43 1 0.918707 0.242975 0.614420 1\n Sb Sb44 1 0.248812 0.233178 0.661806 1\n Sb Sb45 1 0.587427 0.239446 0.720226 1\n Sb Sb46 1 0.982784 0.399099 0.696532 1\n Sb Sb47 1 0.314655 0.409335 0.587950 1\n Sb Sb48 1 0.649566 0.388847 0.654071 1\n Sb Sb49 1 0.704201 0.545624 0.734895 1\n Sb Sb50 1 0.021693 0.572109 0.633509 1\n Sb Sb51 1 0.349041 0.593087 0.676212 1\n Sb Sb52 1 0.754047 0.701730 0.670544 1\n Sb Sb53 1 0.099030 0.734131 0.709278 1\n Sb Sb54 1 0.422075 0.750574 0.613022 1\n", "surface_energy": 0.47594121381271776, "surface_energy_EV_PER_ANG2": 0.029705915421251564, "tasks": { "OUC": 1779, "slab": 2510 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.58149804\n_cell_length_b 12.28989032\n_cell_length_c 26.25929700\n_cell_angle_alpha 100.25647804\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 72.02325521\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb36\n_cell_volume 2286.14646811\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.700089 0.933253 0.411104 1\n Sb Sb2 1 0.200089 0.933253 0.327771 1\n Sb Sb3 1 0.799911 0.066747 0.338896 1\n Sb Sb4 1 0.299911 0.066747 0.255562 1\n Sb Sb5 1 0.866756 0.266586 0.272216 1\n Sb Sb6 1 0.366756 0.266586 0.355549 1\n Sb Sb7 1 0.966577 0.400080 0.366673 1\n Sb Sb8 1 0.466577 0.400080 0.283340 1\n Sb Sb9 1 0.533423 0.599920 0.383327 1\n Sb Sb10 1 0.033423 0.599920 0.299993 1\n Sb Sb11 1 0.633244 0.733414 0.311118 1\n Sb Sb12 1 0.133244 0.733414 0.394451 1\n Sb Sb13 1 0.700089 0.933253 0.577771 1\n Sb Sb14 1 0.200089 0.933253 0.494438 1\n Sb Sb15 1 0.799911 0.066747 0.505562 1\n Sb Sb16 1 0.299911 0.066747 0.422229 1\n Sb Sb17 1 0.866756 0.266586 0.438882 1\n Sb Sb18 1 0.366756 0.266586 0.522216 1\n Sb Sb19 1 0.966577 0.400080 0.533340 1\n Sb Sb20 1 0.466577 0.400080 0.450007 1\n Sb Sb21 1 0.533423 0.599920 0.549993 1\n Sb Sb22 1 0.033423 0.599920 0.466660 1\n Sb Sb23 1 0.633244 0.733414 0.477784 1\n Sb Sb24 1 0.133244 0.733414 0.561118 1\n Sb Sb25 1 0.700089 0.933253 0.744438 1\n Sb Sb26 1 0.200089 0.933253 0.661104 1\n Sb Sb27 1 0.799911 0.066747 0.672229 1\n Sb Sb28 1 0.299911 0.066747 0.588896 1\n Sb Sb29 1 0.866756 0.266586 0.605549 1\n Sb Sb30 1 0.366756 0.266586 0.688882 1\n Sb Sb31 1 0.966577 0.400080 0.700007 1\n Sb Sb32 1 0.466577 0.400080 0.616673 1\n Sb Sb33 1 0.533423 0.599920 0.716660 1\n Sb Sb34 1 0.033423 0.599920 0.633327 1\n Sb Sb35 1 0.633244 0.733414 0.644451 1\n Sb Sb36 1 0.133244 0.733414 0.727784 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.58149804\n_cell_length_b 12.28989032\n_cell_length_c 26.25929700\n_cell_angle_alpha 100.25647804\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 72.02325521\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb36\n_cell_volume 2286.14646811\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.686732 0.915444 0.406845 1\n Sb Sb2 1 0.187547 0.967013 0.323088 1\n Sb Sb3 1 0.797598 0.104432 0.338900 1\n Sb Sb4 1 0.293381 0.112092 0.263159 1\n Sb Sb5 1 0.868983 0.267888 0.277914 1\n Sb Sb6 1 0.354945 0.274301 0.349909 1\n Sb Sb7 1 0.953254 0.420573 0.367145 1\n Sb Sb8 1 0.464292 0.418377 0.288091 1\n Sb Sb9 1 0.517921 0.582499 0.378458 1\n Sb Sb10 1 0.999994 0.595663 0.306865 1\n Sb Sb11 1 0.620469 0.740225 0.319561 1\n Sb Sb12 1 0.121974 0.736191 0.395544 1\n Sb Sb13 1 0.697537 0.929931 0.574874 1\n Sb Sb14 1 0.191371 0.927728 0.493843 1\n Sb Sb15 1 0.808662 0.072279 0.506164 1\n Sb Sb16 1 0.302447 0.070073 0.425125 1\n Sb Sb17 1 0.850235 0.258860 0.438822 1\n Sb Sb18 1 0.363508 0.246849 0.519680 1\n Sb Sb19 1 0.981342 0.392331 0.532946 1\n Sb Sb20 1 0.468765 0.411647 0.458116 1\n Sb Sb21 1 0.531183 0.588321 0.541867 1\n Sb Sb22 1 0.018669 0.607695 0.467064 1\n Sb Sb23 1 0.636486 0.753151 0.480324 1\n Sb Sb24 1 0.149747 0.741162 0.561187 1\n Sb Sb25 1 0.706607 0.887913 0.736829 1\n Sb Sb26 1 0.202398 0.895551 0.661108 1\n Sb Sb27 1 0.812433 0.033005 0.676908 1\n Sb Sb28 1 0.313267 0.084560 0.593165 1\n Sb Sb29 1 0.878015 0.263816 0.604455 1\n Sb Sb30 1 0.379532 0.259780 0.680443 1\n Sb Sb31 1 0.000021 0.404331 0.693137 1\n Sb Sb32 1 0.482065 0.417492 0.621536 1\n Sb Sb33 1 0.535749 0.581624 0.711901 1\n Sb Sb34 1 0.046742 0.579418 0.632858 1\n Sb Sb35 1 0.645080 0.725698 0.650076 1\n Sb Sb36 1 0.131049 0.732085 0.722094 1\n", "surface_energy": 0.43980221185182256, "surface_energy_EV_PER_ANG2": 0.027450296230262076, "tasks": { "OUC": 1873, "slab": 2261 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.57865189\n_cell_length_b 12.29056239\n_cell_length_c 26.26660444\n_cell_angle_alpha 110.86635511\n_cell_angle_beta 89.99999381\n_cell_angle_gamma 89.99108938\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb36\n_cell_volume 2286.16137962\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.333176 0.066729 0.011121 1\n Sb Sb2 1 0.833176 0.066729 0.094455 1\n Sb Sb3 1 0.166824 0.933271 0.072212 1\n Sb Sb4 1 0.666824 0.933271 0.155545 1\n Sb Sb5 1 0.999843 0.733396 0.122233 1\n Sb Sb6 1 0.499843 0.733396 0.038899 1\n Sb Sb7 1 0.333490 0.599938 0.099990 1\n Sb Sb8 1 0.833490 0.599938 0.016656 1\n Sb Sb9 1 0.166510 0.400062 0.150010 1\n Sb Sb10 1 0.666510 0.400062 0.066677 1\n Sb Sb11 1 0.000157 0.266604 0.044434 1\n Sb Sb12 1 0.500157 0.266604 0.127767 1\n Sb Sb13 1 0.333176 0.066729 0.177788 1\n Sb Sb14 1 0.833176 0.066729 0.261121 1\n Sb Sb15 1 0.166824 0.933271 0.238879 1\n Sb Sb16 1 0.666824 0.933271 0.322212 1\n Sb Sb17 1 0.999843 0.733396 0.288899 1\n Sb Sb18 1 0.499843 0.733396 0.205566 1\n Sb Sb19 1 0.333490 0.599938 0.266656 1\n Sb Sb20 1 0.833490 0.599938 0.183323 1\n Sb Sb21 1 0.166510 0.400062 0.316677 1\n Sb Sb22 1 0.666510 0.400062 0.233344 1\n Sb Sb23 1 0.000157 0.266604 0.211101 1\n Sb Sb24 1 0.500157 0.266604 0.294434 1\n Sb Sb25 1 0.333176 0.066729 0.344455 1\n Sb Sb26 1 0.833176 0.066729 0.427788 1\n Sb Sb27 1 0.166824 0.933271 0.405545 1\n Sb Sb28 1 0.666824 0.933271 0.488879 1\n Sb Sb29 1 0.999843 0.733396 0.455566 1\n Sb Sb30 1 0.499843 0.733396 0.372233 1\n Sb Sb31 1 0.333490 0.599938 0.433323 1\n Sb Sb32 1 0.833490 0.599938 0.349990 1\n Sb Sb33 1 0.166510 0.400062 0.483344 1\n Sb Sb34 1 0.666510 0.400062 0.400010 1\n Sb Sb35 1 0.000157 0.266604 0.377767 1\n Sb Sb36 1 0.500157 0.266604 0.461101 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.57865189\n_cell_length_b 12.29056239\n_cell_length_c 26.26660444\n_cell_angle_alpha 110.86635511\n_cell_angle_beta 89.99999381\n_cell_angle_gamma 89.99108938\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb36\n_cell_volume 2286.16137962\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.352516 0.108869 0.025253 1\n Sb Sb2 1 0.847981 0.106642 0.102455 1\n Sb Sb3 1 0.173647 0.961825 0.072798 1\n Sb Sb4 1 0.658764 0.924481 0.151734 1\n Sb Sb5 1 0.001598 0.734689 0.124175 1\n Sb Sb6 1 0.515567 0.747442 0.047081 1\n Sb Sb7 1 0.332564 0.600702 0.096824 1\n Sb Sb8 1 0.816622 0.602326 0.023791 1\n Sb Sb9 1 0.161827 0.405408 0.153853 1\n Sb Sb10 1 0.693817 0.414454 0.067372 1\n Sb Sb11 1 0.014402 0.251914 0.047091 1\n Sb Sb12 1 0.494875 0.276126 0.126561 1\n Sb Sb13 1 0.342302 0.069748 0.178413 1\n Sb Sb14 1 0.838691 0.066826 0.262630 1\n Sb Sb15 1 0.161309 0.933174 0.237370 1\n Sb Sb16 1 0.657698 0.930252 0.321587 1\n Sb Sb17 1 0.017350 0.736264 0.289698 1\n Sb Sb18 1 0.498960 0.733674 0.200579 1\n Sb Sb19 1 0.329281 0.588978 0.259627 1\n Sb Sb20 1 0.816799 0.581069 0.173459 1\n Sb Sb21 1 0.183201 0.418931 0.326541 1\n Sb Sb22 1 0.670719 0.411022 0.240373 1\n Sb Sb23 1 0.982650 0.263736 0.210302 1\n Sb Sb24 1 0.501040 0.266326 0.299421 1\n Sb Sb25 1 0.341236 0.075519 0.348266 1\n Sb Sb26 1 0.826353 0.038175 0.427202 1\n Sb Sb27 1 0.152019 0.893358 0.397545 1\n Sb Sb28 1 0.647484 0.891131 0.474747 1\n Sb Sb29 1 0.985598 0.748086 0.452909 1\n Sb Sb30 1 0.505125 0.723874 0.373439 1\n Sb Sb31 1 0.306183 0.585546 0.432628 1\n Sb Sb32 1 0.838173 0.594592 0.346147 1\n Sb Sb33 1 0.183378 0.397674 0.476209 1\n Sb Sb34 1 0.667436 0.399298 0.403176 1\n Sb Sb35 1 0.998402 0.265311 0.375825 1\n Sb Sb36 1 0.484433 0.252558 0.452919 1\n", "surface_energy": 0.4452555264897177, "surface_energy_EV_PER_ANG2": 0.027790665373965885, "tasks": { "OUC": 1780, "slab": 1793 } } ], "weighted_surface_energy": 0.23002858224212722, "weighted_surface_energy_EV_PER_ANG2": 0.01435725549761677 }, { "cohesive_energy": NaN, "e_above_hull": 0, "material_id": "mp-144", "polymorph": 0, "pretty_formula": "Ho", "shape_factor": 4.98477456200255, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.02640347488709539, "surfaces": [ { "area_fraction": 0.11666312101549053, "initial_structure": "# generated using pymatgen\ndata_Ho\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.58544000\n_cell_length_b 6.25336200\n_cell_length_c 28.88315700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho\n_chemical_formula_sum Ho20\n_cell_volume 1008.82450284\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.250000 0.333307 0.281250 1\n Ho Ho2 1 0.250000 0.833307 0.218750 1\n Ho Ho3 1 0.750000 0.666693 0.281250 1\n Ho Ho4 1 0.750000 0.166693 0.218750 1\n Ho Ho5 1 0.250000 0.333307 0.406250 1\n Ho Ho6 1 0.250000 0.833307 0.343750 1\n Ho Ho7 1 0.750000 0.666693 0.406250 1\n Ho Ho8 1 0.750000 0.166693 0.343750 1\n Ho Ho9 1 0.250000 0.333307 0.531250 1\n Ho Ho10 1 0.250000 0.833307 0.468750 1\n Ho Ho11 1 0.750000 0.666693 0.531250 1\n Ho Ho12 1 0.750000 0.166693 0.468750 1\n Ho Ho13 1 0.250000 0.333307 0.656250 1\n Ho Ho14 1 0.250000 0.833307 0.593750 1\n Ho Ho15 1 0.750000 0.666693 0.656250 1\n Ho Ho16 1 0.750000 0.166693 0.593750 1\n Ho Ho17 1 0.250000 0.333307 0.781250 1\n Ho Ho18 1 0.250000 0.833307 0.718750 1\n Ho Ho19 1 0.750000 0.666693 0.781250 1\n Ho Ho20 1 0.750000 0.166693 0.718750 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Ho\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.58544000\n_cell_length_b 6.25336200\n_cell_length_c 28.88315700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho\n_chemical_formula_sum Ho20\n_cell_volume 1008.82450284\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.250000 0.325700 0.283139 1\n Ho Ho2 1 0.250000 0.818663 0.222213 1\n Ho Ho3 1 0.750000 0.674300 0.283139 1\n Ho Ho4 1 0.750000 0.181337 0.222213 1\n Ho Ho5 1 0.250000 0.332736 0.406353 1\n Ho Ho6 1 0.250000 0.831435 0.342674 1\n Ho Ho7 1 0.750000 0.667264 0.406353 1\n Ho Ho8 1 0.750000 0.168565 0.342674 1\n Ho Ho9 1 0.250000 0.334084 0.531197 1\n Ho Ho10 1 0.250000 0.834084 0.468803 1\n Ho Ho11 1 0.750000 0.665916 0.531197 1\n Ho Ho12 1 0.750000 0.165916 0.468803 1\n Ho Ho13 1 0.250000 0.331435 0.657326 1\n Ho Ho14 1 0.250000 0.832736 0.593647 1\n Ho Ho15 1 0.750000 0.668565 0.657326 1\n Ho Ho16 1 0.750000 0.167264 0.593647 1\n Ho Ho17 1 0.250000 0.318663 0.777787 1\n Ho Ho18 1 0.250000 0.825700 0.716861 1\n Ho Ho19 1 0.750000 0.681337 0.777787 1\n Ho Ho20 1 0.750000 0.174300 0.716861 1\n", "surface_energy": 1.0169608350292598, "surface_energy_EV_PER_ANG2": 0.06347370573373386, "tasks": { "OUC": 1923, "slab": 2128 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ho\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.58745100\n_cell_length_b 9.55298474\n_cell_length_c 21.65832000\n_cell_angle_alpha 79.10956405\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho\n_chemical_formula_sum Ho18\n_cell_volume 1135.23235223\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.250000 0.555549 0.287038 1\n Ho Ho2 1 0.250000 0.222215 0.398149 1\n Ho Ho3 1 0.250000 0.888882 0.342593 1\n Ho Ho4 1 0.750000 0.777785 0.268518 1\n Ho Ho5 1 0.750000 0.444451 0.379629 1\n Ho Ho6 1 0.750000 0.111118 0.324073 1\n Ho Ho7 1 0.250000 0.555549 0.453704 1\n Ho Ho8 1 0.250000 0.222215 0.564815 1\n Ho Ho9 1 0.250000 0.888882 0.509260 1\n Ho Ho10 1 0.750000 0.777785 0.435185 1\n Ho Ho11 1 0.750000 0.444451 0.546296 1\n Ho Ho12 1 0.750000 0.111118 0.490740 1\n Ho Ho13 1 0.250000 0.555549 0.620371 1\n Ho Ho14 1 0.250000 0.222215 0.731482 1\n Ho Ho15 1 0.250000 0.888882 0.675927 1\n Ho Ho16 1 0.750000 0.777785 0.601851 1\n Ho Ho17 1 0.750000 0.444451 0.712962 1\n Ho Ho18 1 0.750000 0.111118 0.657407 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Ho\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.58745100\n_cell_length_b 9.55298474\n_cell_length_c 21.65832000\n_cell_angle_alpha 79.10956405\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho\n_chemical_formula_sum Ho18\n_cell_volume 1135.23235223\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.250000 0.530172 0.295214 1\n Ho Ho2 1 0.250000 0.215327 0.404219 1\n Ho Ho3 1 0.250000 0.878065 0.343455 1\n Ho Ho4 1 0.750000 0.764212 0.274685 1\n Ho Ho5 1 0.750000 0.443944 0.384135 1\n Ho Ho6 1 0.750000 0.122191 0.323995 1\n Ho Ho7 1 0.250000 0.554310 0.452120 1\n Ho Ho8 1 0.250000 0.215510 0.568527 1\n Ho Ho9 1 0.250000 0.888196 0.508082 1\n Ho Ho10 1 0.750000 0.784490 0.431473 1\n Ho Ho11 1 0.750000 0.445690 0.547880 1\n Ho Ho12 1 0.750000 0.111804 0.491918 1\n Ho Ho13 1 0.250000 0.556056 0.615865 1\n Ho Ho14 1 0.250000 0.235788 0.725315 1\n Ho Ho15 1 0.250000 0.877809 0.676005 1\n Ho Ho16 1 0.750000 0.784673 0.595781 1\n Ho Ho17 1 0.750000 0.469828 0.704786 1\n Ho Ho18 1 0.750000 0.121935 0.656545 1\n", "surface_energy": 1.0388646210259627, "surface_energy_EV_PER_ANG2": 0.06484083258751225, "tasks": { "OUC": 2092, "slab": 2126 } }, { "area_fraction": 0.0002282936347128561, "initial_structure": "# generated using pymatgen\ndata_Ho\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.54228697\n_cell_length_b 6.65263619\n_cell_length_c 28.85978000\n_cell_angle_alpha 105.73158884\n_cell_angle_beta 79.10407227\n_cell_angle_gamma 65.81974990\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho\n_chemical_formula_sum Ho24\n_cell_volume 1511.85599635\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.861094 0.749988 0.347222 1\n Ho Ho2 1 0.194427 0.749988 0.263889 1\n Ho Ho3 1 0.527761 0.749988 0.305556 1\n Ho Ho4 1 0.805573 0.250012 0.319444 1\n Ho Ho5 1 0.138906 0.250012 0.361111 1\n Ho Ho6 1 0.472239 0.250012 0.277777 1\n Ho Ho7 1 0.861094 0.749988 0.472222 1\n Ho Ho8 1 0.194427 0.749988 0.388889 1\n Ho Ho9 1 0.527761 0.749988 0.430556 1\n Ho Ho10 1 0.805573 0.250012 0.444444 1\n Ho Ho11 1 0.138906 0.250012 0.486111 1\n Ho Ho12 1 0.472239 0.250012 0.402777 1\n Ho Ho13 1 0.861094 0.749988 0.597222 1\n Ho Ho14 1 0.194427 0.749988 0.513889 1\n Ho Ho15 1 0.527761 0.749988 0.555556 1\n Ho Ho16 1 0.805573 0.250012 0.569444 1\n Ho Ho17 1 0.138906 0.250012 0.611111 1\n Ho Ho18 1 0.472239 0.250012 0.527777 1\n Ho Ho19 1 0.861094 0.749988 0.722222 1\n Ho Ho20 1 0.194427 0.749988 0.638889 1\n Ho Ho21 1 0.527761 0.749988 0.680556 1\n Ho Ho22 1 0.805573 0.250012 0.694444 1\n Ho Ho23 1 0.138906 0.250012 0.736111 1\n Ho Ho24 1 0.472239 0.250012 0.652777 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Ho\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.54228697\n_cell_length_b 6.65263619\n_cell_length_c 28.85978000\n_cell_angle_alpha 105.73158884\n_cell_angle_beta 79.10407227\n_cell_angle_gamma 65.81974990\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho\n_chemical_formula_sum Ho24\n_cell_volume 1511.85599635\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.876828 0.727534 0.343353 1\n Ho Ho2 1 0.195945 0.803895 0.272805 1\n Ho Ho3 1 0.515942 0.746434 0.310079 1\n Ho Ho4 1 0.792434 0.250020 0.323955 1\n Ho Ho5 1 0.135107 0.260831 0.367659 1\n Ho Ho6 1 0.432532 0.263971 0.283353 1\n Ho Ho7 1 0.858372 0.748994 0.473179 1\n Ho Ho8 1 0.193950 0.753582 0.389375 1\n Ho Ho9 1 0.534174 0.746336 0.430032 1\n Ho Ho10 1 0.805864 0.240531 0.442681 1\n Ho Ho11 1 0.140121 0.250746 0.486696 1\n Ho Ho12 1 0.474507 0.240204 0.400791 1\n Ho Ho13 1 0.858826 0.759796 0.599208 1\n Ho Ho14 1 0.193212 0.749254 0.513304 1\n Ho Ho15 1 0.527470 0.759469 0.557319 1\n Ho Ho16 1 0.799160 0.253664 0.569968 1\n Ho Ho17 1 0.139383 0.246418 0.610625 1\n Ho Ho18 1 0.474961 0.251006 0.526820 1\n Ho Ho19 1 0.900801 0.736029 0.716646 1\n Ho Ho20 1 0.198225 0.739169 0.632341 1\n Ho Ho21 1 0.540900 0.749980 0.676045 1\n Ho Ho22 1 0.817392 0.253566 0.689921 1\n Ho Ho23 1 0.137388 0.196105 0.727195 1\n Ho Ho24 1 0.456505 0.272466 0.656646 1\n", "surface_energy": 1.0984111164128323, "surface_energy_EV_PER_ANG2": 0.06855743267226631, "tasks": { "OUC": 2093, "slab": 2472 } }, { "area_fraction": 0.03802355427798875, "initial_structure": "# generated using pymatgen\ndata_Ho\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.25299790\n_cell_length_b 6.65230462\n_cell_length_c 24.37062349\n_cell_angle_alpha 84.43474929\n_cell_angle_beta 89.99999642\n_cell_angle_gamma 89.99999676\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho\n_chemical_formula_sum Ho16\n_cell_volume 1008.96272129\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.666689 0.312500 0.531250 1\n Ho Ho2 1 0.666689 0.812500 0.281250 1\n Ho Ho3 1 0.666689 0.562500 0.656250 1\n Ho Ho4 1 0.666689 0.062500 0.406250 1\n Ho Ho5 1 0.166689 0.437500 0.593750 1\n Ho Ho6 1 0.166689 0.937500 0.343750 1\n Ho Ho7 1 0.166689 0.687500 0.718750 1\n Ho Ho8 1 0.166689 0.187500 0.468750 1\n Ho Ho9 1 0.833311 0.812500 0.531250 1\n Ho Ho10 1 0.833311 0.312500 0.281250 1\n Ho Ho11 1 0.833311 0.062500 0.656250 1\n Ho Ho12 1 0.833311 0.562500 0.406250 1\n Ho Ho13 1 0.333311 0.937500 0.593750 1\n Ho Ho14 1 0.333311 0.437500 0.343750 1\n Ho Ho15 1 0.333311 0.187500 0.718750 1\n Ho Ho16 1 0.333311 0.687500 0.468750 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Ho\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.25299790\n_cell_length_b 6.65230462\n_cell_length_c 24.37062349\n_cell_angle_alpha 84.43474929\n_cell_angle_beta 89.99999642\n_cell_angle_gamma 89.99999676\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho\n_chemical_formula_sum Ho16\n_cell_volume 1008.96272129\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.667379 0.317786 0.531748 1\n Ho Ho2 1 0.663873 0.819552 0.289434 1\n Ho Ho3 1 0.658914 0.566430 0.654576 1\n Ho Ho4 1 0.666811 0.058508 0.406459 1\n Ho Ho5 1 0.166811 0.441492 0.593541 1\n Ho Ho6 1 0.158914 0.933570 0.345424 1\n Ho Ho7 1 0.163873 0.680448 0.710566 1\n Ho Ho8 1 0.167379 0.182214 0.468252 1\n Ho Ho9 1 0.832621 0.817786 0.531748 1\n Ho Ho10 1 0.836127 0.319552 0.289434 1\n Ho Ho11 1 0.841086 0.066430 0.654576 1\n Ho Ho12 1 0.833189 0.558508 0.406459 1\n Ho Ho13 1 0.333189 0.941492 0.593541 1\n Ho Ho14 1 0.341086 0.433570 0.345424 1\n Ho Ho15 1 0.336127 0.180448 0.710566 1\n Ho Ho16 1 0.332621 0.682214 0.468252 1\n", "surface_energy": 1.0910766844462625, "surface_energy_EV_PER_ANG2": 0.06809965341436917, "tasks": { "OUC": 2183, "slab": 2792 } }, { "area_fraction": 0.14554403133536967, "initial_structure": "# generated using pymatgen\ndata_Ho\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61019201\n_cell_length_b 5.58566300\n_cell_length_c 28.88153674\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99999410\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho\n_chemical_formula_sum Ho8\n_cell_volume 504.377826837\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.666667 0.750000 0.041667 1\n Ho Ho2 1 0.333333 0.250000 0.083333 1\n Ho Ho3 1 0.666667 0.750000 0.166667 1\n Ho Ho4 1 0.333333 0.250000 0.208333 1\n Ho Ho5 1 0.666667 0.750000 0.291667 1\n Ho Ho6 1 0.333333 0.250000 0.333333 1\n Ho Ho7 1 0.666667 0.750000 0.416667 1\n Ho Ho8 1 0.333333 0.250000 0.458333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Ho\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61019201\n_cell_length_b 5.58566300\n_cell_length_c 28.88153674\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.99999410\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho\n_chemical_formula_sum Ho8\n_cell_volume 504.377826837\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.681601 0.750000 0.045401 1\n Ho Ho2 1 0.354676 0.250000 0.088669 1\n Ho Ho3 1 0.657357 0.750000 0.164339 1\n Ho Ho4 1 0.329543 0.250000 0.207385 1\n Ho Ho5 1 0.670457 0.750000 0.292615 1\n Ho Ho6 1 0.342643 0.250000 0.335661 1\n Ho Ho7 1 0.645324 0.750000 0.411331 1\n Ho Ho8 1 0.318399 0.250000 0.454599 1\n", "surface_energy": 0.9718016542998293, "surface_energy_EV_PER_ANG2": 0.0606550912403705, "tasks": { "OUC": 1924, "slab": 2009 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ho\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.65143107\n_cell_length_b 8.38385034\n_cell_length_c 20.85665391\n_cell_angle_alpha 86.17032959\n_cell_angle_beta 87.86601636\n_cell_angle_gamma 77.91087990\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho\n_chemical_formula_sum Ho18\n_cell_volume 1134.40808733\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.949067 0.638894 0.662037 1\n Ho Ho2 1 0.337956 0.305561 0.606481 1\n Ho Ho3 1 0.560179 0.972227 0.717592 1\n Ho Ho4 1 0.050932 0.027773 0.671297 1\n Ho Ho5 1 0.439822 0.694439 0.615741 1\n Ho Ho6 1 0.662044 0.361106 0.726852 1\n Ho Ho7 1 0.115734 0.638894 0.495370 1\n Ho Ho8 1 0.504623 0.305561 0.439814 1\n Ho Ho9 1 0.726845 0.972227 0.550925 1\n Ho Ho10 1 0.217599 0.027773 0.504630 1\n Ho Ho11 1 0.606489 0.694439 0.449075 1\n Ho Ho12 1 0.828711 0.361106 0.560186 1\n Ho Ho13 1 0.282401 0.638894 0.328703 1\n Ho Ho14 1 0.671289 0.305561 0.273148 1\n Ho Ho15 1 0.893512 0.972227 0.384259 1\n Ho Ho16 1 0.384266 0.027773 0.337964 1\n Ho Ho17 1 0.773155 0.694439 0.282408 1\n Ho Ho18 1 0.995377 0.361106 0.393519 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Ho\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.65143107\n_cell_length_b 8.38385034\n_cell_length_c 20.85665391\n_cell_angle_alpha 86.17032959\n_cell_angle_beta 87.86601636\n_cell_angle_gamma 77.91087990\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho\n_chemical_formula_sum Ho18\n_cell_volume 1134.40808733\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.969142 0.635060 0.663293 1\n Ho Ho2 1 0.335568 0.304754 0.600044 1\n Ho Ho3 1 0.560916 0.967502 0.709781 1\n Ho Ho4 1 0.040522 0.050093 0.670307 1\n Ho Ho5 1 0.446024 0.700732 0.610255 1\n Ho Ho6 1 0.600157 0.383230 0.716953 1\n Ho Ho7 1 0.114380 0.640261 0.494042 1\n Ho Ho8 1 0.511288 0.299074 0.437618 1\n Ho Ho9 1 0.737231 0.971260 0.553428 1\n Ho Ho10 1 0.218951 0.026403 0.505964 1\n Ho Ho11 1 0.596098 0.695385 0.446567 1\n Ho Ho12 1 0.822037 0.367587 0.562383 1\n Ho Ho13 1 0.292814 0.616576 0.329687 1\n Ho Ho14 1 0.733170 0.283456 0.283048 1\n Ho Ho15 1 0.887339 0.965929 0.389747 1\n Ho Ho16 1 0.364182 0.031587 0.336712 1\n Ho Ho17 1 0.772415 0.699167 0.290218 1\n Ho Ho18 1 0.997769 0.361943 0.399955 1\n", "surface_energy": 1.0819323476749403, "surface_energy_EV_PER_ANG2": 0.06752890877862677, "tasks": { "OUC": 2186, "slab": 2506 } }, { "area_fraction": 0.08537764993115951, "initial_structure": "# generated using pymatgen\ndata_Ho\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61020144\n_cell_length_b 3.61020144\n_cell_length_c 22.34250400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99998977\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho\n_chemical_formula_sum Ho4\n_cell_volume 252.188565569\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.333333 0.666667 0.187500 1\n Ho Ho2 1 0.666667 0.333333 0.062500 1\n Ho Ho3 1 0.333333 0.666667 0.437500 1\n Ho Ho4 1 0.666667 0.333333 0.312500 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Ho\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61020144\n_cell_length_b 3.61020144\n_cell_length_c 22.34250400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99998977\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho\n_chemical_formula_sum Ho4\n_cell_volume 252.188565569\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.333333 0.666667 0.186108 1\n Ho Ho2 1 0.666667 0.333333 0.063473 1\n Ho Ho3 1 0.333333 0.666667 0.436527 1\n Ho Ho4 1 0.666667 0.333333 0.313892 1\n", "surface_energy": 1.0241108324642494, "surface_energy_EV_PER_ANG2": 0.0639199734930743, "tasks": { "OUC": 1926, "slab": 2007 } }, { "area_fraction": 0.26125291670412865, "initial_structure": "# generated using pymatgen\ndata_Ho\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.60924537\n_cell_length_b 6.65291608\n_cell_length_c 31.25970492\n_cell_angle_alpha 118.02550742\n_cell_angle_beta 89.99998904\n_cell_angle_gamma 74.26116865\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho\n_chemical_formula_sum Ho12\n_cell_volume 630.532865198\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.125000 0.750000 0.258331 1\n Ho Ho2 1 0.625000 0.750000 0.358331 1\n Ho Ho3 1 0.875000 0.250000 0.241669 1\n Ho Ho4 1 0.375000 0.250000 0.341669 1\n Ho Ho5 1 0.125000 0.750000 0.458331 1\n Ho Ho6 1 0.625000 0.750000 0.558331 1\n Ho Ho7 1 0.875000 0.250000 0.441669 1\n Ho Ho8 1 0.375000 0.250000 0.541669 1\n Ho Ho9 1 0.125000 0.750000 0.658331 1\n Ho Ho10 1 0.625000 0.750000 0.758331 1\n Ho Ho11 1 0.875000 0.250000 0.641669 1\n Ho Ho12 1 0.375000 0.250000 0.741669 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Ho\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.60924537\n_cell_length_b 6.65291608\n_cell_length_c 31.25970492\n_cell_angle_alpha 118.02550742\n_cell_angle_beta 89.99998904\n_cell_angle_gamma 74.26116865\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho\n_chemical_formula_sum Ho12\n_cell_volume 630.532865198\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.124991 0.750018 0.262170 1\n Ho Ho2 1 0.624623 0.750754 0.358541 1\n Ho Ho3 1 0.868821 0.262358 0.247351 1\n Ho Ho4 1 0.377370 0.245260 0.340573 1\n Ho Ho5 1 0.124236 0.751528 0.458551 1\n Ho Ho6 1 0.626395 0.747210 0.558193 1\n Ho Ho7 1 0.873605 0.252790 0.441807 1\n Ho Ho8 1 0.375764 0.248472 0.541449 1\n Ho Ho9 1 0.122630 0.754740 0.659427 1\n Ho Ho10 1 0.631179 0.737642 0.752649 1\n Ho Ho11 1 0.875377 0.249246 0.641459 1\n Ho Ho12 1 0.375009 0.249982 0.737830 1\n", "surface_energy": 1.0073393641635322, "surface_energy_EV_PER_ANG2": 0.06287318072881633, "tasks": { "OUC": 1928, "slab": 2127 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ho\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.25222300\n_cell_length_b 11.74214971\n_cell_length_c 21.65685700\n_cell_angle_alpha 98.84126307\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.55995021\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho\n_chemical_formula_sum Ho24\n_cell_volume 1512.93898983\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.729189 0.875000 0.406250 1\n Ho Ho2 1 0.979189 0.375000 0.364583 1\n Ho Ho3 1 0.479189 0.375000 0.281250 1\n Ho Ho4 1 0.229189 0.875000 0.322917 1\n Ho Ho5 1 0.520811 0.625000 0.385417 1\n Ho Ho6 1 0.770811 0.125000 0.343750 1\n Ho Ho7 1 0.270811 0.125000 0.260417 1\n Ho Ho8 1 0.020811 0.625000 0.302083 1\n Ho Ho9 1 0.729189 0.875000 0.572917 1\n Ho Ho10 1 0.979189 0.375000 0.531250 1\n Ho Ho11 1 0.479189 0.375000 0.447917 1\n Ho Ho12 1 0.229189 0.875000 0.489583 1\n Ho Ho13 1 0.520811 0.625000 0.552083 1\n Ho Ho14 1 0.770811 0.125000 0.510417 1\n Ho Ho15 1 0.270811 0.125000 0.427083 1\n Ho Ho16 1 0.020811 0.625000 0.468750 1\n Ho Ho17 1 0.729189 0.875000 0.739583 1\n Ho Ho18 1 0.979189 0.375000 0.697917 1\n Ho Ho19 1 0.479189 0.375000 0.614583 1\n Ho Ho20 1 0.229189 0.875000 0.656250 1\n Ho Ho21 1 0.520811 0.625000 0.718750 1\n Ho Ho22 1 0.770811 0.125000 0.677083 1\n Ho Ho23 1 0.270811 0.125000 0.593750 1\n Ho Ho24 1 0.020811 0.625000 0.635417 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Ho\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.25222300\n_cell_length_b 11.74214971\n_cell_length_c 21.65685700\n_cell_angle_alpha 98.84126307\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.55995021\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho\n_chemical_formula_sum Ho24\n_cell_volume 1512.93898983\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.735882 0.874114 0.408206 1\n Ho Ho2 1 0.979808 0.377816 0.370479 1\n Ho Ho3 1 0.498801 0.384729 0.286721 1\n Ho Ho4 1 0.254834 0.870672 0.325456 1\n Ho Ho5 1 0.509905 0.625874 0.390500 1\n Ho Ho6 1 0.771061 0.123054 0.343748 1\n Ho Ho7 1 0.248724 0.150260 0.269513 1\n Ho Ho8 1 0.993743 0.618581 0.305647 1\n Ho Ho9 1 0.733156 0.877097 0.574513 1\n Ho Ho10 1 0.980326 0.374399 0.532461 1\n Ho Ho11 1 0.481331 0.372286 0.446136 1\n Ho Ho12 1 0.230505 0.875669 0.489152 1\n Ho Ho13 1 0.518669 0.627714 0.553864 1\n Ho Ho14 1 0.769495 0.124331 0.510848 1\n Ho Ho15 1 0.266844 0.122903 0.425487 1\n Ho Ho16 1 0.019674 0.625601 0.467539 1\n Ho Ho17 1 0.751276 0.849740 0.730487 1\n Ho Ho18 1 0.006257 0.381419 0.694353 1\n Ho Ho19 1 0.490095 0.374126 0.609500 1\n Ho Ho20 1 0.228939 0.876946 0.656252 1\n Ho Ho21 1 0.501199 0.615271 0.713279 1\n Ho Ho22 1 0.745166 0.129328 0.674544 1\n Ho Ho23 1 0.264118 0.125886 0.591794 1\n Ho Ho24 1 0.020192 0.622184 0.629521 1\n", "surface_energy": 1.0919302027382856, "surface_energy_EV_PER_ANG2": 0.06815292583847848, "tasks": { "OUC": 1925, "slab": 2447 } }, { "area_fraction": 0.1105841153832519, "initial_structure": "# generated using pymatgen\ndata_Ho\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.60948104\n_cell_length_b 11.74215708\n_cell_length_c 25.00887915\n_cell_angle_alpha 105.44003171\n_cell_angle_beta 89.99998969\n_cell_angle_gamma 81.15873942\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho\n_chemical_formula_sum Ho16\n_cell_volume 1008.62755955\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.312500 0.375000 0.338547 1\n Ho Ho2 1 0.062500 0.875000 0.401047 1\n Ho Ho3 1 0.812500 0.375000 0.463547 1\n Ho Ho4 1 0.562500 0.875000 0.276047 1\n Ho Ho5 1 0.937500 0.125000 0.348953 1\n Ho Ho6 1 0.687500 0.625000 0.411453 1\n Ho Ho7 1 0.437500 0.125000 0.473953 1\n Ho Ho8 1 0.187500 0.625000 0.286453 1\n Ho Ho9 1 0.312500 0.375000 0.588547 1\n Ho Ho10 1 0.062500 0.875000 0.651047 1\n Ho Ho11 1 0.812500 0.375000 0.713547 1\n Ho Ho12 1 0.562500 0.875000 0.526047 1\n Ho Ho13 1 0.937500 0.125000 0.598953 1\n Ho Ho14 1 0.687500 0.625000 0.661453 1\n Ho Ho15 1 0.437500 0.125000 0.723953 1\n Ho Ho16 1 0.187500 0.625000 0.536453 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Ho\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.60948104\n_cell_length_b 11.74215708\n_cell_length_c 25.00887915\n_cell_angle_alpha 105.44003171\n_cell_angle_beta 89.99998969\n_cell_angle_gamma 81.15873942\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho\n_chemical_formula_sum Ho16\n_cell_volume 1008.62755955\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.313813 0.372374 0.340103 1\n Ho Ho2 1 0.063049 0.873902 0.399576 1\n Ho Ho3 1 0.813136 0.373728 0.462748 1\n Ho Ho4 1 0.559107 0.881786 0.281528 1\n Ho Ho5 1 0.938115 0.123769 0.356360 1\n Ho Ho6 1 0.690219 0.619562 0.408586 1\n Ho Ho7 1 0.437503 0.124994 0.473363 1\n Ho Ho8 1 0.182034 0.635932 0.291507 1\n Ho Ho9 1 0.309781 0.380438 0.591414 1\n Ho Ho10 1 0.061885 0.876231 0.643640 1\n Ho Ho11 1 0.817966 0.364068 0.708493 1\n Ho Ho12 1 0.562497 0.875006 0.526637 1\n Ho Ho13 1 0.936951 0.126098 0.600424 1\n Ho Ho14 1 0.686187 0.627626 0.659897 1\n Ho Ho15 1 0.440893 0.118214 0.718472 1\n Ho Ho16 1 0.186864 0.626272 0.537252 1\n", "surface_energy": 1.0020273754693778, "surface_energy_EV_PER_ANG2": 0.06254163245712308, "tasks": { "OUC": 1930, "slab": 2214 } }, { "area_fraction": 0.24232631771789814, "initial_structure": "# generated using pymatgen\ndata_Ho\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.60795775\n_cell_length_b 9.12897802\n_cell_length_c 33.54302013\n_cell_angle_alpha 95.90668475\n_cell_angle_beta 89.99999728\n_cell_angle_gamma 66.72028853\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho\n_chemical_formula_sum Ho16\n_cell_volume 1008.47051468\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.958351 0.041649 0.145838 1\n Ho Ho2 1 0.208351 0.291649 0.083338 1\n Ho Ho3 1 0.708351 0.791649 0.208338 1\n Ho Ho4 1 0.458351 0.541649 0.020838 1\n Ho Ho5 1 0.791649 0.708351 0.104162 1\n Ho Ho6 1 0.041649 0.958351 0.041662 1\n Ho Ho7 1 0.541649 0.458351 0.166662 1\n Ho Ho8 1 0.291649 0.208351 0.229162 1\n Ho Ho9 1 0.958351 0.041649 0.395838 1\n Ho Ho10 1 0.208351 0.291649 0.333338 1\n Ho Ho11 1 0.708351 0.791649 0.458338 1\n Ho Ho12 1 0.458351 0.541649 0.270838 1\n Ho Ho13 1 0.791649 0.708351 0.354162 1\n Ho Ho14 1 0.041649 0.958351 0.291662 1\n Ho Ho15 1 0.541649 0.458351 0.416662 1\n Ho Ho16 1 0.291649 0.208351 0.479162 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Ho\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.60795775\n_cell_length_b 9.12897802\n_cell_length_c 33.54302013\n_cell_angle_alpha 95.90668475\n_cell_angle_beta 89.99999728\n_cell_angle_gamma 66.72028853\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho\n_chemical_formula_sum Ho16\n_cell_volume 1008.47051468\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.962828 0.037172 0.145238 1\n Ho Ho2 1 0.211627 0.288373 0.087233 1\n Ho Ho3 1 0.707948 0.792052 0.208505 1\n Ho Ho4 1 0.486243 0.513757 0.026044 1\n Ho Ho5 1 0.793401 0.706599 0.101668 1\n Ho Ho6 1 0.044066 0.955934 0.042467 1\n Ho Ho7 1 0.538648 0.461352 0.167356 1\n Ho Ho8 1 0.290611 0.209389 0.228823 1\n Ho Ho9 1 0.956599 0.043401 0.398332 1\n Ho Ho10 1 0.211352 0.288648 0.332644 1\n Ho Ho11 1 0.705934 0.794066 0.457533 1\n Ho Ho12 1 0.459389 0.540611 0.271177 1\n Ho Ho13 1 0.787172 0.712828 0.354762 1\n Ho Ho14 1 0.042052 0.957948 0.291495 1\n Ho Ho15 1 0.538373 0.461627 0.412767 1\n Ho Ho16 1 0.263757 0.236243 0.473956 1\n", "surface_energy": 1.0426728140041297, "surface_energy_EV_PER_ANG2": 0.0650785213087957, "tasks": { "OUC": 1931, "slab": 2015 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ho\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.25129700\n_cell_length_b 6.65246169\n_cell_length_c 28.87379100\n_cell_angle_alpha 105.73984175\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 61.97553864\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho\n_chemical_formula_sum Ho20\n_cell_volume 1008.67804001\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.791684 0.750000 0.296875 1\n Ho Ho2 1 0.291684 0.750000 0.234375 1\n Ho Ho3 1 0.708316 0.250000 0.265625 1\n Ho Ho4 1 0.208316 0.250000 0.203125 1\n Ho Ho5 1 0.791684 0.750000 0.421875 1\n Ho Ho6 1 0.291684 0.750000 0.359375 1\n Ho Ho7 1 0.708316 0.250000 0.390625 1\n Ho Ho8 1 0.208316 0.250000 0.328125 1\n Ho Ho9 1 0.791684 0.750000 0.546875 1\n Ho Ho10 1 0.291684 0.750000 0.484375 1\n Ho Ho11 1 0.708316 0.250000 0.515625 1\n Ho Ho12 1 0.208316 0.250000 0.453125 1\n Ho Ho13 1 0.791684 0.750000 0.671875 1\n Ho Ho14 1 0.291684 0.750000 0.609375 1\n Ho Ho15 1 0.708316 0.250000 0.640625 1\n Ho Ho16 1 0.208316 0.250000 0.578125 1\n Ho Ho17 1 0.791684 0.750000 0.796875 1\n Ho Ho18 1 0.291684 0.750000 0.734375 1\n Ho Ho19 1 0.708316 0.250000 0.765625 1\n Ho Ho20 1 0.208316 0.250000 0.703125 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Ho\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.25129700\n_cell_length_b 6.65246169\n_cell_length_c 28.87379100\n_cell_angle_alpha 105.73984175\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 61.97553864\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho\n_chemical_formula_sum Ho20\n_cell_volume 1008.67804001\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.788197 0.756535 0.302160 1\n Ho Ho2 1 0.325550 0.750086 0.238216 1\n Ho Ho3 1 0.713345 0.225621 0.264132 1\n Ho Ho4 1 0.157024 0.300308 0.211033 1\n Ho Ho5 1 0.792445 0.751848 0.423034 1\n Ho Ho6 1 0.301598 0.738511 0.357640 1\n Ho Ho7 1 0.713487 0.249273 0.390841 1\n Ho Ho8 1 0.202431 0.249064 0.327668 1\n Ho Ho9 1 0.789693 0.752477 0.547058 1\n Ho Ho10 1 0.292837 0.747606 0.483748 1\n Ho Ho11 1 0.707163 0.252394 0.516252 1\n Ho Ho12 1 0.210307 0.247523 0.452942 1\n Ho Ho13 1 0.797569 0.750936 0.672332 1\n Ho Ho14 1 0.286513 0.750727 0.609159 1\n Ho Ho15 1 0.698402 0.261489 0.642360 1\n Ho Ho16 1 0.207555 0.248152 0.576966 1\n Ho Ho17 1 0.842976 0.699692 0.788967 1\n Ho Ho18 1 0.286655 0.774379 0.735868 1\n Ho Ho19 1 0.674450 0.249914 0.761784 1\n Ho Ho20 1 0.211803 0.243465 0.697840 1\n", "surface_energy": 1.1263657623828451, "surface_energy_EV_PER_ANG2": 0.07030222451780503, "tasks": { "OUC": 2181, "slab": 2234 } } ], "weighted_surface_energy": 1.0159010268405853, "weighted_surface_energy_EV_PER_ANG2": 0.06340755770641067 }, { "e_above_hull": 0, "material_id": "mp-146", "polymorph": 0, "pretty_formula": "V", "shape_factor": 4.964428811067183, "spacegroup": { "number": 229, "symbol": "Im-3m" }, "surface_anisotropy": 0.03424995052194969, "surfaces": [ { "area_fraction": 0.08610577388177659, "initial_structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99096400\n_cell_length_b 10.78567132\n_cell_length_c 21.57133433\n_cell_angle_alpha 90.00000442\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V26\n_cell_volume 695.88163856\n_cell_formula_units_Z 26\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.000000 0.384620 0.701920 1\n V V2 1 0.000000 0.153846 0.625000 1\n V V3 1 0.000000 0.769231 0.663462 1\n V V4 1 0.000000 0.538457 0.586539 1\n V V5 1 0.000000 0.307691 0.509613 1\n V V6 1 0.000000 0.076929 0.432694 1\n V V7 1 0.000000 0.923071 0.548075 1\n V V8 1 0.000000 0.692309 0.471156 1\n V V9 1 0.000000 0.461543 0.394230 1\n V V10 1 0.000000 0.230769 0.317307 1\n V V11 1 0.000000 0.000000 0.740385 1\n V V12 1 0.000000 0.846154 0.355769 1\n V V13 1 0.000000 0.615380 0.278849 1\n V V14 1 0.500000 0.346154 0.605769 1\n V V15 1 0.500000 0.115380 0.528849 1\n V V16 1 0.500000 0.730769 0.567307 1\n V V17 1 0.500000 0.500000 0.490385 1\n V V18 1 0.500000 0.269232 0.413462 1\n V V19 1 0.500000 0.038457 0.336539 1\n V V20 1 0.500000 0.884620 0.451920 1\n V V21 1 0.500000 0.653846 0.375000 1\n V V22 1 0.500000 0.423071 0.298075 1\n V V23 1 0.500000 0.192309 0.721156 1\n V V24 1 0.500000 0.961543 0.644230 1\n V V25 1 0.500000 0.807691 0.259613 1\n V V26 1 0.500000 0.576929 0.682695 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99096400\n_cell_length_b 10.78567132\n_cell_length_c 21.57133433\n_cell_angle_alpha 90.00000442\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V26\n_cell_volume 695.88163856\n_cell_formula_units_Z 26\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.000000 0.382184 0.696841 1\n V V2 1 1.000000 0.153787 0.623207 1\n V V3 1 1.000000 0.757409 0.664777 1\n V V4 1 1.000000 0.538352 0.587654 1\n V V5 1 1.000000 0.308054 0.508925 1\n V V6 1 1.000000 0.079263 0.430085 1\n V V7 1 1.000000 0.921060 0.547204 1\n V V8 1 1.000000 0.692060 0.474002 1\n V V9 1 1.000000 0.462062 0.395108 1\n V V10 1 1.000000 0.237802 0.317706 1\n V V11 1 1.000000 0.000436 0.727200 1\n V V12 1 1.000000 0.847360 0.356630 1\n V V13 1 1.000000 0.618103 0.285250 1\n V V14 1 0.500000 0.345640 0.604874 1\n V V15 1 0.500000 0.115612 0.526003 1\n V V16 1 0.500000 0.728416 0.569925 1\n V V17 1 0.500000 0.499573 0.491049 1\n V V18 1 0.500000 0.269282 0.412325 1\n V V19 1 0.500000 0.050244 0.335213 1\n V V20 1 0.500000 0.886656 0.452817 1\n V V21 1 0.500000 0.653943 0.376777 1\n V V22 1 0.500000 0.425536 0.303160 1\n V V23 1 0.500000 0.189690 0.714770 1\n V V24 1 0.500000 0.960369 0.643396 1\n V V25 1 0.500000 0.807268 0.272806 1\n V V26 1 0.500000 0.569838 0.682294 1\n", "surface_energy": 2.4891584903558686, "surface_energy_EV_PER_ANG2": 0.15536106022895935, "tasks": { "OUC": 727, "slab": 2267 } }, { "area_fraction": 0.3582449951553436, "initial_structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.59068962\n_cell_length_b 2.59068962\n_cell_length_c 25.38061786\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.45298239\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V6\n_cell_volume 160.622193498\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.500000 0.500000 0.916667 1\n V V2 1 0.000000 0.000000 0.000000 1\n V V3 1 0.500000 0.500000 0.750000 1\n V V4 1 0.000000 0.000000 0.833333 1\n V V5 1 0.500000 0.500000 0.583333 1\n V V6 1 0.000000 0.000000 0.666667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.59068962\n_cell_length_b 2.59068962\n_cell_length_c 25.38061786\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.45298239\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V6\n_cell_volume 160.622193498\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.500000 0.500000 0.917180 1\n V V2 1 -0.000000 -0.000000 0.996414 1\n V V3 1 0.500000 0.500000 0.749980 1\n V V4 1 0.000000 -0.000000 0.833353 1\n V V5 1 0.500000 0.500000 0.586919 1\n V V6 1 -0.000000 0.000000 0.666154 1\n", "surface_energy": 2.421391874744499, "surface_energy_EV_PER_ANG2": 0.15113140057076477, "tasks": { "OUC": 113, "slab": 125 } }, { "area_fraction": 0.26942395818850423, "initial_structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99180400\n_cell_length_b 4.96016284\n_cell_length_c 37.83373690\n_cell_angle_alpha 90.00000228\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.55272126\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V20\n_cell_volume 535.305384821\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.700000 0.400000 0.225000 1\n V V2 1 0.400000 0.800000 0.200000 1\n V V3 1 0.100000 0.200000 0.175000 1\n V V4 1 0.800000 0.600000 0.150000 1\n V V5 1 0.500000 0.000000 0.125000 1\n V V6 1 0.200000 0.400000 0.100000 1\n V V7 1 0.900000 0.800000 0.075000 1\n V V8 1 0.600000 0.200000 0.050000 1\n V V9 1 0.300000 0.600000 0.025000 1\n V V10 1 0.000000 0.000000 0.000000 1\n V V11 1 0.700000 0.400000 0.475000 1\n V V12 1 0.400000 0.800000 0.450000 1\n V V13 1 0.100000 0.200000 0.425000 1\n V V14 1 0.800000 0.600000 0.400000 1\n V V15 1 0.500000 0.000000 0.375000 1\n V V16 1 0.200000 0.400000 0.350000 1\n V V17 1 0.900000 0.800000 0.325000 1\n V V18 1 0.600000 0.200000 0.300000 1\n V V19 1 0.300000 0.600000 0.275000 1\n V V20 1 0.000000 0.000000 0.250000 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99180400\n_cell_length_b 4.96016284\n_cell_length_c 37.83373690\n_cell_angle_alpha 90.00000228\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.55272126\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V20\n_cell_volume 535.305384821\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.698477 0.396953 0.225065 1\n V V2 1 0.395617 0.791235 0.199796 1\n V V3 1 0.096916 0.193831 0.174168 1\n V V4 1 0.795454 0.590908 0.149299 1\n V V5 1 0.495709 0.991417 0.124696 1\n V V6 1 0.197044 0.394088 0.099887 1\n V V7 1 0.897252 0.794504 0.073101 1\n V V8 1 0.597679 0.195358 0.048921 1\n V V9 1 0.309402 0.618805 0.023822 1\n V V10 1 0.013097 0.026193 0.004647 1\n V V11 1 0.686903 0.373807 0.470353 1\n V V12 1 0.390598 0.781195 0.451178 1\n V V13 1 0.102321 0.204642 0.426079 1\n V V14 1 0.802748 0.605496 0.401899 1\n V V15 1 0.502956 0.005912 0.375113 1\n V V16 1 0.204291 0.408583 0.350304 1\n V V17 1 0.904546 0.809092 0.325701 1\n V V18 1 0.603084 0.206169 0.300832 1\n V V19 1 0.304383 0.608765 0.275204 1\n V V20 1 0.001523 0.003047 0.249935 1\n", "surface_energy": 2.4697235238815556, "surface_energy_EV_PER_ANG2": 0.15414802497682004, "tasks": { "OUC": 691, "slab": 743 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99047700\n_cell_length_b 6.68840713\n_cell_length_c 26.75362851\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V20\n_cell_volume 535.113441344\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.000000 0.600000 0.200000 1\n V V2 1 0.000000 0.200000 0.150000 1\n V V3 1 0.000000 0.800000 0.100000 1\n V V4 1 0.000000 0.400000 0.050000 1\n V V5 1 0.000000 0.000000 0.000000 1\n V V6 1 0.500000 0.500000 0.125000 1\n V V7 1 0.500000 0.100000 0.075000 1\n V V8 1 0.500000 0.700000 0.025000 1\n V V9 1 0.500000 0.300000 0.225000 1\n V V10 1 0.500000 0.900000 0.175000 1\n V V11 1 0.000000 0.600000 0.450000 1\n V V12 1 0.000000 0.200000 0.400000 1\n V V13 1 0.000000 0.800000 0.350000 1\n V V14 1 0.000000 0.400000 0.300000 1\n V V15 1 0.000000 0.000000 0.250000 1\n V V16 1 0.500000 0.500000 0.375000 1\n V V17 1 0.500000 0.100000 0.325000 1\n V V18 1 0.500000 0.700000 0.275000 1\n V V19 1 0.500000 0.300000 0.475000 1\n V V20 1 0.500000 0.900000 0.425000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99047700\n_cell_length_b 6.68840713\n_cell_length_c 26.75362851\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V20\n_cell_volume 535.113441344\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.000000 0.600651 0.199246 1\n V V2 1 0.000000 0.203300 0.150272 1\n V V3 1 0.000000 0.799424 0.099068 1\n V V4 1 0.000000 0.416899 0.049313 1\n V V5 1 0.000000 0.010539 0.009877 1\n V V6 1 0.500000 0.502933 0.123623 1\n V V7 1 0.500000 0.102894 0.075035 1\n V V8 1 0.500000 0.710700 0.025993 1\n V V9 1 0.500000 0.300673 0.224572 1\n V V10 1 0.500000 0.900749 0.175829 1\n V V11 1 0.000000 0.589300 0.449007 1\n V V12 1 0.000000 0.197106 0.399965 1\n V V13 1 0.000000 0.797067 0.351377 1\n V V14 1 0.000000 0.399251 0.299171 1\n V V15 1 0.000000 0.999327 0.250428 1\n V V16 1 0.500000 0.500576 0.375932 1\n V V17 1 0.500000 0.096700 0.324728 1\n V V18 1 0.500000 0.699349 0.275754 1\n V V19 1 0.500000 0.289461 0.465123 1\n V V20 1 0.500000 0.883101 0.425687 1\n", "surface_energy": 2.5102061805082907, "surface_energy_EV_PER_ANG2": 0.15667475378046294, "tasks": { "OUC": 106, "slab": 126 } }, { "area_fraction": 0.09978419701005693, "initial_structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22930607\n_cell_length_b 4.96080750\n_cell_length_c 30.62026533\n_cell_angle_alpha 90.85764899\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V24\n_cell_volume 642.364870981\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.500000 0.510417 0.739583 1\n V V2 1 0.500000 0.677083 0.572917 1\n V V3 1 0.500000 0.843750 0.406250 1\n V V4 1 0.500000 0.052083 0.697917 1\n V V5 1 0.500000 0.218750 0.531250 1\n V V6 1 0.500000 0.385417 0.364583 1\n V V7 1 0.000000 0.781250 0.718750 1\n V V8 1 0.000000 0.947917 0.552083 1\n V V9 1 0.000000 0.114583 0.385417 1\n V V10 1 0.000000 0.322917 0.677083 1\n V V11 1 0.000000 0.489583 0.510417 1\n V V12 1 0.000000 0.656250 0.343750 1\n V V13 1 0.000000 0.864583 0.635417 1\n V V14 1 0.000000 0.031250 0.468750 1\n V V15 1 0.000000 0.197917 0.302083 1\n V V16 1 0.000000 0.739583 0.260417 1\n V V17 1 0.000000 0.406250 0.593750 1\n V V18 1 0.000000 0.572917 0.427083 1\n V V19 1 0.500000 0.593750 0.656250 1\n V V20 1 0.500000 0.760417 0.489583 1\n V V21 1 0.500000 0.927083 0.322917 1\n V V22 1 0.500000 0.135417 0.614583 1\n V V23 1 0.500000 0.302083 0.447917 1\n V V24 1 0.500000 0.468750 0.281250 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22930607\n_cell_length_b 4.96080750\n_cell_length_c 30.62026533\n_cell_angle_alpha 90.85764899\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V24\n_cell_volume 642.364870981\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.500000 0.501503 0.731424 1\n V V2 1 0.500000 0.679616 0.574246 1\n V V3 1 0.500000 0.845524 0.405283 1\n V V4 1 0.500000 0.036912 0.696580 1\n V V5 1 0.500000 0.218760 0.532229 1\n V V6 1 0.500000 0.386092 0.363068 1\n V V7 1 0.000000 0.804278 0.717599 1\n V V8 1 0.000000 0.950310 0.553261 1\n V V9 1 0.000000 0.113732 0.384346 1\n V V10 1 0.000000 0.328976 0.680700 1\n V V11 1 0.000000 0.491183 0.511035 1\n V V12 1 0.000000 0.660987 0.342869 1\n V V13 1 0.000000 0.863908 0.636932 1\n V V14 1 0.000000 0.031240 0.467771 1\n V V15 1 0.000000 0.213088 0.303420 1\n V V16 1 0.000000 0.748497 0.268576 1\n V V17 1 0.000000 0.404476 0.594717 1\n V V18 1 0.000000 0.570384 0.425754 1\n V V19 1 0.500000 0.589013 0.657131 1\n V V20 1 0.500000 0.758817 0.488965 1\n V V21 1 0.500000 0.921024 0.319300 1\n V V22 1 0.500000 0.136268 0.615654 1\n V V23 1 0.500000 0.299690 0.446739 1\n V V24 1 0.500000 0.445722 0.282401 1\n", "surface_energy": 2.6552613080224283, "surface_energy_EV_PER_ANG2": 0.16572838314538996, "tasks": { "OUC": 2373, "slab": 2515 } }, { "area_fraction": 0.12846965109317815, "initial_structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99159500\n_cell_length_b 2.99159500\n_cell_length_c 23.93276000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V8\n_cell_volume 214.18960162\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.000000 0.000000 0.000000 1\n V V2 1 0.500000 0.500000 0.062500 1\n V V3 1 0.000000 0.000000 0.125000 1\n V V4 1 0.500000 0.500000 0.187500 1\n V V5 1 0.000000 0.000000 0.250000 1\n V V6 1 0.500000 0.500000 0.312500 1\n V V7 1 0.000000 0.000000 0.375000 1\n V V8 1 0.500000 0.500000 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99159500\n_cell_length_b 2.99159500\n_cell_length_c 23.93276000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V8\n_cell_volume 214.18960162\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 -0.000000 -0.000000 0.006049 1\n V V2 1 0.500000 0.500000 0.060653 1\n V V3 1 0.000000 -0.000000 0.123675 1\n V V4 1 0.500000 0.500000 0.188416 1\n V V5 1 -0.000000 0.000000 0.249084 1\n V V6 1 0.500000 0.500000 0.313825 1\n V V7 1 -0.000000 -0.000000 0.376847 1\n V V8 1 0.500000 0.500000 0.431451 1\n", "surface_energy": 2.3810741475450143, "surface_energy_EV_PER_ANG2": 0.1486149658527656, "tasks": { "OUC": 104, "slab": 140 } }, { "area_fraction": 0.0013138438429783428, "initial_structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.59075200\n_cell_length_b 4.22850138\n_cell_length_c 29.29596687\n_cell_angle_alpha 89.99999862\n_cell_angle_beta 89.97765860\n_cell_angle_gamma 89.99998436\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V12\n_cell_volume 320.937245434\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.000000 0.000000 0.000000 1\n V V2 1 0.333333 0.500000 0.958333 1\n V V3 1 0.666668 0.000000 0.916667 1\n V V4 1 0.999999 0.500000 0.875000 1\n V V5 1 0.333332 0.000000 0.833334 1\n V V6 1 0.666668 0.500000 0.791667 1\n V V7 1 0.000000 0.000000 0.750000 1\n V V8 1 0.333333 0.500000 0.708333 1\n V V9 1 0.666668 0.000000 0.666667 1\n V V10 1 0.999999 0.500000 0.625000 1\n V V11 1 0.333332 0.000000 0.583334 1\n V V12 1 0.666668 0.500000 0.541667 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.59075200\n_cell_length_b 4.22850138\n_cell_length_c 29.29596687\n_cell_angle_alpha 89.99999862\n_cell_angle_beta 89.97765860\n_cell_angle_gamma 89.99998436\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V12\n_cell_volume 320.937245434\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.969226 -0.000000 0.994957 1\n V V2 1 0.347989 0.500000 0.958475 1\n V V3 1 0.672867 -0.000000 0.918488 1\n V V4 1 0.008248 0.500000 0.874866 1\n V V5 1 0.344249 0.000000 0.833931 1\n V V6 1 0.669937 0.500000 0.792284 1\n V V7 1 0.996731 0.000000 0.749383 1\n V V8 1 0.322416 0.500000 0.707736 1\n V V9 1 0.658419 0.000000 0.666801 1\n V V10 1 0.993800 0.500000 0.623179 1\n V V11 1 0.318676 -0.000000 0.583192 1\n V V12 1 0.697442 0.500000 0.546710 1\n", "surface_energy": 2.694214717172152, "surface_energy_EV_PER_ANG2": 0.16815966382457576, "tasks": { "OUC": 120, "slab": 135 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23021831\n_cell_length_b 9.46028757\n_cell_length_c 25.38130630\n_cell_angle_alpha 102.91916866\n_cell_angle_beta 90.02038228\n_cell_angle_gamma 77.08082511\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V36\n_cell_volume 963.645905707\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.833322 0.333336 0.270835 1\n V V2 1 0.666678 0.666664 0.298609 1\n V V3 1 0.000000 0.000000 0.409722 1\n V V4 1 0.500000 0.000000 0.326389 1\n V V5 1 0.333322 0.333336 0.354168 1\n V V6 1 0.166678 0.666664 0.381943 1\n V V7 1 0.750000 0.500000 0.368056 1\n V V8 1 0.583322 0.833336 0.395835 1\n V V9 1 0.916678 0.166664 0.340276 1\n V V10 1 0.416678 0.166664 0.256943 1\n V V11 1 0.250000 0.500000 0.284722 1\n V V12 1 0.083322 0.833336 0.312502 1\n V V13 1 0.833322 0.333336 0.437502 1\n V V14 1 0.666678 0.666664 0.465276 1\n V V15 1 0.000000 0.000000 0.576389 1\n V V16 1 0.500000 0.000000 0.493056 1\n V V17 1 0.333322 0.333336 0.520835 1\n V V18 1 0.166678 0.666664 0.548609 1\n V V19 1 0.750000 0.500000 0.534722 1\n V V20 1 0.583322 0.833336 0.562502 1\n V V21 1 0.916678 0.166664 0.506943 1\n V V22 1 0.416678 0.166664 0.423609 1\n V V23 1 0.250000 0.500000 0.451389 1\n V V24 1 0.083322 0.833336 0.479168 1\n V V25 1 0.833322 0.333336 0.604168 1\n V V26 1 0.666678 0.666664 0.631943 1\n V V27 1 0.000000 0.000000 0.743056 1\n V V28 1 0.500000 0.000000 0.659722 1\n V V29 1 0.333322 0.333336 0.687502 1\n V V30 1 0.166678 0.666664 0.715276 1\n V V31 1 0.750000 0.500000 0.701389 1\n V V32 1 0.583322 0.833336 0.729169 1\n V V33 1 0.916678 0.166664 0.673609 1\n V V34 1 0.416678 0.166664 0.590276 1\n V V35 1 0.250000 0.500000 0.618056 1\n V V36 1 0.083322 0.833336 0.645835 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23021831\n_cell_length_b 9.46028757\n_cell_length_c 25.38130630\n_cell_angle_alpha 102.91916866\n_cell_angle_beta 90.02038228\n_cell_angle_gamma 77.08082511\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V36\n_cell_volume 963.645905707\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.828475 0.343605 0.275754 1\n V V2 1 0.664872 0.670715 0.301521 1\n V V3 1 0.999172 0.000973 0.409725 1\n V V4 1 0.501389 0.995916 0.329834 1\n V V5 1 0.334098 0.331500 0.354521 1\n V V6 1 0.166241 0.667663 0.380210 1\n V V7 1 0.750675 0.498775 0.367334 1\n V V8 1 0.583141 0.833435 0.395154 1\n V V9 1 0.918087 0.162991 0.337318 1\n V V10 1 0.416926 0.166412 0.267736 1\n V V11 1 0.250894 0.498091 0.288024 1\n V V12 1 0.080501 0.838149 0.312929 1\n V V13 1 0.833035 0.333022 0.438289 1\n V V14 1 0.667289 0.665450 0.463612 1\n V V15 1 0.001465 0.997978 0.575796 1\n V V16 1 0.500008 0.000181 0.492070 1\n V V17 1 0.332402 0.334243 0.521696 1\n V V18 1 0.166463 0.667345 0.548852 1\n V V19 1 0.749251 0.501168 0.536382 1\n V V20 1 0.583435 0.833693 0.561719 1\n V V21 1 0.916589 0.166506 0.507908 1\n V V22 1 0.415107 0.168743 0.424214 1\n V V23 1 0.250190 0.499336 0.451139 1\n V V24 1 0.083972 0.832453 0.478295 1\n V V25 1 0.833296 0.333236 0.604850 1\n V V26 1 0.666166 0.667927 0.632650 1\n V V27 1 0.999939 0.000195 0.732285 1\n V V28 1 0.498429 0.003692 0.662698 1\n V V29 1 0.336072 0.328411 0.687058 1\n V V30 1 0.166139 0.668622 0.711989 1\n V V31 1 0.752218 0.495977 0.698465 1\n V V32 1 0.588536 0.823008 0.724249 1\n V V33 1 0.915094 0.170706 0.670171 1\n V V34 1 0.417377 0.165683 0.590269 1\n V V35 1 0.250530 0.499000 0.619787 1\n V V36 1 0.082527 0.835200 0.645497 1\n", "surface_energy": 2.6124526806266273, "surface_energy_EV_PER_ANG2": 0.16305647865842124, "tasks": { "OUC": 2602, "slab": 2708 } }, { "area_fraction": 0.056169187842648925, "initial_structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.59079905\n_cell_length_b 6.51736740\n_cell_length_c 24.07299735\n_cell_angle_alpha 94.14452103\n_cell_angle_beta 92.02629740\n_cell_angle_gamma 97.66722258\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V15\n_cell_volume 401.373030671\n_cell_formula_units_Z 15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.000000 0.333333 0.333333 1\n V V2 1 0.400004 0.600000 0.266668 1\n V V3 1 0.199996 0.966667 0.299999 1\n V V4 1 0.400000 0.433333 0.433333 1\n V V5 1 0.800004 0.700000 0.366668 1\n V V6 1 0.599996 0.066667 0.399999 1\n V V7 1 0.800000 0.533333 0.533333 1\n V V8 1 0.200004 0.800000 0.466668 1\n V V9 1 0.999996 0.166667 0.499999 1\n V V10 1 0.200000 0.633333 0.633333 1\n V V11 1 0.600004 0.900000 0.566668 1\n V V12 1 0.399996 0.266667 0.599999 1\n V V13 1 0.600000 0.733333 0.733333 1\n V V14 1 0.000004 0.000000 0.666668 1\n V V15 1 0.799996 0.366667 0.699999 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.59079905\n_cell_length_b 6.51736740\n_cell_length_c 24.07299735\n_cell_angle_alpha 94.14452103\n_cell_angle_beta 92.02629740\n_cell_angle_gamma 97.66722258\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V15\n_cell_volume 401.373030671\n_cell_formula_units_Z 15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.006646 0.331222 0.332427 1\n V V2 1 0.403214 0.609399 0.274071 1\n V V3 1 0.199011 0.957307 0.299049 1\n V V4 1 0.399562 0.432348 0.433733 1\n V V5 1 0.793480 0.699224 0.366909 1\n V V6 1 0.600160 0.069172 0.397366 1\n V V7 1 0.802710 0.532491 0.534826 1\n V V8 1 0.197291 0.800841 0.465168 1\n V V9 1 0.999992 0.166655 0.500001 1\n V V10 1 0.206486 0.634056 0.633090 1\n V V11 1 0.600462 0.901007 0.566258 1\n V V12 1 0.399835 0.264164 0.602636 1\n V V13 1 0.596786 0.723963 0.725941 1\n V V14 1 0.993361 0.002137 0.667575 1\n V V15 1 0.801005 0.376013 0.700951 1\n", "surface_energy": 2.646813376862714, "surface_energy_EV_PER_ANG2": 0.16520110473109867, "tasks": { "OUC": 2445, "slab": 2509 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22956844\n_cell_length_b 6.69025827\n_cell_length_c 35.89493637\n_cell_angle_alpha 89.97759993\n_cell_angle_beta 90.00804446\n_cell_angle_gamma 71.55977654\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V36\n_cell_volume 963.562754086\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.777787 0.444449 0.027777 1\n V V2 1 0.555554 0.888891 0.055557 1\n V V3 1 0.000000 0.000000 0.250000 1\n V V4 1 0.333320 0.333332 0.083333 1\n V V5 1 0.111105 0.777780 0.111110 1\n V V6 1 0.888895 0.222220 0.138890 1\n V V7 1 0.666680 0.666668 0.166667 1\n V V8 1 0.444446 0.111109 0.194443 1\n V V9 1 0.222213 0.555551 0.222223 1\n V V10 1 0.722213 0.555552 0.097223 1\n V V11 1 0.500000 0.000000 0.125000 1\n V V12 1 0.944446 0.111108 0.069443 1\n V V13 1 0.277787 0.444448 0.152777 1\n V V14 1 0.055554 0.888892 0.180557 1\n V V15 1 0.833320 0.333332 0.208333 1\n V V16 1 0.611105 0.777780 0.236110 1\n V V17 1 0.388895 0.222220 0.013890 1\n V V18 1 0.166680 0.666668 0.041667 1\n V V19 1 0.777787 0.444449 0.277777 1\n V V20 1 0.555554 0.888891 0.305557 1\n V V21 1 0.000000 0.000000 0.500000 1\n V V22 1 0.333320 0.333332 0.333333 1\n V V23 1 0.111105 0.777780 0.361110 1\n V V24 1 0.888895 0.222220 0.388890 1\n V V25 1 0.666680 0.666668 0.416667 1\n V V26 1 0.444446 0.111109 0.444443 1\n V V27 1 0.222213 0.555551 0.472223 1\n V V28 1 0.722213 0.555552 0.347223 1\n V V29 1 0.500000 0.000000 0.375000 1\n V V30 1 0.944446 0.111108 0.319443 1\n V V31 1 0.277787 0.444448 0.402777 1\n V V32 1 0.055554 0.888892 0.430557 1\n V V33 1 0.833320 0.333332 0.458333 1\n V V34 1 0.611105 0.777780 0.486110 1\n V V35 1 0.388895 0.222220 0.263890 1\n V V36 1 0.166680 0.666668 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22956844\n_cell_length_b 6.69025827\n_cell_length_c 35.89493637\n_cell_angle_alpha 89.97759993\n_cell_angle_beta 90.00804446\n_cell_angle_gamma 71.55977654\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V36\n_cell_volume 963.562754086\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.772404 0.456849 0.030703 1\n V V2 1 0.557121 0.885238 0.057568 1\n V V3 1 0.999776 0.000330 0.249939 1\n V V4 1 0.333332 0.333290 0.083245 1\n V V5 1 0.109619 0.780254 0.110301 1\n V V6 1 0.889245 0.221251 0.138779 1\n V V7 1 0.665903 0.668148 0.165398 1\n V V8 1 0.444452 0.110302 0.193775 1\n V V9 1 0.222120 0.555546 0.222356 1\n V V10 1 0.721961 0.556208 0.096946 1\n V V11 1 0.498325 0.002789 0.124198 1\n V V12 1 0.943415 0.112944 0.067199 1\n V V13 1 0.277516 0.444956 0.151875 1\n V V14 1 0.056026 0.887571 0.180239 1\n V V15 1 0.833118 0.333305 0.207735 1\n V V16 1 0.610745 0.778057 0.236234 1\n V V17 1 0.391381 0.217437 0.021658 1\n V V18 1 0.166970 0.664940 0.041557 1\n V V19 1 0.778011 0.444205 0.277639 1\n V V20 1 0.555634 0.888820 0.306157 1\n V V21 1 0.997502 0.005075 0.492227 1\n V V22 1 0.332842 0.334493 0.333652 1\n V V23 1 0.111463 0.777090 0.362019 1\n V V24 1 0.890671 0.219341 0.389690 1\n V V25 1 0.666985 0.666017 0.416950 1\n V V26 1 0.445548 0.109363 0.446682 1\n V V27 1 0.221969 0.557512 0.472340 1\n V V28 1 0.722985 0.553874 0.348480 1\n V V29 1 0.499749 0.000807 0.375116 1\n V V30 1 0.944351 0.111792 0.320115 1\n V V31 1 0.279404 0.441953 0.403589 1\n V V32 1 0.055575 0.888963 0.430649 1\n V V33 1 0.831925 0.337126 0.456307 1\n V V34 1 0.616328 0.765674 0.483190 1\n V V35 1 0.389006 0.221865 0.263955 1\n V V36 1 0.166625 0.666615 0.291536 1\n", "surface_energy": 2.6491196752715345, "surface_energy_EV_PER_ANG2": 0.1653450525622179, "tasks": { "OUC": 121, "slab": 1546 } }, { "area_fraction": 0.0004883929855132466, "initial_structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22995943\n_cell_length_b 8.97398239\n_cell_length_c 21.98276210\n_cell_angle_alpha 97.83323494\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.63165894\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V30\n_cell_volume 802.93631505\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.658333 0.316667 0.341667 1\n V V2 1 0.358333 0.716667 0.308333 1\n V V3 1 0.058333 0.116667 0.275000 1\n V V4 1 0.908333 0.816667 0.258333 1\n V V5 1 0.508333 0.016667 0.325000 1\n V V6 1 0.208333 0.416667 0.291667 1\n V V7 1 0.558333 0.116667 0.441667 1\n V V8 1 0.258333 0.516667 0.408333 1\n V V9 1 0.958333 0.916667 0.375000 1\n V V10 1 0.808333 0.616667 0.358333 1\n V V11 1 0.408333 0.816667 0.425000 1\n V V12 1 0.108333 0.216667 0.391667 1\n V V13 1 0.458333 0.916667 0.541667 1\n V V14 1 0.158333 0.316667 0.508333 1\n V V15 1 0.858333 0.716667 0.475000 1\n V V16 1 0.708333 0.416667 0.458333 1\n V V17 1 0.308333 0.616667 0.525000 1\n V V18 1 0.008333 0.016667 0.491667 1\n V V19 1 0.358333 0.716667 0.641667 1\n V V20 1 0.058333 0.116667 0.608333 1\n V V21 1 0.758333 0.516667 0.575000 1\n V V22 1 0.608333 0.216667 0.558333 1\n V V23 1 0.208333 0.416667 0.625000 1\n V V24 1 0.908333 0.816667 0.591667 1\n V V25 1 0.258333 0.516667 0.741667 1\n V V26 1 0.958333 0.916667 0.708333 1\n V V27 1 0.658333 0.316667 0.675000 1\n V V28 1 0.508333 0.016667 0.658333 1\n V V29 1 0.108333 0.216667 0.725000 1\n V V30 1 0.808333 0.616667 0.691667 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22995943\n_cell_length_b 8.97398239\n_cell_length_c 21.98276210\n_cell_angle_alpha 97.83323494\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.63165894\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V30\n_cell_volume 802.93631505\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.656239 0.312479 0.341733 1\n V V2 1 0.363745 0.727491 0.313197 1\n V V3 1 0.061602 0.123205 0.280544 1\n V V4 1 0.912174 0.824348 0.268595 1\n V V5 1 0.506222 0.012446 0.325363 1\n V V6 1 0.213493 0.426987 0.300653 1\n V V7 1 0.558577 0.117155 0.442676 1\n V V8 1 0.257133 0.514267 0.407014 1\n V V9 1 0.959522 0.919044 0.376361 1\n V V10 1 0.807929 0.615858 0.354107 1\n V V11 1 0.407827 0.815654 0.425933 1\n V V12 1 0.108353 0.216707 0.389055 1\n V V13 1 0.457835 0.915670 0.541628 1\n V V14 1 0.158238 0.316477 0.507118 1\n V V15 1 0.858683 0.717366 0.475984 1\n V V16 1 0.708831 0.417664 0.458372 1\n V V17 1 0.307983 0.615968 0.524016 1\n V V18 1 0.008428 0.016857 0.492882 1\n V V19 1 0.358737 0.717476 0.645893 1\n V V20 1 0.058313 0.116627 0.610945 1\n V V21 1 0.758839 0.517680 0.574067 1\n V V22 1 0.608089 0.216179 0.557324 1\n V V23 1 0.207144 0.414290 0.623639 1\n V V24 1 0.909533 0.819067 0.592986 1\n V V25 1 0.254492 0.508986 0.731405 1\n V V26 1 0.953173 0.906347 0.699347 1\n V V27 1 0.660444 0.320888 0.674637 1\n V V28 1 0.510427 0.020855 0.658267 1\n V V29 1 0.105064 0.210129 0.719456 1\n V V30 1 0.802921 0.605843 0.686803 1\n", "surface_energy": 2.7069596604032298, "surface_energy_EV_PER_ANG2": 0.16895514064961917, "tasks": { "OUC": 2428, "slab": 2550 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23059300\n_cell_length_b 4.23059300\n_cell_length_c 20.72988901\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V12\n_cell_volume 321.314335296\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.666667 0.666667 0.083333 1\n V V2 1 0.000000 0.000000 0.000000 1\n V V3 1 0.333333 0.333333 0.166667 1\n V V4 1 0.666667 0.666667 0.208333 1\n V V5 1 0.000000 0.000000 0.125000 1\n V V6 1 0.333333 0.333333 0.041667 1\n V V7 1 0.666667 0.666667 0.333333 1\n V V8 1 0.000000 0.000000 0.250000 1\n V V9 1 0.333333 0.333333 0.416667 1\n V V10 1 0.666667 0.666667 0.458333 1\n V V11 1 0.000000 0.000000 0.375000 1\n V V12 1 0.333333 0.333333 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23059300\n_cell_length_b 4.23059300\n_cell_length_c 20.72988901\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V12\n_cell_volume 321.314335296\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.666667 0.666667 0.080589 1\n V V2 1 0.000000 0.000000 0.015502 1\n V V3 1 0.333333 0.333333 0.167238 1\n V V4 1 0.666667 0.666667 0.208657 1\n V V5 1 0.000000 0.000000 0.126767 1\n V V6 1 0.333333 0.333333 0.047027 1\n V V7 1 0.666667 0.666667 0.331566 1\n V V8 1 0.000000 0.000000 0.249676 1\n V V9 1 0.333333 0.333333 0.411307 1\n V V10 1 0.666667 0.666667 0.442831 1\n V V11 1 0.000000 0.000000 0.377744 1\n V V12 1 0.333333 0.333333 0.291096 1\n", "surface_energy": 2.700580266537272, "surface_energy_EV_PER_ANG2": 0.16855697018418944, "tasks": { "OUC": 116, "slab": 142 } } ], "weighted_surface_energy": 2.471565203711398, "weighted_surface_energy_EV_PER_ANG2": 0.1542629735958313 }, { "e_above_hull": 0, "material_id": "mp-101", "polymorph": 0, "pretty_formula": "Ir", "shape_factor": 5.252679819228766, "spacegroup": { "number": 225, "symbol": "Fm-3m" }, "surface_anisotropy": 0.08446215185062898, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87707700\n_cell_length_b 7.25291607\n_cell_length_c 21.75738573\n_cell_angle_alpha 81.78471294\n_cell_angle_beta 84.88828364\n_cell_angle_gamma 74.49769241\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir\n_chemical_formula_sum Ir20\n_cell_volume 582.680168384\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.400000 0.762500 0.437500 1\n Ir Ir2 1 0.200000 0.262500 0.337500 1\n Ir Ir3 1 0.000000 0.512500 0.487500 1\n Ir Ir4 1 0.800000 0.012500 0.387500 1\n Ir Ir5 1 0.600000 0.512500 0.287500 1\n Ir Ir6 1 0.000000 0.637500 0.362500 1\n Ir Ir7 1 0.800000 0.137500 0.262500 1\n Ir Ir8 1 0.600000 0.387500 0.412500 1\n Ir Ir9 1 0.400000 0.887500 0.312500 1\n Ir Ir10 1 0.200000 0.137500 0.462500 1\n Ir Ir11 1 0.400000 0.512500 0.687500 1\n Ir Ir12 1 0.200000 0.012500 0.587500 1\n Ir Ir13 1 0.000000 0.262500 0.737500 1\n Ir Ir14 1 0.800000 0.762500 0.637500 1\n Ir Ir15 1 0.600000 0.262500 0.537500 1\n Ir Ir16 1 0.000000 0.387500 0.612500 1\n Ir Ir17 1 0.800000 0.887500 0.512500 1\n Ir Ir18 1 0.600000 0.137500 0.662500 1\n Ir Ir19 1 0.400000 0.637500 0.562500 1\n Ir Ir20 1 0.200000 0.887500 0.712500 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87707700\n_cell_length_b 7.25291607\n_cell_length_c 21.75738573\n_cell_angle_alpha 81.78471294\n_cell_angle_beta 84.88828364\n_cell_angle_gamma 74.49769241\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir\n_chemical_formula_sum Ir20\n_cell_volume 582.680168384\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.401874 0.757751 0.438502 1\n Ir Ir2 1 0.198294 0.268796 0.334617 1\n Ir Ir3 1 0.000321 0.511842 0.487516 1\n Ir Ir4 1 0.801325 0.008751 0.388599 1\n Ir Ir5 1 0.599235 0.507470 0.294060 1\n Ir Ir6 1 0.999336 0.641288 0.360039 1\n Ir Ir7 1 0.795495 0.138368 0.270642 1\n Ir Ir8 1 0.601194 0.383409 0.414204 1\n Ir Ir9 1 0.398530 0.888058 0.314882 1\n Ir Ir10 1 0.201567 0.133798 0.463067 1\n Ir Ir11 1 0.401470 0.511942 0.685118 1\n Ir Ir12 1 0.198806 0.016591 0.585796 1\n Ir Ir13 1 0.004505 0.261632 0.729358 1\n Ir Ir14 1 0.800664 0.758712 0.639961 1\n Ir Ir15 1 0.598433 0.266202 0.536933 1\n Ir Ir16 1 0.998675 0.391249 0.611401 1\n Ir Ir17 1 0.799679 0.888158 0.512484 1\n Ir Ir18 1 0.601706 0.131204 0.665383 1\n Ir Ir19 1 0.398126 0.642249 0.561498 1\n Ir Ir20 1 0.200765 0.892530 0.705940 1\n", "surface_energy": 2.946067490445144, "surface_energy_EV_PER_ANG2": 0.18387907824872585, "tasks": { "OUC": 2327, "slab": 2512 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74121399\n_cell_length_b 7.75412900\n_cell_length_c 21.92970908\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir\n_chemical_formula_sum Ir14\n_cell_volume 466.131906852\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.000000 0.000000 0.593750 1\n Ir Ir2 1 0.000000 0.500000 0.593750 1\n Ir Ir3 1 0.000000 0.500000 0.718750 1\n Ir Ir4 1 0.500000 0.250000 0.656250 1\n Ir Ir5 1 0.500000 0.750000 0.656250 1\n Ir Ir6 1 0.500000 0.250000 0.531250 1\n Ir Ir7 1 0.500000 0.750000 0.531250 1\n Ir Ir8 1 0.000000 0.000000 0.343750 1\n Ir Ir9 1 0.000000 0.500000 0.343750 1\n Ir Ir10 1 0.000000 0.000000 0.468750 1\n Ir Ir11 1 0.000000 0.500000 0.468750 1\n Ir Ir12 1 0.500000 0.250000 0.406250 1\n Ir Ir13 1 0.500000 0.750000 0.406250 1\n Ir Ir14 1 0.500000 0.250000 0.281250 1\n", "is_reconstructed": true, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74121399\n_cell_length_b 7.75412900\n_cell_length_c 21.92970908\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir\n_chemical_formula_sum Ir14\n_cell_volume 466.131906852\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.000000 0.002245 0.597041 1\n Ir Ir2 1 -0.000000 0.500229 0.590743 1\n Ir Ir3 1 0.000000 0.503120 0.710458 1\n Ir Ir4 1 0.500000 0.254294 0.654870 1\n Ir Ir5 1 0.500000 0.746996 0.653059 1\n Ir Ir6 1 0.500000 0.250755 0.530823 1\n Ir Ir7 1 0.500000 0.749928 0.529416 1\n Ir Ir8 1 0.000000 0.003004 0.346941 1\n Ir Ir9 1 0.000000 0.495706 0.345130 1\n Ir Ir10 1 0.000000 0.000072 0.470584 1\n Ir Ir11 1 0.000000 0.499245 0.469177 1\n Ir Ir12 1 0.500000 0.249771 0.409257 1\n Ir Ir13 1 0.500000 0.747755 0.402959 1\n Ir Ir14 1 0.500000 0.246880 0.289542 1\n", "surface_energy": 2.7719983088321705, "surface_energy_EV_PER_ANG2": 0.17301453398071, "tasks": { "OUC": 503, "slab": 1742 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87672800\n_cell_length_b 6.12997721\n_cell_length_c 22.10083918\n_cell_angle_alpha 93.17791818\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir\n_chemical_formula_sum Ir18\n_cell_volume 524.402296637\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.000000 0.986112 0.347222 1\n Ir Ir2 1 0.000000 0.374999 0.291667 1\n Ir Ir3 1 0.000000 0.597222 0.402778 1\n Ir Ir4 1 0.500000 0.680556 0.319444 1\n Ir Ir5 1 0.500000 0.069445 0.263889 1\n Ir Ir6 1 0.500000 0.291666 0.375000 1\n Ir Ir7 1 0.000000 0.819445 0.513889 1\n Ir Ir8 1 0.000000 0.208333 0.458333 1\n Ir Ir9 1 0.000000 0.430556 0.569444 1\n Ir Ir10 1 0.500000 0.513889 0.486111 1\n Ir Ir11 1 0.500000 0.902778 0.430556 1\n Ir Ir12 1 0.500000 0.124999 0.541667 1\n Ir Ir13 1 0.000000 0.652778 0.680556 1\n Ir Ir14 1 0.000000 0.041666 0.625000 1\n Ir Ir15 1 0.000000 0.263889 0.736111 1\n Ir Ir16 1 0.500000 0.347222 0.652778 1\n Ir Ir17 1 0.500000 0.736112 0.597222 1\n Ir Ir18 1 0.500000 0.958333 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87672800\n_cell_length_b 6.12997721\n_cell_length_c 22.10083918\n_cell_angle_alpha 93.17791818\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir\n_chemical_formula_sum Ir18\n_cell_volume 524.402296637\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.000000 0.980570 0.344416 1\n Ir Ir2 1 0.000000 0.370060 0.296290 1\n Ir Ir3 1 0.000000 0.603929 0.402523 1\n Ir Ir4 1 0.500000 0.679774 0.320827 1\n Ir Ir5 1 0.500000 0.074239 0.271527 1\n Ir Ir6 1 0.500000 0.296905 0.375797 1\n Ir Ir7 1 0.000000 0.818669 0.514890 1\n Ir Ir8 1 0.000000 0.210296 0.458393 1\n Ir Ir9 1 0.000000 0.428750 0.569178 1\n Ir Ir10 1 0.500000 0.514665 0.485110 1\n Ir Ir11 1 0.500000 0.904584 0.430822 1\n Ir Ir12 1 0.500000 0.123036 0.541607 1\n Ir Ir13 1 0.000000 0.653560 0.679173 1\n Ir Ir14 1 0.000000 0.036427 0.624203 1\n Ir Ir15 1 0.000000 0.259095 0.728473 1\n Ir Ir16 1 0.500000 0.352764 0.655584 1\n Ir Ir17 1 0.500000 0.729405 0.597477 1\n Ir Ir18 1 0.500000 0.963272 0.703710 1\n", "surface_energy": 3.018766762529296, "surface_energy_EV_PER_ANG2": 0.18841661012250088, "tasks": { "OUC": 2317, "slab": 2507 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87739400\n_cell_length_b 4.74820401\n_cell_length_c 34.67507955\n_cell_angle_alpha 89.99999663\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09815821\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir\n_chemical_formula_sum Ir20\n_cell_volume 582.753522225\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.600000 0.200000 0.200000 1\n Ir Ir2 1 0.200000 0.400000 0.150000 1\n Ir Ir3 1 0.800000 0.600000 0.100000 1\n Ir Ir4 1 0.400000 0.800000 0.050000 1\n Ir Ir5 1 0.000000 0.000000 0.000000 1\n Ir Ir6 1 0.900000 0.800000 0.175000 1\n Ir Ir7 1 0.500000 0.000000 0.125000 1\n Ir Ir8 1 0.100000 0.200000 0.075000 1\n Ir Ir9 1 0.700000 0.400000 0.025000 1\n Ir Ir10 1 0.300000 0.600000 0.225000 1\n Ir Ir11 1 0.600000 0.200000 0.450000 1\n Ir Ir12 1 0.200000 0.400000 0.400000 1\n Ir Ir13 1 0.800000 0.600000 0.350000 1\n Ir Ir14 1 0.400000 0.800000 0.300000 1\n Ir Ir15 1 0.000000 0.000000 0.250000 1\n Ir Ir16 1 0.900000 0.800000 0.425000 1\n Ir Ir17 1 0.500000 0.000000 0.375000 1\n Ir Ir18 1 0.100000 0.200000 0.325000 1\n Ir Ir19 1 0.700000 0.400000 0.275000 1\n Ir Ir20 1 0.300000 0.600000 0.475000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87739400\n_cell_length_b 4.74820401\n_cell_length_c 34.67507955\n_cell_angle_alpha 89.99999663\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09815821\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir\n_chemical_formula_sum Ir20\n_cell_volume 582.753522225\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.599626 0.199251 0.199891 1\n Ir Ir2 1 0.199852 0.399703 0.149872 1\n Ir Ir3 1 0.803034 0.606068 0.100657 1\n Ir Ir4 1 0.396607 0.793213 0.048393 1\n Ir Ir5 1 0.999514 0.999028 0.004888 1\n Ir Ir6 1 0.899420 0.798840 0.174971 1\n Ir Ir7 1 0.500454 0.000908 0.124647 1\n Ir Ir8 1 0.103387 0.206774 0.075543 1\n Ir Ir9 1 0.698847 0.397695 0.026482 1\n Ir Ir10 1 0.300043 0.600086 0.225281 1\n Ir Ir11 1 0.601153 0.202305 0.448518 1\n Ir Ir12 1 0.196613 0.393226 0.399457 1\n Ir Ir13 1 0.799546 0.599092 0.350353 1\n Ir Ir14 1 0.400580 0.801160 0.300029 1\n Ir Ir15 1 0.999957 0.999914 0.249719 1\n Ir Ir16 1 0.903393 0.806787 0.426607 1\n Ir Ir17 1 0.496966 0.993932 0.374343 1\n Ir Ir18 1 0.100148 0.200297 0.325128 1\n Ir Ir19 1 0.700375 0.400749 0.275109 1\n Ir Ir20 1 0.300486 0.600972 0.470112 1\n", "surface_energy": 3.036825336964112, "surface_energy_EV_PER_ANG2": 0.189543737736627, "tasks": { "OUC": 504, "slab": 590 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74121540\n_cell_length_b 12.85852929\n_cell_length_c 40.10038386\n_cell_angle_alpha 98.37730424\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir\n_chemical_formula_sum Ir48\n_cell_volume 1398.37684396\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.000000 0.109375 0.734375 1\n Ir Ir2 1 0.000000 0.942708 0.567708 1\n Ir Ir3 1 0.000000 0.776042 0.401042 1\n Ir Ir4 1 0.000000 0.817708 0.692708 1\n Ir Ir5 1 0.000000 0.651042 0.526042 1\n Ir Ir6 1 0.000000 0.484375 0.359375 1\n Ir Ir7 1 0.000000 0.463542 0.713542 1\n Ir Ir8 1 0.000000 0.296875 0.546875 1\n Ir Ir9 1 0.000000 0.130208 0.380208 1\n Ir Ir10 1 0.000000 0.171875 0.671875 1\n Ir Ir11 1 0.000000 0.005208 0.505208 1\n Ir Ir12 1 0.000000 0.838542 0.338542 1\n Ir Ir13 1 0.000000 0.880208 0.630208 1\n Ir Ir14 1 0.000000 0.713542 0.463542 1\n Ir Ir15 1 0.000000 0.546875 0.296875 1\n Ir Ir16 1 0.000000 0.255208 0.255208 1\n Ir Ir17 1 0.000000 0.588542 0.588542 1\n Ir Ir18 1 0.000000 0.421875 0.421875 1\n Ir Ir19 1 0.000000 0.526042 0.651042 1\n Ir Ir20 1 0.000000 0.359375 0.484375 1\n Ir Ir21 1 0.000000 0.192708 0.317708 1\n Ir Ir22 1 0.000000 0.234375 0.609375 1\n Ir Ir23 1 0.000000 0.067708 0.442708 1\n Ir Ir24 1 0.000000 0.901042 0.276042 1\n Ir Ir25 1 0.500000 0.994792 0.682292 1\n Ir Ir26 1 0.500000 0.828125 0.515625 1\n Ir Ir27 1 0.500000 0.661458 0.348958 1\n Ir Ir28 1 0.500000 0.703125 0.640625 1\n Ir Ir29 1 0.500000 0.536458 0.473958 1\n Ir Ir30 1 0.500000 0.369792 0.307292 1\n Ir Ir31 1 0.500000 0.348958 0.661458 1\n Ir Ir32 1 0.500000 0.182292 0.494792 1\n Ir Ir33 1 0.500000 0.015625 0.328125 1\n Ir Ir34 1 0.500000 0.057292 0.619792 1\n Ir Ir35 1 0.500000 0.890625 0.453125 1\n Ir Ir36 1 0.500000 0.723958 0.286458 1\n Ir Ir37 1 0.500000 0.932292 0.744792 1\n Ir Ir38 1 0.500000 0.765625 0.578125 1\n Ir Ir39 1 0.500000 0.598958 0.411458 1\n Ir Ir40 1 0.500000 0.640625 0.703125 1\n Ir Ir41 1 0.500000 0.473958 0.536458 1\n Ir Ir42 1 0.500000 0.307292 0.369792 1\n Ir Ir43 1 0.500000 0.411458 0.598958 1\n Ir Ir44 1 0.500000 0.244792 0.432292 1\n Ir Ir45 1 0.500000 0.078125 0.265625 1\n Ir Ir46 1 0.500000 0.286458 0.723958 1\n Ir Ir47 1 0.500000 0.119792 0.557292 1\n Ir Ir48 1 0.500000 0.953125 0.390625 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74121540\n_cell_length_b 12.85852929\n_cell_length_c 40.10038386\n_cell_angle_alpha 98.37730424\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir\n_chemical_formula_sum Ir48\n_cell_volume 1398.37684396\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.000000 0.110843 0.732617 1\n Ir Ir2 1 0.000000 0.942381 0.568148 1\n Ir Ir3 1 0.000000 0.775687 0.400713 1\n Ir Ir4 1 0.000000 0.813491 0.695299 1\n Ir Ir5 1 0.000000 0.651012 0.526035 1\n Ir Ir6 1 0.000000 0.483091 0.358784 1\n Ir Ir7 1 0.000000 0.462110 0.712429 1\n Ir Ir8 1 0.000000 0.296161 0.546865 1\n Ir Ir9 1 0.000000 0.130188 0.379596 1\n Ir Ir10 1 0.000000 0.173159 0.671248 1\n Ir Ir11 1 0.000000 0.004819 0.505548 1\n Ir Ir12 1 0.000000 0.838565 0.338553 1\n Ir Ir13 1 0.000000 0.879919 0.630650 1\n Ir Ir14 1 0.000000 0.713859 0.463477 1\n Ir Ir15 1 0.000000 0.551152 0.297775 1\n Ir Ir16 1 0.000000 0.247400 0.258102 1\n Ir Ir17 1 0.000000 0.587889 0.588601 1\n Ir Ir18 1 0.000000 0.423156 0.421476 1\n Ir Ir19 1 0.000000 0.526096 0.650909 1\n Ir Ir20 1 0.000000 0.359789 0.484276 1\n Ir Ir21 1 0.000000 0.193091 0.318266 1\n Ir Ir22 1 0.000000 0.234685 0.609409 1\n Ir Ir23 1 0.000000 0.067908 0.442751 1\n Ir Ir24 1 0.000000 0.902527 0.277303 1\n Ir Ir25 1 0.500000 0.994409 0.681734 1\n Ir Ir26 1 0.500000 0.827711 0.515724 1\n Ir Ir27 1 0.500000 0.661404 0.349091 1\n Ir Ir28 1 0.500000 0.704409 0.641216 1\n Ir Ir29 1 0.500000 0.536488 0.473965 1\n Ir Ir30 1 0.500000 0.374009 0.304701 1\n Ir Ir31 1 0.500000 0.348935 0.661447 1\n Ir Ir32 1 0.500000 0.182681 0.494452 1\n Ir Ir33 1 0.500000 0.014341 0.328752 1\n Ir Ir34 1 0.500000 0.057312 0.620404 1\n Ir Ir35 1 0.500000 0.891339 0.453135 1\n Ir Ir36 1 0.500000 0.725390 0.287571 1\n Ir Ir37 1 0.500000 0.940100 0.741898 1\n Ir Ir38 1 0.500000 0.764344 0.578524 1\n Ir Ir39 1 0.500000 0.599611 0.411399 1\n Ir Ir40 1 0.500000 0.636348 0.702225 1\n Ir Ir41 1 0.500000 0.473641 0.536523 1\n Ir Ir42 1 0.500000 0.307581 0.369350 1\n Ir Ir43 1 0.500000 0.411813 0.599287 1\n Ir Ir44 1 0.500000 0.245119 0.431852 1\n Ir Ir45 1 0.500000 0.076657 0.267383 1\n Ir Ir46 1 0.500000 0.284973 0.722697 1\n Ir Ir47 1 0.500000 0.119592 0.557249 1\n Ir Ir48 1 0.500000 0.952815 0.390591 1\n", "surface_energy": 2.498946652047587, "surface_energy_EV_PER_ANG2": 0.15597198925738792, "tasks": { "OUC": 2383, "slab": 2431 } }, { "area_fraction": 0.12411860347027559, "initial_structure": "# generated using pymatgen\ndata_Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74125217\n_cell_length_b 2.74125217\n_cell_length_c 23.26029900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir\n_chemical_formula_sum Ir6\n_cell_volume 174.788667191\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.000000 0.000000 0.000000 1\n Ir Ir2 1 0.500000 0.500000 0.916667 1\n Ir Ir3 1 0.000000 0.000000 0.833333 1\n Ir Ir4 1 0.500000 0.500000 0.750000 1\n Ir Ir5 1 0.000000 0.000000 0.666667 1\n Ir Ir6 1 0.500000 0.500000 0.583333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74125217\n_cell_length_b 2.74125217\n_cell_length_c 23.26029900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir\n_chemical_formula_sum Ir6\n_cell_volume 174.788667191\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.000000 0.000000 0.996264 1\n Ir Ir2 1 0.500000 0.500000 0.917347 1\n Ir Ir3 1 0.000000 0.000000 0.833578 1\n Ir Ir4 1 0.500000 0.500000 0.749755 1\n Ir Ir5 1 0.000000 0.000000 0.665987 1\n Ir Ir6 1 0.500000 0.500000 0.587069 1\n", "surface_energy": 2.817712843555761, "surface_energy_EV_PER_ANG2": 0.1758678109456152, "tasks": { "OUC": 500, "slab": 581 } }, { "area_fraction": 0.05368967416786348, "initial_structure": "# generated using pymatgen\ndata_Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74130591\n_cell_length_b 6.71474818\n_cell_length_c 37.98418277\n_cell_angle_alpha 89.99517184\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir\n_chemical_formula_sum Ir24\n_cell_volume 699.181644769\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.000000 0.000000 0.000000 1\n Ir Ir2 1 0.000000 0.333334 0.041667 1\n Ir Ir3 1 0.000000 0.666666 0.083333 1\n Ir Ir4 1 0.000000 0.000000 0.125000 1\n Ir Ir5 1 0.000000 0.333334 0.166667 1\n Ir Ir6 1 0.000000 0.666666 0.208333 1\n Ir Ir7 1 0.500000 0.000000 0.062500 1\n Ir Ir8 1 0.500000 0.333334 0.104167 1\n Ir Ir9 1 0.500000 0.666666 0.145833 1\n Ir Ir10 1 0.500000 0.000000 0.187500 1\n Ir Ir11 1 0.500000 0.333334 0.229167 1\n Ir Ir12 1 0.500000 0.666666 0.020833 1\n Ir Ir13 1 0.000000 0.000000 0.250000 1\n Ir Ir14 1 0.000000 0.333334 0.291667 1\n Ir Ir15 1 0.000000 0.666666 0.333333 1\n Ir Ir16 1 0.000000 0.000000 0.375000 1\n Ir Ir17 1 0.000000 0.333334 0.416667 1\n Ir Ir18 1 0.000000 0.666666 0.458333 1\n Ir Ir19 1 0.500000 0.000000 0.312500 1\n Ir Ir20 1 0.500000 0.333334 0.354167 1\n Ir Ir21 1 0.500000 0.666666 0.395833 1\n Ir Ir22 1 0.500000 0.000000 0.437500 1\n Ir Ir23 1 0.500000 0.333334 0.479167 1\n Ir Ir24 1 0.500000 0.666666 0.270833 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74130591\n_cell_length_b 6.71474818\n_cell_length_c 37.98418277\n_cell_angle_alpha 89.99517184\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir\n_chemical_formula_sum Ir24\n_cell_volume 699.181644769\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.000000 0.986867 0.004034 1\n Ir Ir2 1 0.000000 0.335956 0.039991 1\n Ir Ir3 1 0.000000 0.664613 0.084369 1\n Ir Ir4 1 0.000000 0.001956 0.124896 1\n Ir Ir5 1 0.000000 0.333279 0.166259 1\n Ir Ir6 1 0.000000 0.666902 0.208312 1\n Ir Ir7 1 0.500000 0.003583 0.063202 1\n Ir Ir8 1 0.500000 0.333459 0.103614 1\n Ir Ir9 1 0.500000 0.668041 0.145864 1\n Ir Ir10 1 0.500000 0.999541 0.187813 1\n Ir Ir11 1 0.500000 0.333332 0.228732 1\n Ir Ir12 1 0.500000 0.666252 0.023074 1\n Ir Ir13 1 0.000000 0.000002 0.250435 1\n Ir Ir14 1 0.000000 0.333793 0.291354 1\n Ir Ir15 1 0.000000 0.665291 0.333302 1\n Ir Ir16 1 0.000000 0.999875 0.375553 1\n Ir Ir17 1 0.000000 0.329751 0.415965 1\n Ir Ir18 1 0.000000 0.667080 0.456092 1\n Ir Ir19 1 0.500000 0.000055 0.312908 1\n Ir Ir20 1 0.500000 0.331378 0.354271 1\n Ir Ir21 1 0.500000 0.668719 0.394797 1\n Ir Ir22 1 0.500000 0.997378 0.439176 1\n Ir Ir23 1 0.500000 0.346467 0.475133 1\n Ir Ir24 1 0.500000 0.666430 0.270854 1\n", "surface_energy": 2.709053988394063, "surface_energy_EV_PER_ANG2": 0.16908585832725348, "tasks": { "OUC": 514, "slab": 589 } }, { "area_fraction": 0.05085607242593379, "initial_structure": "# generated using pymatgen\ndata_Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74132571\n_cell_length_b 11.30295040\n_cell_length_c 22.60466532\n_cell_angle_alpha 93.36794789\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir\n_chemical_formula_sum Ir24\n_cell_volume 699.197395326\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.000000 0.729167 0.364583 1\n Ir Ir2 1 0.000000 0.312500 0.322917 1\n Ir Ir3 1 0.000000 0.895833 0.281250 1\n Ir Ir4 1 0.500000 0.520833 0.343750 1\n Ir Ir5 1 0.500000 0.104167 0.302083 1\n Ir Ir6 1 0.500000 0.687500 0.260417 1\n Ir Ir7 1 0.000000 0.979167 0.489583 1\n Ir Ir8 1 0.000000 0.562500 0.447917 1\n Ir Ir9 1 0.000000 0.145833 0.406250 1\n Ir Ir10 1 0.500000 0.770833 0.468750 1\n Ir Ir11 1 0.500000 0.354167 0.427083 1\n Ir Ir12 1 0.500000 0.937500 0.385417 1\n Ir Ir13 1 0.000000 0.229167 0.614583 1\n Ir Ir14 1 0.000000 0.812500 0.572917 1\n Ir Ir15 1 0.000000 0.395833 0.531250 1\n Ir Ir16 1 0.500000 0.020833 0.593750 1\n Ir Ir17 1 0.500000 0.604167 0.552083 1\n Ir Ir18 1 0.500000 0.187500 0.510417 1\n Ir Ir19 1 0.000000 0.479167 0.739583 1\n Ir Ir20 1 0.000000 0.062500 0.697917 1\n Ir Ir21 1 0.000000 0.645833 0.656250 1\n Ir Ir22 1 0.500000 0.270833 0.718750 1\n Ir Ir23 1 0.500000 0.854167 0.677083 1\n Ir Ir24 1 0.500000 0.437500 0.635417 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74132571\n_cell_length_b 11.30295040\n_cell_length_c 22.60466532\n_cell_angle_alpha 93.36794789\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir\n_chemical_formula_sum Ir24\n_cell_volume 699.197395326\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 1.000000 0.725522 0.365411 1\n Ir Ir2 1 1.000000 0.311919 0.325457 1\n Ir Ir3 1 1.000000 0.896346 0.284221 1\n Ir Ir4 1 0.500000 0.517651 0.341455 1\n Ir Ir5 1 0.500000 0.102534 0.304342 1\n Ir Ir6 1 0.500000 0.696998 0.265838 1\n Ir Ir7 1 0.000000 0.979874 0.489568 1\n Ir Ir8 1 1.000000 0.562524 0.447725 1\n Ir Ir9 1 1.000000 0.146354 0.406445 1\n Ir Ir10 1 0.500000 0.771617 0.468654 1\n Ir Ir11 1 0.500000 0.354724 0.427410 1\n Ir Ir12 1 0.500000 0.938498 0.386429 1\n Ir Ir13 1 1.000000 0.228169 0.613573 1\n Ir Ir14 1 0.000000 0.811943 0.572588 1\n Ir Ir15 1 1.000000 0.395052 0.531344 1\n Ir Ir16 1 0.500000 0.020312 0.593555 1\n Ir Ir17 1 0.500000 0.604148 0.552267 1\n Ir Ir18 1 0.500000 0.186796 0.510436 1\n Ir Ir19 1 1.000000 0.469660 0.734157 1\n Ir Ir20 1 1.000000 0.064127 0.695663 1\n Ir Ir21 1 0.000000 0.649011 0.658546 1\n Ir Ir22 1 0.500000 0.270334 0.715784 1\n Ir Ir23 1 0.500000 0.854734 0.674543 1\n Ir Ir24 1 0.500000 0.441152 0.634590 1\n", "surface_energy": 2.5577600099902678, "surface_energy_EV_PER_ANG2": 0.15964283049992117, "tasks": { "OUC": 2402, "slab": 2513 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74784518\n_cell_length_b 6.12931917\n_cell_length_c 24.97749363\n_cell_angle_alpha 92.82232624\n_cell_angle_beta 93.64452320\n_cell_angle_gamma 104.95735434\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir\n_chemical_formula_sum Ir24\n_cell_volume 699.197337999\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.906250 0.270833 0.364583 1\n Ir Ir2 1 0.156250 0.104167 0.281250 1\n Ir Ir3 1 0.031250 0.687500 0.322917 1\n Ir Ir4 1 0.593750 0.895833 0.302083 1\n Ir Ir5 1 0.468750 0.479167 0.343750 1\n Ir Ir6 1 0.718750 0.312500 0.260417 1\n Ir Ir7 1 0.531250 0.020833 0.489583 1\n Ir Ir8 1 0.781250 0.854167 0.406250 1\n Ir Ir9 1 0.656250 0.437500 0.447917 1\n Ir Ir10 1 0.218750 0.645833 0.427083 1\n Ir Ir11 1 0.093750 0.229167 0.468750 1\n Ir Ir12 1 0.343750 0.062500 0.385417 1\n Ir Ir13 1 0.156250 0.770833 0.614583 1\n Ir Ir14 1 0.406250 0.604167 0.531250 1\n Ir Ir15 1 0.281250 0.187500 0.572917 1\n Ir Ir16 1 0.843750 0.395833 0.552083 1\n Ir Ir17 1 0.718750 0.979167 0.593750 1\n Ir Ir18 1 0.968750 0.812500 0.510417 1\n Ir Ir19 1 0.781250 0.520833 0.739583 1\n Ir Ir20 1 0.031250 0.354167 0.656250 1\n Ir Ir21 1 0.906250 0.937500 0.697917 1\n Ir Ir22 1 0.468750 0.145833 0.677083 1\n Ir Ir23 1 0.343750 0.729167 0.718750 1\n Ir Ir24 1 0.593750 0.562500 0.635417 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74784518\n_cell_length_b 6.12931917\n_cell_length_c 24.97749363\n_cell_angle_alpha 92.82232624\n_cell_angle_beta 93.64452320\n_cell_angle_gamma 104.95735434\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir\n_chemical_formula_sum Ir24\n_cell_volume 699.197337999\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.911196 0.273417 0.365587 1\n Ir Ir2 1 0.155616 0.105609 0.285228 1\n Ir Ir3 1 0.027214 0.687990 0.321947 1\n Ir Ir4 1 0.593002 0.900688 0.304295 1\n Ir Ir5 1 0.466217 0.486817 0.341053 1\n Ir Ir6 1 0.712671 0.300347 0.267413 1\n Ir Ir7 1 0.532603 0.020035 0.489100 1\n Ir Ir8 1 0.784144 0.851884 0.406730 1\n Ir Ir9 1 0.661337 0.438912 0.448119 1\n Ir Ir10 1 0.221881 0.644221 0.426816 1\n Ir Ir11 1 0.098937 0.229809 0.468304 1\n Ir Ir12 1 0.347724 0.060909 0.386854 1\n Ir Ir13 1 0.152277 0.772424 0.613146 1\n Ir Ir14 1 0.401063 0.603525 0.531696 1\n Ir Ir15 1 0.278119 0.189112 0.573184 1\n Ir Ir16 1 0.838663 0.394421 0.551881 1\n Ir Ir17 1 0.715856 0.981450 0.593270 1\n Ir Ir18 1 0.967397 0.813298 0.510900 1\n Ir Ir19 1 0.787329 0.532986 0.732587 1\n Ir Ir20 1 0.033783 0.346517 0.658947 1\n Ir Ir21 1 0.906998 0.932645 0.695705 1\n Ir Ir22 1 0.472786 0.145343 0.678053 1\n Ir Ir23 1 0.344384 0.727725 0.714772 1\n Ir Ir24 1 0.588804 0.559916 0.634413 1\n", "surface_energy": 2.857059973001418, "surface_energy_EV_PER_ANG2": 0.1783236657139347, "tasks": { "OUC": 2852, "slab": 2857 } }, { "area_fraction": 0.09238385051145384, "initial_structure": "# generated using pymatgen\ndata_Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74080531\n_cell_length_b 8.22510650\n_cell_length_c 23.25755805\n_cell_angle_alpha 89.99287634\n_cell_angle_beta 90.00046632\n_cell_angle_gamma 89.98252577\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir\n_chemical_formula_sum Ir18\n_cell_volume 524.304767942\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.000004 0.444444 0.944444 1\n Ir Ir2 1 0.999996 0.888887 0.888888 1\n Ir Ir3 1 0.000000 0.000000 0.000000 1\n Ir Ir4 1 0.000000 0.333333 0.833333 1\n Ir Ir5 1 0.000006 0.777780 0.777778 1\n Ir Ir6 1 0.999994 0.222220 0.722222 1\n Ir Ir7 1 0.000000 0.666667 0.666667 1\n Ir Ir8 1 0.000004 0.111113 0.611112 1\n Ir Ir9 1 0.999996 0.555556 0.555556 1\n Ir Ir10 1 0.500004 0.611113 0.861112 1\n Ir Ir11 1 0.499996 0.055556 0.805556 1\n Ir Ir12 1 0.500000 0.166667 0.916667 1\n Ir Ir13 1 0.500000 0.500000 0.750000 1\n Ir Ir14 1 0.500004 0.944444 0.694444 1\n Ir Ir15 1 0.499996 0.388887 0.638888 1\n Ir Ir16 1 0.500000 0.833333 0.583333 1\n Ir Ir17 1 0.500006 0.277780 0.527778 1\n Ir Ir18 1 0.499994 0.722220 0.972222 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74080531\n_cell_length_b 8.22510650\n_cell_length_c 23.25755805\n_cell_angle_alpha 89.99287634\n_cell_angle_beta 90.00046632\n_cell_angle_gamma 89.98252577\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir\n_chemical_formula_sum Ir18\n_cell_volume 524.304767942\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.000129 0.448547 0.941953 1\n Ir Ir2 1 0.000056 0.889440 0.887470 1\n Ir Ir3 1 0.000030 0.987699 0.994653 1\n Ir Ir4 1 0.000017 0.329736 0.833495 1\n Ir Ir5 1 0.000004 0.776435 0.778791 1\n Ir Ir6 1 0.999989 0.224465 0.722491 1\n Ir Ir7 1 0.999942 0.669092 0.667985 1\n Ir Ir8 1 0.999957 0.107758 0.607415 1\n Ir Ir9 1 0.999916 0.556997 0.558665 1\n Ir Ir10 1 0.500049 0.608699 0.859793 1\n Ir Ir11 1 0.500008 0.053336 0.805290 1\n Ir Ir12 1 0.500044 0.170009 0.920361 1\n Ir Ir13 1 0.499992 0.501370 0.748985 1\n Ir Ir14 1 0.499982 0.948063 0.694283 1\n Ir Ir15 1 0.499943 0.388348 0.640312 1\n Ir Ir16 1 0.499884 0.829205 0.585824 1\n Ir Ir17 1 0.499978 0.290052 0.533122 1\n Ir Ir18 1 0.500079 0.720748 0.969112 1\n", "surface_energy": 2.5863299928859393, "surface_energy_EV_PER_ANG2": 0.16142602865728728, "tasks": { "OUC": 523, "slab": 591 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74132005\n_cell_length_b 6.12960059\n_cell_length_c 32.08630027\n_cell_angle_alpha 86.71372588\n_cell_angle_beta 87.55169844\n_cell_angle_gamma 77.07865319\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir\n_chemical_formula_sum Ir18\n_cell_volume 524.38811677\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.069445 0.597223 0.263889 1\n Ir Ir2 1 0.902778 0.763890 0.430556 1\n Ir Ir3 1 0.736112 0.930556 0.597222 1\n Ir Ir4 1 0.374999 0.958333 0.291667 1\n Ir Ir5 1 0.208333 0.124999 0.458333 1\n Ir Ir6 1 0.041666 0.291666 0.625000 1\n Ir Ir7 1 0.263889 0.736111 0.736111 1\n Ir Ir8 1 0.597222 0.402778 0.402778 1\n Ir Ir9 1 0.430556 0.569444 0.569444 1\n Ir Ir10 1 0.680556 0.319444 0.319444 1\n Ir Ir11 1 0.513889 0.486111 0.486111 1\n Ir Ir12 1 0.347222 0.652778 0.652778 1\n Ir Ir13 1 0.986112 0.680556 0.347222 1\n Ir Ir14 1 0.819445 0.847223 0.513889 1\n Ir Ir15 1 0.652778 0.013890 0.680556 1\n Ir Ir16 1 0.291666 0.041666 0.375000 1\n Ir Ir17 1 0.124999 0.208333 0.541667 1\n Ir Ir18 1 0.958333 0.374999 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74132005\n_cell_length_b 6.12960059\n_cell_length_c 32.08630027\n_cell_angle_alpha 86.71372588\n_cell_angle_beta 87.55169844\n_cell_angle_gamma 77.07865319\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir\n_chemical_formula_sum Ir18\n_cell_volume 524.38811677\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.062832 0.606215 0.268122 1\n Ir Ir2 1 0.903394 0.762861 0.430354 1\n Ir Ir3 1 0.735988 0.930192 0.597833 1\n Ir Ir4 1 0.376754 0.953148 0.293342 1\n Ir Ir5 1 0.209498 0.122583 0.458420 1\n Ir Ir6 1 0.043989 0.287181 0.624838 1\n Ir Ir7 1 0.270502 0.727119 0.731878 1\n Ir Ir8 1 0.597346 0.403142 0.402167 1\n Ir Ir9 1 0.429940 0.570473 0.569646 1\n Ir Ir10 1 0.685461 0.312374 0.316704 1\n Ir Ir11 1 0.514220 0.486064 0.485496 1\n Ir Ir12 1 0.347608 0.652935 0.651848 1\n Ir Ir13 1 0.985726 0.680399 0.348152 1\n Ir Ir14 1 0.819114 0.847270 0.514504 1\n Ir Ir15 1 0.647873 0.020960 0.683296 1\n Ir Ir16 1 0.289343 0.046151 0.375162 1\n Ir Ir17 1 0.123834 0.210749 0.541580 1\n Ir Ir18 1 0.956578 0.380184 0.706658 1\n", "surface_energy": 2.707938579664864, "surface_energy_EV_PER_ANG2": 0.16901623998698773, "tasks": { "OUC": 2321, "slab": 2674 } }, { "area_fraction": 0.010436301544043717, "initial_structure": "# generated using pymatgen\ndata_Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74118429\n_cell_length_b 4.74798845\n_cell_length_c 28.09215562\n_cell_angle_alpha 88.39216162\n_cell_angle_beta 87.20347791\n_cell_angle_gamma 73.22177442\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir\n_chemical_formula_sum Ir15\n_cell_volume 349.603497801\n_cell_formula_units_Z 15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.291667 0.125000 0.291667 1\n Ir Ir2 1 0.875000 0.041667 0.208333 1\n Ir Ir3 1 0.583333 0.583333 0.250000 1\n Ir Ir4 1 0.416667 0.750000 0.416667 1\n Ir Ir5 1 0.000000 0.666667 0.333333 1\n Ir Ir6 1 0.708333 0.208333 0.375000 1\n Ir Ir7 1 0.541667 0.375000 0.541667 1\n Ir Ir8 1 0.125000 0.291667 0.458333 1\n Ir Ir9 1 0.833333 0.833333 0.500000 1\n Ir Ir10 1 0.666667 0.000000 0.666667 1\n Ir Ir11 1 0.250000 0.916667 0.583333 1\n Ir Ir12 1 0.958333 0.458333 0.625000 1\n Ir Ir13 1 0.791667 0.625000 0.791667 1\n Ir Ir14 1 0.375000 0.541667 0.708333 1\n Ir Ir15 1 0.083333 0.083333 0.750000 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74118429\n_cell_length_b 4.74798845\n_cell_length_c 28.09215562\n_cell_angle_alpha 88.39216162\n_cell_angle_beta 87.20347791\n_cell_angle_gamma 73.22177442\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir\n_chemical_formula_sum Ir15\n_cell_volume 349.603497801\n_cell_formula_units_Z 15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.286801 0.133656 0.292742 1\n Ir Ir2 1 0.876519 0.032622 0.214339 1\n Ir Ir3 1 0.586688 0.579934 0.246688 1\n Ir Ir4 1 0.416454 0.751077 0.416016 1\n Ir Ir5 1 0.999212 0.668650 0.332926 1\n Ir Ir6 1 0.707760 0.209823 0.374657 1\n Ir Ir7 1 0.541884 0.374642 0.541590 1\n Ir Ir8 1 0.124783 0.292025 0.458410 1\n Ir Ir9 1 0.833333 0.833333 0.500000 1\n Ir Ir10 1 0.667455 0.998017 0.667074 1\n Ir Ir11 1 0.250213 0.915590 0.583984 1\n Ir Ir12 1 0.958906 0.456843 0.625343 1\n Ir Ir13 1 0.790148 0.634045 0.785661 1\n Ir Ir14 1 0.379866 0.533011 0.707258 1\n Ir Ir15 1 0.079978 0.086732 0.753312 1\n", "surface_energy": 2.8466341471333063, "surface_energy_EV_PER_ANG2": 0.1776729368162337, "tasks": { "OUC": 2349, "slab": 2511 } }, { "area_fraction": 0.6685154978804296, "initial_structure": "# generated using pymatgen\ndata_Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74111782\n_cell_length_b 2.74111782\n_cell_length_c 26.86315193\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir\n_chemical_formula_sum Ir6\n_cell_volume 174.800635296\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.333334 0.666668 0.083333 1\n Ir Ir2 1 0.000000 0.000000 0.000000 1\n Ir Ir3 1 0.666666 0.333332 0.166667 1\n Ir Ir4 1 0.333334 0.666668 0.333333 1\n Ir Ir5 1 0.000000 0.000000 0.250000 1\n Ir Ir6 1 0.666666 0.333332 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74111782\n_cell_length_b 2.74111782\n_cell_length_c 26.86315193\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir\n_chemical_formula_sum Ir6\n_cell_volume 174.800635296\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.333334 0.666668 0.083484 1\n Ir Ir2 1 0.000000 0.000000 0.001913 1\n Ir Ir3 1 0.666666 0.333332 0.166401 1\n Ir Ir4 1 0.333334 0.666668 0.333182 1\n Ir Ir5 1 0.000000 0.000000 0.250266 1\n Ir Ir6 1 0.666666 0.333332 0.414754 1\n", "surface_energy": 2.2844724481285525, "surface_energy_EV_PER_ANG2": 0.14258556173912273, "tasks": { "OUC": 505, "slab": 2029 } } ], "weighted_surface_energy": 2.4211051292145527, "weighted_surface_energy_EV_PER_ANG2": 0.15111350332166593 }, { "e_above_hull": 0, "material_id": "mp-81", "polymorph": 0, "pretty_formula": "Au", "shape_factor": 5.110997077237125, "spacegroup": { "number": 225, "symbol": "Fm-3m" }, "surface_anisotropy": 0.042361286413663525, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17334600\n_cell_length_b 7.75965206\n_cell_length_c 23.55058270\n_cell_angle_alpha 82.16981095\n_cell_angle_beta 84.91670559\n_cell_angle_gamma 74.40039281\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au20\n_cell_volume 726.633449972\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1 0.400000 0.762500 0.437500 1\n Au Au2 1 0.200000 0.262500 0.337500 1\n Au Au3 1 0.000000 0.512500 0.487500 1\n Au Au4 1 0.800000 0.012500 0.387500 1\n Au Au5 1 0.600000 0.512500 0.287500 1\n Au Au6 1 0.000000 0.637500 0.362500 1\n Au Au7 1 0.800000 0.137500 0.262500 1\n Au Au8 1 0.600000 0.387500 0.412500 1\n Au Au9 1 0.400000 0.887500 0.312500 1\n Au Au10 1 0.200000 0.137500 0.462500 1\n Au Au11 1 0.400000 0.512500 0.687500 1\n Au Au12 1 0.200000 0.012500 0.587500 1\n Au Au13 1 0.000000 0.262500 0.737500 1\n Au Au14 1 0.800000 0.762500 0.637500 1\n Au Au15 1 0.600000 0.262500 0.537500 1\n Au Au16 1 0.000000 0.387500 0.612500 1\n Au Au17 1 0.800000 0.887500 0.512500 1\n Au Au18 1 0.600000 0.137500 0.662500 1\n Au Au19 1 0.400000 0.637500 0.562500 1\n Au Au20 1 0.200000 0.887500 0.712500 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17334600\n_cell_length_b 7.75965206\n_cell_length_c 23.55058270\n_cell_angle_alpha 82.16981095\n_cell_angle_beta 84.91670559\n_cell_angle_gamma 74.40039281\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au20\n_cell_volume 726.633449972\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1 0.402344 0.758710 0.436602 1\n Au Au2 1 0.199348 0.267328 0.333977 1\n Au Au3 1 0.999458 0.514152 0.486932 1\n Au Au4 1 0.801165 0.007649 0.390022 1\n Au Au5 1 0.598375 0.511045 0.292205 1\n Au Au6 1 0.997980 0.645955 0.358085 1\n Au Au7 1 0.798986 0.130753 0.271275 1\n Au Au8 1 0.600511 0.385044 0.413935 1\n Au Au9 1 0.403121 0.886446 0.307312 1\n Au Au10 1 0.200127 0.138367 0.461379 1\n Au Au11 1 0.396879 0.513554 0.692688 1\n Au Au12 1 0.199489 0.014956 0.586065 1\n Au Au13 1 0.001014 0.269247 0.728725 1\n Au Au14 1 0.802020 0.754045 0.641915 1\n Au Au15 1 0.599873 0.261633 0.538621 1\n Au Au16 1 0.998835 0.392351 0.609978 1\n Au Au17 1 0.800542 0.885848 0.513068 1\n Au Au18 1 0.600652 0.132672 0.666023 1\n Au Au19 1 0.397656 0.641290 0.563398 1\n Au Au20 1 0.201625 0.888955 0.707795 1\n", "surface_energy": 0.913040841979634, "surface_energy_EV_PER_ANG2": 0.05698752963778437, "tasks": { "OUC": 2332, "slab": 2521 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.96222304\n_cell_length_b 8.27607500\n_cell_length_c 23.69778716\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au14\n_cell_volume 580.964998316\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1 0.000000 0.000000 0.593750 1\n Au Au2 1 0.000000 0.500000 0.593750 1\n Au Au3 1 0.000000 0.500000 0.718750 1\n Au Au4 1 0.500000 0.250000 0.656250 1\n Au Au5 1 0.500000 0.750000 0.656250 1\n Au Au6 1 0.500000 0.250000 0.531250 1\n Au Au7 1 0.500000 0.750000 0.531250 1\n Au Au8 1 0.000000 0.000000 0.343750 1\n Au Au9 1 0.000000 0.500000 0.343750 1\n Au Au10 1 0.000000 0.000000 0.468750 1\n Au Au11 1 0.000000 0.500000 0.468750 1\n Au Au12 1 0.500000 0.250000 0.406250 1\n Au Au13 1 0.500000 0.750000 0.406250 1\n Au Au14 1 0.500000 0.250000 0.281250 1\n", "is_reconstructed": true, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.96222304\n_cell_length_b 8.27607500\n_cell_length_c 23.69778716\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au14\n_cell_volume 580.964998316\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1 -0.000000 -0.001284 0.601742 1\n Au Au2 1 0.000000 0.498765 0.587887 1\n Au Au3 1 0.000000 0.499831 0.708024 1\n Au Au4 1 0.500000 0.245895 0.657434 1\n Au Au5 1 0.500000 0.754351 0.658338 1\n Au Au6 1 0.500000 0.239208 0.532156 1\n Au Au7 1 0.500000 0.757444 0.531757 1\n Au Au8 1 0.000000 -0.004351 0.341662 1\n Au Au9 1 0.000000 0.504105 0.342566 1\n Au Au10 1 0.000000 -0.007444 0.468243 1\n Au Au11 1 0.000000 0.510792 0.467844 1\n Au Au12 1 0.500000 0.251235 0.412113 1\n Au Au13 1 0.500000 0.751284 0.398258 1\n Au Au14 1 0.500000 0.250169 0.291976 1\n", "surface_energy": 0.827326141398106, "surface_energy_EV_PER_ANG2": 0.05163763857574512, "tasks": { "OUC": 478, "slab": 1737 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18000100\n_cell_length_b 6.57524417\n_cell_length_c 23.82028685\n_cell_angle_alpha 93.36136142\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au18\n_cell_volume 653.562991672\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1 0.000000 0.986112 0.347222 1\n Au Au2 1 0.000000 0.374999 0.291667 1\n Au Au3 1 0.000000 0.597222 0.402778 1\n Au Au4 1 0.500000 0.680556 0.319444 1\n Au Au5 1 0.500000 0.069445 0.263889 1\n Au Au6 1 0.500000 0.291666 0.375000 1\n Au Au7 1 0.000000 0.819445 0.513889 1\n Au Au8 1 0.000000 0.208333 0.458333 1\n Au Au9 1 0.000000 0.430556 0.569444 1\n Au Au10 1 0.500000 0.513889 0.486111 1\n Au Au11 1 0.500000 0.902778 0.430556 1\n Au Au12 1 0.500000 0.124999 0.541667 1\n Au Au13 1 0.000000 0.652778 0.680556 1\n Au Au14 1 0.000000 0.041666 0.625000 1\n Au Au15 1 0.000000 0.263889 0.736111 1\n Au Au16 1 0.500000 0.347222 0.652778 1\n Au Au17 1 0.500000 0.736112 0.597222 1\n Au Au18 1 0.500000 0.958333 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18000100\n_cell_length_b 6.57524417\n_cell_length_c 23.82028685\n_cell_angle_alpha 93.36136142\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au18\n_cell_volume 653.562991672\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1 0.000000 0.963477 0.342460 1\n Au Au2 1 0.000000 0.375172 0.293650 1\n Au Au3 1 0.000000 0.603714 0.403240 1\n Au Au4 1 0.500000 0.669018 0.313782 1\n Au Au5 1 0.500000 0.083771 0.272755 1\n Au Au6 1 0.500000 0.299478 0.377613 1\n Au Au7 1 0.000000 0.819221 0.513356 1\n Au Au8 1 0.000000 0.206710 0.457425 1\n Au Au9 1 0.000000 0.426051 0.570597 1\n Au Au10 1 0.500000 0.514113 0.486644 1\n Au Au11 1 0.500000 0.907283 0.429403 1\n Au Au12 1 0.500000 0.126622 0.542575 1\n Au Au13 1 0.000000 0.664316 0.686218 1\n Au Au14 1 0.000000 0.033854 0.622387 1\n Au Au15 1 0.000000 0.249563 0.727245 1\n Au Au16 1 0.500000 0.369857 0.657540 1\n Au Au17 1 0.500000 0.729620 0.596760 1\n Au Au18 1 0.500000 0.958160 0.706350 1\n", "surface_energy": 0.905758844268455, "surface_energy_EV_PER_ANG2": 0.056533023068846736, "tasks": { "OUC": 2307, "slab": 2517 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16790100\n_cell_length_b 5.11182197\n_cell_length_c 37.34198282\n_cell_angle_alpha 90.00000251\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.05871780\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au20\n_cell_volume 726.477586173\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1 0.600000 0.200000 0.200000 1\n Au Au2 1 0.200000 0.400000 0.150000 1\n Au Au3 1 0.800000 0.600000 0.100000 1\n Au Au4 1 0.400000 0.800000 0.050000 1\n Au Au5 1 0.000000 0.000000 0.000000 1\n Au Au6 1 0.900000 0.800000 0.175000 1\n Au Au7 1 0.500000 0.000000 0.125000 1\n Au Au8 1 0.100000 0.200000 0.075000 1\n Au Au9 1 0.700000 0.400000 0.025000 1\n Au Au10 1 0.300000 0.600000 0.225000 1\n Au Au11 1 0.600000 0.200000 0.450000 1\n Au Au12 1 0.200000 0.400000 0.400000 1\n Au Au13 1 0.800000 0.600000 0.350000 1\n Au Au14 1 0.400000 0.800000 0.300000 1\n Au Au15 1 0.000000 0.000000 0.250000 1\n Au Au16 1 0.900000 0.800000 0.425000 1\n Au Au17 1 0.500000 0.000000 0.375000 1\n Au Au18 1 0.100000 0.200000 0.325000 1\n Au Au19 1 0.700000 0.400000 0.275000 1\n Au Au20 1 0.300000 0.600000 0.475000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16790100\n_cell_length_b 5.11182197\n_cell_length_c 37.34198282\n_cell_angle_alpha 90.00000251\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.05871780\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au20\n_cell_volume 726.477586173\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1 0.599574 0.199148 0.199985 1\n Au Au2 1 0.199941 0.399881 0.149852 1\n Au Au3 1 0.803782 0.607564 0.099459 1\n Au Au4 1 0.391812 0.783625 0.047444 1\n Au Au5 1 0.002611 0.005222 0.005407 1\n Au Au6 1 0.900304 0.800607 0.175147 1\n Au Au7 1 0.499399 0.998798 0.124623 1\n Au Au8 1 0.103968 0.207936 0.076336 1\n Au Au9 1 0.698288 0.396576 0.022268 1\n Au Au10 1 0.299502 0.599003 0.224660 1\n Au Au11 1 0.601712 0.203424 0.452732 1\n Au Au12 1 0.196032 0.392064 0.398664 1\n Au Au13 1 0.800601 0.601202 0.350377 1\n Au Au14 1 0.399696 0.799393 0.299853 1\n Au Au15 1 0.000498 0.000997 0.250340 1\n Au Au16 1 0.908188 0.816375 0.427556 1\n Au Au17 1 0.496218 0.992436 0.375541 1\n Au Au18 1 0.100059 0.200119 0.325148 1\n Au Au19 1 0.700426 0.400852 0.275015 1\n Au Au20 1 0.297389 0.594778 0.469593 1\n", "surface_energy": 0.9058148917389612, "surface_energy_EV_PER_ANG2": 0.05653652127696596, "tasks": { "OUC": 477, "slab": 678 } }, { "area_fraction": 0.30690483377186556, "initial_structure": "# generated using pymatgen\ndata_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.96787424\n_cell_length_b 13.72582066\n_cell_length_c 43.27496615\n_cell_angle_alpha 98.56707245\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au48\n_cell_volume 1743.20122919\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1 0.000000 0.109375 0.734375 1\n Au Au2 1 0.000000 0.942708 0.567708 1\n Au Au3 1 0.000000 0.776042 0.401042 1\n Au Au4 1 0.000000 0.817708 0.692708 1\n Au Au5 1 0.000000 0.651042 0.526042 1\n Au Au6 1 0.000000 0.484375 0.359375 1\n Au Au7 1 0.000000 0.463542 0.713542 1\n Au Au8 1 0.000000 0.296875 0.546875 1\n Au Au9 1 0.000000 0.130208 0.380208 1\n Au Au10 1 0.000000 0.171875 0.671875 1\n Au Au11 1 0.000000 0.005208 0.505208 1\n Au Au12 1 0.000000 0.838542 0.338542 1\n Au Au13 1 0.000000 0.880208 0.630208 1\n Au Au14 1 0.000000 0.713542 0.463542 1\n Au Au15 1 0.000000 0.546875 0.296875 1\n Au Au16 1 0.000000 0.255208 0.255208 1\n Au Au17 1 0.000000 0.588542 0.588542 1\n Au Au18 1 0.000000 0.421875 0.421875 1\n Au Au19 1 0.000000 0.526042 0.651042 1\n Au Au20 1 0.000000 0.359375 0.484375 1\n Au Au21 1 0.000000 0.192708 0.317708 1\n Au Au22 1 0.000000 0.234375 0.609375 1\n Au Au23 1 0.000000 0.067708 0.442708 1\n Au Au24 1 0.000000 0.901042 0.276042 1\n Au Au25 1 0.500000 0.994792 0.682292 1\n Au Au26 1 0.500000 0.828125 0.515625 1\n Au Au27 1 0.500000 0.661458 0.348958 1\n Au Au28 1 0.500000 0.703125 0.640625 1\n Au Au29 1 0.500000 0.536458 0.473958 1\n Au Au30 1 0.500000 0.369792 0.307292 1\n Au Au31 1 0.500000 0.348958 0.661458 1\n Au Au32 1 0.500000 0.182292 0.494792 1\n Au Au33 1 0.500000 0.015625 0.328125 1\n Au Au34 1 0.500000 0.057292 0.619792 1\n Au Au35 1 0.500000 0.890625 0.453125 1\n Au Au36 1 0.500000 0.723958 0.286458 1\n Au Au37 1 0.500000 0.932292 0.744792 1\n Au Au38 1 0.500000 0.765625 0.578125 1\n Au Au39 1 0.500000 0.598958 0.411458 1\n Au Au40 1 0.500000 0.640625 0.703125 1\n Au Au41 1 0.500000 0.473958 0.536458 1\n Au Au42 1 0.500000 0.307292 0.369792 1\n Au Au43 1 0.500000 0.411458 0.598958 1\n Au Au44 1 0.500000 0.244792 0.432292 1\n Au Au45 1 0.500000 0.078125 0.265625 1\n Au Au46 1 0.500000 0.286458 0.723958 1\n Au Au47 1 0.500000 0.119792 0.557292 1\n Au Au48 1 0.500000 0.953125 0.390625 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.96787424\n_cell_length_b 13.72582066\n_cell_length_c 43.27496615\n_cell_angle_alpha 98.56707245\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au48\n_cell_volume 1743.20122919\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1 0.000000 0.119501 0.734971 1\n Au Au2 1 0.000000 0.942657 0.567477 1\n Au Au3 1 0.000000 0.775570 0.401142 1\n Au Au4 1 0.000000 0.806327 0.697028 1\n Au Au5 1 0.000000 0.651096 0.526104 1\n Au Au6 1 0.000000 0.482631 0.358023 1\n Au Au7 1 0.000000 0.460254 0.714293 1\n Au Au8 1 0.000000 0.296920 0.546907 1\n Au Au9 1 0.000000 0.130839 0.380570 1\n Au Au10 1 0.000000 0.171094 0.671444 1\n Au Au11 1 0.000000 0.005250 0.505110 1\n Au Au12 1 0.000000 0.839034 0.339015 1\n Au Au13 1 0.000000 0.877313 0.630051 1\n Au Au14 1 0.000000 0.713181 0.463413 1\n Au Au15 1 0.000000 0.556845 0.295724 1\n Au Au16 1 0.000000 0.242451 0.259606 1\n Au Au17 1 0.000000 0.590326 0.588771 1\n Au Au18 1 0.000000 0.421532 0.421904 1\n Au Au19 1 0.000000 0.526062 0.650293 1\n Au Au20 1 0.000000 0.359340 0.484419 1\n Au Au21 1 0.000000 0.196427 0.320120 1\n Au Au22 1 0.000000 0.234437 0.609290 1\n Au Au23 1 0.000000 0.067888 0.442718 1\n Au Au24 1 0.000000 0.898216 0.275675 1\n Au Au25 1 0.500000 0.991073 0.679880 1\n Au Au26 1 0.500000 0.828160 0.515581 1\n Au Au27 1 0.500000 0.661438 0.349707 1\n Au Au28 1 0.500000 0.704869 0.641977 1\n Au Au29 1 0.500000 0.536404 0.473896 1\n Au Au30 1 0.500000 0.381173 0.302972 1\n Au Au31 1 0.500000 0.348466 0.660985 1\n Au Au32 1 0.500000 0.182250 0.494890 1\n Au Au33 1 0.500000 0.016406 0.328556 1\n Au Au34 1 0.500000 0.056661 0.619430 1\n Au Au35 1 0.500000 0.890580 0.453093 1\n Au Au36 1 0.500000 0.727246 0.285707 1\n Au Au37 1 0.500000 0.945049 0.740394 1\n Au Au38 1 0.500000 0.765968 0.578096 1\n Au Au39 1 0.500000 0.597174 0.411229 1\n Au Au40 1 0.500000 0.630655 0.704276 1\n Au Au41 1 0.500000 0.474319 0.536587 1\n Au Au42 1 0.500000 0.310187 0.369949 1\n Au Au43 1 0.500000 0.411930 0.598858 1\n Au Au44 1 0.500000 0.244843 0.432523 1\n Au Au45 1 0.500000 0.067999 0.265029 1\n Au Au46 1 0.500000 0.289284 0.724325 1\n Au Au47 1 0.500000 0.119612 0.557282 1\n Au Au48 1 0.500000 0.953063 0.390710 1\n", "surface_energy": 0.7481346279501107, "surface_energy_EV_PER_ANG2": 0.046694892849394244, "tasks": { "OUC": 2396, "slab": 2430 } }, { "area_fraction": 0.08833880995310268, "initial_structure": "# generated using pymatgen\ndata_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.95090933\n_cell_length_b 2.95090933\n_cell_length_c 25.03929200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au6\n_cell_volume 218.03879675\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1 0.000000 0.000000 0.000000 1\n Au Au2 1 0.500000 0.500000 0.916667 1\n Au Au3 1 0.000000 0.000000 0.833333 1\n Au Au4 1 0.500000 0.500000 0.750000 1\n Au Au5 1 0.000000 0.000000 0.666667 1\n Au Au6 1 0.500000 0.500000 0.583333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.95090933\n_cell_length_b 2.95090933\n_cell_length_c 25.03929200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au6\n_cell_volume 218.03879675\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1 0.000000 0.000000 0.999429 1\n Au Au2 1 0.500000 0.500000 0.917189 1\n Au Au3 1 0.000000 0.000000 0.833579 1\n Au Au4 1 0.500000 0.500000 0.749754 1\n Au Au5 1 0.000000 0.000000 0.666145 1\n Au Au6 1 0.500000 0.500000 0.583904 1\n", "surface_energy": 0.8605976648037159, "surface_energy_EV_PER_ANG2": 0.053714283824231955, "tasks": { "OUC": 476, "slab": 646 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.95808930\n_cell_length_b 7.24408300\n_cell_length_c 20.35204828\n_cell_angle_alpha 90.14377855\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au12\n_cell_volume 436.115431752\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1 0.000000 0.000000 0.000000 1\n Au Au2 1 0.000000 0.333333 0.083331 1\n Au Au3 1 0.000000 0.666667 0.166669 1\n Au Au4 1 0.000000 0.000000 0.250000 1\n Au Au5 1 0.000000 0.333333 0.333331 1\n Au Au6 1 0.000000 0.666667 0.416669 1\n Au Au7 1 0.500000 0.000000 0.125000 1\n Au Au8 1 0.500000 0.333320 0.208340 1\n Au Au9 1 0.500000 0.666680 0.291660 1\n Au Au10 1 0.500000 0.000000 0.375000 1\n Au Au11 1 0.500000 0.333320 0.458340 1\n Au Au12 1 0.500000 0.666680 0.041660 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.95808930\n_cell_length_b 7.24408300\n_cell_length_c 20.35204828\n_cell_angle_alpha 90.14377855\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au12\n_cell_volume 436.115431752\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1 1.000000 0.973203 0.009034 1\n Au Au2 1 1.000000 0.327940 0.076209 1\n Au Au3 1 1.000000 0.664786 0.166273 1\n Au Au4 1 0.000000 0.996916 0.251058 1\n Au Au5 1 0.000000 0.326507 0.330143 1\n Au Au6 1 0.000000 0.685347 0.418265 1\n Au Au7 1 0.500000 0.006770 0.128170 1\n Au Au8 1 0.500000 0.336425 0.207281 1\n Au Au9 1 0.500000 0.668536 0.292051 1\n Au Au10 1 0.500000 0.005396 0.382150 1\n Au Au11 1 0.500000 0.360137 0.449291 1\n Au Au12 1 0.500000 0.648036 0.040075 1\n", "surface_energy": 0.8215336464973797, "surface_energy_EV_PER_ANG2": 0.05127609946418014, "tasks": { "OUC": 486, "slab": 1275 } }, { "area_fraction": 0.5710896515223596, "initial_structure": "# generated using pymatgen\ndata_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.98308411\n_cell_length_b 12.11466349\n_cell_length_c 24.24461097\n_cell_angle_alpha 95.18372489\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au24\n_cell_volume 872.59397747\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1 0.000000 0.729167 0.364583 1\n Au Au2 1 0.000000 0.312508 0.322918 1\n Au Au3 1 0.000000 0.895826 0.281248 1\n Au Au4 1 0.500000 0.520826 0.343748 1\n Au Au5 1 0.500000 0.104167 0.302083 1\n Au Au6 1 0.500000 0.687508 0.260418 1\n Au Au7 1 0.000000 0.979167 0.489583 1\n Au Au8 1 0.000000 0.562508 0.447918 1\n Au Au9 1 0.000000 0.145826 0.406248 1\n Au Au10 1 0.500000 0.770826 0.468748 1\n Au Au11 1 0.500000 0.354167 0.427083 1\n Au Au12 1 0.500000 0.937508 0.385418 1\n Au Au13 1 0.000000 0.229167 0.614583 1\n Au Au14 1 0.000000 0.812508 0.572918 1\n Au Au15 1 0.000000 0.395826 0.531248 1\n Au Au16 1 0.500000 0.020826 0.593748 1\n Au Au17 1 0.500000 0.604167 0.552083 1\n Au Au18 1 0.500000 0.187508 0.510418 1\n Au Au19 1 0.000000 0.479167 0.739583 1\n Au Au20 1 0.000000 0.062508 0.697918 1\n Au Au21 1 0.000000 0.645826 0.656248 1\n Au Au22 1 0.500000 0.270826 0.718748 1\n Au Au23 1 0.500000 0.854167 0.677083 1\n Au Au24 1 0.500000 0.437508 0.635418 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.98308411\n_cell_length_b 12.11466349\n_cell_length_c 24.24461097\n_cell_angle_alpha 95.18372489\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au24\n_cell_volume 872.59397747\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1 0.000000 0.718185 0.367990 1\n Au Au2 1 0.000000 0.306637 0.320592 1\n Au Au3 1 0.000000 0.904644 0.281172 1\n Au Au4 1 0.500000 0.510923 0.335190 1\n Au Au5 1 0.500000 0.104594 0.301700 1\n Au Au6 1 0.500000 0.702552 0.268057 1\n Au Au7 1 0.000000 0.977978 0.489541 1\n Au Au8 1 0.000000 0.557927 0.447052 1\n Au Au9 1 1.000000 0.143384 0.407338 1\n Au Au10 1 0.500000 0.768540 0.470251 1\n Au Au11 1 0.500000 0.353196 0.425402 1\n Au Au12 1 0.500000 0.932108 0.386530 1\n Au Au13 1 1.000000 0.234594 0.613471 1\n Au Au14 1 1.000000 0.813483 0.574584 1\n Au Au15 1 0.000000 0.398129 0.529745 1\n Au Au16 1 0.500000 0.023274 0.592662 1\n Au Au17 1 0.500000 0.608749 0.552951 1\n Au Au18 1 0.500000 0.188645 0.510463 1\n Au Au19 1 1.000000 0.464094 0.731935 1\n Au Au20 1 1.000000 0.062059 0.698288 1\n Au Au21 1 1.000000 0.655763 0.664809 1\n Au Au22 1 0.500000 0.261997 0.718833 1\n Au Au23 1 0.500000 0.860044 0.679431 1\n Au Au24 1 0.500000 0.448508 0.632004 1\n", "surface_energy": 0.7476125470215019, "surface_energy_EV_PER_ANG2": 0.04666230711935406, "tasks": { "OUC": 2376, "slab": 2532 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12223013\n_cell_length_b 6.61831610\n_cell_length_c 26.75116761\n_cell_angle_alpha 92.45111450\n_cell_angle_beta 93.16767464\n_cell_angle_gamma 105.20724634\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au24\n_cell_volume 872.241527748\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1 0.906250 0.270833 0.364583 1\n Au Au2 1 0.156250 0.104167 0.281250 1\n Au Au3 1 0.031250 0.687500 0.322917 1\n Au Au4 1 0.593750 0.895833 0.302083 1\n Au Au5 1 0.468750 0.479167 0.343750 1\n Au Au6 1 0.718750 0.312500 0.260417 1\n Au Au7 1 0.531250 0.020833 0.489583 1\n Au Au8 1 0.781250 0.854167 0.406250 1\n Au Au9 1 0.656250 0.437500 0.447917 1\n Au Au10 1 0.218750 0.645833 0.427083 1\n Au Au11 1 0.093750 0.229167 0.468750 1\n Au Au12 1 0.343750 0.062500 0.385417 1\n Au Au13 1 0.156250 0.770833 0.614583 1\n Au Au14 1 0.406250 0.604167 0.531250 1\n Au Au15 1 0.281250 0.187500 0.572917 1\n Au Au16 1 0.843750 0.395833 0.552083 1\n Au Au17 1 0.718750 0.979167 0.593750 1\n Au Au18 1 0.968750 0.812500 0.510417 1\n Au Au19 1 0.781250 0.520833 0.739583 1\n Au Au20 1 0.031250 0.354167 0.656250 1\n Au Au21 1 0.906250 0.937500 0.697917 1\n Au Au22 1 0.468750 0.145833 0.677083 1\n Au Au23 1 0.343750 0.729167 0.718750 1\n Au Au24 1 0.593750 0.562500 0.635417 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12223013\n_cell_length_b 6.61831610\n_cell_length_c 26.75116761\n_cell_angle_alpha 92.45111450\n_cell_angle_beta 93.16767464\n_cell_angle_gamma 105.20724634\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au24\n_cell_volume 872.241527748\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1 0.918068 0.280279 0.367757 1\n Au Au2 1 0.158460 0.103948 0.283726 1\n Au Au3 1 0.025699 0.688598 0.317237 1\n Au Au4 1 0.591894 0.891965 0.300763 1\n Au Au5 1 0.461656 0.492911 0.339673 1\n Au Au6 1 0.722087 0.297473 0.268895 1\n Au Au7 1 0.531171 0.021899 0.489904 1\n Au Au8 1 0.783281 0.853207 0.406039 1\n Au Au9 1 0.653233 0.438646 0.447162 1\n Au Au10 1 0.222515 0.650159 0.426870 1\n Au Au11 1 0.091025 0.229532 0.469166 1\n Au Au12 1 0.348404 0.064116 0.386052 1\n Au Au13 1 0.151596 0.769217 0.613948 1\n Au Au14 1 0.408975 0.603802 0.530834 1\n Au Au15 1 0.277485 0.183174 0.573130 1\n Au Au16 1 0.846767 0.394687 0.552838 1\n Au Au17 1 0.716719 0.980127 0.593961 1\n Au Au18 1 0.968829 0.811434 0.510096 1\n Au Au19 1 0.777913 0.535860 0.731105 1\n Au Au20 1 0.038344 0.340423 0.660327 1\n Au Au21 1 0.908106 0.941368 0.699237 1\n Au Au22 1 0.474301 0.144735 0.682763 1\n Au Au23 1 0.341540 0.729386 0.716274 1\n Au Au24 1 0.581932 0.553054 0.632243 1\n", "surface_energy": 0.8482989866999404, "surface_energy_EV_PER_ANG2": 0.05294666067889175, "tasks": { "OUC": 2851, "slab": 2862 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.96291122\n_cell_length_b 8.83343836\n_cell_length_c 24.99653703\n_cell_angle_alpha 90.15007158\n_cell_angle_beta 90.04072133\n_cell_angle_gamma 90.13670029\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au18\n_cell_volume 654.222430809\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1 0.999991 0.444449 0.944445 1\n Au Au2 1 0.000029 0.888892 0.888893 1\n Au Au3 1 0.000000 0.000000 0.000000 1\n Au Au4 1 0.999997 0.333335 0.833333 1\n Au Au5 1 0.000012 0.777788 0.777776 1\n Au Au6 1 0.999988 0.222212 0.722224 1\n Au Au7 1 0.000003 0.666665 0.666667 1\n Au Au8 1 0.999971 0.111108 0.611107 1\n Au Au9 1 0.000009 0.555551 0.555555 1\n Au Au10 1 0.499971 0.611108 0.861107 1\n Au Au11 1 0.500009 0.055551 0.805555 1\n Au Au12 1 0.500003 0.166665 0.916667 1\n Au Au13 1 0.500000 0.500000 0.750000 1\n Au Au14 1 0.499991 0.944449 0.694445 1\n Au Au15 1 0.500029 0.388892 0.638893 1\n Au Au16 1 0.499997 0.833335 0.583333 1\n Au Au17 1 0.500012 0.277788 0.527776 1\n Au Au18 1 0.499988 0.722212 0.972224 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.96291122\n_cell_length_b 8.83343836\n_cell_length_c 24.99653703\n_cell_angle_alpha 90.15007158\n_cell_angle_beta 90.04072133\n_cell_angle_gamma 90.13670029\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au18\n_cell_volume 654.222430809\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1 0.999567 0.452055 0.947012 1\n Au Au2 1 0.000279 0.895301 0.884902 1\n Au Au3 1 0.000326 0.983136 0.993448 1\n Au Au4 1 0.000021 0.332018 0.836226 1\n Au Au5 1 0.999949 0.781148 0.775800 1\n Au Au6 1 0.999999 0.217311 0.722381 1\n Au Au7 1 0.000088 0.662721 0.667957 1\n Au Au8 1 0.000369 0.096515 0.603352 1\n Au Au9 1 0.000069 0.562494 0.555122 1\n Au Au10 1 0.499932 0.615086 0.859807 1\n Au Au11 1 0.499992 0.060496 0.805409 1\n Au Au12 1 0.499695 0.181247 0.924436 1\n Au Au13 1 0.500095 0.496714 0.751978 1\n Au Au14 1 0.500019 0.945799 0.691545 1\n Au Au15 1 0.499616 0.382431 0.642886 1\n Au Au16 1 0.500494 0.825673 0.580754 1\n Au Au17 1 0.499563 0.294604 0.534349 1\n Au Au18 1 0.499927 0.715251 0.972637 1\n", "surface_energy": 0.7799619331067098, "surface_energy_EV_PER_ANG2": 0.0486813970806507, "tasks": { "OUC": 490, "slab": 542 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.96271377\n_cell_length_b 6.55298483\n_cell_length_c 23.11907045\n_cell_angle_alpha 87.03708521\n_cell_angle_beta 86.32625010\n_cell_angle_gamma 76.93487972\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au12\n_cell_volume 436.010800003\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1 0.666666 0.395833 0.270833 1\n Au Au2 1 0.333334 0.020834 0.312500 1\n Au Au3 1 0.000000 0.520833 0.479167 1\n Au Au4 1 0.000000 0.645833 0.354167 1\n Au Au5 1 0.666666 0.270833 0.395833 1\n Au Au6 1 0.333334 0.895834 0.437500 1\n Au Au7 1 0.666666 0.145833 0.520833 1\n Au Au8 1 0.333334 0.770834 0.562500 1\n Au Au9 1 0.000000 0.270833 0.729167 1\n Au Au10 1 0.000000 0.395833 0.604167 1\n Au Au11 1 0.666666 0.020833 0.645833 1\n Au Au12 1 0.333334 0.645834 0.687500 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.96271377\n_cell_length_b 6.55298483\n_cell_length_c 23.11907045\n_cell_angle_alpha 87.03708521\n_cell_angle_beta 86.32625010\n_cell_angle_gamma 76.93487972\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au12\n_cell_volume 436.010800003\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1 0.670313 0.382490 0.276882 1\n Au Au2 1 0.334397 0.020427 0.310781 1\n Au Au3 1 0.998308 0.524502 0.478882 1\n Au Au4 1 0.996418 0.658893 0.348270 1\n Au Au5 1 0.662624 0.276239 0.398510 1\n Au Au6 1 0.334900 0.893605 0.436597 1\n Au Au7 1 0.668358 0.142164 0.521118 1\n Au Au8 1 0.331768 0.773063 0.563403 1\n Au Au9 1 0.996353 0.284176 0.723118 1\n Au Au10 1 0.004042 0.390427 0.601490 1\n Au Au11 1 0.670248 0.007773 0.651730 1\n Au Au12 1 0.332271 0.646241 0.689219 1\n", "surface_energy": 0.8307823512852794, "surface_energy_EV_PER_ANG2": 0.051853358239448935, "tasks": { "OUC": 2311, "slab": 2523 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.95605848\n_cell_length_b 5.11512333\n_cell_length_c 22.59473471\n_cell_angle_alpha 91.91664547\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.79528074\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au9\n_cell_volume 326.872879428\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1 0.611111 0.222222 0.388889 1\n Au Au2 1 0.055556 0.111111 0.277778 1\n Au Au3 1 0.333333 0.666667 0.333333 1\n Au Au4 1 0.444444 0.888889 0.555556 1\n Au Au5 1 0.888889 0.777778 0.444444 1\n Au Au6 1 0.166667 0.333333 0.500000 1\n Au Au7 1 0.277778 0.555556 0.722222 1\n Au Au8 1 0.722222 0.444445 0.611111 1\n Au Au9 1 0.000000 0.000000 0.666667 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.95605848\n_cell_length_b 5.11512333\n_cell_length_c 22.59473471\n_cell_angle_alpha 91.91664547\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.79528074\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au9\n_cell_volume 326.872879428\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1 0.617263 0.234525 0.390300 1\n Au Au2 1 0.053686 0.107370 0.283910 1\n Au Au3 1 0.329661 0.659323 0.327250 1\n Au Au4 1 0.442511 0.885023 0.556650 1\n Au Au5 1 0.890822 0.781644 0.443350 1\n Au Au6 1 0.166667 0.333333 0.500000 1\n Au Au7 1 0.279648 0.559297 0.716090 1\n Au Au8 1 0.716070 0.432142 0.609700 1\n Au Au9 1 0.003672 0.007344 0.672750 1\n", "surface_energy": 0.8695802053740962, "surface_energy_EV_PER_ANG2": 0.05427492993494402, "tasks": { "OUC": 2353, "slab": 2514 } }, { "area_fraction": 0.03366670475267211, "initial_structure": "# generated using pymatgen\ndata_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.95997727\n_cell_length_b 2.95997727\n_cell_length_c 28.72158876\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au6\n_cell_volume 217.929410206\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1 0.333334 0.666668 0.083333 1\n Au Au2 1 0.000000 0.000000 0.000000 1\n Au Au3 1 0.666666 0.333332 0.166667 1\n Au Au4 1 0.333334 0.666668 0.333333 1\n Au Au5 1 0.000000 0.000000 0.250000 1\n Au Au6 1 0.666666 0.333332 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.95997727\n_cell_length_b 2.95997727\n_cell_length_c 28.72158876\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au6\n_cell_volume 217.929410206\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1 0.333334 0.666668 0.082553 1\n Au Au2 1 0.000000 0.000000 0.997325 1\n Au Au3 1 0.666666 0.333332 0.166195 1\n Au Au4 1 0.333334 0.666668 0.334113 1\n Au Au5 1 0.000000 0.000000 0.250472 1\n Au Au6 1 0.666666 0.333332 0.419342 1\n", "surface_energy": 0.7419465548114987, "surface_energy_EV_PER_ANG2": 0.046308663685074684, "tasks": { "OUC": 480, "slab": 645 } } ], "weighted_surface_energy": 0.7575629917425389, "weighted_surface_energy_EV_PER_ANG2": 0.047283365058251696 }, { "e_above_hull": 0.2433424500000001, "material_id": "mp-8632", "polymorph": 1, "pretty_formula": "V", "shape_factor": 5.026987324605337, "spacegroup": { "number": 225, "symbol": "Fm-3m" }, "surface_anisotropy": 0.033074495504376925, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81034400\n_cell_length_b 7.12710660\n_cell_length_c 21.38195611\n_cell_angle_alpha 81.78777293\n_cell_angle_beta 84.88806029\n_cell_angle_gamma 74.49553162\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V20\n_cell_volume 553.0059577\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.400000 0.762500 0.437500 1\n V V2 1 0.200000 0.262500 0.337500 1\n V V3 1 0.000000 0.512500 0.487500 1\n V V4 1 0.800000 0.012500 0.387500 1\n V V5 1 0.600000 0.512500 0.287500 1\n V V6 1 0.000000 0.637500 0.362500 1\n V V7 1 0.800000 0.137500 0.262500 1\n V V8 1 0.600000 0.387500 0.412500 1\n V V9 1 0.400000 0.887500 0.312500 1\n V V10 1 0.200000 0.137500 0.462500 1\n V V11 1 0.400000 0.512500 0.687500 1\n V V12 1 0.200000 0.012500 0.587500 1\n V V13 1 0.000000 0.262500 0.737500 1\n V V14 1 0.800000 0.762500 0.637500 1\n V V15 1 0.600000 0.262500 0.537500 1\n V V16 1 0.000000 0.387500 0.612500 1\n V V17 1 0.800000 0.887500 0.512500 1\n V V18 1 0.600000 0.137500 0.662500 1\n V V19 1 0.400000 0.637500 0.562500 1\n V V20 1 0.200000 0.887500 0.712500 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81034400\n_cell_length_b 7.12710660\n_cell_length_c 21.38195611\n_cell_angle_alpha 81.78777293\n_cell_angle_beta 84.88806029\n_cell_angle_gamma 74.49553162\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V20\n_cell_volume 553.0059577\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.407945 0.746075 0.438035 1\n V V2 1 0.215932 0.216388 0.351748 1\n V V3 1 0.003518 0.526558 0.466405 1\n V V4 1 0.806724 0.975179 0.411373 1\n V V5 1 0.619949 0.475147 0.284955 1\n V V6 1 0.008251 0.637787 0.345712 1\n V V7 1 0.806528 0.091250 0.295693 1\n V V8 1 0.610102 0.383511 0.396285 1\n V V9 1 0.420407 0.842407 0.316779 1\n V V10 1 0.204505 0.110985 0.480004 1\n V V11 1 0.379593 0.557593 0.683221 1\n V V12 1 0.189898 0.016489 0.603715 1\n V V13 1 0.993472 0.308750 0.704307 1\n V V14 1 0.791749 0.762213 0.654288 1\n V V15 1 0.595495 0.289015 0.519996 1\n V V16 1 0.993276 0.424821 0.588627 1\n V V17 1 0.796482 0.873442 0.533595 1\n V V18 1 0.584068 0.183612 0.648252 1\n V V19 1 0.392055 0.653925 0.561965 1\n V V20 1 0.180051 0.924853 0.715045 1\n", "surface_energy": 1.762594293030384, "surface_energy_EV_PER_ANG2": 0.11001248782658411, "tasks": { "OUC": 2172, "slab": 2273 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.45966245\n_cell_length_b 4.47143700\n_cell_length_c 29.51594519\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V12\n_cell_volume 324.623027001\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.000000 0.000000 0.916667 1\n V V2 1 0.000000 0.000000 0.000000 1\n V V3 1 0.500000 0.500000 0.958333 1\n V V4 1 0.500000 0.500000 0.875000 1\n V V5 1 0.000000 0.000000 0.750000 1\n V V6 1 0.000000 0.000000 0.833333 1\n V V7 1 0.500000 0.500000 0.791667 1\n V V8 1 0.500000 0.500000 0.708333 1\n V V9 1 0.000000 0.000000 0.583333 1\n V V10 1 0.000000 0.000000 0.666667 1\n V V11 1 0.500000 0.500000 0.625000 1\n V V12 1 0.500000 0.500000 0.541667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.45966245\n_cell_length_b 4.47143700\n_cell_length_c 29.51594519\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V12\n_cell_volume 324.623027001\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.000000 0.000000 0.916206 1\n V V2 1 0.000000 0.000000 0.994721 1\n V V3 1 0.500000 0.500000 0.959167 1\n V V4 1 0.500000 0.500000 0.874547 1\n V V5 1 0.000000 0.000000 0.749499 1\n V V6 1 0.000000 0.000000 0.833633 1\n V V7 1 0.500000 0.500000 0.792168 1\n V V8 1 0.500000 0.500000 0.708033 1\n V V9 1 0.000000 0.000000 0.582499 1\n V V10 1 0.000000 0.000000 0.667120 1\n V V11 1 0.500000 0.500000 0.625461 1\n V V12 1 0.500000 0.500000 0.546946 1\n", "surface_energy": 2.7379120896491624, "surface_energy_EV_PER_ANG2": 0.17088703941899902, "tasks": { "OUC": 1393, "slab": 1753 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.80993200\n_cell_length_b 6.02361116\n_cell_length_c 21.71983763\n_cell_angle_alpha 93.18229006\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V18\n_cell_volume 497.6918355\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.000000 0.986112 0.347222 1\n V V2 1 0.000000 0.374999 0.291667 1\n V V3 1 0.000000 0.597222 0.402778 1\n V V4 1 0.500000 0.680556 0.319444 1\n V V5 1 0.500000 0.069445 0.263889 1\n V V6 1 0.500000 0.291666 0.375000 1\n V V7 1 0.000000 0.819445 0.513889 1\n V V8 1 0.000000 0.208333 0.458333 1\n V V9 1 0.000000 0.430556 0.569444 1\n V V10 1 0.500000 0.513889 0.486111 1\n V V11 1 0.500000 0.902778 0.430556 1\n V V12 1 0.500000 0.124999 0.541667 1\n V V13 1 0.000000 0.652778 0.680556 1\n V V14 1 0.000000 0.041666 0.625000 1\n V V15 1 0.000000 0.263889 0.736111 1\n V V16 1 0.500000 0.347222 0.652778 1\n V V17 1 0.500000 0.736112 0.597222 1\n V V18 1 0.500000 0.958333 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.80993200\n_cell_length_b 6.02361116\n_cell_length_c 21.71983763\n_cell_angle_alpha 93.18229006\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V18\n_cell_volume 497.6918355\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.000000 0.151042 0.342093 1\n V V2 1 0.000000 0.604950 0.297784 1\n V V3 1 0.000000 0.707801 0.401002 1\n V V4 1 0.500000 0.876678 0.321549 1\n V V5 1 0.500000 0.317783 0.272876 1\n V V6 1 0.500000 0.423425 0.371964 1\n V V7 1 0.000000 0.804250 0.513360 1\n V V8 1 0.000000 0.255337 0.458094 1\n V V9 1 0.000000 0.347514 0.570311 1\n V V10 1 0.500000 0.529084 0.486640 1\n V V11 1 0.500000 0.985820 0.429689 1\n V V12 1 0.500000 0.077995 0.541906 1\n V V13 1 0.000000 0.456656 0.678451 1\n V V14 1 0.000000 0.909907 0.628036 1\n V V15 1 0.000000 0.015551 0.727124 1\n V V16 1 0.500000 0.182292 0.657907 1\n V V17 1 0.500000 0.625533 0.598998 1\n V V18 1 0.500000 0.728382 0.702216 1\n", "surface_energy": 1.8319083314968247, "surface_energy_EV_PER_ANG2": 0.11433873002715911, "tasks": { "OUC": 2169, "slab": 2251 } }, { "area_fraction": 0.8574617533177775, "initial_structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81088400\n_cell_length_b 4.66558278\n_cell_length_c 34.06999866\n_cell_angle_alpha 89.99999931\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.10460692\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V20\n_cell_volume 552.9425555\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.525542 0.051084 0.440410 1\n V V2 1 0.159621 0.319241 0.390376 1\n V V3 1 0.831274 0.662547 0.339107 1\n V V4 1 0.497066 0.994132 0.293174 1\n V V5 1 0.986563 0.973127 0.488297 1\n V V6 1 0.823950 0.647900 0.415514 1\n V V7 1 0.502883 0.005766 0.364412 1\n V V8 1 0.166009 0.332017 0.312491 1\n V V9 1 0.823100 0.646200 0.270142 1\n V V10 1 0.253762 0.507524 0.466480 1\n V V11 1 0.533991 0.067983 0.687509 1\n V V12 1 0.197117 0.394234 0.635588 1\n V V13 1 0.876050 0.752100 0.584486 1\n V V14 1 0.446238 0.892476 0.533520 1\n V V15 1 0.876900 0.753800 0.729858 1\n V V16 1 0.868726 0.737453 0.660893 1\n V V17 1 0.540379 0.080759 0.609624 1\n V V18 1 0.174458 0.348916 0.559590 1\n V V19 1 0.713437 0.426873 0.511703 1\n V V20 1 0.202934 0.405868 0.706826 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81088400\n_cell_length_b 4.66558278\n_cell_length_c 34.06999866\n_cell_angle_alpha 89.99999931\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.10460692\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V20\n_cell_volume 552.9425555\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.526154 0.052308 0.440679 1\n V V2 1 0.161337 0.322674 0.390829 1\n V V3 1 0.833241 0.666481 0.339590 1\n V V4 1 0.499296 0.998592 0.293792 1\n V V5 1 0.986556 0.973112 0.488440 1\n V V6 1 0.825156 0.650313 0.415966 1\n V V7 1 0.504583 0.009167 0.364958 1\n V V8 1 0.168164 0.336328 0.313066 1\n V V9 1 0.825288 0.650577 0.270725 1\n V V10 1 0.253837 0.507674 0.466673 1\n V V11 1 0.531836 0.063672 0.686934 1\n V V12 1 0.195417 0.390833 0.635042 1\n V V13 1 0.874844 0.749687 0.584034 1\n V V14 1 0.446163 0.892326 0.533327 1\n V V15 1 0.874712 0.749423 0.729275 1\n V V16 1 0.866759 0.733519 0.660410 1\n V V17 1 0.538663 0.077326 0.609171 1\n V V18 1 0.173846 0.347692 0.559321 1\n V V19 1 0.713444 0.426888 0.511560 1\n V V20 1 0.200704 0.401408 0.706208 1\n", "surface_energy": 1.4074330484563233, "surface_energy_EV_PER_ANG2": 0.08784506549367589, "tasks": { "OUC": 1639, "slab": 2429 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.69446999\n_cell_length_b 12.63676981\n_cell_length_c 26.39292097\n_cell_angle_alpha 100.02982269\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V32\n_cell_volume 884.928987597\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.000000 0.625000 0.726562 1\n V V2 1 0.000000 0.875000 0.664062 1\n V V3 1 0.000000 0.250000 0.695312 1\n V V4 1 0.000000 0.500000 0.632812 1\n V V5 1 0.000000 0.750000 0.570312 1\n V V6 1 0.000000 0.000000 0.507812 1\n V V7 1 0.000000 0.125000 0.601562 1\n V V8 1 0.000000 0.375000 0.539062 1\n V V9 1 0.500000 0.687500 0.648438 1\n V V10 1 0.500000 0.937500 0.585938 1\n V V11 1 0.500000 0.312500 0.617188 1\n V V12 1 0.500000 0.562500 0.554688 1\n V V13 1 0.500000 0.812500 0.742188 1\n V V14 1 0.500000 0.062500 0.679688 1\n V V15 1 0.500000 0.187500 0.523438 1\n V V16 1 0.500000 0.437500 0.710938 1\n V V17 1 0.000000 0.625000 0.476562 1\n V V18 1 0.000000 0.875000 0.414062 1\n V V19 1 0.000000 0.250000 0.445312 1\n V V20 1 0.000000 0.500000 0.382812 1\n V V21 1 0.000000 0.750000 0.320312 1\n V V22 1 0.000000 0.000000 0.257812 1\n V V23 1 0.000000 0.125000 0.351562 1\n V V24 1 0.000000 0.375000 0.289062 1\n V V25 1 0.500000 0.687500 0.398438 1\n V V26 1 0.500000 0.937500 0.335938 1\n V V27 1 0.500000 0.312500 0.367188 1\n V V28 1 0.500000 0.562500 0.304688 1\n V V29 1 0.500000 0.812500 0.492188 1\n V V30 1 0.500000 0.062500 0.429688 1\n V V31 1 0.500000 0.187500 0.273438 1\n V V32 1 0.500000 0.437500 0.460938 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.69446999\n_cell_length_b 12.63676981\n_cell_length_c 26.39292097\n_cell_angle_alpha 100.02982269\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V32\n_cell_volume 884.928987597\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.000000 0.644786 0.693361 1\n V V2 1 0.000000 0.873269 0.663315 1\n V V3 1 0.000000 0.242470 0.707306 1\n V V4 1 0.000000 0.503338 0.617981 1\n V V5 1 0.000000 0.766006 0.549862 1\n V V6 1 0.000000 0.993283 0.520673 1\n V V7 1 0.000000 0.108615 0.633293 1\n V V8 1 0.000000 0.373940 0.542259 1\n V V9 1 0.500000 0.703371 0.620749 1\n V V10 1 0.500000 0.937109 0.592288 1\n V V11 1 0.500000 0.309736 0.627450 1\n V V12 1 0.500000 0.573325 0.531698 1\n V V13 1 0.500000 0.815570 0.730648 1\n V V14 1 0.500000 0.039311 0.706769 1\n V V15 1 0.500000 0.175401 0.552917 1\n V V16 1 0.500000 0.440252 0.698597 1\n V V17 1 0.000000 0.637099 0.447083 1\n V V18 1 0.000000 0.875391 0.407712 1\n V V19 1 0.000000 0.239175 0.468302 1\n V V20 1 0.000000 0.502764 0.372550 1\n V V21 1 0.000000 0.773189 0.293231 1\n V V22 1 0.000000 0.996930 0.269352 1\n V V23 1 0.000000 0.109129 0.379251 1\n V V24 1 0.000000 0.372248 0.301403 1\n V V25 1 0.500000 0.703885 0.366707 1\n V V26 1 0.500000 0.939231 0.336685 1\n V V27 1 0.500000 0.309162 0.382019 1\n V V28 1 0.500000 0.570030 0.292694 1\n V V29 1 0.500000 0.819217 0.479327 1\n V V30 1 0.500000 0.046494 0.450138 1\n V V31 1 0.500000 0.167714 0.306639 1\n V V32 1 0.500000 0.438560 0.457741 1\n", "surface_energy": 1.6923642265746457, "surface_energy_EV_PER_ANG2": 0.10562907165329181, "tasks": { "OUC": 2403, "slab": 2724 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.69386188\n_cell_length_b 2.69386188\n_cell_length_c 22.85818100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V6\n_cell_volume 165.879346404\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.000000 0.000000 0.000000 1\n V V2 1 0.500000 0.500000 0.916667 1\n V V3 1 0.000000 0.000000 0.833333 1\n V V4 1 0.500000 0.500000 0.750000 1\n V V5 1 0.000000 0.000000 0.666667 1\n V V6 1 0.500000 0.500000 0.583333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.69386188\n_cell_length_b 2.69386188\n_cell_length_c 22.85818100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V6\n_cell_volume 165.879346404\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.000000 0.000000 0.001418 1\n V V2 1 0.500000 0.500000 0.920578 1\n V V3 1 0.000000 0.000000 0.833653 1\n V V4 1 0.500000 0.500000 0.749680 1\n V V5 1 0.000000 0.000000 0.662756 1\n V V6 1 0.500000 0.500000 0.581915 1\n", "surface_energy": 2.1984000533955443, "surface_energy_EV_PER_ANG2": 0.13721334516312889, "tasks": { "OUC": 1387, "slab": 1410 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46279777\n_cell_length_b 6.64260615\n_cell_length_c 39.77474750\n_cell_angle_alpha 94.02683602\n_cell_angle_beta 89.99653953\n_cell_angle_gamma 89.99610126\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V24\n_cell_volume 649.084445158\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.000000 0.749996 0.249999 1\n V V2 1 0.000002 0.291645 0.041677 1\n V V3 1 0.999998 0.583347 0.083322 1\n V V4 1 0.000000 0.875004 0.125000 1\n V V5 1 0.000001 0.166657 0.166679 1\n V V6 1 0.999999 0.458351 0.208323 1\n V V7 1 0.500000 0.937495 0.062499 1\n V V8 1 0.500002 0.229147 0.104175 1\n V V9 1 0.499996 0.520860 0.145826 1\n V V10 1 0.500001 0.812505 0.187500 1\n V V11 1 0.500002 0.104145 0.229175 1\n V V12 1 0.499997 0.645848 0.020824 1\n V V13 1 0.000000 0.499996 0.499999 1\n V V14 1 0.000002 0.041645 0.291677 1\n V V15 1 0.999998 0.333347 0.333322 1\n V V16 1 0.000000 0.625004 0.375000 1\n V V17 1 0.000001 0.916657 0.416679 1\n V V18 1 0.999999 0.208351 0.458323 1\n V V19 1 0.500000 0.687495 0.312499 1\n V V20 1 0.500002 0.979147 0.354175 1\n V V21 1 0.499996 0.270860 0.395826 1\n V V22 1 0.500001 0.562505 0.437500 1\n V V23 1 0.500002 0.854145 0.479175 1\n V V24 1 0.499997 0.395848 0.270824 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46279777\n_cell_length_b 6.64260615\n_cell_length_c 39.77474750\n_cell_angle_alpha 94.02683602\n_cell_angle_beta 89.99653953\n_cell_angle_gamma 89.99610126\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V24\n_cell_volume 649.084445158\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.999997 0.749377 0.249779 1\n V V2 1 0.999712 0.295842 0.040892 1\n V V3 1 0.000161 0.586927 0.083035 1\n V V4 1 0.999996 0.876090 0.124442 1\n V V5 1 0.000033 0.167725 0.166178 1\n V V6 1 0.999995 0.457773 0.208048 1\n V V7 1 0.500078 0.938860 0.062042 1\n V V8 1 0.499973 0.228151 0.102868 1\n V V9 1 0.500079 0.521306 0.145217 1\n V V10 1 0.499987 0.812884 0.187002 1\n V V11 1 0.500013 0.103598 0.228942 1\n V V12 1 0.499780 0.634741 0.023759 1\n V V13 1 0.000211 0.511053 0.497081 1\n V V14 1 0.999990 0.042216 0.291880 1\n V V15 1 0.000001 0.332966 0.333831 1\n V V16 1 0.999912 0.624543 0.375614 1\n V V17 1 0.000019 0.917694 0.417965 1\n V V18 1 0.999923 0.206968 0.458791 1\n V V19 1 0.500009 0.688064 0.312773 1\n V V20 1 0.499955 0.978130 0.354646 1\n V V21 1 0.499986 0.269771 0.396402 1\n V V22 1 0.499826 0.558948 0.437808 1\n V V23 1 0.500368 0.849955 0.479959 1\n V V24 1 0.499993 0.396418 0.271045 1\n", "surface_energy": 2.8021085770418463, "surface_energy_EV_PER_ANG2": 0.1748938691901626, "tasks": { "OUC": 1404, "slab": 1427 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.98677945\n_cell_length_b 10.79935337\n_cell_length_c 25.35566723\n_cell_angle_alpha 78.76494787\n_cell_angle_beta 90.00007945\n_cell_angle_gamma 90.00026599\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V30\n_cell_volume 802.18107279\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.999995 0.816653 0.091674 1\n V V2 1 0.000005 0.216662 0.058332 1\n V V3 1 0.999999 0.616638 0.025016 1\n V V4 1 0.500001 0.016640 0.075023 1\n V V5 1 0.500006 0.416650 0.041674 1\n V V6 1 0.499995 0.816666 0.008326 1\n V V7 1 0.999995 0.616653 0.191674 1\n V V8 1 0.000005 0.016662 0.158332 1\n V V9 1 0.999999 0.416638 0.125016 1\n V V10 1 0.500001 0.816640 0.175023 1\n V V11 1 0.500006 0.216650 0.141674 1\n V V12 1 0.499995 0.616666 0.108326 1\n V V13 1 0.999995 0.416653 0.291674 1\n V V14 1 0.000005 0.816662 0.258332 1\n V V15 1 0.999999 0.216638 0.225016 1\n V V16 1 0.500001 0.616640 0.275023 1\n V V17 1 0.500006 0.016650 0.241674 1\n V V18 1 0.499995 0.416666 0.208326 1\n V V19 1 0.999995 0.216653 0.391674 1\n V V20 1 0.000005 0.616662 0.358332 1\n V V21 1 0.999999 0.016638 0.325016 1\n V V22 1 0.500001 0.416640 0.375023 1\n V V23 1 0.500006 0.816650 0.341674 1\n V V24 1 0.499995 0.216666 0.308326 1\n V V25 1 0.999995 0.016653 0.491674 1\n V V26 1 0.000005 0.416662 0.458332 1\n V V27 1 0.999999 0.816638 0.425016 1\n V V28 1 0.500001 0.216640 0.475023 1\n V V29 1 0.500006 0.616650 0.441674 1\n V V30 1 0.499995 0.016666 0.408326 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.98677945\n_cell_length_b 10.79935337\n_cell_length_c 25.35566723\n_cell_angle_alpha 78.76494787\n_cell_angle_beta 90.00007945\n_cell_angle_gamma 90.00026599\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V30\n_cell_volume 802.18107279\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.000000 0.816910 0.090977 1\n V V2 1 0.000002 0.221617 0.058617 1\n V V3 1 0.999998 0.614165 0.030009 1\n V V4 1 0.500002 0.027328 0.073086 1\n V V5 1 0.500000 0.414262 0.045976 1\n V V6 1 0.499998 0.807788 0.018572 1\n V V7 1 0.999999 0.618154 0.192471 1\n V V8 1 0.000002 0.018305 0.155638 1\n V V9 1 1.000000 0.414359 0.126043 1\n V V10 1 0.500000 0.818994 0.174699 1\n V V11 1 0.500001 0.214475 0.140826 1\n V V12 1 0.499999 0.615048 0.109068 1\n V V13 1 0.999999 0.417647 0.291267 1\n V V14 1 0.000000 0.818334 0.258597 1\n V V15 1 0.000000 0.213162 0.225405 1\n V V16 1 0.500000 0.620147 0.274619 1\n V V17 1 0.500000 0.015051 0.241414 1\n V V18 1 0.499999 0.415491 0.208771 1\n V V19 1 1.000000 0.218177 0.390953 1\n V V20 1 0.000002 0.618921 0.359203 1\n V V21 1 0.999999 0.014292 0.325325 1\n V V22 1 0.500002 0.418952 0.374006 1\n V V23 1 0.500000 0.815097 0.344367 1\n V V24 1 0.499999 0.214992 0.307578 1\n V V25 1 0.999998 0.025446 0.481421 1\n V V26 1 0.000003 0.419069 0.453999 1\n V V27 1 0.000001 0.806181 0.426931 1\n V V28 1 0.500001 0.219045 0.469956 1\n V V29 1 0.500003 0.611815 0.441393 1\n V V30 1 0.499998 0.016322 0.409040 1\n", "surface_energy": 2.5012445979342184, "surface_energy_EV_PER_ANG2": 0.15611541576505267, "tasks": { "OUC": 2760, "slab": 2809 } }, { "area_fraction": 0.14253824668222254, "initial_structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66536713\n_cell_length_b 6.02218977\n_cell_length_c 24.56597549\n_cell_angle_alpha 92.86878590\n_cell_angle_beta 93.70414669\n_cell_angle_gamma 104.92585925\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V24\n_cell_volume 663.924719816\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.906250 0.270833 0.364583 1\n V V2 1 0.156250 0.104167 0.281250 1\n V V3 1 0.031250 0.687500 0.322917 1\n V V4 1 0.593750 0.895833 0.302083 1\n V V5 1 0.468750 0.479167 0.343750 1\n V V6 1 0.718750 0.312500 0.260417 1\n V V7 1 0.531250 0.020833 0.489583 1\n V V8 1 0.781250 0.854167 0.406250 1\n V V9 1 0.656250 0.437500 0.447917 1\n V V10 1 0.218750 0.645833 0.427083 1\n V V11 1 0.093750 0.229167 0.468750 1\n V V12 1 0.343750 0.062500 0.385417 1\n V V13 1 0.156250 0.770833 0.614583 1\n V V14 1 0.406250 0.604167 0.531250 1\n V V15 1 0.281250 0.187500 0.572917 1\n V V16 1 0.843750 0.395833 0.552083 1\n V V17 1 0.718750 0.979167 0.593750 1\n V V18 1 0.968750 0.812500 0.510417 1\n V V19 1 0.781250 0.520833 0.739583 1\n V V20 1 0.031250 0.354167 0.656250 1\n V V21 1 0.906250 0.937500 0.697917 1\n V V22 1 0.468750 0.145833 0.677083 1\n V V23 1 0.343750 0.729167 0.718750 1\n V V24 1 0.593750 0.562500 0.635417 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66536713\n_cell_length_b 6.02218977\n_cell_length_c 24.56597549\n_cell_angle_alpha 92.86878590\n_cell_angle_beta 93.70414669\n_cell_angle_gamma 104.92585925\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V24\n_cell_volume 663.924719816\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.777354 0.270509 0.373695 1\n V V2 1 0.964587 0.091474 0.296309 1\n V V3 1 0.901903 0.638184 0.314998 1\n V V4 1 0.469694 0.852081 0.297862 1\n V V5 1 0.326826 0.479356 0.355966 1\n V V6 1 0.484064 0.288550 0.282816 1\n V V7 1 0.550577 0.000898 0.478135 1\n V V8 1 0.747074 0.825870 0.395460 1\n V V9 1 0.601794 0.457263 0.457813 1\n V V10 1 0.142507 0.645548 0.439519 1\n V V11 1 0.098141 0.200116 0.460161 1\n V V12 1 0.279267 0.018263 0.376116 1\n V V13 1 0.220733 0.815070 0.623884 1\n V V14 1 0.401859 0.633218 0.539839 1\n V V15 1 0.357494 0.187785 0.560481 1\n V V16 1 0.898206 0.376070 0.542187 1\n V V17 1 0.752926 0.007464 0.604540 1\n V V18 1 0.949423 0.832435 0.521865 1\n V V19 1 0.015936 0.544783 0.717184 1\n V V20 1 0.173174 0.353978 0.644034 1\n V V21 1 0.030306 0.981252 0.702138 1\n V V22 1 0.598097 0.195149 0.685002 1\n V V23 1 0.535413 0.741860 0.703691 1\n V V24 1 0.722646 0.562824 0.626305 1\n", "surface_energy": 1.5424052100703067, "surface_energy_EV_PER_ANG2": 0.09626936559790307, "tasks": { "OUC": 2894, "slab": 2900 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18357557\n_cell_length_b 9.45767341\n_cell_length_c 42.68788085\n_cell_angle_alpha 84.73784815\n_cell_angle_beta 94.39505527\n_cell_angle_gamma 68.58303868\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V72\n_cell_volume 1926.29765603\n_cell_formula_units_Z 72\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.722276 0.444447 0.027783 1\n V V2 1 0.222276 0.444447 0.277783 1\n V V3 1 0.444361 0.888896 0.055553 1\n V V4 1 0.944361 0.888896 0.305553 1\n V V5 1 0.000004 0.000000 0.500000 1\n V V6 1 0.500004 0.000000 0.250000 1\n V V7 1 0.166706 0.333299 0.083340 1\n V V8 1 0.666706 0.333299 0.333340 1\n V V9 1 0.888819 0.777789 0.111108 1\n V V10 1 0.388819 0.777789 0.361108 1\n V V11 1 0.611178 0.222209 0.138892 1\n V V12 1 0.111178 0.222209 0.388892 1\n V V13 1 0.333289 0.666703 0.166660 1\n V V14 1 0.833289 0.666703 0.416660 1\n V V15 1 0.055648 0.111103 0.194447 1\n V V16 1 0.555648 0.111103 0.444447 1\n V V17 1 0.777719 0.555554 0.222218 1\n V V18 1 0.277719 0.555554 0.472217 1\n V V19 1 0.805649 0.611101 0.069448 1\n V V20 1 0.305649 0.611101 0.319448 1\n V V21 1 0.527712 0.055557 0.097216 1\n V V22 1 0.027712 0.055557 0.347216 1\n V V23 1 0.083285 0.166707 0.041659 1\n V V24 1 0.583285 0.166707 0.291659 1\n V V25 1 0.250004 0.499998 0.125001 1\n V V26 1 0.750004 0.499998 0.375001 1\n V V27 1 0.972273 0.944446 0.152782 1\n V V28 1 0.472273 0.944446 0.402782 1\n V V29 1 0.694364 0.388896 0.180553 1\n V V30 1 0.194364 0.388896 0.430553 1\n V V31 1 0.416709 0.833296 0.208340 1\n V V32 1 0.916709 0.833296 0.458340 1\n V V33 1 0.138821 0.277790 0.236108 1\n V V34 1 0.638821 0.277790 0.486108 1\n V V35 1 0.361183 0.722208 0.013893 1\n V V36 1 0.861183 0.722208 0.263893 1\n V V37 1 0.305648 0.611101 0.069448 1\n V V38 1 0.805648 0.611101 0.319448 1\n V V39 1 0.027712 0.055557 0.097216 1\n V V40 1 0.527712 0.055557 0.347216 1\n V V41 1 0.583284 0.166707 0.041659 1\n V V42 1 0.083284 0.166707 0.291659 1\n V V43 1 0.750004 0.499998 0.125001 1\n V V44 1 0.250004 0.499998 0.375001 1\n V V45 1 0.472273 0.944447 0.152782 1\n V V46 1 0.972273 0.944447 0.402782 1\n V V47 1 0.194364 0.388896 0.180553 1\n V V48 1 0.694364 0.388896 0.430553 1\n V V49 1 0.916710 0.833296 0.208340 1\n V V50 1 0.416710 0.833296 0.458340 1\n V V51 1 0.638822 0.277790 0.236108 1\n V V52 1 0.138822 0.277790 0.486108 1\n V V53 1 0.861183 0.722207 0.013893 1\n V V54 1 0.361183 0.722207 0.263893 1\n V V55 1 0.666706 0.333299 0.083340 1\n V V56 1 0.166706 0.333299 0.333340 1\n V V57 1 0.388820 0.777789 0.111108 1\n V V58 1 0.888820 0.777789 0.361108 1\n V V59 1 0.944360 0.888895 0.055553 1\n V V60 1 0.444360 0.888895 0.305553 1\n V V61 1 0.111179 0.222209 0.138892 1\n V V62 1 0.611179 0.222209 0.388892 1\n V V63 1 0.833289 0.666703 0.166660 1\n V V64 1 0.333289 0.666703 0.416660 1\n V V65 1 0.555647 0.111103 0.194447 1\n V V66 1 0.055647 0.111103 0.444447 1\n V V67 1 0.277719 0.555554 0.222218 1\n V V68 1 0.777719 0.555554 0.472218 1\n V V69 1 0.500005 0.999999 0.000000 1\n V V70 1 0.000005 0.999999 0.250000 1\n V V71 1 0.222276 0.444448 0.027783 1\n V V72 1 0.722276 0.444448 0.277783 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18357557\n_cell_length_b 9.45767341\n_cell_length_c 42.68788085\n_cell_angle_alpha 84.73784815\n_cell_angle_beta 94.39505527\n_cell_angle_gamma 68.58303868\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V72\n_cell_volume 1926.29765603\n_cell_formula_units_Z 72\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.717117 0.448292 0.028169 1\n V V2 1 0.220663 0.444749 0.277916 1\n V V3 1 0.456726 0.890502 0.056315 1\n V V4 1 0.942747 0.889766 0.306082 1\n V V5 1 0.948172 0.006065 0.492357 1\n V V6 1 0.499665 0.000040 0.250014 1\n V V7 1 0.162835 0.332752 0.081657 1\n V V8 1 0.664512 0.334198 0.333624 1\n V V9 1 0.892514 0.777283 0.111416 1\n V V10 1 0.388638 0.777086 0.362379 1\n V V11 1 0.612347 0.222698 0.137666 1\n V V12 1 0.112913 0.221223 0.389308 1\n V V13 1 0.335297 0.665656 0.166215 1\n V V14 1 0.833644 0.666137 0.418528 1\n V V15 1 0.056054 0.110820 0.193886 1\n V V16 1 0.551479 0.105554 0.446879 1\n V V17 1 0.779052 0.555356 0.221920 1\n V V18 1 0.285293 0.555739 0.471613 1\n V V19 1 0.807893 0.611355 0.068836 1\n V V20 1 0.305144 0.612290 0.320230 1\n V V21 1 0.527967 0.055714 0.097053 1\n V V22 1 0.025137 0.055361 0.347699 1\n V V23 1 0.078883 0.163226 0.039915 1\n V V24 1 0.582175 0.166977 0.291696 1\n V V25 1 0.252523 0.499882 0.123978 1\n V V26 1 0.747558 0.499195 0.376382 1\n V V27 1 0.974890 0.944865 0.152451 1\n V V28 1 0.473459 0.941857 0.403650 1\n V V29 1 0.695112 0.388114 0.179876 1\n V V30 1 0.191001 0.388698 0.431624 1\n V V31 1 0.417779 0.833028 0.208240 1\n V V32 1 0.928847 0.827024 0.457610 1\n V V33 1 0.139195 0.277520 0.235679 1\n V V34 1 0.639846 0.290630 0.483653 1\n V V35 1 0.352118 0.738217 0.018113 1\n V V36 1 0.860164 0.722679 0.264074 1\n V V37 1 0.309006 0.611301 0.068379 1\n V V38 1 0.804879 0.611890 0.320122 1\n V V39 1 0.026544 0.058153 0.096349 1\n V V40 1 0.525103 0.055134 0.347542 1\n V V41 1 0.571151 0.172979 0.042391 1\n V V42 1 0.082227 0.166963 0.291760 1\n V V43 1 0.752443 0.500799 0.123615 1\n V V44 1 0.247478 0.500119 0.376019 1\n V V45 1 0.474850 0.944640 0.152295 1\n V V46 1 0.972027 0.944299 0.402944 1\n V V47 1 0.194846 0.387714 0.179768 1\n V V48 1 0.692115 0.388642 0.431164 1\n V V49 1 0.917827 0.833013 0.208305 1\n V V50 1 0.421111 0.836774 0.460088 1\n V V51 1 0.639843 0.277313 0.235932 1\n V V52 1 0.147904 0.261788 0.481891 1\n V V53 1 0.860163 0.709385 0.016352 1\n V V54 1 0.360803 0.722476 0.264326 1\n V V55 1 0.666361 0.333856 0.081473 1\n V V56 1 0.164689 0.334362 0.333781 1\n V V57 1 0.387078 0.778789 0.110689 1\n V V58 1 0.887645 0.777292 0.362329 1\n V V59 1 0.948522 0.894452 0.053124 1\n V V60 1 0.443954 0.889162 0.306110 1\n V V61 1 0.111354 0.222905 0.137614 1\n V V62 1 0.607484 0.222730 0.388580 1\n V V63 1 0.835469 0.665819 0.166373 1\n V V64 1 0.337166 0.667246 0.418344 1\n V V65 1 0.557260 0.110214 0.193917 1\n V V66 1 0.043282 0.109506 0.443686 1\n V V67 1 0.279327 0.555267 0.222091 1\n V V68 1 0.782906 0.551684 0.471835 1\n V V69 1 0.551813 0.993945 0.007645 1\n V V70 1 0.000356 0.999932 0.249988 1\n V V71 1 0.214721 0.444247 0.028392 1\n V V72 1 0.720939 0.444658 0.278087 1\n", "surface_energy": 2.678336926254387, "surface_energy_EV_PER_ANG2": 0.16716865001784742, "tasks": { "OUC": 1421, "slab": 1509 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.69462838\n_cell_length_b 6.02108435\n_cell_length_c 31.53899212\n_cell_angle_alpha 86.69642413\n_cell_angle_beta 87.55163656\n_cell_angle_gamma 77.06967263\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V18\n_cell_volume 497.668915754\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.063435 0.600763 0.272369 1\n V V2 1 0.919905 0.731640 0.428551 1\n V V3 1 0.721904 0.956416 0.599778 1\n V V4 1 0.359995 0.993387 0.286622 1\n V V5 1 0.219412 0.102743 0.458431 1\n V V6 1 0.037211 0.299887 0.625688 1\n V V7 1 0.269899 0.732571 0.727631 1\n V V8 1 0.611430 0.376918 0.400222 1\n V V9 1 0.413429 0.601694 0.571449 1\n V V10 1 0.686065 0.309976 0.317894 1\n V V11 1 0.516242 0.481876 0.485640 1\n V V12 1 0.352744 0.639204 0.655307 1\n V V13 1 0.980590 0.694130 0.344693 1\n V V14 1 0.817092 0.851458 0.514360 1\n V V15 1 0.647269 0.023358 0.682106 1\n V V16 1 0.296121 0.033445 0.374312 1\n V V17 1 0.113920 0.230589 0.541569 1\n V V18 1 0.973337 0.339945 0.713378 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.69462838\n_cell_length_b 6.02108435\n_cell_length_c 31.53899212\n_cell_angle_alpha 86.69642413\n_cell_angle_beta 87.55163656\n_cell_angle_gamma 77.06967263\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V18\n_cell_volume 497.668915754\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.063471 0.600803 0.272257 1\n V V2 1 0.919807 0.731852 0.428536 1\n V V3 1 0.721830 0.956621 0.599721 1\n V V4 1 0.359926 0.993468 0.286678 1\n V V5 1 0.219460 0.102619 0.458459 1\n V V6 1 0.037087 0.300107 0.625717 1\n V V7 1 0.269863 0.732531 0.727743 1\n V V8 1 0.611504 0.376713 0.400279 1\n V V9 1 0.413527 0.601482 0.571464 1\n V V10 1 0.686187 0.309733 0.317892 1\n V V11 1 0.516168 0.482039 0.485625 1\n V V12 1 0.352726 0.639271 0.655278 1\n V V13 1 0.980608 0.694063 0.344722 1\n V V14 1 0.817166 0.851295 0.514375 1\n V V15 1 0.647147 0.023601 0.682108 1\n V V16 1 0.296245 0.033225 0.374283 1\n V V17 1 0.113872 0.230713 0.541541 1\n V V18 1 0.973406 0.339864 0.713322 1\n", "surface_energy": 2.367692685309913, "surface_energy_EV_PER_ANG2": 0.14777976063449047, "tasks": { "OUC": 2432, "slab": 2546 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.98576263\n_cell_length_b 4.95373419\n_cell_length_c 22.84144890\n_cell_angle_alpha 94.34925029\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.53958847\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V12\n_cell_volume 321.113420805\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.354167 0.708333 0.354167 1\n V V2 1 0.937500 0.875000 0.270833 1\n V V3 1 0.645833 0.291667 0.312500 1\n V V4 1 0.479167 0.958333 0.479167 1\n V V5 1 0.062500 0.125000 0.395833 1\n V V6 1 0.770833 0.541667 0.437500 1\n V V7 1 0.604167 0.208333 0.604167 1\n V V8 1 0.187500 0.375000 0.520833 1\n V V9 1 0.895833 0.791667 0.562500 1\n V V10 1 0.729167 0.458333 0.729167 1\n V V11 1 0.312500 0.625000 0.645833 1\n V V12 1 0.020833 0.041667 0.687500 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.98576263\n_cell_length_b 4.95373419\n_cell_length_c 22.84144890\n_cell_angle_alpha 94.34925029\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.53958847\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V12\n_cell_volume 321.113420805\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.359485 0.718970 0.353126 1\n V V2 1 0.929626 0.859251 0.279206 1\n V V3 1 0.640146 0.280293 0.311120 1\n V V4 1 0.481259 0.962517 0.479365 1\n V V5 1 0.067211 0.134423 0.393493 1\n V V6 1 0.774907 0.549814 0.438294 1\n V V7 1 0.599456 0.198910 0.606507 1\n V V8 1 0.185408 0.370816 0.520635 1\n V V9 1 0.891759 0.783520 0.561706 1\n V V10 1 0.737041 0.474082 0.720794 1\n V V11 1 0.307182 0.614363 0.646874 1\n V V12 1 0.026520 0.053041 0.688880 1\n", "surface_energy": 2.4819522939421232, "surface_energy_EV_PER_ANG2": 0.1549112848050981, "tasks": { "OUC": 2405, "slab": 2499 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.69405987\n_cell_length_b 2.69405987\n_cell_length_c 26.38708218\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V6\n_cell_volume 165.858023468\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.333334 0.666668 0.375000 1\n V V2 1 0.666666 0.333332 0.291667 1\n V V3 1 0.666666 0.333332 0.458333 1\n V V4 1 0.333334 0.666668 0.625000 1\n V V5 1 0.000000 0.000000 0.541667 1\n V V6 1 0.000000 0.000000 0.708333 1\n", "is_reconstructed": true, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.69405987\n_cell_length_b 2.69405987\n_cell_length_c 26.38708218\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V\n_chemical_formula_sum V6\n_cell_volume 165.858023468\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.333334 0.666668 0.373498 1\n V V2 1 0.666666 0.333332 0.289469 1\n V V3 1 0.666666 0.333332 0.458113 1\n V V4 1 0.333334 0.666668 0.626502 1\n V V5 1 0.000000 0.000000 0.541887 1\n V V6 1 0.000000 0.000000 0.710531 1\n", "surface_energy": 2.488419433246877, "surface_energy_EV_PER_ANG2": 0.15531493191030565, "tasks": { "OUC": 1388, "slab": 2039 } } ], "weighted_surface_energy": 1.4266717437236902, "weighted_surface_energy_EV_PER_ANG2": 0.08904585046005731 }, { "e_above_hull": 0.01965238499999966, "material_id": "mp-102", "polymorph": 1, "pretty_formula": "Co", "shape_factor": 5.269553900552935, "spacegroup": { "number": 225, "symbol": "Fm-3m" }, "surface_anisotropy": 0.08687425059312698, "surfaces": [ { "area_fraction": 0.009096400602692872, "initial_structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51935500\n_cell_length_b 6.58481696\n_cell_length_c 29.33718830\n_cell_angle_alpha 88.15803714\n_cell_angle_beta 86.56127173\n_cell_angle_gamma 74.50035028\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co30\n_cell_volume 653.872286601\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.400000 0.825000 0.375000 1\n Co Co2 1 0.200000 0.291667 0.308333 1\n Co Co3 1 0.000000 0.591667 0.408333 1\n Co Co4 1 0.800000 0.058333 0.341667 1\n Co Co5 1 0.600000 0.525000 0.275000 1\n Co Co6 1 0.000000 0.675000 0.325000 1\n Co Co7 1 0.800000 0.141667 0.258333 1\n Co Co8 1 0.600000 0.441667 0.358333 1\n Co Co9 1 0.400000 0.908333 0.291667 1\n Co Co10 1 0.200000 0.208333 0.391667 1\n Co Co11 1 0.400000 0.658333 0.541667 1\n Co Co12 1 0.200000 0.125000 0.475000 1\n Co Co13 1 0.000000 0.425000 0.575000 1\n Co Co14 1 0.800000 0.891667 0.508333 1\n Co Co15 1 0.600000 0.358333 0.441667 1\n Co Co16 1 0.000000 0.508333 0.491667 1\n Co Co17 1 0.800000 0.975000 0.425000 1\n Co Co18 1 0.600000 0.275000 0.525000 1\n Co Co19 1 0.400000 0.741667 0.458333 1\n Co Co20 1 0.200000 0.041667 0.558333 1\n Co Co21 1 0.400000 0.491667 0.708333 1\n Co Co22 1 0.200000 0.958333 0.641667 1\n Co Co23 1 0.000000 0.258333 0.741667 1\n Co Co24 1 0.800000 0.725000 0.675000 1\n Co Co25 1 0.600000 0.191667 0.608333 1\n Co Co26 1 0.000000 0.341667 0.658333 1\n Co Co27 1 0.800000 0.808333 0.591667 1\n Co Co28 1 0.600000 0.108333 0.691667 1\n Co Co29 1 0.400000 0.575000 0.625000 1\n Co Co30 1 0.200000 0.875000 0.725000 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51935500\n_cell_length_b 6.58481696\n_cell_length_c 29.33718830\n_cell_angle_alpha 88.15803714\n_cell_angle_beta 86.56127173\n_cell_angle_gamma 74.50035028\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co30\n_cell_volume 653.872286601\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.399714 0.826216 0.374356 1\n Co Co2 1 0.199367 0.294486 0.306780 1\n Co Co3 1 0.000581 0.591199 0.407639 1\n Co Co4 1 0.801656 0.055362 0.341326 1\n Co Co5 1 0.599331 0.522785 0.278553 1\n Co Co6 1 0.001049 0.674903 0.322999 1\n Co Co7 1 0.798317 0.140489 0.262877 1\n Co Co8 1 0.599331 0.443143 0.358194 1\n Co Co9 1 0.400065 0.907747 0.292122 1\n Co Co10 1 0.199620 0.209552 0.391208 1\n Co Co11 1 0.399674 0.658980 0.541671 1\n Co Co12 1 0.200040 0.124904 0.475016 1\n Co Co13 1 0.999970 0.424840 0.575221 1\n Co Co14 1 0.800020 0.891831 0.508128 1\n Co Co15 1 0.600168 0.358041 0.441622 1\n Co Co16 1 0.999980 0.508169 0.491872 1\n Co Co17 1 0.800030 0.975160 0.424779 1\n Co Co18 1 0.599960 0.275096 0.524984 1\n Co Co19 1 0.400326 0.741020 0.458329 1\n Co Co20 1 0.199832 0.041959 0.558378 1\n Co Co21 1 0.399935 0.492253 0.707878 1\n Co Co22 1 0.200669 0.956857 0.641806 1\n Co Co23 1 0.001683 0.259511 0.737123 1\n Co Co24 1 0.798951 0.725097 0.677001 1\n Co Co25 1 0.600380 0.190448 0.608792 1\n Co Co26 1 0.998344 0.344638 0.658674 1\n Co Co27 1 0.799419 0.808801 0.592361 1\n Co Co28 1 0.600633 0.105514 0.693220 1\n Co Co29 1 0.400286 0.573784 0.625644 1\n Co Co30 1 0.200669 0.877215 0.721447 1\n", "surface_energy": 2.560344264085398, "surface_energy_EV_PER_ANG2": 0.1598041269612257, "tasks": { "OUC": 2333, "slab": 2699 } }, { "area_fraction": 0.06748790942675853, "initial_structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.48841483\n_cell_length_b 3.51885800\n_cell_length_c 29.86097512\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co12\n_cell_volume 261.473998389\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.000000 0.000000 0.916667 1\n Co Co2 1 0.000000 0.000000 0.000000 1\n Co Co3 1 0.500000 0.500000 0.958333 1\n Co Co4 1 0.500000 0.500000 0.875000 1\n Co Co5 1 0.000000 0.000000 0.750000 1\n Co Co6 1 0.000000 0.000000 0.833333 1\n Co Co7 1 0.500000 0.500000 0.791667 1\n Co Co8 1 0.500000 0.500000 0.708333 1\n Co Co9 1 0.000000 0.000000 0.583333 1\n Co Co10 1 0.000000 0.000000 0.666667 1\n Co Co11 1 0.500000 0.500000 0.625000 1\n Co Co12 1 0.500000 0.500000 0.541667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.48841483\n_cell_length_b 3.51885800\n_cell_length_c 29.86097512\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co12\n_cell_volume 261.473998389\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.000000 0.000000 0.917333 1\n Co Co2 1 0.000000 0.000000 0.996798 1\n Co Co3 1 0.500000 0.500000 0.960617 1\n Co Co4 1 0.500000 0.500000 0.875786 1\n Co Co5 1 0.000000 0.000000 0.749931 1\n Co Co6 1 0.000000 0.000000 0.833385 1\n Co Co7 1 0.500000 0.500000 0.791736 1\n Co Co8 1 0.500000 0.500000 0.708281 1\n Co Co9 1 0.000000 0.000000 0.581049 1\n Co Co10 1 0.000000 0.000000 0.665881 1\n Co Co11 1 0.500000 0.500000 0.624334 1\n Co Co12 1 0.500000 0.500000 0.544869 1\n", "surface_energy": 2.421529871477462, "surface_energy_EV_PER_ANG2": 0.15114001364977292, "tasks": { "OUC": 1316, "slab": 1739 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51855100\n_cell_length_b 5.56323634\n_cell_length_c 30.06245253\n_cell_angle_alpha 92.12051588\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co36\n_cell_volume 588.055431524\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.000000 0.129629 0.231482 1\n Co Co2 1 0.000000 0.351851 0.342593 1\n Co Co3 1 0.000000 0.574073 0.453704 1\n Co Co4 1 0.000000 0.722223 0.194444 1\n Co Co5 1 0.000000 0.944445 0.305556 1\n Co Co6 1 0.000000 0.166667 0.416667 1\n Co Co7 1 0.000000 0.981481 0.490741 1\n Co Co8 1 0.000000 0.537037 0.268519 1\n Co Co9 1 0.000000 0.759259 0.379630 1\n Co Co10 1 0.500000 0.425926 0.212963 1\n Co Co11 1 0.500000 0.648148 0.324074 1\n Co Co12 1 0.500000 0.870370 0.435185 1\n Co Co13 1 0.500000 0.018518 0.175926 1\n Co Co14 1 0.500000 0.240740 0.287037 1\n Co Co15 1 0.500000 0.462962 0.398148 1\n Co Co16 1 0.500000 0.833334 0.250000 1\n Co Co17 1 0.500000 0.055556 0.361111 1\n Co Co18 1 0.500000 0.277778 0.472222 1\n Co Co19 1 0.000000 0.796296 0.564815 1\n Co Co20 1 0.000000 0.018518 0.675926 1\n Co Co21 1 0.000000 0.240740 0.787037 1\n Co Co22 1 0.000000 0.388889 0.527778 1\n Co Co23 1 0.000000 0.611112 0.638889 1\n Co Co24 1 0.000000 0.833334 0.750000 1\n Co Co25 1 0.000000 0.648148 0.824074 1\n Co Co26 1 0.000000 0.203704 0.601852 1\n Co Co27 1 0.000000 0.425926 0.712963 1\n Co Co28 1 0.500000 0.092593 0.546296 1\n Co Co29 1 0.500000 0.314815 0.657407 1\n Co Co30 1 0.500000 0.537037 0.768519 1\n Co Co31 1 0.500000 0.685185 0.509259 1\n Co Co32 1 0.500000 0.907407 0.620370 1\n Co Co33 1 0.500000 0.129629 0.731482 1\n Co Co34 1 0.500000 0.500001 0.583333 1\n Co Co35 1 0.500000 0.722223 0.694444 1\n Co Co36 1 0.500000 0.944445 0.805556 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51855100\n_cell_length_b 5.56323634\n_cell_length_c 30.06245253\n_cell_angle_alpha 92.12051588\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co36\n_cell_volume 588.055431524\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.000000 0.128508 0.226053 1\n Co Co2 1 0.000000 0.351816 0.342228 1\n Co Co3 1 0.000000 0.574309 0.453623 1\n Co Co4 1 0.000000 0.712054 0.197700 1\n Co Co5 1 0.000000 0.945609 0.305152 1\n Co Co6 1 0.000000 0.167046 0.416448 1\n Co Co7 1 0.000000 0.981502 0.490647 1\n Co Co8 1 0.000000 0.532645 0.268343 1\n Co Co9 1 0.000000 0.759640 0.378970 1\n Co Co10 1 0.500000 0.438707 0.212533 1\n Co Co11 1 0.500000 0.647424 0.324122 1\n Co Co12 1 0.500000 0.870718 0.434884 1\n Co Co13 1 0.500000 0.026798 0.181094 1\n Co Co14 1 0.500000 0.239144 0.285595 1\n Co Co15 1 0.500000 0.462849 0.398035 1\n Co Co16 1 0.500000 0.826698 0.251150 1\n Co Co17 1 0.500000 0.056732 0.360531 1\n Co Co18 1 0.500000 0.277525 0.472152 1\n Co Co19 1 0.000000 0.795948 0.565116 1\n Co Co20 1 0.000000 0.019242 0.675878 1\n Co Co21 1 0.000000 0.227959 0.787467 1\n Co Co22 1 0.000000 0.389142 0.527848 1\n Co Co23 1 0.000000 0.609936 0.639469 1\n Co Co24 1 0.000000 0.839970 0.748850 1\n Co Co25 1 0.000000 0.639868 0.818906 1\n Co Co26 1 0.000000 0.203817 0.601965 1\n Co Co27 1 0.000000 0.427522 0.714405 1\n Co Co28 1 0.500000 0.092357 0.546377 1\n Co Co29 1 0.500000 0.314850 0.657772 1\n Co Co30 1 0.500000 0.538158 0.773948 1\n Co Co31 1 0.500000 0.685164 0.509353 1\n Co Co32 1 0.500000 0.907026 0.621030 1\n Co Co33 1 0.500000 0.134021 0.731658 1\n Co Co34 1 0.500000 0.499622 0.583552 1\n Co Co35 1 0.500000 0.721059 0.694848 1\n Co Co36 1 0.500000 0.954614 0.802300 1\n", "surface_energy": 3.433898670638681, "surface_energy_EV_PER_ANG2": 0.2143271070348627, "tasks": { "OUC": 2313, "slab": 2766 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51882700\n_cell_length_b 4.30981433\n_cell_length_c 31.47465136\n_cell_angle_alpha 90.00000223\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09394935\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co20\n_cell_volume 435.74238848\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.600000 0.200000 0.200000 1\n Co Co2 1 0.200000 0.400000 0.150000 1\n Co Co3 1 0.800000 0.600000 0.100000 1\n Co Co4 1 0.400000 0.800000 0.050000 1\n Co Co5 1 0.000000 0.000000 0.000000 1\n Co Co6 1 0.900000 0.800000 0.175000 1\n Co Co7 1 0.500000 0.000000 0.125000 1\n Co Co8 1 0.100000 0.200000 0.075000 1\n Co Co9 1 0.700000 0.400000 0.025000 1\n Co Co10 1 0.300000 0.600000 0.225000 1\n Co Co11 1 0.600000 0.200000 0.450000 1\n Co Co12 1 0.200000 0.400000 0.400000 1\n Co Co13 1 0.800000 0.600000 0.350000 1\n Co Co14 1 0.400000 0.800000 0.300000 1\n Co Co15 1 0.000000 0.000000 0.250000 1\n Co Co16 1 0.900000 0.800000 0.425000 1\n Co Co17 1 0.500000 0.000000 0.375000 1\n Co Co18 1 0.100000 0.200000 0.325000 1\n Co Co19 1 0.700000 0.400000 0.275000 1\n Co Co20 1 0.300000 0.600000 0.475000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51882700\n_cell_length_b 4.30981433\n_cell_length_c 31.47465136\n_cell_angle_alpha 90.00000223\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09394935\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co20\n_cell_volume 435.74238848\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.599307 0.198614 0.201319 1\n Co Co2 1 0.198848 0.397697 0.150710 1\n Co Co3 1 0.803498 0.606995 0.101775 1\n Co Co4 1 0.396324 0.792648 0.050788 1\n Co Co5 1 0.006165 0.012331 0.005632 1\n Co Co6 1 0.898296 0.796592 0.174942 1\n Co Co7 1 0.500418 0.000836 0.125413 1\n Co Co8 1 0.103290 0.206580 0.077944 1\n Co Co9 1 0.695002 0.390004 0.026462 1\n Co Co10 1 0.300003 0.600006 0.225770 1\n Co Co11 1 0.604998 0.209996 0.448538 1\n Co Co12 1 0.196710 0.393420 0.397056 1\n Co Co13 1 0.799582 0.599164 0.349587 1\n Co Co14 1 0.401704 0.803408 0.300058 1\n Co Co15 1 0.999997 0.999994 0.249230 1\n Co Co16 1 0.903676 0.807352 0.424212 1\n Co Co17 1 0.496502 0.993005 0.373225 1\n Co Co18 1 0.101152 0.202303 0.324290 1\n Co Co19 1 0.700693 0.401386 0.273681 1\n Co Co20 1 0.293835 0.587669 0.469368 1\n", "surface_energy": 4.359057609824884, "surface_energy_EV_PER_ANG2": 0.2720709888443808, "tasks": { "OUC": 1318, "slab": 1503 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.48798915\n_cell_length_b 11.67281030\n_cell_length_c 24.37806780\n_cell_angle_alpha 100.02640786\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co32\n_cell_volume 697.170988908\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.000000 0.625000 0.726562 1\n Co Co2 1 0.000000 0.875000 0.664062 1\n Co Co3 1 0.000000 0.250000 0.695312 1\n Co Co4 1 0.000000 0.500000 0.632813 1\n Co Co5 1 0.000000 0.750000 0.570312 1\n Co Co6 1 0.000000 0.000000 0.507812 1\n Co Co7 1 0.000000 0.125000 0.601562 1\n Co Co8 1 0.000000 0.375000 0.539062 1\n Co Co9 1 0.500000 0.687500 0.648438 1\n Co Co10 1 0.500000 0.937500 0.585938 1\n Co Co11 1 0.500000 0.312500 0.617188 1\n Co Co12 1 0.500000 0.562500 0.554688 1\n Co Co13 1 0.500000 0.812500 0.742188 1\n Co Co14 1 0.500000 0.062500 0.679688 1\n Co Co15 1 0.500000 0.187500 0.523438 1\n Co Co16 1 0.500000 0.437500 0.710938 1\n Co Co17 1 0.000000 0.625000 0.476562 1\n Co Co18 1 0.000000 0.875000 0.414062 1\n Co Co19 1 0.000000 0.250000 0.445312 1\n Co Co20 1 0.000000 0.500000 0.382812 1\n Co Co21 1 0.000000 0.750000 0.320312 1\n Co Co22 1 0.000000 0.000000 0.257812 1\n Co Co23 1 0.000000 0.125000 0.351563 1\n Co Co24 1 0.000000 0.375000 0.289062 1\n Co Co25 1 0.500000 0.687500 0.398438 1\n Co Co26 1 0.500000 0.937500 0.335938 1\n Co Co27 1 0.500000 0.312500 0.367188 1\n Co Co28 1 0.500000 0.562500 0.304688 1\n Co Co29 1 0.500000 0.812500 0.492188 1\n Co Co30 1 0.500000 0.062500 0.429688 1\n Co Co31 1 0.500000 0.187500 0.273438 1\n Co Co32 1 0.500000 0.437500 0.460938 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.48798915\n_cell_length_b 11.67281030\n_cell_length_c 24.37806780\n_cell_angle_alpha 100.02640786\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co32\n_cell_volume 697.170988908\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.000000 0.621273 0.721997 1\n Co Co2 1 0.000000 0.879787 0.665183 1\n Co Co3 1 0.000000 0.250765 0.693424 1\n Co Co4 1 0.000000 0.502498 0.631286 1\n Co Co5 1 0.000000 0.753286 0.570696 1\n Co Co6 1 0.000000 0.000784 0.507711 1\n Co Co7 1 0.000000 0.125717 0.602340 1\n Co Co8 1 0.000000 0.376141 0.538236 1\n Co Co9 1 0.500000 0.685125 0.647196 1\n Co Co10 1 0.500000 0.937682 0.586165 1\n Co Co11 1 0.500000 0.311317 0.618204 1\n Co Co12 1 0.500000 0.559625 0.555054 1\n Co Co13 1 0.500000 0.808323 0.735791 1\n Co Co14 1 0.500000 0.063586 0.678788 1\n Co Co15 1 0.500000 0.185518 0.523294 1\n Co Co16 1 0.500000 0.434017 0.708421 1\n Co Co17 1 0.000000 0.626982 0.476706 1\n Co Co18 1 0.000000 0.874818 0.413835 1\n Co Co19 1 0.000000 0.252875 0.444946 1\n Co Co20 1 0.000000 0.501183 0.381796 1\n Co Co21 1 0.000000 0.748914 0.321212 1\n Co Co22 1 0.000000 0.004177 0.264209 1\n Co Co23 1 0.000000 0.127375 0.352805 1\n Co Co24 1 0.000000 0.378483 0.291579 1\n Co Co25 1 0.500000 0.686783 0.397660 1\n Co Co26 1 0.500000 0.932713 0.334817 1\n Co Co27 1 0.500000 0.310002 0.368715 1\n Co Co28 1 0.500000 0.561735 0.306576 1\n Co Co29 1 0.500000 0.811716 0.492289 1\n Co Co30 1 0.500000 0.059214 0.429304 1\n Co Co31 1 0.500000 0.191227 0.278003 1\n Co Co32 1 0.500000 0.436359 0.461764 1\n", "surface_energy": 3.19135120097475, "surface_energy_EV_PER_ANG2": 0.19918848400670336, "tasks": { "OUC": 2392, "slab": 2540 } }, { "area_fraction": 0.16802161973000648, "initial_structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.48801602\n_cell_length_b 2.48801602\n_cell_length_c 21.11151500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co6\n_cell_volume 130.685000912\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.000000 0.000000 0.000000 1\n Co Co2 1 0.500000 0.500000 0.916667 1\n Co Co3 1 0.000000 0.000000 0.833333 1\n Co Co4 1 0.500000 0.500000 0.750000 1\n Co Co5 1 0.000000 0.000000 0.666667 1\n Co Co6 1 0.500000 0.500000 0.583333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.48801602\n_cell_length_b 2.48801602\n_cell_length_c 21.11151500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co6\n_cell_volume 130.685000912\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.000000 0.000000 0.997970 1\n Co Co2 1 0.500000 0.500000 0.917786 1\n Co Co3 1 0.000000 0.000000 0.833122 1\n Co Co4 1 0.500000 0.500000 0.750211 1\n Co Co5 1 0.000000 0.000000 0.665548 1\n Co Co6 1 0.500000 0.500000 0.585363 1\n", "surface_energy": 2.4793100161397317, "surface_energy_EV_PER_ANG2": 0.15474636678867226, "tasks": { "OUC": 1312, "slab": 1315 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.86968564\n_cell_length_b 7.86968564\n_cell_length_c 34.48322096\n_cell_angle_alpha 89.99768764\n_cell_angle_beta 89.99768764\n_cell_angle_gamma 78.47169698\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co96\n_cell_volume 2092.52954049\n_cell_formula_units_Z 96\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.500000 0.500000 0.250000 1\n Co Co2 1 0.416667 0.916667 0.041667 1\n Co Co3 1 0.916667 0.416667 0.041667 1\n Co Co4 1 0.833333 0.833333 0.083334 1\n Co Co5 1 0.000000 0.000000 0.250000 1\n Co Co6 1 0.333333 0.333333 0.083334 1\n Co Co7 1 0.250000 0.750000 0.125000 1\n Co Co8 1 0.750000 0.250000 0.125000 1\n Co Co9 1 0.666667 0.666667 0.166666 1\n Co Co10 1 0.166667 0.166667 0.166666 1\n Co Co11 1 0.083333 0.583333 0.208333 1\n Co Co12 1 0.583333 0.083333 0.208333 1\n Co Co13 1 0.666667 0.666667 0.041666 1\n Co Co14 1 0.583333 0.083333 0.083333 1\n Co Co15 1 0.083333 0.583333 0.083333 1\n Co Co16 1 0.000000 0.000000 0.125000 1\n Co Co17 1 0.166667 0.166667 0.041666 1\n Co Co18 1 0.500000 0.500000 0.125000 1\n Co Co19 1 0.416667 0.916667 0.166667 1\n Co Co20 1 0.916667 0.416667 0.166667 1\n Co Co21 1 0.833333 0.833333 0.208334 1\n Co Co22 1 0.333333 0.333333 0.208334 1\n Co Co23 1 0.250000 0.750000 0.000000 1\n Co Co24 1 0.750000 0.250000 0.250000 1\n Co Co25 1 0.374999 0.625001 0.062500 1\n Co Co26 1 0.291668 0.041665 0.104167 1\n Co Co27 1 0.791668 0.541665 0.104167 1\n Co Co28 1 0.708332 0.958335 0.145833 1\n Co Co29 1 0.874999 0.125001 0.062500 1\n Co Co30 1 0.208332 0.458335 0.145833 1\n Co Co31 1 0.125001 0.874999 0.187500 1\n Co Co32 1 0.625001 0.374999 0.187500 1\n Co Co33 1 0.541665 0.791668 0.229167 1\n Co Co34 1 0.041665 0.291668 0.229167 1\n Co Co35 1 0.958335 0.708332 0.020833 1\n Co Co36 1 0.458335 0.208332 0.020833 1\n Co Co37 1 0.625001 0.374999 0.062500 1\n Co Co38 1 0.541665 0.791668 0.104167 1\n Co Co39 1 0.041665 0.291668 0.104167 1\n Co Co40 1 0.958335 0.708332 0.145833 1\n Co Co41 1 0.125001 0.874999 0.062500 1\n Co Co42 1 0.458335 0.208332 0.145833 1\n Co Co43 1 0.374999 0.625001 0.187500 1\n Co Co44 1 0.874999 0.125001 0.187500 1\n Co Co45 1 0.791668 0.541665 0.229167 1\n Co Co46 1 0.291668 0.041665 0.229167 1\n Co Co47 1 0.208332 0.458335 0.020833 1\n Co Co48 1 0.708332 0.958335 0.020833 1\n Co Co49 1 0.500000 0.500000 0.500000 1\n Co Co50 1 0.416667 0.916667 0.291667 1\n Co Co51 1 0.916667 0.416667 0.291667 1\n Co Co52 1 0.833333 0.833333 0.333334 1\n Co Co53 1 0.000000 0.000000 0.500000 1\n Co Co54 1 0.333333 0.333333 0.333334 1\n Co Co55 1 0.250000 0.750000 0.375000 1\n Co Co56 1 0.750000 0.250000 0.375000 1\n Co Co57 1 0.666667 0.666667 0.416666 1\n Co Co58 1 0.166667 0.166667 0.416666 1\n Co Co59 1 0.083333 0.583333 0.458333 1\n Co Co60 1 0.583333 0.083333 0.458333 1\n Co Co61 1 0.666667 0.666667 0.291666 1\n Co Co62 1 0.583333 0.083333 0.333333 1\n Co Co63 1 0.083333 0.583333 0.333333 1\n Co Co64 1 0.000000 0.000000 0.375000 1\n Co Co65 1 0.166667 0.166667 0.291666 1\n Co Co66 1 0.500000 0.500000 0.375000 1\n Co Co67 1 0.416667 0.916667 0.416667 1\n Co Co68 1 0.916667 0.416667 0.416667 1\n Co Co69 1 0.833333 0.833333 0.458334 1\n Co Co70 1 0.333333 0.333333 0.458334 1\n Co Co71 1 0.250000 0.750000 0.250000 1\n Co Co72 1 0.750000 0.250000 0.500000 1\n Co Co73 1 0.374999 0.625001 0.312500 1\n Co Co74 1 0.291668 0.041665 0.354167 1\n Co Co75 1 0.791668 0.541665 0.354167 1\n Co Co76 1 0.708332 0.958335 0.395833 1\n Co Co77 1 0.874999 0.125001 0.312500 1\n Co Co78 1 0.208332 0.458335 0.395833 1\n Co Co79 1 0.125001 0.874999 0.437500 1\n Co Co80 1 0.625001 0.374999 0.437500 1\n Co Co81 1 0.541665 0.791668 0.479167 1\n Co Co82 1 0.041665 0.291668 0.479167 1\n Co Co83 1 0.958335 0.708332 0.270833 1\n Co Co84 1 0.458335 0.208332 0.270833 1\n Co Co85 1 0.625001 0.374999 0.312500 1\n Co Co86 1 0.541665 0.791668 0.354167 1\n Co Co87 1 0.041665 0.291668 0.354167 1\n Co Co88 1 0.958335 0.708332 0.395833 1\n Co Co89 1 0.125001 0.874999 0.312500 1\n Co Co90 1 0.458335 0.208332 0.395833 1\n Co Co91 1 0.374999 0.625001 0.437500 1\n Co Co92 1 0.874999 0.125001 0.437500 1\n Co Co93 1 0.791668 0.541665 0.479167 1\n Co Co94 1 0.291668 0.041665 0.479167 1\n Co Co95 1 0.208332 0.458335 0.270833 1\n Co Co96 1 0.708332 0.958335 0.270833 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.86968564\n_cell_length_b 7.86968564\n_cell_length_c 34.48322096\n_cell_angle_alpha 89.99768764\n_cell_angle_beta 89.99768764\n_cell_angle_gamma 78.47169698\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co96\n_cell_volume 2092.52954049\n_cell_formula_units_Z 96\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.499848 0.500028 0.249795 1\n Co Co2 1 0.418194 0.918240 0.041459 1\n Co Co3 1 0.917900 0.417954 0.042493 1\n Co Co4 1 0.832879 0.833913 0.083247 1\n Co Co5 1 0.000028 0.999875 0.249792 1\n Co Co6 1 0.333891 0.332904 0.083253 1\n Co Co7 1 0.250177 0.750172 0.124073 1\n Co Co8 1 0.749806 0.249862 0.123640 1\n Co Co9 1 0.666509 0.666708 0.166675 1\n Co Co10 1 0.166704 0.166530 0.166674 1\n Co Co11 1 0.083429 0.583432 0.208214 1\n Co Co12 1 0.583735 0.083747 0.208320 1\n Co Co13 1 0.666550 0.667621 0.042727 1\n Co Co14 1 0.583771 0.083815 0.082828 1\n Co Co15 1 0.082795 0.582800 0.082941 1\n Co Co16 1 0.999231 0.001470 0.124731 1\n Co Co17 1 0.167608 0.166596 0.042724 1\n Co Co18 1 0.501448 0.499244 0.124740 1\n Co Co19 1 0.416057 0.916089 0.166688 1\n Co Co20 1 0.916612 0.416622 0.166508 1\n Co Co21 1 0.833560 0.833621 0.208262 1\n Co Co22 1 0.333611 0.333586 0.208257 1\n Co Co23 1 0.242777 0.742733 0.005277 1\n Co Co24 1 0.750023 0.250025 0.250027 1\n Co Co25 1 0.379506 0.622100 0.061121 1\n Co Co26 1 0.292179 0.041338 0.103850 1\n Co Co27 1 0.791882 0.542780 0.103612 1\n Co Co28 1 0.707407 0.958026 0.145922 1\n Co Co29 1 0.874432 0.126021 0.060824 1\n Co Co30 1 0.208501 0.458122 0.145923 1\n Co Co31 1 0.125255 0.875072 0.187343 1\n Co Co32 1 0.625343 0.375225 0.187210 1\n Co Co33 1 0.541665 0.791686 0.229064 1\n Co Co34 1 0.041701 0.291851 0.229006 1\n Co Co35 1 0.958150 0.708824 0.023064 1\n Co Co36 1 0.455186 0.208325 0.023543 1\n Co Co37 1 0.625991 0.374479 0.060830 1\n Co Co38 1 0.541284 0.792216 0.103849 1\n Co Co39 1 0.042766 0.291914 0.103610 1\n Co Co40 1 0.958093 0.708508 0.145928 1\n Co Co41 1 0.122094 0.879528 0.061109 1\n Co Co42 1 0.457994 0.207432 0.145919 1\n Co Co43 1 0.375071 0.625244 0.187345 1\n Co Co44 1 0.875213 0.125381 0.187205 1\n Co Co45 1 0.791861 0.541678 0.229006 1\n Co Co46 1 0.291675 0.041691 0.229069 1\n Co Co47 1 0.208796 0.458137 0.023072 1\n Co Co48 1 0.708267 0.955191 0.023539 1\n Co Co49 1 0.506713 0.501053 0.496575 1\n Co Co50 1 0.416534 0.916546 0.291649 1\n Co Co51 1 0.916783 0.416758 0.291853 1\n Co Co52 1 0.833187 0.833543 0.333617 1\n Co Co53 1 0.001092 0.006692 0.496577 1\n Co Co54 1 0.333558 0.333173 0.333612 1\n Co Co55 1 0.250332 0.750310 0.375048 1\n Co Co56 1 0.750013 0.249979 0.374544 1\n Co Co57 1 0.665893 0.666695 0.416924 1\n Co Co58 1 0.166725 0.165878 0.416920 1\n Co Co59 1 0.083035 0.583000 0.458336 1\n Co Co60 1 0.583753 0.083749 0.459880 1\n Co Co61 1 0.666716 0.666495 0.291720 1\n Co Co62 1 0.583319 0.083317 0.333525 1\n Co Co63 1 0.082990 0.582957 0.333589 1\n Co Co64 1 0.001488 0.999238 0.375383 1\n Co Co65 1 0.166516 0.166719 0.291716 1\n Co Co66 1 0.499251 0.501442 0.375384 1\n Co Co67 1 0.415109 0.915103 0.416543 1\n Co Co68 1 0.917364 0.417332 0.416831 1\n Co Co69 1 0.832661 0.832750 0.459624 1\n Co Co70 1 0.332778 0.332636 0.459620 1\n Co Co71 1 0.250169 0.750147 0.249953 1\n Co Co72 1 0.751990 0.251975 0.496429 1\n Co Co73 1 0.374928 0.624810 0.312694 1\n Co Co74 1 0.292448 0.041848 0.354111 1\n Co Co75 1 0.791731 0.542021 0.354048 1\n Co Co76 1 0.707449 0.958524 0.396773 1\n Co Co77 1 0.874933 0.124841 0.312531 1\n Co Co78 1 0.208349 0.457740 0.396760 1\n Co Co79 1 0.126280 0.872516 0.438932 1\n Co Co80 1 0.624110 0.374049 0.437537 1\n Co Co81 1 0.541279 0.790178 0.477144 1\n Co Co82 1 0.040573 0.291930 0.477296 1\n Co Co83 1 0.958547 0.708401 0.271084 1\n Co Co84 1 0.458304 0.208604 0.271009 1\n Co Co85 1 0.624839 0.374906 0.312534 1\n Co Co86 1 0.541843 0.792426 0.354112 1\n Co Co87 1 0.042055 0.291709 0.354041 1\n Co Co88 1 0.957772 0.708312 0.396764 1\n Co Co89 1 0.124840 0.874910 0.312691 1\n Co Co90 1 0.458537 0.207443 0.396767 1\n Co Co91 1 0.372542 0.626251 0.438928 1\n Co Co92 1 0.874079 0.124082 0.437541 1\n Co Co93 1 0.791935 0.540554 0.477301 1\n Co Co94 1 0.290200 0.041274 0.477144 1\n Co Co95 1 0.208405 0.458534 0.271082 1\n Co Co96 1 0.708595 0.958292 0.271016 1\n", "surface_energy": 2.518988524539378, "surface_energy_EV_PER_ANG2": 0.15722290460543115, "tasks": { "OUC": 1326, "slab": 1361 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.48880798\n_cell_length_b 10.26196273\n_cell_length_c 25.85744896\n_cell_angle_alpha 98.04710211\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 89.99999605\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co36\n_cell_volume 653.897909236\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.000000 0.416667 0.291667 1\n Co Co2 1 0.000000 0.816667 0.258333 1\n Co Co3 1 0.000000 0.216667 0.225000 1\n Co Co4 1 0.500000 0.616667 0.275000 1\n Co Co5 1 0.500000 0.016667 0.241667 1\n Co Co6 1 0.500000 0.416667 0.208333 1\n Co Co7 1 0.000000 0.216667 0.391667 1\n Co Co8 1 0.000000 0.616667 0.358333 1\n Co Co9 1 0.000000 0.016667 0.325000 1\n Co Co10 1 0.500000 0.416667 0.375000 1\n Co Co11 1 0.500000 0.816667 0.341667 1\n Co Co12 1 0.500000 0.216667 0.308333 1\n Co Co13 1 0.000000 0.016667 0.491667 1\n Co Co14 1 0.000000 0.416667 0.458333 1\n Co Co15 1 0.000000 0.816667 0.425000 1\n Co Co16 1 0.500000 0.216667 0.475000 1\n Co Co17 1 0.500000 0.616667 0.441667 1\n Co Co18 1 0.500000 0.016667 0.408333 1\n Co Co19 1 0.000000 0.816667 0.591667 1\n Co Co20 1 0.000000 0.216667 0.558333 1\n Co Co21 1 0.000000 0.616667 0.525000 1\n Co Co22 1 0.500000 0.016667 0.575000 1\n Co Co23 1 0.500000 0.416667 0.541667 1\n Co Co24 1 0.500000 0.816667 0.508333 1\n Co Co25 1 0.000000 0.616667 0.691667 1\n Co Co26 1 0.000000 0.016667 0.658333 1\n Co Co27 1 0.000000 0.416667 0.625000 1\n Co Co28 1 0.500000 0.816667 0.675000 1\n Co Co29 1 0.500000 0.216667 0.641667 1\n Co Co30 1 0.500000 0.616667 0.608333 1\n Co Co31 1 0.000000 0.416667 0.791667 1\n Co Co32 1 0.000000 0.816667 0.758333 1\n Co Co33 1 0.000000 0.216667 0.725000 1\n Co Co34 1 0.500000 0.616667 0.775000 1\n Co Co35 1 0.500000 0.016667 0.741667 1\n Co Co36 1 0.500000 0.416667 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.48880798\n_cell_length_b 10.26196273\n_cell_length_c 25.85744896\n_cell_angle_alpha 98.04710211\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 89.99999605\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co36\n_cell_volume 653.897909236\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.999999 0.416915 0.292640 1\n Co Co2 1 1.000000 0.818260 0.260546 1\n Co Co3 1 0.999999 0.217848 0.228810 1\n Co Co4 1 0.500000 0.617313 0.274313 1\n Co Co5 1 0.499999 0.017681 0.243846 1\n Co Co6 1 0.499998 0.414667 0.213383 1\n Co Co7 1 0.999999 0.218512 0.394418 1\n Co Co8 1 0.999999 0.616657 0.357669 1\n Co Co9 1 0.999999 0.015479 0.323835 1\n Co Co10 1 0.499999 0.417498 0.375568 1\n Co Co11 1 0.499999 0.817447 0.341449 1\n Co Co12 1 0.499999 0.215287 0.308365 1\n Co Co13 1 1.000000 0.017329 0.490401 1\n Co Co14 1 1.000000 0.416785 0.458244 1\n Co Co15 1 0.999999 0.815271 0.424783 1\n Co Co16 1 0.500000 0.215193 0.475105 1\n Co Co17 1 0.500000 0.614946 0.442405 1\n Co Co18 1 0.499999 0.019806 0.409967 1\n Co Co19 1 0.000000 0.816254 0.590971 1\n Co Co20 1 0.000000 0.217222 0.560282 1\n Co Co21 1 1.000000 0.612882 0.522857 1\n Co Co22 1 0.500000 0.017899 0.573772 1\n Co Co23 1 0.500000 0.416718 0.539490 1\n Co Co24 1 0.500000 0.821005 0.508526 1\n Co Co25 1 0.000001 0.617565 0.691487 1\n Co Co26 1 0.000001 0.014997 0.657857 1\n Co Co27 1 0.000001 0.416150 0.623955 1\n Co Co28 1 0.500001 0.816774 0.675222 1\n Co Co29 1 0.500001 0.215274 0.642667 1\n Co Co30 1 0.500000 0.617403 0.608218 1\n Co Co31 1 0.000000 0.417931 0.787025 1\n Co Co32 1 0.000001 0.815181 0.756122 1\n Co Co33 1 0.000002 0.216260 0.726797 1\n Co Co34 1 0.500001 0.615333 0.772212 1\n Co Co35 1 0.500002 0.015535 0.739546 1\n Co Co36 1 0.500001 0.416736 0.707247 1\n", "surface_energy": 3.0454921831306514, "surface_energy_EV_PER_ANG2": 0.19008467975156568, "tasks": { "OUC": 2378, "slab": 2782 } }, { "area_fraction": 0.013867401946632793, "initial_structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.30992786\n_cell_length_b 5.56422205\n_cell_length_c 33.93029096\n_cell_angle_alpha 86.24908543\n_cell_angle_beta 89.98658619\n_cell_angle_gamma 75.03007925\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co36\n_cell_volume 784.279084718\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.465278 0.520833 0.506944 1\n Co Co2 1 0.631944 0.020833 0.673611 1\n Co Co3 1 0.048611 0.770833 0.590278 1\n Co Co4 1 0.354167 0.854167 0.729167 1\n Co Co5 1 0.770833 0.604167 0.645833 1\n Co Co6 1 0.187500 0.354167 0.562500 1\n Co Co7 1 0.493056 0.437500 0.701389 1\n Co Co8 1 0.909722 0.187500 0.618056 1\n Co Co9 1 0.326389 0.937500 0.534722 1\n Co Co10 1 0.923611 0.645833 0.715278 1\n Co Co11 1 0.340278 0.395833 0.631944 1\n Co Co12 1 0.756944 0.145833 0.548611 1\n Co Co13 1 0.062500 0.229167 0.687500 1\n Co Co14 1 0.479167 0.979167 0.604167 1\n Co Co15 1 0.895833 0.729167 0.520833 1\n Co Co16 1 0.784722 0.062500 0.743056 1\n Co Co17 1 0.201389 0.812500 0.659722 1\n Co Co18 1 0.618056 0.562500 0.576389 1\n Co Co19 1 0.715278 0.770833 0.256944 1\n Co Co20 1 0.881944 0.270833 0.423611 1\n Co Co21 1 0.298611 0.020833 0.340278 1\n Co Co22 1 0.604167 0.104167 0.479167 1\n Co Co23 1 0.020833 0.854167 0.395833 1\n Co Co24 1 0.437500 0.604167 0.312500 1\n Co Co25 1 0.743056 0.687500 0.451389 1\n Co Co26 1 0.159722 0.437500 0.368056 1\n Co Co27 1 0.576389 0.187500 0.284722 1\n Co Co28 1 0.173611 0.895833 0.465278 1\n Co Co29 1 0.590278 0.645833 0.381944 1\n Co Co30 1 0.006944 0.395833 0.298611 1\n Co Co31 1 0.312500 0.479167 0.437500 1\n Co Co32 1 0.729167 0.229167 0.354167 1\n Co Co33 1 0.145833 0.979167 0.270833 1\n Co Co34 1 0.034722 0.312500 0.493056 1\n Co Co35 1 0.451389 0.062500 0.409722 1\n Co Co36 1 0.868056 0.812500 0.326389 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.30992786\n_cell_length_b 5.56422205\n_cell_length_c 33.93029096\n_cell_angle_alpha 86.24908543\n_cell_angle_beta 89.98658619\n_cell_angle_gamma 75.03007925\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co36\n_cell_volume 784.279084718\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.465270 0.520379 0.507008 1\n Co Co2 1 0.631636 0.023317 0.673489 1\n Co Co3 1 0.048244 0.770732 0.590017 1\n Co Co4 1 0.347328 0.859489 0.726841 1\n Co Co5 1 0.769350 0.604501 0.646194 1\n Co Co6 1 0.187310 0.354454 0.562515 1\n Co Co7 1 0.491915 0.441979 0.702147 1\n Co Co8 1 0.912827 0.187702 0.618386 1\n Co Co9 1 0.326002 0.937479 0.534808 1\n Co Co10 1 0.921452 0.648483 0.713971 1\n Co Co11 1 0.340085 0.398049 0.632298 1\n Co Co12 1 0.757069 0.146060 0.548745 1\n Co Co13 1 0.066068 0.232684 0.689149 1\n Co Co14 1 0.480517 0.978980 0.603909 1\n Co Co15 1 0.895256 0.729215 0.520833 1\n Co Co16 1 0.782673 0.057590 0.739070 1\n Co Co17 1 0.199980 0.814996 0.659811 1\n Co Co18 1 0.617556 0.562024 0.576402 1\n Co Co19 1 0.717327 0.775743 0.260930 1\n Co Co20 1 0.882444 0.271309 0.423598 1\n Co Co21 1 0.300020 0.018337 0.340189 1\n Co Co22 1 0.604744 0.104119 0.479167 1\n Co Co23 1 0.019483 0.854354 0.396091 1\n Co Co24 1 0.433932 0.600650 0.310851 1\n Co Co25 1 0.742931 0.687273 0.451255 1\n Co Co26 1 0.159915 0.435284 0.367702 1\n Co Co27 1 0.578548 0.184850 0.286029 1\n Co Co28 1 0.173998 0.895854 0.465192 1\n Co Co29 1 0.587173 0.645631 0.381614 1\n Co Co30 1 0.008085 0.391354 0.297853 1\n Co Co31 1 0.312690 0.478880 0.437485 1\n Co Co32 1 0.730650 0.228833 0.353806 1\n Co Co33 1 0.152672 0.973845 0.273159 1\n Co Co34 1 0.034730 0.312954 0.492992 1\n Co Co35 1 0.451756 0.062601 0.409983 1\n Co Co36 1 0.868364 0.810016 0.326511 1\n", "surface_energy": 2.4890236689748435, "surface_energy_EV_PER_ANG2": 0.1553526453398397, "tasks": { "OUC": 2822, "slab": 2850 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.48789087\n_cell_length_b 7.46530720\n_cell_length_c 21.11327335\n_cell_angle_alpha 90.00497167\n_cell_angle_beta 89.99943758\n_cell_angle_gamma 90.00659454\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co18\n_cell_volume 392.134068953\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.999996 0.444443 0.944446 1\n Co Co2 1 0.999989 0.888886 0.888889 1\n Co Co3 1 0.000000 0.999999 0.000000 1\n Co Co4 1 0.000014 0.333335 0.833334 1\n Co Co5 1 0.999998 0.777777 0.777776 1\n Co Co6 1 0.000002 0.222222 0.722224 1\n Co Co7 1 0.999986 0.666666 0.666666 1\n Co Co8 1 0.000011 0.111113 0.611112 1\n Co Co9 1 0.000004 0.555558 0.555554 1\n Co Co10 1 0.500011 0.611113 0.861112 1\n Co Co11 1 0.500004 0.055558 0.805554 1\n Co Co12 1 0.499986 0.166666 0.916666 1\n Co Co13 1 0.500000 0.500000 0.750000 1\n Co Co14 1 0.499996 0.944442 0.694446 1\n Co Co15 1 0.499989 0.388887 0.638889 1\n Co Co16 1 0.500014 0.833335 0.583334 1\n Co Co17 1 0.499998 0.277778 0.527776 1\n Co Co18 1 0.500002 0.722222 0.972224 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.48789087\n_cell_length_b 7.46530720\n_cell_length_c 21.11327335\n_cell_angle_alpha 90.00497167\n_cell_angle_beta 89.99943758\n_cell_angle_gamma 90.00659454\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co18\n_cell_volume 392.134068953\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.999942 0.445349 0.943597 1\n Co Co2 1 0.999984 0.889170 0.889149 1\n Co Co3 1 0.999995 0.993878 0.994816 1\n Co Co4 1 0.999993 0.333765 0.834007 1\n Co Co5 1 0.999993 0.779193 0.777180 1\n Co Co6 1 0.000012 0.219672 0.721989 1\n Co Co7 1 0.000007 0.668182 0.665875 1\n Co Co8 1 0.000013 0.108281 0.608812 1\n Co Co9 1 0.000051 0.555374 0.558189 1\n Co Co10 1 0.499986 0.609651 0.861898 1\n Co Co11 1 0.499991 0.058114 0.805783 1\n Co Co12 1 0.499988 0.169539 0.918995 1\n Co Co13 1 0.500005 0.498589 0.750593 1\n Co Co14 1 0.500006 0.944006 0.693769 1\n Co Co15 1 0.500015 0.388681 0.638641 1\n Co Co16 1 0.500047 0.832441 0.584162 1\n Co Co17 1 0.500017 0.283777 0.532968 1\n Co Co18 1 0.499955 0.722338 0.969579 1\n", "surface_energy": 2.333936339249954, "surface_energy_EV_PER_ANG2": 0.14567285513463973, "tasks": { "OUC": 1325, "slab": 1334 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.48807966\n_cell_length_b 5.56374863\n_cell_length_c 29.12226686\n_cell_angle_alpha 86.71552513\n_cell_angle_beta 87.55170545\n_cell_angle_gamma 77.07958498\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co18\n_cell_volume 392.103334607\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.069445 0.597223 0.263889 1\n Co Co2 1 0.374999 0.958333 0.291667 1\n Co Co3 1 0.597222 0.402778 0.402778 1\n Co Co4 1 0.680556 0.319444 0.319444 1\n Co Co5 1 0.986112 0.680556 0.347222 1\n Co Co6 1 0.291666 0.041666 0.375000 1\n Co Co7 1 0.902778 0.763890 0.430556 1\n Co Co8 1 0.208333 0.124999 0.458333 1\n Co Co9 1 0.430556 0.569444 0.569444 1\n Co Co10 1 0.513889 0.486111 0.486111 1\n Co Co11 1 0.819445 0.847223 0.513889 1\n Co Co12 1 0.124999 0.208333 0.541667 1\n Co Co13 1 0.736112 0.930556 0.597222 1\n Co Co14 1 0.041666 0.291666 0.625000 1\n Co Co15 1 0.263889 0.736111 0.736111 1\n Co Co16 1 0.347222 0.652778 0.652778 1\n Co Co17 1 0.652778 0.013890 0.680556 1\n Co Co18 1 0.958333 0.374999 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.48807966\n_cell_length_b 5.56374863\n_cell_length_c 29.12226686\n_cell_angle_alpha 86.71552513\n_cell_angle_beta 87.55170545\n_cell_angle_gamma 77.07958498\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co18\n_cell_volume 392.103334607\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.066182 0.599517 0.268121 1\n Co Co2 1 0.373623 0.958848 0.293905 1\n Co Co3 1 0.599420 0.398627 0.402532 1\n Co Co4 1 0.681370 0.321207 0.316052 1\n Co Co5 1 0.987680 0.678386 0.346256 1\n Co Co6 1 0.291510 0.042268 0.374710 1\n Co Co7 1 0.902905 0.764711 0.429481 1\n Co Co8 1 0.208806 0.123713 0.458672 1\n Co Co9 1 0.430429 0.568623 0.570519 1\n Co Co10 1 0.513343 0.487773 0.485541 1\n Co Co11 1 0.819991 0.845561 0.514459 1\n Co Co12 1 0.124526 0.209619 0.541328 1\n Co Co13 1 0.733914 0.934707 0.597468 1\n Co Co14 1 0.041822 0.291064 0.625290 1\n Co Co15 1 0.267152 0.733817 0.731879 1\n Co Co16 1 0.345654 0.654948 0.653744 1\n Co Co17 1 0.651964 0.012127 0.683948 1\n Co Co18 1 0.959709 0.374484 0.706095 1\n", "surface_energy": 3.639446389432437, "surface_energy_EV_PER_ANG2": 0.2271563871482702, "tasks": { "OUC": 2324, "slab": 2763 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.48809380\n_cell_length_b 4.30929833\n_cell_length_c 25.48947832\n_cell_angle_alpha 88.37313780\n_cell_angle_beta 87.20249412\n_cell_angle_gamma 73.22051709\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co12\n_cell_volume 261.319395909\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.354167 0.937500 0.354167 1\n Co Co2 1 0.937500 0.854167 0.270833 1\n Co Co3 1 0.645833 0.395833 0.312500 1\n Co Co4 1 0.479167 0.562500 0.479167 1\n Co Co5 1 0.062500 0.479167 0.395833 1\n Co Co6 1 0.770833 0.020833 0.437500 1\n Co Co7 1 0.604167 0.187500 0.604167 1\n Co Co8 1 0.187500 0.104167 0.520833 1\n Co Co9 1 0.895833 0.645833 0.562500 1\n Co Co10 1 0.729167 0.812500 0.729167 1\n Co Co11 1 0.312500 0.729167 0.645833 1\n Co Co12 1 0.020833 0.270833 0.687500 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.48809380\n_cell_length_b 4.30929833\n_cell_length_c 25.48947832\n_cell_angle_alpha 88.37313780\n_cell_angle_beta 87.20249412\n_cell_angle_gamma 73.22051709\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co12\n_cell_volume 261.319395909\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.353456 0.937789 0.355300 1\n Co Co2 1 0.932706 0.858616 0.275971 1\n Co Co3 1 0.646097 0.396006 0.311799 1\n Co Co4 1 0.476372 0.566858 0.480399 1\n Co Co5 1 0.066192 0.472617 0.394999 1\n Co Co6 1 0.770441 0.021071 0.438046 1\n Co Co7 1 0.600475 0.194050 0.605001 1\n Co Co8 1 0.190295 0.099809 0.519601 1\n Co Co9 1 0.896225 0.645595 0.561954 1\n Co Co10 1 0.733961 0.808051 0.724029 1\n Co Co11 1 0.313211 0.728878 0.644700 1\n Co Co12 1 0.020569 0.270660 0.688201 1\n", "surface_energy": 3.2790203703944005, "surface_energy_EV_PER_ANG2": 0.20466036342426586, "tasks": { "OUC": 2355, "slab": 2538 } }, { "area_fraction": 0.7415266682939092, "initial_structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.48776005\n_cell_length_b 2.48776005\n_cell_length_c 24.37609152\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co6\n_cell_volume 130.65068213\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.333334 0.666668 0.083333 1\n Co Co2 1 0.000000 0.000000 0.000000 1\n Co Co3 1 0.666666 0.333332 0.166667 1\n Co Co4 1 0.333334 0.666668 0.333333 1\n Co Co5 1 0.000000 0.000000 0.250000 1\n Co Co6 1 0.666666 0.333332 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.48776005\n_cell_length_b 2.48776005\n_cell_length_c 24.37609152\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co\n_chemical_formula_sum Co6\n_cell_volume 130.65068213\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.333334 0.666668 0.081798 1\n Co Co2 1 0.000000 0.000000 0.001089 1\n Co Co3 1 0.666666 0.333332 0.167170 1\n Co Co4 1 0.333334 0.666668 0.334868 1\n Co Co5 1 0.000000 0.000000 0.249497 1\n Co Co6 1 0.666666 0.333332 0.415578 1\n", "surface_energy": 2.0420846882067303, "surface_energy_EV_PER_ANG2": 0.12745690700947032, "tasks": { "OUC": 1319, "slab": 2026 } } ], "weighted_surface_energy": 2.152068137364315, "weighted_surface_energy_EV_PER_ANG2": 0.1343215342861036 }, { "e_above_hull": 0, "material_id": "mp-11", "polymorph": 0, "pretty_formula": "As", "shape_factor": 7.226281989649739, "spacegroup": { "number": 166, "symbol": "R-3m" }, "surface_anisotropy": 0.7353164653828493, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21790292\n_cell_length_b 5.68757490\n_cell_length_c 22.89767100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 97.80998360\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As12\n_cell_volume 544.211583685\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.546879 0.226647 0.125000 1\n As As2 1 0.046879 0.726647 0.041667 1\n As As3 1 0.453121 0.773353 0.125000 1\n As As4 1 0.953121 0.273353 0.041667 1\n As As5 1 0.546879 0.226647 0.291667 1\n As As6 1 0.046879 0.726647 0.208333 1\n As As7 1 0.453121 0.773353 0.291667 1\n As As8 1 0.953121 0.273353 0.208333 1\n As As9 1 0.546879 0.226647 0.458333 1\n As As10 1 0.046879 0.726647 0.375000 1\n As As11 1 0.453121 0.773353 0.458333 1\n As As12 1 0.953121 0.273353 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21790292\n_cell_length_b 5.68757490\n_cell_length_c 22.89767100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 97.80998360\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As12\n_cell_volume 544.211583685\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.534916 0.223183 0.116071 1\n As As2 1 0.009624 0.714651 0.047088 1\n As As3 1 0.465084 0.776817 0.116071 1\n As As4 1 0.990376 0.285349 0.047088 1\n As As5 1 0.539914 0.221166 0.288113 1\n As As6 1 0.039914 0.721166 0.211887 1\n As As7 1 0.460086 0.778834 0.288113 1\n As As8 1 0.960086 0.278834 0.211887 1\n As As9 1 0.509624 0.214651 0.452912 1\n As As10 1 0.034916 0.723183 0.383929 1\n As As11 1 0.490376 0.785349 0.452912 1\n As As12 1 0.965084 0.276817 0.383929 1\n", "surface_energy": 0.5961454020358985, "surface_energy_EV_PER_ANG2": 0.03720847108360508, "tasks": { "OUC": 1843, "slab": 1964 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.79229856\n_cell_length_b 10.09804701\n_cell_length_c 22.88248822\n_cell_angle_alpha 79.23838642\n_cell_angle_beta 89.94218944\n_cell_angle_gamma 89.96678818\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As54\n_cell_volume 2449.89934705\n_cell_formula_units_Z 54\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.106687 0.555536 0.027793 1\n As As2 1 0.106737 0.222254 0.138856 1\n As As3 1 0.106777 0.888791 0.083372 1\n As As4 1 0.893263 0.777746 0.009272 1\n As As5 1 0.893313 0.444464 0.120335 1\n As As6 1 0.893223 0.111209 0.064756 1\n As As7 1 0.773513 0.666678 0.101888 1\n As As8 1 0.773510 0.333502 0.046222 1\n As As9 1 0.773549 0.000061 0.157380 1\n As As10 1 0.559979 0.555406 0.027771 1\n As As11 1 0.559687 0.222194 0.138876 1\n As As12 1 0.560004 0.888924 0.083342 1\n As As13 1 0.440313 0.777806 0.009252 1\n As As14 1 0.440021 0.444594 0.120357 1\n As As15 1 0.439996 0.111076 0.064786 1\n As As16 1 0.226490 0.666498 0.101906 1\n As As17 1 0.226487 0.333322 0.046240 1\n As As18 1 0.226451 0.999939 0.157415 1\n As As19 1 0.106687 0.555536 0.194459 1\n As As20 1 0.106737 0.222254 0.305523 1\n As As21 1 0.106777 0.888791 0.250039 1\n As As22 1 0.893263 0.777746 0.175939 1\n As As23 1 0.893313 0.444464 0.287002 1\n As As24 1 0.893223 0.111209 0.231422 1\n As As25 1 0.773513 0.666678 0.268554 1\n As As26 1 0.773510 0.333502 0.212889 1\n As As27 1 0.773549 0.000061 0.324046 1\n As As28 1 0.559979 0.555406 0.194437 1\n As As29 1 0.559687 0.222194 0.305543 1\n As As30 1 0.560004 0.888924 0.250009 1\n As As31 1 0.440313 0.777806 0.175918 1\n As As32 1 0.440021 0.444594 0.287024 1\n As As33 1 0.439996 0.111076 0.231453 1\n As As34 1 0.226490 0.666498 0.268573 1\n As As35 1 0.226487 0.333322 0.212907 1\n As As36 1 0.226451 0.999939 0.324082 1\n As As37 1 0.106687 0.555536 0.361126 1\n As As38 1 0.106737 0.222254 0.472189 1\n As As39 1 0.106777 0.888791 0.416706 1\n As As40 1 0.893263 0.777746 0.342605 1\n As As41 1 0.893313 0.444464 0.453669 1\n As As42 1 0.893223 0.111209 0.398089 1\n As As43 1 0.773513 0.666678 0.435221 1\n As As44 1 0.773510 0.333502 0.379555 1\n As As45 1 0.773549 0.000061 0.490713 1\n As As46 1 0.559979 0.555406 0.361104 1\n As As47 1 0.559687 0.222194 0.472210 1\n As As48 1 0.560004 0.888924 0.416675 1\n As As49 1 0.440313 0.777806 0.342585 1\n As As50 1 0.440021 0.444594 0.453691 1\n As As51 1 0.439996 0.111076 0.398119 1\n As As52 1 0.226490 0.666498 0.435239 1\n As As53 1 0.226487 0.333322 0.379574 1\n As As54 1 0.226451 0.999939 0.490748 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.79229856\n_cell_length_b 10.09804701\n_cell_length_c 22.88248822\n_cell_angle_alpha 79.23838642\n_cell_angle_beta 89.94218944\n_cell_angle_gamma 89.96678818\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As54\n_cell_volume 2449.89934705\n_cell_formula_units_Z 54\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.144439 0.578509 0.011505 1\n As As2 1 0.076980 0.218494 0.122082 1\n As As3 1 0.126977 0.890637 0.048098 1\n As As4 1 0.958357 0.731060 0.019663 1\n As As5 1 0.868610 0.425791 0.123484 1\n As As6 1 0.899943 0.112108 0.071230 1\n As As7 1 0.784092 0.661222 0.094629 1\n As As8 1 0.753736 0.312032 0.053921 1\n As As9 1 0.782582 0.996156 0.160916 1\n As As10 1 0.588516 0.592565 0.029661 1\n As As11 1 0.572133 0.230943 0.127488 1\n As As12 1 0.548843 0.901682 0.093272 1\n As As13 1 0.444020 0.786556 0.020970 1\n As As14 1 0.457066 0.454789 0.106485 1\n As As15 1 0.435615 0.112585 0.065658 1\n As As16 1 0.256682 0.687498 0.087377 1\n As As17 1 0.190777 0.337393 0.034951 1\n As As18 1 0.205727 0.004514 0.133185 1\n As As19 1 0.124501 0.561339 0.192550 1\n As As20 1 0.121479 0.224592 0.303437 1\n As As21 1 0.108144 0.896557 0.233956 1\n As As22 1 0.905113 0.783574 0.178321 1\n As As23 1 0.906309 0.452437 0.278307 1\n As As24 1 0.889091 0.110745 0.237635 1\n As As25 1 0.776900 0.665951 0.262354 1\n As As26 1 0.759651 0.324243 0.221730 1\n As As27 1 0.760718 0.992716 0.321469 1\n As As28 1 0.544682 0.553057 0.196150 1\n As As29 1 0.542362 0.217155 0.307390 1\n As As30 1 0.559553 0.881446 0.265990 1\n As As31 1 0.426869 0.770546 0.187230 1\n As As32 1 0.417599 0.430854 0.281390 1\n As As33 1 0.440567 0.095719 0.238826 1\n As As34 1 0.226639 0.682247 0.261117 1\n As As35 1 0.249200 0.347623 0.218554 1\n As As36 1 0.239923 0.006976 0.312329 1\n As As37 1 0.093673 0.546615 0.372582 1\n As As38 1 0.076889 0.184068 0.470099 1\n As As39 1 0.118665 0.875409 0.406520 1\n As As40 1 0.884152 0.780884 0.338763 1\n As As41 1 0.912873 0.465034 0.446154 1\n As As42 1 0.882109 0.116087 0.405424 1\n As As43 1 0.767682 0.665656 0.428910 1\n As As44 1 0.797523 0.351375 0.376590 1\n As As45 1 0.708338 0.047933 0.480767 1\n As As46 1 0.590787 0.560084 0.378088 1\n As As47 1 0.521924 0.200552 0.488688 1\n As As48 1 0.539919 0.888754 0.452107 1\n As As49 1 0.462610 0.774401 0.366881 1\n As As50 1 0.476869 0.441990 0.465343 1\n As As51 1 0.410176 0.091713 0.412705 1\n As As52 1 0.230654 0.663936 0.434569 1\n As As53 1 0.207978 0.322215 0.393144 1\n As As54 1 0.222785 0.990987 0.478808 1\n", "surface_energy": 0.5429999515784706, "surface_energy_EV_PER_ANG2": 0.033891392817435216, "tasks": { "OUC": 1849, "slab": 1978 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.80993158\n_cell_length_b 21.89772620\n_cell_length_c 26.47450833\n_cell_angle_alpha 98.60752090\n_cell_angle_beta 90.06321239\n_cell_angle_gamma 85.02757579\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As46\n_cell_volume 2175.4830644\n_cell_formula_units_Z 46\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.351327 0.375372 0.294684 1\n As As2 1 0.159694 0.929646 0.360162 1\n As As3 1 0.826466 0.421021 0.420834 1\n As As4 1 0.982272 0.030704 0.327834 1\n As As5 1 0.747003 0.569847 0.377964 1\n As As6 1 0.438424 0.050535 0.474688 1\n As As7 1 0.907053 0.116913 0.515395 1\n As As8 1 0.740960 0.646063 0.317631 1\n As As9 1 0.449430 0.095419 0.370956 1\n As As10 1 0.229417 0.614601 0.436621 1\n As As11 1 0.420822 0.162052 0.298027 1\n As As12 1 0.242636 0.724323 0.353245 1\n As As13 1 0.898781 0.200419 0.429397 1\n As As14 1 0.638103 0.726041 0.481740 1\n As As15 1 0.888854 0.233143 0.334507 1\n As As16 1 0.607773 0.798068 0.418043 1\n As As17 1 0.365341 0.268398 0.464361 1\n As As18 1 0.325310 0.789575 0.284293 1\n As As19 1 0.885611 0.305541 0.261798 1\n As As20 1 0.796565 0.869111 0.295421 1\n As As21 1 0.361854 0.349505 0.386555 1\n As As22 1 0.101024 0.885966 0.447707 1\n As As23 1 0.316997 0.449412 0.546749 1\n As As24 1 0.001538 0.932535 0.643389 1\n As As25 1 0.768432 0.469676 0.691991 1\n As As26 1 0.543712 0.945851 0.507793 1\n As As27 1 0.925345 0.077694 0.601831 1\n As As28 1 0.580149 0.570016 0.659115 1\n As As29 1 0.398679 0.124530 0.727434 1\n As As30 1 0.204824 0.554200 0.512866 1\n As As31 1 0.864647 0.194590 0.759840 1\n As As32 1 0.650509 0.613965 0.572392 1\n As As33 1 0.389875 0.148985 0.635493 1\n As As34 1 0.945165 0.629836 0.723859 1\n As As35 1 0.382278 0.229939 0.557120 1\n As As36 1 0.147857 0.703136 0.601974 1\n As As37 1 0.864169 0.266479 0.686345 1\n As As38 1 0.418209 0.709580 0.735698 1\n As As39 1 0.848773 0.298063 0.591660 1\n As As40 1 0.506968 0.775985 0.667741 1\n As As41 1 0.331556 0.338534 0.721790 1\n As As42 1 0.115708 0.774880 0.538101 1\n As As43 1 0.848174 0.382483 0.507133 1\n As As44 1 0.518606 0.887396 0.584966 1\n As As45 1 0.301111 0.404805 0.648993 1\n As As46 1 0.011995 0.855171 0.703024 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.80993158\n_cell_length_b 21.89772620\n_cell_length_c 26.47450833\n_cell_angle_alpha 98.60752090\n_cell_angle_beta 90.06321239\n_cell_angle_gamma 85.02757579\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As46\n_cell_volume 2175.4830644\n_cell_formula_units_Z 46\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.339705 0.330351 0.274954 1\n As As2 1 0.176790 0.903754 0.359333 1\n As As3 1 0.817207 0.397076 0.394951 1\n As As4 1 0.971355 0.005830 0.332568 1\n As As5 1 0.814471 0.559630 0.373742 1\n As As6 1 0.430540 0.048969 0.493718 1\n As As7 1 0.901778 0.117919 0.532020 1\n As As8 1 0.805150 0.633146 0.310112 1\n As As9 1 0.438203 0.071308 0.375736 1\n As As10 1 0.292670 0.610094 0.428951 1\n As As11 1 0.426823 0.130158 0.299733 1\n As As12 1 0.301589 0.707623 0.346100 1\n As As13 1 0.905612 0.184048 0.434207 1\n As As14 1 0.635606 0.723004 0.483824 1\n As As15 1 0.892605 0.202941 0.332785 1\n As As16 1 0.625279 0.789958 0.415930 1\n As As17 1 0.369971 0.256876 0.460458 1\n As As18 1 0.370772 0.766336 0.272734 1\n As As19 1 0.875223 0.256795 0.249901 1\n As As20 1 0.840579 0.845022 0.287826 1\n As As21 1 0.352747 0.321176 0.370972 1\n As As22 1 0.114187 0.870891 0.448243 1\n As As23 1 0.316051 0.451530 0.526864 1\n As As24 1 0.938508 0.939796 0.646090 1\n As As25 1 0.780853 0.494028 0.688755 1\n As As26 1 0.537573 0.940310 0.513372 1\n As As27 1 0.931373 0.102881 0.625553 1\n As As28 1 0.574933 0.596328 0.662327 1\n As As29 1 0.410180 0.169453 0.745825 1\n As As30 1 0.210589 0.559913 0.506905 1\n As As31 1 0.874812 0.243028 0.770886 1\n As As32 1 0.632900 0.629147 0.573177 1\n As As33 1 0.396361 0.178725 0.649794 1\n As As34 1 0.911852 0.655412 0.733554 1\n As As35 1 0.379105 0.243367 0.560424 1\n As As36 1 0.121795 0.709885 0.605295 1\n As As37 1 0.858615 0.296797 0.687909 1\n As As38 1 0.381550 0.734112 0.748349 1\n As As39 1 0.843442 0.316212 0.586607 1\n As As40 1 0.449273 0.792462 0.674786 1\n As As41 1 0.324748 0.369500 0.721127 1\n As As42 1 0.111674 0.776868 0.537333 1\n As As43 1 0.845031 0.382492 0.488582 1\n As As44 1 0.460636 0.889079 0.591024 1\n As As45 1 0.313948 0.428659 0.645414 1\n As As46 1 0.945337 0.867114 0.710413 1\n", "surface_energy": 0.528739117159168, "surface_energy_EV_PER_ANG2": 0.033001301501949826, "tasks": { "OUC": 1852, "slab": 2731 } }, { "area_fraction": 0.32845918362954274, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.60440500\n_cell_length_b 21.89226223\n_cell_length_c 22.91486041\n_cell_angle_alpha 95.00553335\n_cell_angle_beta 90.02157059\n_cell_angle_gamma 81.38235014\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As72\n_cell_volume 3262.98490317\n_cell_formula_units_Z 72\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.693446 0.946660 0.398341 1\n As As2 1 0.943446 0.446660 0.356675 1\n As As3 1 0.443446 0.446660 0.273341 1\n As As4 1 0.193446 0.946660 0.315008 1\n As As5 1 0.556554 0.553340 0.365548 1\n As As6 1 0.806554 0.053340 0.323881 1\n As As7 1 0.306554 0.053340 0.407214 1\n As As8 1 0.056554 0.553340 0.282214 1\n As As9 1 0.693453 0.613326 0.287229 1\n As As10 1 0.943453 0.113326 0.412229 1\n As As11 1 0.443453 0.113326 0.328895 1\n As As12 1 0.193453 0.613326 0.370562 1\n As As13 1 0.806523 0.720002 0.379436 1\n As As14 1 0.056523 0.220002 0.337769 1\n As As15 1 0.556523 0.220002 0.254436 1\n As As16 1 0.306523 0.720002 0.296102 1\n As As17 1 0.443477 0.779998 0.384453 1\n As As18 1 0.693477 0.279998 0.342787 1\n As As19 1 0.193477 0.279998 0.259453 1\n As As20 1 0.943477 0.779998 0.301120 1\n As As21 1 0.556547 0.886674 0.309993 1\n As As22 1 0.806547 0.386674 0.268327 1\n As As23 1 0.306547 0.386674 0.351660 1\n As As24 1 0.056547 0.886674 0.393327 1\n As As25 1 0.693446 0.946660 0.565008 1\n As As26 1 0.943446 0.446660 0.523341 1\n As As27 1 0.443446 0.446660 0.440008 1\n As As28 1 0.193446 0.946660 0.481675 1\n As As29 1 0.556554 0.553340 0.532214 1\n As As30 1 0.806554 0.053340 0.490548 1\n As As31 1 0.306554 0.053340 0.573881 1\n As As32 1 0.056554 0.553340 0.448881 1\n As As33 1 0.693453 0.613326 0.453895 1\n As As34 1 0.943453 0.113326 0.578895 1\n As As35 1 0.443453 0.113326 0.495562 1\n As As36 1 0.193453 0.613326 0.537229 1\n As As37 1 0.806523 0.720002 0.546102 1\n As As38 1 0.056523 0.220002 0.504436 1\n As As39 1 0.556523 0.220002 0.421102 1\n As As40 1 0.306523 0.720002 0.462769 1\n As As41 1 0.443477 0.779998 0.551120 1\n As As42 1 0.693477 0.279998 0.509453 1\n As As43 1 0.193477 0.279998 0.426120 1\n As As44 1 0.943477 0.779998 0.467787 1\n As As45 1 0.556547 0.886674 0.476660 1\n As As46 1 0.806547 0.386674 0.434993 1\n As As47 1 0.306547 0.386674 0.518327 1\n As As48 1 0.056547 0.886674 0.559993 1\n As As49 1 0.693446 0.946660 0.731675 1\n As As50 1 0.943446 0.446660 0.690008 1\n As As51 1 0.443446 0.446660 0.606674 1\n As As52 1 0.193446 0.946660 0.648341 1\n As As53 1 0.556554 0.553340 0.698881 1\n As As54 1 0.806554 0.053340 0.657214 1\n As As55 1 0.306554 0.053340 0.740548 1\n As As56 1 0.056554 0.553340 0.615548 1\n As As57 1 0.693453 0.613326 0.620562 1\n As As58 1 0.943453 0.113326 0.745562 1\n As As59 1 0.443453 0.113326 0.662229 1\n As As60 1 0.193453 0.613326 0.703896 1\n As As61 1 0.806523 0.720002 0.712769 1\n As As62 1 0.056523 0.220002 0.671102 1\n As As63 1 0.556523 0.220002 0.587769 1\n As As64 1 0.306523 0.720002 0.629436 1\n As As65 1 0.443477 0.779998 0.717787 1\n As As66 1 0.693477 0.279998 0.676120 1\n As As67 1 0.193477 0.279998 0.592787 1\n As As68 1 0.943477 0.779998 0.634453 1\n As As69 1 0.556547 0.886674 0.643327 1\n As As70 1 0.806547 0.386674 0.601660 1\n As As71 1 0.306547 0.386674 0.684993 1\n As As72 1 0.056547 0.886674 0.726660 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.60440500\n_cell_length_b 21.89226223\n_cell_length_c 22.91486041\n_cell_angle_alpha 95.00553335\n_cell_angle_beta 90.02157059\n_cell_angle_gamma 81.38235014\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As72\n_cell_volume 3262.98490317\n_cell_formula_units_Z 72\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.665795 0.951307 0.398619 1\n As As2 1 0.952595 0.472202 0.343451 1\n As As3 1 0.452305 0.470953 0.267945 1\n As As4 1 0.183420 0.950080 0.321209 1\n As As5 1 0.530330 0.559791 0.342511 1\n As As6 1 0.742365 0.037578 0.335998 1\n As As7 1 0.252590 0.039821 0.409711 1\n As As8 1 0.023156 0.561946 0.276330 1\n As As9 1 0.685087 0.626383 0.277838 1\n As As10 1 0.886510 0.093188 0.422858 1\n As As11 1 0.392646 0.103894 0.335567 1\n As As12 1 0.188181 0.628427 0.349517 1\n As As13 1 0.762816 0.716647 0.354638 1\n As As14 1 0.061464 0.258375 0.330106 1\n As As15 1 0.574085 0.244965 0.288727 1\n As As16 1 0.257107 0.720493 0.288960 1\n As As17 1 0.426017 0.788235 0.363983 1\n As As18 1 0.735063 0.330840 0.342780 1\n As As19 1 0.254931 0.316702 0.268269 1\n As As20 1 0.924433 0.783812 0.295973 1\n As As21 1 0.510534 0.883498 0.314136 1\n As As22 1 0.796383 0.403576 0.266944 1\n As As23 1 0.307177 0.410006 0.340232 1\n As As24 1 0.015906 0.884481 0.383525 1\n As As25 1 0.648087 0.922776 0.557243 1\n As As26 1 0.007344 0.475725 0.520153 1\n As As27 1 0.504842 0.472957 0.450709 1\n As As28 1 0.154540 0.924954 0.483651 1\n As As29 1 0.571845 0.560081 0.529099 1\n As As30 1 0.751224 0.027507 0.500332 1\n As As31 1 0.251579 0.047567 0.578756 1\n As As32 1 0.067862 0.561116 0.453640 1\n As As33 1 0.717316 0.624243 0.460077 1\n As As34 1 0.969348 0.133756 0.613221 1\n As As35 1 0.425439 0.096314 0.502634 1\n As As36 1 0.221584 0.624214 0.532958 1\n As As37 1 0.782771 0.709076 0.539944 1\n As As38 1 0.074730 0.237052 0.497348 1\n As As39 1 0.530637 0.199564 0.386715 1\n As As40 1 0.278428 0.709122 0.467076 1\n As As41 1 0.432289 0.772193 0.546416 1\n As As42 1 0.748881 0.305862 0.499660 1\n As As43 1 0.248582 0.285779 0.421208 1\n As As44 1 0.928157 0.773245 0.470921 1\n As As45 1 0.492613 0.857587 0.479867 1\n As As46 1 0.851803 0.410557 0.442755 1\n As As47 1 0.345414 0.408369 0.516346 1\n As As48 1 0.995091 0.860382 0.549291 1\n As As49 1 0.703526 0.929768 0.733066 1\n As As50 1 0.989471 0.449842 0.685830 1\n As As51 1 0.484092 0.448852 0.616472 1\n As As52 1 0.192807 0.923342 0.659746 1\n As As53 1 0.575540 0.549509 0.704024 1\n As As54 1 0.764930 0.002481 0.657226 1\n As As55 1 0.245103 0.016652 0.731715 1\n As As56 1 0.073930 0.545101 0.636017 1\n As As57 1 0.737126 0.616709 0.645375 1\n As As58 1 0.925908 0.088376 0.711236 1\n As As59 1 0.438577 0.074973 0.669869 1\n As As60 1 0.242887 0.612834 0.711062 1\n As As61 1 0.814924 0.706941 0.722178 1\n As As62 1 0.107342 0.229413 0.664396 1\n As As63 1 0.613485 0.240129 0.577120 1\n As As64 1 0.311811 0.704909 0.650542 1\n As As65 1 0.476844 0.771408 0.723735 1\n As As66 1 0.757616 0.295718 0.663981 1\n As As67 1 0.247410 0.293513 0.590273 1\n As As68 1 0.969605 0.773534 0.657518 1\n As As69 1 0.547375 0.861119 0.656553 1\n As As70 1 0.834180 0.381983 0.601366 1\n As As71 1 0.316547 0.383288 0.678802 1\n As As72 1 0.047660 0.862405 0.732050 1\n", "surface_energy": 0.41531200228750575, "surface_energy_EV_PER_ANG2": 0.025921737507350988, "tasks": { "OUC": 1844, "slab": 2560 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22203001\n_cell_length_b 8.71675349\n_cell_length_c 22.64351349\n_cell_angle_alpha 80.57935223\n_cell_angle_beta 87.55201005\n_cell_angle_gamma 83.62967367\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As18\n_cell_volume 816.764295325\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.195037 0.611398 0.904066 1\n As As2 1 0.528371 0.000287 0.848511 1\n As As3 1 0.861704 0.222509 0.959622 1\n As As4 1 0.138296 0.888602 0.929267 1\n As As5 1 0.471629 0.277491 0.873711 1\n As As6 1 0.804963 0.499713 0.984822 1\n As As7 1 0.195037 0.778065 0.737400 1\n As As8 1 0.528371 0.166954 0.681844 1\n As As9 1 0.861704 0.389176 0.792955 1\n As As10 1 0.138296 0.055268 0.762600 1\n As As11 1 0.471629 0.444157 0.707045 1\n As As12 1 0.804963 0.666380 0.818156 1\n As As13 1 0.195037 0.944732 0.570733 1\n As As14 1 0.528371 0.333620 0.515178 1\n As As15 1 0.861704 0.555843 0.626289 1\n As As16 1 0.138296 0.221935 0.595934 1\n As As17 1 0.471629 0.610824 0.540378 1\n As As18 1 0.804963 0.833046 0.651489 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22203001\n_cell_length_b 8.71675349\n_cell_length_c 22.64351349\n_cell_angle_alpha 80.57935223\n_cell_angle_beta 87.55201005\n_cell_angle_gamma 83.62967367\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As18\n_cell_volume 816.764295325\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.142179 0.646174 0.911609 1\n As As2 1 0.422082 0.010799 0.868877 1\n As As3 1 0.802579 0.272974 0.958345 1\n As As4 1 0.002527 0.909104 0.937421 1\n As As5 1 0.283316 0.290358 0.887412 1\n As As6 1 0.713014 0.538129 0.977732 1\n As As7 1 0.239740 0.785695 0.736842 1\n As As8 1 0.508330 0.156317 0.692902 1\n As As9 1 0.938149 0.403366 0.787529 1\n As As10 1 0.096428 0.047678 0.763046 1\n As As11 1 0.393210 0.430244 0.712668 1\n As As12 1 0.826453 0.677762 0.806949 1\n As As13 1 0.332227 0.924185 0.562557 1\n As As14 1 0.619194 0.295064 0.522097 1\n As As15 1 0.047955 0.542732 0.612767 1\n As As16 1 0.191382 0.186954 0.588394 1\n As As17 1 0.528722 0.559908 0.541748 1\n As As18 1 0.912515 0.822556 0.631106 1\n", "surface_energy": 0.48163893199771685, "surface_energy_EV_PER_ANG2": 0.03006153903523073, "tasks": { "OUC": 1847, "slab": 1972 } }, { "area_fraction": 0.6715408163704573, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81628459\n_cell_length_b 3.81628459\n_cell_length_c 21.54973000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99997562\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As6\n_cell_volume 271.802896004\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.333333 0.666667 0.446703 1\n As As2 1 0.666667 0.333333 0.053297 1\n As As3 1 0.000000 0.000000 0.113370 1\n As As4 1 0.333333 0.666667 0.219963 1\n As As5 1 0.666667 0.333333 0.280037 1\n As As6 1 0.000000 0.000000 0.386630 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81628459\n_cell_length_b 3.81628459\n_cell_length_c 21.54973000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99997562\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As6\n_cell_volume 271.802896004\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.333333 0.666667 0.447159 1\n As As2 1 0.666667 0.333333 0.052841 1\n As As3 1 0.000000 0.000000 0.113802 1\n As As4 1 0.333333 0.666667 0.219931 1\n As As5 1 0.666667 0.333333 0.280069 1\n As As6 1 0.000000 0.000000 0.386198 1\n", "surface_energy": 0.0983402381567913, "surface_energy_EV_PER_ANG2": 0.006137915171895369, "tasks": { "OUC": 1851, "slab": 1968 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81486531\n_cell_length_b 13.20416135\n_cell_length_c 45.18832462\n_cell_angle_alpha 92.75822913\n_cell_angle_beta 89.85684854\n_cell_angle_gamma 73.32930488\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As43\n_cell_volume 2177.71683791\n_cell_formula_units_Z 43\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.495687 0.503304 0.434534 1\n As As2 1 0.995687 0.003304 0.684534 1\n As As3 1 0.872159 0.628210 0.372069 1\n As As4 1 0.372159 0.128210 0.622069 1\n As As5 1 0.622159 0.878210 0.747069 1\n As As6 1 0.122159 0.378210 0.497069 1\n As As7 1 0.245687 0.753304 0.309534 1\n As As8 1 0.745687 0.253304 0.559534 1\n As As9 1 0.627841 0.871790 0.357098 1\n As As10 1 0.127841 0.371790 0.607098 1\n As As11 1 0.504313 0.496696 0.544633 1\n As As12 1 0.254313 0.746696 0.419633 1\n As As13 1 0.754313 0.246696 0.669633 1\n As As14 1 0.877841 0.621790 0.482098 1\n As As15 1 0.377841 0.121790 0.732098 1\n As As16 1 0.455492 0.044877 0.330402 1\n As As17 1 0.955492 0.544877 0.580402 1\n As As18 1 0.329020 0.669970 0.517867 1\n As As19 1 0.079020 0.919970 0.392867 1\n As As20 1 0.579020 0.419970 0.642867 1\n As As21 1 0.705492 0.794877 0.455402 1\n As As22 1 0.205492 0.294877 0.705402 1\n As As23 1 0.837641 0.163364 0.377967 1\n As As24 1 0.337641 0.663364 0.627967 1\n As As25 1 0.211180 0.288456 0.315431 1\n As As26 1 0.711180 0.788456 0.565431 1\n As As27 1 0.461179 0.038456 0.440431 1\n As As28 1 0.961179 0.538456 0.690431 1\n As As29 1 0.087641 0.913364 0.502967 1\n As As30 1 0.288820 0.211544 0.413736 1\n As As31 1 0.788820 0.711544 0.663736 1\n As As32 1 0.662359 0.336636 0.351200 1\n As As33 1 0.162359 0.836636 0.601200 1\n As As34 1 0.912359 0.086636 0.476200 1\n As As35 1 0.412359 0.586636 0.726200 1\n As As36 1 0.538820 0.961544 0.538736 1\n As As37 1 0.044508 0.455123 0.398765 1\n As As38 1 0.544508 0.955123 0.648765 1\n As As39 1 0.420980 0.580030 0.336299 1\n As As40 1 0.920980 0.080030 0.586299 1\n As As41 1 0.670980 0.330030 0.461299 1\n As As42 1 0.170980 0.830030 0.711299 1\n As As43 1 0.294508 0.205123 0.523765 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81486531\n_cell_length_b 13.20416135\n_cell_length_c 45.18832462\n_cell_angle_alpha 92.75822913\n_cell_angle_beta 89.85684854\n_cell_angle_gamma 73.32930488\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As43\n_cell_volume 2177.71683791\n_cell_formula_units_Z 43\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.506089 0.497096 0.433239 1\n As As2 1 0.972242 0.023510 0.679937 1\n As As3 1 0.867361 0.635762 0.375799 1\n As As4 1 0.360391 0.137330 0.618811 1\n As As5 1 0.572867 0.919657 0.747290 1\n As As6 1 0.129826 0.373204 0.494608 1\n As As7 1 0.219640 0.784741 0.320191 1\n As As8 1 0.748681 0.252440 0.556502 1\n As As9 1 0.624284 0.880293 0.350671 1\n As As10 1 0.120659 0.376883 0.610593 1\n As As11 1 0.505836 0.493310 0.545928 1\n As As12 1 0.251163 0.751196 0.421724 1\n As As13 1 0.763713 0.232173 0.672755 1\n As As14 1 0.885400 0.616364 0.483015 1\n As As15 1 0.377405 0.117067 0.746489 1\n As As16 1 0.501182 0.005281 0.308348 1\n As As17 1 0.951291 0.547497 0.580923 1\n As As18 1 0.336218 0.665058 0.518670 1\n As As19 1 0.078207 0.924521 0.397919 1\n As As20 1 0.572237 0.424777 0.645817 1\n As As21 1 0.710917 0.791234 0.458212 1\n As As22 1 0.235279 0.259809 0.709724 1\n As As23 1 0.862854 0.141973 0.377289 1\n As As24 1 0.330765 0.665371 0.630453 1\n As As25 1 0.307308 0.200447 0.311180 1\n As As26 1 0.714109 0.784763 0.565495 1\n As As27 1 0.478152 0.024229 0.436098 1\n As As28 1 0.906810 0.585419 0.699514 1\n As As29 1 0.086525 0.912616 0.502353 1\n As As30 1 0.302714 0.201559 0.411353 1\n As As31 1 0.763017 0.732487 0.663758 1\n As As32 1 0.723976 0.283529 0.341970 1\n As As33 1 0.163590 0.834986 0.600712 1\n As As34 1 0.921879 0.079626 0.474582 1\n As As35 1 0.332791 0.658826 0.731230 1\n As As36 1 0.539578 0.959066 0.538458 1\n As As37 1 0.050069 0.453378 0.396995 1\n As As38 1 0.530171 0.966056 0.646151 1\n As As39 1 0.400259 0.603160 0.339187 1\n As As40 1 0.915128 0.083237 0.583977 1\n As As41 1 0.681154 0.322112 0.459182 1\n As As42 1 0.140156 0.853103 0.714194 1\n As As43 1 0.303802 0.198157 0.520740 1\n", "surface_energy": 0.5819514286606011, "surface_energy_EV_PER_ANG2": 0.0363225529064413, "tasks": { "OUC": 1853, "slab": 2558 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82106221\n_cell_length_b 4.19809138\n_cell_length_c 25.29656505\n_cell_angle_alpha 90.67621943\n_cell_angle_beta 90.00000288\n_cell_angle_gamma 117.07105431\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As8\n_cell_volume 361.297903485\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.500491 0.500982 0.909136 1\n As As2 1 0.124509 0.749018 0.965864 1\n As As3 1 0.125491 0.750982 0.784136 1\n As As4 1 0.749509 0.999018 0.840864 1\n As As5 1 0.750491 0.000982 0.659136 1\n As As6 1 0.374509 0.249018 0.715864 1\n As As7 1 0.375491 0.250982 0.534136 1\n As As8 1 0.999509 0.499018 0.590864 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82106221\n_cell_length_b 4.19809138\n_cell_length_c 25.29656505\n_cell_angle_alpha 90.67621943\n_cell_angle_beta 90.00000288\n_cell_angle_gamma 117.07105431\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As8\n_cell_volume 361.297903485\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.544102 0.588204 0.925153 1\n As As2 1 0.195776 0.891552 0.973767 1\n As As3 1 0.128920 0.757840 0.790194 1\n As As4 1 0.772527 0.045055 0.840899 1\n As As5 1 0.727473 0.954945 0.659101 1\n As As6 1 0.371080 0.242160 0.709806 1\n As As7 1 0.304224 0.108448 0.526233 1\n As As8 1 0.955898 0.411796 0.574847 1\n", "surface_energy": 0.5471656038598196, "surface_energy_EV_PER_ANG2": 0.03415139239459474, "tasks": { "OUC": 1846, "slab": 1965 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.11035826\n_cell_length_b 11.41963310\n_cell_length_c 22.89560828\n_cell_angle_alpha 99.63583113\n_cell_angle_beta 79.12583828\n_cell_angle_gamma 75.24908011\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As54\n_cell_volume 2444.98544577\n_cell_formula_units_Z 54\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.813201 0.893406 0.006640 1\n As As2 1 0.146416 0.893365 0.062239 1\n As As3 1 0.479813 0.893472 0.117888 1\n As As4 1 0.853584 0.106635 0.104427 1\n As As5 1 0.186799 0.106594 0.160026 1\n As As6 1 0.520187 0.106528 0.048778 1\n As As7 1 0.924435 0.226651 0.025219 1\n As As8 1 0.257777 0.226591 0.080779 1\n As As9 1 0.591020 0.226589 0.136269 1\n As As10 1 0.964524 0.439996 0.122918 1\n As As11 1 0.297880 0.439926 0.011840 1\n As As12 1 0.631225 0.440029 0.067397 1\n As As13 1 0.702120 0.560074 0.154827 1\n As As14 1 0.035476 0.560004 0.043749 1\n As As15 1 0.368775 0.559971 0.099270 1\n As As16 1 0.742223 0.773409 0.085888 1\n As As17 1 0.075565 0.773349 0.141448 1\n As As18 1 0.408980 0.773411 0.030397 1\n As As19 1 0.813201 0.893406 0.173307 1\n As As20 1 0.146416 0.893365 0.228906 1\n As As21 1 0.479813 0.893472 0.284555 1\n As As22 1 0.853584 0.106635 0.271094 1\n As As23 1 0.186799 0.106594 0.326693 1\n As As24 1 0.520187 0.106528 0.215445 1\n As As25 1 0.924435 0.226651 0.191886 1\n As As26 1 0.257777 0.226591 0.247445 1\n As As27 1 0.591020 0.226589 0.302936 1\n As As28 1 0.964524 0.439996 0.289585 1\n As As29 1 0.297880 0.439926 0.178506 1\n As As30 1 0.631225 0.440029 0.234064 1\n As As31 1 0.702120 0.560074 0.321494 1\n As As32 1 0.035476 0.560004 0.210415 1\n As As33 1 0.368775 0.559971 0.265936 1\n As As34 1 0.742223 0.773409 0.252555 1\n As As35 1 0.075565 0.773349 0.308114 1\n As As36 1 0.408980 0.773411 0.197064 1\n As As37 1 0.813201 0.893406 0.339974 1\n As As38 1 0.146416 0.893365 0.395573 1\n As As39 1 0.479813 0.893472 0.451221 1\n As As40 1 0.853584 0.106635 0.437761 1\n As As41 1 0.186799 0.106594 0.493360 1\n As As42 1 0.520187 0.106528 0.382112 1\n As As43 1 0.924435 0.226651 0.358552 1\n As As44 1 0.257777 0.226591 0.414112 1\n As As45 1 0.591020 0.226589 0.469603 1\n As As46 1 0.964524 0.439996 0.456251 1\n As As47 1 0.297880 0.439926 0.345173 1\n As As48 1 0.631225 0.440029 0.400730 1\n As As49 1 0.702120 0.560074 0.488160 1\n As As50 1 0.035476 0.560004 0.377082 1\n As As51 1 0.368775 0.559971 0.432603 1\n As As52 1 0.742223 0.773409 0.419221 1\n As As53 1 0.075565 0.773349 0.474781 1\n As As54 1 0.408980 0.773411 0.363730 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.11035826\n_cell_length_b 11.41963310\n_cell_length_c 22.89560828\n_cell_angle_alpha 99.63583113\n_cell_angle_beta 79.12583828\n_cell_angle_gamma 75.24908011\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As54\n_cell_volume 2444.98544577\n_cell_formula_units_Z 54\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.837691 0.965327 0.006315 1\n As As2 1 0.167418 0.944376 0.083164 1\n As As3 1 0.512666 0.980863 0.110725 1\n As As4 1 0.875447 0.125216 0.089027 1\n As As5 1 0.184596 0.142762 0.156240 1\n As As6 1 0.579605 0.091412 0.027408 1\n As As7 1 0.983197 0.258792 0.028867 1\n As As8 1 0.225013 0.201635 0.049308 1\n As As9 1 0.614432 0.242786 0.113942 1\n As As10 1 0.942167 0.441336 0.115910 1\n As As11 1 0.265114 0.405029 0.023981 1\n As As12 1 0.613669 0.421414 0.064407 1\n As As13 1 0.681847 0.556125 0.147451 1\n As As14 1 0.034007 0.548203 0.039688 1\n As As15 1 0.357737 0.531746 0.106238 1\n As As16 1 0.759016 0.832690 0.075421 1\n As As17 1 0.073389 0.785606 0.130234 1\n As As18 1 0.410422 0.813129 0.074532 1\n As As19 1 0.825336 0.918951 0.169686 1\n As As20 1 0.140153 0.869410 0.226219 1\n As As21 1 0.490175 0.897900 0.263184 1\n As As22 1 0.859872 0.130609 0.273785 1\n As As23 1 0.174641 0.081016 0.330310 1\n As As24 1 0.509766 0.102006 0.236796 1\n As As25 1 0.926674 0.261708 0.200523 1\n As As26 1 0.259811 0.223634 0.270981 1\n As As27 1 0.604346 0.243038 0.320602 1\n As As28 1 0.957947 0.432913 0.282815 1\n As As29 1 0.295203 0.424858 0.189523 1\n As As30 1 0.629760 0.443085 0.231548 1\n As As31 1 0.704795 0.575104 0.310490 1\n As As32 1 0.042060 0.567103 0.217175 1\n As As33 1 0.370245 0.556909 0.268450 1\n As As34 1 0.740185 0.776336 0.229013 1\n As As35 1 0.073377 0.738282 0.299478 1\n As As36 1 0.395691 0.756971 0.179393 1\n As As37 1 0.815457 0.857223 0.343748 1\n As As38 1 0.124582 0.874795 0.410975 1\n As As39 1 0.420379 0.908637 0.472607 1\n As As40 1 0.832566 0.055636 0.416835 1\n As As41 1 0.162312 0.034701 0.493683 1\n As As42 1 0.487319 0.019140 0.389270 1\n As As43 1 0.926642 0.214391 0.369764 1\n As As44 1 0.240955 0.167319 0.424567 1\n As As45 1 0.589553 0.186877 0.425456 1\n As As46 1 0.965994 0.451842 0.460316 1\n As As47 1 0.318145 0.443884 0.352553 1\n As As48 1 0.642261 0.468184 0.393768 1\n As As49 1 0.734881 0.594976 0.476019 1\n As As50 1 0.057808 0.558714 0.384098 1\n As As51 1 0.386325 0.578571 0.435602 1\n As As52 1 0.774982 0.798353 0.450684 1\n As As53 1 0.016780 0.741254 0.471143 1\n As As54 1 0.385590 0.757221 0.386083 1\n", "surface_energy": 0.48147185066888815, "surface_energy_EV_PER_ANG2": 0.030051110638448498, "tasks": { "OUC": 1845, "slab": 2542 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.62068162\n_cell_length_b 11.40338451\n_cell_length_c 22.89448900\n_cell_angle_alpha 99.63131961\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 73.07593555\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As36\n_cell_volume 1628.1502782\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.720001 0.893477 0.157790 1\n As As2 1 0.220001 0.893477 0.074456 1\n As As3 1 0.779999 0.106523 0.092210 1\n As As4 1 0.279999 0.106523 0.008877 1\n As As5 1 0.886668 0.226811 0.018901 1\n As As6 1 0.386668 0.226811 0.102234 1\n As As7 1 0.946665 0.439856 0.119988 1\n As As8 1 0.446665 0.439856 0.036655 1\n As As9 1 0.553335 0.560144 0.130012 1\n As As10 1 0.053335 0.560144 0.046679 1\n As As11 1 0.613332 0.773189 0.064432 1\n As As12 1 0.113332 0.773189 0.147766 1\n As As13 1 0.720001 0.893477 0.324456 1\n As As14 1 0.220001 0.893477 0.241123 1\n As As15 1 0.779999 0.106523 0.258877 1\n As As16 1 0.279999 0.106523 0.175544 1\n As As17 1 0.886668 0.226811 0.185568 1\n As As18 1 0.386668 0.226811 0.268901 1\n As As19 1 0.946665 0.439856 0.286655 1\n As As20 1 0.446665 0.439856 0.203321 1\n As As21 1 0.553335 0.560144 0.296679 1\n As As22 1 0.053335 0.560144 0.213345 1\n As As23 1 0.613332 0.773189 0.231099 1\n As As24 1 0.113332 0.773189 0.314432 1\n As As25 1 0.720001 0.893477 0.491123 1\n As As26 1 0.220001 0.893477 0.407790 1\n As As27 1 0.779999 0.106523 0.425544 1\n As As28 1 0.279999 0.106523 0.342210 1\n As As29 1 0.886668 0.226811 0.352234 1\n As As30 1 0.386668 0.226811 0.435568 1\n As As31 1 0.946665 0.439856 0.453321 1\n As As32 1 0.446665 0.439856 0.369988 1\n As As33 1 0.553335 0.560144 0.463345 1\n As As34 1 0.053335 0.560144 0.380012 1\n As As35 1 0.613332 0.773189 0.397766 1\n As As36 1 0.113332 0.773189 0.481099 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.62068162\n_cell_length_b 11.40338451\n_cell_length_c 22.89448900\n_cell_angle_alpha 99.63131961\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 73.07593555\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As36\n_cell_volume 1628.1502782\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.761624 0.868132 0.153444 1\n As As2 1 0.259732 0.933788 0.075722 1\n As As3 1 0.788612 0.119069 0.090780 1\n As As4 1 0.308379 0.100710 0.019408 1\n As As5 1 0.947194 0.224113 0.024631 1\n As As6 1 0.425485 0.272224 0.100514 1\n As As7 1 0.950332 0.440582 0.113007 1\n As As8 1 0.456041 0.435242 0.039922 1\n As As9 1 0.575084 0.595046 0.121903 1\n As As10 1 0.089370 0.553504 0.045915 1\n As As11 1 0.622033 0.770289 0.065019 1\n As As12 1 0.118427 0.725458 0.141710 1\n As As13 1 0.713737 0.939301 0.325252 1\n As As14 1 0.228789 0.874722 0.231994 1\n As As15 1 0.771257 0.125286 0.267992 1\n As As16 1 0.286330 0.060713 0.174733 1\n As As17 1 0.932349 0.209066 0.183338 1\n As As18 1 0.402071 0.256445 0.271263 1\n As As19 1 0.925207 0.445636 0.289987 1\n As As20 1 0.440234 0.420842 0.205721 1\n As As21 1 0.559841 0.579143 0.294287 1\n As As22 1 0.074822 0.554362 0.210035 1\n As As23 1 0.597987 0.743543 0.228730 1\n As As24 1 0.067702 0.790932 0.316648 1\n As As25 1 0.691556 0.899359 0.480574 1\n As As26 1 0.211361 0.880956 0.409214 1\n As As27 1 0.740251 0.066267 0.424269 1\n As As28 1 0.238373 0.131844 0.346551 1\n As As29 1 0.881614 0.274482 0.358289 1\n As As30 1 0.377988 0.229717 0.434967 1\n As As31 1 0.910634 0.446436 0.454118 1\n As As32 1 0.424904 0.404955 0.378085 1\n As As33 1 0.543901 0.564735 0.460089 1\n As As34 1 0.049635 0.559370 0.387020 1\n As As35 1 0.574452 0.727764 0.399498 1\n As As36 1 0.052690 0.775965 0.475370 1\n", "surface_energy": 0.5245483277577453, "surface_energy_EV_PER_ANG2": 0.03273973298908738, "tasks": { "OUC": 1839, "slab": 1973 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.61522488\n_cell_length_b 11.40828131\n_cell_length_c 22.90731649\n_cell_angle_alpha 109.55181442\n_cell_angle_beta 90.00000924\n_cell_angle_gamma 89.98811935\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As36\n_cell_volume 1629.09463048\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.333232 0.106616 0.017769 1\n As As2 1 0.833232 0.106616 0.101103 1\n As As3 1 0.166768 0.893384 0.065564 1\n As As4 1 0.666768 0.893384 0.148897 1\n As As5 1 0.999899 0.773282 0.128880 1\n As As6 1 0.499899 0.773282 0.045547 1\n As As7 1 0.333434 0.560051 0.093342 1\n As As8 1 0.833434 0.560051 0.010009 1\n As As9 1 0.166566 0.439949 0.156658 1\n As As10 1 0.666566 0.439949 0.073325 1\n As As11 1 0.000101 0.226718 0.037786 1\n As As12 1 0.500101 0.226718 0.121120 1\n As As13 1 0.333232 0.106616 0.184436 1\n As As14 1 0.833232 0.106616 0.267769 1\n As As15 1 0.166768 0.893384 0.232231 1\n As As16 1 0.666768 0.893384 0.315564 1\n As As17 1 0.999899 0.773282 0.295547 1\n As As18 1 0.499899 0.773282 0.212214 1\n As As19 1 0.333434 0.560051 0.260009 1\n As As20 1 0.833434 0.560051 0.176675 1\n As As21 1 0.166566 0.439949 0.323325 1\n As As22 1 0.666566 0.439949 0.239991 1\n As As23 1 0.000101 0.226718 0.204453 1\n As As24 1 0.500101 0.226718 0.287786 1\n As As25 1 0.333232 0.106616 0.351103 1\n As As26 1 0.833232 0.106616 0.434436 1\n As As27 1 0.166768 0.893384 0.398897 1\n As As28 1 0.666768 0.893384 0.482231 1\n As As29 1 0.999899 0.773282 0.462214 1\n As As30 1 0.499899 0.773282 0.378880 1\n As As31 1 0.333434 0.560051 0.426675 1\n As As32 1 0.833434 0.560051 0.343342 1\n As As33 1 0.166566 0.439949 0.489991 1\n As As34 1 0.666566 0.439949 0.406658 1\n As As35 1 0.000101 0.226718 0.371120 1\n As As36 1 0.500101 0.226718 0.454453 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.61522488\n_cell_length_b 11.40828131\n_cell_length_c 22.90731649\n_cell_angle_alpha 109.55181442\n_cell_angle_beta 90.00000924\n_cell_angle_gamma 89.98811935\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As36\n_cell_volume 1629.09463048\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.294414 0.130251 0.023337 1\n As As2 1 0.814835 0.122278 0.096801 1\n As As3 1 0.190599 0.933785 0.065265 1\n As As4 1 0.663049 0.918089 0.153465 1\n As As5 1 0.002473 0.808930 0.123900 1\n As As6 1 0.538498 0.784889 0.043733 1\n As As7 1 0.366431 0.648202 0.099185 1\n As As8 1 0.855559 0.640990 0.030666 1\n As As9 1 0.171604 0.461595 0.150369 1\n As As10 1 0.677530 0.502622 0.076078 1\n As As11 1 0.010808 0.271082 0.059365 1\n As As12 1 0.478006 0.234560 0.120811 1\n As As13 1 0.301267 0.088128 0.168415 1\n As As14 1 0.829599 0.091933 0.261185 1\n As As15 1 0.170401 0.908067 0.238815 1\n As As16 1 0.698733 0.911872 0.331585 1\n As As17 1 0.020220 0.777793 0.298816 1\n As As18 1 0.491296 0.782452 0.206385 1\n As As19 1 0.327526 0.551898 0.260352 1\n As As20 1 0.839819 0.576949 0.182474 1\n As As21 1 0.160181 0.423051 0.317526 1\n As As22 1 0.672474 0.448102 0.239648 1\n As As23 1 0.979780 0.222207 0.201184 1\n As As24 1 0.508704 0.217548 0.293615 1\n As As25 1 0.336951 0.081911 0.346535 1\n As As26 1 0.809401 0.066215 0.434735 1\n As As27 1 0.185165 0.877722 0.403199 1\n As As28 1 0.705586 0.869749 0.476663 1\n As As29 1 0.989192 0.728918 0.440635 1\n As As30 1 0.521994 0.765440 0.379189 1\n As As31 1 0.322470 0.497378 0.423922 1\n As As32 1 0.828396 0.538405 0.349631 1\n As As33 1 0.144441 0.359010 0.469334 1\n As As34 1 0.633569 0.351798 0.400815 1\n As As35 1 0.997527 0.191070 0.376100 1\n As As36 1 0.461502 0.215111 0.456267 1\n", "surface_energy": 0.5691919603267487, "surface_energy_EV_PER_ANG2": 0.03552616949574826, "tasks": { "OUC": 1850, "slab": 1974 } } ], "weighted_surface_energy": 0.20245252503678174, "weighted_surface_energy_EV_PER_ANG2": 0.012636093305271035 }, { "e_above_hull": 0, "material_id": "mp-11698", "polymorph": 0, "pretty_formula": "Tb", "shape_factor": 5.311289396620365, "spacegroup": { "number": 166, "symbol": "R-3m" }, "surface_anisotropy": 0.0180841089597614, "surfaces": [ { "area_fraction": 0.034503210469951376, "initial_structure": "# generated using pymatgen\ndata_Tb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.22251400\n_cell_length_b 8.85593927\n_cell_length_c 21.54288300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.54444555\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb\n_chemical_formula_sum Tb18\n_cell_volume 1154.13027119\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.500000 0.000000 0.041667 1\n Tb Tb2 1 0.000000 0.000000 0.125000 1\n Tb Tb3 1 0.222173 0.666476 0.125000 1\n Tb Tb4 1 0.722173 0.666476 0.041667 1\n Tb Tb5 1 0.777827 0.333524 0.125000 1\n Tb Tb6 1 0.277827 0.333524 0.041667 1\n Tb Tb7 1 0.500000 0.000000 0.208333 1\n Tb Tb8 1 0.000000 0.000000 0.291667 1\n Tb Tb9 1 0.222173 0.666476 0.291667 1\n Tb Tb10 1 0.722173 0.666476 0.208333 1\n Tb Tb11 1 0.777827 0.333524 0.291667 1\n Tb Tb12 1 0.277827 0.333524 0.208333 1\n Tb Tb13 1 0.500000 0.000000 0.375000 1\n Tb Tb14 1 0.000000 0.000000 0.458333 1\n Tb Tb15 1 0.222173 0.666476 0.458333 1\n Tb Tb16 1 0.722173 0.666476 0.375000 1\n Tb Tb17 1 0.777827 0.333524 0.458333 1\n Tb Tb18 1 0.277827 0.333524 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Tb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.22251400\n_cell_length_b 8.85593927\n_cell_length_c 21.54288300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.54444555\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb\n_chemical_formula_sum Tb18\n_cell_volume 1154.13027119\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.500000 0.000000 0.045820 1\n Tb Tb2 1 0.000000 0.000000 0.128184 1\n Tb Tb3 1 0.231707 0.667327 0.127240 1\n Tb Tb4 1 0.746023 0.660568 0.043970 1\n Tb Tb5 1 0.768293 0.332673 0.127240 1\n Tb Tb6 1 0.253977 0.339432 0.043970 1\n Tb Tb7 1 0.500000 0.000000 0.206623 1\n Tb Tb8 1 0.000000 0.000000 0.293377 1\n Tb Tb9 1 0.228033 0.665286 0.293364 1\n Tb Tb10 1 0.728033 0.665286 0.206636 1\n Tb Tb11 1 0.771967 0.334714 0.293364 1\n Tb Tb12 1 0.271967 0.334714 0.206636 1\n Tb Tb13 1 0.500000 0.000000 0.371816 1\n Tb Tb14 1 0.000000 0.000000 0.454180 1\n Tb Tb15 1 0.246023 0.660568 0.456030 1\n Tb Tb16 1 0.731707 0.667327 0.372760 1\n Tb Tb17 1 0.753977 0.339432 0.456030 1\n Tb Tb18 1 0.268293 0.332673 0.372760 1\n", "surface_energy": 1.0226628846553896, "surface_energy_EV_PER_ANG2": 0.06382959969501674, "tasks": { "OUC": 1790, "slab": 1937 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 25.82708409\n_cell_length_b 9.50436338\n_cell_length_c 21.54686416\n_cell_angle_alpha 79.12059905\n_cell_angle_beta 89.99084273\n_cell_angle_gamma 89.99481082\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb\n_chemical_formula_sum Tb81\n_cell_volume 5194.0454146\n_cell_formula_units_Z 81\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.000000 0.666666 0.351852 1\n Tb Tb2 1 0.000000 0.333334 0.296297 1\n Tb Tb3 1 0.000000 0.000000 0.407407 1\n Tb Tb4 1 0.111189 0.555551 0.277779 1\n Tb Tb5 1 0.111190 0.222218 0.388890 1\n Tb Tb6 1 0.111189 0.888881 0.333335 1\n Tb Tb7 1 0.888810 0.777782 0.259258 1\n Tb Tb8 1 0.888811 0.444449 0.370369 1\n Tb Tb9 1 0.888810 0.111119 0.314813 1\n Tb Tb10 1 0.666667 0.777778 0.259259 1\n Tb Tb11 1 0.666667 0.444445 0.370370 1\n Tb Tb12 1 0.666667 0.111114 0.314814 1\n Tb Tb13 1 0.777856 0.666662 0.351853 1\n Tb Tb14 1 0.777856 0.333330 0.296298 1\n Tb Tb15 1 0.777856 0.999996 0.407409 1\n Tb Tb16 1 0.555477 0.555559 0.277777 1\n Tb Tb17 1 0.555476 0.222227 0.388888 1\n Tb Tb18 1 0.555477 0.888890 0.333333 1\n Tb Tb19 1 0.333333 0.555555 0.277778 1\n Tb Tb20 1 0.333333 0.222222 0.388889 1\n Tb Tb21 1 0.333333 0.888886 0.333334 1\n Tb Tb22 1 0.444523 0.777773 0.259261 1\n Tb Tb23 1 0.444523 0.444441 0.370371 1\n Tb Tb24 1 0.444523 0.111110 0.314815 1\n Tb Tb25 1 0.222144 0.666671 0.351850 1\n Tb Tb26 1 0.222144 0.333338 0.296295 1\n Tb Tb27 1 0.222143 0.000004 0.407406 1\n Tb Tb28 1 0.000000 0.666666 0.518518 1\n Tb Tb29 1 0.000000 0.333334 0.462963 1\n Tb Tb30 1 0.000000 0.000000 0.574074 1\n Tb Tb31 1 0.111189 0.555551 0.444446 1\n Tb Tb32 1 0.111190 0.222218 0.555557 1\n Tb Tb33 1 0.111189 0.888881 0.500002 1\n Tb Tb34 1 0.888810 0.777782 0.425925 1\n Tb Tb35 1 0.888811 0.444449 0.537035 1\n Tb Tb36 1 0.888810 0.111119 0.481480 1\n Tb Tb37 1 0.666667 0.777778 0.425926 1\n Tb Tb38 1 0.666667 0.444445 0.537037 1\n Tb Tb39 1 0.666667 0.111114 0.481481 1\n Tb Tb40 1 0.777856 0.666662 0.518520 1\n Tb Tb41 1 0.777856 0.333330 0.462964 1\n Tb Tb42 1 0.777856 0.999996 0.574075 1\n Tb Tb43 1 0.555477 0.555559 0.444444 1\n Tb Tb44 1 0.555476 0.222227 0.555554 1\n Tb Tb45 1 0.555477 0.888890 0.499999 1\n Tb Tb46 1 0.333333 0.555555 0.444445 1\n Tb Tb47 1 0.333333 0.222222 0.555556 1\n Tb Tb48 1 0.333333 0.888886 0.500001 1\n Tb Tb49 1 0.444523 0.777773 0.425927 1\n Tb Tb50 1 0.444523 0.444441 0.537038 1\n Tb Tb51 1 0.444523 0.111110 0.481482 1\n Tb Tb52 1 0.222144 0.666671 0.518517 1\n Tb Tb53 1 0.222144 0.333338 0.462962 1\n Tb Tb54 1 0.222143 0.000004 0.574073 1\n Tb Tb55 1 0.000000 0.666666 0.685185 1\n Tb Tb56 1 0.000000 0.333334 0.629630 1\n Tb Tb57 1 0.000000 0.000000 0.740741 1\n Tb Tb58 1 0.111189 0.555551 0.611113 1\n Tb Tb59 1 0.111190 0.222218 0.722223 1\n Tb Tb60 1 0.111189 0.888881 0.666669 1\n Tb Tb61 1 0.888810 0.777782 0.592591 1\n Tb Tb62 1 0.888811 0.444449 0.703702 1\n Tb Tb63 1 0.888810 0.111119 0.648146 1\n Tb Tb64 1 0.666667 0.777778 0.592593 1\n Tb Tb65 1 0.666667 0.444445 0.703703 1\n Tb Tb66 1 0.666667 0.111114 0.648147 1\n Tb Tb67 1 0.777856 0.666662 0.685186 1\n Tb Tb68 1 0.777856 0.333330 0.629631 1\n Tb Tb69 1 0.777856 0.999996 0.740742 1\n Tb Tb70 1 0.555477 0.555559 0.611110 1\n Tb Tb71 1 0.555476 0.222227 0.722221 1\n Tb Tb72 1 0.555477 0.888890 0.666666 1\n Tb Tb73 1 0.333333 0.555555 0.611112 1\n Tb Tb74 1 0.333333 0.222222 0.722222 1\n Tb Tb75 1 0.333333 0.888886 0.666667 1\n Tb Tb76 1 0.444523 0.777773 0.592594 1\n Tb Tb77 1 0.444523 0.444441 0.703704 1\n Tb Tb78 1 0.444523 0.111110 0.648149 1\n Tb Tb79 1 0.222144 0.666671 0.685184 1\n Tb Tb80 1 0.222144 0.333338 0.629629 1\n Tb Tb81 1 0.222143 0.000004 0.740740 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Tb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 25.82708409\n_cell_length_b 9.50436338\n_cell_length_c 21.54686416\n_cell_angle_alpha 79.12059905\n_cell_angle_beta 89.99084273\n_cell_angle_gamma 89.99481082\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb\n_chemical_formula_sum Tb81\n_cell_volume 5194.0454146\n_cell_formula_units_Z 81\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.999908 0.665636 0.352452 1\n Tb Tb2 1 0.995101 0.340826 0.300808 1\n Tb Tb3 1 0.998560 0.004028 0.409446 1\n Tb Tb4 1 0.113223 0.550147 0.281054 1\n Tb Tb5 1 0.110486 0.225488 0.389793 1\n Tb Tb6 1 0.112911 0.903160 0.330150 1\n Tb Tb7 1 0.890870 0.654585 0.257952 1\n Tb Tb8 1 0.889813 0.428301 0.383287 1\n Tb Tb9 1 0.886642 0.095377 0.316224 1\n Tb Tb10 1 0.664203 0.749897 0.268194 1\n Tb Tb11 1 0.666726 0.442303 0.376213 1\n Tb Tb12 1 0.664127 0.113686 0.319375 1\n Tb Tb13 1 0.780512 0.671283 0.352948 1\n Tb Tb14 1 0.783524 0.366295 0.295608 1\n Tb Tb15 1 0.777674 0.008814 0.405234 1\n Tb Tb16 1 0.554375 0.519584 0.285221 1\n Tb Tb17 1 0.554049 0.213483 0.398249 1\n Tb Tb18 1 0.555988 0.877163 0.335123 1\n Tb Tb19 1 0.335026 0.537611 0.285105 1\n Tb Tb20 1 0.333525 0.220043 0.394924 1\n Tb Tb21 1 0.332318 0.892415 0.330825 1\n Tb Tb22 1 0.448054 0.766387 0.266746 1\n Tb Tb23 1 0.444395 0.442475 0.374881 1\n Tb Tb24 1 0.446583 0.123192 0.313574 1\n Tb Tb25 1 0.222014 0.654099 0.351313 1\n Tb Tb26 1 0.221591 0.302820 0.301950 1\n Tb Tb27 1 0.221747 0.993404 0.412707 1\n Tb Tb28 1 0.999096 0.670241 0.516564 1\n Tb Tb29 1 0.001249 0.334314 0.462432 1\n Tb Tb30 1 0.000299 0.998327 0.576641 1\n Tb Tb31 1 0.111528 0.564724 0.438871 1\n Tb Tb32 1 0.111470 0.223992 0.556350 1\n Tb Tb33 1 0.110436 0.893406 0.498455 1\n Tb Tb34 1 0.889271 0.773293 0.422762 1\n Tb Tb35 1 0.888998 0.440718 0.540410 1\n Tb Tb36 1 0.887781 0.100812 0.480811 1\n Tb Tb37 1 0.666372 0.779425 0.423379 1\n Tb Tb38 1 0.665414 0.443451 0.537580 1\n Tb Tb39 1 0.667568 0.107529 0.483445 1\n Tb Tb40 1 0.778894 0.676977 0.519202 1\n Tb Tb41 1 0.777681 0.337035 0.459614 1\n Tb Tb42 1 0.777396 0.004478 0.577243 1\n Tb Tb43 1 0.555193 0.553789 0.443644 1\n Tb Tb44 1 0.555140 0.213024 0.561137 1\n Tb Tb45 1 0.556233 0.884396 0.501547 1\n Tb Tb46 1 0.333290 0.559614 0.440506 1\n Tb Tb47 1 0.333373 0.218171 0.559498 1\n Tb Tb48 1 0.333332 0.888874 0.499998 1\n Tb Tb49 1 0.444601 0.788666 0.422273 1\n Tb Tb50 1 0.444887 0.448406 0.538706 1\n Tb Tb51 1 0.443914 0.111685 0.483643 1\n Tb Tb52 1 0.222750 0.666119 0.516362 1\n Tb Tb53 1 0.221777 0.329375 0.461282 1\n Tb Tb54 1 0.222068 0.989107 0.577720 1\n Tb Tb55 1 0.002548 0.664100 0.680623 1\n Tb Tb56 1 0.999945 0.335485 0.623806 1\n Tb Tb57 1 0.002477 0.027883 0.731802 1\n Tb Tb58 1 0.112619 0.564310 0.601752 1\n Tb Tb59 1 0.112292 0.258210 0.714764 1\n Tb Tb60 1 0.110686 0.900648 0.664870 1\n Tb Tb61 1 0.889000 0.768951 0.594770 1\n Tb Tb62 1 0.883149 0.411484 0.704404 1\n Tb Tb63 1 0.886154 0.106482 0.647082 1\n Tb Tb64 1 0.668103 0.773755 0.590549 1\n Tb Tb65 1 0.671575 0.436973 0.699176 1\n Tb Tb66 1 0.666769 0.112157 0.647539 1\n Tb Tb67 1 0.780034 0.682460 0.683769 1\n Tb Tb68 1 0.776865 0.349431 0.616736 1\n Tb Tb69 1 0.775795 0.123242 0.742063 1\n Tb Tb70 1 0.556183 0.552275 0.610192 1\n Tb Tb71 1 0.553440 0.227632 0.718946 1\n Tb Tb72 1 0.553750 0.874587 0.669831 1\n Tb Tb73 1 0.333131 0.557745 0.605073 1\n Tb Tb74 1 0.331621 0.240154 0.714883 1\n Tb Tb75 1 0.334335 0.885379 0.669168 1\n Tb Tb76 1 0.444911 0.784372 0.587284 1\n Tb Tb77 1 0.445062 0.474961 0.698027 1\n Tb Tb78 1 0.444648 0.123666 0.648687 1\n Tb Tb79 1 0.220080 0.654546 0.686429 1\n Tb Tb80 1 0.222265 0.335288 0.625095 1\n Tb Tb81 1 0.218602 0.011374 0.733249 1\n", "surface_energy": 1.0545760346606623, "surface_energy_EV_PER_ANG2": 0.06582146194054059, "tasks": { "OUC": 1791, "slab": 2563 } }, { "area_fraction": 0.02161034858099551, "initial_structure": "# generated using pymatgen\ndata_Tb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.50380158\n_cell_length_b 26.07811612\n_cell_length_c 21.54591900\n_cell_angle_alpha 93.94797009\n_cell_angle_beta 79.11002297\n_cell_angle_gamma 84.02113678\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb\n_chemical_formula_sum Tb81\n_cell_volume 5193.80948362\n_cell_formula_units_Z 81\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.999999 0.000001 0.407408 1\n Tb Tb2 1 0.333334 0.000001 0.296296 1\n Tb Tb3 1 0.666667 0.000001 0.351852 1\n Tb Tb4 1 0.814843 0.888808 0.413571 1\n Tb Tb5 1 0.148178 0.888808 0.302460 1\n Tb Tb6 1 0.481510 0.888808 0.358016 1\n Tb Tb7 1 0.851823 0.111191 0.345688 1\n Tb Tb8 1 0.185157 0.111191 0.401244 1\n Tb Tb9 1 0.518489 0.111191 0.290133 1\n Tb Tb10 1 0.777778 0.333333 0.370370 1\n Tb Tb11 1 0.111111 0.333333 0.259259 1\n Tb Tb12 1 0.444444 0.333333 0.314815 1\n Tb Tb13 1 0.925955 0.222143 0.265423 1\n Tb Tb14 1 0.259288 0.222143 0.320979 1\n Tb Tb15 1 0.592621 0.222143 0.376534 1\n Tb Tb16 1 0.962935 0.444524 0.364206 1\n Tb Tb17 1 0.296268 0.444524 0.253095 1\n Tb Tb18 1 0.629600 0.444524 0.308651 1\n Tb Tb19 1 0.888889 0.666666 0.388889 1\n Tb Tb20 1 0.222221 0.666666 0.277778 1\n Tb Tb21 1 0.555557 0.666666 0.333333 1\n Tb Tb22 1 0.703732 0.555475 0.395053 1\n Tb Tb23 1 0.037066 0.555475 0.283942 1\n Tb Tb24 1 0.370399 0.555475 0.339497 1\n Tb Tb25 1 0.740712 0.777859 0.327170 1\n Tb Tb26 1 0.074046 0.777859 0.382725 1\n Tb Tb27 1 0.407378 0.777859 0.271614 1\n Tb Tb28 1 0.999999 0.000001 0.574074 1\n Tb Tb29 1 0.333334 0.000001 0.462963 1\n Tb Tb30 1 0.666667 0.000001 0.518519 1\n Tb Tb31 1 0.814843 0.888808 0.580238 1\n Tb Tb32 1 0.148178 0.888808 0.469127 1\n Tb Tb33 1 0.481510 0.888808 0.524682 1\n Tb Tb34 1 0.851823 0.111191 0.512355 1\n Tb Tb35 1 0.185157 0.111191 0.567910 1\n Tb Tb36 1 0.518489 0.111191 0.456799 1\n Tb Tb37 1 0.777778 0.333333 0.537037 1\n Tb Tb38 1 0.111111 0.333333 0.425926 1\n Tb Tb39 1 0.444444 0.333333 0.481481 1\n Tb Tb40 1 0.925955 0.222143 0.432090 1\n Tb Tb41 1 0.259288 0.222143 0.487645 1\n Tb Tb42 1 0.592621 0.222143 0.543201 1\n Tb Tb43 1 0.962935 0.444524 0.530873 1\n Tb Tb44 1 0.296268 0.444524 0.419762 1\n Tb Tb45 1 0.629600 0.444524 0.475318 1\n Tb Tb46 1 0.888889 0.666666 0.555556 1\n Tb Tb47 1 0.222221 0.666666 0.444444 1\n Tb Tb48 1 0.555557 0.666666 0.500000 1\n Tb Tb49 1 0.703732 0.555475 0.561719 1\n Tb Tb50 1 0.037066 0.555475 0.450608 1\n Tb Tb51 1 0.370399 0.555475 0.506164 1\n Tb Tb52 1 0.740712 0.777859 0.493836 1\n Tb Tb53 1 0.074046 0.777859 0.549392 1\n Tb Tb54 1 0.407378 0.777859 0.438281 1\n Tb Tb55 1 0.999999 0.000001 0.740741 1\n Tb Tb56 1 0.333334 0.000001 0.629630 1\n Tb Tb57 1 0.666667 0.000001 0.685185 1\n Tb Tb58 1 0.814843 0.888808 0.746904 1\n Tb Tb59 1 0.148178 0.888808 0.635793 1\n Tb Tb60 1 0.481510 0.888808 0.691349 1\n Tb Tb61 1 0.851823 0.111191 0.679021 1\n Tb Tb62 1 0.185157 0.111191 0.734577 1\n Tb Tb63 1 0.518489 0.111191 0.623466 1\n Tb Tb64 1 0.777778 0.333333 0.703704 1\n Tb Tb65 1 0.111111 0.333333 0.592593 1\n Tb Tb66 1 0.444444 0.333333 0.648148 1\n Tb Tb67 1 0.925955 0.222143 0.598756 1\n Tb Tb68 1 0.259288 0.222143 0.654312 1\n Tb Tb69 1 0.592621 0.222143 0.709868 1\n Tb Tb70 1 0.962935 0.444524 0.697540 1\n Tb Tb71 1 0.296268 0.444524 0.586429 1\n Tb Tb72 1 0.629600 0.444524 0.641984 1\n Tb Tb73 1 0.888889 0.666666 0.722222 1\n Tb Tb74 1 0.222221 0.666666 0.611111 1\n Tb Tb75 1 0.555557 0.666666 0.666667 1\n Tb Tb76 1 0.703732 0.555475 0.728386 1\n Tb Tb77 1 0.037066 0.555475 0.617275 1\n Tb Tb78 1 0.370399 0.555475 0.672830 1\n Tb Tb79 1 0.740712 0.777859 0.660503 1\n Tb Tb80 1 0.074046 0.777859 0.716059 1\n Tb Tb81 1 0.407378 0.777859 0.604947 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Tb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.50380158\n_cell_length_b 26.07811612\n_cell_length_c 21.54591900\n_cell_angle_alpha 93.94797009\n_cell_angle_beta 79.11002297\n_cell_angle_gamma 84.02113678\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb\n_chemical_formula_sum Tb81\n_cell_volume 5193.80948362\n_cell_formula_units_Z 81\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.003959 0.999063 0.412028 1\n Tb Tb2 1 0.321606 0.002348 0.301759 1\n Tb Tb3 1 0.673324 0.999244 0.348288 1\n Tb Tb4 1 0.811119 0.887645 0.417552 1\n Tb Tb5 1 0.121800 0.888181 0.307035 1\n Tb Tb6 1 0.472652 0.888783 0.355319 1\n Tb Tb7 1 0.858805 0.111617 0.345046 1\n Tb Tb8 1 0.189005 0.112057 0.401677 1\n Tb Tb9 1 0.529767 0.116185 0.295609 1\n Tb Tb10 1 0.766963 0.335559 0.380651 1\n Tb Tb11 1 0.083095 0.339243 0.270731 1\n Tb Tb12 1 0.445256 0.330238 0.313175 1\n Tb Tb13 1 0.865650 0.232924 0.272083 1\n Tb Tb14 1 0.236903 0.221719 0.319793 1\n Tb Tb15 1 0.581846 0.223152 0.384175 1\n Tb Tb16 1 0.958465 0.445911 0.371657 1\n Tb Tb17 1 0.283061 0.447719 0.261141 1\n Tb Tb18 1 0.641131 0.444906 0.308179 1\n Tb Tb19 1 0.887188 0.666289 0.395351 1\n Tb Tb20 1 0.204219 0.667107 0.284521 1\n Tb Tb21 1 0.561462 0.664425 0.330198 1\n Tb Tb22 1 0.694474 0.554998 0.401810 1\n Tb Tb23 1 0.004647 0.554398 0.291025 1\n Tb Tb24 1 0.356036 0.555068 0.340559 1\n Tb Tb25 1 0.754080 0.777828 0.324285 1\n Tb Tb26 1 0.074035 0.777349 0.385125 1\n Tb Tb27 1 0.397672 0.779685 0.278366 1\n Tb Tb28 1 0.999643 0.001056 0.575837 1\n Tb Tb29 1 0.341413 0.999299 0.457260 1\n Tb Tb30 1 0.673480 0.999588 0.516400 1\n Tb Tb31 1 0.807377 0.889957 0.583369 1\n Tb Tb32 1 0.148414 0.887770 0.466004 1\n Tb Tb33 1 0.483929 0.888140 0.521298 1\n Tb Tb34 1 0.858282 0.112015 0.513701 1\n Tb Tb35 1 0.194247 0.111571 0.569465 1\n Tb Tb36 1 0.529281 0.109616 0.453371 1\n Tb Tb37 1 0.769698 0.334033 0.542747 1\n Tb Tb38 1 0.111468 0.332296 0.424184 1\n Tb Tb39 1 0.437614 0.333745 0.483611 1\n Tb Tb40 1 0.916880 0.221774 0.430543 1\n Tb Tb41 1 0.252811 0.221310 0.486341 1\n Tb Tb42 1 0.581829 0.223722 0.546678 1\n Tb Tb43 1 0.962698 0.445551 0.533986 1\n Tb Tb44 1 0.303780 0.443372 0.416601 1\n Tb Tb45 1 0.627194 0.445200 0.478669 1\n Tb Tb46 1 0.884143 0.666980 0.559870 1\n Tb Tb47 1 0.226987 0.666365 0.440110 1\n Tb Tb48 1 0.555546 0.666669 0.499978 1\n Tb Tb49 1 0.692082 0.556102 0.566566 1\n Tb Tb50 1 0.032837 0.555553 0.450755 1\n Tb Tb51 1 0.366684 0.556027 0.505982 1\n Tb Tb52 1 0.744420 0.777292 0.493988 1\n Tb Tb53 1 0.078323 0.777780 0.549234 1\n Tb Tb54 1 0.419075 0.777201 0.433428 1\n Tb Tb55 1 0.027993 0.994089 0.729275 1\n Tb Tb56 1 0.344177 0.997773 0.619347 1\n Tb Tb57 1 0.665897 0.003091 0.686812 1\n Tb Tb58 1 0.828069 0.885608 0.738840 1\n Tb Tb59 1 0.152666 0.887424 0.628347 1\n Tb Tb60 1 0.470050 0.888410 0.691819 1\n Tb Tb61 1 0.874277 0.111609 0.680186 1\n Tb Tb62 1 0.245449 0.100434 0.727902 1\n Tb Tb63 1 0.529273 0.110189 0.615842 1\n Tb Tb64 1 0.789493 0.331009 0.698224 1\n Tb Tb65 1 0.107120 0.334272 0.587995 1\n Tb Tb66 1 0.437832 0.334081 0.651703 1\n Tb Tb67 1 0.922131 0.221291 0.598328 1\n Tb Tb68 1 0.252330 0.221733 0.654958 1\n Tb Tb69 1 0.581297 0.217172 0.704417 1\n Tb Tb70 1 0.989288 0.445156 0.692970 1\n Tb Tb71 1 0.299970 0.445675 0.582423 1\n Tb Tb72 1 0.638446 0.444544 0.644643 1\n Tb Tb73 1 0.906863 0.666230 0.715501 1\n Tb Tb74 1 0.223886 0.667046 0.604629 1\n Tb Tb75 1 0.549619 0.668917 0.669822 1\n Tb Tb76 1 0.713458 0.553630 0.721650 1\n Tb Tb77 1 0.037051 0.555973 0.614861 1\n Tb Tb78 1 0.357031 0.555498 0.675723 1\n Tb Tb79 1 0.755041 0.778262 0.659464 1\n Tb Tb80 1 0.106332 0.778922 0.708999 1\n Tb Tb81 1 0.416606 0.778338 0.598209 1\n", "surface_energy": 1.03396535565241, "surface_energy_EV_PER_ANG2": 0.06453504448051656, "tasks": { "OUC": 2064, "slab": 2568 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.22295703\n_cell_length_b 51.78992576\n_cell_length_c 21.55091739\n_cell_angle_alpha 92.00697604\n_cell_angle_beta 90.01041013\n_cell_angle_gamma 86.55723074\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb\n_chemical_formula_sum Tb108\n_cell_volume 6928.76876786\n_cell_formula_units_Z 108\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.750000 0.500000 0.381944 1\n Tb Tb2 1 0.000000 0.000000 0.340278 1\n Tb Tb3 1 0.500000 0.000000 0.256944 1\n Tb Tb4 1 0.250000 0.500000 0.298611 1\n Tb Tb5 1 0.694454 0.944408 0.335642 1\n Tb Tb6 1 0.944454 0.444408 0.293975 1\n Tb Tb7 1 0.444454 0.444408 0.377309 1\n Tb Tb8 1 0.194454 0.944408 0.252309 1\n Tb Tb9 1 0.555546 0.555592 0.303247 1\n Tb Tb10 1 0.805546 0.055593 0.261580 1\n Tb Tb11 1 0.305546 0.055593 0.344914 1\n Tb Tb12 1 0.055546 0.555592 0.386580 1\n Tb Tb13 1 0.500002 0.666667 0.312500 1\n Tb Tb14 1 0.749997 0.166667 0.270833 1\n Tb Tb15 1 0.249997 0.166667 0.354167 1\n Tb Tb16 1 0.000002 0.666667 0.395833 1\n Tb Tb17 1 0.694452 0.611075 0.391198 1\n Tb Tb18 1 0.944453 0.111074 0.349531 1\n Tb Tb19 1 0.444453 0.111074 0.266198 1\n Tb Tb20 1 0.194452 0.611075 0.307864 1\n Tb Tb21 1 0.805545 0.722258 0.317136 1\n Tb Tb22 1 0.055546 0.222258 0.275469 1\n Tb Tb23 1 0.555546 0.222258 0.358802 1\n Tb Tb24 1 0.305545 0.722258 0.400469 1\n Tb Tb25 1 0.750003 0.833333 0.326389 1\n Tb Tb26 1 0.999998 0.333333 0.284722 1\n Tb Tb27 1 0.499998 0.333333 0.368056 1\n Tb Tb28 1 0.250003 0.833333 0.409722 1\n Tb Tb29 1 0.444454 0.777741 0.321753 1\n Tb Tb30 1 0.694455 0.277742 0.280086 1\n Tb Tb31 1 0.194455 0.277742 0.363420 1\n Tb Tb32 1 0.944454 0.777741 0.405087 1\n Tb Tb33 1 0.555547 0.888926 0.414358 1\n Tb Tb34 1 0.805548 0.388925 0.372691 1\n Tb Tb35 1 0.305548 0.388925 0.289358 1\n Tb Tb36 1 0.055547 0.888926 0.331025 1\n Tb Tb37 1 0.750000 0.500000 0.548611 1\n Tb Tb38 1 0.000000 0.000000 0.506944 1\n Tb Tb39 1 0.500000 0.000000 0.423611 1\n Tb Tb40 1 0.250000 0.500000 0.465278 1\n Tb Tb41 1 0.694454 0.944408 0.502309 1\n Tb Tb42 1 0.944454 0.444408 0.460642 1\n Tb Tb43 1 0.444454 0.444408 0.543975 1\n Tb Tb44 1 0.194454 0.944408 0.418975 1\n Tb Tb45 1 0.555546 0.555592 0.469914 1\n Tb Tb46 1 0.805546 0.055593 0.428247 1\n Tb Tb47 1 0.305546 0.055593 0.511580 1\n Tb Tb48 1 0.055546 0.555592 0.553247 1\n Tb Tb49 1 0.500002 0.666667 0.479167 1\n Tb Tb50 1 0.749997 0.166667 0.437500 1\n Tb Tb51 1 0.249997 0.166667 0.520833 1\n Tb Tb52 1 0.000002 0.666667 0.562500 1\n Tb Tb53 1 0.694452 0.611075 0.557864 1\n Tb Tb54 1 0.944453 0.111074 0.516198 1\n Tb Tb55 1 0.444453 0.111074 0.432864 1\n Tb Tb56 1 0.194452 0.611075 0.474531 1\n Tb Tb57 1 0.805545 0.722258 0.483803 1\n Tb Tb58 1 0.055546 0.222258 0.442136 1\n Tb Tb59 1 0.555546 0.222258 0.525469 1\n Tb Tb60 1 0.305545 0.722258 0.567136 1\n Tb Tb61 1 0.750003 0.833333 0.493056 1\n Tb Tb62 1 0.999998 0.333333 0.451389 1\n Tb Tb63 1 0.499998 0.333333 0.534722 1\n Tb Tb64 1 0.250003 0.833333 0.576389 1\n Tb Tb65 1 0.444454 0.777741 0.488420 1\n Tb Tb66 1 0.694455 0.277742 0.446753 1\n Tb Tb67 1 0.194455 0.277742 0.530086 1\n Tb Tb68 1 0.944454 0.777741 0.571753 1\n Tb Tb69 1 0.555547 0.888926 0.581025 1\n Tb Tb70 1 0.805548 0.388925 0.539358 1\n Tb Tb71 1 0.305548 0.388925 0.456025 1\n Tb Tb72 1 0.055547 0.888926 0.497691 1\n Tb Tb73 1 0.750000 0.500000 0.715278 1\n Tb Tb74 1 0.000000 0.000000 0.673611 1\n Tb Tb75 1 0.500000 0.000000 0.590278 1\n Tb Tb76 1 0.250000 0.500000 0.631944 1\n Tb Tb77 1 0.694454 0.944408 0.668975 1\n Tb Tb78 1 0.944454 0.444408 0.627309 1\n Tb Tb79 1 0.444454 0.444408 0.710642 1\n Tb Tb80 1 0.194454 0.944408 0.585642 1\n Tb Tb81 1 0.555546 0.555592 0.636580 1\n Tb Tb82 1 0.805546 0.055593 0.594914 1\n Tb Tb83 1 0.305546 0.055593 0.678247 1\n Tb Tb84 1 0.055546 0.555592 0.719914 1\n Tb Tb85 1 0.500002 0.666667 0.645833 1\n Tb Tb86 1 0.749997 0.166667 0.604167 1\n Tb Tb87 1 0.249997 0.166667 0.687500 1\n Tb Tb88 1 0.000002 0.666667 0.729167 1\n Tb Tb89 1 0.694452 0.611075 0.724531 1\n Tb Tb90 1 0.944453 0.111074 0.682864 1\n Tb Tb91 1 0.444453 0.111074 0.599531 1\n Tb Tb92 1 0.194452 0.611075 0.641198 1\n Tb Tb93 1 0.805545 0.722258 0.650469 1\n Tb Tb94 1 0.055546 0.222258 0.608802 1\n Tb Tb95 1 0.555546 0.222258 0.692136 1\n Tb Tb96 1 0.305545 0.722258 0.733803 1\n Tb Tb97 1 0.750003 0.833333 0.659722 1\n Tb Tb98 1 0.999998 0.333333 0.618056 1\n Tb Tb99 1 0.499998 0.333333 0.701389 1\n Tb Tb100 1 0.250003 0.833333 0.743056 1\n Tb Tb101 1 0.444454 0.777741 0.655087 1\n Tb Tb102 1 0.694455 0.277742 0.613420 1\n Tb Tb103 1 0.194455 0.277742 0.696753 1\n Tb Tb104 1 0.944454 0.777741 0.738420 1\n Tb Tb105 1 0.555547 0.888926 0.747691 1\n Tb Tb106 1 0.805548 0.388925 0.706025 1\n Tb Tb107 1 0.305548 0.388925 0.622691 1\n Tb Tb108 1 0.055547 0.888926 0.664358 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Tb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.22295703\n_cell_length_b 51.78992576\n_cell_length_c 21.55091739\n_cell_angle_alpha 92.00697604\n_cell_angle_beta 90.01041013\n_cell_angle_gamma 86.55723074\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb\n_chemical_formula_sum Tb108\n_cell_volume 6928.76876786\n_cell_formula_units_Z 108\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.750242 0.499803 0.385044 1\n Tb Tb2 1 0.003639 0.001953 0.346717 1\n Tb Tb3 1 0.510195 0.002332 0.262923 1\n Tb Tb4 1 0.250231 0.499678 0.302479 1\n Tb Tb5 1 0.690371 0.944532 0.335641 1\n Tb Tb6 1 0.918236 0.443230 0.296041 1\n Tb Tb7 1 0.434902 0.444485 0.379535 1\n Tb Tb8 1 0.178213 0.949840 0.258972 1\n Tb Tb9 1 0.581938 0.556233 0.305372 1\n Tb Tb10 1 0.837314 0.057844 0.265694 1\n Tb Tb11 1 0.319506 0.056257 0.349507 1\n Tb Tb12 1 0.065767 0.554989 0.388674 1\n Tb Tb13 1 0.499914 0.665944 0.315767 1\n Tb Tb14 1 0.750520 0.167091 0.275471 1\n Tb Tb15 1 0.250254 0.167183 0.358064 1\n Tb Tb16 1 0.000699 0.666180 0.398178 1\n Tb Tb17 1 0.685246 0.610761 0.393180 1\n Tb Tb18 1 0.935042 0.112014 0.353416 1\n Tb Tb19 1 0.418472 0.110512 0.269814 1\n Tb Tb20 1 0.168969 0.609414 0.309662 1\n Tb Tb21 1 0.829953 0.722737 0.318500 1\n Tb Tb22 1 0.082377 0.223591 0.277961 1\n Tb Tb23 1 0.565347 0.222473 0.361414 1\n Tb Tb24 1 0.314225 0.721282 0.401446 1\n Tb Tb25 1 0.741249 0.832346 0.329909 1\n Tb Tb26 1 0.999368 0.333485 0.288603 1\n Tb Tb27 1 0.499723 0.333501 0.371209 1\n Tb Tb28 1 0.246105 0.832693 0.412188 1\n Tb Tb29 1 0.417083 0.775915 0.322543 1\n Tb Tb30 1 0.668043 0.276925 0.282278 1\n Tb Tb31 1 0.184133 0.278170 0.365675 1\n Tb Tb32 1 0.932753 0.777462 0.405468 1\n Tb Tb33 1 0.561407 0.889008 0.414348 1\n Tb Tb34 1 0.815299 0.388743 0.374789 1\n Tb Tb35 1 0.331533 0.390003 0.291500 1\n Tb Tb36 1 0.079055 0.889670 0.332324 1\n Tb Tb37 1 0.750270 0.499901 0.550425 1\n Tb Tb38 1 0.005799 0.000390 0.510247 1\n Tb Tb39 1 0.507340 0.999878 0.422905 1\n Tb Tb40 1 0.250496 0.499793 0.463513 1\n Tb Tb41 1 0.689775 0.944339 0.503603 1\n Tb Tb42 1 0.938159 0.444114 0.458930 1\n Tb Tb43 1 0.438255 0.444150 0.545753 1\n Tb Tb44 1 0.185174 0.944506 0.418204 1\n Tb Tb45 1 0.561940 0.555533 0.468178 1\n Tb Tb46 1 0.812697 0.056461 0.428429 1\n Tb Tb47 1 0.313901 0.056400 0.514734 1\n Tb Tb48 1 0.062561 0.555553 0.554907 1\n Tb Tb49 1 0.500842 0.666068 0.476710 1\n Tb Tb50 1 0.749609 0.167219 0.436608 1\n Tb Tb51 1 0.249146 0.167262 0.523397 1\n Tb Tb52 1 0.000262 0.666119 0.563462 1\n Tb Tb53 1 0.688062 0.610458 0.559427 1\n Tb Tb54 1 0.938995 0.111420 0.519109 1\n Tb Tb55 1 0.438311 0.111673 0.432605 1\n Tb Tb56 1 0.187905 0.610455 0.472499 1\n Tb Tb57 1 0.810978 0.721944 0.480881 1\n Tb Tb58 1 0.061644 0.222891 0.440654 1\n Tb Tb59 1 0.561930 0.222856 0.527650 1\n Tb Tb60 1 0.311780 0.721659 0.567381 1\n Tb Tb61 1 0.744170 0.832906 0.489589 1\n Tb Tb62 1 0.999728 0.333463 0.449679 1\n Tb Tb63 1 0.499588 0.333528 0.536549 1\n Tb Tb64 1 0.242745 0.833447 0.577002 1\n Tb Tb65 1 0.436381 0.776921 0.485168 1\n Tb Tb66 1 0.687446 0.277809 0.445174 1\n Tb Tb67 1 0.188110 0.277787 0.531934 1\n Tb Tb68 1 0.937537 0.776869 0.571486 1\n Tb Tb69 1 0.564737 0.888798 0.581698 1\n Tb Tb70 1 0.811878 0.389201 0.541115 1\n Tb Tb71 1 0.311774 0.389189 0.454298 1\n Tb Tb72 1 0.060031 0.888979 0.496281 1\n Tb Tb73 1 0.750693 0.499885 0.711443 1\n Tb Tb74 1 0.008643 0.000957 0.669893 1\n Tb Tb75 1 0.504000 0.000603 0.587711 1\n Tb Tb76 1 0.250397 0.499845 0.628850 1\n Tb Tb77 1 0.671082 0.943632 0.667496 1\n Tb Tb78 1 0.934659 0.444587 0.625272 1\n Tb Tb79 1 0.418322 0.443354 0.708497 1\n Tb Tb80 1 0.188588 0.944299 0.585502 1\n Tb Tb81 1 0.565717 0.555150 0.634403 1\n Tb Tb82 1 0.817426 0.055858 0.594500 1\n Tb Tb83 1 0.332974 0.057416 0.677387 1\n Tb Tb84 1 0.082109 0.556433 0.717746 1\n Tb Tb85 1 0.499638 0.666141 0.641987 1\n Tb Tb86 1 0.749234 0.167193 0.601887 1\n Tb Tb87 1 0.250186 0.167406 0.684205 1\n Tb Tb88 1 0.999328 0.666228 0.724410 1\n Tb Tb89 1 0.667646 0.609721 0.722019 1\n Tb Tb90 1 0.920072 0.110650 0.681485 1\n Tb Tb91 1 0.435942 0.112093 0.598536 1\n Tb Tb92 1 0.184671 0.610860 0.638728 1\n Tb Tb93 1 0.815050 0.721367 0.646591 1\n Tb Tb94 1 0.064584 0.222570 0.606917 1\n Tb Tb95 1 0.580941 0.223894 0.690304 1\n Tb Tb96 1 0.331559 0.722853 0.730142 1\n Tb Tb97 1 0.746450 0.831395 0.653173 1\n Tb Tb98 1 0.999656 0.333511 0.614991 1\n Tb Tb99 1 0.499695 0.333605 0.697630 1\n Tb Tb100 1 0.239820 0.831023 0.737116 1\n Tb Tb101 1 0.430427 0.777101 0.650430 1\n Tb Tb102 1 0.684155 0.278311 0.611461 1\n Tb Tb103 1 0.168097 0.277025 0.694677 1\n Tb Tb104 1 0.912655 0.775537 0.734265 1\n Tb Tb105 1 0.571606 0.883516 0.741031 1\n Tb Tb106 1 0.831772 0.390111 0.704012 1\n Tb Tb107 1 0.315298 0.388848 0.620577 1\n Tb Tb108 1 0.059632 0.888804 0.664240 1\n", "surface_energy": 1.0354736826470217, "surface_energy_EV_PER_ANG2": 0.06462918685110595, "tasks": { "OUC": 1788, "slab": 2933 } }, { "area_fraction": 0.060446615035283036, "initial_structure": "# generated using pymatgen\ndata_Tb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.85664437\n_cell_length_b 9.50466117\n_cell_length_c 21.54693600\n_cell_angle_alpha 100.88950191\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.29209093\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb\n_chemical_formula_sum Tb27\n_cell_volume 1731.64057344\n_cell_formula_units_Z 27\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.000000 0.000000 0.388889 1\n Tb Tb2 1 0.000000 0.666667 0.277778 1\n Tb Tb3 1 0.000000 0.333333 0.333333 1\n Tb Tb4 1 0.666416 0.481429 0.345675 1\n Tb Tb5 1 0.666416 0.148095 0.401230 1\n Tb Tb6 1 0.666416 0.814762 0.290119 1\n Tb Tb7 1 0.333584 0.185238 0.320992 1\n Tb Tb8 1 0.333584 0.851905 0.376548 1\n Tb Tb9 1 0.333584 0.518571 0.265437 1\n Tb Tb10 1 0.000000 0.000000 0.555556 1\n Tb Tb11 1 0.000000 0.666667 0.444444 1\n Tb Tb12 1 0.000000 0.333333 0.500000 1\n Tb Tb13 1 0.666416 0.481429 0.512341 1\n Tb Tb14 1 0.666416 0.148095 0.567897 1\n Tb Tb15 1 0.666416 0.814762 0.456786 1\n Tb Tb16 1 0.333584 0.185238 0.487659 1\n Tb Tb17 1 0.333584 0.851905 0.543214 1\n Tb Tb18 1 0.333584 0.518571 0.432103 1\n Tb Tb19 1 0.000000 0.000000 0.722222 1\n Tb Tb20 1 0.000000 0.666667 0.611111 1\n Tb Tb21 1 0.000000 0.333333 0.666667 1\n Tb Tb22 1 0.666416 0.481429 0.679008 1\n Tb Tb23 1 0.666416 0.148095 0.734564 1\n Tb Tb24 1 0.666416 0.814762 0.623452 1\n Tb Tb25 1 0.333584 0.185238 0.654325 1\n Tb Tb26 1 0.333584 0.851905 0.709881 1\n Tb Tb27 1 0.333584 0.518571 0.598770 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Tb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.85664437\n_cell_length_b 9.50466117\n_cell_length_c 21.54693600\n_cell_angle_alpha 100.88950191\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.29209093\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb\n_chemical_formula_sum Tb27\n_cell_volume 1731.64057344\n_cell_formula_units_Z 27\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.999229 0.999660 0.394975 1\n Tb Tb2 1 0.003951 0.679474 0.284823 1\n Tb Tb3 1 0.995995 0.325900 0.331040 1\n Tb Tb4 1 0.667512 0.491782 0.347626 1\n Tb Tb5 1 0.664382 0.153256 0.407026 1\n Tb Tb6 1 0.664273 0.839014 0.297020 1\n Tb Tb7 1 0.335998 0.173223 0.319083 1\n Tb Tb8 1 0.333525 0.850796 0.379345 1\n Tb Tb9 1 0.343572 0.525586 0.272504 1\n Tb Tb10 1 0.000901 0.004396 0.559060 1\n Tb Tb11 1 0.999099 0.662271 0.440940 1\n Tb Tb12 1 0.000000 0.333333 0.500000 1\n Tb Tb13 1 0.666914 0.483760 0.512093 1\n Tb Tb14 1 0.667735 0.158877 0.571750 1\n Tb Tb15 1 0.664955 0.817242 0.456470 1\n Tb Tb16 1 0.333086 0.182907 0.487907 1\n Tb Tb17 1 0.335045 0.849425 0.543530 1\n Tb Tb18 1 0.332265 0.507789 0.428250 1\n Tb Tb19 1 0.996049 0.987193 0.715177 1\n Tb Tb20 1 0.000771 0.667007 0.605025 1\n Tb Tb21 1 0.004005 0.340766 0.668960 1\n Tb Tb22 1 0.664002 0.493444 0.680917 1\n Tb Tb23 1 0.656428 0.141080 0.727497 1\n Tb Tb24 1 0.666475 0.815871 0.620655 1\n Tb Tb25 1 0.332488 0.174885 0.652374 1\n Tb Tb26 1 0.335727 0.827653 0.702980 1\n Tb Tb27 1 0.335618 0.513410 0.592974 1\n", "surface_energy": 1.0249754081517994, "surface_energy_EV_PER_ANG2": 0.06397393606556069, "tasks": { "OUC": 2904, "slab": 2907 } }, { "area_fraction": 0.2574747439932406, "initial_structure": "# generated using pymatgen\ndata_Tb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59272328\n_cell_length_b 3.59272328\n_cell_length_c 51.64122000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00002359\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb\n_chemical_formula_sum Tb9\n_cell_volume 577.264112035\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.000000 0.000000 0.416667 1\n Tb Tb2 1 0.333333 0.666667 0.361076 1\n Tb Tb3 1 0.666667 0.333333 0.472258 1\n Tb Tb4 1 0.666667 0.333333 0.083333 1\n Tb Tb5 1 0.000000 0.000000 0.027742 1\n Tb Tb6 1 0.333333 0.666667 0.138925 1\n Tb Tb7 1 0.333333 0.666667 0.250000 1\n Tb Tb8 1 0.666667 0.333333 0.194409 1\n Tb Tb9 1 0.000000 0.000000 0.305591 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Tb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59272328\n_cell_length_b 3.59272328\n_cell_length_c 51.64122000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00002359\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb\n_chemical_formula_sum Tb9\n_cell_volume 577.264112035\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.000000 0.000000 0.417699 1\n Tb Tb2 1 0.333333 0.666667 0.361061 1\n Tb Tb3 1 0.666667 0.333333 0.471056 1\n Tb Tb4 1 0.666667 0.333333 0.082301 1\n Tb Tb5 1 0.000000 0.000000 0.028944 1\n Tb Tb6 1 0.333333 0.666667 0.138940 1\n Tb Tb7 1 0.333333 0.666667 0.250000 1\n Tb Tb8 1 0.666667 0.333333 0.194367 1\n Tb Tb9 1 0.000000 0.000000 0.305633 1\n", "surface_energy": 0.9728834613251165, "surface_energy_EV_PER_ANG2": 0.06072261232714056, "tasks": { "OUC": 1794, "slab": 1934 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59231694\n_cell_length_b 8.85500652\n_cell_length_c 24.88829872\n_cell_angle_alpha 96.72536003\n_cell_angle_beta 89.99998698\n_cell_angle_gamma 101.70314313\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb\n_chemical_formula_sum Tb7\n_cell_volume 769.674284299\n_cell_formula_units_Z 7\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.444463 0.000000 0.888884 1\n Tb Tb2 1 0.611244 0.333561 0.986116 1\n Tb Tb3 1 0.777683 0.666439 0.916652 1\n Tb Tb4 1 0.944463 0.000000 0.763884 1\n Tb Tb5 1 0.111244 0.333561 0.861116 1\n Tb Tb6 1 0.277683 0.666439 0.791652 1\n Tb Tb7 1 0.611244 0.333561 0.736116 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Tb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59231694\n_cell_length_b 8.85500652\n_cell_length_c 24.88829872\n_cell_angle_alpha 96.72536003\n_cell_angle_beta 89.99998698\n_cell_angle_gamma 101.70314313\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb\n_chemical_formula_sum Tb7\n_cell_volume 769.674284299\n_cell_formula_units_Z 7\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.448473 0.008020 0.877434 1\n Tb Tb2 1 0.597328 0.305729 0.978568 1\n Tb Tb3 1 0.781036 0.673146 0.920315 1\n Tb Tb4 1 0.942152 0.995378 0.758951 1\n Tb Tb5 1 0.114530 0.340133 0.863326 1\n Tb Tb6 1 0.278314 0.667702 0.802696 1\n Tb Tb7 1 0.616190 0.343453 0.743131 1\n", "surface_energy": 1.047131480875823, "surface_energy_EV_PER_ANG2": 0.06535680941904574, "tasks": { "OUC": 1789, "slab": 1935 } }, { "area_fraction": 0.006618327037776916, "initial_structure": "# generated using pymatgen\ndata_Tb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.22270302\n_cell_length_b 26.07728169\n_cell_length_c 21.55174503\n_cell_angle_alpha 93.94634604\n_cell_angle_beta 89.99484305\n_cell_angle_gamma 83.14054500\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb\n_chemical_formula_sum Tb49\n_cell_volume 3463.83960701\n_cell_formula_units_Z 49\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.000000 0.000000 0.412037 1\n Tb Tb2 1 0.500000 0.000000 0.328704 1\n Tb Tb3 1 0.722270 0.888819 0.402774 1\n Tb Tb4 1 0.222270 0.888819 0.319441 1\n Tb Tb5 1 0.777730 0.111182 0.337966 1\n Tb Tb6 1 0.666667 0.333333 0.356482 1\n Tb Tb7 1 0.388937 0.222152 0.347219 1\n Tb Tb8 1 0.944396 0.444515 0.365744 1\n Tb Tb9 1 0.833333 0.666667 0.384259 1\n Tb Tb10 1 0.333333 0.666667 0.300926 1\n Tb Tb11 1 0.555604 0.555485 0.374997 1\n Tb Tb12 1 0.611063 0.777849 0.310189 1\n Tb Tb13 1 0.111063 0.777849 0.393522 1\n Tb Tb14 1 0.000000 0.000000 0.578704 1\n Tb Tb15 1 0.500000 0.000000 0.495370 1\n Tb Tb16 1 0.722270 0.888819 0.569441 1\n Tb Tb17 1 0.222270 0.888819 0.486108 1\n Tb Tb18 1 0.777730 0.111182 0.504633 1\n Tb Tb19 1 0.277730 0.111182 0.421300 1\n Tb Tb20 1 0.666667 0.333333 0.523148 1\n Tb Tb21 1 0.166667 0.333333 0.439815 1\n Tb Tb22 1 0.888937 0.222152 0.430552 1\n Tb Tb23 1 0.388937 0.222152 0.513886 1\n Tb Tb24 1 0.944396 0.444515 0.532411 1\n Tb Tb25 1 0.444396 0.444515 0.449077 1\n Tb Tb26 1 0.833333 0.666667 0.550926 1\n Tb Tb27 1 0.333333 0.666667 0.467593 1\n Tb Tb28 1 0.555604 0.555485 0.541663 1\n Tb Tb29 1 0.055604 0.555485 0.458330 1\n Tb Tb30 1 0.611063 0.777849 0.476855 1\n Tb Tb31 1 0.111063 0.777849 0.560189 1\n Tb Tb32 1 0.000000 0.000000 0.745370 1\n Tb Tb33 1 0.500000 0.000000 0.662037 1\n Tb Tb34 1 0.722270 0.888819 0.736108 1\n Tb Tb35 1 0.222270 0.888819 0.652774 1\n Tb Tb36 1 0.777730 0.111182 0.671300 1\n Tb Tb37 1 0.277730 0.111182 0.587966 1\n Tb Tb38 1 0.666667 0.333333 0.689815 1\n Tb Tb39 1 0.166667 0.333333 0.606482 1\n Tb Tb40 1 0.888937 0.222152 0.597219 1\n Tb Tb41 1 0.388937 0.222152 0.680552 1\n Tb Tb42 1 0.944396 0.444515 0.699077 1\n Tb Tb43 1 0.444396 0.444515 0.615744 1\n Tb Tb44 1 0.833333 0.666667 0.717593 1\n Tb Tb45 1 0.333333 0.666667 0.634259 1\n Tb Tb46 1 0.555604 0.555485 0.708330 1\n Tb Tb47 1 0.055604 0.555485 0.624997 1\n Tb Tb48 1 0.611063 0.777849 0.643522 1\n Tb Tb49 1 0.111063 0.777849 0.726855 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Tb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.22270302\n_cell_length_b 26.07728169\n_cell_length_c 21.55174503\n_cell_angle_alpha 93.94634604\n_cell_angle_beta 89.99484305\n_cell_angle_gamma 83.14054500\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb\n_chemical_formula_sum Tb49\n_cell_volume 3463.83960701\n_cell_formula_units_Z 49\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.996748 0.000710 0.419305 1\n Tb Tb2 1 0.498085 0.001554 0.337163 1\n Tb Tb3 1 0.708438 0.890758 0.407136 1\n Tb Tb4 1 0.191321 0.888201 0.322519 1\n Tb Tb5 1 0.801599 0.113172 0.345496 1\n Tb Tb6 1 0.672136 0.330553 0.361391 1\n Tb Tb7 1 0.363899 0.218213 0.352577 1\n Tb Tb8 1 0.973601 0.443441 0.365172 1\n Tb Tb9 1 0.825838 0.667795 0.383285 1\n Tb Tb10 1 0.322213 0.680354 0.306401 1\n Tb Tb11 1 0.532851 0.554523 0.370971 1\n Tb Tb12 1 0.636454 0.784495 0.312997 1\n Tb Tb13 1 0.110492 0.780767 0.397851 1\n Tb Tb14 1 0.000716 0.000205 0.584107 1\n Tb Tb15 1 0.497619 0.001247 0.497914 1\n Tb Tb16 1 0.721090 0.888996 0.572034 1\n Tb Tb17 1 0.218305 0.889150 0.484914 1\n Tb Tb18 1 0.785370 0.111465 0.509872 1\n Tb Tb19 1 0.287519 0.111131 0.428312 1\n Tb Tb20 1 0.666636 0.333329 0.523151 1\n Tb Tb21 1 0.167983 0.332009 0.441923 1\n Tb Tb22 1 0.875356 0.221338 0.436193 1\n Tb Tb23 1 0.378275 0.222485 0.517273 1\n Tb Tb24 1 0.955155 0.444161 0.529037 1\n Tb Tb25 1 0.460380 0.443641 0.446791 1\n Tb Tb26 1 0.835692 0.665433 0.548383 1\n Tb Tb27 1 0.332602 0.666468 0.462208 1\n Tb Tb28 1 0.547987 0.555206 0.536419 1\n Tb Tb29 1 0.046043 0.554794 0.453810 1\n Tb Tb30 1 0.612222 0.777667 0.474269 1\n Tb Tb31 1 0.115007 0.777525 0.561369 1\n Tb Tb32 1 0.011102 0.986287 0.739900 1\n Tb Tb33 1 0.507450 0.998876 0.663008 1\n Tb Tb34 1 0.696793 0.882150 0.733290 1\n Tb Tb35 1 0.222775 0.885905 0.648449 1\n Tb Tb36 1 0.800438 0.112163 0.675298 1\n Tb Tb37 1 0.287243 0.111885 0.592477 1\n Tb Tb38 1 0.661298 0.336099 0.684902 1\n Tb Tb39 1 0.165348 0.334645 0.604380 1\n Tb Tb40 1 0.873019 0.223047 0.599512 1\n Tb Tb41 1 0.359768 0.223219 0.681135 1\n Tb Tb42 1 0.969513 0.448450 0.693719 1\n Tb Tb43 1 0.458070 0.445317 0.610130 1\n Tb Tb44 1 0.835242 0.665134 0.709129 1\n Tb Tb45 1 0.336611 0.665965 0.627004 1\n Tb Tb46 1 0.531763 0.553516 0.700781 1\n Tb Tb47 1 0.045830 0.555530 0.617965 1\n Tb Tb48 1 0.624830 0.775908 0.639157 1\n Tb Tb49 1 0.141937 0.778463 0.723782 1\n", "surface_energy": 1.040225415380281, "surface_energy_EV_PER_ANG2": 0.06492576669454464, "tasks": { "OUC": 2490, "slab": 2555 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59272242\n_cell_length_b 25.82060800\n_cell_length_c 28.74177100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000382\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb\n_chemical_formula_sum Tb36\n_cell_volume 2309.05512547\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.000000 0.000000 0.354167 1\n Tb Tb2 1 0.333334 0.888818 0.270833 1\n Tb Tb3 1 0.666666 0.111182 0.312500 1\n Tb Tb4 1 0.666666 0.333333 0.312500 1\n Tb Tb5 1 0.000000 0.222151 0.354167 1\n Tb Tb6 1 0.333334 0.444516 0.270833 1\n Tb Tb7 1 0.333334 0.666667 0.270833 1\n Tb Tb8 1 0.666666 0.555484 0.312500 1\n Tb Tb9 1 0.000000 0.777849 0.354167 1\n Tb Tb10 1 0.000000 0.000000 0.479167 1\n Tb Tb11 1 0.333334 0.888818 0.395833 1\n Tb Tb12 1 0.666666 0.111182 0.437500 1\n Tb Tb13 1 0.666666 0.333333 0.437500 1\n Tb Tb14 1 0.000000 0.222151 0.479167 1\n Tb Tb15 1 0.333334 0.444516 0.395833 1\n Tb Tb16 1 0.333334 0.666667 0.395833 1\n Tb Tb17 1 0.666666 0.555484 0.437500 1\n Tb Tb18 1 0.000000 0.777849 0.479167 1\n Tb Tb19 1 0.000000 0.000000 0.604167 1\n Tb Tb20 1 0.333334 0.888818 0.520833 1\n Tb Tb21 1 0.666666 0.111182 0.562500 1\n Tb Tb22 1 0.666666 0.333333 0.562500 1\n Tb Tb23 1 0.000000 0.222151 0.604167 1\n Tb Tb24 1 0.333334 0.444516 0.520833 1\n Tb Tb25 1 0.333334 0.666667 0.520833 1\n Tb Tb26 1 0.666666 0.555484 0.562500 1\n Tb Tb27 1 0.000000 0.777849 0.604167 1\n Tb Tb28 1 0.000000 0.000000 0.729167 1\n Tb Tb29 1 0.333334 0.888818 0.645833 1\n Tb Tb30 1 0.666666 0.111182 0.687500 1\n Tb Tb31 1 0.666666 0.333333 0.687500 1\n Tb Tb32 1 0.000000 0.222151 0.729167 1\n Tb Tb33 1 0.333334 0.444516 0.645833 1\n Tb Tb34 1 0.333334 0.666667 0.645833 1\n Tb Tb35 1 0.666666 0.555484 0.687500 1\n Tb Tb36 1 0.000000 0.777849 0.729167 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Tb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59272242\n_cell_length_b 25.82060800\n_cell_length_c 28.74177100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000382\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb\n_chemical_formula_sum Tb36\n_cell_volume 2309.05512547\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.980888 0.000146 0.358945 1\n Tb Tb2 1 0.307217 0.892676 0.277362 1\n Tb Tb3 1 0.659023 0.112183 0.314411 1\n Tb Tb4 1 0.662598 0.333958 0.313517 1\n Tb Tb5 1 0.979536 0.221165 0.359283 1\n Tb Tb6 1 0.316875 0.445825 0.274948 1\n Tb Tb7 1 0.301941 0.663840 0.278681 1\n Tb Tb8 1 0.640138 0.554907 0.319132 1\n Tb Tb9 1 0.997664 0.779165 0.354751 1\n Tb Tb10 1 0.998039 0.000479 0.479657 1\n Tb Tb11 1 0.337441 0.888846 0.394806 1\n Tb Tb12 1 0.681662 0.110644 0.433751 1\n Tb Tb13 1 0.675187 0.332193 0.435370 1\n Tb Tb14 1 0.999864 0.222562 0.479201 1\n Tb Tb15 1 0.339010 0.443873 0.394414 1\n Tb Tb16 1 0.337414 0.666499 0.394813 1\n Tb Tb17 1 0.665493 0.554923 0.437793 1\n Tb Tb18 1 0.999632 0.778118 0.479259 1\n Tb Tb19 1 0.995920 0.000168 0.605187 1\n Tb Tb20 1 0.333702 0.888549 0.520741 1\n Tb Tb21 1 0.667839 0.111743 0.562207 1\n Tb Tb22 1 0.658145 0.334473 0.564630 1\n Tb Tb23 1 0.994324 0.222794 0.605586 1\n Tb Tb24 1 0.333470 0.444105 0.520799 1\n Tb Tb25 1 0.335295 0.666188 0.520343 1\n Tb Tb26 1 0.651670 0.556022 0.566249 1\n Tb Tb27 1 0.995893 0.777821 0.605194 1\n Tb Tb28 1 0.031393 0.002827 0.721319 1\n Tb Tb29 1 0.335670 0.887502 0.645249 1\n Tb Tb30 1 0.693194 0.111759 0.680868 1\n Tb Tb31 1 0.670734 0.332709 0.686483 1\n Tb Tb32 1 0.016459 0.220842 0.725052 1\n Tb Tb33 1 0.353798 0.445502 0.640717 1\n Tb Tb34 1 0.352446 0.666521 0.641055 1\n Tb Tb35 1 0.674309 0.554483 0.685589 1\n Tb Tb36 1 0.026117 0.773991 0.722638 1\n", "surface_energy": 1.058895125150473, "surface_energy_EV_PER_ANG2": 0.06609103837784727, "tasks": { "OUC": 1792, "slab": 2276 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59178830\n_cell_length_b 51.79315726\n_cell_length_c 24.89131155\n_cell_angle_alpha 93.44541349\n_cell_angle_beta 90.00000337\n_cell_angle_gamma 88.01290789\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb\n_chemical_formula_sum Tb67\n_cell_volume 4619.37288479\n_cell_formula_units_Z 67\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.000000 0.000000 0.496528 1\n Tb Tb2 1 0.750000 0.500000 0.309028 1\n Tb Tb3 1 0.500000 0.000000 0.371528 1\n Tb Tb4 1 0.250000 0.500000 0.434028 1\n Tb Tb5 1 0.277796 0.444407 0.343745 1\n Tb Tb6 1 0.027796 0.944407 0.406245 1\n Tb Tb7 1 0.777796 0.444407 0.468745 1\n Tb Tb8 1 0.972204 0.055593 0.336811 1\n Tb Tb9 1 0.722204 0.555593 0.399311 1\n Tb Tb10 1 0.472204 0.055593 0.461811 1\n Tb Tb11 1 0.916667 0.166667 0.350695 1\n Tb Tb12 1 0.666667 0.666667 0.413195 1\n Tb Tb13 1 0.416667 0.166667 0.475695 1\n Tb Tb14 1 0.166667 0.666667 0.288195 1\n Tb Tb15 1 0.694462 0.611074 0.322911 1\n Tb Tb16 1 0.444462 0.111074 0.385411 1\n Tb Tb17 1 0.194462 0.611074 0.447911 1\n Tb Tb18 1 0.388871 0.222259 0.315978 1\n Tb Tb19 1 0.138871 0.722259 0.378478 1\n Tb Tb20 1 0.888871 0.222259 0.440978 1\n Tb Tb21 1 0.333333 0.333333 0.329861 1\n Tb Tb22 1 0.083333 0.833333 0.392361 1\n Tb Tb23 1 0.833333 0.333333 0.454861 1\n Tb Tb24 1 0.861129 0.277741 0.364578 1\n Tb Tb25 1 0.611129 0.777741 0.427078 1\n Tb Tb26 1 0.361129 0.277741 0.489578 1\n Tb Tb27 1 0.111129 0.777741 0.302078 1\n Tb Tb28 1 0.805538 0.388926 0.295144 1\n Tb Tb29 1 0.555538 0.888926 0.357644 1\n Tb Tb30 1 0.305538 0.388926 0.420144 1\n Tb Tb31 1 0.055538 0.888926 0.482644 1\n Tb Tb32 1 0.000000 0.000000 0.746528 1\n Tb Tb33 1 0.750000 0.500000 0.559028 1\n Tb Tb34 1 0.500000 0.000000 0.621528 1\n Tb Tb35 1 0.250000 0.500000 0.684028 1\n Tb Tb36 1 0.277796 0.444407 0.593745 1\n Tb Tb37 1 0.027796 0.944407 0.656245 1\n Tb Tb38 1 0.777796 0.444407 0.718745 1\n Tb Tb39 1 0.527796 0.944407 0.531245 1\n Tb Tb40 1 0.972204 0.055593 0.586811 1\n Tb Tb41 1 0.722204 0.555593 0.649311 1\n Tb Tb42 1 0.472204 0.055593 0.711811 1\n Tb Tb43 1 0.222204 0.555593 0.524311 1\n Tb Tb44 1 0.916667 0.166667 0.600695 1\n Tb Tb45 1 0.666667 0.666667 0.663195 1\n Tb Tb46 1 0.416667 0.166667 0.725695 1\n Tb Tb47 1 0.166667 0.666667 0.538195 1\n Tb Tb48 1 0.944462 0.111074 0.510411 1\n Tb Tb49 1 0.694462 0.611074 0.572911 1\n Tb Tb50 1 0.444462 0.111074 0.635411 1\n Tb Tb51 1 0.194462 0.611074 0.697911 1\n Tb Tb52 1 0.388871 0.222259 0.565978 1\n Tb Tb53 1 0.138871 0.722259 0.628478 1\n Tb Tb54 1 0.888871 0.222259 0.690978 1\n Tb Tb55 1 0.638871 0.722259 0.503478 1\n Tb Tb56 1 0.333333 0.333333 0.579861 1\n Tb Tb57 1 0.083333 0.833333 0.642361 1\n Tb Tb58 1 0.833333 0.333333 0.704861 1\n Tb Tb59 1 0.583333 0.833333 0.517361 1\n Tb Tb60 1 0.861129 0.277741 0.614578 1\n Tb Tb61 1 0.611129 0.777741 0.677078 1\n Tb Tb62 1 0.361129 0.277741 0.739578 1\n Tb Tb63 1 0.111129 0.777741 0.552078 1\n Tb Tb64 1 0.805538 0.388926 0.545144 1\n Tb Tb65 1 0.555538 0.888926 0.607644 1\n Tb Tb66 1 0.305538 0.388926 0.670144 1\n Tb Tb67 1 0.055538 0.888926 0.732644 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Tb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59178830\n_cell_length_b 51.79315726\n_cell_length_c 24.89131155\n_cell_angle_alpha 93.44541349\n_cell_angle_beta 90.00000337\n_cell_angle_gamma 88.01290789\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb\n_chemical_formula_sum Tb67\n_cell_volume 4619.37288479\n_cell_formula_units_Z 67\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.000098 0.999805 0.492652 1\n Tb Tb2 1 0.750876 0.498247 0.316075 1\n Tb Tb3 1 0.499711 0.000577 0.372717 1\n Tb Tb4 1 0.250205 0.499590 0.433737 1\n Tb Tb5 1 0.278011 0.443977 0.350478 1\n Tb Tb6 1 0.028205 0.943589 0.411117 1\n Tb Tb7 1 0.777790 0.444419 0.469771 1\n Tb Tb8 1 0.971529 0.056943 0.342585 1\n Tb Tb9 1 0.722206 0.555589 0.397550 1\n Tb Tb10 1 0.472438 0.055125 0.462054 1\n Tb Tb11 1 0.916392 0.167216 0.351605 1\n Tb Tb12 1 0.666717 0.666566 0.413667 1\n Tb Tb13 1 0.416691 0.166620 0.473124 1\n Tb Tb14 1 0.166718 0.666566 0.297757 1\n Tb Tb15 1 0.693816 0.612367 0.324686 1\n Tb Tb16 1 0.444686 0.110626 0.393175 1\n Tb Tb17 1 0.194583 0.610831 0.445488 1\n Tb Tb18 1 0.388302 0.223396 0.319385 1\n Tb Tb19 1 0.138526 0.722949 0.379962 1\n Tb Tb20 1 0.888887 0.222227 0.438510 1\n Tb Tb21 1 0.333085 0.333829 0.330622 1\n Tb Tb22 1 0.083364 0.833272 0.396573 1\n Tb Tb23 1 0.833552 0.332895 0.452835 1\n Tb Tb24 1 0.861247 0.277504 0.370520 1\n Tb Tb25 1 0.611079 0.777841 0.425633 1\n Tb Tb26 1 0.360959 0.278081 0.490194 1\n Tb Tb27 1 0.110518 0.778964 0.308582 1\n Tb Tb28 1 0.805127 0.389749 0.298791 1\n Tb Tb29 1 0.555453 0.889096 0.360198 1\n Tb Tb30 1 0.305621 0.388760 0.418375 1\n Tb Tb31 1 0.055649 0.888704 0.480163 1\n Tb Tb32 1 0.999949 0.000101 0.736966 1\n Tb Tb33 1 0.749976 0.500047 0.561599 1\n Tb Tb34 1 0.499950 0.000101 0.621056 1\n Tb Tb35 1 0.250275 0.499451 0.683118 1\n Tb Tb36 1 0.277780 0.444439 0.596213 1\n Tb Tb37 1 0.028141 0.943717 0.654761 1\n Tb Tb38 1 0.778365 0.443270 0.715338 1\n Tb Tb39 1 0.527841 0.944317 0.530902 1\n Tb Tb40 1 0.972083 0.055836 0.589234 1\n Tb Tb41 1 0.721980 0.556041 0.641547 1\n Tb Tb42 1 0.472850 0.054300 0.710036 1\n Tb Tb43 1 0.222413 0.555175 0.521946 1\n Tb Tb44 1 0.916462 0.167077 0.600986 1\n Tb Tb45 1 0.666956 0.666090 0.662006 1\n Tb Tb46 1 0.415791 0.168420 0.718648 1\n Tb Tb47 1 0.166569 0.666862 0.542071 1\n Tb Tb48 1 0.944253 0.111492 0.512776 1\n Tb Tb49 1 0.694228 0.611542 0.572668 1\n Tb Tb50 1 0.444460 0.111078 0.637172 1\n Tb Tb51 1 0.195137 0.609724 0.692137 1\n Tb Tb52 1 0.388877 0.222247 0.564952 1\n Tb Tb53 1 0.138462 0.723077 0.623606 1\n Tb Tb54 1 0.888656 0.222689 0.684245 1\n Tb Tb55 1 0.638826 0.722349 0.503821 1\n Tb Tb56 1 0.333114 0.333771 0.581887 1\n Tb Tb57 1 0.083302 0.833394 0.638149 1\n Tb Tb58 1 0.833581 0.332837 0.704100 1\n Tb Tb59 1 0.583333 0.833333 0.517361 1\n Tb Tb60 1 0.861046 0.277907 0.616347 1\n Tb Tb61 1 0.611214 0.777571 0.674524 1\n Tb Tb62 1 0.361540 0.276918 0.735931 1\n Tb Tb63 1 0.111018 0.777963 0.554559 1\n Tb Tb64 1 0.805708 0.388586 0.544528 1\n Tb Tb65 1 0.555588 0.888826 0.609089 1\n Tb Tb66 1 0.305420 0.389163 0.664202 1\n Tb Tb67 1 0.056149 0.887703 0.726140 1\n", "surface_energy": 1.0299150608402643, "surface_energy_EV_PER_ANG2": 0.06428224495059798, "tasks": { "OUC": 1796, "slab": 2919 } }, { "area_fraction": 0.6104342849967478, "initial_structure": "# generated using pymatgen\ndata_Tb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59215533\n_cell_length_b 26.80891848\n_cell_length_c 24.89068964\n_cell_angle_alpha 103.41717515\n_cell_angle_beta 90.00447114\n_cell_angle_gamma 82.29203623\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb\n_chemical_formula_sum Tb36\n_cell_volume 2309.32930285\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.000000 0.000000 0.479167 1\n Tb Tb2 1 0.500000 0.000000 0.354167 1\n Tb Tb3 1 0.611203 0.888817 0.493041 1\n Tb Tb4 1 0.111203 0.888817 0.368041 1\n Tb Tb5 1 0.888797 0.111183 0.340293 1\n Tb Tb6 1 0.388797 0.111183 0.465293 1\n Tb Tb7 1 0.666667 0.333333 0.395833 1\n Tb Tb8 1 0.166667 0.333333 0.270833 1\n Tb Tb9 1 0.777870 0.222150 0.284707 1\n Tb Tb10 1 0.277870 0.222150 0.409707 1\n Tb Tb11 1 0.055463 0.444516 0.381959 1\n Tb Tb12 1 0.555463 0.444516 0.256959 1\n Tb Tb13 1 0.833333 0.666667 0.437500 1\n Tb Tb14 1 0.333333 0.666667 0.312500 1\n Tb Tb15 1 0.444537 0.555484 0.451374 1\n Tb Tb16 1 0.944537 0.555484 0.326374 1\n Tb Tb17 1 0.222130 0.777850 0.423626 1\n Tb Tb18 1 0.722130 0.777850 0.298626 1\n Tb Tb19 1 0.000000 0.000000 0.729167 1\n Tb Tb20 1 0.500000 0.000000 0.604167 1\n Tb Tb21 1 0.611203 0.888817 0.743041 1\n Tb Tb22 1 0.111203 0.888817 0.618041 1\n Tb Tb23 1 0.888797 0.111183 0.590293 1\n Tb Tb24 1 0.388797 0.111183 0.715293 1\n Tb Tb25 1 0.666667 0.333333 0.645833 1\n Tb Tb26 1 0.166667 0.333333 0.520833 1\n Tb Tb27 1 0.777870 0.222150 0.534707 1\n Tb Tb28 1 0.277870 0.222150 0.659707 1\n Tb Tb29 1 0.055463 0.444516 0.631959 1\n Tb Tb30 1 0.555463 0.444516 0.506959 1\n Tb Tb31 1 0.833333 0.666667 0.687500 1\n Tb Tb32 1 0.333333 0.666667 0.562500 1\n Tb Tb33 1 0.444537 0.555484 0.701374 1\n Tb Tb34 1 0.944537 0.555484 0.576374 1\n Tb Tb35 1 0.222130 0.777850 0.673626 1\n Tb Tb36 1 0.722130 0.777850 0.548626 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Tb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59215533\n_cell_length_b 26.80891848\n_cell_length_c 24.89068964\n_cell_angle_alpha 103.41717515\n_cell_angle_beta 90.00447114\n_cell_angle_gamma 82.29203623\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb\n_chemical_formula_sum Tb36\n_cell_volume 2309.32930285\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.000903 0.999135 0.475914 1\n Tb Tb2 1 0.501395 0.998504 0.355357 1\n Tb Tb3 1 0.611013 0.889186 0.494207 1\n Tb Tb4 1 0.112518 0.887507 0.374572 1\n Tb Tb5 1 0.886968 0.112703 0.344333 1\n Tb Tb6 1 0.389942 0.109968 0.464243 1\n Tb Tb7 1 0.667239 0.332831 0.394579 1\n Tb Tb8 1 0.164542 0.335394 0.274586 1\n Tb Tb9 1 0.774241 0.225755 0.289315 1\n Tb Tb10 1 0.278624 0.221305 0.408923 1\n Tb Tb11 1 0.055026 0.445045 0.380173 1\n Tb Tb12 1 0.552499 0.447508 0.261549 1\n Tb Tb13 1 0.834292 0.665828 0.435059 1\n Tb Tb14 1 0.332735 0.667307 0.313158 1\n Tb Tb15 1 0.443875 0.556306 0.452518 1\n Tb Tb16 1 0.944577 0.555315 0.332753 1\n Tb Tb17 1 0.222615 0.777384 0.421597 1\n Tb Tb18 1 0.720666 0.779343 0.302778 1\n Tb Tb19 1 0.002108 0.997956 0.725414 1\n Tb Tb20 1 0.499417 0.000513 0.605416 1\n Tb Tb21 1 0.614153 0.885840 0.738456 1\n Tb Tb22 1 0.111633 0.888294 0.619830 1\n Tb Tb23 1 0.888046 0.112027 0.591081 1\n Tb Tb24 1 0.392415 0.107589 0.710688 1\n Tb Tb25 1 0.665294 0.334809 0.644646 1\n Tb Tb26 1 0.165770 0.334193 0.524091 1\n Tb Tb27 1 0.776729 0.223362 0.535766 1\n Tb Tb28 1 0.279702 0.220630 0.655670 1\n Tb Tb29 1 0.054164 0.445813 0.625434 1\n Tb Tb30 1 0.555654 0.444147 0.505793 1\n Tb Tb31 1 0.833929 0.666025 0.686847 1\n Tb Tb32 1 0.332369 0.667507 0.564927 1\n Tb Tb33 1 0.446010 0.553979 0.697221 1\n Tb Tb34 1 0.944061 0.555942 0.578404 1\n Tb Tb35 1 0.222086 0.778022 0.667232 1\n Tb Tb36 1 0.722790 0.777028 0.547469 1\n", "surface_energy": 0.9810865440976858, "surface_energy_EV_PER_ANG2": 0.061234608506423656, "tasks": { "OUC": 1795, "slab": 2330 } }, { "area_fraction": 0.00891246988600478, "initial_structure": "# generated using pymatgen\ndata_Tb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.22210835\n_cell_length_b 26.07690269\n_cell_length_c 21.54860345\n_cell_angle_alpha 97.91620730\n_cell_angle_beta 89.99999658\n_cell_angle_gamma 89.99682490\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb\n_chemical_formula_sum Tb54\n_cell_volume 3463.01417574\n_cell_formula_units_Z 54\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.000000 0.000000 0.402778 1\n Tb Tb2 1 0.500000 0.000000 0.319444 1\n Tb Tb3 1 0.333345 0.111178 0.254641 1\n Tb Tb4 1 0.833345 0.111178 0.337974 1\n Tb Tb5 1 0.166655 0.888822 0.300915 1\n Tb Tb6 1 0.666655 0.888822 0.384248 1\n Tb Tb7 1 0.166667 0.666667 0.263889 1\n Tb Tb8 1 0.666667 0.666667 0.347222 1\n Tb Tb9 1 0.000012 0.777845 0.365752 1\n Tb Tb10 1 0.500012 0.777845 0.282419 1\n Tb Tb11 1 0.333321 0.555488 0.328693 1\n Tb Tb12 1 0.833321 0.555488 0.412026 1\n Tb Tb13 1 0.333333 0.333333 0.291667 1\n Tb Tb14 1 0.833333 0.333333 0.375000 1\n Tb Tb15 1 0.166679 0.444512 0.393530 1\n Tb Tb16 1 0.666679 0.444512 0.310196 1\n Tb Tb17 1 0.999988 0.222155 0.273137 1\n Tb Tb18 1 0.499988 0.222155 0.356470 1\n Tb Tb19 1 0.000000 0.000000 0.569444 1\n Tb Tb20 1 0.500000 0.000000 0.486111 1\n Tb Tb21 1 0.333345 0.111178 0.421307 1\n Tb Tb22 1 0.833345 0.111178 0.504641 1\n Tb Tb23 1 0.166655 0.888822 0.467582 1\n Tb Tb24 1 0.666655 0.888822 0.550915 1\n Tb Tb25 1 0.166667 0.666667 0.430556 1\n Tb Tb26 1 0.666667 0.666667 0.513889 1\n Tb Tb27 1 0.000012 0.777845 0.532419 1\n Tb Tb28 1 0.500012 0.777845 0.449085 1\n Tb Tb29 1 0.333321 0.555488 0.495359 1\n Tb Tb30 1 0.833321 0.555488 0.578693 1\n Tb Tb31 1 0.333333 0.333333 0.458333 1\n Tb Tb32 1 0.833333 0.333333 0.541667 1\n Tb Tb33 1 0.166679 0.444512 0.560196 1\n Tb Tb34 1 0.666679 0.444512 0.476863 1\n Tb Tb35 1 0.999988 0.222155 0.439804 1\n Tb Tb36 1 0.499988 0.222155 0.523137 1\n Tb Tb37 1 0.000000 0.000000 0.736111 1\n Tb Tb38 1 0.500000 0.000000 0.652778 1\n Tb Tb39 1 0.333345 0.111178 0.587974 1\n Tb Tb40 1 0.833345 0.111178 0.671307 1\n Tb Tb41 1 0.166655 0.888822 0.634248 1\n Tb Tb42 1 0.666655 0.888822 0.717582 1\n Tb Tb43 1 0.166667 0.666667 0.597222 1\n Tb Tb44 1 0.666667 0.666667 0.680556 1\n Tb Tb45 1 0.000012 0.777845 0.699085 1\n Tb Tb46 1 0.500012 0.777845 0.615752 1\n Tb Tb47 1 0.333321 0.555488 0.662026 1\n Tb Tb48 1 0.833321 0.555488 0.745359 1\n Tb Tb49 1 0.333333 0.333333 0.625000 1\n Tb Tb50 1 0.833333 0.333333 0.708333 1\n Tb Tb51 1 0.166679 0.444512 0.726863 1\n Tb Tb52 1 0.666679 0.444512 0.643530 1\n Tb Tb53 1 0.999988 0.222155 0.606470 1\n Tb Tb54 1 0.499988 0.222155 0.689804 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Tb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.22210835\n_cell_length_b 26.07690269\n_cell_length_c 21.54860345\n_cell_angle_alpha 97.91620730\n_cell_angle_beta 89.99999658\n_cell_angle_gamma 89.99682490\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb\n_chemical_formula_sum Tb54\n_cell_volume 3463.01417574\n_cell_formula_units_Z 54\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.006889 0.999611 0.405345 1\n Tb Tb2 1 0.505918 0.999840 0.322544 1\n Tb Tb3 1 0.348121 0.122224 0.261231 1\n Tb Tb4 1 0.834697 0.111490 0.339682 1\n Tb Tb5 1 0.136652 0.884566 0.301596 1\n Tb Tb6 1 0.656005 0.889601 0.386813 1\n Tb Tb7 1 0.157349 0.679017 0.272776 1\n Tb Tb8 1 0.656410 0.666623 0.349103 1\n Tb Tb9 1 0.000769 0.779445 0.372198 1\n Tb Tb10 1 0.533211 0.781130 0.286430 1\n Tb Tb11 1 0.305417 0.553917 0.327416 1\n Tb Tb12 1 0.824346 0.555395 0.412409 1\n Tb Tb13 1 0.334417 0.331818 0.295976 1\n Tb Tb14 1 0.833546 0.333338 0.378597 1\n Tb Tb15 1 0.182358 0.443876 0.394723 1\n Tb Tb16 1 0.701458 0.445074 0.311425 1\n Tb Tb17 1 0.962557 0.223196 0.276355 1\n Tb Tb18 1 0.489901 0.223932 0.361935 1\n Tb Tb19 1 0.001863 0.000780 0.571473 1\n Tb Tb20 1 0.502367 0.000476 0.485333 1\n Tb Tb21 1 0.340391 0.111323 0.420103 1\n Tb Tb22 1 0.840952 0.111480 0.507127 1\n Tb Tb23 1 0.161811 0.888865 0.465035 1\n Tb Tb24 1 0.667233 0.889328 0.552030 1\n Tb Tb25 1 0.164804 0.665887 0.428527 1\n Tb Tb26 1 0.664300 0.666191 0.514667 1\n Tb Tb27 1 0.004856 0.777802 0.534966 1\n Tb Tb28 1 0.499434 0.777339 0.447970 1\n Tb Tb29 1 0.325714 0.555186 0.492873 1\n Tb Tb30 1 0.826275 0.555343 0.579897 1\n Tb Tb31 1 0.331977 0.333401 0.457137 1\n Tb Tb32 1 0.834689 0.333265 0.542863 1\n Tb Tb33 1 0.175644 0.445482 0.561283 1\n Tb Tb34 1 0.677429 0.444900 0.474044 1\n Tb Tb35 1 0.991023 0.221185 0.438717 1\n Tb Tb36 1 0.489238 0.221767 0.525956 1\n Tb Tb37 1 0.009318 0.987650 0.727224 1\n Tb Tb38 1 0.510257 0.000044 0.650897 1\n Tb Tb39 1 0.342320 0.111271 0.587591 1\n Tb Tb40 1 0.861249 0.112750 0.672584 1\n Tb Tb41 1 0.165898 0.887222 0.627802 1\n Tb Tb42 1 0.633456 0.885537 0.713571 1\n Tb Tb43 1 0.159778 0.667056 0.594655 1\n Tb Tb44 1 0.660749 0.666827 0.677456 1\n Tb Tb45 1 0.030015 0.782101 0.698404 1\n Tb Tb46 1 0.510662 0.777066 0.613187 1\n Tb Tb47 1 0.331969 0.555176 0.660318 1\n Tb Tb48 1 0.818545 0.544442 0.738769 1\n Tb Tb49 1 0.333120 0.333328 0.621403 1\n Tb Tb50 1 0.832249 0.334848 0.704024 1\n Tb Tb51 1 0.204110 0.443471 0.723645 1\n Tb Tb52 1 0.676766 0.442735 0.638065 1\n Tb Tb53 1 0.984309 0.222791 0.605277 1\n Tb Tb54 1 0.465209 0.221593 0.688575 1\n", "surface_energy": 1.0620553365661467, "surface_energy_EV_PER_ANG2": 0.06628828326923887, "tasks": { "OUC": 1798, "slab": 2549 } } ], "weighted_surface_energy": 0.9853176698251317, "weighted_surface_energy_EV_PER_ANG2": 0.061498694614851426 }, { "e_above_hull": 0, "material_id": "mp-23152", "polymorph": 0, "pretty_formula": "Bi", "shape_factor": 5.445466144054642, "spacegroup": { "number": 166, "symbol": "R-3m" }, "surface_anisotropy": 0.21214576508238472, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84142041\n_cell_length_b 6.65943848\n_cell_length_c 27.49769100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 94.35707481\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi12\n_cell_volume 883.994748357\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.467503 0.765681 0.125000 1\n Bi Bi2 1 0.967503 0.265681 0.041667 1\n Bi Bi3 1 0.532497 0.234319 0.125000 1\n Bi Bi4 1 0.032497 0.734319 0.041667 1\n Bi Bi5 1 0.467503 0.765681 0.291667 1\n Bi Bi6 1 0.967503 0.265681 0.208333 1\n Bi Bi7 1 0.532497 0.234319 0.291667 1\n Bi Bi8 1 0.032497 0.734319 0.208333 1\n Bi Bi9 1 0.467503 0.765681 0.458333 1\n Bi Bi10 1 0.967503 0.265681 0.375000 1\n Bi Bi11 1 0.532497 0.234319 0.458333 1\n Bi Bi12 1 0.032497 0.734319 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84142041\n_cell_length_b 6.65943848\n_cell_length_c 27.49769100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 94.35707481\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi12\n_cell_volume 883.994748357\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.458999 0.766969 0.116331 1\n Bi Bi2 1 0.030247 0.273560 0.045084 1\n Bi Bi3 1 0.541001 0.233031 0.116331 1\n Bi Bi4 1 0.969753 0.726440 0.045084 1\n Bi Bi5 1 0.489828 0.769685 0.286498 1\n Bi Bi6 1 0.989828 0.269685 0.213502 1\n Bi Bi7 1 0.510172 0.230315 0.286498 1\n Bi Bi8 1 0.010172 0.730315 0.213502 1\n Bi Bi9 1 0.530247 0.773560 0.454916 1\n Bi Bi10 1 0.958999 0.266969 0.383669 1\n Bi Bi11 1 0.469753 0.226440 0.454916 1\n Bi Bi12 1 0.041001 0.733031 0.383669 1\n", "surface_energy": 0.36702147306585736, "surface_energy_EV_PER_ANG2": 0.02290767960466588, "tasks": { "OUC": 1855, "slab": 1971 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.14344825\n_cell_length_b 12.11251703\n_cell_length_c 27.51447857\n_cell_angle_alpha 79.17661699\n_cell_angle_beta 89.92205764\n_cell_angle_gamma 90.01701980\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi54\n_cell_volume 3975.04365994\n_cell_formula_units_Z 54\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.900671 0.777740 0.009256 1\n Bi Bi2 1 0.900696 0.444432 0.120360 1\n Bi Bi3 1 0.900682 0.111069 0.064827 1\n Bi Bi4 1 0.099304 0.555568 0.027789 1\n Bi Bi5 1 0.099329 0.222260 0.138893 1\n Bi Bi6 1 0.099318 0.888931 0.083322 1\n Bi Bi7 1 0.567324 0.555524 0.027780 1\n Bi Bi8 1 0.567380 0.222205 0.138877 1\n Bi Bi9 1 0.567313 0.888861 0.083335 1\n Bi Bi10 1 0.765987 0.666689 0.101848 1\n Bi Bi11 1 0.766016 0.333362 0.046301 1\n Bi Bi12 1 0.765965 0.000028 0.157421 1\n Bi Bi13 1 0.233984 0.666638 0.101848 1\n Bi Bi14 1 0.234013 0.333311 0.046301 1\n Bi Bi15 1 0.234035 0.999972 0.157395 1\n Bi Bi16 1 0.432620 0.777795 0.009272 1\n Bi Bi17 1 0.432676 0.444476 0.120369 1\n Bi Bi18 1 0.432687 0.111139 0.064814 1\n Bi Bi19 1 0.900671 0.777740 0.175923 1\n Bi Bi20 1 0.900696 0.444432 0.287027 1\n Bi Bi21 1 0.900682 0.111069 0.231494 1\n Bi Bi22 1 0.099304 0.555568 0.194456 1\n Bi Bi23 1 0.099329 0.222260 0.305560 1\n Bi Bi24 1 0.099318 0.888931 0.249989 1\n Bi Bi25 1 0.567324 0.555524 0.194447 1\n Bi Bi26 1 0.567380 0.222205 0.305544 1\n Bi Bi27 1 0.567313 0.888861 0.250002 1\n Bi Bi28 1 0.765987 0.666689 0.268515 1\n Bi Bi29 1 0.766016 0.333362 0.212968 1\n Bi Bi30 1 0.765965 0.000028 0.324088 1\n Bi Bi31 1 0.233984 0.666638 0.268515 1\n Bi Bi32 1 0.234013 0.333311 0.212968 1\n Bi Bi33 1 0.234035 0.999972 0.324061 1\n Bi Bi34 1 0.432620 0.777795 0.175939 1\n Bi Bi35 1 0.432676 0.444476 0.287036 1\n Bi Bi36 1 0.432687 0.111139 0.231481 1\n Bi Bi37 1 0.900671 0.777740 0.342589 1\n Bi Bi38 1 0.900696 0.444432 0.453694 1\n Bi Bi39 1 0.900682 0.111069 0.398160 1\n Bi Bi40 1 0.099304 0.555568 0.361122 1\n Bi Bi41 1 0.099329 0.222260 0.472227 1\n Bi Bi42 1 0.099318 0.888931 0.416656 1\n Bi Bi43 1 0.567324 0.555524 0.361114 1\n Bi Bi44 1 0.567380 0.222205 0.472211 1\n Bi Bi45 1 0.567313 0.888861 0.416669 1\n Bi Bi46 1 0.765987 0.666689 0.435181 1\n Bi Bi47 1 0.766016 0.333362 0.379635 1\n Bi Bi48 1 0.765965 0.000028 0.490755 1\n Bi Bi49 1 0.233984 0.666638 0.435181 1\n Bi Bi50 1 0.234013 0.333311 0.379635 1\n Bi Bi51 1 0.234035 0.999972 0.490728 1\n Bi Bi52 1 0.432620 0.777795 0.342605 1\n Bi Bi53 1 0.432676 0.444476 0.453702 1\n Bi Bi54 1 0.432687 0.111139 0.398147 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.14344825\n_cell_length_b 12.11251703\n_cell_length_c 27.51447857\n_cell_angle_alpha 79.17661699\n_cell_angle_beta 89.92205764\n_cell_angle_gamma 90.01701980\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi54\n_cell_volume 3975.04365994\n_cell_formula_units_Z 54\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.908863 0.705380 0.005682 1\n Bi Bi2 1 0.856397 0.433412 0.119765 1\n Bi Bi3 1 0.894417 0.124917 0.073963 1\n Bi Bi4 1 0.078903 0.555249 0.072982 1\n Bi Bi5 1 0.088133 0.213495 0.133636 1\n Bi Bi6 1 0.008074 0.874117 0.062021 1\n Bi Bi7 1 0.535977 0.584076 0.028671 1\n Bi Bi8 1 0.554421 0.241042 0.127552 1\n Bi Bi9 1 0.563765 0.904299 0.093738 1\n Bi Bi10 1 0.732835 0.661728 0.089234 1\n Bi Bi11 1 0.733054 0.321901 0.046085 1\n Bi Bi12 1 0.761150 0.005421 0.165529 1\n Bi Bi13 1 0.230170 0.761449 0.106192 1\n Bi Bi14 1 0.214965 0.359574 0.046740 1\n Bi Bi15 1 0.247567 0.004149 0.145778 1\n Bi Bi16 1 0.410998 0.800911 0.023592 1\n Bi Bi17 1 0.393292 0.447153 0.111835 1\n Bi Bi18 1 0.418887 0.108934 0.064190 1\n Bi Bi19 1 0.891807 0.789240 0.167934 1\n Bi Bi20 1 0.911004 0.464377 0.274907 1\n Bi Bi21 1 0.922464 0.119583 0.241529 1\n Bi Bi22 1 0.109762 0.565025 0.198017 1\n Bi Bi23 1 0.099363 0.218964 0.305686 1\n Bi Bi24 1 0.086858 0.876210 0.239156 1\n Bi Bi25 1 0.567318 0.558753 0.194430 1\n Bi Bi26 1 0.556876 0.212810 0.301918 1\n Bi Bi27 1 0.579805 0.901720 0.260751 1\n Bi Bi28 1 0.744185 0.658133 0.258551 1\n Bi Bi29 1 0.755701 0.313385 0.224999 1\n Bi Bi30 1 0.774871 0.988446 0.332106 1\n Bi Bi31 1 0.242119 0.680410 0.272258 1\n Bi Bi32 1 0.240891 0.343914 0.218165 1\n Bi Bi33 1 0.227403 0.000375 0.309604 1\n Bi Bi34 1 0.439239 0.777454 0.190335 1\n Bi Bi35 1 0.425799 0.434036 0.281986 1\n Bi Bi36 1 0.424429 0.097464 0.227680 1\n Bi Bi37 1 0.905546 0.772274 0.334514 1\n Bi Bi38 1 0.933465 0.455690 0.453790 1\n Bi Bi39 1 0.933816 0.115934 0.410829 1\n Bi Bi40 1 0.112280 0.536527 0.372383 1\n Bi Bi41 1 0.130702 0.193626 0.471364 1\n Bi Bi42 1 0.102907 0.873504 0.406205 1\n Bi Bi43 1 0.578510 0.564389 0.366436 1\n Bi Bi44 1 0.587707 0.222599 0.427055 1\n Bi Bi45 1 0.658597 0.903754 0.438032 1\n Bi Bi46 1 0.772255 0.652872 0.426064 1\n Bi Bi47 1 0.810179 0.344231 0.380115 1\n Bi Bi48 1 0.757760 0.072534 0.494401 1\n Bi Bi49 1 0.247685 0.668851 0.435700 1\n Bi Bi50 1 0.273608 0.330593 0.388320 1\n Bi Bi51 1 0.255717 0.976845 0.476349 1\n Bi Bi52 1 0.419005 0.773708 0.354093 1\n Bi Bi53 1 0.451952 0.418257 0.453417 1\n Bi Bi54 1 0.436548 0.016307 0.393768 1\n", "surface_energy": 0.3732515844809836, "surface_energy_EV_PER_ANG2": 0.02329653259195002, "tasks": { "OUC": 1859, "slab": 2551 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58129224\n_cell_length_b 24.74532504\n_cell_length_c 31.71597693\n_cell_angle_alpha 99.14358590\n_cell_angle_beta 90.00529642\n_cell_angle_gamma 84.71676947\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi48\n_cell_volume 3534.34508371\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.974948 0.049686 0.339639 1\n Bi Bi2 1 0.724859 0.549677 0.402142 1\n Bi Bi3 1 0.474948 0.049686 0.464639 1\n Bi Bi4 1 0.224859 0.549677 0.277142 1\n Bi Bi5 1 0.275141 0.450323 0.347858 1\n Bi Bi6 1 0.025052 0.950315 0.410361 1\n Bi Bi7 1 0.775141 0.450323 0.472858 1\n Bi Bi8 1 0.525052 0.950315 0.285361 1\n Bi Bi9 1 0.391603 0.216370 0.318803 1\n Bi Bi10 1 0.141592 0.716331 0.381309 1\n Bi Bi11 1 0.891603 0.216370 0.443803 1\n Bi Bi12 1 0.641592 0.716331 0.256309 1\n Bi Bi13 1 0.941758 0.116987 0.264520 1\n Bi Bi14 1 0.691751 0.616976 0.327036 1\n Bi Bi15 1 0.441758 0.116987 0.389520 1\n Bi Bi16 1 0.191751 0.616976 0.452036 1\n Bi Bi17 1 0.808249 0.383024 0.297964 1\n Bi Bi18 1 0.558242 0.883013 0.360480 1\n Bi Bi19 1 0.308249 0.383024 0.422964 1\n Bi Bi20 1 0.058242 0.883013 0.485480 1\n Bi Bi21 1 0.858408 0.283669 0.368691 1\n Bi Bi22 1 0.608397 0.783630 0.431197 1\n Bi Bi23 1 0.358408 0.283669 0.493691 1\n Bi Bi24 1 0.108397 0.783630 0.306197 1\n Bi Bi25 1 0.974948 0.049686 0.589639 1\n Bi Bi26 1 0.724859 0.549677 0.652142 1\n Bi Bi27 1 0.474948 0.049686 0.714639 1\n Bi Bi28 1 0.224859 0.549677 0.527142 1\n Bi Bi29 1 0.275141 0.450323 0.597858 1\n Bi Bi30 1 0.025052 0.950315 0.660361 1\n Bi Bi31 1 0.775141 0.450323 0.722858 1\n Bi Bi32 1 0.525052 0.950315 0.535361 1\n Bi Bi33 1 0.391603 0.216370 0.568803 1\n Bi Bi34 1 0.141592 0.716331 0.631309 1\n Bi Bi35 1 0.891603 0.216370 0.693803 1\n Bi Bi36 1 0.641592 0.716331 0.506309 1\n Bi Bi37 1 0.941758 0.116987 0.514520 1\n Bi Bi38 1 0.691751 0.616976 0.577036 1\n Bi Bi39 1 0.441758 0.116987 0.639520 1\n Bi Bi40 1 0.191751 0.616976 0.702036 1\n Bi Bi41 1 0.808249 0.383024 0.547964 1\n Bi Bi42 1 0.558242 0.883013 0.610480 1\n Bi Bi43 1 0.308249 0.383024 0.672964 1\n Bi Bi44 1 0.058242 0.883013 0.735480 1\n Bi Bi45 1 0.858408 0.283669 0.618691 1\n Bi Bi46 1 0.608397 0.783630 0.681197 1\n Bi Bi47 1 0.358408 0.283669 0.743691 1\n Bi Bi48 1 0.108397 0.783630 0.556197 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58129224\n_cell_length_b 24.74532504\n_cell_length_c 31.71597693\n_cell_angle_alpha 99.14358590\n_cell_angle_beta 90.00529642\n_cell_angle_gamma 84.71676947\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi48\n_cell_volume 3534.34508371\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.967566 0.063199 0.364440 1\n Bi Bi2 1 0.724915 0.549698 0.404136 1\n Bi Bi3 1 0.479712 0.039725 0.465557 1\n Bi Bi4 1 0.215936 0.565694 0.269655 1\n Bi Bi5 1 0.260249 0.477749 0.328501 1\n Bi Bi6 1 0.028003 0.942609 0.414988 1\n Bi Bi7 1 0.767072 0.466917 0.472476 1\n Bi Bi8 1 0.499758 0.998451 0.312942 1\n Bi Bi9 1 0.393008 0.210013 0.336520 1\n Bi Bi10 1 0.139961 0.719168 0.390225 1\n Bi Bi11 1 0.865863 0.265950 0.427766 1\n Bi Bi12 1 0.641182 0.716187 0.262207 1\n Bi Bi13 1 0.930413 0.134755 0.294475 1\n Bi Bi14 1 0.684841 0.628700 0.321078 1\n Bi Bi15 1 0.412437 0.171292 0.426390 1\n Bi Bi16 1 0.191996 0.615751 0.452360 1\n Bi Bi17 1 0.790331 0.417258 0.276459 1\n Bi Bi18 1 0.552925 0.892385 0.355966 1\n Bi Bi19 1 0.311455 0.371755 0.406029 1\n Bi Bi20 1 0.058641 0.882703 0.492956 1\n Bi Bi21 1 0.830883 0.333667 0.340370 1\n Bi Bi22 1 0.603305 0.793187 0.433929 1\n Bi Bi23 1 0.355706 0.286597 0.498485 1\n Bi Bi24 1 0.108630 0.781665 0.312012 1\n Bi Bi25 1 0.972014 0.057384 0.585012 1\n Bi Bi26 1 0.739698 0.522256 0.671509 1\n Bi Bi27 1 0.500292 0.001545 0.687054 1\n Bi Bi28 1 0.232956 0.533095 0.527531 1\n Bi Bi29 1 0.275068 0.450310 0.595868 1\n Bi Bi30 1 0.032488 0.936794 0.635551 1\n Bi Bi31 1 0.784038 0.434311 0.730364 1\n Bi Bi32 1 0.520314 0.960281 0.534437 1\n Bi Bi33 1 0.396700 0.206814 0.566070 1\n Bi Bi34 1 0.169074 0.666339 0.659642 1\n Bi Bi35 1 0.891320 0.218330 0.687972 1\n Bi Bi36 1 0.644299 0.713399 0.501515 1\n Bi Bi37 1 0.941375 0.117298 0.507044 1\n Bi Bi38 1 0.688528 0.628248 0.593984 1\n Bi Bi39 1 0.447088 0.107607 0.644028 1\n Bi Bi40 1 0.209642 0.582746 0.723546 1\n Bi Bi41 1 0.807975 0.384254 0.547643 1\n Bi Bi42 1 0.587563 0.828713 0.573609 1\n Bi Bi43 1 0.315156 0.371297 0.678913 1\n Bi Bi44 1 0.069601 0.865243 0.705522 1\n Bi Bi45 1 0.860076 0.280830 0.609769 1\n Bi Bi46 1 0.607018 0.789980 0.663477 1\n Bi Bi47 1 0.358775 0.283806 0.737788 1\n Bi Bi48 1 0.134155 0.734050 0.572233 1\n", "surface_energy": 0.3578193816449855, "surface_energy_EV_PER_ANG2": 0.022333330207064416, "tasks": { "OUC": 1863, "slab": 2554 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.93039467\n_cell_length_b 12.98667337\n_cell_length_c 27.50612264\n_cell_angle_alpha 110.67119219\n_cell_angle_beta 90.00000524\n_cell_angle_gamma 89.96650262\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi36\n_cell_volume 2650.46617442\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.166327 0.900637 0.302884 1\n Bi Bi2 1 0.666327 0.900637 0.386217 1\n Bi Bi3 1 0.333673 0.099363 0.252672 1\n Bi Bi4 1 0.833673 0.099363 0.336005 1\n Bi Bi5 1 0.332993 0.567303 0.330662 1\n Bi Bi6 1 0.832993 0.567303 0.413995 1\n Bi Bi7 1 0.000340 0.766030 0.363783 1\n Bi Bi8 1 0.500340 0.766030 0.280449 1\n Bi Bi9 1 0.999660 0.233970 0.275106 1\n Bi Bi10 1 0.499660 0.233970 0.358440 1\n Bi Bi11 1 0.167007 0.432697 0.391561 1\n Bi Bi12 1 0.667007 0.432697 0.308227 1\n Bi Bi13 1 0.166327 0.900637 0.469551 1\n Bi Bi14 1 0.666327 0.900637 0.552884 1\n Bi Bi15 1 0.333673 0.099363 0.419338 1\n Bi Bi16 1 0.833673 0.099363 0.502672 1\n Bi Bi17 1 0.332993 0.567303 0.497328 1\n Bi Bi18 1 0.832993 0.567303 0.580662 1\n Bi Bi19 1 0.000340 0.766030 0.530449 1\n Bi Bi20 1 0.500340 0.766030 0.447116 1\n Bi Bi21 1 0.999660 0.233970 0.441773 1\n Bi Bi22 1 0.499660 0.233970 0.525106 1\n Bi Bi23 1 0.167007 0.432697 0.558227 1\n Bi Bi24 1 0.667007 0.432697 0.474894 1\n Bi Bi25 1 0.166327 0.900637 0.636217 1\n Bi Bi26 1 0.666327 0.900637 0.719551 1\n Bi Bi27 1 0.333673 0.099363 0.586005 1\n Bi Bi28 1 0.833673 0.099363 0.669338 1\n Bi Bi29 1 0.332993 0.567303 0.663995 1\n Bi Bi30 1 0.832993 0.567303 0.747328 1\n Bi Bi31 1 0.000340 0.766030 0.697116 1\n Bi Bi32 1 0.500340 0.766030 0.613783 1\n Bi Bi33 1 0.999660 0.233970 0.608440 1\n Bi Bi34 1 0.499660 0.233970 0.691773 1\n Bi Bi35 1 0.167007 0.432697 0.724894 1\n Bi Bi36 1 0.667007 0.432697 0.641561 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.93039467\n_cell_length_b 12.98667337\n_cell_length_c 27.50612264\n_cell_angle_alpha 110.67119219\n_cell_angle_beta 90.00000524\n_cell_angle_gamma 89.96650262\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi36\n_cell_volume 2650.46617442\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.235524 0.920570 0.302845 1\n Bi Bi2 1 0.701026 0.902304 0.394267 1\n Bi Bi3 1 0.369094 0.095668 0.260970 1\n Bi Bi4 1 0.828918 0.091659 0.337101 1\n Bi Bi5 1 0.387392 0.599137 0.330581 1\n Bi Bi6 1 0.869829 0.566421 0.408235 1\n Bi Bi7 1 0.999166 0.743865 0.362349 1\n Bi Bi8 1 0.543178 0.771197 0.287357 1\n Bi Bi9 1 0.040725 0.215120 0.279892 1\n Bi Bi10 1 0.552568 0.272957 0.357166 1\n Bi Bi11 1 0.164942 0.400248 0.384574 1\n Bi Bi12 1 0.692985 0.437855 0.306889 1\n Bi Bi13 1 0.177381 0.893652 0.460669 1\n Bi Bi14 1 0.676651 0.925345 0.557864 1\n Bi Bi15 1 0.322800 0.068892 0.416036 1\n Bi Bi16 1 0.825241 0.104856 0.508235 1\n Bi Bi17 1 0.341427 0.561807 0.491766 1\n Bi Bi18 1 0.843866 0.597776 0.583962 1\n Bi Bi19 1 0.989292 0.773018 0.539332 1\n Bi Bi20 1 0.490012 0.741320 0.442135 1\n Bi Bi21 1 0.019229 0.228116 0.436377 1\n Bi Bi22 1 0.513757 0.243734 0.521085 1\n Bi Bi23 1 0.147438 0.438549 0.563619 1\n Bi Bi24 1 0.652910 0.422925 0.478912 1\n Bi Bi25 1 0.167500 0.922801 0.637652 1\n Bi Bi26 1 0.623496 0.895472 0.712644 1\n Bi Bi27 1 0.296835 0.100248 0.591766 1\n Bi Bi28 1 0.779273 0.067538 0.669420 1\n Bi Bi29 1 0.337748 0.575009 0.662902 1\n Bi Bi30 1 0.797570 0.570997 0.739030 1\n Bi Bi31 1 0.931138 0.746091 0.697152 1\n Bi Bi32 1 0.465643 0.764360 0.605735 1\n Bi Bi33 1 0.001725 0.266421 0.615427 1\n Bi Bi34 1 0.473690 0.228817 0.693112 1\n Bi Bi35 1 0.125935 0.451545 0.720111 1\n Bi Bi36 1 0.614099 0.393710 0.642831 1\n", "surface_energy": 0.3239616579626396, "surface_energy_EV_PER_ANG2": 0.0202200972134207, "tasks": { "OUC": 2185, "slab": 2320 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.92324701\n_cell_length_b 24.73157131\n_cell_length_c 27.52145900\n_cell_angle_alpha 95.32090587\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 80.77598934\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi72\n_cell_volume 5299.669914\n_cell_formula_units_Z 72\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.535604 0.532853 0.354385 1\n Bi Bi2 1 0.915214 0.060100 0.324185 1\n Bi Bi3 1 0.324620 0.057189 0.421805 1\n Bi Bi4 1 0.044774 0.537489 0.290096 1\n Bi Bi5 1 0.662898 0.926328 0.392872 1\n Bi Bi6 1 0.958605 0.446305 0.357929 1\n Bi Bi7 1 0.448080 0.437348 0.283590 1\n Bi Bi8 1 0.136223 0.937075 0.351818 1\n Bi Bi9 1 0.755277 0.690030 0.359769 1\n Bi Bi10 1 0.116170 0.219254 0.355662 1\n Bi Bi11 1 0.591638 0.212452 0.273922 1\n Bi Bi12 1 0.269073 0.697968 0.297276 1\n Bi Bi13 1 0.684524 0.600436 0.280998 1\n Bi Bi14 1 0.171724 0.122947 0.275687 1\n Bi Bi15 1 0.505206 0.123098 0.338175 1\n Bi Bi16 1 0.187581 0.612557 0.367873 1\n Bi Bi17 1 0.477234 0.867610 0.314505 1\n Bi Bi18 1 0.805445 0.369186 0.282417 1\n Bi Bi19 1 0.316984 0.372956 0.363090 1\n Bi Bi20 1 0.973692 0.835984 0.375319 1\n Bi Bi21 1 0.412958 0.772935 0.376529 1\n Bi Bi22 1 0.738765 0.282822 0.354670 1\n Bi Bi23 1 0.244898 0.287727 0.280329 1\n Bi Bi24 1 0.901568 0.758365 0.287678 1\n Bi Bi25 1 0.547419 0.549843 0.535596 1\n Bi Bi26 1 0.796521 0.042706 0.492281 1\n Bi Bi27 1 0.287681 0.047316 0.575136 1\n Bi Bi28 1 0.054705 0.548751 0.463343 1\n Bi Bi29 1 0.680210 0.947074 0.557243 1\n Bi Bi30 1 0.976332 0.459612 0.531386 1\n Bi Bi31 1 0.480148 0.463482 0.452707 1\n Bi Bi32 1 0.177154 0.953340 0.464854 1\n Bi Bi33 1 0.759700 0.700949 0.542011 1\n Bi Bi34 1 0.072858 0.213321 0.534654 1\n Bi Bi35 1 0.572583 0.220479 0.443620 1\n Bi Bi36 1 0.274297 0.710020 0.473198 1\n Bi Bi37 1 0.692433 0.614458 0.459266 1\n Bi Bi38 1 0.963017 0.119711 0.424186 1\n Bi Bi39 1 0.455457 0.124645 0.508412 1\n Bi Bi40 1 0.194759 0.622877 0.543226 1\n Bi Bi41 1 0.513234 0.874630 0.478528 1\n Bi Bi42 1 0.826792 0.390003 0.450376 1\n Bi Bi43 1 0.338964 0.392356 0.526821 1\n Bi Bi44 1 0.017288 0.870367 0.535865 1\n Bi Bi45 1 0.423775 0.780103 0.553876 1\n Bi Bi46 1 0.737289 0.292899 0.522575 1\n Bi Bi47 1 0.229941 0.294920 0.461143 1\n Bi Bi48 1 0.907229 0.773105 0.469993 1\n Bi Bi49 1 0.562952 0.565609 0.715891 1\n Bi Bi50 1 0.744772 0.041628 0.661267 1\n Bi Bi51 1 0.082964 0.040289 0.722570 1\n Bi Bi52 1 0.063723 0.556622 0.637332 1\n Bi Bi53 1 0.665150 0.955083 0.728919 1\n Bi Bi54 1 0.982251 0.468913 0.705997 1\n Bi Bi55 1 0.493143 0.475702 0.637399 1\n Bi Bi56 1 0.138916 0.945322 0.641639 1\n Bi Bi57 1 0.793160 0.726616 0.710752 1\n Bi Bi58 1 0.115941 0.229819 0.647917 1\n Bi Bi59 1 0.590066 0.240511 0.607878 1\n Bi Bi60 1 0.291922 0.723093 0.647087 1\n Bi Bi61 1 0.706229 0.631095 0.640148 1\n Bi Bi62 1 0.926986 0.110902 0.578644 1\n Bi Bi63 1 0.338745 0.105293 0.675651 1\n Bi Bi64 1 0.204524 0.632119 0.715318 1\n Bi Bi65 1 0.516958 0.884264 0.648835 1\n Bi Bi66 1 0.840056 0.394924 0.625801 1\n Bi Bi67 1 0.351164 0.407889 0.710607 1\n Bi Bi68 1 0.003800 0.875666 0.714945 1\n Bi Bi69 1 0.444528 0.800472 0.722765 1\n Bi Bi70 1 0.776100 0.298959 0.686521 1\n Bi Bi71 1 0.277585 0.330437 0.623217 1\n Bi Bi72 1 0.929820 0.790792 0.632026 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.92324701\n_cell_length_b 24.73157131\n_cell_length_c 27.52145900\n_cell_angle_alpha 95.32090587\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 80.77598934\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi72\n_cell_volume 5299.669914\n_cell_formula_units_Z 72\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.538607 0.530425 0.352353 1\n Bi Bi2 1 0.927569 0.059182 0.322822 1\n Bi Bi3 1 0.327217 0.061813 0.423217 1\n Bi Bi4 1 0.049867 0.535068 0.295042 1\n Bi Bi5 1 0.668589 0.925012 0.390338 1\n Bi Bi6 1 0.967590 0.448774 0.367306 1\n Bi Bi7 1 0.454524 0.434275 0.281415 1\n Bi Bi8 1 0.141694 0.937201 0.350097 1\n Bi Bi9 1 0.762092 0.688918 0.356816 1\n Bi Bi10 1 0.125736 0.217320 0.352174 1\n Bi Bi11 1 0.601949 0.215828 0.280377 1\n Bi Bi12 1 0.275393 0.695186 0.298812 1\n Bi Bi13 1 0.692642 0.597568 0.279275 1\n Bi Bi14 1 0.182714 0.120076 0.272596 1\n Bi Bi15 1 0.509665 0.120302 0.336879 1\n Bi Bi16 1 0.194367 0.611702 0.371276 1\n Bi Bi17 1 0.480938 0.865770 0.313118 1\n Bi Bi18 1 0.815409 0.371514 0.292046 1\n Bi Bi19 1 0.317789 0.368875 0.359168 1\n Bi Bi20 1 0.979981 0.835066 0.371626 1\n Bi Bi21 1 0.420298 0.771812 0.376472 1\n Bi Bi22 1 0.749622 0.284150 0.362847 1\n Bi Bi23 1 0.247851 0.285017 0.274882 1\n Bi Bi24 1 0.911537 0.756339 0.284390 1\n Bi Bi25 1 0.537132 0.548297 0.529990 1\n Bi Bi26 1 0.796584 0.043468 0.490003 1\n Bi Bi27 1 0.286942 0.046790 0.576207 1\n Bi Bi28 1 0.052049 0.551310 0.469086 1\n Bi Bi29 1 0.684853 0.948288 0.555144 1\n Bi Bi30 1 0.970976 0.464630 0.539679 1\n Bi Bi31 1 0.468076 0.460131 0.448706 1\n Bi Bi32 1 0.181057 0.954498 0.462993 1\n Bi Bi33 1 0.756433 0.700734 0.536603 1\n Bi Bi34 1 0.065408 0.212664 0.535713 1\n Bi Bi35 1 0.572737 0.222768 0.448976 1\n Bi Bi36 1 0.276418 0.710290 0.474112 1\n Bi Bi37 1 0.689323 0.613021 0.454644 1\n Bi Bi38 1 0.963604 0.121805 0.422169 1\n Bi Bi39 1 0.457964 0.125826 0.511916 1\n Bi Bi40 1 0.195681 0.626635 0.547639 1\n Bi Bi41 1 0.516339 0.875592 0.477123 1\n Bi Bi42 1 0.822016 0.393793 0.459160 1\n Bi Bi43 1 0.322294 0.390822 0.524025 1\n Bi Bi44 1 0.019983 0.870986 0.531300 1\n Bi Bi45 1 0.426789 0.782386 0.552891 1\n Bi Bi46 1 0.732228 0.294908 0.528455 1\n Bi Bi47 1 0.218817 0.291515 0.459113 1\n Bi Bi48 1 0.910590 0.773044 0.465835 1\n Bi Bi49 1 0.547584 0.564638 0.707910 1\n Bi Bi50 1 0.741926 0.040597 0.661637 1\n Bi Bi51 1 0.084667 0.036000 0.721895 1\n Bi Bi52 1 0.060133 0.561446 0.644226 1\n Bi Bi53 1 0.663922 0.953525 0.728637 1\n Bi Bi54 1 0.976279 0.474386 0.713775 1\n Bi Bi55 1 0.476486 0.473028 0.630998 1\n Bi Bi56 1 0.135973 0.942980 0.639319 1\n Bi Bi57 1 0.783067 0.723821 0.703081 1\n Bi Bi58 1 0.110309 0.229999 0.649293 1\n Bi Bi59 1 0.589176 0.242745 0.613991 1\n Bi Bi60 1 0.290371 0.724585 0.646923 1\n Bi Bi61 1 0.696650 0.628424 0.632187 1\n Bi Bi62 1 0.924666 0.109240 0.578183 1\n Bi Bi63 1 0.336172 0.104094 0.677054 1\n Bi Bi64 1 0.201600 0.639724 0.720179 1\n Bi Bi65 1 0.516572 0.884452 0.647339 1\n Bi Bi66 1 0.836745 0.400343 0.633354 1\n Bi Bi67 1 0.341873 0.408908 0.708490 1\n Bi Bi68 1 0.998773 0.872619 0.711864 1\n Bi Bi69 1 0.444515 0.802430 0.722016 1\n Bi Bi70 1 0.778263 0.301275 0.691591 1\n Bi Bi71 1 0.268922 0.329904 0.622226 1\n Bi Bi72 1 0.927424 0.789440 0.627009 1\n", "surface_energy": 0.33652910274939, "surface_energy_EV_PER_ANG2": 0.021004495456442708, "tasks": { "OUC": 1856, "slab": 2923 } }, { "area_fraction": 0.040820520315396853, "initial_structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.83187765\n_cell_length_b 10.35603933\n_cell_length_c 27.17985045\n_cell_angle_alpha 80.98652885\n_cell_angle_beta 86.51382351\n_cell_angle_gamma 80.81676369\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi18\n_cell_volume 1325.15003067\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.120810 0.170852 0.651896 1\n Bi Bi2 1 0.454143 0.559741 0.596340 1\n Bi Bi3 1 0.787477 0.781963 0.707451 1\n Bi Bi4 1 0.212523 0.884704 0.625882 1\n Bi Bi5 1 0.545857 0.106926 0.736993 1\n Bi Bi6 1 0.879190 0.495815 0.681438 1\n Bi Bi7 1 0.120810 0.337518 0.485229 1\n Bi Bi8 1 0.454143 0.726407 0.429673 1\n Bi Bi9 1 0.787477 0.948629 0.540784 1\n Bi Bi10 1 0.212523 0.051371 0.459216 1\n Bi Bi11 1 0.545857 0.273593 0.570327 1\n Bi Bi12 1 0.879190 0.662482 0.514771 1\n Bi Bi13 1 0.120810 0.504185 0.318562 1\n Bi Bi14 1 0.454143 0.893074 0.263007 1\n Bi Bi15 1 0.787477 0.115296 0.374118 1\n Bi Bi16 1 0.212523 0.218037 0.292549 1\n Bi Bi17 1 0.545857 0.440259 0.403660 1\n Bi Bi18 1 0.879190 0.829148 0.348104 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.83187765\n_cell_length_b 10.35603933\n_cell_length_c 27.17985045\n_cell_angle_alpha 80.98652885\n_cell_angle_beta 86.51382351\n_cell_angle_gamma 80.81676369\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi18\n_cell_volume 1325.15003067\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.108708 0.199854 0.653888 1\n Bi Bi2 1 0.480805 0.555994 0.618696 1\n Bi Bi3 1 0.777731 0.829763 0.707195 1\n Bi Bi4 1 0.322126 0.851868 0.632626 1\n Bi Bi5 1 0.610716 0.114688 0.724461 1\n Bi Bi6 1 0.986333 0.468534 0.689062 1\n Bi Bi7 1 0.057162 0.365166 0.482675 1\n Bi Bi8 1 0.442529 0.722283 0.446502 1\n Bi Bi9 1 0.722381 0.986583 0.538219 1\n Bi Bi10 1 0.277619 0.013417 0.461781 1\n Bi Bi11 1 0.557471 0.277717 0.553498 1\n Bi Bi12 1 0.942838 0.634834 0.517325 1\n Bi Bi13 1 0.013667 0.531466 0.310938 1\n Bi Bi14 1 0.389284 0.885312 0.275539 1\n Bi Bi15 1 0.677874 0.148132 0.367374 1\n Bi Bi16 1 0.222269 0.170237 0.292805 1\n Bi Bi17 1 0.519195 0.444005 0.381304 1\n Bi Bi18 1 0.891292 0.800146 0.346112 1\n", "surface_energy": 0.3052136201277191, "surface_energy_EV_PER_ANG2": 0.0190499366766244, "tasks": { "OUC": 2188, "slab": 2688 } }, { "area_fraction": 0.3651754256102164, "initial_structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58645478\n_cell_length_b 4.58645478\n_cell_length_c 24.22618800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99998239\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi6\n_cell_volume 441.336679997\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.666667 0.333333 0.049628 1\n Bi Bi2 1 0.333333 0.666667 0.450372 1\n Bi Bi3 1 0.333333 0.666667 0.216295 1\n Bi Bi4 1 0.000000 0.000000 0.117038 1\n Bi Bi5 1 0.000000 0.000000 0.382962 1\n Bi Bi6 1 0.666667 0.333333 0.283705 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58645478\n_cell_length_b 4.58645478\n_cell_length_c 24.22618800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99998239\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi6\n_cell_volume 441.336679997\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.666667 0.333333 0.046751 1\n Bi Bi2 1 0.333333 0.666667 0.453249 1\n Bi Bi3 1 0.333333 0.666667 0.216588 1\n Bi Bi4 1 0.000000 0.000000 0.113892 1\n Bi Bi5 1 0.000000 0.000000 0.386108 1\n Bi Bi6 1 0.666667 0.333333 0.283412 1\n", "surface_energy": 0.17102406595653347, "surface_energy_EV_PER_ANG2": 0.010674483089212932, "tasks": { "OUC": 1861, "slab": 1970 } }, { "area_fraction": 0.5940040540743868, "initial_structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58438896\n_cell_length_b 4.82779787\n_cell_length_c 22.66192811\n_cell_angle_alpha 92.40027479\n_cell_angle_beta 89.99998977\n_cell_angle_gamma 118.34573153\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi6\n_cell_volume 440.926792085\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.021146 0.042291 0.872357 1\n Bi Bi2 1 0.312188 0.624375 0.960977 1\n Bi Bi3 1 0.354479 0.708958 0.705690 1\n Bi Bi4 1 0.645521 0.291042 0.794310 1\n Bi Bi5 1 0.687812 0.375625 0.539023 1\n Bi Bi6 1 0.978854 0.957709 0.627643 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58438896\n_cell_length_b 4.82779787\n_cell_length_c 22.66192811\n_cell_angle_alpha 92.40027479\n_cell_angle_beta 89.99998977\n_cell_angle_gamma 118.34573153\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi6\n_cell_volume 440.926792085\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.999872 0.999744 0.889342 1\n Bi Bi2 1 0.338221 0.676441 0.958307 1\n Bi Bi3 1 0.330907 0.661814 0.715849 1\n Bi Bi4 1 0.669093 0.338186 0.784151 1\n Bi Bi5 1 0.661779 0.323559 0.541693 1\n Bi Bi6 1 0.000128 0.000256 0.610658 1\n", "surface_energy": 0.27233814040870663, "surface_energy_EV_PER_ANG2": 0.016998010531917074, "tasks": { "OUC": 1858, "slab": 1969 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.11286169\n_cell_length_b 12.98162416\n_cell_length_c 27.51622570\n_cell_angle_alpha 100.14979348\n_cell_angle_beta 79.12295023\n_cell_angle_gamma 74.52712169\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi54\n_cell_volume 3975.98119077\n_cell_formula_units_Z 54\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.844642 0.133661 0.345595 1\n Bi Bi2 1 0.182176 0.101375 0.411072 1\n Bi Bi3 1 0.528440 0.109354 0.307871 1\n Bi Bi4 1 0.802002 0.960484 0.265401 1\n Bi Bi5 1 0.129562 0.938716 0.323406 1\n Bi Bi6 1 0.482919 0.933058 0.366620 1\n Bi Bi7 1 0.967090 0.430958 0.361463 1\n Bi Bi8 1 0.305671 0.473618 0.299089 1\n Bi Bi9 1 0.626594 0.414206 0.323707 1\n Bi Bi10 1 0.890272 0.289345 0.277273 1\n Bi Bi11 1 0.244478 0.234842 0.335497 1\n Bi Bi12 1 0.566565 0.262381 0.401072 1\n Bi Bi13 1 0.754956 0.799460 0.326881 1\n Bi Bi14 1 0.083610 0.771442 0.386180 1\n Bi Bi15 1 0.399799 0.835715 0.274320 1\n Bi Bi16 1 0.694825 0.569322 0.407559 1\n Bi Bi17 1 0.046557 0.591320 0.302894 1\n Bi Bi18 1 0.434270 0.643557 0.326107 1\n Bi Bi19 1 0.855397 0.101211 0.512778 1\n Bi Bi20 1 0.182598 0.090659 0.575812 1\n Bi Bi21 1 0.514292 0.098665 0.473344 1\n Bi Bi22 1 0.817392 0.909378 0.424196 1\n Bi Bi23 1 0.144612 0.898797 0.487225 1\n Bi Bi24 1 0.485707 0.901335 0.526635 1\n Bi Bi25 1 0.975974 0.423242 0.533691 1\n Bi Bi26 1 0.289987 0.424514 0.406136 1\n Bi Bi27 1 0.632577 0.437618 0.489233 1\n Bi Bi28 1 0.918162 0.257755 0.450296 1\n Bi Bi29 1 0.250507 0.242675 0.508714 1\n Bi Bi30 1 0.590991 0.246194 0.554874 1\n Bi Bi31 1 0.749504 0.757329 0.491273 1\n Bi Bi32 1 0.081883 0.742207 0.549695 1\n Bi Bi33 1 0.409010 0.753712 0.445143 1\n Bi Bi34 1 0.710033 0.575468 0.593862 1\n Bi Bi35 1 0.024045 0.576773 0.466305 1\n Bi Bi36 1 0.367452 0.562322 0.510790 1\n Bi Bi37 1 0.870451 0.061313 0.676584 1\n Bi Bi38 1 0.197989 0.039526 0.734582 1\n Bi Bi39 1 0.517069 0.066877 0.633398 1\n Bi Bi40 1 0.817863 0.898612 0.588910 1\n Bi Bi41 1 0.155358 0.866332 0.654390 1\n Bi Bi42 1 0.471508 0.890607 0.692157 1\n Bi Bi43 1 0.953396 0.408713 0.697123 1\n Bi Bi44 1 0.305147 0.430652 0.592467 1\n Bi Bi45 1 0.565730 0.356466 0.673898 1\n Bi Bi46 1 0.916372 0.228609 0.613823 1\n Bi Bi47 1 0.245054 0.200572 0.673111 1\n Bi Bi48 1 0.600222 0.164300 0.725678 1\n Bi Bi49 1 0.755521 0.765179 0.664490 1\n Bi Bi50 1 0.109724 0.710677 0.722726 1\n Bi Bi51 1 0.433461 0.737624 0.598909 1\n Bi Bi52 1 0.694289 0.526434 0.700917 1\n Bi Bi53 1 0.032884 0.569038 0.638539 1\n Bi Bi54 1 0.373409 0.585801 0.676289 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.11286169\n_cell_length_b 12.98162416\n_cell_length_c 27.51622570\n_cell_angle_alpha 100.14979348\n_cell_angle_beta 79.12295023\n_cell_angle_gamma 74.52712169\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi54\n_cell_volume 3975.98119077\n_cell_formula_units_Z 54\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.848831 0.131154 0.344540 1\n Bi Bi2 1 0.179951 0.100723 0.409089 1\n Bi Bi3 1 0.526928 0.108417 0.305647 1\n Bi Bi4 1 0.798319 0.957895 0.266823 1\n Bi Bi5 1 0.128322 0.936224 0.322091 1\n Bi Bi6 1 0.478774 0.939601 0.368015 1\n Bi Bi7 1 0.968622 0.433645 0.361945 1\n Bi Bi8 1 0.309974 0.473170 0.300070 1\n Bi Bi9 1 0.638087 0.411266 0.323535 1\n Bi Bi10 1 0.900995 0.285322 0.276548 1\n Bi Bi11 1 0.240996 0.237212 0.334939 1\n Bi Bi12 1 0.569543 0.258702 0.398929 1\n Bi Bi13 1 0.749396 0.798616 0.329050 1\n Bi Bi14 1 0.080050 0.773697 0.386883 1\n Bi Bi15 1 0.399722 0.835456 0.275823 1\n Bi Bi16 1 0.696366 0.576102 0.406727 1\n Bi Bi17 1 0.051247 0.591533 0.302761 1\n Bi Bi18 1 0.442512 0.640169 0.325638 1\n Bi Bi19 1 0.855230 0.100839 0.512576 1\n Bi Bi20 1 0.186407 0.091386 0.574012 1\n Bi Bi21 1 0.511752 0.103031 0.475915 1\n Bi Bi22 1 0.813605 0.908622 0.425980 1\n Bi Bi23 1 0.144780 0.899181 0.487422 1\n Bi Bi24 1 0.488267 0.896976 0.524104 1\n Bi Bi25 1 0.971540 0.424532 0.533584 1\n Bi Bi26 1 0.294971 0.420125 0.406491 1\n Bi Bi27 1 0.633864 0.438693 0.486482 1\n Bi Bi28 1 0.915234 0.257721 0.449867 1\n Bi Bi29 1 0.246537 0.244584 0.505942 1\n Bi Bi30 1 0.593013 0.254224 0.555034 1\n Bi Bi31 1 0.753479 0.755428 0.494053 1\n Bi Bi32 1 0.084783 0.742323 0.550121 1\n Bi Bi33 1 0.406985 0.745815 0.444976 1\n Bi Bi34 1 0.705020 0.579865 0.593480 1\n Bi Bi35 1 0.028469 0.575482 0.466400 1\n Bi Bi36 1 0.366130 0.561293 0.513522 1\n Bi Bi37 1 0.871698 0.063771 0.677910 1\n Bi Bi38 1 0.201637 0.042103 0.733170 1\n Bi Bi39 1 0.521190 0.060361 0.632044 1\n Bi Bi40 1 0.820072 0.899290 0.590904 1\n Bi Bi41 1 0.151160 0.868824 0.655457 1\n Bi Bi42 1 0.473033 0.891515 0.694385 1\n Bi Bi43 1 0.948747 0.408477 0.697226 1\n Bi Bi44 1 0.303631 0.423879 0.593277 1\n Bi Bi45 1 0.557480 0.359811 0.674364 1\n Bi Bi46 1 0.919951 0.226299 0.613120 1\n Bi Bi47 1 0.250589 0.201399 0.670953 1\n Bi Bi48 1 0.600299 0.164553 0.724193 1\n Bi Bi49 1 0.759013 0.762804 0.665023 1\n Bi Bi50 1 0.099032 0.714653 0.723446 1\n Bi Bi51 1 0.430446 0.741302 0.601079 1\n Bi Bi52 1 0.690029 0.526833 0.699907 1\n Bi Bi53 1 0.031390 0.566361 0.638055 1\n Bi Bi54 1 0.361902 0.588740 0.676472 1\n", "surface_energy": 0.4033017504831774, "surface_energy_EV_PER_ANG2": 0.025172116516495376, "tasks": { "OUC": 1857, "slab": 2562 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.92696507\n_cell_length_b 12.99889989\n_cell_length_c 27.50904550\n_cell_angle_alpha 100.19525369\n_cell_angle_beta 89.96107772\n_cell_angle_gamma 72.21034304\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi36\n_cell_volume 2651.88974842\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.756944 0.127651 0.321415 1\n Bi Bi2 1 0.261959 0.084613 0.403225 1\n Bi Bi3 1 0.696310 0.927168 0.407096 1\n Bi Bi4 1 0.199809 0.917934 0.314017 1\n Bi Bi5 1 0.914965 0.462493 0.351641 1\n Bi Bi6 1 0.426130 0.473264 0.310345 1\n Bi Bi7 1 0.789861 0.304210 0.267744 1\n Bi Bi8 1 0.345694 0.226911 0.333429 1\n Bi Bi9 1 0.610515 0.808602 0.302493 1\n Bi Bi10 1 0.098286 0.773269 0.379298 1\n Bi Bi11 1 0.553911 0.659332 0.371788 1\n Bi Bi12 1 0.024199 0.607647 0.291037 1\n Bi Bi13 1 0.783020 0.104531 0.494190 1\n Bi Bi14 1 0.302904 0.088342 0.576047 1\n Bi Bi15 1 0.744957 0.927402 0.585930 1\n Bi Bi16 1 0.218931 0.910639 0.487540 1\n Bi Bi17 1 0.947747 0.422694 0.512461 1\n Bi Bi18 1 0.421706 0.405954 0.414059 1\n Bi Bi19 1 0.863771 0.244986 0.423957 1\n Bi Bi20 1 0.383681 0.228802 0.505811 1\n Bi Bi21 1 0.623124 0.786191 0.480662 1\n Bi Bi22 1 0.120459 0.757975 0.545685 1\n Bi Bi23 1 0.543546 0.547123 0.519338 1\n Bi Bi24 1 0.046196 0.575351 0.454308 1\n Bi Bi25 1 0.820988 0.106430 0.666574 1\n Bi Bi26 1 0.376812 0.029116 0.732246 1\n Bi Bi27 1 0.740539 0.860079 0.689656 1\n Bi Bi28 1 0.251694 0.870839 0.648360 1\n Bi Bi29 1 0.966860 0.415386 0.685986 1\n Bi Bi30 1 0.470354 0.406159 0.592909 1\n Bi Bi31 1 0.904702 0.248727 0.596775 1\n Bi Bi32 1 0.409723 0.205694 0.678585 1\n Bi Bi33 1 0.612733 0.673989 0.628212 1\n Bi Bi34 1 0.142463 0.725687 0.708952 1\n Bi Bi35 1 0.556119 0.524733 0.697518 1\n Bi Bi36 1 0.068390 0.560075 0.620710 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.92696507\n_cell_length_b 12.99889989\n_cell_length_c 27.50904550\n_cell_angle_alpha 100.19525369\n_cell_angle_beta 89.96107772\n_cell_angle_gamma 72.21034304\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi36\n_cell_volume 2651.88974842\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.758741 0.127120 0.321862 1\n Bi Bi2 1 0.262922 0.084797 0.403547 1\n Bi Bi3 1 0.696312 0.926671 0.406712 1\n Bi Bi4 1 0.202042 0.918947 0.313639 1\n Bi Bi5 1 0.918686 0.461785 0.350857 1\n Bi Bi6 1 0.428209 0.470963 0.310622 1\n Bi Bi7 1 0.792490 0.302690 0.267628 1\n Bi Bi8 1 0.347526 0.227211 0.334132 1\n Bi Bi9 1 0.612887 0.808320 0.301961 1\n Bi Bi10 1 0.099547 0.773675 0.378609 1\n Bi Bi11 1 0.556503 0.658074 0.370799 1\n Bi Bi12 1 0.028369 0.607205 0.290388 1\n Bi Bi13 1 0.783254 0.104941 0.493710 1\n Bi Bi14 1 0.302178 0.087136 0.576102 1\n Bi Bi15 1 0.744051 0.926826 0.584951 1\n Bi Bi16 1 0.219082 0.909533 0.487156 1\n Bi Bi17 1 0.947574 0.423809 0.512844 1\n Bi Bi18 1 0.422627 0.406511 0.415047 1\n Bi Bi19 1 0.864497 0.246194 0.423900 1\n Bi Bi20 1 0.383404 0.228395 0.506293 1\n Bi Bi21 1 0.623038 0.784914 0.479930 1\n Bi Bi22 1 0.120943 0.757271 0.545751 1\n Bi Bi23 1 0.543612 0.548403 0.520070 1\n Bi Bi24 1 0.045738 0.576062 0.454249 1\n Bi Bi25 1 0.819159 0.106121 0.665869 1\n Bi Bi26 1 0.374169 0.030651 0.732373 1\n Bi Bi27 1 0.738449 0.862377 0.689380 1\n Bi Bi28 1 0.247980 0.871553 0.649141 1\n Bi Bi29 1 0.964621 0.414390 0.686361 1\n Bi Bi30 1 0.470357 0.406656 0.593292 1\n Bi Bi31 1 0.903747 0.248536 0.596455 1\n Bi Bi32 1 0.407939 0.206201 0.678135 1\n Bi Bi33 1 0.610175 0.675263 0.629202 1\n Bi Bi34 1 0.138280 0.726134 0.709610 1\n Bi Bi35 1 0.553777 0.525026 0.698039 1\n Bi Bi36 1 0.067113 0.559638 0.621382 1\n", "surface_energy": 0.37116164618606784, "surface_energy_EV_PER_ANG2": 0.023166088897597397, "tasks": { "OUC": 1854, "slab": 2404 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58791496\n_cell_length_b 15.21132459\n_cell_length_c 53.42121823\n_cell_angle_alpha 95.86133582\n_cell_angle_beta 89.94343848\n_cell_angle_gamma 72.51275033\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi43\n_cell_volume 3535.31033514\n_cell_formula_units_Z 43\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.679983 0.879757 0.346032 1\n Bi Bi2 1 0.137388 0.360141 0.603263 1\n Bi Bi3 1 0.500146 0.490116 0.542654 1\n Bi Bi4 1 0.240711 0.755466 0.419471 1\n Bi Bi5 1 0.743960 0.255062 0.667675 1\n Bi Bi6 1 0.883799 0.615283 0.481191 1\n Bi Bi7 1 0.462778 0.027026 0.734001 1\n Bi Bi8 1 0.493095 0.516731 0.432987 1\n Bi Bi9 1 0.935246 0.054008 0.694737 1\n Bi Bi10 1 0.858707 0.645840 0.374691 1\n Bi Bi11 1 0.377779 0.123165 0.623731 1\n Bi Bi12 1 0.665416 0.831562 0.747656 1\n Bi Bi13 1 0.090888 0.387635 0.498816 1\n Bi Bi14 1 0.280287 0.773592 0.314430 1\n Bi Bi15 1 0.752845 0.253209 0.557987 1\n Bi Bi16 1 0.784469 0.163871 0.379103 1\n Bi Bi17 1 0.337575 0.659193 0.625766 1\n Bi Bi18 1 0.258063 0.267192 0.311536 1\n Bi Bi19 1 0.712210 0.784407 0.565569 1\n Bi Bi20 1 0.486521 0.032140 0.434421 1\n Bi Bi21 1 0.981908 0.515885 0.690489 1\n Bi Bi22 1 0.086836 0.911696 0.501685 1\n Bi Bi23 1 0.354477 0.092893 0.339926 1\n Bi Bi24 1 0.941408 0.549733 0.580564 1\n Bi Bi25 1 0.323068 0.677439 0.518582 1\n Bi Bi26 1 0.097112 0.933127 0.392887 1\n Bi Bi27 1 0.566585 0.432331 0.639344 1\n Bi Bi28 1 0.693197 0.803659 0.458462 1\n Bi Bi29 1 0.182498 0.316052 0.705220 1\n Bi Bi30 1 0.055687 0.454567 0.395517 1\n Bi Bi31 1 0.535241 0.957108 0.657689 1\n Bi Bi32 1 0.415269 0.590633 0.336978 1\n Bi Bi33 1 0.928042 0.072905 0.585182 1\n Bi Bi34 1 0.642523 0.332812 0.459227 1\n Bi Bi35 1 0.234020 0.763064 0.711424 1\n Bi Bi36 1 0.308098 0.195264 0.519233 1\n Bi Bi37 1 0.236743 0.231071 0.420098 1\n Bi Bi38 1 0.757923 0.739173 0.660747 1\n Bi Bi39 1 0.684137 0.338529 0.347484 1\n Bi Bi40 1 0.147424 0.849667 0.602685 1\n Bi Bi41 1 0.927628 0.090013 0.475457 1\n Bi Bi42 1 0.428972 0.568633 0.728024 1\n Bi Bi43 1 0.530847 0.967137 0.540363 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58791496\n_cell_length_b 15.21132459\n_cell_length_c 53.42121823\n_cell_angle_alpha 95.86133582\n_cell_angle_beta 89.94343848\n_cell_angle_gamma 72.51275033\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi\n_chemical_formula_sum Bi43\n_cell_volume 3535.31033514\n_cell_formula_units_Z 43\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.694009 0.871238 0.346193 1\n Bi Bi2 1 0.128997 0.362785 0.603673 1\n Bi Bi3 1 0.498417 0.490714 0.542648 1\n Bi Bi4 1 0.250390 0.752200 0.419507 1\n Bi Bi5 1 0.731298 0.259616 0.668144 1\n Bi Bi6 1 0.884648 0.614171 0.481194 1\n Bi Bi7 1 0.451951 0.033336 0.733180 1\n Bi Bi8 1 0.493916 0.514820 0.432813 1\n Bi Bi9 1 0.928817 0.056821 0.693619 1\n Bi Bi10 1 0.868827 0.641585 0.374597 1\n Bi Bi11 1 0.375147 0.126344 0.623608 1\n Bi Bi12 1 0.650141 0.838340 0.747266 1\n Bi Bi13 1 0.095135 0.387860 0.498939 1\n Bi Bi14 1 0.290755 0.768322 0.313987 1\n Bi Bi15 1 0.749763 0.255748 0.558039 1\n Bi Bi16 1 0.795450 0.161495 0.379969 1\n Bi Bi17 1 0.330227 0.660996 0.625503 1\n Bi Bi18 1 0.264992 0.256166 0.311530 1\n Bi Bi19 1 0.710711 0.786415 0.565607 1\n Bi Bi20 1 0.494509 0.029443 0.434700 1\n Bi Bi21 1 0.967942 0.520620 0.690620 1\n Bi Bi22 1 0.091763 0.911496 0.501717 1\n Bi Bi23 1 0.373157 0.084969 0.341346 1\n Bi Bi24 1 0.938293 0.551607 0.580356 1\n Bi Bi25 1 0.322221 0.677567 0.518447 1\n Bi Bi26 1 0.108707 0.930506 0.393009 1\n Bi Bi27 1 0.556739 0.436613 0.639419 1\n Bi Bi28 1 0.700969 0.802150 0.458246 1\n Bi Bi29 1 0.170523 0.320846 0.705504 1\n Bi Bi30 1 0.059001 0.450462 0.395587 1\n Bi Bi31 1 0.529361 0.958435 0.656867 1\n Bi Bi32 1 0.426034 0.585943 0.337001 1\n Bi Bi33 1 0.925512 0.075296 0.585239 1\n Bi Bi34 1 0.646285 0.332230 0.459692 1\n Bi Bi35 1 0.219618 0.768901 0.711099 1\n Bi Bi36 1 0.306524 0.195717 0.519571 1\n Bi Bi37 1 0.245038 0.228716 0.420529 1\n Bi Bi38 1 0.751425 0.740391 0.660520 1\n Bi Bi39 1 0.686911 0.332324 0.347003 1\n Bi Bi40 1 0.145529 0.852078 0.602700 1\n Bi Bi41 1 0.933584 0.089994 0.475512 1\n Bi Bi42 1 0.413661 0.574830 0.728149 1\n Bi Bi43 1 0.534612 0.968683 0.540139 1\n", "surface_energy": 0.44609111405589236, "surface_energy_EV_PER_ANG2": 0.027842818650142553, "tasks": { "OUC": 1862, "slab": 2567 } } ], "weighted_surface_energy": 0.2366827243380775, "weighted_surface_energy_EV_PER_ANG2": 0.014772574399545423 }, { "e_above_hull": 0, "material_id": "mp-2", "polymorph": 0, "pretty_formula": "Pd", "shape_factor": 5.102752291735162, "spacegroup": { "number": 225, "symbol": "Fm-3m" }, "surface_anisotropy": 0.06792632744515291, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95180900\n_cell_length_b 7.39302965\n_cell_length_c 32.94514084\n_cell_angle_alpha 88.16347051\n_cell_angle_beta 86.56158880\n_cell_angle_gamma 74.49836929\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd\n_chemical_formula_sum Pd30\n_cell_volume 925.708216523\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.400000 0.825000 0.375000 1\n Pd Pd2 1 0.400000 0.658333 0.541667 1\n Pd Pd3 1 0.400000 0.491667 0.708333 1\n Pd Pd4 1 0.200000 0.291667 0.308333 1\n Pd Pd5 1 0.200000 0.125000 0.475000 1\n Pd Pd6 1 0.200000 0.958333 0.641667 1\n Pd Pd7 1 0.000000 0.258333 0.741667 1\n Pd Pd8 1 0.000000 0.591667 0.408333 1\n Pd Pd9 1 0.000000 0.425000 0.575000 1\n Pd Pd10 1 0.800000 0.058333 0.341667 1\n Pd Pd11 1 0.800000 0.891667 0.508333 1\n Pd Pd12 1 0.800000 0.725000 0.675000 1\n Pd Pd13 1 0.600000 0.525000 0.275000 1\n Pd Pd14 1 0.600000 0.358333 0.441667 1\n Pd Pd15 1 0.600000 0.191667 0.608333 1\n Pd Pd16 1 0.000000 0.675000 0.325000 1\n Pd Pd17 1 0.000000 0.508333 0.491667 1\n Pd Pd18 1 0.000000 0.341667 0.658333 1\n Pd Pd19 1 0.800000 0.141667 0.258333 1\n Pd Pd20 1 0.800000 0.975000 0.425000 1\n Pd Pd21 1 0.800000 0.808333 0.591667 1\n Pd Pd22 1 0.600000 0.441667 0.358333 1\n Pd Pd23 1 0.600000 0.275000 0.525000 1\n Pd Pd24 1 0.600000 0.108333 0.691667 1\n Pd Pd25 1 0.400000 0.908333 0.291667 1\n Pd Pd26 1 0.400000 0.741667 0.458333 1\n Pd Pd27 1 0.400000 0.575000 0.625000 1\n Pd Pd28 1 0.200000 0.208333 0.391667 1\n Pd Pd29 1 0.200000 0.041667 0.558333 1\n Pd Pd30 1 0.200000 0.875000 0.725000 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95180900\n_cell_length_b 7.39302965\n_cell_length_c 32.94514084\n_cell_angle_alpha 88.16347051\n_cell_angle_beta 86.56158880\n_cell_angle_gamma 74.49836929\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd\n_chemical_formula_sum Pd30\n_cell_volume 925.708216523\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.401308 0.822851 0.374533 1\n Pd Pd2 1 0.399921 0.658387 0.541771 1\n Pd Pd3 1 0.398843 0.493007 0.709307 1\n Pd Pd4 1 0.199636 0.293938 0.306790 1\n Pd Pd5 1 0.199992 0.124985 0.475032 1\n Pd Pd6 1 0.199934 0.958202 0.641929 1\n Pd Pd7 1 0.999955 0.261841 0.738248 1\n Pd Pd8 1 0.000438 0.591119 0.408005 1\n Pd Pd9 1 0.999493 0.425722 0.575293 1\n Pd Pd10 1 0.799568 0.058793 0.342071 1\n Pd Pd11 1 0.799935 0.891832 0.508298 1\n Pd Pd12 1 0.801494 0.719843 0.677170 1\n Pd Pd13 1 0.599000 0.525053 0.276947 1\n Pd Pd14 1 0.600241 0.358236 0.441283 1\n Pd Pd15 1 0.599446 0.192494 0.608614 1\n Pd Pd16 1 0.998506 0.680157 0.322830 1\n Pd Pd17 1 0.000065 0.508168 0.491702 1\n Pd Pd18 1 0.000432 0.341207 0.657929 1\n Pd Pd19 1 0.800045 0.138159 0.261752 1\n Pd Pd20 1 0.800507 0.974278 0.424707 1\n Pd Pd21 1 0.799562 0.808881 0.591995 1\n Pd Pd22 1 0.600066 0.441798 0.358071 1\n Pd Pd23 1 0.600008 0.275015 0.524968 1\n Pd Pd24 1 0.600364 0.106062 0.693210 1\n Pd Pd25 1 0.401157 0.906993 0.290693 1\n Pd Pd26 1 0.400079 0.741613 0.458229 1\n Pd Pd27 1 0.398692 0.577149 0.625467 1\n Pd Pd28 1 0.200554 0.207506 0.391386 1\n Pd Pd29 1 0.199759 0.041764 0.558717 1\n Pd Pd30 1 0.201000 0.874947 0.723053 1\n", "surface_energy": 1.636845092910511, "surface_energy_EV_PER_ANG2": 0.1021638397275336, "tasks": { "OUC": 2309, "slab": 2686 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.79543069\n_cell_length_b 3.95333600\n_cell_length_c 22.36344555\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd\n_chemical_formula_sum Pd8\n_cell_volume 247.144626938\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.000000 0.000000 0.000000 1\n Pd Pd2 1 0.500000 0.500000 0.937500 1\n Pd Pd3 1 0.000000 0.000000 0.875000 1\n Pd Pd4 1 0.500000 0.500000 0.812500 1\n Pd Pd5 1 0.000000 0.000000 0.750000 1\n Pd Pd6 1 0.500000 0.500000 0.687500 1\n Pd Pd7 1 0.000000 0.000000 0.625000 1\n Pd Pd8 1 0.500000 0.500000 0.562500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.79543069\n_cell_length_b 3.95333600\n_cell_length_c 22.36344555\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd\n_chemical_formula_sum Pd8\n_cell_volume 247.144626938\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.000000 0.000000 0.996106 1\n Pd Pd2 1 0.500000 0.500000 0.939167 1\n Pd Pd3 1 0.000000 0.000000 0.874653 1\n Pd Pd4 1 0.500000 0.500000 0.812182 1\n Pd Pd5 1 0.000000 0.000000 0.750318 1\n Pd Pd6 1 0.500000 0.500000 0.687847 1\n Pd Pd7 1 0.000000 0.000000 0.623333 1\n Pd Pd8 1 0.500000 0.500000 0.566394 1\n", "surface_energy": 1.5739356086282, "surface_energy_EV_PER_ANG2": 0.09823733837600271, "tasks": { "OUC": 246, "slab": 1747 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95115800\n_cell_length_b 6.24751718\n_cell_length_c 22.52511836\n_cell_angle_alpha 93.17877000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd\n_chemical_formula_sum Pd18\n_cell_volume 555.175392432\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.000000 0.986112 0.347222 1\n Pd Pd2 1 0.000000 0.374999 0.291667 1\n Pd Pd3 1 0.000000 0.597222 0.402778 1\n Pd Pd4 1 0.500000 0.680556 0.319444 1\n Pd Pd5 1 0.500000 0.069445 0.263889 1\n Pd Pd6 1 0.500000 0.291666 0.375000 1\n Pd Pd7 1 0.000000 0.819445 0.513889 1\n Pd Pd8 1 0.000000 0.208333 0.458333 1\n Pd Pd9 1 0.000000 0.430556 0.569444 1\n Pd Pd10 1 0.500000 0.513889 0.486111 1\n Pd Pd11 1 0.500000 0.902778 0.430556 1\n Pd Pd12 1 0.500000 0.124999 0.541667 1\n Pd Pd13 1 0.000000 0.652778 0.680556 1\n Pd Pd14 1 0.000000 0.041666 0.625000 1\n Pd Pd15 1 0.000000 0.263889 0.736111 1\n Pd Pd16 1 0.500000 0.347222 0.652778 1\n Pd Pd17 1 0.500000 0.736112 0.597222 1\n Pd Pd18 1 0.500000 0.958333 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95115800\n_cell_length_b 6.24751718\n_cell_length_c 22.52511836\n_cell_angle_alpha 93.17877000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd\n_chemical_formula_sum Pd18\n_cell_volume 555.175392432\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.000000 0.976789 0.344633 1\n Pd Pd2 1 0.000000 0.375891 0.292892 1\n Pd Pd3 1 0.000000 0.600272 0.402757 1\n Pd Pd4 1 0.500000 0.674159 0.317077 1\n Pd Pd5 1 0.500000 0.079170 0.268890 1\n Pd Pd6 1 0.500000 0.294200 0.376091 1\n Pd Pd7 1 0.000000 0.819339 0.513950 1\n Pd Pd8 1 0.000000 0.207610 0.458070 1\n Pd Pd9 1 0.000000 0.429181 0.570495 1\n Pd Pd10 1 0.500000 0.513995 0.486050 1\n Pd Pd11 1 0.500000 0.904153 0.429505 1\n Pd Pd12 1 0.500000 0.125722 0.541930 1\n Pd Pd13 1 0.000000 0.659175 0.682923 1\n Pd Pd14 1 0.000000 0.039132 0.623909 1\n Pd Pd15 1 0.000000 0.254164 0.731110 1\n Pd Pd16 1 0.500000 0.356545 0.655367 1\n Pd Pd17 1 0.500000 0.733062 0.597243 1\n Pd Pd18 1 0.500000 0.957441 0.707108 1\n", "surface_energy": 1.6340684287072977, "surface_energy_EV_PER_ANG2": 0.10199053397131824, "tasks": { "OUC": 2302, "slab": 2569 } }, { "area_fraction": 0.028284099104474422, "initial_structure": "# generated using pymatgen\ndata_Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95193500\n_cell_length_b 4.84026726\n_cell_length_c 35.34853761\n_cell_angle_alpha 89.99999404\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09402778\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd\n_chemical_formula_sum Pd20\n_cell_volume 617.252311982\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.600000 0.200000 0.200000 1\n Pd Pd2 1 0.200000 0.400000 0.150000 1\n Pd Pd3 1 0.800000 0.600000 0.100000 1\n Pd Pd4 1 0.400000 0.800000 0.050000 1\n Pd Pd5 1 0.000000 0.000000 0.000000 1\n Pd Pd6 1 0.900000 0.800000 0.175000 1\n Pd Pd7 1 0.500000 0.000000 0.125000 1\n Pd Pd8 1 0.100000 0.200000 0.075000 1\n Pd Pd9 1 0.700000 0.400000 0.025000 1\n Pd Pd10 1 0.300000 0.600000 0.225000 1\n Pd Pd11 1 0.600000 0.200000 0.450000 1\n Pd Pd12 1 0.200000 0.400000 0.400000 1\n Pd Pd13 1 0.800000 0.600000 0.350000 1\n Pd Pd14 1 0.400000 0.800000 0.300000 1\n Pd Pd15 1 0.000000 0.000000 0.250000 1\n Pd Pd16 1 0.900000 0.800000 0.425000 1\n Pd Pd17 1 0.500000 0.000000 0.375000 1\n Pd Pd18 1 0.100000 0.200000 0.325000 1\n Pd Pd19 1 0.700000 0.400000 0.275000 1\n Pd Pd20 1 0.300000 0.600000 0.475000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95193500\n_cell_length_b 4.84026726\n_cell_length_c 35.34853761\n_cell_angle_alpha 89.99999404\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09402778\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd\n_chemical_formula_sum Pd20\n_cell_volume 617.252311982\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.600407 0.200814 0.199976 1\n Pd Pd2 1 0.200458 0.400915 0.149649 1\n Pd Pd3 1 0.801286 0.602571 0.099508 1\n Pd Pd4 1 0.395331 0.790661 0.048136 1\n Pd Pd5 1 0.003749 0.007499 0.003110 1\n Pd Pd6 1 0.900325 0.800651 0.174695 1\n Pd Pd7 1 0.500516 0.001031 0.124681 1\n Pd Pd8 1 0.099840 0.199681 0.075401 1\n Pd Pd9 1 0.699643 0.399285 0.024233 1\n Pd Pd10 1 0.300214 0.600428 0.224996 1\n Pd Pd11 1 0.600357 0.200715 0.450767 1\n Pd Pd12 1 0.200160 0.400319 0.399599 1\n Pd Pd13 1 0.799484 0.598969 0.350319 1\n Pd Pd14 1 0.399675 0.799349 0.300305 1\n Pd Pd15 1 0.999786 0.999572 0.250004 1\n Pd Pd16 1 0.904669 0.809339 0.426864 1\n Pd Pd17 1 0.498714 0.997429 0.375492 1\n Pd Pd18 1 0.099542 0.199085 0.325351 1\n Pd Pd19 1 0.699593 0.399186 0.275024 1\n Pd Pd20 1 0.296251 0.592501 0.471890 1\n", "surface_energy": 1.6258990301949532, "surface_energy_EV_PER_ANG2": 0.10148064019829084, "tasks": { "OUC": 249, "slab": 320 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.79388354\n_cell_length_b 13.10780169\n_cell_length_c 40.88476011\n_cell_angle_alpha 98.38290811\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd\n_chemical_formula_sum Pd48\n_cell_volume 1481.27123815\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.000000 0.109375 0.734375 1\n Pd Pd2 1 0.000000 0.942708 0.567708 1\n Pd Pd3 1 0.000000 0.776042 0.401042 1\n Pd Pd4 1 0.000000 0.817708 0.692708 1\n Pd Pd5 1 0.000000 0.651042 0.526042 1\n Pd Pd6 1 0.000000 0.484375 0.359375 1\n Pd Pd7 1 0.000000 0.463542 0.713542 1\n Pd Pd8 1 0.000000 0.296875 0.546875 1\n Pd Pd9 1 0.000000 0.130208 0.380208 1\n Pd Pd10 1 0.000000 0.171875 0.671875 1\n Pd Pd11 1 0.000000 0.005208 0.505208 1\n Pd Pd12 1 0.000000 0.838542 0.338542 1\n Pd Pd13 1 0.000000 0.880208 0.630208 1\n Pd Pd14 1 0.000000 0.713542 0.463542 1\n Pd Pd15 1 0.000000 0.546875 0.296875 1\n Pd Pd16 1 0.000000 0.255208 0.255208 1\n Pd Pd17 1 0.000000 0.588542 0.588542 1\n Pd Pd18 1 0.000000 0.421875 0.421875 1\n Pd Pd19 1 0.000000 0.526042 0.651042 1\n Pd Pd20 1 0.000000 0.359375 0.484375 1\n Pd Pd21 1 0.000000 0.192708 0.317708 1\n Pd Pd22 1 0.000000 0.234375 0.609375 1\n Pd Pd23 1 0.000000 0.067708 0.442708 1\n Pd Pd24 1 0.000000 0.901042 0.276042 1\n Pd Pd25 1 0.500000 0.994792 0.682292 1\n Pd Pd26 1 0.500000 0.828125 0.515625 1\n Pd Pd27 1 0.500000 0.661458 0.348958 1\n Pd Pd28 1 0.500000 0.703125 0.640625 1\n Pd Pd29 1 0.500000 0.536458 0.473958 1\n Pd Pd30 1 0.500000 0.369792 0.307292 1\n Pd Pd31 1 0.500000 0.348958 0.661458 1\n Pd Pd32 1 0.500000 0.182292 0.494792 1\n Pd Pd33 1 0.500000 0.015625 0.328125 1\n Pd Pd34 1 0.500000 0.057292 0.619792 1\n Pd Pd35 1 0.500000 0.890625 0.453125 1\n Pd Pd36 1 0.500000 0.723958 0.286458 1\n Pd Pd37 1 0.500000 0.932292 0.744792 1\n Pd Pd38 1 0.500000 0.765625 0.578125 1\n Pd Pd39 1 0.500000 0.598958 0.411458 1\n Pd Pd40 1 0.500000 0.640625 0.703125 1\n Pd Pd41 1 0.500000 0.473958 0.536458 1\n Pd Pd42 1 0.500000 0.307292 0.369792 1\n Pd Pd43 1 0.500000 0.411458 0.598958 1\n Pd Pd44 1 0.500000 0.244792 0.432292 1\n Pd Pd45 1 0.500000 0.078125 0.265625 1\n Pd Pd46 1 0.500000 0.286458 0.723958 1\n Pd Pd47 1 0.500000 0.119792 0.557292 1\n Pd Pd48 1 0.500000 0.953125 0.390625 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.79388354\n_cell_length_b 13.10780169\n_cell_length_c 40.88476011\n_cell_angle_alpha 98.38290811\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd\n_chemical_formula_sum Pd48\n_cell_volume 1481.27123815\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.000000 0.114362 0.734082 1\n Pd Pd2 1 0.000000 0.942796 0.567747 1\n Pd Pd3 1 0.000000 0.775718 0.401058 1\n Pd Pd4 1 0.000000 0.811928 0.694361 1\n Pd Pd5 1 0.000000 0.651439 0.526114 1\n Pd Pd6 1 0.000000 0.484299 0.358679 1\n Pd Pd7 1 0.000000 0.462273 0.713758 1\n Pd Pd8 1 0.000000 0.296857 0.546880 1\n Pd Pd9 1 0.000000 0.131277 0.380061 1\n Pd Pd10 1 0.000000 0.171984 0.671614 1\n Pd Pd11 1 0.000000 0.005380 0.505255 1\n Pd Pd12 1 0.000000 0.838233 0.338891 1\n Pd Pd13 1 0.000000 0.878197 0.630187 1\n Pd Pd14 1 0.000000 0.713205 0.463481 1\n Pd Pd15 1 0.000000 0.550748 0.295715 1\n Pd Pd16 1 0.000000 0.248618 0.257863 1\n Pd Pd17 1 0.000000 0.589465 0.588805 1\n Pd Pd18 1 0.000000 0.421676 0.421811 1\n Pd Pd19 1 0.000000 0.526512 0.650995 1\n Pd Pd20 1 0.000000 0.359022 0.484328 1\n Pd Pd21 1 0.000000 0.194857 0.318621 1\n Pd Pd22 1 0.000000 0.234090 0.609408 1\n Pd Pd23 1 0.000000 0.067732 0.442616 1\n Pd Pd24 1 0.000000 0.899233 0.275926 1\n Pd Pd25 1 0.500000 0.992643 0.681379 1\n Pd Pd26 1 0.500000 0.828478 0.515672 1\n Pd Pd27 1 0.500000 0.660988 0.349005 1\n Pd Pd28 1 0.500000 0.703201 0.641321 1\n Pd Pd29 1 0.500000 0.536061 0.473886 1\n Pd Pd30 1 0.500000 0.375572 0.305639 1\n Pd Pd31 1 0.500000 0.349267 0.661109 1\n Pd Pd32 1 0.500000 0.182120 0.494745 1\n Pd Pd33 1 0.500000 0.015516 0.328386 1\n Pd Pd34 1 0.500000 0.056223 0.619939 1\n Pd Pd35 1 0.500000 0.890643 0.453120 1\n Pd Pd36 1 0.500000 0.725227 0.286242 1\n Pd Pd37 1 0.500000 0.938882 0.742137 1\n Pd Pd38 1 0.500000 0.765824 0.578189 1\n Pd Pd39 1 0.500000 0.598035 0.411195 1\n Pd Pd40 1 0.500000 0.636752 0.704285 1\n Pd Pd41 1 0.500000 0.474295 0.536519 1\n Pd Pd42 1 0.500000 0.309303 0.369813 1\n Pd Pd43 1 0.500000 0.411782 0.598942 1\n Pd Pd44 1 0.500000 0.244704 0.432253 1\n Pd Pd45 1 0.500000 0.073138 0.265919 1\n Pd Pd46 1 0.500000 0.288267 0.724074 1\n Pd Pd47 1 0.500000 0.119768 0.557384 1\n Pd Pd48 1 0.500000 0.953410 0.390592 1\n", "surface_energy": 1.4617941028476453, "surface_energy_EV_PER_ANG2": 0.09123801579319357, "tasks": { "OUC": 2368, "slab": 2441 } }, { "area_fraction": 0.15733487548067326, "initial_structure": "# generated using pymatgen\ndata_Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.79543069\n_cell_length_b 2.79543069\n_cell_length_c 23.72001600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd\n_chemical_formula_sum Pd6\n_cell_volume 185.358470204\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.000000 0.000000 0.000000 1\n Pd Pd2 1 0.500000 0.500000 0.916667 1\n Pd Pd3 1 0.000000 0.000000 0.833333 1\n Pd Pd4 1 0.500000 0.500000 0.750000 1\n Pd Pd5 1 0.000000 0.000000 0.666667 1\n Pd Pd6 1 0.500000 0.500000 0.583333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.79543069\n_cell_length_b 2.79543069\n_cell_length_c 23.72001600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd\n_chemical_formula_sum Pd6\n_cell_volume 185.358470204\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.000000 0.000000 0.999091 1\n Pd Pd2 1 0.500000 0.500000 0.916783 1\n Pd Pd3 1 0.000000 0.000000 0.833511 1\n Pd Pd4 1 0.500000 0.500000 0.749822 1\n Pd Pd5 1 0.000000 0.000000 0.666551 1\n Pd Pd6 1 0.500000 0.500000 0.584242 1\n", "surface_energy": 1.5255489663455384, "surface_energy_EV_PER_ANG2": 0.09521728156761565, "tasks": { "OUC": 247, "slab": 321 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.83690492\n_cell_length_b 8.83690492\n_cell_length_c 38.72216914\n_cell_angle_alpha 89.99550136\n_cell_angle_beta 89.99550136\n_cell_angle_gamma 78.45191360\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd\n_chemical_formula_sum Pd96\n_cell_volume 2962.63692304\n_cell_formula_units_Z 96\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.500000 0.500000 0.000000 1\n Pd Pd2 1 0.416667 0.916667 0.041668 1\n Pd Pd3 1 0.916667 0.416667 0.041668 1\n Pd Pd4 1 0.833333 0.833333 0.083332 1\n Pd Pd5 1 0.000000 0.000000 0.250000 1\n Pd Pd6 1 0.333333 0.333333 0.083332 1\n Pd Pd7 1 0.250000 0.750000 0.125000 1\n Pd Pd8 1 0.750000 0.250000 0.125000 1\n Pd Pd9 1 0.666667 0.666667 0.166668 1\n Pd Pd10 1 0.166667 0.166667 0.166668 1\n Pd Pd11 1 0.083333 0.583333 0.208332 1\n Pd Pd12 1 0.583333 0.083333 0.208332 1\n Pd Pd13 1 0.666667 0.666667 0.041668 1\n Pd Pd14 1 0.583333 0.083333 0.083332 1\n Pd Pd15 1 0.083333 0.583333 0.083332 1\n Pd Pd16 1 0.000000 0.000000 0.125000 1\n Pd Pd17 1 0.166667 0.166667 0.041668 1\n Pd Pd18 1 0.500000 0.500000 0.125000 1\n Pd Pd19 1 0.416667 0.916667 0.166668 1\n Pd Pd20 1 0.916667 0.416667 0.166668 1\n Pd Pd21 1 0.833333 0.833333 0.208332 1\n Pd Pd22 1 0.333333 0.333333 0.208332 1\n Pd Pd23 1 0.250000 0.750000 0.250000 1\n Pd Pd24 1 0.750000 0.250000 0.000000 1\n Pd Pd25 1 0.375000 0.625000 0.062500 1\n Pd Pd26 1 0.291667 0.041667 0.104167 1\n Pd Pd27 1 0.791667 0.541667 0.104167 1\n Pd Pd28 1 0.708333 0.958333 0.145833 1\n Pd Pd29 1 0.875000 0.125000 0.062500 1\n Pd Pd30 1 0.208333 0.458333 0.145833 1\n Pd Pd31 1 0.125000 0.875000 0.187500 1\n Pd Pd32 1 0.625000 0.375000 0.187500 1\n Pd Pd33 1 0.541667 0.791667 0.229167 1\n Pd Pd34 1 0.041667 0.291667 0.229167 1\n Pd Pd35 1 0.958333 0.708333 0.020833 1\n Pd Pd36 1 0.458333 0.208333 0.020833 1\n Pd Pd37 1 0.625000 0.375000 0.062500 1\n Pd Pd38 1 0.541667 0.791667 0.104167 1\n Pd Pd39 1 0.041667 0.291667 0.104167 1\n Pd Pd40 1 0.958333 0.708333 0.145833 1\n Pd Pd41 1 0.125000 0.875000 0.062500 1\n Pd Pd42 1 0.458333 0.208333 0.145833 1\n Pd Pd43 1 0.375000 0.625000 0.187500 1\n Pd Pd44 1 0.875000 0.125000 0.187500 1\n Pd Pd45 1 0.791667 0.541667 0.229167 1\n Pd Pd46 1 0.291667 0.041667 0.229167 1\n Pd Pd47 1 0.208333 0.458333 0.020833 1\n Pd Pd48 1 0.708333 0.958333 0.020833 1\n Pd Pd49 1 0.500000 0.500000 0.250000 1\n Pd Pd50 1 0.416667 0.916667 0.291668 1\n Pd Pd51 1 0.916667 0.416667 0.291668 1\n Pd Pd52 1 0.833333 0.833333 0.333332 1\n Pd Pd53 1 0.000000 0.000000 0.500000 1\n Pd Pd54 1 0.333333 0.333333 0.333332 1\n Pd Pd55 1 0.250000 0.750000 0.375000 1\n Pd Pd56 1 0.750000 0.250000 0.375000 1\n Pd Pd57 1 0.666667 0.666667 0.416668 1\n Pd Pd58 1 0.166667 0.166667 0.416668 1\n Pd Pd59 1 0.083333 0.583333 0.458332 1\n Pd Pd60 1 0.583333 0.083333 0.458332 1\n Pd Pd61 1 0.666667 0.666667 0.291668 1\n Pd Pd62 1 0.583333 0.083333 0.333332 1\n Pd Pd63 1 0.083333 0.583333 0.333332 1\n Pd Pd64 1 0.000000 0.000000 0.375000 1\n Pd Pd65 1 0.166667 0.166667 0.291668 1\n Pd Pd66 1 0.500000 0.500000 0.375000 1\n Pd Pd67 1 0.416667 0.916667 0.416668 1\n Pd Pd68 1 0.916667 0.416667 0.416668 1\n Pd Pd69 1 0.833333 0.833333 0.458332 1\n Pd Pd70 1 0.333333 0.333333 0.458332 1\n Pd Pd71 1 0.250000 0.750000 0.500000 1\n Pd Pd72 1 0.750000 0.250000 0.250000 1\n Pd Pd73 1 0.375000 0.625000 0.312500 1\n Pd Pd74 1 0.291667 0.041667 0.354167 1\n Pd Pd75 1 0.791667 0.541667 0.354167 1\n Pd Pd76 1 0.708333 0.958333 0.395833 1\n Pd Pd77 1 0.875000 0.125000 0.312500 1\n Pd Pd78 1 0.208333 0.458333 0.395833 1\n Pd Pd79 1 0.125000 0.875000 0.437500 1\n Pd Pd80 1 0.625000 0.375000 0.437500 1\n Pd Pd81 1 0.541667 0.791667 0.479167 1\n Pd Pd82 1 0.041667 0.291667 0.479167 1\n Pd Pd83 1 0.958333 0.708333 0.270833 1\n Pd Pd84 1 0.458333 0.208333 0.270833 1\n Pd Pd85 1 0.625000 0.375000 0.312500 1\n Pd Pd86 1 0.541667 0.791667 0.354167 1\n Pd Pd87 1 0.041667 0.291667 0.354167 1\n Pd Pd88 1 0.958333 0.708333 0.395833 1\n Pd Pd89 1 0.125000 0.875000 0.312500 1\n Pd Pd90 1 0.458333 0.208333 0.395833 1\n Pd Pd91 1 0.375000 0.625000 0.437500 1\n Pd Pd92 1 0.875000 0.125000 0.437500 1\n Pd Pd93 1 0.791667 0.541667 0.479167 1\n Pd Pd94 1 0.291667 0.041667 0.479167 1\n Pd Pd95 1 0.208333 0.458333 0.270833 1\n Pd Pd96 1 0.708333 0.958333 0.270833 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.83690492\n_cell_length_b 8.83690492\n_cell_length_c 38.72216914\n_cell_angle_alpha 89.99550136\n_cell_angle_beta 89.99550136\n_cell_angle_gamma 78.45191360\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd\n_chemical_formula_sum Pd96\n_cell_volume 2962.63692304\n_cell_formula_units_Z 96\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.498129 0.490876 0.004121 1\n Pd Pd2 1 0.416283 0.916655 0.040531 1\n Pd Pd3 1 0.916674 0.415950 0.040298 1\n Pd Pd4 1 0.834886 0.832639 0.083870 1\n Pd Pd5 1 0.000058 0.000002 0.249962 1\n Pd Pd6 1 0.332802 0.335139 0.083911 1\n Pd Pd7 1 0.249940 0.751147 0.124533 1\n Pd Pd8 1 0.752030 0.250456 0.125232 1\n Pd Pd9 1 0.667234 0.667762 0.166690 1\n Pd Pd10 1 0.167700 0.167205 0.166228 1\n Pd Pd11 1 0.083879 0.583539 0.208406 1\n Pd Pd12 1 0.583502 0.083931 0.208214 1\n Pd Pd13 1 0.665950 0.666674 0.040298 1\n Pd Pd14 1 0.585138 0.082802 0.083911 1\n Pd Pd15 1 0.082639 0.584887 0.083870 1\n Pd Pd16 1 0.001146 0.999941 0.124533 1\n Pd Pd17 1 0.166655 0.166283 0.040531 1\n Pd Pd18 1 0.500456 0.502030 0.125232 1\n Pd Pd19 1 0.417205 0.917700 0.166228 1\n Pd Pd20 1 0.917762 0.417235 0.166690 1\n Pd Pd21 1 0.833539 0.833880 0.208406 1\n Pd Pd22 1 0.333931 0.333502 0.208213 1\n Pd Pd23 1 0.250005 0.750055 0.249962 1\n Pd Pd24 1 0.740875 0.248130 0.004121 1\n Pd Pd25 1 0.370435 0.631813 0.061631 1\n Pd Pd26 1 0.290686 0.040686 0.103245 1\n Pd Pd27 1 0.793013 0.543013 0.104379 1\n Pd Pd28 1 0.709640 0.958697 0.145860 1\n Pd Pd29 1 0.881813 0.120436 0.061631 1\n Pd Pd30 1 0.208696 0.459640 0.145860 1\n Pd Pd31 1 0.125783 0.875783 0.187309 1\n Pd Pd32 1 0.625783 0.375783 0.187731 1\n Pd Pd33 1 0.541620 0.792222 0.229098 1\n Pd Pd34 1 0.042222 0.291621 0.229098 1\n Pd Pd35 1 0.957027 0.707027 0.022613 1\n Pd Pd36 1 0.454976 0.204977 0.022083 1\n Pd Pd37 1 0.626422 0.376422 0.064553 1\n Pd Pd38 1 0.541592 0.791662 0.103782 1\n Pd Pd39 1 0.041662 0.291592 0.103782 1\n Pd Pd40 1 0.959230 0.709231 0.146158 1\n Pd Pd41 1 0.125619 0.875619 0.059535 1\n Pd Pd42 1 0.459290 0.209290 0.145543 1\n Pd Pd43 1 0.375371 0.626146 0.187518 1\n Pd Pd44 1 0.876146 0.125371 0.187518 1\n Pd Pd45 1 0.791953 0.541953 0.229218 1\n Pd Pd46 1 0.291906 0.041907 0.229012 1\n Pd Pd47 1 0.205027 0.459475 0.022264 1\n Pd Pd48 1 0.709475 0.955027 0.022264 1\n Pd Pd49 1 0.500006 0.499947 0.250040 1\n Pd Pd50 1 0.416072 0.916504 0.291786 1\n Pd Pd51 1 0.916468 0.416124 0.291594 1\n Pd Pd52 1 0.832242 0.832764 0.333310 1\n Pd Pd53 1 0.009119 0.001871 0.495880 1\n Pd Pd54 1 0.332795 0.332301 0.333771 1\n Pd Pd55 1 0.249546 0.747964 0.374767 1\n Pd Pd56 1 0.748852 0.250060 0.375466 1\n Pd Pd57 1 0.667361 0.665111 0.416128 1\n Pd Pd58 1 0.164860 0.167195 0.416088 1\n Pd Pd59 1 0.084050 0.583327 0.459701 1\n Pd Pd60 1 0.583344 0.083715 0.459469 1\n Pd Pd61 1 0.666124 0.666468 0.291594 1\n Pd Pd62 1 0.582301 0.082796 0.333771 1\n Pd Pd63 1 0.082764 0.582242 0.333310 1\n Pd Pd64 1 0.997964 0.999545 0.374767 1\n Pd Pd65 1 0.166504 0.166073 0.291786 1\n Pd Pd66 1 0.500059 0.498853 0.375466 1\n Pd Pd67 1 0.417195 0.914860 0.416088 1\n Pd Pd68 1 0.915113 0.417360 0.416128 1\n Pd Pd69 1 0.833327 0.834050 0.459701 1\n Pd Pd70 1 0.333716 0.333345 0.459469 1\n Pd Pd71 1 0.251871 0.759120 0.495880 1\n Pd Pd72 1 0.749948 0.250004 0.250040 1\n Pd Pd73 1 0.374632 0.623856 0.312483 1\n Pd Pd74 1 0.290709 0.040709 0.354456 1\n Pd Pd75 1 0.790769 0.540769 0.353842 1\n Pd Pd76 1 0.708332 0.958407 0.396218 1\n Pd Pd77 1 0.873855 0.124631 0.312483 1\n Pd Pd78 1 0.208407 0.458332 0.396218 1\n Pd Pd79 1 0.123576 0.873577 0.435447 1\n Pd Pd80 1 0.624379 0.374376 0.440465 1\n Pd Pd81 1 0.544973 0.790524 0.477736 1\n Pd Pd82 1 0.040524 0.294973 0.477736 1\n Pd Pd83 1 0.958053 0.708053 0.270784 1\n Pd Pd84 1 0.458098 0.208098 0.270988 1\n Pd Pd85 1 0.624217 0.374217 0.312693 1\n Pd Pd86 1 0.541300 0.790359 0.354140 1\n Pd Pd87 1 0.040359 0.291299 0.354140 1\n Pd Pd88 1 0.956983 0.706983 0.395621 1\n Pd Pd89 1 0.124219 0.874218 0.312270 1\n Pd Pd90 1 0.459308 0.209308 0.396756 1\n Pd Pd91 1 0.379563 0.618186 0.438368 1\n Pd Pd92 1 0.868186 0.129562 0.438368 1\n Pd Pd93 1 0.792969 0.542969 0.477387 1\n Pd Pd94 1 0.295020 0.045020 0.477917 1\n Pd Pd95 1 0.208382 0.457783 0.270903 1\n Pd Pd96 1 0.707784 0.958381 0.270904 1\n", "surface_energy": 1.6136099788293394, "surface_energy_EV_PER_ANG2": 0.10071361790671432, "tasks": { "OUC": 264, "slab": 1290 } }, { "area_fraction": 0.12256209144757532, "initial_structure": "# generated using pymatgen\ndata_Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.79400517\n_cell_length_b 11.52155039\n_cell_length_c 23.04443125\n_cell_angle_alpha 93.37665088\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd\n_chemical_formula_sum Pd24\n_cell_volume 740.541658354\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.000000 0.729167 0.364583 1\n Pd Pd2 1 0.000000 0.312498 0.322917 1\n Pd Pd3 1 0.000000 0.895835 0.281250 1\n Pd Pd4 1 0.500000 0.520835 0.343750 1\n Pd Pd5 1 0.500000 0.104167 0.302083 1\n Pd Pd6 1 0.500000 0.687498 0.260417 1\n Pd Pd7 1 0.000000 0.979167 0.489583 1\n Pd Pd8 1 0.000000 0.562498 0.447917 1\n Pd Pd9 1 0.000000 0.145835 0.406250 1\n Pd Pd10 1 0.500000 0.770835 0.468750 1\n Pd Pd11 1 0.500000 0.354167 0.427083 1\n Pd Pd12 1 0.500000 0.937498 0.385417 1\n Pd Pd13 1 0.000000 0.229167 0.614583 1\n Pd Pd14 1 0.000000 0.812498 0.572917 1\n Pd Pd15 1 0.000000 0.395835 0.531250 1\n Pd Pd16 1 0.500000 0.020835 0.593750 1\n Pd Pd17 1 0.500000 0.604167 0.552083 1\n Pd Pd18 1 0.500000 0.187498 0.510417 1\n Pd Pd19 1 0.000000 0.479167 0.739583 1\n Pd Pd20 1 0.000000 0.062498 0.697917 1\n Pd Pd21 1 0.000000 0.645835 0.656250 1\n Pd Pd22 1 0.500000 0.270835 0.718750 1\n Pd Pd23 1 0.500000 0.854167 0.677083 1\n Pd Pd24 1 0.500000 0.437498 0.635417 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.79400517\n_cell_length_b 11.52155039\n_cell_length_c 23.04443125\n_cell_angle_alpha 93.37665088\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd\n_chemical_formula_sum Pd24\n_cell_volume 740.541658354\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.000000 0.726928 0.366606 1\n Pd Pd2 1 0.000000 0.309763 0.322136 1\n Pd Pd3 1 1.000000 0.898795 0.282243 1\n Pd Pd4 1 0.500000 0.516895 0.339575 1\n Pd Pd5 1 0.500000 0.103983 0.302055 1\n Pd Pd6 1 0.500000 0.693084 0.265000 1\n Pd Pd7 1 -0.000000 0.978709 0.489563 1\n Pd Pd8 1 0.000000 0.560891 0.447202 1\n Pd Pd9 1 0.000000 0.146075 0.406781 1\n Pd Pd10 1 0.500000 0.769598 0.469453 1\n Pd Pd11 1 0.500000 0.354667 0.426296 1\n Pd Pd12 1 0.500000 0.937116 0.386232 1\n Pd Pd13 1 -0.000000 0.229568 0.613744 1\n Pd Pd14 1 0.000000 0.811997 0.573698 1\n Pd Pd15 1 1.000000 0.397117 0.530543 1\n Pd Pd16 1 0.500000 0.020604 0.593228 1\n Pd Pd17 1 0.500000 0.605787 0.552823 1\n Pd Pd18 1 0.500000 0.187975 0.510436 1\n Pd Pd19 1 0.000000 0.473546 0.735022 1\n Pd Pd20 1 0.000000 0.062660 0.697941 1\n Pd Pd21 1 -0.000000 0.649743 0.660438 1\n Pd Pd22 1 0.500000 0.267841 0.717743 1\n Pd Pd23 1 0.499999 0.856899 0.677844 1\n Pd Pd24 1 0.500000 0.439759 0.633398 1\n", "surface_energy": 1.4542136399337386, "surface_energy_EV_PER_ANG2": 0.09076488049068317, "tasks": { "OUC": 2388, "slab": 2680 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84063142\n_cell_length_b 6.24924030\n_cell_length_c 25.46087545\n_cell_angle_alpha 92.81284137\n_cell_angle_beta 93.63234370\n_cell_angle_gamma 104.96377689\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd\n_chemical_formula_sum Pd24\n_cell_volume 740.873539451\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.906250 0.270833 0.364583 1\n Pd Pd2 1 0.156250 0.104167 0.281250 1\n Pd Pd3 1 0.031250 0.687500 0.322917 1\n Pd Pd4 1 0.593750 0.895833 0.302083 1\n Pd Pd5 1 0.468750 0.479167 0.343750 1\n Pd Pd6 1 0.718750 0.312500 0.260417 1\n Pd Pd7 1 0.531250 0.020833 0.489583 1\n Pd Pd8 1 0.781250 0.854167 0.406250 1\n Pd Pd9 1 0.656250 0.437500 0.447917 1\n Pd Pd10 1 0.218750 0.645833 0.427083 1\n Pd Pd11 1 0.093750 0.229167 0.468750 1\n Pd Pd12 1 0.343750 0.062500 0.385417 1\n Pd Pd13 1 0.156250 0.770833 0.614583 1\n Pd Pd14 1 0.406250 0.604167 0.531250 1\n Pd Pd15 1 0.281250 0.187500 0.572917 1\n Pd Pd16 1 0.843750 0.395833 0.552083 1\n Pd Pd17 1 0.718750 0.979167 0.593750 1\n Pd Pd18 1 0.968750 0.812500 0.510417 1\n Pd Pd19 1 0.781250 0.520833 0.739583 1\n Pd Pd20 1 0.031250 0.354167 0.656250 1\n Pd Pd21 1 0.906250 0.937500 0.697917 1\n Pd Pd22 1 0.468750 0.145833 0.677083 1\n Pd Pd23 1 0.343750 0.729167 0.718750 1\n Pd Pd24 1 0.593750 0.562500 0.635417 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84063142\n_cell_length_b 6.24924030\n_cell_length_c 25.46087545\n_cell_angle_alpha 92.81284137\n_cell_angle_beta 93.63234370\n_cell_angle_gamma 104.96377689\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd\n_chemical_formula_sum Pd24\n_cell_volume 740.873539451\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.905808 0.275025 0.365862 1\n Pd Pd2 1 0.158309 0.105920 0.283005 1\n Pd Pd3 1 0.030842 0.686624 0.320092 1\n Pd Pd4 1 0.595950 0.894931 0.301677 1\n Pd Pd5 1 0.462356 0.484368 0.341572 1\n Pd Pd6 1 0.721354 0.305972 0.265228 1\n Pd Pd7 1 0.531204 0.020908 0.489366 1\n Pd Pd8 1 0.783345 0.852870 0.405868 1\n Pd Pd9 1 0.654625 0.438566 0.447939 1\n Pd Pd10 1 0.220125 0.646881 0.426771 1\n Pd Pd11 1 0.092559 0.229318 0.468540 1\n Pd Pd12 1 0.344428 0.062655 0.385391 1\n Pd Pd13 1 0.155572 0.770678 0.614609 1\n Pd Pd14 1 0.407441 0.604016 0.531460 1\n Pd Pd15 1 0.279875 0.186452 0.573229 1\n Pd Pd16 1 0.845375 0.394767 0.552061 1\n Pd Pd17 1 0.716655 0.980464 0.594132 1\n Pd Pd18 1 0.968796 0.812425 0.510633 1\n Pd Pd19 1 0.778646 0.527361 0.734772 1\n Pd Pd20 1 0.037644 0.348966 0.658428 1\n Pd Pd21 1 0.904050 0.938402 0.698323 1\n Pd Pd22 1 0.469158 0.146709 0.679908 1\n Pd Pd23 1 0.341691 0.727414 0.716995 1\n Pd Pd24 1 0.594192 0.558308 0.634138 1\n", "surface_energy": 1.5858838482619733, "surface_energy_EV_PER_ANG2": 0.0989830888714271, "tasks": { "OUC": 2872, "slab": 2876 } }, { "area_fraction": 0.009005972530470816, "initial_structure": "# generated using pymatgen\ndata_Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.79436226\n_cell_length_b 8.38332577\n_cell_length_c 23.71128101\n_cell_angle_alpha 90.00129690\n_cell_angle_beta 89.99685434\n_cell_angle_gamma 90.00362461\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd\n_chemical_formula_sum Pd18\n_cell_volume 555.461631988\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.999993 0.444440 0.944444 1\n Pd Pd2 1 0.000003 0.888891 0.888889 1\n Pd Pd3 1 0.000000 0.000000 0.000000 1\n Pd Pd4 1 0.000001 0.333333 0.833335 1\n Pd Pd5 1 0.999992 0.777781 0.777779 1\n Pd Pd6 1 0.000008 0.222219 0.722221 1\n Pd Pd7 1 0.999999 0.666667 0.666665 1\n Pd Pd8 1 0.999997 0.111109 0.611111 1\n Pd Pd9 1 0.000007 0.555560 0.555556 1\n Pd Pd10 1 0.499997 0.611109 0.861111 1\n Pd Pd11 1 0.500007 0.055560 0.805556 1\n Pd Pd12 1 0.499999 0.166667 0.916665 1\n Pd Pd13 1 0.500000 0.500000 0.750000 1\n Pd Pd14 1 0.499993 0.944440 0.694444 1\n Pd Pd15 1 0.500003 0.388891 0.638889 1\n Pd Pd16 1 0.500001 0.833333 0.583335 1\n Pd Pd17 1 0.499992 0.277781 0.527779 1\n Pd Pd18 1 0.500008 0.722219 0.972221 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.79436226\n_cell_length_b 8.38332577\n_cell_length_c 23.71128101\n_cell_angle_alpha 90.00129690\n_cell_angle_beta 89.99685434\n_cell_angle_gamma 90.00362461\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd\n_chemical_formula_sum Pd18\n_cell_volume 555.461631988\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.999971 0.446702 0.945635 1\n Pd Pd2 1 0.999974 0.892280 0.887237 1\n Pd Pd3 1 0.999975 0.991200 0.995825 1\n Pd Pd4 1 0.999987 0.332425 0.834374 1\n Pd Pd5 1 0.999994 0.779351 0.777563 1\n Pd Pd6 1 0.000006 0.219738 0.722338 1\n Pd Pd7 1 0.000017 0.666781 0.667334 1\n Pd Pd8 1 0.000021 0.103836 0.608090 1\n Pd Pd9 1 0.000034 0.559548 0.556782 1\n Pd Pd10 1 0.499982 0.611055 0.860413 1\n Pd Pd11 1 0.499991 0.058074 0.805430 1\n Pd Pd12 1 0.499981 0.173836 0.919712 1\n Pd Pd13 1 0.500008 0.498344 0.750206 1\n Pd Pd14 1 0.500010 0.945285 0.693407 1\n Pd Pd15 1 0.500021 0.385468 0.640535 1\n Pd Pd16 1 0.500033 0.831104 0.582117 1\n Pd Pd17 1 0.500025 0.286617 0.532006 1\n Pd Pd18 1 0.499969 0.718355 0.970997 1\n", "surface_energy": 1.4963725582814784, "surface_energy_EV_PER_ANG2": 0.09339623332658659, "tasks": { "OUC": 631, "slab": 1513 } }, { "area_fraction": 0.09822812824001015, "initial_structure": "# generated using pymatgen\ndata_Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.79429791\n_cell_length_b 6.24796211\n_cell_length_c 21.82408204\n_cell_angle_alpha 86.71875948\n_cell_angle_beta 86.32948963\n_cell_angle_gamma 77.07844883\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd\n_chemical_formula_sum Pd12\n_cell_volume 370.248100007\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.666666 0.395833 0.270833 1\n Pd Pd2 1 0.333334 0.020834 0.312500 1\n Pd Pd3 1 0.000000 0.520833 0.479167 1\n Pd Pd4 1 0.000000 0.645833 0.354167 1\n Pd Pd5 1 0.666666 0.270833 0.395833 1\n Pd Pd6 1 0.333334 0.895834 0.437500 1\n Pd Pd7 1 0.666666 0.145833 0.520833 1\n Pd Pd8 1 0.333334 0.770834 0.562500 1\n Pd Pd9 1 0.000000 0.270833 0.729167 1\n Pd Pd10 1 0.000000 0.395833 0.604167 1\n Pd Pd11 1 0.666666 0.020833 0.645833 1\n Pd Pd12 1 0.333334 0.645834 0.687500 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.79429791\n_cell_length_b 6.24796211\n_cell_length_c 21.82408204\n_cell_angle_alpha 86.71875948\n_cell_angle_beta 86.32948963\n_cell_angle_gamma 77.07844883\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd\n_chemical_formula_sum Pd12\n_cell_volume 370.248100007\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.667893 0.389009 0.275202 1\n Pd Pd2 1 0.334575 0.018917 0.311935 1\n Pd Pd3 1 0.999722 0.520810 0.479746 1\n Pd Pd4 1 0.997301 0.654052 0.351346 1\n Pd Pd5 1 0.664818 0.273919 0.396442 1\n Pd Pd6 1 0.334971 0.892851 0.437208 1\n Pd Pd7 1 0.666944 0.145856 0.520254 1\n Pd Pd8 1 0.331697 0.773817 0.562792 1\n Pd Pd9 1 0.998773 0.277657 0.724798 1\n Pd Pd10 1 0.001848 0.392747 0.603558 1\n Pd Pd11 1 0.669365 0.012614 0.648654 1\n Pd Pd12 1 0.332093 0.647751 0.688065 1\n", "surface_energy": 1.5295826393578664, "surface_energy_EV_PER_ANG2": 0.09546904364634236, "tasks": { "OUC": 2315, "slab": 2583 } }, { "area_fraction": 0.077157271309877, "initial_structure": "# generated using pymatgen\ndata_Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.79447893\n_cell_length_b 4.84012233\n_cell_length_c 28.63325145\n_cell_angle_alpha 88.38256811\n_cell_angle_beta 87.20298163\n_cell_angle_gamma 73.22114113\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd\n_chemical_formula_sum Pd15\n_cell_volume 370.312123783\n_cell_formula_units_Z 15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.291667 0.125000 0.291667 1\n Pd Pd2 1 0.875000 0.041667 0.208333 1\n Pd Pd3 1 0.583333 0.583333 0.250000 1\n Pd Pd4 1 0.416667 0.750000 0.416667 1\n Pd Pd5 1 0.000000 0.666667 0.333333 1\n Pd Pd6 1 0.708333 0.208333 0.375000 1\n Pd Pd7 1 0.541667 0.375000 0.541667 1\n Pd Pd8 1 0.125000 0.291667 0.458333 1\n Pd Pd9 1 0.833333 0.833333 0.500000 1\n Pd Pd10 1 0.666667 0.000000 0.666667 1\n Pd Pd11 1 0.250000 0.916667 0.583333 1\n Pd Pd12 1 0.958333 0.458333 0.625000 1\n Pd Pd13 1 0.791667 0.625000 0.791667 1\n Pd Pd14 1 0.375000 0.541667 0.708333 1\n Pd Pd15 1 0.083333 0.083333 0.750000 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.79447893\n_cell_length_b 4.84012233\n_cell_length_c 28.63325145\n_cell_angle_alpha 88.38256811\n_cell_angle_beta 87.20298163\n_cell_angle_gamma 73.22114113\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd\n_chemical_formula_sum Pd15\n_cell_volume 370.312123783\n_cell_formula_units_Z 15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.290551 0.127010 0.291888 1\n Pd Pd2 1 0.873307 0.042506 0.210881 1\n Pd Pd3 1 0.586294 0.579788 0.247622 1\n Pd Pd4 1 0.416653 0.750033 0.416662 1\n Pd Pd5 1 0.999684 0.667746 0.332885 1\n Pd Pd6 1 0.708199 0.208925 0.374675 1\n Pd Pd7 1 0.541476 0.375249 0.541801 1\n Pd Pd8 1 0.125191 0.291418 0.458199 1\n Pd Pd9 1 0.833333 0.833333 0.500000 1\n Pd Pd10 1 0.666983 0.998921 0.667115 1\n Pd Pd11 1 0.250014 0.916634 0.583338 1\n Pd Pd12 1 0.958467 0.457741 0.625325 1\n Pd Pd13 1 0.793360 0.624161 0.789119 1\n Pd Pd14 1 0.376116 0.539657 0.708112 1\n Pd Pd15 1 0.080372 0.086878 0.752378 1\n", "surface_energy": 1.5704262261977986, "surface_energy_EV_PER_ANG2": 0.09801829994303492, "tasks": { "OUC": 2342, "slab": 2575 } }, { "area_fraction": 0.507427561886919, "initial_structure": "# generated using pymatgen\ndata_Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.79398961\n_cell_length_b 2.79398961\n_cell_length_c 27.37223457\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd\n_chemical_formula_sum Pd6\n_cell_volume 185.050583347\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.333334 0.666668 0.083333 1\n Pd Pd2 1 0.000000 0.000000 0.000000 1\n Pd Pd3 1 0.666666 0.333332 0.166667 1\n Pd Pd4 1 0.333334 0.666668 0.333333 1\n Pd Pd5 1 0.000000 0.000000 0.250000 1\n Pd Pd6 1 0.666666 0.333332 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.79398961\n_cell_length_b 2.79398961\n_cell_length_c 27.37223457\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd\n_chemical_formula_sum Pd6\n_cell_volume 185.050583347\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.333334 0.666668 0.083523 1\n Pd Pd2 1 -0.000000 0.000000 0.999810 1\n Pd Pd3 1 0.666666 0.333332 0.166651 1\n Pd Pd4 1 0.333334 0.666668 0.333143 1\n Pd Pd5 1 -0.000000 -0.000000 0.250016 1\n Pd Pd6 1 0.666666 0.333332 0.416857 1\n", "surface_energy": 1.338106158145364, "surface_energy_EV_PER_ANG2": 0.08351802114402199, "tasks": { "OUC": 245, "slab": 2034 } } ], "weighted_surface_energy": 1.428126688673653, "weighted_surface_energy_EV_PER_ANG2": 0.08913666098533192 }, { "e_above_hull": 0.344505830000001, "material_id": "mp-8636", "polymorph": 1, "pretty_formula": "Nb", "shape_factor": 5.220805387340356, "spacegroup": { "number": 225, "symbol": "Fm-3m" }, "surface_anisotropy": 0.0, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32662300\n_cell_length_b 8.61124563\n_cell_length_c 26.32815005\n_cell_angle_alpha 82.41196936\n_cell_angle_beta 86.37785921\n_cell_angle_gamma 78.86298961\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb20\n_cell_volume 732.972226317\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.400000 0.762500 0.437500 1\n Nb Nb2 1 0.200000 0.262500 0.337500 1\n Nb Nb3 1 0.000000 0.512500 0.487500 1\n Nb Nb4 1 0.800000 0.012500 0.387500 1\n Nb Nb5 1 0.600000 0.512500 0.287500 1\n Nb Nb6 1 0.000000 0.637500 0.362500 1\n Nb Nb7 1 0.800000 0.137500 0.262500 1\n Nb Nb8 1 0.600000 0.387500 0.412500 1\n Nb Nb9 1 0.400000 0.887500 0.312500 1\n Nb Nb10 1 0.200000 0.137500 0.462500 1\n Nb Nb11 1 0.400000 0.512500 0.687500 1\n Nb Nb12 1 0.200000 0.012500 0.587500 1\n Nb Nb13 1 0.000000 0.262500 0.737500 1\n Nb Nb14 1 0.800000 0.762500 0.637500 1\n Nb Nb15 1 0.600000 0.262500 0.537500 1\n Nb Nb16 1 0.000000 0.387500 0.612500 1\n Nb Nb17 1 0.800000 0.887500 0.512500 1\n Nb Nb18 1 0.600000 0.137500 0.662500 1\n Nb Nb19 1 0.400000 0.637500 0.562500 1\n Nb Nb20 1 0.200000 0.887500 0.712500 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32662300\n_cell_length_b 8.61124563\n_cell_length_c 26.32815005\n_cell_angle_alpha 82.41196936\n_cell_angle_beta 86.37785921\n_cell_angle_gamma 78.86298961\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb20\n_cell_volume 732.972226317\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.401061 0.760993 0.436885 1\n Nb Nb2 1 0.201933 0.258156 0.337978 1\n Nb Nb3 1 0.999602 0.513585 0.487211 1\n Nb Nb4 1 0.799670 0.013359 0.387301 1\n Nb Nb5 1 0.596953 0.511087 0.295007 1\n Nb Nb6 1 0.999709 0.640712 0.359870 1\n Nb Nb7 1 0.797667 0.134075 0.270591 1\n Nb Nb8 1 0.600957 0.386973 0.411114 1\n Nb Nb9 1 0.397900 0.894177 0.310024 1\n Nb Nb10 1 0.200358 0.134426 0.464859 1\n Nb Nb11 1 0.402100 0.505823 0.689976 1\n Nb Nb12 1 0.199043 0.013027 0.588886 1\n Nb Nb13 1 0.002333 0.265925 0.729409 1\n Nb Nb14 1 0.800291 0.759288 0.640130 1\n Nb Nb15 1 0.599642 0.265574 0.535141 1\n Nb Nb16 1 0.000330 0.386641 0.612699 1\n Nb Nb17 1 0.800398 0.886415 0.512789 1\n Nb Nb18 1 0.598067 0.141844 0.662022 1\n Nb Nb19 1 0.398939 0.639007 0.563115 1\n Nb Nb20 1 0.203047 0.888913 0.704993 1\n", "surface_energy": 2.3187804119661104, "surface_energy_EV_PER_ANG2": 0.1447268965142088, "tasks": { "OUC": 2438, "slab": 2508 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99300340\n_cell_length_b 4.22995900\n_cell_length_c 23.94403003\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb8\n_cell_volume 303.138164375\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.000000 0.000000 0.906250 1\n Nb Nb2 1 0.000000 0.000000 0.781250 1\n Nb Nb3 1 0.500000 0.500000 0.968750 1\n Nb Nb4 1 0.500000 0.500000 0.843750 1\n Nb Nb5 1 0.000000 0.000000 0.656250 1\n Nb Nb6 1 0.000000 0.000000 0.531250 1\n Nb Nb7 1 0.500000 0.500000 0.718750 1\n Nb Nb8 1 0.500000 0.500000 0.593750 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99300340\n_cell_length_b 4.22995900\n_cell_length_c 23.94403003\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb8\n_cell_volume 303.138164375\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.000000 0.000000 0.906123 1\n Nb Nb2 1 0.000000 0.000000 0.782963 1\n Nb Nb3 1 0.500000 0.500000 0.952842 1\n Nb Nb4 1 0.500000 0.500000 0.838531 1\n Nb Nb5 1 0.000000 0.000000 0.661469 1\n Nb Nb6 1 0.000000 0.000000 0.547158 1\n Nb Nb7 1 0.500000 0.500000 0.717037 1\n Nb Nb8 1 0.500000 0.500000 0.593877 1\n", "surface_energy": 2.030289135475691, "surface_energy_EV_PER_ANG2": 0.12672068648137574, "tasks": { "OUC": 1628, "slab": 1684 } }, { "area_fraction": 1.0, "initial_structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69158500\n_cell_length_b 5.51467840\n_cell_length_c 25.49333202\n_cell_angle_alpha 92.12362175\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb18\n_cell_volume 659.125337843\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.000000 0.583334 0.347222 1\n Nb Nb2 1 0.000000 0.250001 0.513889 1\n Nb Nb3 1 0.000000 0.916667 0.680556 1\n Nb Nb4 1 0.000000 0.027777 0.291667 1\n Nb Nb5 1 0.000000 0.694444 0.458333 1\n Nb Nb6 1 0.000000 0.361111 0.625000 1\n Nb Nb7 1 0.000000 0.472222 0.736111 1\n Nb Nb8 1 0.000000 0.138889 0.402778 1\n Nb Nb9 1 0.000000 0.805556 0.569444 1\n Nb Nb10 1 0.500000 0.305556 0.319444 1\n Nb Nb11 1 0.500000 0.972222 0.486111 1\n Nb Nb12 1 0.500000 0.638889 0.652778 1\n Nb Nb13 1 0.500000 0.750001 0.263889 1\n Nb Nb14 1 0.500000 0.416667 0.430556 1\n Nb Nb15 1 0.500000 0.083334 0.597222 1\n Nb Nb16 1 0.500000 0.861111 0.375000 1\n Nb Nb17 1 0.500000 0.527777 0.541667 1\n Nb Nb18 1 0.500000 0.194444 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69158500\n_cell_length_b 5.51467840\n_cell_length_c 25.49333202\n_cell_angle_alpha 92.12362175\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb18\n_cell_volume 659.125337843\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.000000 0.590509 0.344327 1\n Nb Nb2 1 0.000000 0.250279 0.513930 1\n Nb Nb3 1 0.000000 0.925773 0.678241 1\n Nb Nb4 1 0.000000 0.043901 0.294950 1\n Nb Nb5 1 0.000000 0.692683 0.459002 1\n Nb Nb6 1 0.000000 0.363224 0.623052 1\n Nb Nb7 1 0.000000 0.465616 0.723285 1\n Nb Nb8 1 0.000000 0.137866 0.402270 1\n Nb Nb9 1 0.000000 0.806369 0.569230 1\n Nb Nb10 1 0.500000 0.296450 0.321759 1\n Nb Nb11 1 0.500000 0.971944 0.486070 1\n Nb Nb12 1 0.500000 0.631714 0.655673 1\n Nb Nb13 1 0.500000 0.756607 0.276715 1\n Nb Nb14 1 0.500000 0.415854 0.430770 1\n Nb Nb15 1 0.500000 0.084357 0.597730 1\n Nb Nb16 1 0.500000 0.858998 0.376948 1\n Nb Nb17 1 0.500000 0.529538 0.540998 1\n Nb Nb18 1 0.500000 0.178320 0.705050 1\n", "surface_energy": 0.538339420684726, "surface_energy_EV_PER_ANG2": 0.03360050534534883, "tasks": { "OUC": 2421, "slab": 2425 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.33146200\n_cell_length_b 5.50380332\n_cell_length_c 20.98273240\n_cell_angle_alpha 89.99999418\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.61689181\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb10\n_cell_volume 366.689907125\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.600000 0.200000 0.400000 1\n Nb Nb2 1 0.200000 0.400000 0.300000 1\n Nb Nb3 1 0.800000 0.600000 0.200000 1\n Nb Nb4 1 0.400000 0.800000 0.100000 1\n Nb Nb5 1 0.000000 0.000000 0.000000 1\n Nb Nb6 1 0.900000 0.800000 0.350000 1\n Nb Nb7 1 0.500000 0.000000 0.250000 1\n Nb Nb8 1 0.100000 0.200000 0.150000 1\n Nb Nb9 1 0.700000 0.400000 0.050000 1\n Nb Nb10 1 0.300000 0.600000 0.450000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.33146200\n_cell_length_b 5.50380332\n_cell_length_c 20.98273240\n_cell_angle_alpha 89.99999418\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.61689181\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb10\n_cell_volume 366.689907125\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.611942 0.223885 0.400829 1\n Nb Nb2 1 0.203579 0.407157 0.300723 1\n Nb Nb3 1 0.797303 0.594605 0.200104 1\n Nb Nb4 1 0.397068 0.794136 0.099445 1\n Nb Nb5 1 0.993740 0.987480 0.010043 1\n Nb Nb6 1 0.902932 0.805864 0.350555 1\n Nb Nb7 1 0.502697 0.005395 0.249896 1\n Nb Nb8 1 0.096421 0.192843 0.149277 1\n Nb Nb9 1 0.688058 0.376115 0.049171 1\n Nb Nb10 1 0.306260 0.612520 0.439957 1\n", "surface_energy": 2.2776934222938503, "surface_energy_EV_PER_ANG2": 0.14216244820694734, "tasks": { "OUC": 1305, "slab": 1311 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99342059\n_cell_length_b 14.03420776\n_cell_length_c 29.32682914\n_cell_angle_alpha 100.03580940\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000289\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb32\n_cell_volume 1213.17726609\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.000000 0.625000 0.726562 1\n Nb Nb2 1 0.000000 0.875000 0.664062 1\n Nb Nb3 1 0.000000 0.250000 0.695312 1\n Nb Nb4 1 0.000000 0.500000 0.632812 1\n Nb Nb5 1 0.000000 0.750000 0.570312 1\n Nb Nb6 1 0.000000 0.000000 0.507812 1\n Nb Nb7 1 0.000000 0.125000 0.601562 1\n Nb Nb8 1 0.000000 0.375000 0.539062 1\n Nb Nb9 1 0.500000 0.687500 0.648438 1\n Nb Nb10 1 0.500000 0.937500 0.585937 1\n Nb Nb11 1 0.500000 0.312500 0.617188 1\n Nb Nb12 1 0.500000 0.562500 0.554688 1\n Nb Nb13 1 0.500000 0.812500 0.742188 1\n Nb Nb14 1 0.500000 0.062500 0.679688 1\n Nb Nb15 1 0.500000 0.187500 0.523437 1\n Nb Nb16 1 0.500000 0.437500 0.710937 1\n Nb Nb17 1 0.000000 0.625000 0.476562 1\n Nb Nb18 1 0.000000 0.875000 0.414062 1\n Nb Nb19 1 0.000000 0.250000 0.445312 1\n Nb Nb20 1 0.000000 0.500000 0.382812 1\n Nb Nb21 1 0.000000 0.750000 0.320312 1\n Nb Nb22 1 0.000000 0.000000 0.257812 1\n Nb Nb23 1 0.000000 0.125000 0.351562 1\n Nb Nb24 1 0.000000 0.375000 0.289062 1\n Nb Nb25 1 0.500000 0.687500 0.398437 1\n Nb Nb26 1 0.500000 0.937500 0.335937 1\n Nb Nb27 1 0.500000 0.312500 0.367188 1\n Nb Nb28 1 0.500000 0.562500 0.304688 1\n Nb Nb29 1 0.500000 0.812500 0.492188 1\n Nb Nb30 1 0.500000 0.062500 0.429688 1\n Nb Nb31 1 0.500000 0.187500 0.273438 1\n Nb Nb32 1 0.500000 0.437500 0.460938 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99342059\n_cell_length_b 14.03420776\n_cell_length_c 29.32682914\n_cell_angle_alpha 100.03580940\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000289\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb32\n_cell_volume 1213.17726609\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.000000 0.606122 0.702825 1\n Nb Nb2 1 0.000000 0.894483 0.663161 1\n Nb Nb3 1 0.000000 0.255340 0.707599 1\n Nb Nb4 1 0.000000 0.498780 0.618886 1\n Nb Nb5 1 0.000000 0.771761 0.555512 1\n Nb Nb6 1 0.000000 0.993419 0.517298 1\n Nb Nb7 1 0.000000 0.116739 0.628277 1\n Nb Nb8 1 0.000000 0.374513 0.539723 1\n Nb Nb9 1 0.500000 0.695197 0.627006 1\n Nb Nb10 1 0.500000 0.946863 0.590668 1\n Nb Nb11 1 0.500000 0.307891 0.621693 1\n Nb Nb12 1 0.500000 0.578339 0.536620 1\n Nb Nb13 1 0.500000 0.782623 0.717025 1\n Nb Nb14 1 0.500000 0.062703 0.703190 1\n Nb Nb15 1 0.500000 0.173973 0.546531 1\n Nb Nb16 1 0.500000 0.424021 0.702976 1\n Nb Nb17 1 0.000000 0.638527 0.453468 1\n Nb Nb18 1 0.000000 0.865637 0.409331 1\n Nb Nb19 1 0.000000 0.234161 0.463380 1\n Nb Nb20 1 0.000000 0.504609 0.378307 1\n Nb Nb21 1 0.000000 0.749797 0.296810 1\n Nb Nb22 1 0.000000 0.029877 0.282975 1\n Nb Nb23 1 0.000000 0.117303 0.372994 1\n Nb Nb24 1 0.000000 0.388479 0.297023 1\n Nb Nb25 1 0.500000 0.695761 0.371722 1\n Nb Nb26 1 0.500000 0.918017 0.336838 1\n Nb Nb27 1 0.500000 0.313720 0.381114 1\n Nb Nb28 1 0.500000 0.557160 0.292401 1\n Nb Nb29 1 0.500000 0.819081 0.482702 1\n Nb Nb30 1 0.500000 0.040739 0.444488 1\n Nb Nb31 1 0.500000 0.206378 0.297175 1\n Nb Nb32 1 0.500000 0.437987 0.460277 1\n", "surface_energy": 1.5075278961812817, "surface_energy_EV_PER_ANG2": 0.09409249478604792, "tasks": { "OUC": 2892, "slab": 2903 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99178576\n_cell_length_b 2.99178576\n_cell_length_c 25.38615000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb6\n_cell_volume 227.225895594\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.000000 0.000000 0.000000 1\n Nb Nb2 1 0.500000 0.500000 0.916667 1\n Nb Nb3 1 0.000000 0.000000 0.833333 1\n Nb Nb4 1 0.500000 0.500000 0.750000 1\n Nb Nb5 1 0.000000 0.000000 0.666667 1\n Nb Nb6 1 0.500000 0.500000 0.583333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99178576\n_cell_length_b 2.99178576\n_cell_length_c 25.38615000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb6\n_cell_volume 227.225895594\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.000000 0.000000 0.002834 1\n Nb Nb2 1 0.500000 0.500000 0.921631 1\n Nb Nb3 1 0.000000 0.000000 0.833741 1\n Nb Nb4 1 0.500000 0.500000 0.749592 1\n Nb Nb5 1 0.000000 0.000000 0.661703 1\n Nb Nb6 1 0.500000 0.500000 0.580499 1\n", "surface_energy": 2.017970972245668, "surface_energy_EV_PER_ANG2": 0.12595184717005647, "tasks": { "OUC": 1303, "slab": 1307 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.21392740\n_cell_length_b 9.21350193\n_cell_length_c 22.55932771\n_cell_angle_alpha 99.84756441\n_cell_angle_beta 99.84497396\n_cell_angle_gamma 73.37870133\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb48\n_cell_volume 1792.88488829\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.499999 0.500000 0.000000 1\n Nb Nb2 1 0.416670 0.916669 0.083312 1\n Nb Nb3 1 0.916670 0.416669 0.083312 1\n Nb Nb4 1 0.833330 0.833330 0.166688 1\n Nb Nb5 1 0.999999 0.999999 0.500000 1\n Nb Nb6 1 0.333330 0.333330 0.166688 1\n Nb Nb7 1 0.250001 0.750000 0.250000 1\n Nb Nb8 1 0.750000 0.250002 0.250000 1\n Nb Nb9 1 0.666670 0.666670 0.333312 1\n Nb Nb10 1 0.166670 0.166671 0.333312 1\n Nb Nb11 1 0.083331 0.583329 0.416688 1\n Nb Nb12 1 0.583330 0.083330 0.416688 1\n Nb Nb13 1 0.666670 0.666669 0.083312 1\n Nb Nb14 1 0.583331 0.083331 0.166688 1\n Nb Nb15 1 0.083331 0.583330 0.166688 1\n Nb Nb16 1 0.000000 0.000001 0.250000 1\n Nb Nb17 1 0.166670 0.166669 0.083311 1\n Nb Nb18 1 0.500000 0.500001 0.250000 1\n Nb Nb19 1 0.416670 0.916670 0.333312 1\n Nb Nb20 1 0.916670 0.416671 0.333312 1\n Nb Nb21 1 0.833330 0.833329 0.416688 1\n Nb Nb22 1 0.333330 0.333330 0.416688 1\n Nb Nb23 1 0.250000 0.749999 0.000000 1\n Nb Nb24 1 0.749999 0.250000 0.000000 1\n Nb Nb25 1 0.375001 0.625000 0.125000 1\n Nb Nb26 1 0.291671 0.041672 0.208309 1\n Nb Nb27 1 0.791671 0.541672 0.208309 1\n Nb Nb28 1 0.708330 0.958330 0.291691 1\n Nb Nb29 1 0.875000 0.125001 0.125000 1\n Nb Nb30 1 0.208330 0.458329 0.291691 1\n Nb Nb31 1 0.125000 0.874999 0.375000 1\n Nb Nb32 1 0.624999 0.375000 0.375000 1\n Nb Nb33 1 0.541670 0.791671 0.458310 1\n Nb Nb34 1 0.041670 0.291672 0.458310 1\n Nb Nb35 1 0.958329 0.708327 0.041691 1\n Nb Nb36 1 0.458329 0.208328 0.041690 1\n Nb Nb37 1 0.624999 0.375001 0.125000 1\n Nb Nb38 1 0.541672 0.791672 0.208309 1\n Nb Nb39 1 0.041671 0.291672 0.208309 1\n Nb Nb40 1 0.958329 0.708329 0.291691 1\n Nb Nb41 1 0.125000 0.875000 0.124999 1\n Nb Nb42 1 0.458329 0.208330 0.291691 1\n Nb Nb43 1 0.375000 0.625000 0.375000 1\n Nb Nb44 1 0.875000 0.125001 0.375000 1\n Nb Nb45 1 0.791670 0.541671 0.458310 1\n Nb Nb46 1 0.291670 0.041670 0.458309 1\n Nb Nb47 1 0.208330 0.458328 0.041691 1\n Nb Nb48 1 0.708329 0.958328 0.041691 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.21392740\n_cell_length_b 9.21350193\n_cell_length_c 22.55932771\n_cell_angle_alpha 99.84756441\n_cell_angle_beta 99.84497396\n_cell_angle_gamma 73.37870133\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb48\n_cell_volume 1792.88488829\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.463689 0.472026 0.998553 1\n Nb Nb2 1 0.417564 0.935439 0.094336 1\n Nb Nb3 1 0.922041 0.432718 0.094121 1\n Nb Nb4 1 0.804229 0.812919 0.153232 1\n Nb Nb5 1 0.999655 0.992651 0.474616 1\n Nb Nb6 1 0.299433 0.317425 0.158180 1\n Nb Nb7 1 0.268958 0.773659 0.261175 1\n Nb Nb8 1 0.764387 0.276362 0.259178 1\n Nb Nb9 1 0.655853 0.643617 0.322752 1\n Nb Nb10 1 0.159026 0.146820 0.325310 1\n Nb Nb11 1 0.097724 0.614346 0.424627 1\n Nb Nb12 1 0.614051 0.105277 0.426541 1\n Nb Nb13 1 0.631574 0.641174 0.071180 1\n Nb Nb14 1 0.594145 0.106493 0.175926 1\n Nb Nb15 1 0.092010 0.604277 0.175035 1\n Nb Nb16 1 0.977336 0.984104 0.240747 1\n Nb Nb17 1 0.131385 0.151881 0.073931 1\n Nb Nb18 1 0.477175 0.482863 0.238767 1\n Nb Nb19 1 0.448445 0.938491 0.345013 1\n Nb Nb20 1 0.941679 0.436158 0.341393 1\n Nb Nb21 1 0.824120 0.826536 0.402870 1\n Nb Nb22 1 0.331270 0.320050 0.408185 1\n Nb Nb23 1 0.257235 0.747413 0.018582 1\n Nb Nb24 1 0.733738 0.279203 0.020935 1\n Nb Nb25 1 0.349127 0.601042 0.116619 1\n Nb Nb26 1 0.318004 0.057201 0.220429 1\n Nb Nb27 1 0.806012 0.547654 0.213356 1\n Nb Nb28 1 0.699245 0.933205 0.281268 1\n Nb Nb29 1 0.867739 0.109310 0.120047 1\n Nb Nb30 1 0.203870 0.432544 0.284325 1\n Nb Nb31 1 0.154600 0.887710 0.383162 1\n Nb Nb32 1 0.659992 0.398085 0.389046 1\n Nb Nb33 1 0.560657 0.756225 0.439989 1\n Nb Nb34 1 0.050881 0.252557 0.439051 1\n Nb Nb35 1 0.981430 0.739542 0.059661 1\n Nb Nb36 1 0.410791 0.233398 0.046209 1\n Nb Nb37 1 0.624358 0.375757 0.129706 1\n Nb Nb38 1 0.529445 0.765568 0.199685 1\n Nb Nb39 1 0.030517 0.269786 0.203045 1\n Nb Nb40 1 0.985190 0.714660 0.296948 1\n Nb Nb41 1 0.149500 0.893366 0.139509 1\n Nb Nb42 1 0.494583 0.223987 0.303917 1\n Nb Nb43 1 0.368594 0.596025 0.365745 1\n Nb Nb44 1 0.861577 0.104955 0.361630 1\n Nb Nb45 1 0.838427 0.566846 0.459406 1\n Nb Nb46 1 0.328331 0.054871 0.458941 1\n Nb Nb47 1 0.161170 0.454492 0.033142 1\n Nb Nb48 1 0.659236 0.989315 0.049978 1\n", "surface_energy": 2.2186270384081013, "surface_energy_EV_PER_ANG2": 0.1384758143264873, "tasks": { "OUC": 1328, "slab": 1359 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99700987\n_cell_length_b 12.33200952\n_cell_length_c 24.66422310\n_cell_angle_alpha 93.61869651\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb24\n_cell_volume 909.75132615\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.000000 0.729167 0.364583 1\n Nb Nb2 1 0.000000 0.312501 0.322917 1\n Nb Nb3 1 0.000000 0.895832 0.281250 1\n Nb Nb4 1 0.500000 0.520833 0.343750 1\n Nb Nb5 1 0.500000 0.104167 0.302083 1\n Nb Nb6 1 0.500000 0.687501 0.260417 1\n Nb Nb7 1 0.000000 0.979167 0.489583 1\n Nb Nb8 1 0.000000 0.562501 0.447917 1\n Nb Nb9 1 0.000000 0.145832 0.406250 1\n Nb Nb10 1 0.500000 0.770833 0.468750 1\n Nb Nb11 1 0.500000 0.354167 0.427083 1\n Nb Nb12 1 0.500000 0.937501 0.385417 1\n Nb Nb13 1 0.000000 0.229167 0.614583 1\n Nb Nb14 1 0.000000 0.812501 0.572917 1\n Nb Nb15 1 0.000000 0.395832 0.531250 1\n Nb Nb16 1 0.500000 0.020833 0.593750 1\n Nb Nb17 1 0.500000 0.604167 0.552083 1\n Nb Nb18 1 0.500000 0.187501 0.510417 1\n Nb Nb19 1 0.000000 0.479167 0.739583 1\n Nb Nb20 1 0.000000 0.062501 0.697917 1\n Nb Nb21 1 0.000000 0.645832 0.656250 1\n Nb Nb22 1 0.500000 0.270833 0.718750 1\n Nb Nb23 1 0.500000 0.854167 0.677083 1\n Nb Nb24 1 0.500000 0.437501 0.635417 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99700987\n_cell_length_b 12.33200952\n_cell_length_c 24.66422310\n_cell_angle_alpha 93.61869651\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb24\n_cell_volume 909.75132615\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.000069 0.815462 0.376719 1\n Nb Nb2 1 0.000015 0.421167 0.333098 1\n Nb Nb3 1 0.000020 0.030994 0.299144 1\n Nb Nb4 1 0.500108 0.615241 0.351097 1\n Nb Nb5 1 0.499921 0.228241 0.316141 1\n Nb Nb6 1 0.500180 0.836597 0.287119 1\n Nb Nb7 1 0.999963 0.985702 0.491044 1\n Nb Nb8 1 0.999960 0.593127 0.449916 1\n Nb Nb9 1 0.999991 0.206327 0.411717 1\n Nb Nb10 1 0.499970 0.788153 0.472264 1\n Nb Nb11 1 0.500004 0.400504 0.429801 1\n Nb Nb12 1 0.499996 0.010537 0.393682 1\n Nb Nb13 1 0.000043 0.156103 0.606305 1\n Nb Nb14 1 0.999885 0.766165 0.570210 1\n Nb Nb15 1 0.000024 0.378499 0.527748 1\n Nb Nb16 1 0.499940 0.960335 0.588275 1\n Nb Nb17 1 0.499998 0.573534 0.550100 1\n Nb Nb18 1 0.500004 0.180932 0.508931 1\n Nb Nb19 1 0.000103 0.330054 0.712859 1\n Nb Nb20 1 0.999958 0.938515 0.683889 1\n Nb Nb21 1 0.999910 0.551399 0.648904 1\n Nb Nb22 1 0.500081 0.135698 0.700866 1\n Nb Nb23 1 0.499813 0.745538 0.666913 1\n Nb Nb24 1 0.500045 0.351180 0.623258 1\n", "surface_energy": 0.9845960056164212, "surface_energy_EV_PER_ANG2": 0.06145365187569723, "tasks": { "OUC": 2424, "slab": 2714 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.00442638\n_cell_length_b 6.34590258\n_cell_length_c 21.58377919\n_cell_angle_alpha 93.27370985\n_cell_angle_beta 94.15263395\n_cell_angle_gamma 99.80490215\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb18\n_cell_volume 671.980227069\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.208333 0.000000 0.736111 1\n Nb Nb2 1 0.208333 0.666667 0.402778 1\n Nb Nb3 1 0.708333 0.333333 0.569444 1\n Nb Nb4 1 0.541667 0.555556 0.291667 1\n Nb Nb5 1 0.041667 0.222222 0.458333 1\n Nb Nb6 1 0.541667 0.888889 0.625000 1\n Nb Nb7 1 0.375000 0.111111 0.347222 1\n Nb Nb8 1 0.875000 0.777778 0.513889 1\n Nb Nb9 1 0.375000 0.444444 0.680556 1\n Nb Nb10 1 0.958333 0.333333 0.319444 1\n Nb Nb11 1 0.458333 0.000000 0.486111 1\n Nb Nb12 1 0.958333 0.666667 0.652778 1\n Nb Nb13 1 0.791667 0.888889 0.375000 1\n Nb Nb14 1 0.291667 0.555556 0.541667 1\n Nb Nb15 1 0.791667 0.222222 0.708333 1\n Nb Nb16 1 0.125000 0.777778 0.263889 1\n Nb Nb17 1 0.625000 0.444444 0.430556 1\n Nb Nb18 1 0.125000 0.111111 0.597222 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.00442638\n_cell_length_b 6.34590258\n_cell_length_c 21.58377919\n_cell_angle_alpha 93.27370985\n_cell_angle_beta 94.15263395\n_cell_angle_gamma 99.80490215\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb18\n_cell_volume 671.980227069\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.137124 0.033151 0.716038 1\n Nb Nb2 1 0.226403 0.653254 0.404575 1\n Nb Nb3 1 0.677153 0.333036 0.566832 1\n Nb Nb4 1 0.605061 0.517303 0.300594 1\n Nb Nb5 1 0.057349 0.213178 0.458785 1\n Nb Nb6 1 0.522151 0.897829 0.627571 1\n Nb Nb7 1 0.412801 0.108710 0.352853 1\n Nb Nb8 1 0.869466 0.784287 0.514245 1\n Nb Nb9 1 0.327170 0.477091 0.681693 1\n Nb Nb10 1 0.006163 0.300686 0.318307 1\n Nb Nb11 1 0.463867 0.993491 0.485755 1\n Nb Nb12 1 0.920532 0.669068 0.647147 1\n Nb Nb13 1 0.811183 0.879949 0.372429 1\n Nb Nb14 1 0.275985 0.564600 0.541215 1\n Nb Nb15 1 0.728273 0.260475 0.699406 1\n Nb Nb16 1 0.196209 0.744627 0.283962 1\n Nb Nb17 1 0.656180 0.444741 0.433168 1\n Nb Nb18 1 0.106930 0.124524 0.595425 1\n", "surface_energy": 2.3244426974579455, "surface_energy_EV_PER_ANG2": 0.14508030859332668, "tasks": { "OUC": 2898, "slab": 2901 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.87321873\n_cell_length_b 9.81807667\n_cell_length_c 47.16875429\n_cell_angle_alpha 94.68034308\n_cell_angle_beta 91.00411318\n_cell_angle_gamma 95.54791793\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb36\n_cell_volume 1319.52374417\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.833310 0.527779 0.972221 1\n Nb Nb2 1 0.333310 0.277779 0.722221 1\n Nb Nb3 1 0.666694 0.055553 0.944448 1\n Nb Nb4 1 0.166694 0.805553 0.694448 1\n Nb Nb5 1 0.499998 0.749999 0.750000 1\n Nb Nb6 1 0.999998 0.499999 0.500000 1\n Nb Nb7 1 0.499962 0.583340 0.916664 1\n Nb Nb8 1 0.999962 0.333340 0.666664 1\n Nb Nb9 1 0.333390 0.111110 0.888888 1\n Nb Nb10 1 0.833390 0.861110 0.638888 1\n Nb Nb11 1 0.166614 0.638891 0.861112 1\n Nb Nb12 1 0.666614 0.388891 0.611112 1\n Nb Nb13 1 0.000041 0.166661 0.833336 1\n Nb Nb14 1 0.500041 0.916661 0.583336 1\n Nb Nb15 1 0.833305 0.694447 0.805553 1\n Nb Nb16 1 0.333305 0.444447 0.555553 1\n Nb Nb17 1 0.666687 0.222220 0.777779 1\n Nb Nb18 1 0.166687 0.972220 0.527779 1\n Nb Nb19 1 0.083309 0.319448 0.930551 1\n Nb Nb20 1 0.583309 0.069448 0.680551 1\n Nb Nb21 1 0.916693 0.847222 0.902779 1\n Nb Nb22 1 0.416693 0.597222 0.652779 1\n Nb Nb23 1 0.250042 0.791661 0.958336 1\n Nb Nb24 1 0.750042 0.541661 0.708336 1\n Nb Nb25 1 0.750002 0.375000 0.875000 1\n Nb Nb26 1 0.250002 0.125000 0.625000 1\n Nb Nb27 1 0.583310 0.902780 0.847221 1\n Nb Nb28 1 0.083310 0.652780 0.597221 1\n Nb Nb29 1 0.416692 0.430552 0.819449 1\n Nb Nb30 1 0.916692 0.180552 0.569449 1\n Nb Nb31 1 0.249956 0.958338 0.791664 1\n Nb Nb32 1 0.749956 0.708338 0.541664 1\n Nb Nb33 1 0.083385 0.486109 0.763889 1\n Nb Nb34 1 0.583385 0.236109 0.513889 1\n Nb Nb35 1 0.416611 0.263890 0.986111 1\n Nb Nb36 1 0.916611 0.013890 0.736111 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.87321873\n_cell_length_b 9.81807667\n_cell_length_c 47.16875429\n_cell_angle_alpha 94.68034308\n_cell_angle_beta 91.00411318\n_cell_angle_gamma 95.54791793\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb36\n_cell_volume 1319.52374417\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.834944 0.526639 0.969832 1\n Nb Nb2 1 0.331516 0.277716 0.721924 1\n Nb Nb3 1 0.673463 0.057174 0.945311 1\n Nb Nb4 1 0.166711 0.805786 0.694474 1\n Nb Nb5 1 0.499505 0.750535 0.750366 1\n Nb Nb6 1 0.990998 0.489733 0.505165 1\n Nb Nb7 1 0.500038 0.584985 0.916108 1\n Nb Nb8 1 0.999700 0.333996 0.666968 1\n Nb Nb9 1 0.329668 0.108687 0.888383 1\n Nb Nb10 1 0.830831 0.862225 0.638206 1\n Nb Nb11 1 0.171368 0.638398 0.861386 1\n Nb Nb12 1 0.661703 0.390630 0.611835 1\n Nb Nb13 1 0.004778 0.164580 0.832871 1\n Nb Nb14 1 0.509035 0.914734 0.581800 1\n Nb Nb15 1 0.835018 0.695179 0.806154 1\n Nb Nb16 1 0.324529 0.445139 0.557136 1\n Nb Nb17 1 0.668585 0.221212 0.777364 1\n Nb Nb18 1 0.201176 0.978374 0.528339 1\n Nb Nb19 1 0.092031 0.318737 0.928978 1\n Nb Nb20 1 0.581557 0.068714 0.679960 1\n Nb Nb21 1 0.907858 0.849151 0.904304 1\n Nb Nb22 1 0.411999 0.599307 0.653231 1\n Nb Nb23 1 0.215652 0.785541 0.957769 1\n Nb Nb24 1 0.747960 0.542708 0.708755 1\n Nb Nb25 1 0.755064 0.373236 0.874285 1\n Nb Nb26 1 0.245417 0.125428 0.624730 1\n Nb Nb27 1 0.585868 0.901643 0.847898 1\n Nb Nb28 1 0.087124 0.655186 0.597718 1\n Nb Nb29 1 0.416972 0.429876 0.819150 1\n Nb Nb30 1 0.916680 0.178905 0.570005 1\n Nb Nb31 1 0.249911 0.958078 0.791627 1\n Nb Nb32 1 0.743191 0.706714 0.540794 1\n Nb Nb33 1 0.085074 0.486205 0.764196 1\n Nb Nb34 1 0.581569 0.237268 0.516287 1\n Nb Nb35 1 0.425437 0.274218 0.980949 1\n Nb Nb36 1 0.917073 0.013364 0.735744 1\n", "surface_energy": 2.2457655904525127, "surface_energy_EV_PER_ANG2": 0.1401696695932509, "tasks": { "OUC": 1322, "slab": 1357 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75715783\n_cell_length_b 7.62177271\n_cell_length_c 32.58135753\n_cell_angle_alpha 87.11934265\n_cell_angle_beta 87.57498315\n_cell_angle_gamma 79.57934028\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb18\n_cell_volume 672.150118569\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.666666 0.402777 0.263889 1\n Nb Nb2 1 0.666666 0.236110 0.430556 1\n Nb Nb3 1 0.666666 0.069444 0.597222 1\n Nb Nb4 1 0.333334 0.041667 0.291667 1\n Nb Nb5 1 0.333334 0.875001 0.458333 1\n Nb Nb6 1 0.333334 0.708334 0.625000 1\n Nb Nb7 1 0.000000 0.263889 0.736111 1\n Nb Nb8 1 0.000000 0.597222 0.402778 1\n Nb Nb9 1 0.000000 0.430556 0.569444 1\n Nb Nb10 1 0.000000 0.680556 0.319444 1\n Nb Nb11 1 0.000000 0.513889 0.486111 1\n Nb Nb12 1 0.000000 0.347222 0.652778 1\n Nb Nb13 1 0.666666 0.319444 0.347222 1\n Nb Nb14 1 0.666666 0.152777 0.513889 1\n Nb Nb15 1 0.666666 0.986110 0.680556 1\n Nb Nb16 1 0.333334 0.958334 0.375000 1\n Nb Nb17 1 0.333334 0.791667 0.541667 1\n Nb Nb18 1 0.333334 0.625001 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75715783\n_cell_length_b 7.62177271\n_cell_length_c 32.58135753\n_cell_angle_alpha 87.11934265\n_cell_angle_beta 87.57498315\n_cell_angle_gamma 79.57934028\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb18\n_cell_volume 672.150118569\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.665789 0.398796 0.269624 1\n Nb Nb2 1 0.666864 0.235790 0.430480 1\n Nb Nb3 1 0.667233 0.067853 0.597679 1\n Nb Nb4 1 0.331523 0.045134 0.291821 1\n Nb Nb5 1 0.333450 0.875724 0.457379 1\n Nb Nb6 1 0.332143 0.709714 0.626002 1\n Nb Nb7 1 0.000877 0.267870 0.730376 1\n Nb Nb8 1 0.999433 0.598813 0.402321 1\n Nb Nb9 1 0.999802 0.430876 0.569520 1\n Nb Nb10 1 0.001317 0.680741 0.316626 1\n Nb Nb11 1 0.999476 0.515510 0.485539 1\n Nb Nb12 1 0.999782 0.349340 0.651095 1\n Nb Nb13 1 0.666884 0.317326 0.348905 1\n Nb Nb14 1 0.667190 0.151156 0.514461 1\n Nb Nb15 1 0.665349 0.985925 0.683374 1\n Nb Nb16 1 0.334525 0.956954 0.373998 1\n Nb Nb17 1 0.333218 0.790944 0.542621 1\n Nb Nb18 1 0.335145 0.621534 0.708179 1\n", "surface_energy": 2.317665879106093, "surface_energy_EV_PER_ANG2": 0.14465733284140003, "tasks": { "OUC": 2422, "slab": 2576 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32120136\n_cell_length_b 5.50793270\n_cell_length_c 25.30817114\n_cell_angle_alpha 94.51672289\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.54727124\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb12\n_cell_volume 439.910756834\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.354167 0.708333 0.354167 1\n Nb Nb2 1 0.937500 0.875000 0.270833 1\n Nb Nb3 1 0.645833 0.291667 0.312500 1\n Nb Nb4 1 0.479167 0.958333 0.479167 1\n Nb Nb5 1 0.062500 0.125000 0.395833 1\n Nb Nb6 1 0.770833 0.541667 0.437500 1\n Nb Nb7 1 0.604167 0.208333 0.604167 1\n Nb Nb8 1 0.187500 0.375000 0.520833 1\n Nb Nb9 1 0.895833 0.791667 0.562500 1\n Nb Nb10 1 0.729167 0.458333 0.729167 1\n Nb Nb11 1 0.312500 0.625000 0.645833 1\n Nb Nb12 1 0.020833 0.041667 0.687500 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32120136\n_cell_length_b 5.50793270\n_cell_length_c 25.30817114\n_cell_angle_alpha 94.51672289\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.54727124\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb12\n_cell_volume 439.910756834\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.355373 0.710744 0.353012 1\n Nb Nb2 1 0.937684 0.875369 0.279391 1\n Nb Nb3 1 0.640747 0.281496 0.311561 1\n Nb Nb4 1 0.480610 0.961219 0.479528 1\n Nb Nb5 1 0.063106 0.126212 0.394610 1\n Nb Nb6 1 0.772845 0.545691 0.438044 1\n Nb Nb7 1 0.603561 0.207121 0.605390 1\n Nb Nb8 1 0.186057 0.372114 0.520472 1\n Nb Nb9 1 0.893821 0.787643 0.561956 1\n Nb Nb10 1 0.728983 0.457964 0.720609 1\n Nb Nb11 1 0.311294 0.622589 0.646988 1\n Nb Nb12 1 0.025919 0.051838 0.688439 1\n", "surface_energy": 2.280459762035193, "surface_energy_EV_PER_ANG2": 0.14233510956090842, "tasks": { "OUC": 2412, "slab": 2520 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99058368\n_cell_length_b 2.99058368\n_cell_length_c 29.37503090\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb6\n_cell_volume 227.520682549\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.333334 0.666668 0.375000 1\n Nb Nb2 1 0.666666 0.333332 0.291667 1\n Nb Nb3 1 0.666666 0.333332 0.458333 1\n Nb Nb4 1 0.333334 0.666668 0.625000 1\n Nb Nb5 1 0.000000 0.000000 0.541667 1\n Nb Nb6 1 0.000000 0.000000 0.708333 1\n", "is_reconstructed": true, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99058368\n_cell_length_b 2.99058368\n_cell_length_c 29.37503090\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb\n_chemical_formula_sum Nb6\n_cell_volume 227.520682549\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.333334 0.666668 0.374583 1\n Nb Nb2 1 0.666666 0.333332 0.290767 1\n Nb Nb3 1 0.666666 0.333332 0.458735 1\n Nb Nb4 1 0.333334 0.666668 0.625417 1\n Nb Nb5 1 0.000000 0.000000 0.541265 1\n Nb Nb6 1 0.000000 0.000000 0.709233 1\n", "surface_energy": 2.0599380156243745, "surface_energy_EV_PER_ANG2": 0.12857122411180294, "tasks": { "OUC": 1632, "slab": 2032 } } ], "weighted_surface_energy": 0.538339420684726, "weighted_surface_energy_EV_PER_ANG2": 0.03360050534534883 }, { "e_above_hull": 0.08327765999999981, "material_id": "mp-20", "polymorph": 1, "pretty_formula": "Be", "shape_factor": 4.962733185552419, "spacegroup": { "number": 229, "symbol": "Im-3m" }, "surface_anisotropy": 0.025894748773195274, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.50176900\n_cell_length_b 9.01960106\n_cell_length_c 21.23508132\n_cell_angle_alpha 78.68552906\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be30\n_cell_volume 469.856146887\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.000000 0.400000 0.375000 1\n Be Be2 1 0.000000 0.400000 0.541667 1\n Be Be3 1 0.000000 0.400000 0.708333 1\n Be Be4 1 0.000000 0.200000 0.308333 1\n Be Be5 1 0.000000 0.200000 0.475000 1\n Be Be6 1 0.000000 0.200000 0.641667 1\n Be Be7 1 0.000000 0.000000 0.741667 1\n Be Be8 1 0.000000 0.000000 0.408333 1\n Be Be9 1 0.000000 0.000000 0.575000 1\n Be Be10 1 0.000000 0.800000 0.341667 1\n Be Be11 1 0.000000 0.800000 0.508333 1\n Be Be12 1 0.000000 0.800000 0.675000 1\n Be Be13 1 0.000000 0.600000 0.275000 1\n Be Be14 1 0.000000 0.600000 0.441667 1\n Be Be15 1 0.000000 0.600000 0.608333 1\n Be Be16 1 0.500000 0.400000 0.291667 1\n Be Be17 1 0.500000 0.400000 0.458333 1\n Be Be18 1 0.500000 0.400000 0.625000 1\n Be Be19 1 0.500000 0.200000 0.391667 1\n Be Be20 1 0.500000 0.200000 0.558333 1\n Be Be21 1 0.500000 0.200000 0.725000 1\n Be Be22 1 0.500000 0.000000 0.325000 1\n Be Be23 1 0.500000 0.000000 0.491667 1\n Be Be24 1 0.500000 0.000000 0.658333 1\n Be Be25 1 0.500000 0.800000 0.258333 1\n Be Be26 1 0.500000 0.800000 0.425000 1\n Be Be27 1 0.500000 0.800000 0.591667 1\n Be Be28 1 0.500000 0.600000 0.358333 1\n Be Be29 1 0.500000 0.600000 0.525000 1\n Be Be30 1 0.500000 0.600000 0.691667 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.50176900\n_cell_length_b 9.01960106\n_cell_length_c 21.23508132\n_cell_angle_alpha 78.68552906\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be30\n_cell_volume 469.856146887\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.000000 0.396196 0.373978 1\n Be Be2 1 0.000000 0.399240 0.542404 1\n Be Be3 1 0.000000 0.397828 0.710718 1\n Be Be4 1 0.000000 0.203063 0.304757 1\n Be Be5 1 0.000000 0.200173 0.473206 1\n Be Be6 1 0.000000 0.205224 0.642842 1\n Be Be7 1 0.000000 0.004723 0.738179 1\n Be Be8 1 0.000000 0.003137 0.406488 1\n Be Be9 1 0.000000 0.995221 0.574999 1\n Be Be10 1 0.000000 0.797209 0.341595 1\n Be Be11 1 0.000000 0.799996 0.509679 1\n Be Be12 1 0.000000 0.801167 0.679165 1\n Be Be13 1 0.000000 0.603746 0.270075 1\n Be Be14 1 0.000000 0.603349 0.441326 1\n Be Be15 1 0.000000 0.598771 0.610684 1\n Be Be16 1 0.500000 0.402172 0.289282 1\n Be Be17 1 0.500000 0.400760 0.457596 1\n Be Be18 1 0.500000 0.403804 0.626022 1\n Be Be19 1 0.500000 0.201229 0.389316 1\n Be Be20 1 0.500000 0.196651 0.558674 1\n Be Be21 1 0.500000 0.196254 0.729925 1\n Be Be22 1 0.500000 0.998833 0.320835 1\n Be Be23 1 0.500000 0.000004 0.490321 1\n Be Be24 1 0.500000 0.002791 0.658405 1\n Be Be25 1 0.500000 0.795277 0.261821 1\n Be Be26 1 0.500000 0.804779 0.425001 1\n Be Be27 1 0.500000 0.796863 0.593512 1\n Be Be28 1 0.500000 0.594776 0.357158 1\n Be Be29 1 0.500000 0.599827 0.526794 1\n Be Be30 1 0.500000 0.596937 0.695243 1\n", "surface_energy": 1.291696155898643, "surface_energy_EV_PER_ANG2": 0.0806213365085458, "tasks": { "OUC": 2291, "slab": 2571 } }, { "area_fraction": 0.11422392390603577, "initial_structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.16695905\n_cell_length_b 2.16695905\n_cell_length_c 21.23635694\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.50615114\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be6\n_cell_volume 93.9964525601\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.500000 0.500000 0.916667 1\n Be Be2 1 0.000000 0.000000 0.000000 1\n Be Be3 1 0.500000 0.500000 0.750000 1\n Be Be4 1 0.000000 0.000000 0.833333 1\n Be Be5 1 0.500000 0.500000 0.583333 1\n Be Be6 1 0.000000 0.000000 0.666667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.16695905\n_cell_length_b 2.16695905\n_cell_length_c 21.23635694\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.50615114\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be6\n_cell_volume 93.9964525601\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.500000 0.500000 0.917896 1\n Be Be2 1 0.000000 0.000000 0.002351 1\n Be Be3 1 0.500000 0.500000 0.749606 1\n Be Be4 1 0.000000 0.000000 0.833727 1\n Be Be5 1 0.500000 0.500000 0.580982 1\n Be Be6 1 0.000000 0.000000 0.665438 1\n", "surface_energy": 1.0162493063156108, "surface_energy_EV_PER_ANG2": 0.06342929560245289, "tasks": { "OUC": 987, "slab": 1150 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.50203600\n_cell_length_b 4.14918173\n_cell_length_c 28.52761574\n_cell_angle_alpha 93.03149257\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.54829397\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be18\n_cell_volume 281.939756847\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.375000 0.750001 0.291667 1\n Be Be2 1 0.291667 0.583334 0.375000 1\n Be Be3 1 0.208334 0.416667 0.458333 1\n Be Be4 1 0.069444 0.138888 0.263889 1\n Be Be5 1 0.986111 0.972222 0.347222 1\n Be Be6 1 0.902777 0.805555 0.430556 1\n Be Be7 1 0.513889 0.027778 0.486111 1\n Be Be8 1 0.680556 0.361111 0.319444 1\n Be Be9 1 0.597222 0.194444 0.402778 1\n Be Be10 1 0.125000 0.250001 0.541667 1\n Be Be11 1 0.041667 0.083334 0.625000 1\n Be Be12 1 0.958334 0.916667 0.708333 1\n Be Be13 1 0.819444 0.638888 0.513889 1\n Be Be14 1 0.736111 0.472222 0.597222 1\n Be Be15 1 0.652777 0.305555 0.680556 1\n Be Be16 1 0.263889 0.527778 0.736111 1\n Be Be17 1 0.430556 0.861111 0.569444 1\n Be Be18 1 0.347222 0.694444 0.652778 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.50203600\n_cell_length_b 4.14918173\n_cell_length_c 28.52761574\n_cell_angle_alpha 93.03149257\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.54829397\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be18\n_cell_volume 281.939756847\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.352818 0.705637 0.277987 1\n Be Be2 1 0.296870 0.593741 0.375501 1\n Be Be3 1 0.198598 0.397195 0.453097 1\n Be Be4 1 0.062265 0.124529 0.263819 1\n Be Be5 1 0.970313 0.940627 0.338074 1\n Be Be6 1 0.909179 0.818359 0.433072 1\n Be Be7 1 0.521190 0.042379 0.489875 1\n Be Be8 1 0.683565 0.367128 0.317536 1\n Be Be9 1 0.585266 0.170532 0.395791 1\n Be Be10 1 0.134736 0.269473 0.546903 1\n Be Be11 1 0.036464 0.072927 0.624499 1\n Be Be12 1 0.980516 0.961031 0.722013 1\n Be Be13 1 0.812143 0.624287 0.510125 1\n Be Be14 1 0.748067 0.496134 0.604209 1\n Be Be15 1 0.649768 0.299538 0.682464 1\n Be Be16 1 0.271068 0.542137 0.736181 1\n Be Be17 1 0.424154 0.848307 0.566928 1\n Be Be18 1 0.363020 0.726039 0.661926 1\n", "surface_energy": 1.4659723428675018, "surface_energy_EV_PER_ANG2": 0.0914988010352306, "tasks": { "OUC": 2289, "slab": 2537 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.50097200\n_cell_length_b 5.59519886\n_cell_length_c 22.38079544\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be20\n_cell_volume 313.184221601\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.000000 0.600000 0.200000 1\n Be Be2 1 0.000000 0.200000 0.150000 1\n Be Be3 1 0.000000 0.800000 0.100000 1\n Be Be4 1 0.000000 0.400000 0.050000 1\n Be Be5 1 0.000000 0.000000 0.000000 1\n Be Be6 1 0.500000 0.500000 0.125000 1\n Be Be7 1 0.500000 0.100000 0.075000 1\n Be Be8 1 0.500000 0.700000 0.025000 1\n Be Be9 1 0.500000 0.300000 0.225000 1\n Be Be10 1 0.500000 0.900000 0.175000 1\n Be Be11 1 0.000000 0.600000 0.450000 1\n Be Be12 1 0.000000 0.200000 0.400000 1\n Be Be13 1 0.000000 0.800000 0.350000 1\n Be Be14 1 0.000000 0.400000 0.300000 1\n Be Be15 1 0.000000 0.000000 0.250000 1\n Be Be16 1 0.500000 0.500000 0.375000 1\n Be Be17 1 0.500000 0.100000 0.325000 1\n Be Be18 1 0.500000 0.700000 0.275000 1\n Be Be19 1 0.500000 0.300000 0.475000 1\n Be Be20 1 0.500000 0.900000 0.425000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.50097200\n_cell_length_b 5.59519886\n_cell_length_c 22.38079544\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be20\n_cell_volume 313.184221601\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.000000 0.600981 0.199688 1\n Be Be2 1 0.000000 0.207714 0.153185 1\n Be Be3 1 0.000000 0.799174 0.090477 1\n Be Be4 1 0.000000 0.420271 0.042752 1\n Be Be5 1 0.000000 0.032241 0.000822 1\n Be Be6 1 0.500000 0.506226 0.123314 1\n Be Be7 1 0.500000 0.118587 0.075175 1\n Be Be8 1 0.500000 0.724153 0.008512 1\n Be Be9 1 0.500000 0.306237 0.230279 1\n Be Be10 1 0.500000 0.894822 0.168421 1\n Be Be11 1 0.000000 0.575847 0.466488 1\n Be Be12 1 0.000000 0.181413 0.399825 1\n Be Be13 1 0.000000 0.793774 0.351686 1\n Be Be14 1 0.000000 0.405178 0.306579 1\n Be Be15 1 0.000000 0.993763 0.244721 1\n Be Be16 1 0.500000 0.500826 0.384523 1\n Be Be17 1 0.500000 0.092286 0.321815 1\n Be Be18 1 0.500000 0.699019 0.275312 1\n Be Be19 1 0.500000 0.267759 0.474178 1\n Be Be20 1 0.500000 0.879729 0.432248 1\n", "surface_energy": 1.428166322282515, "surface_energy_EV_PER_ANG2": 0.08913913472073984, "tasks": { "OUC": 989, "slab": 1157 } }, { "area_fraction": 0.09562629445464595, "initial_structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53918258\n_cell_length_b 4.14925954\n_cell_length_c 25.60451664\n_cell_angle_alpha 90.85464995\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be24\n_cell_volume 375.96016646\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.500000 0.510417 0.739583 1\n Be Be2 1 0.500000 0.052083 0.697917 1\n Be Be3 1 0.000000 0.781250 0.718750 1\n Be Be4 1 0.000000 0.322917 0.677083 1\n Be Be5 1 0.000000 0.864583 0.635417 1\n Be Be6 1 0.000000 0.406250 0.593750 1\n Be Be7 1 0.500000 0.593750 0.656250 1\n Be Be8 1 0.500000 0.135417 0.614583 1\n Be Be9 1 0.500000 0.677083 0.572917 1\n Be Be10 1 0.500000 0.218750 0.531250 1\n Be Be11 1 0.000000 0.947917 0.552083 1\n Be Be12 1 0.000000 0.489583 0.510417 1\n Be Be13 1 0.000000 0.031250 0.468750 1\n Be Be14 1 0.000000 0.572917 0.427083 1\n Be Be15 1 0.500000 0.760417 0.489583 1\n Be Be16 1 0.500000 0.302083 0.447917 1\n Be Be17 1 0.500000 0.843750 0.406250 1\n Be Be18 1 0.500000 0.385417 0.364583 1\n Be Be19 1 0.000000 0.114583 0.385417 1\n Be Be20 1 0.000000 0.656250 0.343750 1\n Be Be21 1 0.000000 0.197917 0.302083 1\n Be Be22 1 0.000000 0.739583 0.260417 1\n Be Be23 1 0.500000 0.927083 0.322917 1\n Be Be24 1 0.500000 0.468750 0.281250 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53918258\n_cell_length_b 4.14925954\n_cell_length_c 25.60451664\n_cell_angle_alpha 90.85464995\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be24\n_cell_volume 375.96016646\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.500000 0.740403 0.738155 1\n Be Be2 1 0.500000 0.230490 0.701103 1\n Be Be3 1 0.000000 0.041279 0.738274 1\n Be Be4 1 0.000000 0.543185 0.701413 1\n Be Be5 1 0.000000 0.048909 0.654703 1\n Be Be6 1 0.000000 0.539712 0.609535 1\n Be Be7 1 0.500000 0.716381 0.654478 1\n Be Be8 1 0.500000 0.217453 0.609933 1\n Be Be9 1 0.500000 0.714810 0.566644 1\n Be Be10 1 0.500000 0.210328 0.522679 1\n Be Be11 1 0.000000 0.036610 0.566488 1\n Be Be12 1 0.000000 0.538731 0.522245 1\n Be Be13 1 0.000000 0.039672 0.477321 1\n Be Be14 1 0.000000 0.535190 0.433356 1\n Be Be15 1 0.500000 0.711269 0.477755 1\n Be Be16 1 0.500000 0.213390 0.433512 1\n Be Be17 1 0.500000 0.710288 0.390465 1\n Be Be18 1 0.500000 0.201091 0.345297 1\n Be Be19 1 0.000000 0.032547 0.390067 1\n Be Be20 1 0.000000 0.533619 0.345522 1\n Be Be21 1 0.000000 0.019510 0.298897 1\n Be Be22 1 0.000000 0.509597 0.261845 1\n Be Be23 1 0.500000 0.706815 0.298587 1\n Be Be24 1 0.500000 0.208721 0.261726 1\n", "surface_energy": 1.027295247125247, "surface_energy_EV_PER_ANG2": 0.06411872903228887, "tasks": { "OUC": 2322, "slab": 2597 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53711008\n_cell_length_b 5.59592626\n_cell_length_c 30.01933616\n_cell_angle_alpha 89.99406776\n_cell_angle_beta 89.98830597\n_cell_angle_gamma 71.58619872\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be36\n_cell_volume 563.762633442\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.777744 0.444460 0.027783 1\n Be Be2 1 0.555560 0.888876 0.055563 1\n Be Be3 1 0.000000 0.000000 0.000000 1\n Be Be4 1 0.333333 0.333333 0.083339 1\n Be Be5 1 0.111106 0.777796 0.111113 1\n Be Be6 1 0.888894 0.222204 0.138887 1\n Be Be7 1 0.666667 0.666667 0.166661 1\n Be Be8 1 0.444440 0.111124 0.194437 1\n Be Be9 1 0.222256 0.555540 0.222217 1\n Be Be10 1 0.722256 0.555540 0.097217 1\n Be Be11 1 0.500000 0.000000 0.125000 1\n Be Be12 1 0.944440 0.111124 0.069437 1\n Be Be13 1 0.277744 0.444460 0.152783 1\n Be Be14 1 0.055560 0.888876 0.180563 1\n Be Be15 1 0.833333 0.333333 0.208339 1\n Be Be16 1 0.611106 0.777796 0.236113 1\n Be Be17 1 0.388894 0.222204 0.013887 1\n Be Be18 1 0.166667 0.666667 0.041661 1\n Be Be19 1 0.777744 0.444460 0.277783 1\n Be Be20 1 0.555560 0.888876 0.305563 1\n Be Be21 1 0.000000 0.000000 0.250000 1\n Be Be22 1 0.333333 0.333333 0.333339 1\n Be Be23 1 0.111106 0.777796 0.361113 1\n Be Be24 1 0.888894 0.222204 0.388887 1\n Be Be25 1 0.666667 0.666667 0.416661 1\n Be Be26 1 0.444440 0.111124 0.444437 1\n Be Be27 1 0.222256 0.555540 0.472217 1\n Be Be28 1 0.722256 0.555540 0.347217 1\n Be Be29 1 0.500000 0.000000 0.375000 1\n Be Be30 1 0.944440 0.111124 0.319437 1\n Be Be31 1 0.277744 0.444460 0.402783 1\n Be Be32 1 0.055560 0.888876 0.430563 1\n Be Be33 1 0.833333 0.333333 0.458339 1\n Be Be34 1 0.611106 0.777796 0.486113 1\n Be Be35 1 0.388894 0.222204 0.263887 1\n Be Be36 1 0.166667 0.666667 0.291661 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53711008\n_cell_length_b 5.59592626\n_cell_length_c 30.01933616\n_cell_angle_alpha 89.99406776\n_cell_angle_beta 89.98830597\n_cell_angle_gamma 71.58619872\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be36\n_cell_volume 563.762633442\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.774329 0.449916 0.027276 1\n Be Be2 1 0.555791 0.886556 0.031894 1\n Be Be3 1 0.973579 0.051302 0.000311 1\n Be Be4 1 0.322805 0.351779 0.081976 1\n Be Be5 1 0.108308 0.780870 0.115123 1\n Be Be6 1 0.887932 0.222032 0.135831 1\n Be Be7 1 0.658837 0.681230 0.163229 1\n Be Be8 1 0.442721 0.113877 0.192604 1\n Be Be9 1 0.223391 0.553283 0.222813 1\n Be Be10 1 0.699475 0.598936 0.092152 1\n Be Be11 1 0.495731 0.005991 0.118593 1\n Be Be12 1 0.954272 0.089313 0.068053 1\n Be Be13 1 0.276357 0.445289 0.153184 1\n Be Be14 1 0.054438 0.890842 0.183282 1\n Be Be15 1 0.833128 0.333719 0.207086 1\n Be Be16 1 0.609707 0.780921 0.234121 1\n Be Be17 1 0.367938 0.262754 0.010955 1\n Be Be18 1 0.162304 0.673885 0.040967 1\n Be Be19 1 0.778519 0.444338 0.279043 1\n Be Be20 1 0.557035 0.887574 0.302728 1\n Be Be21 1 0.002116 0.997437 0.251937 1\n Be Be22 1 0.334745 0.332738 0.332784 1\n Be Be23 1 0.114990 0.771590 0.367523 1\n Be Be24 1 0.911974 0.177603 0.394075 1\n Be Be25 1 0.656282 0.689015 0.418058 1\n Be Be26 1 0.448557 0.103557 0.445110 1\n Be Be27 1 0.243014 0.514437 0.475299 1\n Be Be28 1 0.723141 0.555582 0.350309 1\n Be Be29 1 0.502380 0.996915 0.370880 1\n Be Be30 1 0.952677 0.096507 0.322928 1\n Be Be31 1 0.288261 0.425775 0.404123 1\n Be Be32 1 0.054883 0.891255 0.454655 1\n Be Be33 1 0.836055 0.327894 0.458760 1\n Be Be34 1 0.637422 0.725645 0.485839 1\n Be Be35 1 0.388322 0.225238 0.263111 1\n Be Be36 1 0.168587 0.664403 0.293387 1\n", "surface_energy": 1.369236000016627, "surface_energy_EV_PER_ANG2": 0.08546099313902253, "tasks": { "OUC": 986, "slab": 1181 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53874417\n_cell_length_b 4.33224705\n_cell_length_c 24.51804592\n_cell_angle_alpha 90.00143048\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be24\n_cell_volume 375.8791496\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.000000 0.000000 0.000000 1\n Be Be2 1 0.500000 0.333335 0.041663 1\n Be Be3 1 0.000000 0.666665 0.083337 1\n Be Be4 1 0.500000 0.000000 0.125000 1\n Be Be5 1 0.000000 0.333335 0.166663 1\n Be Be6 1 0.500000 0.666665 0.208337 1\n Be Be7 1 0.000000 0.166665 0.083337 1\n Be Be8 1 0.500000 0.500000 0.125000 1\n Be Be9 1 0.000000 0.833335 0.166663 1\n Be Be10 1 0.500000 0.166665 0.208337 1\n Be Be11 1 0.000000 0.500000 0.250000 1\n Be Be12 1 0.500000 0.833335 0.041663 1\n Be Be13 1 0.000000 0.000000 0.250000 1\n Be Be14 1 0.500000 0.333335 0.291663 1\n Be Be15 1 0.000000 0.666665 0.333337 1\n Be Be16 1 0.500000 0.000000 0.375000 1\n Be Be17 1 0.000000 0.333335 0.416663 1\n Be Be18 1 0.500000 0.666665 0.458337 1\n Be Be19 1 0.000000 0.166665 0.333337 1\n Be Be20 1 0.500000 0.500000 0.375000 1\n Be Be21 1 0.000000 0.833335 0.416663 1\n Be Be22 1 0.500000 0.166665 0.458337 1\n Be Be23 1 0.000000 0.500000 0.500000 1\n Be Be24 1 0.500000 0.833335 0.291663 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53874417\n_cell_length_b 4.33224705\n_cell_length_c 24.51804592\n_cell_angle_alpha 90.00143048\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be24\n_cell_volume 375.8791496\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.000000 0.026811 0.008385 1\n Be Be2 1 0.500000 0.279393 0.042457 1\n Be Be3 1 0.000000 0.547186 0.053827 1\n Be Be4 1 0.500001 0.012544 0.131875 1\n Be Be5 1 0.000003 0.299451 0.164786 1\n Be Be6 1 0.500000 0.662855 0.206878 1\n Be Be7 1 0.000001 0.068164 0.087051 1\n Be Be8 1 0.500000 0.516753 0.120225 1\n Be Be9 1 0.000000 0.803385 0.164490 1\n Be Be10 1 0.500003 0.164374 0.211775 1\n Be Be11 1 0.999999 0.498235 0.248124 1\n Be Be12 1 0.500000 0.807693 0.044922 1\n Be Be13 1 0.000002 0.001756 0.251886 1\n Be Be14 1 0.499999 0.335522 0.288227 1\n Be Be15 1 0.000001 0.696651 0.335517 1\n Be Be16 1 0.499999 0.983235 0.379768 1\n Be Be17 1 0.999999 0.431924 0.412952 1\n Be Be18 1 0.499998 0.692340 0.455079 1\n Be Be19 1 0.999999 0.200573 0.335221 1\n Be Be20 1 0.499999 0.487446 0.368124 1\n Be Be21 1 -0.000001 0.952848 0.446163 1\n Be Be22 1 0.499998 0.220625 0.457537 1\n Be Be23 1 0.999999 0.473191 0.491616 1\n Be Be24 1 0.500001 0.837045 0.293115 1\n", "surface_energy": 1.6118900092571014, "surface_energy_EV_PER_ANG2": 0.10060626584482683, "tasks": { "OUC": 988, "slab": 1174 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53946125\n_cell_length_b 7.90842356\n_cell_length_c 21.23677031\n_cell_angle_alpha 102.91914972\n_cell_angle_beta 90.01625507\n_cell_angle_gamma 77.08084765\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be36\n_cell_volume 563.962587634\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.833333 0.333333 0.270833 1\n Be Be2 1 0.666667 0.666667 0.298611 1\n Be Be3 1 0.000000 0.000000 0.409722 1\n Be Be4 1 0.500000 0.000000 0.326389 1\n Be Be5 1 0.333333 0.333333 0.354167 1\n Be Be6 1 0.166667 0.666667 0.381944 1\n Be Be7 1 0.750000 0.500000 0.368056 1\n Be Be8 1 0.583333 0.833333 0.395833 1\n Be Be9 1 0.916667 0.166667 0.340278 1\n Be Be10 1 0.416667 0.166667 0.256944 1\n Be Be11 1 0.250000 0.500000 0.284722 1\n Be Be12 1 0.083333 0.833333 0.312500 1\n Be Be13 1 0.833333 0.333333 0.437500 1\n Be Be14 1 0.666667 0.666667 0.465278 1\n Be Be15 1 0.000000 0.000000 0.576389 1\n Be Be16 1 0.500000 0.000000 0.493056 1\n Be Be17 1 0.333333 0.333333 0.520833 1\n Be Be18 1 0.166667 0.666667 0.548611 1\n Be Be19 1 0.750000 0.500000 0.534722 1\n Be Be20 1 0.583333 0.833333 0.562500 1\n Be Be21 1 0.916667 0.166667 0.506944 1\n Be Be22 1 0.416667 0.166667 0.423611 1\n Be Be23 1 0.250000 0.500000 0.451389 1\n Be Be24 1 0.083333 0.833333 0.479167 1\n Be Be25 1 0.833333 0.333333 0.604167 1\n Be Be26 1 0.666667 0.666667 0.631944 1\n Be Be27 1 0.000000 0.000000 0.743056 1\n Be Be28 1 0.500000 0.000000 0.659722 1\n Be Be29 1 0.333333 0.333333 0.687500 1\n Be Be30 1 0.166667 0.666667 0.715278 1\n Be Be31 1 0.750000 0.500000 0.701389 1\n Be Be32 1 0.583333 0.833333 0.729167 1\n Be Be33 1 0.916667 0.166667 0.673611 1\n Be Be34 1 0.416667 0.166667 0.590278 1\n Be Be35 1 0.250000 0.500000 0.618056 1\n Be Be36 1 0.083333 0.833333 0.645833 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53946125\n_cell_length_b 7.90842356\n_cell_length_c 21.23677031\n_cell_angle_alpha 102.91914972\n_cell_angle_beta 90.01625507\n_cell_angle_gamma 77.08084765\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be36\n_cell_volume 563.962587634\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.820273 0.359510 0.263952 1\n Be Be2 1 0.665476 0.669292 0.300153 1\n Be Be3 1 0.993129 0.013672 0.392986 1\n Be Be4 1 0.502861 0.994462 0.324131 1\n Be Be5 1 0.343052 0.313344 0.355081 1\n Be Be6 1 0.162758 0.673790 0.381081 1\n Be Be7 1 0.750474 0.498583 0.365510 1\n Be Be8 1 0.576404 0.847031 0.399720 1\n Be Be9 1 0.932232 0.135799 0.305722 1\n Be Be10 1 0.397897 0.204117 0.257044 1\n Be Be11 1 0.245807 0.508236 0.285984 1\n Be Be12 1 0.087747 0.825091 0.302872 1\n Be Be13 1 0.839173 0.321778 0.428409 1\n Be Be14 1 0.664612 0.671104 0.465889 1\n Be Be15 1 0.997007 0.005830 0.569170 1\n Be Be16 1 0.496398 0.007318 0.504402 1\n Be Be17 1 0.339784 0.320469 0.526984 1\n Be Be18 1 0.162542 0.674702 0.549587 1\n Be Be19 1 0.752054 0.495563 0.534111 1\n Be Be20 1 0.577493 0.844891 0.571589 1\n Be Be21 1 0.920261 0.159352 0.495598 1\n Be Be22 1 0.419659 0.160837 0.430829 1\n Be Be23 1 0.254124 0.491963 0.450412 1\n Be Be24 1 0.076882 0.846198 0.473016 1\n Be Be25 1 0.840263 0.319636 0.600280 1\n Be Be26 1 0.666195 0.668081 0.634490 1\n Be Be27 1 0.018765 0.962551 0.742956 1\n Be Be28 1 0.484437 0.030866 0.694277 1\n Be Be29 1 0.328918 0.341575 0.697129 1\n Be Be30 1 0.170852 0.658431 0.714017 1\n Be Be31 1 0.751193 0.497375 0.699848 1\n Be Be32 1 0.596401 0.807157 0.736049 1\n Be Be33 1 0.913806 0.172204 0.675868 1\n Be Be34 1 0.423540 0.152996 0.607014 1\n Be Be35 1 0.253914 0.492879 0.618920 1\n Be Be36 1 0.073617 0.853320 0.644919 1\n", "surface_energy": 1.2070796739499297, "surface_energy_EV_PER_ANG2": 0.07533999086529701, "tasks": { "OUC": 2632, "slab": 2645 } }, { "area_fraction": 0.05818149211568356, "initial_structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.16632332\n_cell_length_b 5.45345013\n_cell_length_c 24.10374089\n_cell_angle_alpha 87.95046623\n_cell_angle_beta 88.26555412\n_cell_angle_gamma 82.38356901\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be18\n_cell_volume 281.97354186\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.888889 0.486111 0.513889 1\n Be Be2 1 0.555556 0.319444 0.680556 1\n Be Be3 1 0.222222 0.402778 0.597222 1\n Be Be4 1 0.111134 0.597220 0.736108 1\n Be Be5 1 0.777801 0.680553 0.652775 1\n Be Be6 1 0.444467 0.763886 0.569441 1\n Be Be7 1 0.333310 0.958336 0.708336 1\n Be Be8 1 0.999977 0.041669 0.625003 1\n Be Be9 1 0.666644 0.125003 0.541670 1\n Be Be10 1 0.888889 0.736111 0.263889 1\n Be Be11 1 0.555556 0.569444 0.430556 1\n Be Be12 1 0.222222 0.652778 0.347222 1\n Be Be13 1 0.111134 0.847220 0.486108 1\n Be Be14 1 0.777801 0.930553 0.402775 1\n Be Be15 1 0.444467 0.013886 0.319441 1\n Be Be16 1 0.333310 0.208336 0.458336 1\n Be Be17 1 0.999977 0.291669 0.375003 1\n Be Be18 1 0.666644 0.375003 0.291670 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.16632332\n_cell_length_b 5.45345013\n_cell_length_c 24.10374089\n_cell_angle_alpha 87.95046623\n_cell_angle_beta 88.26555412\n_cell_angle_gamma 82.38356901\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be18\n_cell_volume 281.97354186\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.070513 0.484725 0.521581 1\n Be Be2 1 0.048854 0.376911 0.684618 1\n Be Be3 1 0.558234 0.426694 0.602227 1\n Be Be4 1 0.377537 0.692662 0.718211 1\n Be Be5 1 0.898926 0.729076 0.638441 1\n Be Be6 1 0.414967 0.788322 0.558518 1\n Be Be7 1 0.721722 0.030053 0.705488 1\n Be Be8 1 0.235135 0.077813 0.623530 1\n Be Be9 1 0.746775 0.135078 0.540963 1\n Be Be10 1 0.622489 0.640685 0.281787 1\n Be Be11 1 0.584997 0.545003 0.441482 1\n Be Be12 1 0.101066 0.604255 0.361558 1\n Be Be13 1 0.929453 0.848587 0.478419 1\n Be Be14 1 0.441789 0.906639 0.397772 1\n Be Be15 1 0.951171 0.956434 0.315382 1\n Be Be16 1 0.253203 0.198242 0.459039 1\n Be Be17 1 0.764862 0.255524 0.376470 1\n Be Be18 1 0.278306 0.303296 0.294511 1\n", "surface_energy": 1.021984107095682, "surface_energy_EV_PER_ANG2": 0.06378723373007543, "tasks": { "OUC": 2637, "slab": 2649 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.50158400\n_cell_length_b 2.50158400\n_cell_length_c 20.01267000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be8\n_cell_volume 125.237738059\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.000000 0.000000 0.000000 1\n Be Be2 1 0.500000 0.500000 0.062500 1\n Be Be3 1 0.000000 0.000000 0.125000 1\n Be Be4 1 0.500000 0.500000 0.187500 1\n Be Be5 1 0.000000 0.000000 0.250000 1\n Be Be6 1 0.500000 0.500000 0.312500 1\n Be Be7 1 0.000000 0.000000 0.375000 1\n Be Be8 1 0.500000 0.500000 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.50158400\n_cell_length_b 2.50158400\n_cell_length_c 20.01267000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be8\n_cell_volume 125.237738059\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.000000 0.000000 0.003167 1\n Be Be2 1 0.500000 0.500000 0.062670 1\n Be Be3 1 0.000000 0.000000 0.125138 1\n Be Be4 1 0.500000 0.500000 0.187542 1\n Be Be5 1 0.000000 0.000000 0.249958 1\n Be Be6 1 0.500000 0.500000 0.312362 1\n Be Be7 1 0.000000 0.000000 0.374830 1\n Be Be8 1 0.500000 0.500000 0.434333 1\n", "surface_energy": 1.7366793691088127, "surface_energy_EV_PER_ANG2": 0.10839500542367271, "tasks": { "OUC": 990, "slab": 1489 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53808656\n_cell_length_b 7.50611704\n_cell_length_c 21.95541037\n_cell_angle_alpha 85.65470893\n_cell_angle_beta 85.37842076\n_cell_angle_gamma 76.36828303\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be36\n_cell_volume 563.837926038\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.326389 0.020833 0.326389 1\n Be Be2 1 0.631944 0.437500 0.298611 1\n Be Be3 1 0.937500 0.854167 0.270833 1\n Be Be4 1 0.090278 0.562500 0.256944 1\n Be Be5 1 0.479167 0.729167 0.312500 1\n Be Be6 1 0.784722 0.145833 0.284722 1\n Be Be7 1 0.409722 0.770833 0.409722 1\n Be Be8 1 0.715278 0.187500 0.381944 1\n Be Be9 1 0.020833 0.604167 0.354167 1\n Be Be10 1 0.173611 0.312500 0.340278 1\n Be Be11 1 0.562500 0.479167 0.395833 1\n Be Be12 1 0.868056 0.895833 0.368056 1\n Be Be13 1 0.493056 0.520833 0.493056 1\n Be Be14 1 0.798611 0.937500 0.465278 1\n Be Be15 1 0.104167 0.354167 0.437500 1\n Be Be16 1 0.256944 0.062500 0.423611 1\n Be Be17 1 0.645833 0.229167 0.479167 1\n Be Be18 1 0.951389 0.645833 0.451389 1\n Be Be19 1 0.576389 0.270833 0.576389 1\n Be Be20 1 0.881944 0.687500 0.548611 1\n Be Be21 1 0.187500 0.104167 0.520833 1\n Be Be22 1 0.340278 0.812500 0.506944 1\n Be Be23 1 0.729167 0.979167 0.562500 1\n Be Be24 1 0.034722 0.395833 0.534722 1\n Be Be25 1 0.659722 0.020833 0.659722 1\n Be Be26 1 0.965278 0.437500 0.631944 1\n Be Be27 1 0.270833 0.854167 0.604167 1\n Be Be28 1 0.423611 0.562500 0.590278 1\n Be Be29 1 0.812500 0.729167 0.645833 1\n Be Be30 1 0.118056 0.145833 0.618056 1\n Be Be31 1 0.743056 0.770833 0.743056 1\n Be Be32 1 0.048611 0.187500 0.715278 1\n Be Be33 1 0.354167 0.604167 0.687500 1\n Be Be34 1 0.506944 0.312500 0.673611 1\n Be Be35 1 0.895833 0.479167 0.729167 1\n Be Be36 1 0.201389 0.895833 0.701389 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53808656\n_cell_length_b 7.50611704\n_cell_length_c 21.95541037\n_cell_angle_alpha 85.65470893\n_cell_angle_beta 85.37842076\n_cell_angle_gamma 76.36828303\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be36\n_cell_volume 563.837926038\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.374762 0.944565 0.305910 1\n Be Be2 1 0.636908 0.408641 0.317541 1\n Be Be3 1 0.959545 0.792053 0.288857 1\n Be Be4 1 0.115329 0.500980 0.268362 1\n Be Be5 1 0.536371 0.663641 0.263618 1\n Be Be6 1 0.797009 0.102513 0.303468 1\n Be Be7 1 0.464667 0.707336 0.363329 1\n Be Be8 1 0.704499 0.195798 0.395204 1\n Be Be9 1 0.051883 0.533236 0.362998 1\n Be Be10 1 0.212820 0.241614 0.332746 1\n Be Be11 1 0.546294 0.479707 0.427705 1\n Be Be12 1 0.874855 0.870703 0.379588 1\n Be Be13 1 0.459124 0.550104 0.531650 1\n Be Be14 1 0.788239 0.954155 0.469367 1\n Be Be15 1 0.126567 0.310951 0.435916 1\n Be Be16 1 0.287997 0.019118 0.404888 1\n Be Be17 1 0.626801 0.252221 0.494176 1\n Be Be18 1 0.961532 0.623034 0.453901 1\n Be Be19 1 0.545336 0.314215 0.595112 1\n Be Be20 1 0.871801 0.710299 0.546099 1\n Be Be21 1 0.206532 0.081113 0.505824 1\n Be Be22 1 0.374210 0.783229 0.468350 1\n Be Be23 1 0.706767 0.022383 0.564084 1\n Be Be24 1 0.045094 0.379178 0.530633 1\n Be Be25 1 0.620513 0.091719 0.667254 1\n Be Be26 1 0.958479 0.462630 0.620412 1\n Be Be27 1 0.287039 0.853627 0.572295 1\n Be Be28 1 0.368666 0.625997 0.636671 1\n Be Be29 1 0.781450 0.800098 0.637002 1\n Be Be30 1 0.128835 0.137535 0.604796 1\n Be Be31 1 0.718005 0.832353 0.731638 1\n Be Be32 1 0.036324 0.230820 0.696532 1\n Be Be33 1 0.296963 0.669693 0.736382 1\n Be Be34 1 0.458571 0.388768 0.694090 1\n Be Be35 1 0.873788 0.541281 0.711143 1\n Be Be36 1 0.196425 0.924692 0.682459 1\n", "surface_energy": 1.1145576178655716, "surface_energy_EV_PER_ANG2": 0.06956521807219372, "tasks": { "OUC": 2297, "slab": 2692 } }, { "area_fraction": 0.7319682895236348, "initial_structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53844011\n_cell_length_b 6.12891484\n_cell_length_c 22.65979826\n_cell_angle_alpha 92.57720456\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.77820607\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be30\n_cell_volume 469.979300581\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.341667 0.683333 0.341667 1\n Be Be2 1 0.608333 0.216667 0.275000 1\n Be Be3 1 0.975000 0.950000 0.308333 1\n Be Be4 1 0.158333 0.316667 0.325000 1\n Be Be5 1 0.425000 0.850000 0.258333 1\n Be Be6 1 0.791667 0.583333 0.291667 1\n Be Be7 1 0.441667 0.883333 0.441667 1\n Be Be8 1 0.708333 0.416667 0.375000 1\n Be Be9 1 0.075000 0.150000 0.408333 1\n Be Be10 1 0.258333 0.516667 0.425000 1\n Be Be11 1 0.525000 0.050000 0.358333 1\n Be Be12 1 0.891667 0.783333 0.391667 1\n Be Be13 1 0.541667 0.083333 0.541667 1\n Be Be14 1 0.808333 0.616667 0.475000 1\n Be Be15 1 0.175000 0.350000 0.508333 1\n Be Be16 1 0.358333 0.716667 0.525000 1\n Be Be17 1 0.625000 0.250000 0.458333 1\n Be Be18 1 0.991667 0.983333 0.491667 1\n Be Be19 1 0.641667 0.283333 0.641667 1\n Be Be20 1 0.908333 0.816667 0.575000 1\n Be Be21 1 0.275000 0.550000 0.608333 1\n Be Be22 1 0.458333 0.916667 0.625000 1\n Be Be23 1 0.725000 0.450000 0.558333 1\n Be Be24 1 0.091667 0.183333 0.591667 1\n Be Be25 1 0.741667 0.483333 0.741667 1\n Be Be26 1 0.008333 0.016667 0.675000 1\n Be Be27 1 0.375000 0.750000 0.708333 1\n Be Be28 1 0.558333 0.116667 0.725000 1\n Be Be29 1 0.825000 0.650000 0.658333 1\n Be Be30 1 0.191667 0.383333 0.691667 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53844011\n_cell_length_b 6.12891484\n_cell_length_c 22.65979826\n_cell_angle_alpha 92.57720456\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.77820607\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be30\n_cell_volume 469.979300581\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.322495 0.644990 0.365380 1\n Be Be2 1 0.618543 0.237087 0.297093 1\n Be Be3 1 0.014297 0.028594 0.296774 1\n Be Be4 1 0.215194 0.430388 0.285010 1\n Be Be5 1 0.416147 0.832293 0.285111 1\n Be Be6 1 0.816998 0.633995 0.299923 1\n Be Be7 1 0.426813 0.853625 0.450028 1\n Be Be8 1 0.725786 0.451574 0.383446 1\n Be Be9 1 0.124442 0.248884 0.371953 1\n Be Be10 1 0.231518 0.463037 0.449730 1\n Be Be11 1 0.521844 0.043687 0.372744 1\n Be Be12 1 0.922065 0.844130 0.383575 1\n Be Be13 1 0.534038 0.068074 0.537467 1\n Be Be14 1 0.830773 0.661548 0.467943 1\n Be Be15 1 0.138231 0.276462 0.537765 1\n Be Be16 1 0.335893 0.671786 0.532057 1\n Be Be17 1 0.632629 0.265259 0.462533 1\n Be Be18 1 0.028436 0.056871 0.462235 1\n Be Be19 1 0.644823 0.289646 0.627256 1\n Be Be20 1 0.935148 0.870297 0.550270 1\n Be Be21 1 0.244602 0.489203 0.616425 1\n Be Be22 1 0.440880 0.881760 0.616554 1\n Be Be23 1 0.739854 0.479708 0.549972 1\n Be Be24 1 0.042225 0.084449 0.628047 1\n Be Be25 1 0.750520 0.501040 0.714889 1\n Be Be26 1 0.951472 0.902946 0.714990 1\n Be Be27 1 0.349669 0.699338 0.700077 1\n Be Be28 1 0.548123 0.096247 0.702907 1\n Be Be29 1 0.844172 0.688343 0.634620 1\n Be Be30 1 0.152370 0.304739 0.703226 1\n", "surface_energy": 0.9644431654388759, "surface_energy_EV_PER_ANG2": 0.06019581046915803, "tasks": { "OUC": 2296, "slab": 2561 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53914298\n_cell_length_b 3.53914298\n_cell_length_c 25.98409112\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be18\n_cell_volume 281.860604183\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.666667 0.666667 0.055556 1\n Be Be2 1 0.000000 0.000000 0.000000 1\n Be Be3 1 0.333333 0.333333 0.111111 1\n Be Be4 1 0.666667 0.666667 0.138889 1\n Be Be5 1 0.000000 0.000000 0.083333 1\n Be Be6 1 0.333333 0.333333 0.027778 1\n Be Be7 1 0.666667 0.666667 0.222222 1\n Be Be8 1 0.000000 0.000000 0.166667 1\n Be Be9 1 0.333333 0.333333 0.277778 1\n Be Be10 1 0.666667 0.666667 0.305556 1\n Be Be11 1 0.000000 0.000000 0.250000 1\n Be Be12 1 0.333333 0.333333 0.194444 1\n Be Be13 1 0.666667 0.666667 0.388889 1\n Be Be14 1 0.000000 0.000000 0.333333 1\n Be Be15 1 0.333333 0.333333 0.444444 1\n Be Be16 1 0.666667 0.666667 0.472222 1\n Be Be17 1 0.000000 0.000000 0.416667 1\n Be Be18 1 0.333333 0.333333 0.361111 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53914298\n_cell_length_b 3.53914298\n_cell_length_c 25.98409112\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be18\n_cell_volume 281.860604183\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.666667 0.666667 0.038797 1\n Be Be2 1 0.000000 0.000000 0.001796 1\n Be Be3 1 0.333333 0.333333 0.113186 1\n Be Be4 1 0.666667 0.666667 0.137382 1\n Be Be5 1 0.000000 0.000000 0.079869 1\n Be Be6 1 0.333333 0.333333 0.029802 1\n Be Be7 1 0.666667 0.666667 0.223944 1\n Be Be8 1 0.000000 0.000000 0.162881 1\n Be Be9 1 0.333333 0.333333 0.277303 1\n Be Be10 1 0.666667 0.666667 0.309342 1\n Be Be11 1 0.000000 0.000000 0.248278 1\n Be Be12 1 0.333333 0.333333 0.194919 1\n Be Be13 1 0.666667 0.666667 0.392353 1\n Be Be14 1 0.000000 0.000000 0.334840 1\n Be Be15 1 0.333333 0.333333 0.442420 1\n Be Be16 1 0.666667 0.666667 0.470426 1\n Be Be17 1 0.000000 0.000000 0.433426 1\n Be Be18 1 0.333333 0.333333 0.359036 1\n", "surface_energy": 1.8736873834092653, "surface_energy_EV_PER_ANG2": 0.11694637346393742, "tasks": { "OUC": 982, "slab": 1143 } } ], "weighted_surface_energy": 0.9797187956460083, "weighted_surface_energy_EV_PER_ANG2": 0.06114924035875349 }, { "e_above_hull": 0, "material_id": "mp-134", "polymorph": 0, "pretty_formula": "Al", "shape_factor": 5.293495819613576, "spacegroup": { "number": 225, "symbol": "Fm-3m" }, "surface_anisotropy": 0.0656817343228432, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06091500\n_cell_length_b 7.52555917\n_cell_length_c 22.66052441\n_cell_angle_alpha 81.90934183\n_cell_angle_beta 84.85921630\n_cell_angle_gamma 74.34715058\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al\n_chemical_formula_sum Al20\n_cell_volume 659.231534191\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.400000 0.762500 0.437500 1\n Al Al2 1 0.200000 0.262500 0.337500 1\n Al Al3 1 0.000000 0.512500 0.487500 1\n Al Al4 1 0.800000 0.012500 0.387500 1\n Al Al5 1 0.600000 0.512500 0.287500 1\n Al Al6 1 0.000000 0.637500 0.362500 1\n Al Al7 1 0.800000 0.137500 0.262500 1\n Al Al8 1 0.600000 0.387500 0.412500 1\n Al Al9 1 0.400000 0.887500 0.312500 1\n Al Al10 1 0.200000 0.137500 0.462500 1\n Al Al11 1 0.400000 0.512500 0.687500 1\n Al Al12 1 0.200000 0.012500 0.587500 1\n Al Al13 1 0.000000 0.262500 0.737500 1\n Al Al14 1 0.800000 0.762500 0.637500 1\n Al Al15 1 0.600000 0.262500 0.537500 1\n Al Al16 1 0.000000 0.387500 0.612500 1\n Al Al17 1 0.800000 0.887500 0.512500 1\n Al Al18 1 0.600000 0.137500 0.662500 1\n Al Al19 1 0.400000 0.637500 0.562500 1\n Al Al20 1 0.200000 0.887500 0.712500 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06091500\n_cell_length_b 7.52555917\n_cell_length_c 22.66052441\n_cell_angle_alpha 81.90934183\n_cell_angle_beta 84.85921630\n_cell_angle_gamma 74.34715058\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al\n_chemical_formula_sum Al20\n_cell_volume 659.231534191\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.400389 0.763032 0.436191 1\n Al Al2 1 0.199094 0.264291 0.337521 1\n Al Al3 1 0.999809 0.512542 0.487840 1\n Al Al4 1 0.801787 0.009472 0.386954 1\n Al Al5 1 0.601649 0.507229 0.289472 1\n Al Al6 1 0.000864 0.638581 0.359692 1\n Al Al7 1 0.796103 0.141072 0.266723 1\n Al Al8 1 0.598871 0.389222 0.413036 1\n Al Al9 1 0.403377 0.887253 0.305993 1\n Al Al10 1 0.198925 0.140598 0.461551 1\n Al Al11 1 0.396623 0.512747 0.694007 1\n Al Al12 1 0.201129 0.010778 0.586964 1\n Al Al13 1 0.003897 0.258928 0.733277 1\n Al Al14 1 0.799136 0.761419 0.640308 1\n Al Al15 1 0.601075 0.259402 0.538449 1\n Al Al16 1 0.998213 0.390528 0.613046 1\n Al Al17 1 0.800191 0.887458 0.512160 1\n Al Al18 1 0.600906 0.135709 0.662479 1\n Al Al19 1 0.399611 0.636968 0.563809 1\n Al Al20 1 0.198351 0.892771 0.710528 1\n", "surface_energy": 1.0129815848870583, "surface_energy_EV_PER_ANG2": 0.06322534046354157, "tasks": { "OUC": 2288, "slab": 2584 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.85595479\n_cell_length_b 4.03893000\n_cell_length_c 22.84763833\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al\n_chemical_formula_sum Al8\n_cell_volume 263.547542156\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.000000 0.000000 0.875000 1\n Al Al2 1 0.000000 0.000000 0.000000 1\n Al Al3 1 0.500000 0.500000 0.937500 1\n Al Al4 1 0.500000 0.500000 0.812500 1\n Al Al5 1 0.000000 0.000000 0.625000 1\n Al Al6 1 0.000000 0.000000 0.750000 1\n Al Al7 1 0.500000 0.500000 0.687500 1\n Al Al8 1 0.500000 0.500000 0.562500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.85595479\n_cell_length_b 4.03893000\n_cell_length_c 22.84763833\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al\n_chemical_formula_sum Al8\n_cell_volume 263.547542156\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.000000 0.000000 0.874774 1\n Al Al2 1 0.000000 0.000000 0.997906 1\n Al Al3 1 0.500000 0.500000 0.939619 1\n Al Al4 1 0.500000 0.500000 0.813448 1\n Al Al5 1 0.000000 0.000000 0.622881 1\n Al Al6 1 0.000000 0.000000 0.749052 1\n Al Al7 1 0.500000 0.500000 0.687726 1\n Al Al8 1 0.500000 0.500000 0.564594 1\n", "surface_energy": 0.9771284876636349, "surface_energy_EV_PER_ANG2": 0.0609875660435099, "tasks": { "OUC": 497, "slab": 1736 } }, { "area_fraction": 0.010115332251608477, "initial_structure": "# generated using pymatgen\ndata_Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06462900\n_cell_length_b 6.31635099\n_cell_length_c 23.14157681\n_cell_angle_alpha 93.79217217\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al\n_chemical_formula_sum Al18\n_cell_volume 592.827292342\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.000000 0.986112 0.347222 1\n Al Al2 1 0.000000 0.374999 0.291667 1\n Al Al3 1 0.000000 0.597222 0.402778 1\n Al Al4 1 0.500000 0.680556 0.319444 1\n Al Al5 1 0.500000 0.069445 0.263889 1\n Al Al6 1 0.500000 0.291666 0.375000 1\n Al Al7 1 0.000000 0.819445 0.513889 1\n Al Al8 1 0.000000 0.208333 0.458333 1\n Al Al9 1 0.000000 0.430556 0.569444 1\n Al Al10 1 0.500000 0.513889 0.486111 1\n Al Al11 1 0.500000 0.902778 0.430556 1\n Al Al12 1 0.500000 0.124999 0.541667 1\n Al Al13 1 0.000000 0.652778 0.680556 1\n Al Al14 1 0.000000 0.041666 0.625000 1\n Al Al15 1 0.000000 0.263889 0.736111 1\n Al Al16 1 0.500000 0.347222 0.652778 1\n Al Al17 1 0.500000 0.736112 0.597222 1\n Al Al18 1 0.500000 0.958333 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06462900\n_cell_length_b 6.31635099\n_cell_length_c 23.14157681\n_cell_angle_alpha 93.79217217\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al\n_chemical_formula_sum Al18\n_cell_volume 592.827292342\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.000000 0.982255 0.347543 1\n Al Al2 1 0.000000 0.372359 0.290925 1\n Al Al3 1 0.000000 0.597502 0.401996 1\n Al Al4 1 0.500000 0.678951 0.314706 1\n Al Al5 1 0.500000 0.077202 0.269881 1\n Al Al6 1 0.500000 0.293199 0.376905 1\n Al Al7 1 0.000000 0.820351 0.514246 1\n Al Al8 1 0.000000 0.204734 0.458484 1\n Al Al9 1 0.000000 0.432427 0.569478 1\n Al Al10 1 0.500000 0.512983 0.485754 1\n Al Al11 1 0.500000 0.900907 0.430522 1\n Al Al12 1 0.500000 0.128598 0.541516 1\n Al Al13 1 0.000000 0.654383 0.685294 1\n Al Al14 1 0.000000 0.040133 0.623095 1\n Al Al15 1 0.000000 0.256132 0.730119 1\n Al Al16 1 0.500000 0.351079 0.652457 1\n Al Al17 1 0.500000 0.735832 0.598004 1\n Al Al18 1 0.500000 0.960973 0.709075 1\n", "surface_energy": 0.9937146785726306, "surface_energy_EV_PER_ANG2": 0.062022794702016534, "tasks": { "OUC": 2287, "slab": 2579 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06597300\n_cell_length_b 4.93801972\n_cell_length_c 36.00088987\n_cell_angle_alpha 89.99999741\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.31172547\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al\n_chemical_formula_sum Al20\n_cell_volume 658.720214641\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.600000 0.200000 0.200000 1\n Al Al2 1 0.200000 0.400000 0.150000 1\n Al Al3 1 0.800000 0.600000 0.100000 1\n Al Al4 1 0.400000 0.800000 0.050000 1\n Al Al5 1 0.000000 0.000000 0.000000 1\n Al Al6 1 0.900000 0.800000 0.175000 1\n Al Al7 1 0.500000 0.000000 0.125000 1\n Al Al8 1 0.100000 0.200000 0.075000 1\n Al Al9 1 0.700000 0.400000 0.025000 1\n Al Al10 1 0.300000 0.600000 0.225000 1\n Al Al11 1 0.600000 0.200000 0.450000 1\n Al Al12 1 0.200000 0.400000 0.400000 1\n Al Al13 1 0.800000 0.600000 0.350000 1\n Al Al14 1 0.400000 0.800000 0.300000 1\n Al Al15 1 0.000000 0.000000 0.250000 1\n Al Al16 1 0.900000 0.800000 0.425000 1\n Al Al17 1 0.500000 0.000000 0.375000 1\n Al Al18 1 0.100000 0.200000 0.325000 1\n Al Al19 1 0.700000 0.400000 0.275000 1\n Al Al20 1 0.300000 0.600000 0.475000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06597300\n_cell_length_b 4.93801972\n_cell_length_c 36.00088987\n_cell_angle_alpha 89.99999741\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.31172547\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al\n_chemical_formula_sum Al20\n_cell_volume 658.720214641\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.596990 0.193979 0.199806 1\n Al Al2 1 0.194624 0.389249 0.149999 1\n Al Al3 1 0.795519 0.591039 0.099561 1\n Al Al4 1 0.399372 0.798743 0.049620 1\n Al Al5 1 0.003975 0.007950 0.002815 1\n Al Al6 1 0.895141 0.790283 0.174796 1\n Al Al7 1 0.493646 0.987292 0.124791 1\n Al Al8 1 0.101191 0.202382 0.075188 1\n Al Al9 1 0.703708 0.407416 0.021056 1\n Al Al10 1 0.298209 0.596417 0.225070 1\n Al Al11 1 0.596292 0.192584 0.453944 1\n Al Al12 1 0.198809 0.397618 0.399812 1\n Al Al13 1 0.806354 0.612708 0.350209 1\n Al Al14 1 0.404859 0.809717 0.300204 1\n Al Al15 1 0.001791 0.003583 0.249930 1\n Al Al16 1 0.900628 0.801257 0.425380 1\n Al Al17 1 0.504481 0.008961 0.375439 1\n Al Al18 1 0.105376 0.210751 0.325001 1\n Al Al19 1 0.703010 0.406021 0.275194 1\n Al Al20 1 0.296025 0.592050 0.472185 1\n", "surface_energy": 1.0151075694918628, "surface_energy_EV_PER_ANG2": 0.06335803399170081, "tasks": { "OUC": 496, "slab": 578 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.84643006\n_cell_length_b 13.38712032\n_cell_length_c 41.98960174\n_cell_angle_alpha 98.61752893\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al\n_chemical_formula_sum Al48\n_cell_volume 1581.97138729\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.000000 0.109375 0.734375 1\n Al Al2 1 0.000000 0.942708 0.567708 1\n Al Al3 1 0.000000 0.776042 0.401042 1\n Al Al4 1 0.000000 0.817708 0.692708 1\n Al Al5 1 0.000000 0.651042 0.526042 1\n Al Al6 1 0.000000 0.484375 0.359375 1\n Al Al7 1 0.000000 0.463542 0.713542 1\n Al Al8 1 0.000000 0.296875 0.546875 1\n Al Al9 1 0.000000 0.130208 0.380208 1\n Al Al10 1 0.000000 0.171875 0.671875 1\n Al Al11 1 0.000000 0.005208 0.505208 1\n Al Al12 1 0.000000 0.838542 0.338542 1\n Al Al13 1 0.000000 0.880208 0.630208 1\n Al Al14 1 0.000000 0.713542 0.463542 1\n Al Al15 1 0.000000 0.546875 0.296875 1\n Al Al16 1 0.000000 0.255208 0.255208 1\n Al Al17 1 0.000000 0.588542 0.588542 1\n Al Al18 1 0.000000 0.421875 0.421875 1\n Al Al19 1 0.000000 0.526042 0.651042 1\n Al Al20 1 0.000000 0.359375 0.484375 1\n Al Al21 1 0.000000 0.192708 0.317708 1\n Al Al22 1 0.000000 0.234375 0.609375 1\n Al Al23 1 0.000000 0.067708 0.442708 1\n Al Al24 1 0.000000 0.901042 0.276042 1\n Al Al25 1 0.500000 0.994792 0.682292 1\n Al Al26 1 0.500000 0.828125 0.515625 1\n Al Al27 1 0.500000 0.661458 0.348958 1\n Al Al28 1 0.500000 0.703125 0.640625 1\n Al Al29 1 0.500000 0.536458 0.473958 1\n Al Al30 1 0.500000 0.369792 0.307292 1\n Al Al31 1 0.500000 0.348958 0.661458 1\n Al Al32 1 0.500000 0.182292 0.494792 1\n Al Al33 1 0.500000 0.015625 0.328125 1\n Al Al34 1 0.500000 0.057292 0.619792 1\n Al Al35 1 0.500000 0.890625 0.453125 1\n Al Al36 1 0.500000 0.723958 0.286458 1\n Al Al37 1 0.500000 0.932292 0.744792 1\n Al Al38 1 0.500000 0.765625 0.578125 1\n Al Al39 1 0.500000 0.598958 0.411458 1\n Al Al40 1 0.500000 0.640625 0.703125 1\n Al Al41 1 0.500000 0.473958 0.536458 1\n Al Al42 1 0.500000 0.307292 0.369792 1\n Al Al43 1 0.500000 0.411458 0.598958 1\n Al Al44 1 0.500000 0.244792 0.432292 1\n Al Al45 1 0.500000 0.078125 0.265625 1\n Al Al46 1 0.500000 0.286458 0.723958 1\n Al Al47 1 0.500000 0.119792 0.557292 1\n Al Al48 1 0.500000 0.953125 0.390625 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.84643006\n_cell_length_b 13.38712032\n_cell_length_c 41.98960174\n_cell_angle_alpha 98.61752893\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al\n_chemical_formula_sum Al48\n_cell_volume 1581.97138729\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.000000 0.115888 0.734009 1\n Al Al2 1 0.000000 0.942098 0.567528 1\n Al Al3 1 0.000000 0.775400 0.401088 1\n Al Al4 1 0.000000 0.810648 0.694563 1\n Al Al5 1 0.000000 0.650169 0.525930 1\n Al Al6 1 0.000000 0.484221 0.359222 1\n Al Al7 1 0.000000 0.463346 0.713668 1\n Al Al8 1 0.000000 0.296108 0.546757 1\n Al Al9 1 0.000000 0.130339 0.380844 1\n Al Al10 1 0.000000 0.170126 0.671539 1\n Al Al11 1 0.000000 0.005055 0.505339 1\n Al Al12 1 0.000000 0.839778 0.338522 1\n Al Al13 1 0.000000 0.879027 0.630633 1\n Al Al14 1 0.000000 0.714301 0.463561 1\n Al Al15 1 0.000000 0.551391 0.296552 1\n Al Al16 1 0.000000 0.246770 0.257704 1\n Al Al17 1 0.000000 0.589360 0.588361 1\n Al Al18 1 0.000000 0.421489 0.421934 1\n Al Al19 1 0.000000 0.525385 0.650689 1\n Al Al20 1 0.000000 0.359935 0.484481 1\n Al Al21 1 0.000000 0.194699 0.318845 1\n Al Al22 1 0.000000 0.235579 0.609434 1\n Al Al23 1 0.000000 0.068053 0.442820 1\n Al Al24 1 0.000000 0.897532 0.275827 1\n Al Al25 1 0.500000 0.992801 0.681155 1\n Al Al26 1 0.500000 0.827565 0.515519 1\n Al Al27 1 0.500000 0.662115 0.349311 1\n Al Al28 1 0.500000 0.703279 0.640778 1\n Al Al29 1 0.500000 0.537331 0.474070 1\n Al Al30 1 0.500000 0.376852 0.305437 1\n Al Al31 1 0.500000 0.347722 0.661478 1\n Al Al32 1 0.500000 0.182445 0.494661 1\n Al Al33 1 0.500000 0.017374 0.328461 1\n Al Al34 1 0.500000 0.057161 0.619156 1\n Al Al35 1 0.500000 0.891392 0.453243 1\n Al Al36 1 0.500000 0.724154 0.286332 1\n Al Al37 1 0.500000 0.940730 0.742296 1\n Al Al38 1 0.500000 0.766011 0.578066 1\n Al Al39 1 0.500000 0.598140 0.411639 1\n Al Al40 1 0.500000 0.636109 0.703448 1\n Al Al41 1 0.500000 0.473199 0.536439 1\n Al Al42 1 0.500000 0.308473 0.369367 1\n Al Al43 1 0.500000 0.412100 0.598912 1\n Al Al44 1 0.500000 0.245402 0.432472 1\n Al Al45 1 0.500000 0.071612 0.265991 1\n Al Al46 1 0.500000 0.289968 0.724173 1\n Al Al47 1 0.500000 0.119447 0.557180 1\n Al Al48 1 0.500000 0.951921 0.390566 1\n", "surface_energy": 0.9086871190560235, "surface_energy_EV_PER_ANG2": 0.05671579161387953, "tasks": { "OUC": 2312, "slab": 2375 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.85706163\n_cell_length_b 8.51465865\n_cell_length_c 24.36998300\n_cell_angle_alpha 90.08308413\n_cell_angle_beta 89.57254783\n_cell_angle_gamma 90.08144139\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al\n_chemical_formula_sum Al18\n_cell_volume 592.828538982\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.999971 0.444461 0.944447 1\n Al Al2 1 0.999909 0.888885 0.888887 1\n Al Al3 1 0.000000 0.000000 0.000000 1\n Al Al4 1 0.999971 0.333321 0.833334 1\n Al Al5 1 0.000030 0.777782 0.777772 1\n Al Al6 1 0.999970 0.222218 0.722228 1\n Al Al7 1 0.000029 0.666679 0.666666 1\n Al Al8 1 0.000091 0.111115 0.611113 1\n Al Al9 1 0.000029 0.555539 0.555553 1\n Al Al10 1 0.500091 0.611115 0.861113 1\n Al Al11 1 0.500029 0.055539 0.805553 1\n Al Al12 1 0.500029 0.166679 0.916666 1\n Al Al13 1 0.500000 0.500000 0.750000 1\n Al Al14 1 0.499971 0.944461 0.694447 1\n Al Al15 1 0.499909 0.388885 0.638887 1\n Al Al16 1 0.499971 0.833321 0.583334 1\n Al Al17 1 0.500030 0.277782 0.527772 1\n Al Al18 1 0.499970 0.722218 0.972228 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.85706163\n_cell_length_b 8.51465865\n_cell_length_c 24.36998300\n_cell_angle_alpha 90.08308413\n_cell_angle_beta 89.57254783\n_cell_angle_gamma 90.08144139\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al\n_chemical_formula_sum Al18\n_cell_volume 592.828538982\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.995643 0.443851 0.946020 1\n Al Al2 1 0.997199 0.891428 0.888504 1\n Al Al3 1 0.993849 0.988041 0.998587 1\n Al Al4 1 0.998399 0.333732 0.835182 1\n Al Al5 1 0.999912 0.780294 0.777038 1\n Al Al6 1 0.000687 0.218599 0.720564 1\n Al Al7 1 0.002117 0.664313 0.666841 1\n Al Al8 1 0.003427 0.106486 0.606238 1\n Al Al9 1 0.004739 0.561482 0.555939 1\n Al Al10 1 0.497899 0.613466 0.860935 1\n Al Al11 1 0.499250 0.059060 0.807219 1\n Al Al12 1 0.496636 0.171362 0.921525 1\n Al Al13 1 0.500155 0.497366 0.750747 1\n Al Al14 1 0.501510 0.943969 0.692580 1\n Al Al15 1 0.502845 0.386297 0.639295 1\n Al Al16 1 0.504309 0.834032 0.581732 1\n Al Al17 1 0.506205 0.289851 0.529195 1\n Al Al18 1 0.495218 0.716372 0.971859 1\n", "surface_energy": 0.9481659296530041, "surface_energy_EV_PER_ANG2": 0.05917986527358783, "tasks": { "OUC": 507, "slab": 580 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.03132114\n_cell_length_b 9.03132114\n_cell_length_c 39.57326716\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 78.46303865\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al\n_chemical_formula_sum Al96\n_cell_volume 3162.56959234\n_cell_formula_units_Z 96\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.500000 0.500000 0.250000 1\n Al Al2 1 0.416667 0.916667 0.041667 1\n Al Al3 1 0.916667 0.416667 0.041667 1\n Al Al4 1 0.833333 0.833333 0.083333 1\n Al Al5 1 0.000000 0.000000 0.000000 1\n Al Al6 1 0.333333 0.333333 0.083333 1\n Al Al7 1 0.250000 0.750000 0.125000 1\n Al Al8 1 0.750000 0.250000 0.125000 1\n Al Al9 1 0.666667 0.666667 0.166667 1\n Al Al10 1 0.166667 0.166667 0.166667 1\n Al Al11 1 0.083333 0.583333 0.208333 1\n Al Al12 1 0.583333 0.083333 0.208333 1\n Al Al13 1 0.666667 0.666667 0.041667 1\n Al Al14 1 0.583333 0.083333 0.083333 1\n Al Al15 1 0.083333 0.583333 0.083333 1\n Al Al16 1 0.000000 0.000000 0.125000 1\n Al Al17 1 0.166667 0.166667 0.041667 1\n Al Al18 1 0.500000 0.500000 0.125000 1\n Al Al19 1 0.416667 0.916667 0.166667 1\n Al Al20 1 0.916667 0.416667 0.166667 1\n Al Al21 1 0.833333 0.833333 0.208333 1\n Al Al22 1 0.333333 0.333333 0.208333 1\n Al Al23 1 0.250000 0.750000 0.250000 1\n Al Al24 1 0.750000 0.250000 0.250000 1\n Al Al25 1 0.375000 0.625000 0.062500 1\n Al Al26 1 0.291667 0.041667 0.104167 1\n Al Al27 1 0.791667 0.541667 0.104167 1\n Al Al28 1 0.708333 0.958333 0.145833 1\n Al Al29 1 0.875000 0.125000 0.062500 1\n Al Al30 1 0.208333 0.458333 0.145833 1\n Al Al31 1 0.125000 0.875000 0.187500 1\n Al Al32 1 0.625000 0.375000 0.187500 1\n Al Al33 1 0.541667 0.791667 0.229167 1\n Al Al34 1 0.041667 0.291667 0.229167 1\n Al Al35 1 0.958333 0.708333 0.020833 1\n Al Al36 1 0.458333 0.208333 0.020833 1\n Al Al37 1 0.625000 0.375000 0.062500 1\n Al Al38 1 0.541667 0.791667 0.104167 1\n Al Al39 1 0.041667 0.291667 0.104167 1\n Al Al40 1 0.958333 0.708333 0.145833 1\n Al Al41 1 0.125000 0.875000 0.062500 1\n Al Al42 1 0.458333 0.208333 0.145833 1\n Al Al43 1 0.375000 0.625000 0.187500 1\n Al Al44 1 0.875000 0.125000 0.187500 1\n Al Al45 1 0.791667 0.541667 0.229167 1\n Al Al46 1 0.291667 0.041667 0.229167 1\n Al Al47 1 0.208333 0.458333 0.020833 1\n Al Al48 1 0.708333 0.958333 0.020833 1\n Al Al49 1 0.500000 0.500000 0.500000 1\n Al Al50 1 0.416667 0.916667 0.291667 1\n Al Al51 1 0.916667 0.416667 0.291667 1\n Al Al52 1 0.833333 0.833333 0.333333 1\n Al Al53 1 0.000000 0.000000 0.250000 1\n Al Al54 1 0.333333 0.333333 0.333333 1\n Al Al55 1 0.250000 0.750000 0.375000 1\n Al Al56 1 0.750000 0.250000 0.375000 1\n Al Al57 1 0.666667 0.666667 0.416667 1\n Al Al58 1 0.166667 0.166667 0.416667 1\n Al Al59 1 0.083333 0.583333 0.458333 1\n Al Al60 1 0.583333 0.083333 0.458333 1\n Al Al61 1 0.666667 0.666667 0.291667 1\n Al Al62 1 0.583333 0.083333 0.333333 1\n Al Al63 1 0.083333 0.583333 0.333333 1\n Al Al64 1 0.000000 0.000000 0.375000 1\n Al Al65 1 0.166667 0.166667 0.291667 1\n Al Al66 1 0.500000 0.500000 0.375000 1\n Al Al67 1 0.416667 0.916667 0.416667 1\n Al Al68 1 0.916667 0.416667 0.416667 1\n Al Al69 1 0.833333 0.833333 0.458333 1\n Al Al70 1 0.333333 0.333333 0.458333 1\n Al Al71 1 0.250000 0.750000 0.500000 1\n Al Al72 1 0.750000 0.250000 0.500000 1\n Al Al73 1 0.375000 0.625000 0.312500 1\n Al Al74 1 0.291667 0.041667 0.354167 1\n Al Al75 1 0.791667 0.541667 0.354167 1\n Al Al76 1 0.708333 0.958333 0.395833 1\n Al Al77 1 0.875000 0.125000 0.312500 1\n Al Al78 1 0.208333 0.458333 0.395833 1\n Al Al79 1 0.125000 0.875000 0.437500 1\n Al Al80 1 0.625000 0.375000 0.437500 1\n Al Al81 1 0.541667 0.791667 0.479167 1\n Al Al82 1 0.041667 0.291667 0.479167 1\n Al Al83 1 0.958333 0.708333 0.270833 1\n Al Al84 1 0.458333 0.208333 0.270833 1\n Al Al85 1 0.625000 0.375000 0.312500 1\n Al Al86 1 0.541667 0.791667 0.354167 1\n Al Al87 1 0.041667 0.291667 0.354167 1\n Al Al88 1 0.958333 0.708333 0.395833 1\n Al Al89 1 0.125000 0.875000 0.312500 1\n Al Al90 1 0.458333 0.208333 0.395833 1\n Al Al91 1 0.375000 0.625000 0.437500 1\n Al Al92 1 0.875000 0.125000 0.437500 1\n Al Al93 1 0.791667 0.541667 0.479167 1\n Al Al94 1 0.291667 0.041667 0.479167 1\n Al Al95 1 0.208333 0.458333 0.270833 1\n Al Al96 1 0.708333 0.958333 0.270833 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.03132114\n_cell_length_b 9.03132114\n_cell_length_c 39.57326716\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 78.46303865\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al\n_chemical_formula_sum Al96\n_cell_volume 3162.56959234\n_cell_formula_units_Z 96\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.500176 0.500176 0.249935 1\n Al Al2 1 0.417514 0.919014 0.041514 1\n Al Al3 1 0.919014 0.417514 0.041514 1\n Al Al4 1 0.834618 0.834618 0.083824 1\n Al Al5 1 0.990683 0.990683 0.004292 1\n Al Al6 1 0.333567 0.333567 0.083701 1\n Al Al7 1 0.251767 0.747744 0.124781 1\n Al Al8 1 0.747744 0.251767 0.124781 1\n Al Al9 1 0.664950 0.664950 0.166650 1\n Al Al10 1 0.164758 0.164758 0.166787 1\n Al Al11 1 0.082532 0.582362 0.208384 1\n Al Al12 1 0.582362 0.082532 0.208384 1\n Al Al13 1 0.672966 0.672966 0.040986 1\n Al Al14 1 0.583211 0.084458 0.084349 1\n Al Al15 1 0.084458 0.583211 0.084349 1\n Al Al16 1 0.997859 0.997859 0.124704 1\n Al Al17 1 0.163529 0.163529 0.037117 1\n Al Al18 1 0.499510 0.499510 0.123330 1\n Al Al19 1 0.413830 0.915724 0.166579 1\n Al Al20 1 0.915724 0.413830 0.166579 1\n Al Al21 1 0.831991 0.831991 0.208661 1\n Al Al22 1 0.332852 0.332852 0.208521 1\n Al Al23 1 0.249877 0.749757 0.249901 1\n Al Al24 1 0.749757 0.249877 0.249901 1\n Al Al25 1 0.380153 0.626518 0.058521 1\n Al Al26 1 0.289163 0.043438 0.103740 1\n Al Al27 1 0.792184 0.541664 0.104208 1\n Al Al28 1 0.706695 0.957169 0.146126 1\n Al Al29 1 0.871112 0.131526 0.062627 1\n Al Al30 1 0.208744 0.457093 0.145952 1\n Al Al31 1 0.123610 0.873584 0.187599 1\n Al Al32 1 0.623231 0.374180 0.187279 1\n Al Al33 1 0.540233 0.791196 0.229338 1\n Al Al34 1 0.041036 0.290935 0.229140 1\n Al Al35 1 0.966060 0.703627 0.021801 1\n Al Al36 1 0.455079 0.208416 0.021989 1\n Al Al37 1 0.626518 0.380153 0.058521 1\n Al Al38 1 0.541664 0.792184 0.104208 1\n Al Al39 1 0.043438 0.289163 0.103740 1\n Al Al40 1 0.957169 0.706695 0.146126 1\n Al Al41 1 0.131526 0.871112 0.062627 1\n Al Al42 1 0.457093 0.208744 0.145952 1\n Al Al43 1 0.374180 0.623231 0.187279 1\n Al Al44 1 0.873584 0.123610 0.187599 1\n Al Al45 1 0.791196 0.540233 0.229338 1\n Al Al46 1 0.290935 0.041036 0.229140 1\n Al Al47 1 0.208416 0.455079 0.021989 1\n Al Al48 1 0.703627 0.966060 0.021801 1\n Al Al49 1 0.503496 0.503496 0.497957 1\n Al Al50 1 0.416901 0.917750 0.291544 1\n Al Al51 1 0.917750 0.416901 0.291544 1\n Al Al52 1 0.835126 0.835126 0.333637 1\n Al Al53 1 0.999874 0.999874 0.250172 1\n Al Al54 1 0.334148 0.334148 0.333634 1\n Al Al55 1 0.250083 0.752508 0.375208 1\n Al Al56 1 0.752508 0.250083 0.375208 1\n Al Al57 1 0.667731 0.667731 0.415229 1\n Al Al58 1 0.164799 0.164799 0.416949 1\n Al Al59 1 0.082859 0.580816 0.462515 1\n Al Al60 1 0.580816 0.082859 0.462515 1\n Al Al61 1 0.667264 0.667264 0.291722 1\n Al Al62 1 0.584121 0.086201 0.333596 1\n Al Al63 1 0.086201 0.584121 0.333596 1\n Al Al64 1 0.000098 0.000098 0.375227 1\n Al Al65 1 0.167516 0.167516 0.291573 1\n Al Al66 1 0.500346 0.500346 0.374230 1\n Al Al67 1 0.416392 0.917185 0.416431 1\n Al Al68 1 0.917185 0.416392 0.416431 1\n Al Al69 1 0.833683 0.833683 0.458809 1\n Al Al70 1 0.330194 0.330194 0.461711 1\n Al Al71 1 0.263516 0.744660 0.497707 1\n Al Al72 1 0.744660 0.263516 0.497707 1\n Al Al73 1 0.375411 0.625908 0.312172 1\n Al Al74 1 0.292152 0.042940 0.354277 1\n Al Al75 1 0.794786 0.542544 0.353696 1\n Al Al76 1 0.706632 0.961356 0.396586 1\n Al Al77 1 0.875893 0.126025 0.312452 1\n Al Al78 1 0.208413 0.457532 0.397058 1\n Al Al79 1 0.120240 0.875094 0.438620 1\n Al Al80 1 0.624834 0.375393 0.435862 1\n Al Al81 1 0.547161 0.790866 0.477590 1\n Al Al82 1 0.036534 0.287467 0.479410 1\n Al Al83 1 0.958577 0.708608 0.270859 1\n Al Al84 1 0.458251 0.208220 0.270907 1\n Al Al85 1 0.625908 0.375411 0.312172 1\n Al Al86 1 0.542544 0.794786 0.353696 1\n Al Al87 1 0.042940 0.292152 0.354277 1\n Al Al88 1 0.961356 0.706632 0.396586 1\n Al Al89 1 0.126025 0.875893 0.312452 1\n Al Al90 1 0.457532 0.208413 0.397058 1\n Al Al91 1 0.375393 0.624834 0.435862 1\n Al Al92 1 0.875094 0.120240 0.438620 1\n Al Al93 1 0.790866 0.547161 0.477590 1\n Al Al94 1 0.287467 0.036534 0.479410 1\n Al Al95 1 0.208220 0.458251 0.270907 1\n Al Al96 1 0.708608 0.958577 0.270859 1\n", "surface_energy": 0.9794701833266152, "surface_energy_EV_PER_ANG2": 0.06113372319756165, "tasks": { "OUC": 498, "slab": 586 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.85595479\n_cell_length_b 11.77540207\n_cell_length_c 35.32621032\n_cell_angle_alpha 93.37228196\n_cell_angle_beta 89.99999885\n_cell_angle_gamma 90.00000344\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al\n_chemical_formula_sum Al36\n_cell_volume 1185.96384182\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.000000 0.479167 0.493056 1\n Al Al2 1 0.000000 0.979167 0.326389 1\n Al Al3 1 0.000000 0.229167 0.409722 1\n Al Al4 1 0.000000 0.562500 0.298611 1\n Al Al5 1 0.000000 0.812500 0.381944 1\n Al Al6 1 0.000000 0.062500 0.465278 1\n Al Al7 1 0.000000 0.145833 0.270833 1\n Al Al8 1 0.000000 0.395833 0.354167 1\n Al Al9 1 0.000000 0.645833 0.437500 1\n Al Al10 1 0.500000 0.770833 0.312500 1\n Al Al11 1 0.500000 0.020833 0.395833 1\n Al Al12 1 0.500000 0.270833 0.479167 1\n Al Al13 1 0.500000 0.354167 0.284722 1\n Al Al14 1 0.500000 0.604167 0.368056 1\n Al Al15 1 0.500000 0.854167 0.451389 1\n Al Al16 1 0.500000 0.937500 0.256944 1\n Al Al17 1 0.500000 0.187500 0.340278 1\n Al Al18 1 0.500000 0.437500 0.423611 1\n Al Al19 1 0.000000 0.229167 0.743056 1\n Al Al20 1 0.000000 0.729167 0.576389 1\n Al Al21 1 0.000000 0.979167 0.659722 1\n Al Al22 1 0.000000 0.312500 0.548611 1\n Al Al23 1 0.000000 0.562500 0.631944 1\n Al Al24 1 0.000000 0.812500 0.715278 1\n Al Al25 1 0.000000 0.895833 0.520833 1\n Al Al26 1 0.000000 0.145833 0.604167 1\n Al Al27 1 0.000000 0.395833 0.687500 1\n Al Al28 1 0.500000 0.520833 0.562500 1\n Al Al29 1 0.500000 0.770833 0.645833 1\n Al Al30 1 0.500000 0.020833 0.729167 1\n Al Al31 1 0.500000 0.104167 0.534722 1\n Al Al32 1 0.500000 0.354167 0.618056 1\n Al Al33 1 0.500000 0.604167 0.701389 1\n Al Al34 1 0.500000 0.687500 0.506944 1\n Al Al35 1 0.500000 0.937500 0.590278 1\n Al Al36 1 0.500000 0.187500 0.673611 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.85595479\n_cell_length_b 11.77540207\n_cell_length_c 35.32621032\n_cell_angle_alpha 93.37228196\n_cell_angle_beta 89.99999885\n_cell_angle_gamma 90.00000344\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al\n_chemical_formula_sum Al36\n_cell_volume 1185.96384182\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.000000 0.479158 0.493107 1\n Al Al2 1 1.000000 0.981035 0.327327 1\n Al Al3 1 0.000000 0.229623 0.409957 1\n Al Al4 1 0.000000 0.558841 0.298245 1\n Al Al5 1 1.000000 0.811330 0.380530 1\n Al Al6 1 1.000000 0.062336 0.465458 1\n Al Al7 1 0.000000 0.146283 0.270713 1\n Al Al8 1 0.000000 0.396503 0.354490 1\n Al Al9 1 0.000000 0.646898 0.437509 1\n Al Al10 1 0.500000 0.765956 0.308721 1\n Al Al11 1 0.500000 0.020606 0.395981 1\n Al Al12 1 0.500000 0.270851 0.478994 1\n Al Al13 1 0.500000 0.353424 0.283849 1\n Al Al14 1 0.500000 0.603779 0.368154 1\n Al Al15 1 0.500000 0.854894 0.451199 1\n Al Al16 1 0.500000 0.941550 0.258428 1\n Al Al17 1 0.500000 0.189468 0.340737 1\n Al Al18 1 0.500000 0.438244 0.423636 1\n Al Al19 1 1.000000 0.225152 0.741578 1\n Al Al20 1 0.000000 0.728441 0.576364 1\n Al Al21 1 1.000000 0.977189 0.659259 1\n Al Al22 1 0.000000 0.311745 0.548805 1\n Al Al23 1 0.000000 0.562925 0.631844 1\n Al Al24 1 1.000000 0.813224 0.716151 1\n Al Al25 1 1.000000 0.895820 0.521001 1\n Al Al26 1 0.000000 0.146068 0.604012 1\n Al Al27 1 0.000000 0.400711 0.691282 1\n Al Al28 1 0.500000 0.519789 0.562481 1\n Al Al29 1 0.500000 0.770164 0.645512 1\n Al Al30 1 0.500000 0.020409 0.729274 1\n Al Al31 1 0.500000 0.104298 0.534546 1\n Al Al32 1 0.500000 0.355358 0.619473 1\n Al Al33 1 0.500000 0.607808 0.701764 1\n Al Al34 1 0.500000 0.687501 0.506893 1\n Al Al35 1 0.500000 0.937017 0.590048 1\n Al Al36 1 0.500000 0.185603 0.672677 1\n", "surface_energy": 0.9027148547412656, "surface_energy_EV_PER_ANG2": 0.056343032177506434, "tasks": { "OUC": 2303, "slab": 2588 } }, { "area_fraction": 0.010173814287418531, "initial_structure": "# generated using pymatgen\ndata_Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.92943177\n_cell_length_b 6.35477262\n_cell_length_c 26.23886376\n_cell_angle_alpha 93.42134853\n_cell_angle_beta 94.41236775\n_cell_angle_gamma 104.54746106\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al\n_chemical_formula_sum Al24\n_cell_volume 790.571431836\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.906250 0.270833 0.364583 1\n Al Al2 1 0.156250 0.104167 0.281250 1\n Al Al3 1 0.031250 0.687500 0.322917 1\n Al Al4 1 0.593750 0.895833 0.302083 1\n Al Al5 1 0.468750 0.479167 0.343750 1\n Al Al6 1 0.718750 0.312500 0.260417 1\n Al Al7 1 0.531250 0.020833 0.489583 1\n Al Al8 1 0.781250 0.854167 0.406250 1\n Al Al9 1 0.656250 0.437500 0.447917 1\n Al Al10 1 0.218750 0.645833 0.427083 1\n Al Al11 1 0.093750 0.229167 0.468750 1\n Al Al12 1 0.343750 0.062500 0.385417 1\n Al Al13 1 0.156250 0.770833 0.614583 1\n Al Al14 1 0.406250 0.604167 0.531250 1\n Al Al15 1 0.281250 0.187500 0.572917 1\n Al Al16 1 0.843750 0.395833 0.552083 1\n Al Al17 1 0.718750 0.979167 0.593750 1\n Al Al18 1 0.968750 0.812500 0.510417 1\n Al Al19 1 0.781250 0.520833 0.739583 1\n Al Al20 1 0.031250 0.354167 0.656250 1\n Al Al21 1 0.906250 0.937500 0.697917 1\n Al Al22 1 0.468750 0.145833 0.677083 1\n Al Al23 1 0.343750 0.729167 0.718750 1\n Al Al24 1 0.593750 0.562500 0.635417 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.92943177\n_cell_length_b 6.35477262\n_cell_length_c 26.23886376\n_cell_angle_alpha 93.42134853\n_cell_angle_beta 94.41236775\n_cell_angle_gamma 104.54746106\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al\n_chemical_formula_sum Al24\n_cell_volume 790.571431836\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.904208 0.271259 0.366471 1\n Al Al2 1 0.159067 0.106330 0.281650 1\n Al Al3 1 0.028350 0.687686 0.317139 1\n Al Al4 1 0.591466 0.890887 0.302517 1\n Al Al5 1 0.462407 0.483048 0.342317 1\n Al Al6 1 0.719096 0.297397 0.265493 1\n Al Al7 1 0.531526 0.022048 0.490235 1\n Al Al8 1 0.780260 0.852901 0.405582 1\n Al Al9 1 0.650688 0.435793 0.446872 1\n Al Al10 1 0.215542 0.647999 0.425456 1\n Al Al11 1 0.093714 0.229969 0.469442 1\n Al Al12 1 0.339469 0.061350 0.385800 1\n Al Al13 1 0.160531 0.771983 0.614200 1\n Al Al14 1 0.406286 0.603365 0.530558 1\n Al Al15 1 0.284458 0.185334 0.574544 1\n Al Al16 1 0.849312 0.397540 0.553128 1\n Al Al17 1 0.719740 0.980433 0.594418 1\n Al Al18 1 0.968474 0.811285 0.509765 1\n Al Al19 1 0.780904 0.535936 0.734507 1\n Al Al20 1 0.037593 0.350286 0.657683 1\n Al Al21 1 0.908534 0.942446 0.697483 1\n Al Al22 1 0.471650 0.145647 0.682861 1\n Al Al23 1 0.340933 0.727004 0.718350 1\n Al Al24 1 0.595792 0.562074 0.633529 1\n", "surface_energy": 0.9638720468787745, "surface_energy_EV_PER_ANG2": 0.06016016405075696, "tasks": { "OUC": 2775, "slab": 2801 } }, { "area_fraction": 0.21936941861867865, "initial_structure": "# generated using pymatgen\ndata_Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.85595479\n_cell_length_b 2.85595479\n_cell_length_c 24.23358000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al\n_chemical_formula_sum Al6\n_cell_volume 197.660656617\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.000000 0.000000 0.000000 1\n Al Al2 1 0.500000 0.500000 0.916667 1\n Al Al3 1 0.000000 0.000000 0.833333 1\n Al Al4 1 0.500000 0.500000 0.750000 1\n Al Al5 1 0.000000 0.000000 0.666667 1\n Al Al6 1 0.500000 0.500000 0.583333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.85595479\n_cell_length_b 2.85595479\n_cell_length_c 24.23358000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al\n_chemical_formula_sum Al6\n_cell_volume 197.660656617\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.000000 0.000000 0.000462 1\n Al Al2 1 0.500000 0.500000 0.916251 1\n Al Al3 1 0.000000 0.000000 0.832992 1\n Al Al4 1 0.500000 0.500000 0.750341 1\n Al Al5 1 0.000000 0.000000 0.667083 1\n Al Al6 1 0.500000 0.500000 0.582871 1\n", "surface_energy": 0.9151296657487282, "surface_energy_EV_PER_ANG2": 0.057117903768903494, "tasks": { "OUC": 785, "slab": 784 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.88013643\n_cell_length_b 6.30474850\n_cell_length_c 22.45618537\n_cell_angle_alpha 87.34061400\n_cell_angle_beta 86.32321846\n_cell_angle_gamma 76.79651444\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al\n_chemical_formula_sum Al12\n_cell_volume 395.963264168\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.666666 0.395833 0.270833 1\n Al Al2 1 0.333334 0.020834 0.312500 1\n Al Al3 1 0.000000 0.520833 0.479167 1\n Al Al4 1 0.000000 0.645833 0.354167 1\n Al Al5 1 0.666666 0.270833 0.395833 1\n Al Al6 1 0.333334 0.895834 0.437500 1\n Al Al7 1 0.666666 0.145833 0.520833 1\n Al Al8 1 0.333334 0.770834 0.562500 1\n Al Al9 1 0.000000 0.270833 0.729167 1\n Al Al10 1 0.000000 0.395833 0.604167 1\n Al Al11 1 0.666666 0.020833 0.645833 1\n Al Al12 1 0.333334 0.645834 0.687500 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.88013643\n_cell_length_b 6.30474850\n_cell_length_c 22.45618537\n_cell_angle_alpha 87.34061400\n_cell_angle_beta 86.32321846\n_cell_angle_gamma 76.79651444\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al\n_chemical_formula_sum Al12\n_cell_volume 395.963264168\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.670471 0.384652 0.274405 1\n Al Al2 1 0.335397 0.017103 0.312104 1\n Al Al3 1 0.999769 0.523120 0.477343 1\n Al Al4 1 0.998882 0.650944 0.351292 1\n Al Al5 1 0.665416 0.273029 0.396138 1\n Al Al6 1 0.331921 0.898836 0.437324 1\n Al Al7 1 0.666897 0.143546 0.522657 1\n Al Al8 1 0.334747 0.767832 0.562676 1\n Al Al9 1 0.996195 0.282014 0.725595 1\n Al Al10 1 0.001251 0.393637 0.603862 1\n Al Al11 1 0.667784 0.015722 0.648708 1\n Al Al12 1 0.331271 0.649565 0.687896 1\n", "surface_energy": 0.960247229606394, "surface_energy_EV_PER_ANG2": 0.059933920741319174, "tasks": { "OUC": 2298, "slab": 2582 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.83372618\n_cell_length_b 4.92676046\n_cell_length_c 33.30398470\n_cell_angle_alpha 86.23497450\n_cell_angle_beta 87.56170967\n_cell_angle_gamma 73.28656308\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al\n_chemical_formula_sum Al18\n_cell_volume 444.220436168\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.037037 0.444444 0.481481 1\n Al Al2 1 0.481481 0.777778 0.259259 1\n Al Al3 1 0.259259 0.111111 0.370370 1\n Al Al4 1 0.962963 0.888889 0.185185 1\n Al Al5 1 0.740741 0.222222 0.296296 1\n Al Al6 1 0.518519 0.555555 0.407407 1\n Al Al7 1 0.222222 0.333333 0.222222 1\n Al Al8 1 0.000000 0.666667 0.333333 1\n Al Al9 1 0.777778 0.000000 0.444444 1\n Al Al10 1 0.370370 0.444444 0.814815 1\n Al Al11 1 0.814815 0.777778 0.592593 1\n Al Al12 1 0.592593 0.111111 0.703704 1\n Al Al13 1 0.296296 0.888889 0.518518 1\n Al Al14 1 0.074074 0.222222 0.629630 1\n Al Al15 1 0.851852 0.555555 0.740741 1\n Al Al16 1 0.555555 0.333333 0.555556 1\n Al Al17 1 0.333333 0.666667 0.666667 1\n Al Al18 1 0.111111 0.000000 0.777778 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.83372618\n_cell_length_b 4.92676046\n_cell_length_c 33.30398470\n_cell_angle_alpha 86.23497450\n_cell_angle_beta 87.56170967\n_cell_angle_gamma 73.28656308\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al\n_chemical_formula_sum Al18\n_cell_volume 444.220436168\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.037424 0.443523 0.481628 1\n Al Al2 1 0.481492 0.776312 0.260703 1\n Al Al3 1 0.258284 0.113496 0.369935 1\n Al Al4 1 0.964071 0.884364 0.187493 1\n Al Al5 1 0.739204 0.226090 0.295501 1\n Al Al6 1 0.518794 0.554583 0.407828 1\n Al Al7 1 0.223420 0.333389 0.219769 1\n Al Al8 1 0.998395 0.669055 0.334154 1\n Al Al9 1 0.778518 0.998669 0.444295 1\n Al Al10 1 0.369262 0.448969 0.812507 1\n Al Al11 1 0.814540 0.778750 0.592172 1\n Al Al12 1 0.594130 0.107243 0.704499 1\n Al Al13 1 0.295909 0.889810 0.518371 1\n Al Al14 1 0.075049 0.219837 0.630065 1\n Al Al15 1 0.851841 0.557021 0.739297 1\n Al Al16 1 0.554815 0.334664 0.555705 1\n Al Al17 1 0.334938 0.664279 0.665846 1\n Al Al18 1 0.109913 0.999944 0.780231 1\n", "surface_energy": 0.9764623917724797, "surface_energy_EV_PER_ANG2": 0.060945991606098635, "tasks": { "OUC": 2299, "slab": 2585 } }, { "area_fraction": 0.7603414348422944, "initial_structure": "# generated using pymatgen\ndata_Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.85891474\n_cell_length_b 2.85891474\n_cell_length_c 27.96480206\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al\n_chemical_formula_sum Al6\n_cell_volume 197.945115362\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.333334 0.666668 0.083333 1\n Al Al2 1 0.000000 0.000000 0.000000 1\n Al Al3 1 0.666666 0.333332 0.166667 1\n Al Al4 1 0.333334 0.666668 0.333333 1\n Al Al5 1 0.000000 0.000000 0.250000 1\n Al Al6 1 0.666666 0.333332 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.85891474\n_cell_length_b 2.85891474\n_cell_length_c 27.96480206\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al\n_chemical_formula_sum Al6\n_cell_volume 197.945115362\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.333334 0.666668 0.082780 1\n Al Al2 1 0.000000 0.000000 0.998580 1\n Al Al3 1 0.666666 0.333332 0.165997 1\n Al Al4 1 0.333334 0.666668 0.333886 1\n Al Al5 1 0.000000 0.000000 0.250670 1\n Al Al6 1 0.666666 0.333332 0.418087 1\n", "surface_energy": 0.7952660804906638, "surface_energy_EV_PER_ANG2": 0.049636606872507476, "tasks": { "OUC": 499, "slab": 579 } } ], "weighted_surface_energy": 0.8252832247965244, "weighted_surface_energy_EV_PER_ANG2": 0.051510129744784465 }, { "e_above_hull": 0, "material_id": "mp-90", "polymorph": 0, "pretty_formula": "Cr", "shape_factor": 4.944581127729116, "spacegroup": { "number": 229, "symbol": "Im-3m" }, "surface_anisotropy": 0.037220100871713395, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.84502600\n_cell_length_b 10.25727142\n_cell_length_c 24.13342575\n_cell_angle_alpha 78.69290419\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr30\n_cell_volume 690.597007086\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.000000 0.400000 0.375000 1\n Cr Cr2 1 0.000000 0.400000 0.541667 1\n Cr Cr3 1 0.000000 0.400000 0.708333 1\n Cr Cr4 1 0.000000 0.200000 0.308333 1\n Cr Cr5 1 0.000000 0.200000 0.475000 1\n Cr Cr6 1 0.000000 0.200000 0.641667 1\n Cr Cr7 1 0.000000 0.000000 0.741667 1\n Cr Cr8 1 0.000000 0.000000 0.408333 1\n Cr Cr9 1 0.000000 0.000000 0.575000 1\n Cr Cr10 1 0.000000 0.800000 0.341667 1\n Cr Cr11 1 0.000000 0.800000 0.508333 1\n Cr Cr12 1 0.000000 0.800000 0.675000 1\n Cr Cr13 1 0.000000 0.600000 0.275000 1\n Cr Cr14 1 0.000000 0.600000 0.441667 1\n Cr Cr15 1 0.000000 0.600000 0.608333 1\n Cr Cr16 1 0.500000 0.400000 0.291667 1\n Cr Cr17 1 0.500000 0.400000 0.458333 1\n Cr Cr18 1 0.500000 0.400000 0.625000 1\n Cr Cr19 1 0.500000 0.200000 0.391667 1\n Cr Cr20 1 0.500000 0.200000 0.558333 1\n Cr Cr21 1 0.500000 0.200000 0.725000 1\n Cr Cr22 1 0.500000 0.000000 0.325000 1\n Cr Cr23 1 0.500000 0.000000 0.491667 1\n Cr Cr24 1 0.500000 0.000000 0.658333 1\n Cr Cr25 1 0.500000 0.800000 0.258333 1\n Cr Cr26 1 0.500000 0.800000 0.425000 1\n Cr Cr27 1 0.500000 0.800000 0.591667 1\n Cr Cr28 1 0.500000 0.600000 0.358333 1\n Cr Cr29 1 0.500000 0.600000 0.525000 1\n Cr Cr30 1 0.500000 0.600000 0.691667 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.84502600\n_cell_length_b 10.25727142\n_cell_length_c 24.13342575\n_cell_angle_alpha 78.69290419\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr30\n_cell_volume 690.597007086\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.000000 0.399949 0.373623 1\n Cr Cr2 1 0.000000 0.400741 0.541491 1\n Cr Cr3 1 0.000000 0.400172 0.705870 1\n Cr Cr4 1 0.000000 0.201421 0.309261 1\n Cr Cr5 1 0.000000 0.199682 0.474591 1\n Cr Cr6 1 0.000000 0.201456 0.640645 1\n Cr Cr7 1 0.000000 0.015036 0.735929 1\n Cr Cr8 1 0.000000 0.000302 0.406426 1\n Cr Cr9 1 0.000000 0.000133 0.575278 1\n Cr Cr10 1 0.000000 0.802790 0.339707 1\n Cr Cr11 1 0.000000 0.801180 0.508162 1\n Cr Cr12 1 0.000000 0.795778 0.675795 1\n Cr Cr13 1 0.000000 0.604544 0.276607 1\n Cr Cr14 1 0.000000 0.599869 0.441653 1\n Cr Cr15 1 0.000000 0.601198 0.608800 1\n Cr Cr16 1 0.500000 0.399828 0.294130 1\n Cr Cr17 1 0.500000 0.399259 0.458509 1\n Cr Cr18 1 0.500000 0.400051 0.626377 1\n Cr Cr19 1 0.500000 0.198802 0.391200 1\n Cr Cr20 1 0.500000 0.200131 0.558347 1\n Cr Cr21 1 0.500000 0.195456 0.723393 1\n Cr Cr22 1 0.500000 0.004222 0.324205 1\n Cr Cr23 1 0.500000 0.998820 0.491838 1\n Cr Cr24 1 0.500000 0.997210 0.660293 1\n Cr Cr25 1 0.500000 0.784964 0.264071 1\n Cr Cr26 1 0.500000 0.799867 0.424722 1\n Cr Cr27 1 0.500000 0.799698 0.593574 1\n Cr Cr28 1 0.500000 0.598544 0.359355 1\n Cr Cr29 1 0.500000 0.600318 0.525409 1\n Cr Cr30 1 0.500000 0.598579 0.690739 1\n", "surface_energy": 3.450524426334665, "surface_energy_EV_PER_ANG2": 0.21536480513325357, "tasks": { "OUC": 2308, "slab": 2693 } }, { "area_fraction": 0.40410940438430687, "initial_structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46363558\n_cell_length_b 2.46363558\n_cell_length_c 24.13849570\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.47046108\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr6\n_cell_volume 138.130286283\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.500000 0.500000 0.916667 1\n Cr Cr2 1 0.000000 0.000000 0.000000 1\n Cr Cr3 1 0.500000 0.500000 0.750000 1\n Cr Cr4 1 0.000000 0.000000 0.833333 1\n Cr Cr5 1 0.500000 0.500000 0.583333 1\n Cr Cr6 1 0.000000 0.000000 0.666667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46363558\n_cell_length_b 2.46363558\n_cell_length_c 24.13849570\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.47046108\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr6\n_cell_volume 138.130286283\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.500000 0.500000 0.917781 1\n Cr Cr2 1 0.000000 0.000000 0.997964 1\n Cr Cr3 1 0.500000 0.500000 0.749790 1\n Cr Cr4 1 0.000000 0.000000 0.833543 1\n Cr Cr5 1 0.500000 0.500000 0.585369 1\n Cr Cr6 1 0.000000 0.000000 0.665553 1\n", "surface_energy": 3.2013352464252387, "surface_energy_EV_PER_ANG2": 0.19981163913827568, "tasks": { "OUC": 451, "slab": 599 } }, { "area_fraction": 0.10690804176323698, "initial_structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.84497200\n_cell_length_b 4.71791384\n_cell_length_c 26.98981562\n_cell_angle_alpha 89.99947451\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.54816440\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr18\n_cell_volume 345.407802097\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.416667 0.833334 0.250000 1\n Cr Cr2 1 0.116666 0.233333 0.216667 1\n Cr Cr3 1 0.716667 0.433333 0.283333 1\n Cr Cr4 1 0.316667 0.633334 0.350000 1\n Cr Cr5 1 0.016666 0.033333 0.316667 1\n Cr Cr6 1 0.616667 0.233333 0.383333 1\n Cr Cr7 1 0.216667 0.433334 0.450000 1\n Cr Cr8 1 0.916666 0.833333 0.416667 1\n Cr Cr9 1 0.516667 0.033333 0.483333 1\n Cr Cr10 1 0.116667 0.233334 0.550000 1\n Cr Cr11 1 0.816666 0.633333 0.516667 1\n Cr Cr12 1 0.416667 0.833333 0.583333 1\n Cr Cr13 1 0.016667 0.033334 0.650000 1\n Cr Cr14 1 0.716666 0.433333 0.616667 1\n Cr Cr15 1 0.316667 0.633333 0.683333 1\n Cr Cr16 1 0.916667 0.833334 0.750000 1\n Cr Cr17 1 0.616666 0.233333 0.716667 1\n Cr Cr18 1 0.216667 0.433333 0.783333 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.84497200\n_cell_length_b 4.71791384\n_cell_length_c 26.98981562\n_cell_angle_alpha 89.99947451\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.54816440\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr18\n_cell_volume 345.407802097\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.424527 0.848663 0.248273 1\n Cr Cr2 1 0.108772 0.217986 0.221950 1\n Cr Cr3 1 0.717883 0.435679 0.281704 1\n Cr Cr4 1 0.315016 0.630535 0.348847 1\n Cr Cr5 1 0.016023 0.032032 0.316374 1\n Cr Cr6 1 0.615990 0.232184 0.382938 1\n Cr Cr7 1 0.217054 0.434211 0.449651 1\n Cr Cr8 1 0.917221 0.834057 0.416147 1\n Cr Cr9 1 0.516881 0.033721 0.483417 1\n Cr Cr10 1 0.116280 0.232457 0.550349 1\n Cr Cr11 1 0.816452 0.632945 0.516583 1\n Cr Cr12 1 0.416112 0.832609 0.583853 1\n Cr Cr13 1 0.018318 0.036133 0.651153 1\n Cr Cr14 1 0.717343 0.434482 0.617062 1\n Cr Cr15 1 0.317310 0.634634 0.683626 1\n Cr Cr16 1 0.908807 0.818005 0.751727 1\n Cr Cr17 1 0.615450 0.230987 0.718296 1\n Cr Cr18 1 0.224561 0.448680 0.778050 1\n", "surface_energy": 3.5229562310782323, "surface_energy_EV_PER_ANG2": 0.2198856430079237, "tasks": { "OUC": 2293, "slab": 2598 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.84536000\n_cell_length_b 6.36056781\n_cell_length_c 25.44227214\n_cell_angle_alpha 89.99999597\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr20\n_cell_volume 460.45691831\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.000000 0.600000 0.200000 1\n Cr Cr2 1 0.000000 0.200000 0.150000 1\n Cr Cr3 1 0.000000 0.800000 0.100000 1\n Cr Cr4 1 0.000000 0.400000 0.050000 1\n Cr Cr5 1 0.000000 0.000000 0.000000 1\n Cr Cr6 1 0.500000 0.500000 0.125000 1\n Cr Cr7 1 0.500000 0.100000 0.075000 1\n Cr Cr8 1 0.500000 0.700000 0.025000 1\n Cr Cr9 1 0.500000 0.300000 0.225000 1\n Cr Cr10 1 0.500000 0.900000 0.175000 1\n Cr Cr11 1 0.000000 0.600000 0.450000 1\n Cr Cr12 1 0.000000 0.200000 0.400000 1\n Cr Cr13 1 0.000000 0.800000 0.350000 1\n Cr Cr14 1 0.000000 0.400000 0.300000 1\n Cr Cr15 1 0.000000 0.000000 0.250000 1\n Cr Cr16 1 0.500000 0.500000 0.375000 1\n Cr Cr17 1 0.500000 0.100000 0.325000 1\n Cr Cr18 1 0.500000 0.700000 0.275000 1\n Cr Cr19 1 0.500000 0.300000 0.475000 1\n Cr Cr20 1 0.500000 0.900000 0.425000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.84536000\n_cell_length_b 6.36056781\n_cell_length_c 25.44227214\n_cell_angle_alpha 89.99999597\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr20\n_cell_volume 460.45691831\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.000000 0.598780 0.200065 1\n Cr Cr2 1 0.000000 0.197528 0.150084 1\n Cr Cr3 1 0.000000 0.797619 0.100778 1\n Cr Cr4 1 0.000000 0.406580 0.049911 1\n Cr Cr5 1 0.000000 0.985324 0.005857 1\n Cr Cr6 1 0.500000 0.497294 0.123301 1\n Cr Cr7 1 0.500000 0.100541 0.073123 1\n Cr Cr8 1 0.500000 0.709147 0.025781 1\n Cr Cr9 1 0.500000 0.300851 0.224364 1\n Cr Cr10 1 0.500000 0.899019 0.174704 1\n Cr Cr11 1 0.000000 0.590853 0.449219 1\n Cr Cr12 1 0.000000 0.199459 0.401877 1\n Cr Cr13 1 0.000000 0.802706 0.351699 1\n Cr Cr14 1 0.000000 0.400981 0.300296 1\n Cr Cr15 1 0.000000 0.999149 0.250636 1\n Cr Cr16 1 0.500000 0.502381 0.374222 1\n Cr Cr17 1 0.500000 0.102472 0.324916 1\n Cr Cr18 1 0.500000 0.701220 0.274935 1\n Cr Cr19 1 0.500000 0.314676 0.469143 1\n Cr Cr20 1 0.500000 0.893420 0.425089 1\n", "surface_energy": 3.539193772123512, "surface_energy_EV_PER_ANG2": 0.22089911065254333, "tasks": { "OUC": 450, "slab": 605 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02321980\n_cell_length_b 4.71796932\n_cell_length_c 29.11533905\n_cell_angle_alpha 90.83873136\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr24\n_cell_volume 552.591486986\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.500000 0.510417 0.739583 1\n Cr Cr2 1 0.500000 0.677083 0.572917 1\n Cr Cr3 1 0.500000 0.843750 0.406250 1\n Cr Cr4 1 0.500000 0.052083 0.697917 1\n Cr Cr5 1 0.500000 0.218750 0.531250 1\n Cr Cr6 1 0.500000 0.385417 0.364583 1\n Cr Cr7 1 0.000000 0.781250 0.718750 1\n Cr Cr8 1 0.000000 0.947917 0.552083 1\n Cr Cr9 1 0.000000 0.114583 0.385417 1\n Cr Cr10 1 0.000000 0.322917 0.677083 1\n Cr Cr11 1 0.000000 0.489583 0.510417 1\n Cr Cr12 1 0.000000 0.656250 0.343750 1\n Cr Cr13 1 0.000000 0.864583 0.635417 1\n Cr Cr14 1 0.000000 0.031250 0.468750 1\n Cr Cr15 1 0.000000 0.197917 0.302083 1\n Cr Cr16 1 0.000000 0.739583 0.260417 1\n Cr Cr17 1 0.000000 0.406250 0.593750 1\n Cr Cr18 1 0.000000 0.572917 0.427083 1\n Cr Cr19 1 0.500000 0.593750 0.656250 1\n Cr Cr20 1 0.500000 0.760417 0.489583 1\n Cr Cr21 1 0.500000 0.927083 0.322917 1\n Cr Cr22 1 0.500000 0.135417 0.614583 1\n Cr Cr23 1 0.500000 0.302083 0.447917 1\n Cr Cr24 1 0.500000 0.468750 0.281250 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02321980\n_cell_length_b 4.71796932\n_cell_length_c 29.11533905\n_cell_angle_alpha 90.83873136\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr24\n_cell_volume 552.591486986\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.500000 0.514475 0.733275 1\n Cr Cr2 1 0.500000 0.677360 0.572724 1\n Cr Cr3 1 0.500000 0.844926 0.405314 1\n Cr Cr4 1 0.500000 0.056562 0.697492 1\n Cr Cr5 1 0.500000 0.221195 0.531171 1\n Cr Cr6 1 0.500000 0.391279 0.362720 1\n Cr Cr7 1 0.000000 0.781871 0.716418 1\n Cr Cr8 1 0.000000 0.949131 0.552323 1\n Cr Cr9 1 0.000000 0.113591 0.384092 1\n Cr Cr10 1 0.000000 0.317780 0.680867 1\n Cr Cr11 1 0.000000 0.488868 0.510174 1\n Cr Cr12 1 0.000000 0.656024 0.341805 1\n Cr Cr13 1 0.000000 0.858721 0.637280 1\n Cr Cr14 1 0.000000 0.028805 0.468829 1\n Cr Cr15 1 0.000000 0.193438 0.302508 1\n Cr Cr16 1 0.000000 0.735525 0.266725 1\n Cr Cr17 1 0.000000 0.405074 0.594686 1\n Cr Cr18 1 0.000000 0.572640 0.427276 1\n Cr Cr19 1 0.500000 0.593976 0.658195 1\n Cr Cr20 1 0.500000 0.761132 0.489826 1\n Cr Cr21 1 0.500000 0.932220 0.319133 1\n Cr Cr22 1 0.500000 0.136409 0.615908 1\n Cr Cr23 1 0.500000 0.300869 0.447677 1\n Cr Cr24 1 0.500000 0.468129 0.283582 1\n", "surface_energy": 3.477415287102447, "surface_energy_EV_PER_ANG2": 0.2170432007257956, "tasks": { "OUC": 2369, "slab": 2591 } }, { "area_fraction": 0.009540530091577315, "initial_structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.84472900\n_cell_length_b 2.84472900\n_cell_length_c 22.75782900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr8\n_cell_volume 184.167346198\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.000000 0.000000 0.000000 1\n Cr Cr2 1 0.500000 0.500000 0.062500 1\n Cr Cr3 1 0.000000 0.000000 0.125000 1\n Cr Cr4 1 0.500000 0.500000 0.187500 1\n Cr Cr5 1 0.000000 0.000000 0.250000 1\n Cr Cr6 1 0.500000 0.500000 0.312500 1\n Cr Cr7 1 0.000000 0.000000 0.375000 1\n Cr Cr8 1 0.500000 0.500000 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.84472900\n_cell_length_b 2.84472900\n_cell_length_c 22.75782900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr8\n_cell_volume 184.167346198\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.000000 0.000000 0.005097 1\n Cr Cr2 1 0.500000 0.500000 0.060262 1\n Cr Cr3 1 0.000000 0.000000 0.126265 1\n Cr Cr4 1 0.500000 0.500000 0.186375 1\n Cr Cr5 1 0.000000 0.000000 0.251125 1\n Cr Cr6 1 0.500000 0.500000 0.311235 1\n Cr Cr7 1 0.000000 0.000000 0.377238 1\n Cr Cr8 1 0.500000 0.500000 0.432403 1\n", "surface_energy": 3.632293986529643, "surface_energy_EV_PER_ANG2": 0.22670996925143153, "tasks": { "OUC": 447, "slab": 597 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.35948395\n_cell_length_b 6.35948395\n_cell_length_c 27.87799312\n_cell_angle_alpha 90.00672516\n_cell_angle_beta 90.00673252\n_cell_angle_gamma 78.48981653\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr48\n_cell_volume 1104.79639352\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.500000 0.500000 0.000000 1\n Cr Cr2 1 0.416667 0.916667 0.041667 1\n Cr Cr3 1 0.916667 0.416667 0.041667 1\n Cr Cr4 1 0.833333 0.833333 0.083333 1\n Cr Cr5 1 0.000000 0.000000 0.250000 1\n Cr Cr6 1 0.333333 0.333333 0.083333 1\n Cr Cr7 1 0.250000 0.750000 0.125000 1\n Cr Cr8 1 0.750000 0.250000 0.125000 1\n Cr Cr9 1 0.666667 0.666667 0.166667 1\n Cr Cr10 1 0.166667 0.166667 0.166667 1\n Cr Cr11 1 0.083333 0.583333 0.208333 1\n Cr Cr12 1 0.583333 0.083333 0.208333 1\n Cr Cr13 1 0.583333 0.583333 0.083333 1\n Cr Cr14 1 0.500000 0.000000 0.125000 1\n Cr Cr15 1 0.000000 0.500000 0.125000 1\n Cr Cr16 1 0.916667 0.916667 0.166667 1\n Cr Cr17 1 0.083333 0.083333 0.083333 1\n Cr Cr18 1 0.416667 0.416667 0.166667 1\n Cr Cr19 1 0.333333 0.833333 0.208333 1\n Cr Cr20 1 0.833333 0.333333 0.208333 1\n Cr Cr21 1 0.750000 0.750000 0.000000 1\n Cr Cr22 1 0.250000 0.250000 0.250000 1\n Cr Cr23 1 0.166667 0.666667 0.041667 1\n Cr Cr24 1 0.666667 0.166667 0.041667 1\n Cr Cr25 1 0.500000 0.500000 0.250000 1\n Cr Cr26 1 0.416667 0.916667 0.291667 1\n Cr Cr27 1 0.916667 0.416667 0.291667 1\n Cr Cr28 1 0.833333 0.833333 0.333333 1\n Cr Cr29 1 0.000000 0.000000 0.500000 1\n Cr Cr30 1 0.333333 0.333333 0.333333 1\n Cr Cr31 1 0.250000 0.750000 0.375000 1\n Cr Cr32 1 0.750000 0.250000 0.375000 1\n Cr Cr33 1 0.666667 0.666667 0.416667 1\n Cr Cr34 1 0.166667 0.166667 0.416667 1\n Cr Cr35 1 0.083333 0.583333 0.458333 1\n Cr Cr36 1 0.583333 0.083333 0.458333 1\n Cr Cr37 1 0.583333 0.583333 0.333333 1\n Cr Cr38 1 0.500000 0.000000 0.375000 1\n Cr Cr39 1 0.000000 0.500000 0.375000 1\n Cr Cr40 1 0.916667 0.916667 0.416667 1\n Cr Cr41 1 0.083333 0.083333 0.333333 1\n Cr Cr42 1 0.416667 0.416667 0.416667 1\n Cr Cr43 1 0.333333 0.833333 0.458333 1\n Cr Cr44 1 0.833333 0.333333 0.458333 1\n Cr Cr45 1 0.750000 0.750000 0.250000 1\n Cr Cr46 1 0.250000 0.250000 0.500000 1\n Cr Cr47 1 0.166667 0.666667 0.291667 1\n Cr Cr48 1 0.666667 0.166667 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.35948395\n_cell_length_b 6.35948395\n_cell_length_c 27.87799312\n_cell_angle_alpha 90.00672516\n_cell_angle_beta 90.00673252\n_cell_angle_gamma 78.48981653\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr48\n_cell_volume 1104.79639352\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.489299 0.489299 0.999808 1\n Cr Cr2 1 0.413418 0.926927 0.039484 1\n Cr Cr3 1 0.926927 0.413418 0.039484 1\n Cr Cr4 1 0.832535 0.832535 0.081871 1\n Cr Cr5 1 0.000176 0.000176 0.249880 1\n Cr Cr6 1 0.332246 0.332246 0.080842 1\n Cr Cr7 1 0.249314 0.749951 0.123984 1\n Cr Cr8 1 0.749951 0.249314 0.123984 1\n Cr Cr9 1 0.666042 0.666042 0.166370 1\n Cr Cr10 1 0.166661 0.166661 0.166102 1\n Cr Cr11 1 0.083622 0.583024 0.208224 1\n Cr Cr12 1 0.583024 0.083622 0.208224 1\n Cr Cr13 1 0.583215 0.583215 0.081821 1\n Cr Cr14 1 0.499080 0.998477 0.123975 1\n Cr Cr15 1 0.998477 0.499080 0.123975 1\n Cr Cr16 1 0.915678 0.915678 0.166438 1\n Cr Cr17 1 0.085424 0.085424 0.081864 1\n Cr Cr18 1 0.416288 0.416288 0.166037 1\n Cr Cr19 1 0.333336 0.833301 0.208166 1\n Cr Cr20 1 0.833301 0.333336 0.208166 1\n Cr Cr21 1 0.747466 0.747466 0.001258 1\n Cr Cr22 1 0.250254 0.250254 0.249934 1\n Cr Cr23 1 0.171603 0.669731 0.041891 1\n Cr Cr24 1 0.669731 0.171603 0.041891 1\n Cr Cr25 1 0.499746 0.499746 0.250066 1\n Cr Cr26 1 0.416664 0.916699 0.291834 1\n Cr Cr27 1 0.916699 0.416664 0.291834 1\n Cr Cr28 1 0.834322 0.834322 0.333562 1\n Cr Cr29 1 0.002534 0.002534 0.498742 1\n Cr Cr30 1 0.333712 0.333712 0.333963 1\n Cr Cr31 1 0.250920 0.751523 0.376025 1\n Cr Cr32 1 0.751523 0.250920 0.376025 1\n Cr Cr33 1 0.664576 0.664576 0.418136 1\n Cr Cr34 1 0.166785 0.166785 0.418179 1\n Cr Cr35 1 0.080269 0.578397 0.458109 1\n Cr Cr36 1 0.578397 0.080269 0.458109 1\n Cr Cr37 1 0.583339 0.583339 0.333898 1\n Cr Cr38 1 0.500686 0.000049 0.376016 1\n Cr Cr39 1 0.000049 0.500686 0.376016 1\n Cr Cr40 1 0.917465 0.917465 0.418129 1\n Cr Cr41 1 0.083958 0.083958 0.333630 1\n Cr Cr42 1 0.417754 0.417754 0.419158 1\n Cr Cr43 1 0.336582 0.823073 0.460516 1\n Cr Cr44 1 0.823073 0.336582 0.460516 1\n Cr Cr45 1 0.749824 0.749824 0.250120 1\n Cr Cr46 1 0.260701 0.260701 0.500192 1\n Cr Cr47 1 0.166976 0.666378 0.291776 1\n Cr Cr48 1 0.666378 0.166976 0.291776 1\n", "surface_energy": 3.523482563777003, "surface_energy_EV_PER_ANG2": 0.21991849411259662, "tasks": { "OUC": 466, "slab": 620 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02381166\n_cell_length_b 8.99418870\n_cell_length_c 24.14286783\n_cell_angle_alpha 102.91634532\n_cell_angle_beta 89.99764263\n_cell_angle_gamma 77.08366123\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr36\n_cell_volume 828.945029245\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.833340 0.333329 0.270832 1\n Cr Cr2 1 0.666660 0.666672 0.298612 1\n Cr Cr3 1 0.000000 0.999999 0.409722 1\n Cr Cr4 1 0.500000 0.999999 0.326389 1\n Cr Cr5 1 0.333340 0.333329 0.354166 1\n Cr Cr6 1 0.166660 0.666672 0.381946 1\n Cr Cr7 1 0.750000 0.499999 0.368055 1\n Cr Cr8 1 0.583340 0.833329 0.395832 1\n Cr Cr9 1 0.916660 0.166671 0.340279 1\n Cr Cr10 1 0.416660 0.166671 0.256946 1\n Cr Cr11 1 0.250000 0.499999 0.284722 1\n Cr Cr12 1 0.083340 0.833329 0.312499 1\n Cr Cr13 1 0.833340 0.333329 0.437499 1\n Cr Cr14 1 0.666660 0.666672 0.465279 1\n Cr Cr15 1 0.000000 0.999999 0.576389 1\n Cr Cr16 1 0.500000 0.999999 0.493055 1\n Cr Cr17 1 0.333340 0.333329 0.520832 1\n Cr Cr18 1 0.166660 0.666672 0.548612 1\n Cr Cr19 1 0.750000 0.499999 0.534722 1\n Cr Cr20 1 0.583340 0.833329 0.562499 1\n Cr Cr21 1 0.916660 0.166671 0.506946 1\n Cr Cr22 1 0.416660 0.166671 0.423612 1\n Cr Cr23 1 0.250000 0.499999 0.451389 1\n Cr Cr24 1 0.083340 0.833329 0.479166 1\n Cr Cr25 1 0.833340 0.333329 0.604166 1\n Cr Cr26 1 0.666660 0.666672 0.631946 1\n Cr Cr27 1 0.000000 0.999999 0.743055 1\n Cr Cr28 1 0.500000 0.999999 0.659722 1\n Cr Cr29 1 0.333340 0.333329 0.687499 1\n Cr Cr30 1 0.166660 0.666672 0.715279 1\n Cr Cr31 1 0.750000 0.499999 0.701389 1\n Cr Cr32 1 0.583340 0.833329 0.729166 1\n Cr Cr33 1 0.916660 0.166671 0.673612 1\n Cr Cr34 1 0.416660 0.166671 0.590279 1\n Cr Cr35 1 0.250000 0.499999 0.618055 1\n Cr Cr36 1 0.083340 0.833329 0.645832 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02381166\n_cell_length_b 8.99418870\n_cell_length_c 24.14286783\n_cell_angle_alpha 102.91634532\n_cell_angle_beta 89.99764263\n_cell_angle_gamma 77.08366123\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr36\n_cell_volume 828.945029245\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.830886 0.338240 0.275881 1\n Cr Cr2 1 0.665941 0.668048 0.300586 1\n Cr Cr3 1 0.001515 0.996980 0.408451 1\n Cr Cr4 1 0.500479 0.998950 0.326561 1\n Cr Cr5 1 0.335114 0.329770 0.352434 1\n Cr Cr6 1 0.167337 0.665338 0.380931 1\n Cr Cr7 1 0.751622 0.496741 0.366580 1\n Cr Cr8 1 0.584643 0.830863 0.394767 1\n Cr Cr9 1 0.919596 0.160826 0.337019 1\n Cr Cr10 1 0.411033 0.177997 0.264730 1\n Cr Cr11 1 0.247213 0.505680 0.287567 1\n Cr Cr12 1 0.081841 0.836273 0.313396 1\n Cr Cr13 1 0.833970 0.332102 0.437286 1\n Cr Cr14 1 0.666372 0.667149 0.465362 1\n Cr Cr15 1 0.998855 0.002178 0.577146 1\n Cr Cr16 1 0.499855 0.000257 0.493441 1\n Cr Cr17 1 0.333520 0.332990 0.521017 1\n Cr Cr18 1 0.166868 0.666135 0.548313 1\n Cr Cr19 1 0.750228 0.499532 0.534638 1\n Cr Cr20 1 0.582721 0.834552 0.562710 1\n Cr Cr21 1 0.916849 0.166406 0.506553 1\n Cr Cr22 1 0.417865 0.164473 0.422852 1\n Cr Cr23 1 0.249772 0.500531 0.451681 1\n Cr Cr24 1 0.083189 0.833655 0.478979 1\n Cr Cr25 1 0.832046 0.335783 0.605230 1\n Cr Cr26 1 0.664975 0.669943 0.633426 1\n Cr Cr27 1 0.005578 0.988682 0.735273 1\n Cr Cr28 1 0.497100 0.005824 0.662979 1\n Cr Cr29 1 0.334826 0.330387 0.686607 1\n Cr Cr30 1 0.169513 0.660978 0.712446 1\n Cr Cr31 1 0.750648 0.498642 0.699419 1\n Cr Cr32 1 0.585805 0.828443 0.724120 1\n Cr Cr33 1 0.916197 0.167718 0.673432 1\n Cr Cr34 1 0.415156 0.169676 0.591544 1\n Cr Cr35 1 0.249308 0.501341 0.619073 1\n Cr Cr36 1 0.081566 0.836909 0.647569 1\n", "surface_energy": 3.46320249637996, "surface_energy_EV_PER_ANG2": 0.2161561080621452, "tasks": { "OUC": 2635, "slab": 2718 } }, { "area_fraction": 0.02426518458333092, "initial_structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46382150\n_cell_length_b 6.20022752\n_cell_length_c 27.39972890\n_cell_angle_alpha 87.96572046\n_cell_angle_beta 88.29476358\n_cell_angle_gamma 82.38671938\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr18\n_cell_volume 414.481388045\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.888889 0.486111 0.513889 1\n Cr Cr2 1 0.555556 0.319444 0.680556 1\n Cr Cr3 1 0.222222 0.402778 0.597222 1\n Cr Cr4 1 0.111110 0.597221 0.736111 1\n Cr Cr5 1 0.777777 0.680554 0.652778 1\n Cr Cr6 1 0.444444 0.763887 0.569445 1\n Cr Cr7 1 0.333334 0.958335 0.708333 1\n Cr Cr8 1 0.000001 0.041668 0.625000 1\n Cr Cr9 1 0.666667 0.125002 0.541667 1\n Cr Cr10 1 0.888889 0.736111 0.263889 1\n Cr Cr11 1 0.555556 0.569444 0.430556 1\n Cr Cr12 1 0.222222 0.652778 0.347222 1\n Cr Cr13 1 0.111110 0.847221 0.486111 1\n Cr Cr14 1 0.777777 0.930554 0.402778 1\n Cr Cr15 1 0.444444 0.013887 0.319445 1\n Cr Cr16 1 0.333334 0.208335 0.458333 1\n Cr Cr17 1 0.000001 0.291668 0.375000 1\n Cr Cr18 1 0.666667 0.375002 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.46382150\n_cell_length_b 6.20022752\n_cell_length_c 27.39972890\n_cell_angle_alpha 87.96572046\n_cell_angle_beta 88.29476358\n_cell_angle_gamma 82.38671938\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr18\n_cell_volume 414.481388045\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.886492 0.485867 0.513699 1\n Cr Cr2 1 0.556473 0.316213 0.682776 1\n Cr Cr3 1 0.231310 0.402552 0.598100 1\n Cr Cr4 1 0.096359 0.599916 0.730517 1\n Cr Cr5 1 0.794227 0.678703 0.654524 1\n Cr Cr6 1 0.443175 0.764618 0.569279 1\n Cr Cr7 1 0.316083 0.962355 0.706907 1\n Cr Cr8 1 0.012845 0.040202 0.626448 1\n Cr Cr9 1 0.665430 0.126438 0.541615 1\n Cr Cr10 1 0.903677 0.733377 0.269478 1\n Cr Cr11 1 0.556829 0.568718 0.430720 1\n Cr Cr12 1 0.205699 0.654615 0.345473 1\n Cr Cr13 1 0.113465 0.847510 0.486313 1\n Cr Cr14 1 0.768649 0.930763 0.401906 1\n Cr Cr15 1 0.443586 0.017101 0.317230 1\n Cr Cr16 1 0.334588 0.206901 0.458387 1\n Cr Cr17 1 0.987184 0.293141 0.373549 1\n Cr Cr18 1 0.683928 0.371008 0.293080 1\n", "surface_energy": 3.447227446477036, "surface_energy_EV_PER_ANG2": 0.21515902382675206, "tasks": { "OUC": 2408, "slab": 2596 } }, { "area_fraction": 0.2205205186164949, "initial_structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02358397\n_cell_length_b 6.35902684\n_cell_length_c 34.13582339\n_cell_angle_alpha 90.00062096\n_cell_angle_beta 89.99392979\n_cell_angle_gamma 71.55097420\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr36\n_cell_volume 828.513862988\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.777764 0.444448 0.027777 1\n Cr Cr2 1 0.555560 0.888886 0.055555 1\n Cr Cr3 1 0.000000 0.000000 0.250000 1\n Cr Cr4 1 0.333333 0.333327 0.083333 1\n Cr Cr5 1 0.111118 0.777784 0.111110 1\n Cr Cr6 1 0.888882 0.222215 0.138890 1\n Cr Cr7 1 0.666667 0.666673 0.166667 1\n Cr Cr8 1 0.444440 0.111114 0.194445 1\n Cr Cr9 1 0.222236 0.555551 0.222222 1\n Cr Cr10 1 0.722236 0.555551 0.097222 1\n Cr Cr11 1 0.500000 0.000000 0.125000 1\n Cr Cr12 1 0.944439 0.111114 0.069445 1\n Cr Cr13 1 0.277764 0.444449 0.152778 1\n Cr Cr14 1 0.055561 0.888886 0.180555 1\n Cr Cr15 1 0.833333 0.333327 0.208333 1\n Cr Cr16 1 0.611118 0.777784 0.236110 1\n Cr Cr17 1 0.388882 0.222216 0.013890 1\n Cr Cr18 1 0.166668 0.666673 0.041667 1\n Cr Cr19 1 0.777764 0.444448 0.277777 1\n Cr Cr20 1 0.555560 0.888886 0.305555 1\n Cr Cr21 1 0.000000 0.000000 0.500000 1\n Cr Cr22 1 0.333333 0.333327 0.333333 1\n Cr Cr23 1 0.111118 0.777784 0.361110 1\n Cr Cr24 1 0.888882 0.222215 0.388890 1\n Cr Cr25 1 0.666667 0.666673 0.416667 1\n Cr Cr26 1 0.444440 0.111114 0.444445 1\n Cr Cr27 1 0.222236 0.555551 0.472222 1\n Cr Cr28 1 0.722236 0.555551 0.347222 1\n Cr Cr29 1 0.500000 0.000000 0.375000 1\n Cr Cr30 1 0.944439 0.111114 0.319445 1\n Cr Cr31 1 0.277764 0.444449 0.402778 1\n Cr Cr32 1 0.055561 0.888886 0.430555 1\n Cr Cr33 1 0.833333 0.333327 0.458333 1\n Cr Cr34 1 0.611118 0.777784 0.486110 1\n Cr Cr35 1 0.388882 0.222216 0.263890 1\n Cr Cr36 1 0.166668 0.666673 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02358397\n_cell_length_b 6.35902684\n_cell_length_c 34.13582339\n_cell_angle_alpha 90.00062096\n_cell_angle_beta 89.99392979\n_cell_angle_gamma 71.55097420\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr36\n_cell_volume 828.513862988\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.777747 0.444152 0.027133 1\n Cr Cr2 1 0.554655 0.890569 0.055368 1\n Cr Cr3 1 0.999986 0.999974 0.249993 1\n Cr Cr4 1 0.333131 0.333501 0.081412 1\n Cr Cr5 1 0.111461 0.776927 0.109857 1\n Cr Cr6 1 0.888534 0.222572 0.137907 1\n Cr Cr7 1 0.666426 0.666903 0.166161 1\n Cr Cr8 1 0.444007 0.111679 0.194093 1\n Cr Cr9 1 0.222249 0.555451 0.222001 1\n Cr Cr10 1 0.722748 0.554373 0.095493 1\n Cr Cr11 1 0.499550 0.000668 0.124155 1\n Cr Cr12 1 0.945053 0.109771 0.066341 1\n Cr Cr13 1 0.277296 0.445039 0.151970 1\n Cr Cr14 1 0.054966 0.889825 0.180036 1\n Cr Cr15 1 0.833077 0.333579 0.207952 1\n Cr Cr16 1 0.611070 0.777892 0.235923 1\n Cr Cr17 1 0.396719 0.206753 0.012467 1\n Cr Cr18 1 0.162321 0.675159 0.039471 1\n Cr Cr19 1 0.777737 0.444514 0.277990 1\n Cr Cr20 1 0.555802 0.888634 0.305942 1\n Cr Cr21 1 0.992144 0.015402 0.501398 1\n Cr Cr22 1 0.333914 0.332422 0.333874 1\n Cr Cr23 1 0.111611 0.777171 0.361906 1\n Cr Cr24 1 0.889326 0.221540 0.389738 1\n Cr Cr25 1 0.666209 0.667813 0.418383 1\n Cr Cr26 1 0.443857 0.112428 0.447541 1\n Cr Cr27 1 0.226612 0.546955 0.474399 1\n Cr Cr28 1 0.722513 0.555343 0.347733 1\n Cr Cr29 1 0.500295 0.999654 0.375975 1\n Cr Cr30 1 0.944795 0.110587 0.319807 1\n Cr Cr31 1 0.277465 0.445328 0.404032 1\n Cr Cr32 1 0.055755 0.888700 0.432475 1\n Cr Cr33 1 0.834299 0.331582 0.458513 1\n Cr Cr34 1 0.611189 0.777967 0.486730 1\n Cr Cr35 1 0.388826 0.222281 0.263916 1\n Cr Cr36 1 0.166656 0.666889 0.291914 1\n", "surface_energy": 3.3380794399322773, "surface_energy_EV_PER_ANG2": 0.20834654077901862, "tasks": { "OUC": 463, "slab": 1515 } }, { "area_fraction": 0.03383706820730459, "initial_structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02316464\n_cell_length_b 8.53450967\n_cell_length_c 20.90530412\n_cell_angle_alpha 97.82250132\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.63287785\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr30\n_cell_volume 690.700652113\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.658333 0.316667 0.341667 1\n Cr Cr2 1 0.358333 0.716667 0.308333 1\n Cr Cr3 1 0.058333 0.116667 0.275000 1\n Cr Cr4 1 0.908333 0.816667 0.258333 1\n Cr Cr5 1 0.508333 0.016667 0.325000 1\n Cr Cr6 1 0.208333 0.416667 0.291667 1\n Cr Cr7 1 0.558333 0.116667 0.441667 1\n Cr Cr8 1 0.258333 0.516667 0.408333 1\n Cr Cr9 1 0.958333 0.916667 0.375000 1\n Cr Cr10 1 0.808333 0.616667 0.358333 1\n Cr Cr11 1 0.408333 0.816667 0.425000 1\n Cr Cr12 1 0.108333 0.216667 0.391667 1\n Cr Cr13 1 0.458333 0.916667 0.541667 1\n Cr Cr14 1 0.158333 0.316667 0.508333 1\n Cr Cr15 1 0.858333 0.716667 0.475000 1\n Cr Cr16 1 0.708333 0.416667 0.458333 1\n Cr Cr17 1 0.308333 0.616667 0.525000 1\n Cr Cr18 1 0.008333 0.016667 0.491667 1\n Cr Cr19 1 0.358333 0.716667 0.641667 1\n Cr Cr20 1 0.058333 0.116667 0.608333 1\n Cr Cr21 1 0.758333 0.516667 0.575000 1\n Cr Cr22 1 0.608333 0.216667 0.558333 1\n Cr Cr23 1 0.208333 0.416667 0.625000 1\n Cr Cr24 1 0.908333 0.816667 0.591667 1\n Cr Cr25 1 0.258333 0.516667 0.741667 1\n Cr Cr26 1 0.958333 0.916667 0.708333 1\n Cr Cr27 1 0.658333 0.316667 0.675000 1\n Cr Cr28 1 0.508333 0.016667 0.658333 1\n Cr Cr29 1 0.108333 0.216667 0.725000 1\n Cr Cr30 1 0.808333 0.616667 0.691667 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02316464\n_cell_length_b 8.53450967\n_cell_length_c 20.90530412\n_cell_angle_alpha 97.82250132\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.63287785\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr30\n_cell_volume 690.700652113\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.660136 0.320274 0.339436 1\n Cr Cr2 1 0.361230 0.722462 0.312371 1\n Cr Cr3 1 0.059132 0.118265 0.277304 1\n Cr Cr4 1 0.902462 0.804925 0.261117 1\n Cr Cr5 1 0.508862 0.017724 0.322746 1\n Cr Cr6 1 0.214771 0.429542 0.292228 1\n Cr Cr7 1 0.558373 0.116747 0.440914 1\n Cr Cr8 1 0.257449 0.514898 0.406637 1\n Cr Cr9 1 0.958323 0.916647 0.374739 1\n Cr Cr10 1 0.806496 0.612993 0.356008 1\n Cr Cr11 1 0.408564 0.817128 0.424987 1\n Cr Cr12 1 0.107679 0.215358 0.389272 1\n Cr Cr13 1 0.458893 0.917788 0.542530 1\n Cr Cr14 1 0.158524 0.317049 0.508477 1\n Cr Cr15 1 0.857829 0.715659 0.475074 1\n Cr Cr16 1 0.707773 0.415546 0.457470 1\n Cr Cr17 1 0.308837 0.617675 0.524926 1\n Cr Cr18 1 0.008142 0.016285 0.491523 1\n Cr Cr19 1 0.360170 0.720341 0.643992 1\n Cr Cr20 1 0.058987 0.117976 0.610728 1\n Cr Cr21 1 0.758102 0.516206 0.575013 1\n Cr Cr22 1 0.608293 0.216587 0.559086 1\n Cr Cr23 1 0.208343 0.416687 0.625261 1\n Cr Cr24 1 0.909217 0.818436 0.593363 1\n Cr Cr25 1 0.264204 0.528409 0.738883 1\n Cr Cr26 1 0.951895 0.903792 0.707772 1\n Cr Cr27 1 0.657804 0.315610 0.677254 1\n Cr Cr28 1 0.506530 0.013060 0.660564 1\n Cr Cr29 1 0.107534 0.215069 0.722696 1\n Cr Cr30 1 0.805436 0.610872 0.687629 1\n", "surface_energy": 3.42360391169466, "surface_energy_EV_PER_ANG2": 0.2136845586915003, "tasks": { "OUC": 2326, "slab": 2713 } }, { "area_fraction": 0.19696564782071194, "initial_structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02289736\n_cell_length_b 6.96823131\n_cell_length_c 20.90800287\n_cell_angle_alpha 99.57924912\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.77774690\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr24\n_cell_volume 552.61248178\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.364583 0.729167 0.364583 1\n Cr Cr2 1 0.614583 0.229167 0.281250 1\n Cr Cr3 1 0.989583 0.979167 0.322917 1\n Cr Cr4 1 0.177083 0.354167 0.343750 1\n Cr Cr5 1 0.427083 0.854167 0.260417 1\n Cr Cr6 1 0.802083 0.604167 0.302083 1\n Cr Cr7 1 0.489583 0.979167 0.489583 1\n Cr Cr8 1 0.739583 0.479167 0.406250 1\n Cr Cr9 1 0.114583 0.229167 0.447917 1\n Cr Cr10 1 0.302083 0.604167 0.468750 1\n Cr Cr11 1 0.552083 0.104167 0.385417 1\n Cr Cr12 1 0.927083 0.854167 0.427083 1\n Cr Cr13 1 0.614583 0.229167 0.614583 1\n Cr Cr14 1 0.864583 0.729167 0.531250 1\n Cr Cr15 1 0.239583 0.479167 0.572917 1\n Cr Cr16 1 0.427083 0.854167 0.593750 1\n Cr Cr17 1 0.677083 0.354167 0.510417 1\n Cr Cr18 1 0.052083 0.104167 0.552083 1\n Cr Cr19 1 0.739583 0.479167 0.739583 1\n Cr Cr20 1 0.989583 0.979167 0.656250 1\n Cr Cr21 1 0.364583 0.729167 0.697917 1\n Cr Cr22 1 0.552083 0.104167 0.718750 1\n Cr Cr23 1 0.802083 0.604167 0.635417 1\n Cr Cr24 1 0.177083 0.354167 0.677083 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02289736\n_cell_length_b 6.96823131\n_cell_length_c 20.90800287\n_cell_angle_alpha 99.57924912\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.77774690\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr24\n_cell_volume 552.61248178\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.364071 0.728144 0.363776 1\n Cr Cr2 1 0.616737 0.233475 0.284851 1\n Cr Cr3 1 0.987094 0.974189 0.320736 1\n Cr Cr4 1 0.176341 0.352683 0.341371 1\n Cr Cr5 1 0.422919 0.845838 0.262119 1\n Cr Cr6 1 0.800645 0.601290 0.303845 1\n Cr Cr7 1 0.489817 0.979635 0.490056 1\n Cr Cr8 1 0.740680 0.481361 0.406647 1\n Cr Cr9 1 0.114687 0.229375 0.447192 1\n Cr Cr10 1 0.301836 0.603673 0.468381 1\n Cr Cr11 1 0.553442 0.106884 0.383622 1\n Cr Cr12 1 0.928634 0.857269 0.427719 1\n Cr Cr13 1 0.613224 0.226450 0.616378 1\n Cr Cr14 1 0.864830 0.729661 0.531619 1\n Cr Cr15 1 0.238032 0.476065 0.572281 1\n Cr Cr16 1 0.425986 0.851973 0.593353 1\n Cr Cr17 1 0.676849 0.353699 0.509944 1\n Cr Cr18 1 0.051979 0.103959 0.552808 1\n Cr Cr19 1 0.743747 0.487496 0.737881 1\n Cr Cr20 1 0.990325 0.980651 0.658629 1\n Cr Cr21 1 0.366021 0.732044 0.696155 1\n Cr Cr22 1 0.549929 0.099859 0.715149 1\n Cr Cr23 1 0.802595 0.605190 0.636224 1\n Cr Cr24 1 0.179572 0.359145 0.679264 1\n", "surface_energy": 3.457464650395578, "surface_energy_EV_PER_ANG2": 0.2157979798678105, "tasks": { "OUC": 2323, "slab": 2606 } }, { "area_fraction": 0.003853604533036643, "initial_structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02258764\n_cell_length_b 4.02258764\n_cell_length_c 29.56128352\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr18\n_cell_volume 414.252319412\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.666667 0.666667 0.055556 1\n Cr Cr2 1 0.000000 0.000000 0.000000 1\n Cr Cr3 1 0.333333 0.333333 0.111111 1\n Cr Cr4 1 0.666667 0.666667 0.138889 1\n Cr Cr5 1 0.000000 0.000000 0.083333 1\n Cr Cr6 1 0.333333 0.333333 0.027778 1\n Cr Cr7 1 0.666667 0.666667 0.222222 1\n Cr Cr8 1 0.000000 0.000000 0.166667 1\n Cr Cr9 1 0.333333 0.333333 0.277778 1\n Cr Cr10 1 0.666667 0.666667 0.305556 1\n Cr Cr11 1 0.000000 0.000000 0.250000 1\n Cr Cr12 1 0.333333 0.333333 0.194444 1\n Cr Cr13 1 0.666667 0.666667 0.388889 1\n Cr Cr14 1 0.000000 0.000000 0.333333 1\n Cr Cr15 1 0.333333 0.333333 0.444444 1\n Cr Cr16 1 0.666667 0.666667 0.472222 1\n Cr Cr17 1 0.000000 0.000000 0.416667 1\n Cr Cr18 1 0.333333 0.333333 0.361111 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02258764\n_cell_length_b 4.02258764\n_cell_length_c 29.56128352\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr18\n_cell_volume 414.252319412\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.666667 0.666667 0.050925 1\n Cr Cr2 1 0.000000 0.000000 0.007020 1\n Cr Cr3 1 0.333333 0.333333 0.109372 1\n Cr Cr4 1 0.666667 0.666667 0.138674 1\n Cr Cr5 1 0.000000 0.000000 0.082355 1\n Cr Cr6 1 0.333333 0.333333 0.029792 1\n Cr Cr7 1 0.666667 0.666667 0.222016 1\n Cr Cr8 1 0.000000 0.000000 0.166277 1\n Cr Cr9 1 0.333333 0.333333 0.277099 1\n Cr Cr10 1 0.666667 0.666667 0.305946 1\n Cr Cr11 1 0.000000 0.000000 0.250206 1\n Cr Cr12 1 0.333333 0.333333 0.195123 1\n Cr Cr13 1 0.666667 0.666667 0.389867 1\n Cr Cr14 1 0.000000 0.000000 0.333548 1\n Cr Cr15 1 0.333333 0.333333 0.442430 1\n Cr Cr16 1 0.666667 0.666667 0.465202 1\n Cr Cr17 1 0.000000 0.000000 0.421298 1\n Cr Cr18 1 0.333333 0.333333 0.362850 1\n", "surface_energy": 3.435749669048464, "surface_energy_EV_PER_ANG2": 0.21444263727391347, "tasks": { "OUC": 454, "slab": 602 } } ], "weighted_surface_energy": 3.3348251654521226, "weighted_surface_energy_EV_PER_ANG2": 0.20814342493265056 }, { "e_above_hull": 0.029263105000000067, "material_id": "mp-110", "polymorph": 2, "pretty_formula": "Mg", "shape_factor": 5.0951439886948595, "spacegroup": { "number": 229, "symbol": "Im-3m" }, "surface_anisotropy": 0.0, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51156000\n_cell_length_b 13.04518528\n_cell_length_c 30.39279579\n_cell_angle_alpha 78.80488188\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg30\n_cell_volume 1365.76970926\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.000000 0.400000 0.375000 1\n Mg Mg2 1 0.000000 0.400000 0.541667 1\n Mg Mg3 1 0.000000 0.400000 0.708333 1\n Mg Mg4 1 0.000000 0.200000 0.308333 1\n Mg Mg5 1 0.000000 0.200000 0.475000 1\n Mg Mg6 1 0.000000 0.200000 0.641667 1\n Mg Mg7 1 0.000000 0.000000 0.741667 1\n Mg Mg8 1 0.000000 0.000000 0.408333 1\n Mg Mg9 1 0.000000 0.000000 0.575000 1\n Mg Mg10 1 0.000000 0.800000 0.341667 1\n Mg Mg11 1 0.000000 0.800000 0.508333 1\n Mg Mg12 1 0.000000 0.800000 0.675000 1\n Mg Mg13 1 0.000000 0.600000 0.275000 1\n Mg Mg14 1 0.000000 0.600000 0.441667 1\n Mg Mg15 1 0.000000 0.600000 0.608333 1\n Mg Mg16 1 0.500000 0.400000 0.291667 1\n Mg Mg17 1 0.500000 0.400000 0.458333 1\n Mg Mg18 1 0.500000 0.400000 0.625000 1\n Mg Mg19 1 0.500000 0.200000 0.391667 1\n Mg Mg20 1 0.500000 0.200000 0.558333 1\n Mg Mg21 1 0.500000 0.200000 0.725000 1\n Mg Mg22 1 0.500000 0.000000 0.325000 1\n Mg Mg23 1 0.500000 0.000000 0.491667 1\n Mg Mg24 1 0.500000 0.000000 0.658333 1\n Mg Mg25 1 0.500000 0.800000 0.258333 1\n Mg Mg26 1 0.500000 0.800000 0.425000 1\n Mg Mg27 1 0.500000 0.800000 0.591667 1\n Mg Mg28 1 0.500000 0.600000 0.358333 1\n Mg Mg29 1 0.500000 0.600000 0.525000 1\n Mg Mg30 1 0.500000 0.600000 0.691667 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51156000\n_cell_length_b 13.04518528\n_cell_length_c 30.39279579\n_cell_angle_alpha 78.80488188\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg30\n_cell_volume 1365.76970926\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.000000 0.395014 0.373726 1\n Mg Mg2 1 0.000000 0.397989 0.542330 1\n Mg Mg3 1 0.000000 0.396765 0.712472 1\n Mg Mg4 1 0.000000 0.199822 0.303117 1\n Mg Mg5 1 0.000000 0.201139 0.474502 1\n Mg Mg6 1 0.000000 0.205971 0.644339 1\n Mg Mg7 1 0.000000 0.996251 0.739300 1\n Mg Mg8 1 0.000000 0.000375 0.396404 1\n Mg Mg9 1 0.000000 0.997860 0.568208 1\n Mg Mg10 1 0.000000 0.794566 0.346593 1\n Mg Mg11 1 0.000000 0.799523 0.517591 1\n Mg Mg12 1 0.000000 0.803472 0.689381 1\n Mg Mg13 1 0.000000 0.607510 0.268835 1\n Mg Mg14 1 0.000000 0.602824 0.440272 1\n Mg Mg15 1 0.000000 0.601939 0.610376 1\n Mg Mg16 1 0.500000 0.403235 0.287528 1\n Mg Mg17 1 0.500000 0.402011 0.457670 1\n Mg Mg18 1 0.500000 0.404986 0.626274 1\n Mg Mg19 1 0.500000 0.198061 0.389624 1\n Mg Mg20 1 0.500000 0.197176 0.559728 1\n Mg Mg21 1 0.500000 0.192490 0.731165 1\n Mg Mg22 1 0.500000 0.996528 0.310619 1\n Mg Mg23 1 0.500000 0.000477 0.482409 1\n Mg Mg24 1 0.500000 0.005434 0.653407 1\n Mg Mg25 1 0.500000 0.803749 0.260700 1\n Mg Mg26 1 0.500000 0.802140 0.431792 1\n Mg Mg27 1 0.500000 0.799625 0.603596 1\n Mg Mg28 1 0.500000 0.594029 0.355661 1\n Mg Mg29 1 0.500000 0.598861 0.525498 1\n Mg Mg30 1 0.500000 0.600178 0.696883 1\n", "surface_energy": 0.60861901834175, "surface_energy_EV_PER_ANG2": 0.037987013013206866, "tasks": { "OUC": 2613, "slab": 2627 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.09307200\n_cell_length_b 3.09307200\n_cell_length_c 20.36511936\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 110.77518003\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg4\n_cell_volume 182.166732374\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.500000 0.500000 0.875000 1\n Mg Mg2 1 0.000000 0.000000 0.000000 1\n Mg Mg3 1 0.500000 0.500000 0.625000 1\n Mg Mg4 1 0.000000 0.000000 0.750000 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.09307200\n_cell_length_b 3.09307200\n_cell_length_c 20.36511936\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 110.77518003\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg4\n_cell_volume 182.166732374\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.500000 0.500000 0.875845 1\n Mg Mg2 1 0.000000 0.000000 0.003788 1\n Mg Mg3 1 0.500000 0.500000 0.621212 1\n Mg Mg4 1 0.000000 0.000000 0.749155 1\n", "surface_energy": 0.5682378246401367, "surface_energy_EV_PER_ANG2": 0.03546661702753514, "tasks": { "OUC": 941, "slab": 1104 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.50832200\n_cell_length_b 6.07149752\n_cell_length_c 30.17562543\n_cell_angle_alpha 93.81329688\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.79315071\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg18\n_cell_volume 613.866138712\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.555555 0.111111 0.222222 1\n Mg Mg2 1 0.666666 0.333333 0.333333 1\n Mg Mg3 1 0.777777 0.555555 0.444444 1\n Mg Mg4 1 0.851852 0.703704 0.185185 1\n Mg Mg5 1 0.962963 0.925927 0.296296 1\n Mg Mg6 1 0.074074 0.148149 0.407407 1\n Mg Mg7 1 0.481481 0.962963 0.481481 1\n Mg Mg8 1 0.259259 0.518519 0.259259 1\n Mg Mg9 1 0.370370 0.740741 0.370370 1\n Mg Mg10 1 0.888889 0.777777 0.555556 1\n Mg Mg11 1 0.000000 0.999999 0.666667 1\n Mg Mg12 1 0.111111 0.222222 0.777778 1\n Mg Mg13 1 0.185185 0.370371 0.518518 1\n Mg Mg14 1 0.296297 0.592593 0.629630 1\n Mg Mg15 1 0.407408 0.814815 0.740741 1\n Mg Mg16 1 0.814815 0.629630 0.814815 1\n Mg Mg17 1 0.592593 0.185185 0.592593 1\n Mg Mg18 1 0.703704 0.407407 0.703704 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.50832200\n_cell_length_b 6.07149752\n_cell_length_c 30.17562543\n_cell_angle_alpha 93.81329688\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.79315071\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg18\n_cell_volume 613.866138712\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.570063 0.140126 0.204798 1\n Mg Mg2 1 0.657770 0.315540 0.339575 1\n Mg Mg3 1 0.787797 0.575595 0.436839 1\n Mg Mg4 1 0.845662 0.691323 0.189211 1\n Mg Mg5 1 0.974674 0.949350 0.285005 1\n Mg Mg6 1 0.066441 0.132883 0.414141 1\n Mg Mg7 1 0.472932 0.945865 0.488281 1\n Mg Mg8 1 0.247300 0.494600 0.263980 1\n Mg Mg9 1 0.380966 0.761933 0.361414 1\n Mg Mg10 1 0.878869 0.757737 0.563161 1\n Mg Mg11 1 0.008896 0.017792 0.660425 1\n Mg Mg12 1 0.096603 0.193207 0.795202 1\n Mg Mg13 1 0.193734 0.387469 0.511718 1\n Mg Mg14 1 0.285701 0.571401 0.638586 1\n Mg Mg15 1 0.419367 0.838734 0.736020 1\n Mg Mg16 1 0.821005 0.642011 0.810789 1\n Mg Mg17 1 0.600226 0.200451 0.585859 1\n Mg Mg18 1 0.691993 0.383984 0.714995 1\n", "surface_energy": 0.6305191573413921, "surface_energy_EV_PER_ANG2": 0.03935391223932225, "tasks": { "OUC": 2605, "slab": 2673 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.46139300\n_cell_length_b 8.11197745\n_cell_length_c 32.44791112\n_cell_angle_alpha 89.99999921\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg20\n_cell_volume 911.096523119\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.000000 0.600000 0.200000 1\n Mg Mg2 1 0.000000 0.200000 0.150000 1\n Mg Mg3 1 0.000000 0.800000 0.100000 1\n Mg Mg4 1 0.000000 0.400000 0.050000 1\n Mg Mg5 1 0.000000 0.000000 0.000000 1\n Mg Mg6 1 0.500000 0.500000 0.125000 1\n Mg Mg7 1 0.500000 0.100000 0.075000 1\n Mg Mg8 1 0.500000 0.700000 0.025000 1\n Mg Mg9 1 0.500000 0.300000 0.225000 1\n Mg Mg10 1 0.500000 0.900000 0.175000 1\n Mg Mg11 1 0.000000 0.600000 0.450000 1\n Mg Mg12 1 0.000000 0.200000 0.400000 1\n Mg Mg13 1 0.000000 0.800000 0.350000 1\n Mg Mg14 1 0.000000 0.400000 0.300000 1\n Mg Mg15 1 0.000000 0.000000 0.250000 1\n Mg Mg16 1 0.500000 0.500000 0.375000 1\n Mg Mg17 1 0.500000 0.100000 0.325000 1\n Mg Mg18 1 0.500000 0.700000 0.275000 1\n Mg Mg19 1 0.500000 0.300000 0.475000 1\n Mg Mg20 1 0.500000 0.900000 0.425000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.46139300\n_cell_length_b 8.11197745\n_cell_length_c 32.44791112\n_cell_angle_alpha 89.99999921\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg20\n_cell_volume 911.096523119\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.000000 0.598484 0.198794 1\n Mg Mg2 1 0.000000 0.209541 0.157525 1\n Mg Mg3 1 0.000000 0.787769 0.092058 1\n Mg Mg4 1 0.000000 0.391351 0.042477 1\n Mg Mg5 1 0.000000 0.012169 0.006809 1\n Mg Mg6 1 0.500000 0.493056 0.121334 1\n Mg Mg7 1 0.500000 0.109770 0.082283 1\n Mg Mg8 1 0.500000 0.694660 0.014935 1\n Mg Mg9 1 0.500000 0.310689 0.232663 1\n Mg Mg10 1 0.500000 0.890367 0.167023 1\n Mg Mg11 1 0.000000 0.605340 0.460065 1\n Mg Mg12 1 0.000000 0.190230 0.392717 1\n Mg Mg13 1 0.000000 0.806944 0.353666 1\n Mg Mg14 1 0.000000 0.409633 0.307977 1\n Mg Mg15 1 0.000000 0.989311 0.242337 1\n Mg Mg16 1 0.500000 0.512231 0.382942 1\n Mg Mg17 1 0.500000 0.090459 0.317475 1\n Mg Mg18 1 0.500000 0.701516 0.276206 1\n Mg Mg19 1 0.500000 0.287831 0.468191 1\n Mg Mg20 1 0.500000 0.908649 0.432523 1\n", "surface_energy": 0.6301391003536645, "surface_energy_EV_PER_ANG2": 0.03933019094684949, "tasks": { "OUC": 942, "slab": 1139 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.09165949\n_cell_length_b 7.81051749\n_cell_length_c 23.05228188\n_cell_angle_alpha 81.50413709\n_cell_angle_beta 89.29464947\n_cell_angle_gamma 82.55802803\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg12\n_cell_volume 545.894927241\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.770833 0.354167 0.645833 1\n Mg Mg2 1 0.354166 0.604167 0.729167 1\n Mg Mg3 1 0.562500 0.979167 0.687500 1\n Mg Mg4 1 0.395833 0.479167 0.520833 1\n Mg Mg5 1 0.979166 0.729167 0.604167 1\n Mg Mg6 1 0.187500 0.104167 0.562500 1\n Mg Mg7 1 0.020833 0.604167 0.395833 1\n Mg Mg8 1 0.604166 0.854167 0.479167 1\n Mg Mg9 1 0.812500 0.229167 0.437500 1\n Mg Mg10 1 0.645833 0.729167 0.270833 1\n Mg Mg11 1 0.229166 0.979167 0.354167 1\n Mg Mg12 1 0.437500 0.354167 0.312500 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.09165949\n_cell_length_b 7.81051749\n_cell_length_c 23.05228188\n_cell_angle_alpha 81.50413709\n_cell_angle_beta 89.29464947\n_cell_angle_gamma 82.55802803\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg12\n_cell_volume 545.894927241\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.089783 0.372147 0.659975 1\n Mg Mg2 1 0.433655 0.663643 0.713396 1\n Mg Mg3 1 0.762569 0.015846 0.686629 1\n Mg Mg4 1 0.575470 0.472932 0.534109 1\n Mg Mg5 1 0.929797 0.759065 0.590556 1\n Mg Mg6 1 0.249317 0.115988 0.562606 1\n Mg Mg7 1 0.070202 0.574269 0.409444 1\n Mg Mg8 1 0.424529 0.860402 0.465891 1\n Mg Mg9 1 0.750683 0.217346 0.437394 1\n Mg Mg10 1 0.566344 0.669691 0.286604 1\n Mg Mg11 1 0.910216 0.961187 0.340025 1\n Mg Mg12 1 0.237431 0.317488 0.313371 1\n", "surface_energy": 0.5578102924911214, "surface_energy_EV_PER_ANG2": 0.03481578163215179, "tasks": { "OUC": 2776, "slab": 2778 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56940100\n_cell_length_b 3.56940100\n_cell_length_c 21.41640400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg6\n_cell_volume 272.858340062\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.000000 0.000000 0.000000 1\n Mg Mg2 1 0.500000 0.500000 0.083333 1\n Mg Mg3 1 0.000000 0.000000 0.166667 1\n Mg Mg4 1 0.500000 0.500000 0.250000 1\n Mg Mg5 1 0.000000 0.000000 0.333333 1\n Mg Mg6 1 0.500000 0.500000 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56940100\n_cell_length_b 3.56940100\n_cell_length_c 21.41640400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg6\n_cell_volume 272.858340062\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.000000 0.000000 0.996768 1\n Mg Mg2 1 0.500000 0.500000 0.080656 1\n Mg Mg3 1 0.000000 0.000000 0.165185 1\n Mg Mg4 1 0.500000 0.500000 0.251482 1\n Mg Mg5 1 0.000000 0.000000 0.336010 1\n Mg Mg6 1 0.500000 0.500000 0.419899 1\n", "surface_energy": 0.6992434955531072, "surface_energy_EV_PER_ANG2": 0.043643348243286445, "tasks": { "OUC": 943, "slab": 1105 } }, { "area_fraction": 1.0, "initial_structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.10169285\n_cell_length_b 5.05249291\n_cell_length_c 34.87311014\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.31057039\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg12\n_cell_volume 546.498285502\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.000000 0.000000 0.750000 1\n Mg Mg2 1 0.333332 0.500000 0.958333 1\n Mg Mg3 1 0.666668 0.000000 0.916667 1\n Mg Mg4 1 0.000000 0.500000 0.875000 1\n Mg Mg5 1 0.333332 0.000000 0.833333 1\n Mg Mg6 1 0.666668 0.500000 0.791667 1\n Mg Mg7 1 0.000000 0.000000 0.500000 1\n Mg Mg8 1 0.333332 0.500000 0.708333 1\n Mg Mg9 1 0.666668 0.000000 0.666667 1\n Mg Mg10 1 0.000000 0.500000 0.625000 1\n Mg Mg11 1 0.333332 0.000000 0.583333 1\n Mg Mg12 1 0.666668 0.500000 0.541667 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.10169285\n_cell_length_b 5.05249291\n_cell_length_c 34.87311014\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.31057039\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg12\n_cell_volume 546.498285502\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.160376 0.999967 0.755705 1\n Mg Mg2 1 0.646218 0.499944 0.947610 1\n Mg Mg3 1 0.144458 0.999689 0.921223 1\n Mg Mg4 1 0.146448 0.499850 0.866313 1\n Mg Mg5 1 0.643034 0.999884 0.838487 1\n Mg Mg6 1 0.664470 0.499808 0.784692 1\n Mg Mg7 1 0.685895 0.000249 0.510627 1\n Mg Mg8 1 0.177745 0.500030 0.702598 1\n Mg Mg9 1 0.670918 0.000081 0.673627 1\n Mg Mg10 1 0.688144 0.500140 0.619900 1\n Mg Mg11 1 0.184511 0.000173 0.592001 1\n Mg Mg12 1 0.187781 0.500186 0.537216 1\n", "surface_energy": 0.4858701829028425, "surface_energy_EV_PER_ANG2": 0.030325632956635103, "tasks": { "OUC": 944, "slab": 1163 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03589363\n_cell_length_b 11.31698351\n_cell_length_c 30.21536036\n_cell_angle_alpha 102.82961082\n_cell_angle_beta 90.77843174\n_cell_angle_gamma 77.17038609\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg31\n_cell_volume 1635.94380561\n_cell_formula_units_Z 31\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.000000 0.000000 0.409722 1\n Mg Mg2 1 0.500000 0.000000 0.326389 1\n Mg Mg3 1 0.333368 0.333213 0.354161 1\n Mg Mg4 1 0.166632 0.666787 0.381950 1\n Mg Mg5 1 0.750000 0.500000 0.368056 1\n Mg Mg6 1 0.583368 0.833213 0.395828 1\n Mg Mg7 1 0.916632 0.166787 0.340284 1\n Mg Mg8 1 0.833368 0.333213 0.437494 1\n Mg Mg9 1 0.666632 0.666787 0.465284 1\n Mg Mg10 1 0.000000 0.000000 0.576389 1\n Mg Mg11 1 0.500000 0.000000 0.493056 1\n Mg Mg12 1 0.333368 0.333213 0.520828 1\n Mg Mg13 1 0.166632 0.666787 0.548617 1\n Mg Mg14 1 0.750000 0.500000 0.534722 1\n Mg Mg15 1 0.583368 0.833213 0.562494 1\n Mg Mg16 1 0.916632 0.166787 0.506950 1\n Mg Mg17 1 0.416632 0.166787 0.423617 1\n Mg Mg18 1 0.250000 0.500000 0.451389 1\n Mg Mg19 1 0.083368 0.833213 0.479161 1\n Mg Mg20 1 0.833368 0.333213 0.604161 1\n Mg Mg21 1 0.666632 0.666787 0.631950 1\n Mg Mg22 1 0.000000 0.000000 0.743056 1\n Mg Mg23 1 0.500000 0.000000 0.659722 1\n Mg Mg24 1 0.333368 0.333213 0.687494 1\n Mg Mg25 1 0.166632 0.666787 0.715284 1\n Mg Mg26 1 0.750000 0.500000 0.701389 1\n Mg Mg27 1 0.583368 0.833213 0.729161 1\n Mg Mg28 1 0.916632 0.166787 0.673617 1\n Mg Mg29 1 0.416632 0.166787 0.590284 1\n Mg Mg30 1 0.250000 0.500000 0.618056 1\n Mg Mg31 1 0.083368 0.833213 0.645828 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03589363\n_cell_length_b 11.31698351\n_cell_length_c 30.21536036\n_cell_angle_alpha 102.82961082\n_cell_angle_beta 90.77843174\n_cell_angle_gamma 77.17038609\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg31\n_cell_volume 1635.94380561\n_cell_formula_units_Z 31\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.007307 0.988385 0.396873 1\n Mg Mg2 1 0.485543 0.022036 0.331537 1\n Mg Mg3 1 0.330246 0.338109 0.355058 1\n Mg Mg4 1 0.171363 0.659449 0.376587 1\n Mg Mg5 1 0.749264 0.502490 0.366702 1\n Mg Mg6 1 0.590435 0.822519 0.392662 1\n Mg Mg7 1 0.906120 0.183474 0.337778 1\n Mg Mg8 1 0.830344 0.338104 0.436668 1\n Mg Mg9 1 0.663690 0.671052 0.467657 1\n Mg Mg10 1 0.998105 0.004548 0.574136 1\n Mg Mg11 1 0.502016 0.995306 0.495234 1\n Mg Mg12 1 0.335263 0.328624 0.522771 1\n Mg Mg13 1 0.164599 0.671552 0.546522 1\n Mg Mg14 1 0.749830 0.500364 0.534820 1\n Mg Mg15 1 0.579706 0.840634 0.568880 1\n Mg Mg16 1 0.920273 0.159114 0.500568 1\n Mg Mg17 1 0.414574 0.169661 0.427483 1\n Mg Mg18 1 0.248490 0.501795 0.452369 1\n Mg Mg19 1 0.081851 0.834578 0.473043 1\n Mg Mg20 1 0.836381 0.328972 0.601786 1\n Mg Mg21 1 0.669678 0.661940 0.633020 1\n Mg Mg22 1 0.014463 0.978053 0.737985 1\n Mg Mg23 1 0.492822 0.011595 0.672638 1\n Mg Mg24 1 0.328495 0.340444 0.692816 1\n Mg Mg25 1 0.169886 0.661870 0.714349 1\n Mg Mg26 1 0.750736 0.497129 0.702699 1\n Mg Mg27 1 0.593744 0.816667 0.731746 1\n Mg Mg28 1 0.909491 0.177513 0.676858 1\n Mg Mg29 1 0.418057 0.165221 0.596308 1\n Mg Mg30 1 0.251667 0.498331 0.616969 1\n Mg Mg31 1 0.085560 0.830470 0.641872 1\n", "surface_energy": 0.6530622946509771, "surface_energy_EV_PER_ANG2": 0.04076094426515497, "tasks": { "OUC": 2616, "slab": 2630 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55071562\n_cell_length_b 9.62683201\n_cell_length_c 39.90610031\n_cell_angle_alpha 77.21763307\n_cell_angle_beta 90.07970357\n_cell_angle_gamma 76.15791847\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg36\n_cell_volume 1652.68003388\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.778798 0.444163 0.027772 1\n Mg Mg2 1 0.554870 0.888815 0.055564 1\n Mg Mg3 1 0.000000 0.000000 0.250000 1\n Mg Mg4 1 0.333455 0.333177 0.083291 1\n Mg Mg5 1 0.111504 0.777594 0.111165 1\n Mg Mg6 1 0.888496 0.222406 0.138835 1\n Mg Mg7 1 0.666545 0.666823 0.166709 1\n Mg Mg8 1 0.445130 0.111185 0.194436 1\n Mg Mg9 1 0.221202 0.555837 0.222228 1\n Mg Mg10 1 0.721202 0.555837 0.097228 1\n Mg Mg11 1 0.500000 0.000000 0.125000 1\n Mg Mg12 1 0.945130 0.111185 0.069436 1\n Mg Mg13 1 0.278798 0.444163 0.152772 1\n Mg Mg14 1 0.054870 0.888815 0.180564 1\n Mg Mg15 1 0.833455 0.333177 0.208291 1\n Mg Mg16 1 0.611504 0.777594 0.236165 1\n Mg Mg17 1 0.388496 0.222406 0.013835 1\n Mg Mg18 1 0.166545 0.666823 0.041709 1\n Mg Mg19 1 0.778798 0.444163 0.277772 1\n Mg Mg20 1 0.554870 0.888815 0.305564 1\n Mg Mg21 1 0.000000 0.000000 0.500000 1\n Mg Mg22 1 0.333455 0.333177 0.333291 1\n Mg Mg23 1 0.111504 0.777594 0.361165 1\n Mg Mg24 1 0.888496 0.222406 0.388835 1\n Mg Mg25 1 0.666545 0.666823 0.416709 1\n Mg Mg26 1 0.445130 0.111185 0.444436 1\n Mg Mg27 1 0.221202 0.555837 0.472228 1\n Mg Mg28 1 0.721202 0.555837 0.347228 1\n Mg Mg29 1 0.500000 0.000000 0.375000 1\n Mg Mg30 1 0.945130 0.111185 0.319436 1\n Mg Mg31 1 0.278798 0.444163 0.402772 1\n Mg Mg32 1 0.054870 0.888815 0.430564 1\n Mg Mg33 1 0.833455 0.333177 0.458291 1\n Mg Mg34 1 0.611504 0.777594 0.486165 1\n Mg Mg35 1 0.388496 0.222406 0.263835 1\n Mg Mg36 1 0.166545 0.666823 0.291709 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55071562\n_cell_length_b 9.62683201\n_cell_length_c 39.90610031\n_cell_angle_alpha 77.21763307\n_cell_angle_beta 90.07970357\n_cell_angle_gamma 76.15791847\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg36\n_cell_volume 1652.68003388\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.778681 0.442186 0.029536 1\n Mg Mg2 1 0.555552 0.887457 0.051910 1\n Mg Mg3 1 0.999827 0.000212 0.249682 1\n Mg Mg4 1 0.333091 0.333794 0.085080 1\n Mg Mg5 1 0.111421 0.778359 0.109926 1\n Mg Mg6 1 0.888862 0.222437 0.138522 1\n Mg Mg7 1 0.666164 0.668802 0.166523 1\n Mg Mg8 1 0.444837 0.111854 0.193811 1\n Mg Mg9 1 0.221929 0.556655 0.222329 1\n Mg Mg10 1 0.720982 0.557455 0.097526 1\n Mg Mg11 1 0.500570 0.000006 0.123341 1\n Mg Mg12 1 0.946913 0.106125 0.067969 1\n Mg Mg13 1 0.276764 0.447588 0.153146 1\n Mg Mg14 1 0.055478 0.889699 0.179754 1\n Mg Mg15 1 0.833207 0.334318 0.208455 1\n Mg Mg16 1 0.611338 0.778038 0.235910 1\n Mg Mg17 1 0.385985 0.225677 0.016915 1\n Mg Mg18 1 0.168398 0.660807 0.041360 1\n Mg Mg19 1 0.778149 0.444197 0.277980 1\n Mg Mg20 1 0.555644 0.887944 0.305414 1\n Mg Mg21 1 0.002743 0.996380 0.497024 1\n Mg Mg22 1 0.333200 0.332595 0.334144 1\n Mg Mg23 1 0.112366 0.775056 0.360705 1\n Mg Mg24 1 0.887902 0.222300 0.390540 1\n Mg Mg25 1 0.667355 0.665093 0.416311 1\n Mg Mg26 1 0.442329 0.115520 0.445930 1\n Mg Mg27 1 0.220024 0.561133 0.472538 1\n Mg Mg28 1 0.722508 0.553327 0.347371 1\n Mg Mg29 1 0.499814 0.000061 0.375292 1\n Mg Mg30 1 0.944397 0.110813 0.320042 1\n Mg Mg31 1 0.277945 0.443606 0.403991 1\n Mg Mg32 1 0.055634 0.888345 0.428816 1\n Mg Mg33 1 0.833295 0.334642 0.462015 1\n Mg Mg34 1 0.611201 0.779305 0.484452 1\n Mg Mg35 1 0.388903 0.222295 0.264183 1\n Mg Mg36 1 0.166594 0.665917 0.291557 1\n", "surface_energy": 0.7479410817351854, "surface_energy_EV_PER_ANG2": 0.04668281264426846, "tasks": { "OUC": 977, "slab": 1167 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.13896500\n_cell_length_b 10.66071945\n_cell_length_c 25.81351654\n_cell_angle_alpha 95.01270976\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.94695211\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg36\n_cell_volume 1366.92991522\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.708333 0.416667 0.291667 1\n Mg Mg2 1 0.408333 0.816667 0.258333 1\n Mg Mg3 1 0.108333 0.216667 0.225000 1\n Mg Mg4 1 0.958333 0.916667 0.208333 1\n Mg Mg5 1 0.558333 0.116667 0.275000 1\n Mg Mg6 1 0.258333 0.516667 0.241667 1\n Mg Mg7 1 0.608333 0.216667 0.391667 1\n Mg Mg8 1 0.308333 0.616667 0.358333 1\n Mg Mg9 1 0.008333 0.016667 0.325000 1\n Mg Mg10 1 0.858333 0.716667 0.308333 1\n Mg Mg11 1 0.458333 0.916667 0.375000 1\n Mg Mg12 1 0.158333 0.316667 0.341667 1\n Mg Mg13 1 0.508333 0.016667 0.491667 1\n Mg Mg14 1 0.208333 0.416667 0.458333 1\n Mg Mg15 1 0.908333 0.816667 0.425000 1\n Mg Mg16 1 0.758333 0.516667 0.408333 1\n Mg Mg17 1 0.358333 0.716667 0.475000 1\n Mg Mg18 1 0.058333 0.116667 0.441667 1\n Mg Mg19 1 0.408333 0.816667 0.591667 1\n Mg Mg20 1 0.108333 0.216667 0.558333 1\n Mg Mg21 1 0.808333 0.616667 0.525000 1\n Mg Mg22 1 0.658333 0.316667 0.508333 1\n Mg Mg23 1 0.258333 0.516667 0.575000 1\n Mg Mg24 1 0.958333 0.916667 0.541667 1\n Mg Mg25 1 0.308333 0.616667 0.691667 1\n Mg Mg26 1 0.008333 0.016667 0.658333 1\n Mg Mg27 1 0.708333 0.416667 0.625000 1\n Mg Mg28 1 0.558333 0.116667 0.608333 1\n Mg Mg29 1 0.158333 0.316667 0.675000 1\n Mg Mg30 1 0.858333 0.716667 0.641667 1\n Mg Mg31 1 0.208333 0.416667 0.791667 1\n Mg Mg32 1 0.908333 0.816667 0.758333 1\n Mg Mg33 1 0.608333 0.216667 0.725000 1\n Mg Mg34 1 0.458333 0.916667 0.708333 1\n Mg Mg35 1 0.058333 0.116667 0.775000 1\n Mg Mg36 1 0.758333 0.516667 0.741667 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.13896500\n_cell_length_b 10.66071945\n_cell_length_c 25.81351654\n_cell_angle_alpha 95.01270976\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.94695211\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg36\n_cell_volume 1366.92991522\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.698065 0.396131 0.281763 1\n Mg Mg2 1 0.408584 0.817169 0.258313 1\n Mg Mg3 1 0.117211 0.234423 0.229416 1\n Mg Mg4 1 0.968634 0.937270 0.215357 1\n Mg Mg5 1 0.551148 0.102296 0.266329 1\n Mg Mg6 1 0.263208 0.526417 0.244657 1\n Mg Mg7 1 0.605898 0.211797 0.386781 1\n Mg Mg8 1 0.315150 0.630302 0.360289 1\n Mg Mg9 1 0.010884 0.021769 0.328498 1\n Mg Mg10 1 0.849812 0.699626 0.296097 1\n Mg Mg11 1 0.461032 0.922066 0.376767 1\n Mg Mg12 1 0.165075 0.330150 0.346103 1\n Mg Mg13 1 0.510674 0.021348 0.494564 1\n Mg Mg14 1 0.212977 0.425956 0.462342 1\n Mg Mg15 1 0.903593 0.807186 0.419577 1\n Mg Mg16 1 0.753215 0.506432 0.402168 1\n Mg Mg17 1 0.362978 0.725958 0.478205 1\n Mg Mg18 1 0.059118 0.118237 0.442485 1\n Mg Mg19 1 0.413451 0.826902 0.597832 1\n Mg Mg20 1 0.107548 0.215097 0.557515 1\n Mg Mg21 1 0.803687 0.607376 0.521795 1\n Mg Mg22 1 0.655992 0.311986 0.505436 1\n Mg Mg23 1 0.263073 0.526148 0.580423 1\n Mg Mg24 1 0.953689 0.907378 0.537658 1\n Mg Mg25 1 0.316854 0.633708 0.703903 1\n Mg Mg26 1 0.001591 0.003184 0.653897 1\n Mg Mg27 1 0.705634 0.411268 0.623233 1\n Mg Mg28 1 0.560768 0.121537 0.613219 1\n Mg Mg29 1 0.155782 0.311565 0.671502 1\n Mg Mg30 1 0.851516 0.703032 0.639711 1\n Mg Mg31 1 0.198032 0.396064 0.784643 1\n Mg Mg32 1 0.903458 0.806917 0.755343 1\n Mg Mg33 1 0.615518 0.231038 0.733671 1\n Mg Mg34 1 0.468601 0.937203 0.718237 1\n Mg Mg35 1 0.049455 0.098911 0.770584 1\n Mg Mg36 1 0.758082 0.516165 0.741687 1\n", "surface_energy": 0.6947008841400125, "surface_energy_EV_PER_ANG2": 0.04335982072662532, "tasks": { "OUC": 2615, "slab": 2628 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57876248\n_cell_length_b 7.00277659\n_cell_length_c 34.57886399\n_cell_angle_alpha 86.40027437\n_cell_angle_beta 90.00000117\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg24\n_cell_volume 1106.55093992\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.500000 0.187500 0.739583 1\n Mg Mg2 1 0.500000 0.854167 0.572917 1\n Mg Mg3 1 0.500000 0.520833 0.406250 1\n Mg Mg4 1 0.500000 0.604167 0.697917 1\n Mg Mg5 1 0.500000 0.270833 0.531250 1\n Mg Mg6 1 0.500000 0.937500 0.364583 1\n Mg Mg7 1 0.000000 0.895833 0.718750 1\n Mg Mg8 1 0.000000 0.562500 0.552083 1\n Mg Mg9 1 0.000000 0.229167 0.385417 1\n Mg Mg10 1 0.000000 0.312500 0.677083 1\n Mg Mg11 1 0.000000 0.979167 0.510417 1\n Mg Mg12 1 0.000000 0.645833 0.343750 1\n Mg Mg13 1 0.000000 0.729167 0.635417 1\n Mg Mg14 1 0.000000 0.395833 0.468750 1\n Mg Mg15 1 0.000000 0.062500 0.302083 1\n Mg Mg16 1 0.000000 0.479167 0.260417 1\n Mg Mg17 1 0.000000 0.145833 0.593750 1\n Mg Mg18 1 0.000000 0.812500 0.427083 1\n Mg Mg19 1 0.500000 0.020833 0.656250 1\n Mg Mg20 1 0.500000 0.687500 0.489583 1\n Mg Mg21 1 0.500000 0.354167 0.322917 1\n Mg Mg22 1 0.500000 0.437500 0.614583 1\n Mg Mg23 1 0.500000 0.104167 0.447917 1\n Mg Mg24 1 0.500000 0.770833 0.281250 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57876248\n_cell_length_b 7.00277659\n_cell_length_c 34.57886399\n_cell_angle_alpha 86.40027437\n_cell_angle_beta 90.00000117\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg24\n_cell_volume 1106.55093992\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.500000 0.187334 0.736077 1\n Mg Mg2 1 0.500000 0.853036 0.572640 1\n Mg Mg3 1 0.500000 0.521691 0.406292 1\n Mg Mg4 1 0.500000 0.607189 0.699596 1\n Mg Mg5 1 0.500000 0.270122 0.531267 1\n Mg Mg6 1 0.500000 0.938957 0.364549 1\n Mg Mg7 1 0.000000 0.896444 0.717977 1\n Mg Mg8 1 0.000000 0.562191 0.552206 1\n Mg Mg9 1 0.000000 0.229537 0.385150 1\n Mg Mg10 1 0.000000 0.318590 0.679212 1\n Mg Mg11 1 0.000000 0.978899 0.510315 1\n Mg Mg12 1 0.000000 0.648218 0.344596 1\n Mg Mg13 1 0.000000 0.727710 0.635451 1\n Mg Mg14 1 0.000000 0.396544 0.468733 1\n Mg Mg15 1 0.000000 0.059478 0.300404 1\n Mg Mg16 1 0.000000 0.479333 0.263923 1\n Mg Mg17 1 0.000000 0.144975 0.593708 1\n Mg Mg18 1 0.000000 0.813631 0.427360 1\n Mg Mg19 1 0.500000 0.018448 0.655404 1\n Mg Mg20 1 0.500000 0.687768 0.489685 1\n Mg Mg21 1 0.500000 0.348077 0.320788 1\n Mg Mg22 1 0.500000 0.437130 0.614850 1\n Mg Mg23 1 0.500000 0.104476 0.447794 1\n Mg Mg24 1 0.500000 0.770222 0.282023 1\n", "surface_energy": 0.7668508406372205, "surface_energy_EV_PER_ANG2": 0.04786306701661024, "tasks": { "OUC": 2779, "slab": 2800 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08037555\n_cell_length_b 8.77133964\n_cell_length_c 25.93563158\n_cell_angle_alpha 81.08460743\n_cell_angle_beta 84.37932415\n_cell_angle_gamma 73.16593173\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg24\n_cell_volume 1091.12273687\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.635417 0.364583 0.364583 1\n Mg Mg2 1 0.385417 0.947917 0.281250 1\n Mg Mg3 1 0.010417 0.656250 0.322917 1\n Mg Mg4 1 0.822917 0.010417 0.343750 1\n Mg Mg5 1 0.572917 0.593750 0.260417 1\n Mg Mg6 1 0.197917 0.302083 0.302083 1\n Mg Mg7 1 0.510417 0.489583 0.489583 1\n Mg Mg8 1 0.260417 0.072917 0.406250 1\n Mg Mg9 1 0.885417 0.781250 0.447917 1\n Mg Mg10 1 0.697917 0.135417 0.468750 1\n Mg Mg11 1 0.447917 0.718750 0.385417 1\n Mg Mg12 1 0.072917 0.427083 0.427083 1\n Mg Mg13 1 0.385417 0.614583 0.614583 1\n Mg Mg14 1 0.135417 0.197917 0.531250 1\n Mg Mg15 1 0.760417 0.906250 0.572917 1\n Mg Mg16 1 0.572917 0.260417 0.593750 1\n Mg Mg17 1 0.322917 0.843750 0.510417 1\n Mg Mg18 1 0.947917 0.552083 0.552083 1\n Mg Mg19 1 0.260417 0.739583 0.739583 1\n Mg Mg20 1 0.010417 0.322917 0.656250 1\n Mg Mg21 1 0.635417 0.031250 0.697917 1\n Mg Mg22 1 0.447917 0.385417 0.718750 1\n Mg Mg23 1 0.197917 0.968750 0.635417 1\n Mg Mg24 1 0.822917 0.677083 0.677083 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08037555\n_cell_length_b 8.77133964\n_cell_length_c 25.93563158\n_cell_angle_alpha 81.08460743\n_cell_angle_beta 84.37932415\n_cell_angle_gamma 73.16593173\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg24\n_cell_volume 1091.12273687\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.635395 0.359134 0.370076 1\n Mg Mg2 1 0.396657 0.925810 0.280877 1\n Mg Mg3 1 0.002760 0.679344 0.315137 1\n Mg Mg4 1 0.815244 0.036475 0.333037 1\n Mg Mg5 1 0.588387 0.558214 0.265013 1\n Mg Mg6 1 0.197272 0.308434 0.297023 1\n Mg Mg7 1 0.511800 0.484323 0.492077 1\n Mg Mg8 1 0.258811 0.079402 0.402977 1\n Mg Mg9 1 0.882039 0.791098 0.444824 1\n Mg Mg10 1 0.699558 0.129402 0.471484 1\n Mg Mg11 1 0.450206 0.712447 0.387141 1\n Mg Mg12 1 0.066733 0.441904 0.424630 1\n Mg Mg13 1 0.383128 0.620886 0.612859 1\n Mg Mg14 1 0.133776 0.203932 0.528516 1\n Mg Mg15 1 0.766601 0.891429 0.575370 1\n Mg Mg16 1 0.574523 0.253932 0.597023 1\n Mg Mg17 1 0.321534 0.849010 0.507923 1\n Mg Mg18 1 0.951295 0.542235 0.555176 1\n Mg Mg19 1 0.244947 0.775119 0.734987 1\n Mg Mg20 1 0.018090 0.296859 0.666963 1\n Mg Mg21 1 0.636062 0.024899 0.702977 1\n Mg Mg22 1 0.436677 0.407524 0.719123 1\n Mg Mg23 1 0.197939 0.974199 0.629924 1\n Mg Mg24 1 0.830574 0.653989 0.684863 1\n", "surface_energy": 0.70108801318173, "surface_energy_EV_PER_ANG2": 0.0437584739837743, "tasks": { "OUC": 2607, "slab": 2643 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.02349305\n_cell_length_b 5.02349305\n_cell_length_c 24.99367329\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg12\n_cell_volume 546.225953513\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.666667 0.666667 0.083333 1\n Mg Mg2 1 0.000000 0.000000 0.000000 1\n Mg Mg3 1 0.333333 0.333333 0.166667 1\n Mg Mg4 1 0.666667 0.666667 0.208333 1\n Mg Mg5 1 0.000000 0.000000 0.125000 1\n Mg Mg6 1 0.333333 0.333333 0.041667 1\n Mg Mg7 1 0.666667 0.666667 0.333333 1\n Mg Mg8 1 0.000000 0.000000 0.250000 1\n Mg Mg9 1 0.333333 0.333333 0.416667 1\n Mg Mg10 1 0.666667 0.666667 0.458333 1\n Mg Mg11 1 0.000000 0.000000 0.375000 1\n Mg Mg12 1 0.333333 0.333333 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.02349305\n_cell_length_b 5.02349305\n_cell_length_c 24.99367329\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg12\n_cell_volume 546.225953513\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.666667 0.666667 0.075292 1\n Mg Mg2 1 0.000000 0.000000 0.004718 1\n Mg Mg3 1 0.333333 0.333333 0.166553 1\n Mg Mg4 1 0.666667 0.666667 0.206307 1\n Mg Mg5 1 0.000000 0.000000 0.126838 1\n Mg Mg6 1 0.333333 0.333333 0.041026 1\n Mg Mg7 1 0.666667 0.666667 0.331495 1\n Mg Mg8 1 0.000000 0.000000 0.252026 1\n Mg Mg9 1 0.333333 0.333333 0.417308 1\n Mg Mg10 1 0.666667 0.666667 0.453615 1\n Mg Mg11 1 0.000000 0.000000 0.383041 1\n Mg Mg12 1 0.333333 0.333333 0.291781 1\n", "surface_energy": 0.7584742619191247, "surface_energy_EV_PER_ANG2": 0.04734024207164314, "tasks": { "OUC": 925, "slab": 1089 } } ], "weighted_surface_energy": 0.4858701829028425, "weighted_surface_energy_EV_PER_ANG2": 0.030325632956635103 }, { "e_above_hull": 0.045135360000000624, "material_id": "mp-133", "polymorph": 1, "pretty_formula": "Sb", "shape_factor": 5.719105757981619, "spacegroup": { "number": 221, "symbol": "Pm-3m" }, "surface_anisotropy": 0.0, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.10928900\n_cell_length_b 11.20343740\n_cell_length_c 26.36445795\n_cell_angle_alpha 78.69078098\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb15\n_cell_volume 900.566195544\n_cell_formula_units_Z 15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.000000 0.400000 0.366667 1\n Sb Sb2 1 0.000000 0.400000 0.533333 1\n Sb Sb3 1 0.000000 0.400000 0.700000 1\n Sb Sb4 1 0.000000 0.200000 0.300000 1\n Sb Sb5 1 0.000000 0.200000 0.466667 1\n Sb Sb6 1 0.000000 0.200000 0.633333 1\n Sb Sb7 1 0.000000 0.000000 0.733333 1\n Sb Sb8 1 0.000000 0.000000 0.400000 1\n Sb Sb9 1 0.000000 0.000000 0.566667 1\n Sb Sb10 1 0.000000 0.800000 0.333333 1\n Sb Sb11 1 0.000000 0.800000 0.500000 1\n Sb Sb12 1 0.000000 0.800000 0.666667 1\n Sb Sb13 1 0.000000 0.600000 0.266667 1\n Sb Sb14 1 0.000000 0.600000 0.433333 1\n Sb Sb15 1 0.000000 0.600000 0.600000 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.10928900\n_cell_length_b 11.20343740\n_cell_length_c 26.36445795\n_cell_angle_alpha 78.69078098\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb15\n_cell_volume 900.566195544\n_cell_formula_units_Z 15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.000000 0.399208 0.360903 1\n Sb Sb2 1 0.000000 0.402471 0.530766 1\n Sb Sb3 1 0.000000 0.400371 0.697201 1\n Sb Sb4 1 0.000000 0.199629 0.302799 1\n Sb Sb5 1 0.000000 0.197529 0.469234 1\n Sb Sb6 1 0.000000 0.200792 0.639097 1\n Sb Sb7 1 0.000000 0.001754 0.729443 1\n Sb Sb8 1 0.000000 0.008558 0.397488 1\n Sb Sb9 1 0.000000 0.993174 0.566260 1\n Sb Sb10 1 0.000000 0.789579 0.333294 1\n Sb Sb11 1 0.000000 0.800000 0.500000 1\n Sb Sb12 1 0.000000 0.810421 0.666706 1\n Sb Sb13 1 0.000000 0.598246 0.270557 1\n Sb Sb14 1 0.000000 0.606826 0.433740 1\n Sb Sb15 1 0.000000 0.591442 0.602512 1\n", "surface_energy": 0.2946023215817962, "surface_energy_EV_PER_ANG2": 0.0183876314843725, "tasks": { "OUC": 2282, "slab": 2620 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.10057900\n_cell_length_b 4.39843328\n_cell_length_c 26.39059828\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb6\n_cell_volume 359.90679465\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.000000 0.500000 0.083333 1\n Sb Sb2 1 0.000000 0.000000 0.000000 1\n Sb Sb3 1 0.000000 0.500000 0.250000 1\n Sb Sb4 1 0.000000 0.000000 0.166667 1\n Sb Sb5 1 0.000000 0.500000 0.416667 1\n Sb Sb6 1 0.000000 0.000000 0.333333 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.10057900\n_cell_length_b 4.39843328\n_cell_length_c 26.39059828\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb6\n_cell_volume 359.90679465\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.000000 0.500000 0.073620 1\n Sb Sb2 1 0.000000 0.000000 0.001252 1\n Sb Sb3 1 0.000000 0.500000 0.244980 1\n Sb Sb4 1 0.000000 0.000000 0.171687 1\n Sb Sb5 1 0.000000 0.500000 0.415415 1\n Sb Sb6 1 0.000000 0.000000 0.343046 1\n", "surface_energy": 0.29576180101663446, "surface_energy_EV_PER_ANG2": 0.018460000501856956, "tasks": { "OUC": 957, "slab": 1109 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.10858200\n_cell_length_b 9.82527019\n_cell_length_c 24.86865700\n_cell_angle_alpha 108.44453063\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb12\n_cell_volume 720.536857117\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.000000 0.666667 0.312500 1\n Sb Sb2 1 0.000000 0.333333 0.270833 1\n Sb Sb3 1 0.000000 0.000000 0.354167 1\n Sb Sb4 1 0.000000 0.666667 0.437500 1\n Sb Sb5 1 0.000000 0.333333 0.395833 1\n Sb Sb6 1 0.000000 0.000000 0.479167 1\n Sb Sb7 1 0.000000 0.666667 0.562500 1\n Sb Sb8 1 0.000000 0.333333 0.520833 1\n Sb Sb9 1 0.000000 0.000000 0.604167 1\n Sb Sb10 1 0.000000 0.666667 0.687500 1\n Sb Sb11 1 0.000000 0.333333 0.645833 1\n Sb Sb12 1 0.000000 0.000000 0.729167 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.10858200\n_cell_length_b 9.82527019\n_cell_length_c 24.86865700\n_cell_angle_alpha 108.44453063\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb12\n_cell_volume 720.536857117\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.000000 0.653366 0.312934 1\n Sb Sb2 1 0.000000 0.340531 0.275076 1\n Sb Sb3 1 0.000000 0.004286 0.356597 1\n Sb Sb4 1 0.000000 0.668062 0.436843 1\n Sb Sb5 1 0.000000 0.329924 0.390845 1\n Sb Sb6 1 0.000000 0.997588 0.472992 1\n Sb Sb7 1 0.000000 0.665272 0.563157 1\n Sb Sb8 1 0.000000 0.335745 0.527008 1\n Sb Sb9 1 0.000000 0.003409 0.609155 1\n Sb Sb10 1 0.000000 0.679968 0.687066 1\n Sb Sb11 1 0.000000 0.329047 0.643403 1\n Sb Sb12 1 0.000000 0.992802 0.724924 1\n", "surface_energy": 0.28052736753443075, "surface_energy_EV_PER_ANG2": 0.017509141909705057, "tasks": { "OUC": 2281, "slab": 2619 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11402700\n_cell_length_b 6.94135606\n_cell_length_c 27.76542423\n_cell_angle_alpha 89.99999539\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb10\n_cell_volume 600.165475965\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.000000 0.600000 0.200000 1\n Sb Sb2 1 0.000000 0.200000 0.150000 1\n Sb Sb3 1 0.000000 0.800000 0.100000 1\n Sb Sb4 1 0.000000 0.400000 0.050000 1\n Sb Sb5 1 0.000000 0.000000 0.000000 1\n Sb Sb6 1 0.000000 0.600000 0.450000 1\n Sb Sb7 1 0.000000 0.200000 0.400000 1\n Sb Sb8 1 0.000000 0.800000 0.350000 1\n Sb Sb9 1 0.000000 0.400000 0.300000 1\n Sb Sb10 1 0.000000 0.000000 0.250000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11402700\n_cell_length_b 6.94135606\n_cell_length_c 27.76542423\n_cell_angle_alpha 89.99999539\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb10\n_cell_volume 600.165475965\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.000000 0.599213 0.200537 1\n Sb Sb2 1 0.000000 0.204317 0.148379 1\n Sb Sb3 1 0.000000 0.809548 0.097176 1\n Sb Sb4 1 0.000000 0.384659 0.050073 1\n Sb Sb5 1 0.000000 0.003464 0.003517 1\n Sb Sb6 1 0.000000 0.596536 0.446483 1\n Sb Sb7 1 0.000000 0.215341 0.399927 1\n Sb Sb8 1 0.000000 0.790452 0.352824 1\n Sb Sb9 1 0.000000 0.395683 0.301621 1\n Sb Sb10 1 0.000000 0.000787 0.249463 1\n", "surface_energy": 0.3243449812900174, "surface_energy_EV_PER_ANG2": 0.020244022374788544, "tasks": { "OUC": 960, "slab": 1119 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38312301\n_cell_length_b 10.30355765\n_cell_length_c 21.60744990\n_cell_angle_alpha 99.81121595\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb16\n_cell_volume 961.558529587\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.500000 0.625000 0.734375 1\n Sb Sb2 1 0.500000 0.875000 0.671875 1\n Sb Sb3 1 0.000000 0.250000 0.703125 1\n Sb Sb4 1 0.000000 0.500000 0.640625 1\n Sb Sb5 1 0.000000 0.750000 0.578125 1\n Sb Sb6 1 0.000000 0.000000 0.515625 1\n Sb Sb7 1 0.500000 0.125000 0.609375 1\n Sb Sb8 1 0.500000 0.375000 0.546875 1\n Sb Sb9 1 0.500000 0.625000 0.484375 1\n Sb Sb10 1 0.500000 0.875000 0.421875 1\n Sb Sb11 1 0.000000 0.250000 0.453125 1\n Sb Sb12 1 0.000000 0.500000 0.390625 1\n Sb Sb13 1 0.000000 0.750000 0.328125 1\n Sb Sb14 1 0.000000 0.000000 0.265625 1\n Sb Sb15 1 0.500000 0.125000 0.359375 1\n Sb Sb16 1 0.500000 0.375000 0.296875 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38312301\n_cell_length_b 10.30355765\n_cell_length_c 21.60744990\n_cell_angle_alpha 99.81121595\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb16\n_cell_volume 961.558529587\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.500000 0.627810 0.733895 1\n Sb Sb2 1 0.500000 0.852557 0.672495 1\n Sb Sb3 1 0.000000 0.253385 0.699865 1\n Sb Sb4 1 0.000000 0.499401 0.655031 1\n Sb Sb5 1 0.000000 0.761767 0.579245 1\n Sb Sb6 1 0.000000 0.994243 0.518256 1\n Sb Sb7 1 0.500000 0.145238 0.610551 1\n Sb Sb8 1 0.500000 0.370722 0.541692 1\n Sb Sb9 1 0.500000 0.630757 0.481744 1\n Sb Sb10 1 0.500000 0.863233 0.420755 1\n Sb Sb11 1 0.000000 0.254278 0.458308 1\n Sb Sb12 1 0.000000 0.479762 0.389449 1\n Sb Sb13 1 0.000000 0.772443 0.327505 1\n Sb Sb14 1 0.000000 0.997190 0.266105 1\n Sb Sb15 1 0.500000 0.125599 0.344969 1\n Sb Sb16 1 0.500000 0.371615 0.300135 1\n", "surface_energy": 0.3083440050942179, "surface_energy_EV_PER_ANG2": 0.019245319947398178, "tasks": { "OUC": 2292, "slab": 2624 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38543561\n_cell_length_b 6.97510583\n_cell_length_c 37.21968422\n_cell_angle_alpha 90.73866240\n_cell_angle_beta 89.96258442\n_cell_angle_gamma 71.85103909\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb18\n_cell_volume 1081.76449616\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.777717 0.444490 0.027783 1\n Sb Sb2 1 0.555354 0.888878 0.055549 1\n Sb Sb3 1 0.000000 0.000000 0.250000 1\n Sb Sb4 1 0.333410 0.333303 0.083354 1\n Sb Sb5 1 0.111193 0.777895 0.111096 1\n Sb Sb6 1 0.888807 0.222105 0.138904 1\n Sb Sb7 1 0.666590 0.666697 0.166646 1\n Sb Sb8 1 0.444646 0.111122 0.194451 1\n Sb Sb9 1 0.222283 0.555510 0.222217 1\n Sb Sb10 1 0.777717 0.444490 0.277783 1\n Sb Sb11 1 0.555354 0.888878 0.305549 1\n Sb Sb12 1 0.000000 0.000000 0.500000 1\n Sb Sb13 1 0.333410 0.333303 0.333354 1\n Sb Sb14 1 0.111193 0.777895 0.361096 1\n Sb Sb15 1 0.888807 0.222105 0.388904 1\n Sb Sb16 1 0.666590 0.666697 0.416646 1\n Sb Sb17 1 0.444646 0.111122 0.444451 1\n Sb Sb18 1 0.222283 0.555510 0.472217 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38543561\n_cell_length_b 6.97510583\n_cell_length_c 37.21968422\n_cell_angle_alpha 90.73866240\n_cell_angle_beta 89.96258442\n_cell_angle_gamma 71.85103909\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb18\n_cell_volume 1081.76449616\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.781889 0.440922 0.028256 1\n Sb Sb2 1 0.576066 0.859576 0.055203 1\n Sb Sb3 1 0.993102 0.012972 0.250993 1\n Sb Sb4 1 0.330948 0.341640 0.077468 1\n Sb Sb5 1 0.116008 0.778296 0.106346 1\n Sb Sb6 1 0.890717 0.222534 0.140314 1\n Sb Sb7 1 0.677360 0.650278 0.168170 1\n Sb Sb8 1 0.444494 0.112311 0.192120 1\n Sb Sb9 1 0.225850 0.552864 0.220963 1\n Sb Sb10 1 0.785153 0.430347 0.276972 1\n Sb Sb11 1 0.552380 0.890731 0.306728 1\n Sb Sb12 1 0.994355 0.004501 0.499482 1\n Sb Sb13 1 0.334246 0.331130 0.335639 1\n Sb Sb14 1 0.100734 0.794039 0.359674 1\n Sb Sb15 1 0.888096 0.220937 0.387555 1\n Sb Sb16 1 0.661581 0.667260 0.421350 1\n Sb Sb17 1 0.445576 0.103287 0.450196 1\n Sb Sb18 1 0.201446 0.586377 0.472572 1\n", "surface_energy": 0.266933793301619, "surface_energy_EV_PER_ANG2": 0.016660697701233317, "tasks": { "OUC": 958, "slab": 1131 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.94987620\n_cell_length_b 6.94987620\n_cell_length_c 30.47141943\n_cell_angle_alpha 89.93285009\n_cell_angle_beta 89.93285009\n_cell_angle_gamma 78.40555157\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb24\n_cell_volume 1441.75931104\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.500000 0.500000 0.000000 1\n Sb Sb2 1 0.416667 0.916667 0.041665 1\n Sb Sb3 1 0.916667 0.416667 0.041665 1\n Sb Sb4 1 0.833333 0.833333 0.083335 1\n Sb Sb5 1 0.000000 0.000000 0.250000 1\n Sb Sb6 1 0.333333 0.333333 0.083335 1\n Sb Sb7 1 0.250000 0.750000 0.125000 1\n Sb Sb8 1 0.750000 0.250000 0.125000 1\n Sb Sb9 1 0.666667 0.666667 0.166665 1\n Sb Sb10 1 0.166667 0.166667 0.166665 1\n Sb Sb11 1 0.083333 0.583333 0.208335 1\n Sb Sb12 1 0.583333 0.083333 0.208335 1\n Sb Sb13 1 0.500000 0.500000 0.250000 1\n Sb Sb14 1 0.416667 0.916667 0.291665 1\n Sb Sb15 1 0.916667 0.416667 0.291665 1\n Sb Sb16 1 0.833333 0.833333 0.333335 1\n Sb Sb17 1 0.000000 0.000000 0.500000 1\n Sb Sb18 1 0.333333 0.333333 0.333335 1\n Sb Sb19 1 0.250000 0.750000 0.375000 1\n Sb Sb20 1 0.750000 0.250000 0.375000 1\n Sb Sb21 1 0.666667 0.666667 0.416665 1\n Sb Sb22 1 0.166667 0.166667 0.416665 1\n Sb Sb23 1 0.083333 0.583333 0.458335 1\n Sb Sb24 1 0.583333 0.083333 0.458335 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.94987620\n_cell_length_b 6.94987620\n_cell_length_c 30.47141943\n_cell_angle_alpha 89.93285009\n_cell_angle_beta 89.93285009\n_cell_angle_gamma 78.40555157\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb24\n_cell_volume 1441.75931104\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.502396 0.502396 0.003590 1\n Sb Sb2 1 0.418481 0.894122 0.040982 1\n Sb Sb3 1 0.894122 0.418481 0.040982 1\n Sb Sb4 1 0.816512 0.816512 0.078406 1\n Sb Sb5 1 0.001829 0.001829 0.250478 1\n Sb Sb6 1 0.344988 0.344988 0.083838 1\n Sb Sb7 1 0.260082 0.748323 0.122991 1\n Sb Sb8 1 0.748323 0.260082 0.122991 1\n Sb Sb9 1 0.668874 0.668874 0.163069 1\n Sb Sb10 1 0.171667 0.171667 0.168242 1\n Sb Sb11 1 0.088641 0.577720 0.208820 1\n Sb Sb12 1 0.577720 0.088641 0.208820 1\n Sb Sb13 1 0.498186 0.498186 0.249497 1\n Sb Sb14 1 0.411364 0.922277 0.291183 1\n Sb Sb15 1 0.922277 0.411364 0.291183 1\n Sb Sb16 1 0.831123 0.831123 0.336932 1\n Sb Sb17 1 0.997598 0.997598 0.496415 1\n Sb Sb18 1 0.328282 0.328282 0.331754 1\n Sb Sb19 1 0.239938 0.751673 0.377017 1\n Sb Sb20 1 0.751673 0.239938 0.377017 1\n Sb Sb21 1 0.683494 0.683494 0.421590 1\n Sb Sb22 1 0.155015 0.155015 0.416159 1\n Sb Sb23 1 0.081529 0.605886 0.459022 1\n Sb Sb24 1 0.605886 0.081529 0.459022 1\n", "surface_energy": 0.3389702400401501, "surface_energy_EV_PER_ANG2": 0.021156859269002796, "tasks": { "OUC": 962, "slab": 1125 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39092946\n_cell_length_b 9.33049229\n_cell_length_c 22.87442175\n_cell_angle_alpha 98.02914053\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.60930228\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb15\n_cell_volume 901.386816418\n_cell_formula_units_Z 15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.666667 0.333333 0.333333 1\n Sb Sb2 1 0.366667 0.733333 0.300000 1\n Sb Sb3 1 0.066667 0.133333 0.266667 1\n Sb Sb4 1 0.566667 0.133333 0.433333 1\n Sb Sb5 1 0.266667 0.533333 0.400000 1\n Sb Sb6 1 0.966667 0.933333 0.366667 1\n Sb Sb7 1 0.466667 0.933333 0.533333 1\n Sb Sb8 1 0.166667 0.333333 0.500000 1\n Sb Sb9 1 0.866667 0.733333 0.466667 1\n Sb Sb10 1 0.366667 0.733333 0.633333 1\n Sb Sb11 1 0.066667 0.133333 0.600000 1\n Sb Sb12 1 0.766667 0.533333 0.566667 1\n Sb Sb13 1 0.266667 0.533333 0.733333 1\n Sb Sb14 1 0.966667 0.933333 0.700000 1\n Sb Sb15 1 0.666667 0.333333 0.666667 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39092946\n_cell_length_b 9.33049229\n_cell_length_c 22.87442175\n_cell_angle_alpha 98.02914053\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.60930228\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb15\n_cell_volume 901.386816418\n_cell_formula_units_Z 15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.651495 0.302990 0.328001 1\n Sb Sb2 1 0.372462 0.744923 0.302020 1\n Sb Sb3 1 0.063875 0.127750 0.269175 1\n Sb Sb4 1 0.573641 0.147281 0.435214 1\n Sb Sb5 1 0.277612 0.555223 0.398344 1\n Sb Sb6 1 0.963021 0.926042 0.359913 1\n Sb Sb7 1 0.471348 0.942695 0.535071 1\n Sb Sb8 1 0.166667 0.333333 0.500000 1\n Sb Sb9 1 0.861986 0.723971 0.464929 1\n Sb Sb10 1 0.370313 0.740624 0.640087 1\n Sb Sb11 1 0.055722 0.111443 0.601656 1\n Sb Sb12 1 0.759693 0.519385 0.564786 1\n Sb Sb13 1 0.269459 0.538916 0.730825 1\n Sb Sb14 1 0.960872 0.921743 0.697980 1\n Sb Sb15 1 0.681839 0.363676 0.671999 1\n", "surface_energy": 0.35769898598870425, "surface_energy_EV_PER_ANG2": 0.02232581570090529, "tasks": { "OUC": 2284, "slab": 2623 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.38483129\n_cell_length_b 6.94079530\n_cell_length_c 25.09033744\n_cell_angle_alpha 93.20028472\n_cell_angle_beta 93.91125141\n_cell_angle_gamma 104.90447279\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb15\n_cell_volume 901.469435561\n_cell_formula_units_Z 15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.666667 0.666667 0.666667 1\n Sb Sb2 1 0.266667 0.400000 0.733333 1\n Sb Sb3 1 0.466667 0.033333 0.700000 1\n Sb Sb4 1 0.266667 0.566667 0.566667 1\n Sb Sb5 1 0.866667 0.300000 0.633333 1\n Sb Sb6 1 0.066667 0.933333 0.600000 1\n Sb Sb7 1 0.866667 0.466667 0.466667 1\n Sb Sb8 1 0.466667 0.200000 0.533333 1\n Sb Sb9 1 0.666667 0.833333 0.500000 1\n Sb Sb10 1 0.466667 0.366667 0.366667 1\n Sb Sb11 1 0.066667 0.100000 0.433333 1\n Sb Sb12 1 0.266667 0.733333 0.400000 1\n Sb Sb13 1 0.066667 0.266667 0.266667 1\n Sb Sb14 1 0.666667 0.000000 0.333333 1\n Sb Sb15 1 0.866667 0.633333 0.300000 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.38483129\n_cell_length_b 6.94079530\n_cell_length_c 25.09033744\n_cell_angle_alpha 93.20028472\n_cell_angle_beta 93.91125141\n_cell_angle_gamma 104.90447279\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb15\n_cell_volume 901.469435561\n_cell_formula_units_Z 15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.642124 0.645710 0.667813 1\n Sb Sb2 1 0.249212 0.392904 0.727649 1\n Sb Sb3 1 0.442206 0.052805 0.699255 1\n Sb Sb4 1 0.280290 0.575893 0.569744 1\n Sb Sb5 1 0.846243 0.295913 0.637373 1\n Sb Sb6 1 0.089001 0.933018 0.600131 1\n Sb Sb7 1 0.865093 0.472698 0.469005 1\n Sb Sb8 1 0.468241 0.193969 0.530995 1\n Sb Sb9 1 0.666667 0.833333 0.500000 1\n Sb Sb10 1 0.487091 0.370754 0.362627 1\n Sb Sb11 1 0.053044 0.090774 0.430256 1\n Sb Sb12 1 0.244333 0.733648 0.399869 1\n Sb Sb13 1 0.084122 0.273763 0.272351 1\n Sb Sb14 1 0.691210 0.020957 0.332187 1\n Sb Sb15 1 0.891128 0.613861 0.300745 1\n", "surface_energy": 0.3066406178395229, "surface_energy_EV_PER_ANG2": 0.019139002872412696, "tasks": { "OUC": 2305, "slab": 2625 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.10570300\n_cell_length_b 3.10570300\n_cell_length_c 24.84562100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb4\n_cell_volume 239.645732269\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.000000 0.000000 0.000000 1\n Sb Sb2 1 0.000000 0.000000 0.125000 1\n Sb Sb3 1 0.000000 0.000000 0.250000 1\n Sb Sb4 1 0.000000 0.000000 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.10570300\n_cell_length_b 3.10570300\n_cell_length_c 24.84562100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb4\n_cell_volume 239.645732269\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.000000 0.000000 0.003500 1\n Sb Sb2 1 0.000000 0.000000 0.122704 1\n Sb Sb3 1 0.000000 0.000000 0.252296 1\n Sb Sb4 1 0.000000 0.000000 0.371500 1\n", "surface_energy": 0.25123765078629395, "surface_energy_EV_PER_ANG2": 0.01568102149655054, "tasks": { "OUC": 961, "slab": 1117 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39948546\n_cell_length_b 9.82476122\n_cell_length_c 26.39690850\n_cell_angle_alpha 102.93807514\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 77.06192486\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb18\n_cell_volume 1082.26934282\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.833333 0.333333 0.263889 1\n Sb Sb2 1 0.666667 0.666667 0.291667 1\n Sb Sb3 1 0.000000 0.000000 0.402778 1\n Sb Sb4 1 0.500000 0.000000 0.319444 1\n Sb Sb5 1 0.333333 0.333333 0.347222 1\n Sb Sb6 1 0.166667 0.666667 0.375000 1\n Sb Sb7 1 0.833333 0.333333 0.430556 1\n Sb Sb8 1 0.666667 0.666667 0.458333 1\n Sb Sb9 1 0.000000 0.000000 0.569444 1\n Sb Sb10 1 0.500000 0.000000 0.486111 1\n Sb Sb11 1 0.333333 0.333333 0.513889 1\n Sb Sb12 1 0.166667 0.666667 0.541667 1\n Sb Sb13 1 0.833333 0.333333 0.597222 1\n Sb Sb14 1 0.666667 0.666667 0.625000 1\n Sb Sb15 1 0.000000 0.000000 0.736111 1\n Sb Sb16 1 0.500000 0.000000 0.652778 1\n Sb Sb17 1 0.333333 0.333333 0.680556 1\n Sb Sb18 1 0.166667 0.666667 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39948546\n_cell_length_b 9.82476122\n_cell_length_c 26.39690850\n_cell_angle_alpha 102.93807514\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 77.06192486\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb18\n_cell_volume 1082.26934282\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.841032 0.317936 0.266438 1\n Sb Sb2 1 0.685847 0.628307 0.287491 1\n Sb Sb3 1 0.007124 0.985752 0.382688 1\n Sb Sb4 1 0.497954 0.004092 0.311048 1\n Sb Sb5 1 0.344400 0.311199 0.339260 1\n Sb Sb6 1 0.164599 0.670803 0.363250 1\n Sb Sb7 1 0.831569 0.336861 0.440718 1\n Sb Sb8 1 0.675562 0.648877 0.461763 1\n Sb Sb9 1 0.001764 0.996472 0.559282 1\n Sb Sb10 1 0.493457 0.013086 0.487088 1\n Sb Sb11 1 0.339876 0.320247 0.512912 1\n Sb Sb12 1 0.157772 0.684457 0.538237 1\n Sb Sb13 1 0.826209 0.347581 0.617312 1\n Sb Sb14 1 0.668735 0.662531 0.636750 1\n Sb Sb15 1 0.992301 0.015397 0.733562 1\n Sb Sb16 1 0.488933 0.022134 0.660740 1\n Sb Sb17 1 0.335379 0.329241 0.688952 1\n Sb Sb18 1 0.147487 0.705027 0.712509 1\n", "surface_energy": 0.12293141477020003, "surface_energy_EV_PER_ANG2": 0.0076727757626288105, "tasks": { "OUC": 2283, "slab": 2626 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39356839\n_cell_length_b 7.61217076\n_cell_length_c 22.85709272\n_cell_angle_alpha 99.50975206\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.77345899\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb12\n_cell_volume 720.942292913\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.354167 0.708333 0.354167 1\n Sb Sb2 1 0.604167 0.208333 0.270833 1\n Sb Sb3 1 0.979167 0.958333 0.312500 1\n Sb Sb4 1 0.479167 0.958333 0.479167 1\n Sb Sb5 1 0.729167 0.458333 0.395833 1\n Sb Sb6 1 0.104167 0.208333 0.437500 1\n Sb Sb7 1 0.604167 0.208333 0.604167 1\n Sb Sb8 1 0.854167 0.708333 0.520833 1\n Sb Sb9 1 0.229167 0.458333 0.562500 1\n Sb Sb10 1 0.729167 0.458333 0.729167 1\n Sb Sb11 1 0.979167 0.958333 0.645833 1\n Sb Sb12 1 0.354167 0.708333 0.687500 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39356839\n_cell_length_b 7.61217076\n_cell_length_c 22.85709272\n_cell_angle_alpha 99.50975206\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.77345899\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb12\n_cell_volume 720.942292913\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.353727 0.707453 0.351631 1\n Sb Sb2 1 0.626268 0.252535 0.273925 1\n Sb Sb3 1 0.010703 0.021405 0.304403 1\n Sb Sb4 1 0.480632 0.961263 0.464723 1\n Sb Sb5 1 0.746276 0.492551 0.389783 1\n Sb Sb6 1 0.095408 0.190816 0.431574 1\n Sb Sb7 1 0.587058 0.174115 0.610217 1\n Sb Sb8 1 0.852702 0.705403 0.535277 1\n Sb Sb9 1 0.237926 0.475850 0.568426 1\n Sb Sb10 1 0.707066 0.414131 0.726075 1\n Sb Sb11 1 0.979607 0.959213 0.648369 1\n Sb Sb12 1 0.322631 0.645261 0.695597 1\n", "surface_energy": 0.08241834357008505, "surface_energy_EV_PER_ANG2": 0.0051441486305407605, "tasks": { "OUC": 2285, "slab": 2621 } }, { "area_fraction": 1.0, "initial_structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39525979\n_cell_length_b 4.39525979\n_cell_length_c 21.54962362\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb6\n_cell_volume 360.528349394\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.666667 0.666667 0.083333 1\n Sb Sb2 1 0.000000 0.000000 0.000000 1\n Sb Sb3 1 0.333333 0.333333 0.166667 1\n Sb Sb4 1 0.666667 0.666667 0.333333 1\n Sb Sb5 1 0.000000 0.000000 0.250000 1\n Sb Sb6 1 0.333333 0.333333 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39525979\n_cell_length_b 4.39525979\n_cell_length_c 21.54962362\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb\n_chemical_formula_sum Sb6\n_cell_volume 360.528349394\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.666667 0.666667 0.065439 1\n Sb Sb2 1 0.000000 0.000000 0.994595 1\n Sb Sb3 1 0.333333 0.333333 0.173280 1\n Sb Sb4 1 0.666667 0.666667 0.351227 1\n Sb Sb5 1 0.000000 0.000000 0.243387 1\n Sb Sb6 1 0.333333 0.333333 0.422072 1\n", "surface_energy": 0.03881969972860631, "surface_energy_EV_PER_ANG2": 0.002422935193147896, "tasks": { "OUC": 953, "slab": 1108 } } ], "weighted_surface_energy": 0.03881969972860631, "weighted_surface_energy_EV_PER_ANG2": 0.002422935193147896 }, { "e_above_hull": 0.07226417499999904, "material_id": "mp-8640", "polymorph": 1, "pretty_formula": "Hf", "shape_factor": 5.09513955920222, "spacegroup": { "number": 225, "symbol": "Fm-3m" }, "surface_anisotropy": 0.049978234446997886, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48038200\n_cell_length_b 8.38084993\n_cell_length_c 25.13636142\n_cell_angle_alpha 81.77864528\n_cell_angle_beta 84.88692859\n_cell_angle_gamma 74.49640819\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf20\n_cell_volume 898.882203786\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.400000 0.762500 0.437500 1\n Hf Hf2 1 0.200000 0.262500 0.337500 1\n Hf Hf3 1 0.000000 0.512500 0.487500 1\n Hf Hf4 1 0.800000 0.012500 0.387500 1\n Hf Hf5 1 0.600000 0.512500 0.287500 1\n Hf Hf6 1 0.000000 0.637500 0.362500 1\n Hf Hf7 1 0.800000 0.137500 0.262500 1\n Hf Hf8 1 0.600000 0.387500 0.412500 1\n Hf Hf9 1 0.400000 0.887500 0.312500 1\n Hf Hf10 1 0.200000 0.137500 0.462500 1\n Hf Hf11 1 0.400000 0.512500 0.687500 1\n Hf Hf12 1 0.200000 0.012500 0.587500 1\n Hf Hf13 1 0.000000 0.262500 0.737500 1\n Hf Hf14 1 0.800000 0.762500 0.637500 1\n Hf Hf15 1 0.600000 0.262500 0.537500 1\n Hf Hf16 1 0.000000 0.387500 0.612500 1\n Hf Hf17 1 0.800000 0.887500 0.512500 1\n Hf Hf18 1 0.600000 0.137500 0.662500 1\n Hf Hf19 1 0.400000 0.637500 0.562500 1\n Hf Hf20 1 0.200000 0.887500 0.712500 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48038200\n_cell_length_b 8.38084993\n_cell_length_c 25.13636142\n_cell_angle_alpha 81.77864528\n_cell_angle_beta 84.88692859\n_cell_angle_gamma 74.49640819\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf20\n_cell_volume 898.882203786\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.399958 0.762360 0.437725 1\n Hf Hf2 1 0.199494 0.264769 0.336243 1\n Hf Hf3 1 0.002126 0.511131 0.484617 1\n Hf Hf4 1 0.801844 0.007819 0.388494 1\n Hf Hf5 1 0.604297 0.499746 0.291660 1\n Hf Hf6 1 0.002211 0.635078 0.360500 1\n Hf Hf7 1 0.798237 0.131488 0.272037 1\n Hf Hf8 1 0.600560 0.387861 0.411019 1\n Hf Hf9 1 0.394412 0.891927 0.319249 1\n Hf Hf10 1 0.199977 0.137680 0.462367 1\n Hf Hf11 1 0.405588 0.508073 0.680751 1\n Hf Hf12 1 0.199440 0.012139 0.588981 1\n Hf Hf13 1 0.001763 0.268512 0.727963 1\n Hf Hf14 1 0.797789 0.764922 0.639500 1\n Hf Hf15 1 0.600023 0.262320 0.537633 1\n Hf Hf16 1 0.998156 0.392181 0.611506 1\n Hf Hf17 1 0.797874 0.888869 0.515383 1\n Hf Hf18 1 0.600506 0.135231 0.663757 1\n Hf Hf19 1 0.400042 0.637640 0.562275 1\n Hf Hf20 1 0.195703 0.900254 0.708340 1\n", "surface_energy": 1.7545792042634956, "surface_energy_EV_PER_ANG2": 0.10951222531076699, "tasks": { "OUC": 2304, "slab": 2594 } }, { "area_fraction": 0.07533217437541388, "initial_structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.17488541\n_cell_length_b 4.45941900\n_cell_length_c 25.39908749\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf8\n_cell_volume 359.603945817\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.000000 0.000000 0.875000 1\n Hf Hf2 1 0.000000 0.000000 0.000000 1\n Hf Hf3 1 0.500000 0.500000 0.937500 1\n Hf Hf4 1 0.500000 0.500000 0.812500 1\n Hf Hf5 1 0.000000 0.000000 0.625000 1\n Hf Hf6 1 0.000000 0.000000 0.750000 1\n Hf Hf7 1 0.500000 0.500000 0.687500 1\n Hf Hf8 1 0.500000 0.500000 0.562500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.17488541\n_cell_length_b 4.45941900\n_cell_length_c 25.39908749\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf8\n_cell_volume 359.603945817\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.000000 0.000000 0.874676 1\n Hf Hf2 1 0.000000 0.000000 0.993300 1\n Hf Hf3 1 0.500000 0.500000 0.937515 1\n Hf Hf4 1 0.500000 0.500000 0.811999 1\n Hf Hf5 1 0.000000 0.000000 0.624985 1\n Hf Hf6 1 0.000000 0.000000 0.750501 1\n Hf Hf7 1 0.500000 0.500000 0.687824 1\n Hf Hf8 1 0.500000 0.500000 0.569200 1\n", "surface_energy": 1.7195496210642573, "surface_energy_EV_PER_ANG2": 0.10732585059565829, "tasks": { "OUC": 1333, "slab": 1741 } }, { "area_fraction": 0.11397299471400744, "initial_structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47977900\n_cell_length_b 7.08469257\n_cell_length_c 25.53909637\n_cell_angle_alpha 93.17216011\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf18\n_cell_volume 809.314230199\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.000000 0.986112 0.347222 1\n Hf Hf2 1 0.000000 0.374999 0.291667 1\n Hf Hf3 1 0.000000 0.597222 0.402778 1\n Hf Hf4 1 0.500000 0.680556 0.319444 1\n Hf Hf5 1 0.500000 0.069445 0.263889 1\n Hf Hf6 1 0.500000 0.291666 0.375000 1\n Hf Hf7 1 0.000000 0.819445 0.513889 1\n Hf Hf8 1 0.000000 0.208333 0.458333 1\n Hf Hf9 1 0.000000 0.430556 0.569444 1\n Hf Hf10 1 0.500000 0.513889 0.486111 1\n Hf Hf11 1 0.500000 0.902778 0.430556 1\n Hf Hf12 1 0.500000 0.124999 0.541667 1\n Hf Hf13 1 0.000000 0.652778 0.680556 1\n Hf Hf14 1 0.000000 0.041666 0.625000 1\n Hf Hf15 1 0.000000 0.263889 0.736111 1\n Hf Hf16 1 0.500000 0.347222 0.652778 1\n Hf Hf17 1 0.500000 0.736112 0.597222 1\n Hf Hf18 1 0.500000 0.958333 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47977900\n_cell_length_b 7.08469257\n_cell_length_c 25.53909637\n_cell_angle_alpha 93.17216011\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf18\n_cell_volume 809.314230199\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.000000 0.989106 0.345003 1\n Hf Hf2 1 0.000000 0.371944 0.297873 1\n Hf Hf3 1 0.000000 0.597159 0.401559 1\n Hf Hf4 1 0.500000 0.684856 0.323215 1\n Hf Hf5 1 0.500000 0.080288 0.269657 1\n Hf Hf6 1 0.500000 0.291334 0.373448 1\n Hf Hf7 1 0.000000 0.817999 0.513528 1\n Hf Hf8 1 0.000000 0.205912 0.456502 1\n Hf Hf9 1 0.000000 0.433722 0.570934 1\n Hf Hf10 1 0.500000 0.515335 0.486472 1\n Hf Hf11 1 0.500000 0.899612 0.429066 1\n Hf Hf12 1 0.500000 0.127420 0.543498 1\n Hf Hf13 1 0.000000 0.648478 0.676785 1\n Hf Hf14 1 0.000000 0.041998 0.626552 1\n Hf Hf15 1 0.000000 0.253046 0.730343 1\n Hf Hf16 1 0.500000 0.344228 0.654997 1\n Hf Hf17 1 0.500000 0.736175 0.598441 1\n Hf Hf18 1 0.500000 0.961388 0.702127 1\n", "surface_energy": 1.6864311976785116, "surface_energy_EV_PER_ANG2": 0.10525876109924563, "tasks": { "OUC": 2295, "slab": 2589 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48025400\n_cell_length_b 5.48722526\n_cell_length_c 20.03655589\n_cell_angle_alpha 89.99999767\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09457566\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf10\n_cell_volume 449.664683365\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.600000 0.200000 0.400000 1\n Hf Hf2 1 0.200000 0.400000 0.300000 1\n Hf Hf3 1 0.800000 0.600000 0.200000 1\n Hf Hf4 1 0.400000 0.800000 0.100000 1\n Hf Hf5 1 0.000000 0.000000 0.000000 1\n Hf Hf6 1 0.900000 0.800000 0.350000 1\n Hf Hf7 1 0.500000 0.000000 0.250000 1\n Hf Hf8 1 0.100000 0.200000 0.150000 1\n Hf Hf9 1 0.700000 0.400000 0.050000 1\n Hf Hf10 1 0.300000 0.600000 0.450000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48025400\n_cell_length_b 5.48722526\n_cell_length_c 20.03655589\n_cell_angle_alpha 89.99999767\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09457566\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf10\n_cell_volume 449.664683365\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.592880 0.185760 0.392234 1\n Hf Hf2 1 0.195038 0.390076 0.302013 1\n Hf Hf3 1 0.800188 0.600377 0.201638 1\n Hf Hf4 1 0.407868 0.815735 0.096054 1\n Hf Hf5 1 0.017911 0.035821 0.008247 1\n Hf Hf6 1 0.892132 0.784265 0.353946 1\n Hf Hf7 1 0.499812 0.999623 0.248362 1\n Hf Hf8 1 0.104962 0.209924 0.147987 1\n Hf Hf9 1 0.707120 0.414240 0.057766 1\n Hf Hf10 1 0.282089 0.564179 0.441753 1\n", "surface_energy": 1.7653960985001902, "surface_energy_EV_PER_ANG2": 0.11018736277730778, "tasks": { "OUC": 1336, "slab": 1343 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16936290\n_cell_length_b 14.84261264\n_cell_length_c 31.03069421\n_cell_angle_alpha 99.89884833\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf32\n_cell_volume 1438.0029247\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.000000 0.625000 0.726562 1\n Hf Hf2 1 0.000000 0.875000 0.664062 1\n Hf Hf3 1 0.000000 0.250000 0.695312 1\n Hf Hf4 1 0.000000 0.500000 0.632812 1\n Hf Hf5 1 0.000000 0.750000 0.570312 1\n Hf Hf6 1 0.000000 0.000000 0.507812 1\n Hf Hf7 1 0.000000 0.125000 0.601562 1\n Hf Hf8 1 0.000000 0.375000 0.539062 1\n Hf Hf9 1 0.500000 0.687500 0.648438 1\n Hf Hf10 1 0.500000 0.937500 0.585938 1\n Hf Hf11 1 0.500000 0.312500 0.617188 1\n Hf Hf12 1 0.500000 0.562500 0.554688 1\n Hf Hf13 1 0.500000 0.812500 0.742188 1\n Hf Hf14 1 0.500000 0.062500 0.679688 1\n Hf Hf15 1 0.500000 0.187500 0.523438 1\n Hf Hf16 1 0.500000 0.437500 0.710938 1\n Hf Hf17 1 0.000000 0.625000 0.476562 1\n Hf Hf18 1 0.000000 0.875000 0.414062 1\n Hf Hf19 1 0.000000 0.250000 0.445312 1\n Hf Hf20 1 0.000000 0.500000 0.382812 1\n Hf Hf21 1 0.000000 0.750000 0.320312 1\n Hf Hf22 1 0.000000 0.000000 0.257812 1\n Hf Hf23 1 0.000000 0.125000 0.351562 1\n Hf Hf24 1 0.000000 0.375000 0.289062 1\n Hf Hf25 1 0.500000 0.687500 0.398438 1\n Hf Hf26 1 0.500000 0.937500 0.335938 1\n Hf Hf27 1 0.500000 0.312500 0.367188 1\n Hf Hf28 1 0.500000 0.562500 0.304688 1\n Hf Hf29 1 0.500000 0.812500 0.492188 1\n Hf Hf30 1 0.500000 0.062500 0.429688 1\n Hf Hf31 1 0.500000 0.187500 0.273438 1\n Hf Hf32 1 0.500000 0.437500 0.460938 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16936290\n_cell_length_b 14.84261264\n_cell_length_c 31.03069421\n_cell_angle_alpha 99.89884833\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf32\n_cell_volume 1438.0029247\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.000000 0.635503 0.721390 1\n Hf Hf2 1 0.000000 0.869094 0.661105 1\n Hf Hf3 1 0.000000 0.252179 0.691627 1\n Hf Hf4 1 0.000000 0.499439 0.636018 1\n Hf Hf5 1 0.000000 0.749698 0.568074 1\n Hf Hf6 1 0.000000 0.999433 0.509073 1\n Hf Hf7 1 0.000000 0.124163 0.605274 1\n Hf Hf8 1 0.000000 0.374122 0.538612 1\n Hf Hf9 1 0.500000 0.685562 0.646167 1\n Hf Hf10 1 0.500000 0.939460 0.586560 1\n Hf Hf11 1 0.500000 0.312580 0.618087 1\n Hf Hf12 1 0.500000 0.562063 0.553625 1\n Hf Hf13 1 0.500000 0.813180 0.733946 1\n Hf Hf14 1 0.500000 0.056501 0.677814 1\n Hf Hf15 1 0.500000 0.187158 0.523453 1\n Hf Hf16 1 0.500000 0.434671 0.707904 1\n Hf Hf17 1 0.000000 0.625342 0.476547 1\n Hf Hf18 1 0.000000 0.873040 0.413440 1\n Hf Hf19 1 0.000000 0.250437 0.446375 1\n Hf Hf20 1 0.000000 0.499920 0.381913 1\n Hf Hf21 1 0.000000 0.755999 0.322186 1\n Hf Hf22 1 0.000000 0.999320 0.266054 1\n Hf Hf23 1 0.000000 0.126938 0.353833 1\n Hf Hf24 1 0.000000 0.377829 0.292096 1\n Hf Hf25 1 0.500000 0.688337 0.394726 1\n Hf Hf26 1 0.500000 0.943406 0.338895 1\n Hf Hf27 1 0.500000 0.313061 0.363982 1\n Hf Hf28 1 0.500000 0.560321 0.308373 1\n Hf Hf29 1 0.500000 0.813067 0.490927 1\n Hf Hf30 1 0.500000 0.062802 0.431926 1\n Hf Hf31 1 0.500000 0.176997 0.278610 1\n Hf Hf32 1 0.500000 0.438378 0.461388 1\n", "surface_energy": 1.6691551257570119, "surface_energy_EV_PER_ANG2": 0.1041804734527518, "tasks": { "OUC": 2385, "slab": 2691 } }, { "area_fraction": 0.26388124292424325, "initial_structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16887783\n_cell_length_b 3.16887783\n_cell_length_c 26.88882000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf6\n_cell_volume 270.011794529\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.000000 0.000000 0.000000 1\n Hf Hf2 1 0.500000 0.500000 0.916667 1\n Hf Hf3 1 0.000000 0.000000 0.833333 1\n Hf Hf4 1 0.500000 0.500000 0.750000 1\n Hf Hf5 1 0.000000 0.000000 0.666667 1\n Hf Hf6 1 0.500000 0.500000 0.583333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16887783\n_cell_length_b 3.16887783\n_cell_length_c 26.88882000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf6\n_cell_volume 270.011794529\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.000000 0.000000 0.994904 1\n Hf Hf2 1 0.500000 0.500000 0.919155 1\n Hf Hf3 1 0.000000 0.000000 0.833794 1\n Hf Hf4 1 0.500000 0.500000 0.749539 1\n Hf Hf5 1 0.000000 0.000000 0.664179 1\n Hf Hf6 1 0.500000 0.500000 0.588429 1\n", "surface_energy": 1.552452108068613, "surface_energy_EV_PER_ANG2": 0.09689644367713213, "tasks": { "OUC": 1329, "slab": 1330 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.01593763\n_cell_length_b 10.01593763\n_cell_length_c 21.94335434\n_cell_angle_alpha 89.98960470\n_cell_angle_beta 89.98960236\n_cell_angle_gamma 78.48192558\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf48\n_cell_volume 2157.00443409\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.500000 0.500000 0.000000 1\n Hf Hf2 1 0.416666 0.916666 0.083334 1\n Hf Hf3 1 0.916666 0.416666 0.083334 1\n Hf Hf4 1 0.833333 0.833333 0.166667 1\n Hf Hf5 1 0.000000 0.000000 0.500000 1\n Hf Hf6 1 0.333333 0.333333 0.166667 1\n Hf Hf7 1 0.250000 0.750000 0.250000 1\n Hf Hf8 1 0.750000 0.250000 0.250000 1\n Hf Hf9 1 0.666667 0.666667 0.333333 1\n Hf Hf10 1 0.166667 0.166667 0.333333 1\n Hf Hf11 1 0.083334 0.583334 0.416666 1\n Hf Hf12 1 0.583334 0.083334 0.416666 1\n Hf Hf13 1 0.666667 0.666667 0.083334 1\n Hf Hf14 1 0.583334 0.083334 0.166666 1\n Hf Hf15 1 0.083334 0.583334 0.166666 1\n Hf Hf16 1 0.000000 0.000000 0.250000 1\n Hf Hf17 1 0.166667 0.166667 0.083333 1\n Hf Hf18 1 0.500000 0.500000 0.250000 1\n Hf Hf19 1 0.416666 0.916666 0.333334 1\n Hf Hf20 1 0.916666 0.416666 0.333334 1\n Hf Hf21 1 0.833333 0.833333 0.416666 1\n Hf Hf22 1 0.333333 0.333333 0.416667 1\n Hf Hf23 1 0.250000 0.750000 0.000000 1\n Hf Hf24 1 0.750000 0.250000 0.500000 1\n Hf Hf25 1 0.374996 0.625004 0.125000 1\n Hf Hf26 1 0.291664 0.041669 0.208334 1\n Hf Hf27 1 0.791664 0.541669 0.208334 1\n Hf Hf28 1 0.708336 0.958331 0.291666 1\n Hf Hf29 1 0.874996 0.125004 0.125000 1\n Hf Hf30 1 0.208336 0.458331 0.291667 1\n Hf Hf31 1 0.125004 0.874996 0.375000 1\n Hf Hf32 1 0.625004 0.374996 0.375000 1\n Hf Hf33 1 0.541669 0.791664 0.458334 1\n Hf Hf34 1 0.041669 0.291664 0.458333 1\n Hf Hf35 1 0.958331 0.708336 0.041666 1\n Hf Hf36 1 0.458331 0.208336 0.041666 1\n Hf Hf37 1 0.625004 0.374996 0.125000 1\n Hf Hf38 1 0.541669 0.791664 0.208334 1\n Hf Hf39 1 0.041669 0.291664 0.208334 1\n Hf Hf40 1 0.958331 0.708336 0.291666 1\n Hf Hf41 1 0.125004 0.874996 0.125000 1\n Hf Hf42 1 0.458331 0.208336 0.291666 1\n Hf Hf43 1 0.374996 0.625004 0.375000 1\n Hf Hf44 1 0.874996 0.125004 0.375000 1\n Hf Hf45 1 0.791664 0.541669 0.458333 1\n Hf Hf46 1 0.291664 0.041669 0.458334 1\n Hf Hf47 1 0.208336 0.458331 0.041666 1\n Hf Hf48 1 0.708336 0.958331 0.041667 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.01593763\n_cell_length_b 10.01593763\n_cell_length_c 21.94335434\n_cell_angle_alpha 89.98960470\n_cell_angle_beta 89.98960236\n_cell_angle_gamma 78.48192558\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf48\n_cell_volume 2157.00443409\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.495752 0.508060 0.012202 1\n Hf Hf2 1 0.420380 0.911863 0.086581 1\n Hf Hf3 1 0.913194 0.434595 0.084899 1\n Hf Hf4 1 0.835251 0.831306 0.164627 1\n Hf Hf5 1 0.991938 0.004250 0.487797 1\n Hf Hf6 1 0.334330 0.333167 0.166828 1\n Hf Hf7 1 0.250242 0.748932 0.252302 1\n Hf Hf8 1 0.751068 0.249758 0.247698 1\n Hf Hf9 1 0.668695 0.664750 0.335373 1\n Hf Hf10 1 0.166832 0.165669 0.333172 1\n Hf Hf11 1 0.065406 0.586805 0.415100 1\n Hf Hf12 1 0.588137 0.079621 0.413419 1\n Hf Hf13 1 0.661887 0.670377 0.086581 1\n Hf Hf14 1 0.581282 0.085292 0.164637 1\n Hf Hf15 1 0.083150 0.584371 0.166819 1\n Hf Hf16 1 0.999792 0.000989 0.247723 1\n Hf Hf17 1 0.184591 0.163191 0.084899 1\n Hf Hf18 1 0.499010 0.500207 0.252277 1\n Hf Hf19 1 0.414709 0.918718 0.335363 1\n Hf Hf20 1 0.915630 0.416849 0.333179 1\n Hf Hf21 1 0.829624 0.838114 0.413419 1\n Hf Hf22 1 0.336809 0.315410 0.415101 1\n Hf Hf23 1 0.258002 0.745740 0.012225 1\n Hf Hf24 1 0.754262 0.241997 0.487773 1\n Hf Hf25 1 0.374094 0.624045 0.127827 1\n Hf Hf26 1 0.290420 0.042354 0.205698 1\n Hf Hf27 1 0.792342 0.540377 0.205696 1\n Hf Hf28 1 0.708669 0.958601 0.291650 1\n Hf Hf29 1 0.868831 0.118774 0.127173 1\n Hf Hf30 1 0.212705 0.462693 0.301387 1\n Hf Hf31 1 0.125745 0.872956 0.375597 1\n Hf Hf32 1 0.622997 0.375702 0.375569 1\n Hf Hf33 1 0.544451 0.794533 0.450292 1\n Hf Hf34 1 0.034932 0.284979 0.452013 1\n Hf Hf35 1 0.963314 0.712102 0.049065 1\n Hf Hf36 1 0.462014 0.213367 0.049060 1\n Hf Hf37 1 0.627045 0.374254 0.124404 1\n Hf Hf38 1 0.541398 0.791331 0.208350 1\n Hf Hf39 1 0.037306 0.287295 0.198613 1\n Hf Hf40 1 0.959623 0.707657 0.294304 1\n Hf Hf41 1 0.124296 0.877004 0.124432 1\n Hf Hf42 1 0.457647 0.209580 0.294302 1\n Hf Hf43 1 0.381226 0.631169 0.372827 1\n Hf Hf44 1 0.875956 0.125907 0.372176 1\n Hf Hf45 1 0.787899 0.536686 0.450935 1\n Hf Hf46 1 0.286632 0.037986 0.450941 1\n Hf Hf47 1 0.215019 0.465069 0.047987 1\n Hf Hf48 1 0.705466 0.955549 0.049708 1\n", "surface_energy": 1.7381984639574843, "surface_energy_EV_PER_ANG2": 0.10848981987088142, "tasks": { "OUC": 1346, "slab": 1353 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.17071348\n_cell_length_b 13.07738355\n_cell_length_c 39.12081455\n_cell_angle_alpha 93.48429647\n_cell_angle_beta 90.00000104\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf36\n_cell_volume 1619.13182553\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.000000 0.979167 0.326389 1\n Hf Hf2 1 0.000000 0.229167 0.409722 1\n Hf Hf3 1 0.000000 0.479167 0.493056 1\n Hf Hf4 1 0.000000 0.562500 0.298611 1\n Hf Hf5 1 0.000000 0.812500 0.381944 1\n Hf Hf6 1 0.000000 0.062500 0.465278 1\n Hf Hf7 1 0.000000 0.145833 0.270833 1\n Hf Hf8 1 0.000000 0.395833 0.354167 1\n Hf Hf9 1 0.000000 0.645833 0.437500 1\n Hf Hf10 1 0.500000 0.770833 0.312500 1\n Hf Hf11 1 0.500000 0.020833 0.395833 1\n Hf Hf12 1 0.500000 0.270833 0.479167 1\n Hf Hf13 1 0.500000 0.354167 0.284722 1\n Hf Hf14 1 0.500000 0.604167 0.368056 1\n Hf Hf15 1 0.500000 0.854167 0.451389 1\n Hf Hf16 1 0.500000 0.937500 0.256944 1\n Hf Hf17 1 0.500000 0.187500 0.340278 1\n Hf Hf18 1 0.500000 0.437500 0.423611 1\n Hf Hf19 1 0.000000 0.729167 0.576389 1\n Hf Hf20 1 0.000000 0.979167 0.659722 1\n Hf Hf21 1 0.000000 0.229167 0.743056 1\n Hf Hf22 1 0.000000 0.312500 0.548611 1\n Hf Hf23 1 0.000000 0.562500 0.631944 1\n Hf Hf24 1 0.000000 0.812500 0.715278 1\n Hf Hf25 1 0.000000 0.895833 0.520833 1\n Hf Hf26 1 0.000000 0.145833 0.604167 1\n Hf Hf27 1 0.000000 0.395833 0.687500 1\n Hf Hf28 1 0.500000 0.520833 0.562500 1\n Hf Hf29 1 0.500000 0.770833 0.645833 1\n Hf Hf30 1 0.500000 0.020833 0.729167 1\n Hf Hf31 1 0.500000 0.104167 0.534722 1\n Hf Hf32 1 0.500000 0.354167 0.618056 1\n Hf Hf33 1 0.500000 0.604167 0.701389 1\n Hf Hf34 1 0.500000 0.687500 0.506944 1\n Hf Hf35 1 0.500000 0.937500 0.590278 1\n Hf Hf36 1 0.500000 0.187500 0.673611 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.17071348\n_cell_length_b 13.07738355\n_cell_length_c 39.12081455\n_cell_angle_alpha 93.48429647\n_cell_angle_beta 90.00000104\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf36\n_cell_volume 1619.13182553\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 1.000000 0.980346 0.326772 1\n Hf Hf2 1 1.000000 0.229225 0.409491 1\n Hf Hf3 1 1.000000 0.479563 0.493177 1\n Hf Hf4 1 0.000000 0.556763 0.299010 1\n Hf Hf5 1 1.000000 0.811333 0.380978 1\n Hf Hf6 1 1.000000 0.063011 0.465112 1\n Hf Hf7 1 1.000000 0.136655 0.272105 1\n Hf Hf8 1 0.000000 0.396827 0.353644 1\n Hf Hf9 1 1.000000 0.646500 0.437258 1\n Hf Hf10 1 0.500000 0.775799 0.314282 1\n Hf Hf11 1 0.500000 0.018671 0.396631 1\n Hf Hf12 1 0.500000 0.271259 0.478602 1\n Hf Hf13 1 0.500000 0.356405 0.288400 1\n Hf Hf14 1 0.500000 0.603205 0.364303 1\n Hf Hf15 1 0.500000 0.854640 0.451585 1\n Hf Hf16 1 0.500000 0.941271 0.262203 1\n Hf Hf17 1 0.500000 0.188446 0.337373 1\n Hf Hf18 1 0.500000 0.436644 0.423827 1\n Hf Hf19 1 1.000000 0.730027 0.576170 1\n Hf Hf20 1 1.000000 0.978221 0.662625 1\n Hf Hf21 1 0.000000 0.225377 0.737794 1\n Hf Hf22 1 0.000000 0.312027 0.548415 1\n Hf Hf23 1 0.000000 0.563462 0.635699 1\n Hf Hf24 1 0.000000 0.810281 0.711604 1\n Hf Hf25 1 0.000000 0.895415 0.521399 1\n Hf Hf26 1 0.000000 0.147998 0.603371 1\n Hf Hf27 1 1.000000 0.390848 0.685715 1\n Hf Hf28 1 0.500000 0.520160 0.562739 1\n Hf Hf29 1 0.500000 0.769841 0.646357 1\n Hf Hf30 1 0.500000 0.030007 0.727895 1\n Hf Hf31 1 0.500000 0.103660 0.534889 1\n Hf Hf32 1 0.500000 0.355329 0.619020 1\n Hf Hf33 1 0.500000 0.609911 0.700992 1\n Hf Hf34 1 0.500000 0.687100 0.506821 1\n Hf Hf35 1 0.500000 0.937449 0.590510 1\n Hf Hf36 1 0.500000 0.186322 0.673231 1\n", "surface_energy": 1.6640559889856377, "surface_energy_EV_PER_ANG2": 0.10386221035374764, "tasks": { "OUC": 2358, "slab": 2709 } }, { "area_fraction": 8.830120645697521e-05, "initial_structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.48666275\n_cell_length_b 7.08343149\n_cell_length_c 21.71390521\n_cell_angle_alpha 93.75109201\n_cell_angle_beta 94.84508338\n_cell_angle_gamma 104.97060747\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf18\n_cell_volume 808.998510736\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.208333 0.805556 0.402778 1\n Hf Hf2 1 0.875000 0.916667 0.291667 1\n Hf Hf3 1 0.041667 0.361111 0.347222 1\n Hf Hf4 1 0.458333 0.138889 0.319444 1\n Hf Hf5 1 0.625000 0.583333 0.375000 1\n Hf Hf6 1 0.291667 0.694445 0.263889 1\n Hf Hf7 1 0.708333 0.138889 0.569444 1\n Hf Hf8 1 0.375000 0.250000 0.458333 1\n Hf Hf9 1 0.541667 0.694445 0.513889 1\n Hf Hf10 1 0.958333 0.472222 0.486111 1\n Hf Hf11 1 0.125000 0.916667 0.541667 1\n Hf Hf12 1 0.791667 0.027778 0.430556 1\n Hf Hf13 1 0.208333 0.472222 0.736111 1\n Hf Hf14 1 0.875000 0.583333 0.625000 1\n Hf Hf15 1 0.041667 0.027778 0.680556 1\n Hf Hf16 1 0.458333 0.805556 0.652778 1\n Hf Hf17 1 0.625000 0.250000 0.708333 1\n Hf Hf18 1 0.291667 0.361111 0.597222 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.48666275\n_cell_length_b 7.08343149\n_cell_length_c 21.71390521\n_cell_angle_alpha 93.75109201\n_cell_angle_beta 94.84508338\n_cell_angle_gamma 104.97060747\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf18\n_cell_volume 808.998510736\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.204930 0.810702 0.403441 1\n Hf Hf2 1 0.875688 0.905895 0.298521 1\n Hf Hf3 1 0.046007 0.367840 0.352698 1\n Hf Hf4 1 0.447460 0.126459 0.319324 1\n Hf Hf5 1 0.626529 0.585903 0.375076 1\n Hf Hf6 1 0.292398 0.693537 0.275946 1\n Hf Hf7 1 0.716379 0.136830 0.573614 1\n Hf Hf8 1 0.375780 0.250892 0.454237 1\n Hf Hf9 1 0.540148 0.695682 0.512439 1\n Hf Hf10 1 0.959852 0.470985 0.487561 1\n Hf Hf11 1 0.124220 0.915775 0.545763 1\n Hf Hf12 1 0.783621 0.029837 0.426386 1\n Hf Hf13 1 0.207602 0.473130 0.724054 1\n Hf Hf14 1 0.873471 0.580763 0.624924 1\n Hf Hf15 1 0.052540 0.040208 0.680676 1\n Hf Hf16 1 0.453993 0.798827 0.647302 1\n Hf Hf17 1 0.624312 0.260772 0.701479 1\n Hf Hf18 1 0.295070 0.355965 0.596559 1\n", "surface_energy": 1.731487201304359, "surface_energy_EV_PER_ANG2": 0.10807093578402864, "tasks": { "OUC": 2853, "slab": 2858 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16832676\n_cell_length_b 9.49570297\n_cell_length_c 26.88925669\n_cell_angle_alpha 90.03957944\n_cell_angle_beta 89.90578632\n_cell_angle_gamma 89.97013491\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf18\n_cell_volume 808.975060326\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.999967 0.444452 0.944445 1\n Hf Hf2 1 0.000010 0.888901 0.888889 1\n Hf Hf3 1 0.000000 0.999999 0.000000 1\n Hf Hf4 1 0.000026 0.333334 0.833333 1\n Hf Hf5 1 0.000001 0.777778 0.777779 1\n Hf Hf6 1 0.999999 0.222222 0.722222 1\n Hf Hf7 1 0.999974 0.666666 0.666666 1\n Hf Hf8 1 0.999990 0.111099 0.611111 1\n Hf Hf9 1 0.000033 0.555548 0.555555 1\n Hf Hf10 1 0.499990 0.611099 0.861111 1\n Hf Hf11 1 0.500033 0.055548 0.805555 1\n Hf Hf12 1 0.499974 0.166666 0.916667 1\n Hf Hf13 1 0.500000 0.500000 0.750000 1\n Hf Hf14 1 0.499967 0.944452 0.694445 1\n Hf Hf15 1 0.500010 0.388901 0.638889 1\n Hf Hf16 1 0.500026 0.833333 0.583333 1\n Hf Hf17 1 0.500001 0.277778 0.527778 1\n Hf Hf18 1 0.499999 0.722222 0.972222 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16832676\n_cell_length_b 9.49570297\n_cell_length_c 26.88925669\n_cell_angle_alpha 90.03957944\n_cell_angle_beta 89.90578632\n_cell_angle_gamma 89.97013491\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf18\n_cell_volume 808.975060326\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.998190 0.433397 0.943060 1\n Hf Hf2 1 0.998989 0.884623 0.887671 1\n Hf Hf3 1 0.997762 0.010813 0.990373 1\n Hf Hf4 1 0.999453 0.338220 0.832179 1\n Hf Hf5 1 0.999778 0.775113 0.778246 1\n Hf Hf6 1 0.000317 0.223694 0.723340 1\n Hf Hf7 1 0.000991 0.674511 0.661321 1\n Hf Hf8 1 0.001267 0.114913 0.615592 1\n Hf Hf9 1 0.001690 0.537925 0.559531 1\n Hf Hf10 1 0.499051 0.603283 0.866436 1\n Hf Hf11 1 0.499604 0.054061 0.804441 1\n Hf Hf12 1 0.498746 0.162846 0.912180 1\n Hf Hf13 1 0.500247 0.502751 0.749524 1\n Hf Hf14 1 0.500493 0.939560 0.695580 1\n Hf Hf15 1 0.500937 0.393150 0.640122 1\n Hf Hf16 1 0.501918 0.844412 0.584715 1\n Hf Hf17 1 0.502240 0.266968 0.537419 1\n Hf Hf18 1 0.498326 0.739758 0.968269 1\n", "surface_energy": 1.6813757554393916, "surface_energy_EV_PER_ANG2": 0.10494322519856311, "tasks": { "OUC": 1345, "slab": 1351 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16780302\n_cell_length_b 7.08040616\n_cell_length_c 37.07760202\n_cell_angle_alpha 86.70366889\n_cell_angle_beta 87.55166216\n_cell_angle_gamma 77.07343307\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf18\n_cell_volume 808.828378215\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.069445 0.597223 0.263889 1\n Hf Hf2 1 0.902778 0.763890 0.430556 1\n Hf Hf3 1 0.736112 0.930556 0.597222 1\n Hf Hf4 1 0.374999 0.958333 0.291667 1\n Hf Hf5 1 0.208333 0.124999 0.458333 1\n Hf Hf6 1 0.041666 0.291666 0.625000 1\n Hf Hf7 1 0.263889 0.736111 0.736111 1\n Hf Hf8 1 0.597222 0.402778 0.402778 1\n Hf Hf9 1 0.430556 0.569444 0.569444 1\n Hf Hf10 1 0.680556 0.319444 0.319444 1\n Hf Hf11 1 0.513889 0.486111 0.486111 1\n Hf Hf12 1 0.347222 0.652778 0.652778 1\n Hf Hf13 1 0.986112 0.680556 0.347222 1\n Hf Hf14 1 0.819445 0.847223 0.513889 1\n Hf Hf15 1 0.652778 0.013890 0.680556 1\n Hf Hf16 1 0.291666 0.041666 0.375000 1\n Hf Hf17 1 0.124999 0.208333 0.541667 1\n Hf Hf18 1 0.958333 0.374999 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16780302\n_cell_length_b 7.08040616\n_cell_length_c 37.07760202\n_cell_angle_alpha 86.70366889\n_cell_angle_beta 87.55166216\n_cell_angle_gamma 77.07343307\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf18\n_cell_volume 808.828378215\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.069774 0.592762 0.267692 1\n Hf Hf2 1 0.902739 0.764533 0.429991 1\n Hf Hf3 1 0.736370 0.929290 0.597972 1\n Hf Hf4 1 0.381410 0.944599 0.292579 1\n Hf Hf5 1 0.207901 0.126188 0.458008 1\n Hf Hf6 1 0.039789 0.293282 0.627137 1\n Hf Hf7 1 0.263560 0.740572 0.732308 1\n Hf Hf8 1 0.596964 0.404044 0.402028 1\n Hf Hf9 1 0.430595 0.568801 0.570009 1\n Hf Hf10 1 0.673950 0.332356 0.319743 1\n Hf Hf11 1 0.514245 0.485601 0.485909 1\n Hf Hf12 1 0.349101 0.648378 0.653419 1\n Hf Hf13 1 0.984233 0.684956 0.346581 1\n Hf Hf14 1 0.819089 0.847733 0.514091 1\n Hf Hf15 1 0.659384 0.000978 0.680257 1\n Hf Hf16 1 0.293543 0.040050 0.372863 1\n Hf Hf17 1 0.125431 0.207144 0.541992 1\n Hf Hf18 1 0.951922 0.388733 0.707421 1\n", "surface_energy": 1.7145503683151697, "surface_energy_EV_PER_ANG2": 0.10701382176725703, "tasks": { "OUC": 2301, "slab": 2595 } }, { "area_fraction": 0.025013591404917178, "initial_structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16801516\n_cell_length_b 5.48693910\n_cell_length_c 24.32891351\n_cell_angle_alpha 92.14374335\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.77936818\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf9\n_cell_volume 404.587510307\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.611111 0.222222 0.388889 1\n Hf Hf2 1 0.055556 0.111111 0.277778 1\n Hf Hf3 1 0.333333 0.666667 0.333333 1\n Hf Hf4 1 0.444444 0.888889 0.555556 1\n Hf Hf5 1 0.888889 0.777778 0.444444 1\n Hf Hf6 1 0.166667 0.333333 0.500000 1\n Hf Hf7 1 0.277778 0.555556 0.722222 1\n Hf Hf8 1 0.722222 0.444445 0.611111 1\n Hf Hf9 1 0.000000 0.000000 0.666667 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16801516\n_cell_length_b 5.48693910\n_cell_length_c 24.32891351\n_cell_angle_alpha 92.14374335\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.77936818\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf9\n_cell_volume 404.587510307\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.610973 0.221947 0.387492 1\n Hf Hf2 1 0.053864 0.107726 0.285758 1\n Hf Hf3 1 0.335983 0.671968 0.333981 1\n Hf Hf4 1 0.443293 0.886587 0.558070 1\n Hf Hf5 1 0.890040 0.780080 0.441930 1\n Hf Hf6 1 0.166667 0.333333 0.500000 1\n Hf Hf7 1 0.279470 0.558941 0.714242 1\n Hf Hf8 1 0.722360 0.444720 0.612508 1\n Hf Hf9 1 0.997350 0.994699 0.666019 1\n", "surface_energy": 1.7033774003605244, "surface_energy_EV_PER_ANG2": 0.10631645992627209, "tasks": { "OUC": 2339, "slab": 2590 } }, { "area_fraction": 0.5217116953749613, "initial_structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16785252\n_cell_length_b 3.16785252\n_cell_length_c 31.03335351\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf6\n_cell_volume 269.705156738\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.333334 0.666668 0.375000 1\n Hf Hf2 1 0.666666 0.333332 0.291667 1\n Hf Hf3 1 0.666666 0.333332 0.458333 1\n Hf Hf4 1 0.333334 0.666668 0.625000 1\n Hf Hf5 1 0.000000 0.000000 0.541667 1\n Hf Hf6 1 0.000000 0.000000 0.708333 1\n", "is_reconstructed": true, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16785252\n_cell_length_b 3.16785252\n_cell_length_c 31.03335351\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf6\n_cell_volume 269.705156738\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.333334 0.666668 0.373941 1\n Hf Hf2 1 0.666666 0.333332 0.296901 1\n Hf Hf3 1 0.666666 0.333332 0.459176 1\n Hf Hf4 1 0.333334 0.666668 0.626059 1\n Hf Hf5 1 0.000000 0.000000 0.540824 1\n Hf Hf6 1 0.000000 0.000000 0.703099 1\n", "surface_energy": 1.5013597569539585, "surface_energy_EV_PER_ANG2": 0.09370750979866779, "tasks": { "OUC": 1337, "slab": 2028 } } ], "weighted_surface_energy": 1.557445440615265, "weighted_surface_energy_EV_PER_ANG2": 0.09720810299554408 }, { "e_above_hull": 0.0005083799999998639, "material_id": "mp-45", "polymorph": 1, "pretty_formula": "Ca", "shape_factor": 5.1791765728453605, "spacegroup": { "number": 225, "symbol": "Fm-3m" }, "surface_anisotropy": 0.03846937577851795, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52712800\n_cell_length_b 10.34030885\n_cell_length_c 31.02092941\n_cell_angle_alpha 81.78678778\n_cell_angle_beta 84.88891038\n_cell_angle_gamma 74.49863920\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca20\n_cell_volume 1688.49016563\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.400000 0.762500 0.437500 1\n Ca Ca2 1 0.200000 0.262500 0.337500 1\n Ca Ca3 1 0.000000 0.512500 0.487500 1\n Ca Ca4 1 0.800000 0.012500 0.387500 1\n Ca Ca5 1 0.600000 0.512500 0.287500 1\n Ca Ca6 1 0.000000 0.637500 0.362500 1\n Ca Ca7 1 0.800000 0.137500 0.262500 1\n Ca Ca8 1 0.600000 0.387500 0.412500 1\n Ca Ca9 1 0.400000 0.887500 0.312500 1\n Ca Ca10 1 0.200000 0.137500 0.462500 1\n Ca Ca11 1 0.400000 0.512500 0.687500 1\n Ca Ca12 1 0.200000 0.012500 0.587500 1\n Ca Ca13 1 0.000000 0.262500 0.737500 1\n Ca Ca14 1 0.800000 0.762500 0.637500 1\n Ca Ca15 1 0.600000 0.262500 0.537500 1\n Ca Ca16 1 0.000000 0.387500 0.612500 1\n Ca Ca17 1 0.800000 0.887500 0.512500 1\n Ca Ca18 1 0.600000 0.137500 0.662500 1\n Ca Ca19 1 0.400000 0.637500 0.562500 1\n Ca Ca20 1 0.200000 0.887500 0.712500 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52712800\n_cell_length_b 10.34030885\n_cell_length_c 31.02092941\n_cell_angle_alpha 81.78678778\n_cell_angle_beta 84.88891038\n_cell_angle_gamma 74.49863920\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca20\n_cell_volume 1688.49016563\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.400123 0.762624 0.437130 1\n Ca Ca2 1 0.201246 0.260637 0.336871 1\n Ca Ca3 1 0.000039 0.512394 0.487528 1\n Ca Ca4 1 0.799791 0.014034 0.386384 1\n Ca Ca5 1 0.601163 0.509700 0.287974 1\n Ca Ca6 1 0.999498 0.638762 0.362241 1\n Ca Ca7 1 0.799648 0.136390 0.264314 1\n Ca Ca8 1 0.599787 0.389036 0.411390 1\n Ca Ca9 1 0.399006 0.888132 0.313855 1\n Ca Ca10 1 0.199908 0.137823 0.462361 1\n Ca Ca11 1 0.400994 0.511868 0.686145 1\n Ca Ca12 1 0.200213 0.010964 0.588610 1\n Ca Ca13 1 0.000352 0.263610 0.735686 1\n Ca Ca14 1 0.800502 0.761238 0.637759 1\n Ca Ca15 1 0.600092 0.262177 0.537639 1\n Ca Ca16 1 0.000209 0.385966 0.613616 1\n Ca Ca17 1 0.799961 0.887606 0.512472 1\n Ca Ca18 1 0.598754 0.139363 0.663129 1\n Ca Ca19 1 0.399877 0.637376 0.562870 1\n Ca Ca20 1 0.198837 0.890300 0.712026 1\n", "surface_energy": 0.5550148004127877, "surface_energy_EV_PER_ANG2": 0.03464130073234799, "tasks": { "OUC": 2603, "slab": 2642 } }, { "area_fraction": 0.005245386867136907, "initial_structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.90826969\n_cell_length_b 5.52712800\n_cell_length_c 31.26615751\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca8\n_cell_volume 675.39611513\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.000000 0.000000 0.875000 1\n Ca Ca2 1 0.000000 0.000000 0.000000 1\n Ca Ca3 1 0.500000 0.500000 0.937500 1\n Ca Ca4 1 0.500000 0.500000 0.812500 1\n Ca Ca5 1 0.000000 0.000000 0.625000 1\n Ca Ca6 1 0.000000 0.000000 0.750000 1\n Ca Ca7 1 0.500000 0.500000 0.687500 1\n Ca Ca8 1 0.500000 0.500000 0.562500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.90826969\n_cell_length_b 5.52712800\n_cell_length_c 31.26615751\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca8\n_cell_volume 675.39611513\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.000000 0.000000 0.875869 1\n Ca Ca2 1 0.000000 0.000000 0.998734 1\n Ca Ca3 1 0.500000 0.500000 0.937347 1\n Ca Ca4 1 0.500000 0.500000 0.812581 1\n Ca Ca5 1 0.000000 0.000000 0.625153 1\n Ca Ca6 1 0.000000 0.000000 0.749919 1\n Ca Ca7 1 0.500000 0.500000 0.686631 1\n Ca Ca8 1 0.500000 0.500000 0.563766 1\n", "surface_energy": 0.541604988169852, "surface_energy_EV_PER_ANG2": 0.03380432604567952, "tasks": { "OUC": 1348, "slab": 1738 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52712800\n_cell_length_b 8.73915575\n_cell_length_c 26.21746978\n_cell_angle_alpha 90.00000415\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca18\n_cell_volume 1266.36756312\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.000000 0.016667 0.316667 1\n Ca Ca2 1 0.000000 0.416666 0.250000 1\n Ca Ca3 1 0.000000 0.616667 0.383333 1\n Ca Ca4 1 0.500000 0.716667 0.283333 1\n Ca Ca5 1 0.500000 0.116667 0.216667 1\n Ca Ca6 1 0.500000 0.316666 0.350000 1\n Ca Ca7 1 0.000000 0.816667 0.516667 1\n Ca Ca8 1 0.000000 0.216666 0.450000 1\n Ca Ca9 1 0.000000 0.416667 0.583333 1\n Ca Ca10 1 0.500000 0.516667 0.483333 1\n Ca Ca11 1 0.500000 0.916667 0.416667 1\n Ca Ca12 1 0.500000 0.116666 0.550000 1\n Ca Ca13 1 0.000000 0.616667 0.716667 1\n Ca Ca14 1 0.000000 0.016666 0.650000 1\n Ca Ca15 1 0.000000 0.216667 0.783333 1\n Ca Ca16 1 0.500000 0.316667 0.683333 1\n Ca Ca17 1 0.500000 0.716667 0.616667 1\n Ca Ca18 1 0.500000 0.916666 0.750000 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52712800\n_cell_length_b 8.73915575\n_cell_length_c 26.21746978\n_cell_angle_alpha 90.00000415\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca18\n_cell_volume 1266.36756312\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.000000 0.016025 0.315406 1\n Ca Ca2 1 0.000000 0.418251 0.251432 1\n Ca Ca3 1 0.000000 0.615795 0.382965 1\n Ca Ca4 1 0.500000 0.715890 0.284107 1\n Ca Ca5 1 0.500000 0.119795 0.218925 1\n Ca Ca6 1 0.500000 0.315302 0.347894 1\n Ca Ca7 1 0.000000 0.817498 0.516649 1\n Ca Ca8 1 0.000000 0.216415 0.449911 1\n Ca Ca9 1 0.000000 0.416538 0.583877 1\n Ca Ca10 1 0.500000 0.515836 0.483351 1\n Ca Ca11 1 0.500000 0.916796 0.416123 1\n Ca Ca12 1 0.500000 0.116917 0.550089 1\n Ca Ca13 1 0.000000 0.617444 0.715893 1\n Ca Ca14 1 0.000000 0.018030 0.652106 1\n Ca Ca15 1 0.000000 0.213539 0.781075 1\n Ca Ca16 1 0.500000 0.317309 0.684594 1\n Ca Ca17 1 0.500000 0.717539 0.617035 1\n Ca Ca18 1 0.500000 0.915081 0.748568 1\n", "surface_energy": 0.5335640639686439, "surface_energy_EV_PER_ANG2": 0.03330245100881041, "tasks": { "OUC": 2300, "slab": 2570 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52712800\n_cell_length_b 6.76932167\n_cell_length_c 24.71806786\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09484255\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca10\n_cell_volume 844.245143913\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.600000 0.200000 0.400000 1\n Ca Ca2 1 0.200000 0.400000 0.300000 1\n Ca Ca3 1 0.800000 0.600000 0.200000 1\n Ca Ca4 1 0.400000 0.800000 0.100000 1\n Ca Ca5 1 0.000000 0.000000 0.000000 1\n Ca Ca6 1 0.900000 0.800000 0.350000 1\n Ca Ca7 1 0.500000 0.000000 0.250000 1\n Ca Ca8 1 0.100000 0.200000 0.150000 1\n Ca Ca9 1 0.700000 0.400000 0.050000 1\n Ca Ca10 1 0.300000 0.600000 0.450000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52712800\n_cell_length_b 6.76932167\n_cell_length_c 24.71806786\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09484255\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca10\n_cell_volume 844.245143913\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.595970 0.191940 0.395559 1\n Ca Ca2 1 0.202133 0.404266 0.299878 1\n Ca Ca3 1 0.799910 0.599820 0.200720 1\n Ca Ca4 1 0.399781 0.799561 0.099648 1\n Ca Ca5 1 0.008548 0.017097 0.004151 1\n Ca Ca6 1 0.900219 0.800439 0.350352 1\n Ca Ca7 1 0.500090 0.000180 0.249280 1\n Ca Ca8 1 0.097867 0.195734 0.150122 1\n Ca Ca9 1 0.704030 0.408060 0.054441 1\n Ca Ca10 1 0.291452 0.582903 0.445849 1\n", "surface_energy": 0.5479829094825761, "surface_energy_EV_PER_ANG2": 0.03420240460156128, "tasks": { "OUC": 1344, "slab": 1347 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.76932167\n_cell_length_b 8.73915575\n_cell_length_c 26.79374615\n_cell_angle_alpha 93.74021686\n_cell_angle_beta 94.83089617\n_cell_angle_gamma 104.96321633\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca18\n_cell_volume 1519.64106047\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.208333 0.805556 0.402778 1\n Ca Ca2 1 0.875000 0.916667 0.291667 1\n Ca Ca3 1 0.041667 0.361111 0.347222 1\n Ca Ca4 1 0.458333 0.138889 0.319444 1\n Ca Ca5 1 0.625000 0.583333 0.375000 1\n Ca Ca6 1 0.291667 0.694445 0.263889 1\n Ca Ca7 1 0.708333 0.138889 0.569444 1\n Ca Ca8 1 0.375000 0.250000 0.458333 1\n Ca Ca9 1 0.541667 0.694445 0.513889 1\n Ca Ca10 1 0.958333 0.472222 0.486111 1\n Ca Ca11 1 0.125000 0.916667 0.541667 1\n Ca Ca12 1 0.791667 0.027778 0.430556 1\n Ca Ca13 1 0.208333 0.472222 0.736111 1\n Ca Ca14 1 0.875000 0.583333 0.625000 1\n Ca Ca15 1 0.041667 0.027778 0.680556 1\n Ca Ca16 1 0.458333 0.805556 0.652778 1\n Ca Ca17 1 0.625000 0.250000 0.708333 1\n Ca Ca18 1 0.291667 0.361111 0.597222 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.76932167\n_cell_length_b 8.73915575\n_cell_length_c 26.79374615\n_cell_angle_alpha 93.74021686\n_cell_angle_beta 94.83089617\n_cell_angle_gamma 104.96321633\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca18\n_cell_volume 1519.64106047\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.212903 0.807957 0.401645 1\n Ca Ca2 1 0.874111 0.913946 0.295075 1\n Ca Ca3 1 0.038369 0.362325 0.350117 1\n Ca Ca4 1 0.453446 0.142152 0.317601 1\n Ca Ca5 1 0.627692 0.583723 0.375532 1\n Ca Ca6 1 0.290938 0.683850 0.269317 1\n Ca Ca7 1 0.707807 0.137480 0.570789 1\n Ca Ca8 1 0.378435 0.249482 0.457812 1\n Ca Ca9 1 0.538948 0.693907 0.513388 1\n Ca Ca10 1 0.961052 0.472760 0.486612 1\n Ca Ca11 1 0.121565 0.917185 0.542188 1\n Ca Ca12 1 0.792193 0.029187 0.429211 1\n Ca Ca13 1 0.209062 0.482817 0.730683 1\n Ca Ca14 1 0.872308 0.582943 0.624468 1\n Ca Ca15 1 0.046554 0.024515 0.682399 1\n Ca Ca16 1 0.461631 0.804342 0.649883 1\n Ca Ca17 1 0.625889 0.252721 0.704925 1\n Ca Ca18 1 0.287097 0.358710 0.598355 1\n", "surface_energy": 0.5451890743553265, "surface_energy_EV_PER_ANG2": 0.03402802712051452, "tasks": { "OUC": 2803, "slab": 2804 } }, { "area_fraction": 0.40449300402977967, "initial_structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.90826969\n_cell_length_b 3.90826969\n_cell_length_c 22.10851200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca4\n_cell_volume 337.698057565\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.000000 0.000000 0.000000 1\n Ca Ca2 1 0.500000 0.500000 0.875000 1\n Ca Ca3 1 0.000000 0.000000 0.750000 1\n Ca Ca4 1 0.500000 0.500000 0.625000 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.90826969\n_cell_length_b 3.90826969\n_cell_length_c 22.10851200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca4\n_cell_volume 337.698057565\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.000000 -0.000000 0.997768 1\n Ca Ca2 1 0.500000 0.500000 0.875369 1\n Ca Ca3 1 -0.000000 0.000000 0.749631 1\n Ca Ca4 1 0.500000 0.500000 0.627232 1\n", "surface_energy": 0.45825822420285806, "surface_energy_EV_PER_ANG2": 0.028602229969140112, "tasks": { "OUC": 1335, "slab": 1339 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.35283092\n_cell_length_b 12.35283092\n_cell_length_c 27.10254842\n_cell_angle_alpha 89.99069416\n_cell_angle_beta 89.99069416\n_cell_angle_gamma 78.52130755\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca48\n_cell_volume 4052.92575966\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.500000 0.500000 0.500000 1\n Ca Ca2 1 0.416667 0.916667 0.083334 1\n Ca Ca3 1 0.916667 0.416667 0.083333 1\n Ca Ca4 1 0.833333 0.833333 0.166667 1\n Ca Ca5 1 0.000000 0.000000 0.000000 1\n Ca Ca6 1 0.333333 0.333333 0.166667 1\n Ca Ca7 1 0.250000 0.750000 0.250000 1\n Ca Ca8 1 0.750000 0.250000 0.250000 1\n Ca Ca9 1 0.666667 0.666667 0.333333 1\n Ca Ca10 1 0.166667 0.166667 0.333333 1\n Ca Ca11 1 0.083333 0.583333 0.416666 1\n Ca Ca12 1 0.583333 0.083333 0.416667 1\n Ca Ca13 1 0.666667 0.666667 0.083334 1\n Ca Ca14 1 0.583333 0.083333 0.166667 1\n Ca Ca15 1 0.083333 0.583333 0.166667 1\n Ca Ca16 1 0.000000 0.000000 0.250000 1\n Ca Ca17 1 0.166667 0.166667 0.083334 1\n Ca Ca18 1 0.500000 0.500000 0.250000 1\n Ca Ca19 1 0.416667 0.916667 0.333333 1\n Ca Ca20 1 0.916667 0.416667 0.333334 1\n Ca Ca21 1 0.833333 0.833333 0.416666 1\n Ca Ca22 1 0.333333 0.333333 0.416666 1\n Ca Ca23 1 0.250000 0.750000 0.500000 1\n Ca Ca24 1 0.750000 0.250000 0.000000 1\n Ca Ca25 1 0.375000 0.625000 0.125000 1\n Ca Ca26 1 0.291667 0.041667 0.208333 1\n Ca Ca27 1 0.791667 0.541667 0.208334 1\n Ca Ca28 1 0.708333 0.958333 0.291666 1\n Ca Ca29 1 0.875000 0.125000 0.125000 1\n Ca Ca30 1 0.208333 0.458333 0.291666 1\n Ca Ca31 1 0.125000 0.875000 0.375000 1\n Ca Ca32 1 0.625000 0.375000 0.375000 1\n Ca Ca33 1 0.541667 0.791667 0.458333 1\n Ca Ca34 1 0.041667 0.291667 0.458333 1\n Ca Ca35 1 0.958333 0.708333 0.041666 1\n Ca Ca36 1 0.458333 0.208333 0.041667 1\n Ca Ca37 1 0.625000 0.375000 0.125000 1\n Ca Ca38 1 0.541667 0.791667 0.208333 1\n Ca Ca39 1 0.041667 0.291667 0.208334 1\n Ca Ca40 1 0.958333 0.708333 0.291667 1\n Ca Ca41 1 0.125000 0.875000 0.125000 1\n Ca Ca42 1 0.458333 0.208333 0.291666 1\n Ca Ca43 1 0.375000 0.625000 0.375000 1\n Ca Ca44 1 0.875000 0.125000 0.375000 1\n Ca Ca45 1 0.791667 0.541667 0.458333 1\n Ca Ca46 1 0.291667 0.041667 0.458334 1\n Ca Ca47 1 0.208333 0.458333 0.041667 1\n Ca Ca48 1 0.708333 0.958333 0.041667 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.35283092\n_cell_length_b 12.35283092\n_cell_length_c 27.10254842\n_cell_angle_alpha 89.99069416\n_cell_angle_beta 89.99069416\n_cell_angle_gamma 78.52130755\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca48\n_cell_volume 4052.92575966\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.495391 0.490745 0.492165 1\n Ca Ca2 1 0.410205 0.917414 0.081006 1\n Ca Ca3 1 0.921916 0.417682 0.087695 1\n Ca Ca4 1 0.831232 0.831847 0.165602 1\n Ca Ca5 1 0.009252 0.004605 0.007829 1\n Ca Ca6 1 0.332614 0.333110 0.167561 1\n Ca Ca7 1 0.250880 0.750527 0.250634 1\n Ca Ca8 1 0.749475 0.249120 0.249367 1\n Ca Ca9 1 0.668150 0.668771 0.334401 1\n Ca Ca10 1 0.166889 0.167387 0.332437 1\n Ca Ca11 1 0.082319 0.578081 0.412301 1\n Ca Ca12 1 0.582587 0.089796 0.419000 1\n Ca Ca13 1 0.667411 0.660207 0.081005 1\n Ca Ca14 1 0.581848 0.081231 0.165603 1\n Ca Ca15 1 0.083112 0.582613 0.167561 1\n Ca Ca16 1 0.999121 0.999476 0.249366 1\n Ca Ca17 1 0.167682 0.171917 0.087695 1\n Ca Ca18 1 0.500527 0.500880 0.250634 1\n Ca Ca19 1 0.418769 0.918151 0.334400 1\n Ca Ca20 1 0.917386 0.416890 0.332437 1\n Ca Ca21 1 0.839799 0.832587 0.419001 1\n Ca Ca22 1 0.328084 0.332317 0.412301 1\n Ca Ca23 1 0.240745 0.745391 0.492165 1\n Ca Ca24 1 0.754606 0.259251 0.007829 1\n Ca Ca25 1 0.375408 0.625408 0.128309 1\n Ca Ca26 1 0.293286 0.039406 0.208540 1\n Ca Ca27 1 0.789404 0.543288 0.208539 1\n Ca Ca28 1 0.708299 0.958301 0.293168 1\n Ca Ca29 1 0.874805 0.124805 0.125363 1\n Ca Ca30 1 0.209161 0.459159 0.289890 1\n Ca Ca31 1 0.124766 0.876639 0.372747 1\n Ca Ca32 1 0.626638 0.374765 0.372747 1\n Ca Ca33 1 0.538236 0.788236 0.457069 1\n Ca Ca34 1 0.034702 0.284700 0.453112 1\n Ca Ca35 1 0.960566 0.710717 0.045757 1\n Ca Ca36 1 0.460717 0.210567 0.045758 1\n Ca Ca37 1 0.623363 0.375235 0.127252 1\n Ca Ca38 1 0.541698 0.791700 0.206837 1\n Ca Ca39 1 0.040844 0.290841 0.210107 1\n Ca Ca40 1 0.956713 0.710596 0.291462 1\n Ca Ca41 1 0.125235 0.873363 0.127252 1\n Ca Ca42 1 0.460594 0.206713 0.291462 1\n Ca Ca43 1 0.375198 0.625197 0.374633 1\n Ca Ca44 1 0.874593 0.124593 0.371692 1\n Ca Ca45 1 0.789286 0.539431 0.454244 1\n Ca Ca46 1 0.289431 0.039285 0.454244 1\n Ca Ca47 1 0.215297 0.465296 0.046886 1\n Ca Ca48 1 0.711761 0.961763 0.042933 1\n", "surface_energy": 0.5455969544811263, "surface_energy_EV_PER_ANG2": 0.03405348499675506, "tasks": { "OUC": 1355, "slab": 1381 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.90826969\n_cell_length_b 16.11420771\n_cell_length_c 25.02513571\n_cell_angle_alpha 105.37551024\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca18\n_cell_volume 1519.64107575\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.000000 0.597222 0.402778 1\n Ca Ca2 1 0.000000 0.986111 0.347222 1\n Ca Ca3 1 0.000000 0.375000 0.291667 1\n Ca Ca4 1 0.500000 0.791667 0.375000 1\n Ca Ca5 1 0.500000 0.180556 0.319444 1\n Ca Ca6 1 0.500000 0.569444 0.263889 1\n Ca Ca7 1 0.000000 0.430556 0.569444 1\n Ca Ca8 1 0.000000 0.819444 0.513889 1\n Ca Ca9 1 0.000000 0.208333 0.458333 1\n Ca Ca10 1 0.500000 0.625000 0.541667 1\n Ca Ca11 1 0.500000 0.013889 0.486111 1\n Ca Ca12 1 0.500000 0.402778 0.430556 1\n Ca Ca13 1 0.000000 0.263889 0.736111 1\n Ca Ca14 1 0.000000 0.652778 0.680556 1\n Ca Ca15 1 0.000000 0.041667 0.625000 1\n Ca Ca16 1 0.500000 0.458333 0.708333 1\n Ca Ca17 1 0.500000 0.847222 0.652778 1\n Ca Ca18 1 0.500000 0.236111 0.597222 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.90826969\n_cell_length_b 16.11420771\n_cell_length_c 25.02513571\n_cell_angle_alpha 105.37551024\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca18\n_cell_volume 1519.64107575\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.999999 0.595757 0.401558 1\n Ca Ca2 1 1.000000 0.987241 0.349086 1\n Ca Ca3 1 1.000000 0.377382 0.292938 1\n Ca Ca4 1 0.499999 0.790420 0.376175 1\n Ca Ca5 1 0.499998 0.182516 0.321093 1\n Ca Ca6 1 0.499999 0.571892 0.268044 1\n Ca Ca7 1 0.000002 0.431047 0.570261 1\n Ca Ca8 1 0.000000 0.820638 0.515247 1\n Ca Ca9 1 0.000000 0.208051 0.458101 1\n Ca Ca10 1 0.499999 0.625244 0.541905 1\n Ca Ca11 1 0.499998 0.012734 0.484799 1\n Ca Ca12 1 0.500001 0.402357 0.429714 1\n Ca Ca13 1 0.000001 0.261453 0.732026 1\n Ca Ca14 1 0.999999 0.650897 0.678877 1\n Ca Ca15 1 0.999999 0.042770 0.623834 1\n Ca Ca16 1 0.499999 0.456103 0.707046 1\n Ca Ca17 1 0.500001 0.845968 0.650914 1\n Ca Ca18 1 0.500005 0.237528 0.598382 1\n", "surface_energy": 0.5056029581414295, "surface_energy_EV_PER_ANG2": 0.03155725597067963, "tasks": { "OUC": 2863, "slab": 2865 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.81959553\n_cell_length_b 12.35420050\n_cell_length_c 33.18547093\n_cell_angle_alpha 89.98003043\n_cell_angle_beta 90.00187809\n_cell_angle_gamma 71.50011656\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca36\n_cell_volume 3040.21129685\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.777778 0.444445 0.055556 1\n Ca Ca2 1 0.555556 0.888888 0.111111 1\n Ca Ca3 1 0.000000 0.000000 0.000000 1\n Ca Ca4 1 0.333333 0.333333 0.166667 1\n Ca Ca5 1 0.111111 0.777779 0.222222 1\n Ca Ca6 1 0.888889 0.222221 0.277778 1\n Ca Ca7 1 0.666667 0.666667 0.333333 1\n Ca Ca8 1 0.444444 0.111112 0.388889 1\n Ca Ca9 1 0.222222 0.555555 0.444444 1\n Ca Ca10 1 0.944444 0.611112 0.138889 1\n Ca Ca11 1 0.722222 0.055555 0.194445 1\n Ca Ca12 1 0.166667 0.166667 0.083334 1\n Ca Ca13 1 0.500000 0.500000 0.250000 1\n Ca Ca14 1 0.277778 0.944445 0.305555 1\n Ca Ca15 1 0.055556 0.388888 0.361111 1\n Ca Ca16 1 0.833333 0.833333 0.416666 1\n Ca Ca17 1 0.611111 0.277779 0.472222 1\n Ca Ca18 1 0.388889 0.722221 0.027778 1\n Ca Ca19 1 0.444444 0.611112 0.138889 1\n Ca Ca20 1 0.222222 0.055555 0.194445 1\n Ca Ca21 1 0.666667 0.166667 0.083334 1\n Ca Ca22 1 0.000000 0.500000 0.250000 1\n Ca Ca23 1 0.777778 0.944445 0.305555 1\n Ca Ca24 1 0.555556 0.388888 0.361111 1\n Ca Ca25 1 0.333333 0.833333 0.416666 1\n Ca Ca26 1 0.111111 0.277779 0.472222 1\n Ca Ca27 1 0.888889 0.722221 0.027778 1\n Ca Ca28 1 0.833333 0.333333 0.166667 1\n Ca Ca29 1 0.611111 0.777779 0.222222 1\n Ca Ca30 1 0.055556 0.888888 0.111111 1\n Ca Ca31 1 0.388889 0.222221 0.277778 1\n Ca Ca32 1 0.166667 0.666667 0.333333 1\n Ca Ca33 1 0.944444 0.111112 0.388889 1\n Ca Ca34 1 0.722222 0.555555 0.444444 1\n Ca Ca35 1 0.500000 0.000000 0.500000 1\n Ca Ca36 1 0.277778 0.444445 0.055556 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.81959553\n_cell_length_b 12.35420050\n_cell_length_c 33.18547093\n_cell_angle_alpha 89.98003043\n_cell_angle_beta 90.00187809\n_cell_angle_gamma 71.50011656\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca36\n_cell_volume 3040.21129685\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.781734 0.437628 0.054134 1\n Ca Ca2 1 0.554702 0.891092 0.111693 1\n Ca Ca3 1 0.994370 0.012265 0.007854 1\n Ca Ca4 1 0.333070 0.333894 0.167448 1\n Ca Ca5 1 0.112554 0.774696 0.221513 1\n Ca Ca6 1 0.887454 0.225007 0.278868 1\n Ca Ca7 1 0.667344 0.664974 0.332056 1\n Ca Ca8 1 0.444312 0.110879 0.387416 1\n Ca Ca9 1 0.221776 0.555806 0.443484 1\n Ca Ca10 1 0.944218 0.608421 0.137417 1\n Ca Ca11 1 0.721561 0.055999 0.195709 1\n Ca Ca12 1 0.166014 0.167441 0.087786 1\n Ca Ca13 1 0.500454 0.499963 0.250000 1\n Ca Ca14 1 0.277628 0.943978 0.304301 1\n Ca Ca15 1 0.052385 0.391523 0.362603 1\n Ca Ca16 1 0.832696 0.832599 0.412186 1\n Ca Ca17 1 0.610171 0.272584 0.468644 1\n Ca Ca18 1 0.383626 0.727380 0.031332 1\n Ca Ca19 1 0.447612 0.608479 0.137399 1\n Ca Ca20 1 0.222367 0.056032 0.195696 1\n Ca Ca21 1 0.667302 0.167406 0.087813 1\n Ca Ca22 1 0.999548 0.500031 0.249996 1\n Ca Ca23 1 0.778433 0.944010 0.304287 1\n Ca Ca24 1 0.555780 0.391581 0.362585 1\n Ca Ca25 1 0.333984 0.832564 0.412214 1\n Ca Ca26 1 0.116385 0.272620 0.468670 1\n Ca Ca27 1 0.889823 0.727415 0.031357 1\n Ca Ca28 1 0.832659 0.335019 0.167941 1\n Ca Ca29 1 0.612547 0.774993 0.221130 1\n Ca Ca30 1 0.055681 0.889134 0.112586 1\n Ca Ca31 1 0.387444 0.225305 0.278485 1\n Ca Ca32 1 0.166931 0.666102 0.332548 1\n Ca Ca33 1 0.945294 0.108914 0.388304 1\n Ca Ca34 1 0.718266 0.562370 0.445874 1\n Ca Ca35 1 0.505642 0.987717 0.492145 1\n Ca Ca36 1 0.278233 0.444178 0.056523 1\n", "surface_energy": 0.5551063536951576, "surface_energy_EV_PER_ANG2": 0.034647015039039, "tasks": { "OUC": 1354, "slab": 1541 } }, { "area_fraction": 0.057021012246218805, "initial_structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92302418\n_cell_length_b 8.69503226\n_cell_length_c 30.61781046\n_cell_angle_alpha 86.97627589\n_cell_angle_beta 86.32686395\n_cell_angle_gamma 76.96242691\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca12\n_cell_volume 1014.59830041\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.666666 0.395833 0.270833 1\n Ca Ca2 1 0.333334 0.020834 0.312500 1\n Ca Ca3 1 0.000000 0.520833 0.479167 1\n Ca Ca4 1 0.000000 0.645833 0.354167 1\n Ca Ca5 1 0.666666 0.270833 0.395833 1\n Ca Ca6 1 0.333334 0.895834 0.437500 1\n Ca Ca7 1 0.666666 0.145833 0.520833 1\n Ca Ca8 1 0.333334 0.770834 0.562500 1\n Ca Ca9 1 0.000000 0.270833 0.729167 1\n Ca Ca10 1 0.000000 0.395833 0.604167 1\n Ca Ca11 1 0.666666 0.020833 0.645833 1\n Ca Ca12 1 0.333334 0.645834 0.687500 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92302418\n_cell_length_b 8.69503226\n_cell_length_c 30.61781046\n_cell_angle_alpha 86.97627589\n_cell_angle_beta 86.32686395\n_cell_angle_gamma 76.96242691\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca12\n_cell_volume 1014.59830041\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.656142 0.412409 0.275571 1\n Ca Ca2 1 0.339148 0.011913 0.309760 1\n Ca Ca3 1 0.000714 0.519204 0.479305 1\n Ca Ca4 1 0.997804 0.646219 0.357819 1\n Ca Ca5 1 0.670426 0.264704 0.394021 1\n Ca Ca6 1 0.332474 0.897333 0.437293 1\n Ca Ca7 1 0.665958 0.147487 0.520702 1\n Ca Ca8 1 0.334273 0.769333 0.562704 1\n Ca Ca9 1 0.010593 0.254237 0.724438 1\n Ca Ca10 1 0.996133 0.401976 0.605980 1\n Ca Ca11 1 0.668758 0.020456 0.642176 1\n Ca Ca12 1 0.327578 0.654729 0.690230 1\n", "surface_energy": 0.527946775836643, "surface_energy_EV_PER_ANG2": 0.03295184744411958, "tasks": { "OUC": 2608, "slab": 2614 } }, { "area_fraction": 0.0328502132597739, "initial_structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.90826969\n_cell_length_b 18.33140884\n_cell_length_c 38.29306606\n_cell_angle_alpha 100.02498653\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca32\n_cell_volume 2701.58433833\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.000000 0.625000 0.726562 1\n Ca Ca2 1 0.000000 0.875000 0.664062 1\n Ca Ca3 1 0.000000 0.250000 0.695312 1\n Ca Ca4 1 0.000000 0.500000 0.632812 1\n Ca Ca5 1 0.000000 0.750000 0.570312 1\n Ca Ca6 1 0.000000 0.000000 0.507812 1\n Ca Ca7 1 0.000000 0.125000 0.601562 1\n Ca Ca8 1 0.000000 0.375000 0.539062 1\n Ca Ca9 1 0.500000 0.687500 0.648438 1\n Ca Ca10 1 0.500000 0.937500 0.585938 1\n Ca Ca11 1 0.500000 0.312500 0.617188 1\n Ca Ca12 1 0.500000 0.562500 0.554688 1\n Ca Ca13 1 0.500000 0.812500 0.742188 1\n Ca Ca14 1 0.500000 0.062500 0.679688 1\n Ca Ca15 1 0.500000 0.187500 0.523438 1\n Ca Ca16 1 0.500000 0.437500 0.710938 1\n Ca Ca17 1 0.000000 0.625000 0.476562 1\n Ca Ca18 1 0.000000 0.875000 0.414062 1\n Ca Ca19 1 0.000000 0.250000 0.445312 1\n Ca Ca20 1 0.000000 0.500000 0.382812 1\n Ca Ca21 1 0.000000 0.750000 0.320312 1\n Ca Ca22 1 0.000000 0.000000 0.257812 1\n Ca Ca23 1 0.000000 0.125000 0.351562 1\n Ca Ca24 1 0.000000 0.375000 0.289062 1\n Ca Ca25 1 0.500000 0.687500 0.398438 1\n Ca Ca26 1 0.500000 0.937500 0.335938 1\n Ca Ca27 1 0.500000 0.312500 0.367187 1\n Ca Ca28 1 0.500000 0.562500 0.304688 1\n Ca Ca29 1 0.500000 0.812500 0.492188 1\n Ca Ca30 1 0.500000 0.062500 0.429688 1\n Ca Ca31 1 0.500000 0.187500 0.273437 1\n Ca Ca32 1 0.500000 0.437500 0.460938 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.90826969\n_cell_length_b 18.33140884\n_cell_length_c 38.29306606\n_cell_angle_alpha 100.02498653\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca32\n_cell_volume 2701.58433833\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.000000 0.630158 0.726450 1\n Ca Ca2 1 0.000000 0.871478 0.661079 1\n Ca Ca3 1 0.000000 0.248045 0.693910 1\n Ca Ca4 1 0.000000 0.501016 0.633828 1\n Ca Ca5 1 0.000000 0.748343 0.570110 1\n Ca Ca6 1 0.000000 0.000093 0.508144 1\n Ca Ca7 1 0.000000 0.123367 0.603443 1\n Ca Ca8 1 0.000000 0.374634 0.539500 1\n Ca Ca9 1 0.500000 0.686994 0.649123 1\n Ca Ca10 1 0.500000 0.937076 0.586091 1\n Ca Ca11 1 0.500000 0.312784 0.617966 1\n Ca Ca12 1 0.500000 0.561718 0.554978 1\n Ca Ca13 1 0.500000 0.820086 0.737757 1\n Ca Ca14 1 0.500000 0.055508 0.681476 1\n Ca Ca15 1 0.500000 0.187175 0.524260 1\n Ca Ca16 1 0.500000 0.438871 0.709714 1\n Ca Ca17 1 0.000000 0.625325 0.475740 1\n Ca Ca18 1 0.000000 0.875424 0.413909 1\n Ca Ca19 1 0.000000 0.250782 0.445022 1\n Ca Ca20 1 0.000000 0.499716 0.382034 1\n Ca Ca21 1 0.000000 0.756992 0.318524 1\n Ca Ca22 1 0.000000 0.992414 0.262243 1\n Ca Ca23 1 0.000000 0.125506 0.350877 1\n Ca Ca24 1 0.000000 0.373629 0.290286 1\n Ca Ca25 1 0.500000 0.689133 0.396557 1\n Ca Ca26 1 0.500000 0.941022 0.338921 1\n Ca Ca27 1 0.500000 0.311484 0.366171 1\n Ca Ca28 1 0.500000 0.564455 0.306090 1\n Ca Ca29 1 0.500000 0.812407 0.491856 1\n Ca Ca30 1 0.500000 0.064157 0.429890 1\n Ca Ca31 1 0.500000 0.182342 0.273549 1\n Ca Ca32 1 0.500000 0.437866 0.460500 1\n", "surface_energy": 0.49881531063083945, "surface_energy_EV_PER_ANG2": 0.031133604315796475, "tasks": { "OUC": 2855, "slab": 2867 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.90826969\n_cell_length_b 6.76932167\n_cell_length_c 30.01998855\n_cell_angle_alpha 92.15381685\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.77865488\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca9\n_cell_volume 759.820614247\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.611111 0.222222 0.388889 1\n Ca Ca2 1 0.055556 0.111111 0.277778 1\n Ca Ca3 1 0.333333 0.666667 0.333333 1\n Ca Ca4 1 0.444444 0.888889 0.555556 1\n Ca Ca5 1 0.888889 0.777778 0.444444 1\n Ca Ca6 1 0.166667 0.333333 0.500000 1\n Ca Ca7 1 0.277778 0.555556 0.722222 1\n Ca Ca8 1 0.722222 0.444445 0.611111 1\n Ca Ca9 1 0.000000 0.000000 0.666667 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.90826969\n_cell_length_b 6.76932167\n_cell_length_c 30.01998855\n_cell_angle_alpha 92.15381685\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.77865488\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca9\n_cell_volume 759.820614247\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.609042 0.218084 0.387121 1\n Ca Ca2 1 0.057748 0.115495 0.279673 1\n Ca Ca3 1 0.333337 0.666675 0.333360 1\n Ca Ca4 1 0.444082 0.888165 0.555611 1\n Ca Ca5 1 0.889251 0.778502 0.444389 1\n Ca Ca6 1 0.166667 0.333333 0.500000 1\n Ca Ca7 1 0.275586 0.551172 0.720327 1\n Ca Ca8 1 0.724291 0.448583 0.612879 1\n Ca Ca9 1 0.999996 0.999992 0.666640 1\n", "surface_energy": 0.5321334779555795, "surface_energy_EV_PER_ANG2": 0.03321316084886297, "tasks": { "OUC": 2652, "slab": 2666 } }, { "area_fraction": 0.5003903835970908, "initial_structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.90826969\n_cell_length_b 3.90826969\n_cell_length_c 38.29306606\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca6\n_cell_volume 506.547086348\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.333334 0.666668 0.083333 1\n Ca Ca2 1 0.000000 0.000000 0.000000 1\n Ca Ca3 1 0.666666 0.333332 0.166667 1\n Ca Ca4 1 0.333334 0.666668 0.333333 1\n Ca Ca5 1 0.000000 0.000000 0.250000 1\n Ca Ca6 1 0.666666 0.333332 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.90826969\n_cell_length_b 3.90826969\n_cell_length_c 38.29306606\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca6\n_cell_volume 506.547086348\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.333334 0.666668 0.082571 1\n Ca Ca2 1 0.000000 0.000000 0.000655 1\n Ca Ca3 1 0.666666 0.333332 0.166565 1\n Ca Ca4 1 0.333334 0.666668 0.334095 1\n Ca Ca5 1 0.000000 0.000000 0.250102 1\n Ca Ca6 1 0.666666 0.333332 0.416012 1\n", "surface_energy": 0.46100531459087796, "surface_energy_EV_PER_ANG2": 0.02877368987291126, "tasks": { "OUC": 1350, "slab": 2024 } } ], "weighted_surface_energy": 0.46537604853151165, "weighted_surface_energy_EV_PER_ANG2": 0.0290464896410363 }, { "e_above_hull": 0.06880979625000094, "material_id": "mp-17", "polymorph": 1, "pretty_formula": "Cr", "shape_factor": 4.926380605927129, "spacegroup": { "number": 223, "symbol": "Pm-3n" }, "surface_anisotropy": 0.01266517680517608, "surfaces": [ { "area_fraction": 0.1268197770230199, "initial_structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53723100\n_cell_length_b 6.41595601\n_cell_length_c 25.66382544\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr26\n_cell_volume 747.091268493\n_cell_formula_units_Z 26\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.000000 0.500000 0.109376 1\n Cr Cr2 1 0.000000 0.000000 0.234376 1\n Cr Cr3 1 0.500000 0.500000 0.234376 1\n Cr Cr4 1 0.500000 0.000000 0.109376 1\n Cr Cr5 1 0.500000 0.124992 0.203128 1\n Cr Cr6 1 0.500000 0.375008 0.140624 1\n Cr Cr7 1 0.750000 0.750000 0.171876 1\n Cr Cr8 1 0.250000 0.750000 0.171876 1\n Cr Cr9 1 0.000000 0.375008 0.203128 1\n Cr Cr10 1 0.000000 0.124992 0.140624 1\n Cr Cr11 1 0.000000 0.500000 0.359376 1\n Cr Cr12 1 0.000000 0.000000 0.484376 1\n Cr Cr13 1 0.500000 0.500000 0.484376 1\n Cr Cr14 1 0.500000 0.000000 0.359376 1\n Cr Cr15 1 0.500000 0.624992 0.328128 1\n Cr Cr16 1 0.500000 0.124992 0.453128 1\n Cr Cr17 1 0.500000 0.875008 0.265624 1\n Cr Cr18 1 0.500000 0.375008 0.390624 1\n Cr Cr19 1 0.750000 0.250000 0.296876 1\n Cr Cr20 1 0.750000 0.750000 0.421876 1\n Cr Cr21 1 0.250000 0.250000 0.296876 1\n Cr Cr22 1 0.250000 0.750000 0.421876 1\n Cr Cr23 1 0.000000 0.375008 0.453128 1\n Cr Cr24 1 0.000000 0.875008 0.328128 1\n Cr Cr25 1 0.000000 0.624992 0.265624 1\n Cr Cr26 1 0.000000 0.124992 0.390624 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53723100\n_cell_length_b 6.41595601\n_cell_length_c 25.66382544\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr26\n_cell_volume 747.091268493\n_cell_formula_units_Z 26\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.000000 0.487226 0.105865 1\n Cr Cr2 1 0.000000 0.001352 0.234487 1\n Cr Cr3 1 0.500000 0.498648 0.234487 1\n Cr Cr4 1 0.500000 0.012774 0.105865 1\n Cr Cr5 1 0.500000 0.127233 0.202453 1\n Cr Cr6 1 0.500000 0.393882 0.137851 1\n Cr Cr7 1 0.750000 0.750000 0.173934 1\n Cr Cr8 1 0.250000 0.750000 0.173934 1\n Cr Cr9 1 0.000000 0.372767 0.202453 1\n Cr Cr10 1 0.000000 0.106118 0.137851 1\n Cr Cr11 1 0.000000 0.498648 0.359265 1\n Cr Cr12 1 0.000000 0.012774 0.487887 1\n Cr Cr13 1 0.500000 0.487226 0.487887 1\n Cr Cr14 1 0.500000 0.001352 0.359265 1\n Cr Cr15 1 0.500000 0.622539 0.327999 1\n Cr Cr16 1 0.500000 0.106118 0.455901 1\n Cr Cr17 1 0.500000 0.877461 0.265753 1\n Cr Cr18 1 0.500000 0.372767 0.391299 1\n Cr Cr19 1 0.750000 0.250000 0.296876 1\n Cr Cr20 1 0.750000 0.750000 0.419818 1\n Cr Cr21 1 0.250000 0.250000 0.296876 1\n Cr Cr22 1 0.250000 0.750000 0.419818 1\n Cr Cr23 1 0.000000 0.393882 0.455901 1\n Cr Cr24 1 0.000000 0.877461 0.327999 1\n Cr Cr25 1 0.000000 0.622539 0.265753 1\n Cr Cr26 1 0.000000 0.127233 0.391299 1\n", "surface_energy": 3.3319950768919235, "surface_energy_EV_PER_ANG2": 0.20796678469019195, "tasks": { "OUC": 862, "slab": 1723 } }, { "area_fraction": 0.4591496720445392, "initial_structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53764500\n_cell_length_b 10.14556008\n_cell_length_c 20.29112060\n_cell_angle_alpha 89.99999747\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr33\n_cell_volume 934.141303498\n_cell_formula_units_Z 33\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.000000 0.600000 0.387499 1\n Cr Cr2 1 0.000000 0.200000 0.287499 1\n Cr Cr3 1 0.000000 0.800000 0.187499 1\n Cr Cr4 1 0.000000 0.400000 0.087499 1\n Cr Cr5 1 0.000000 0.000000 0.487499 1\n Cr Cr6 1 0.500000 0.500000 0.237499 1\n Cr Cr7 1 0.500000 0.100000 0.137499 1\n Cr Cr8 1 0.500000 0.300000 0.437499 1\n Cr Cr9 1 0.500000 0.900000 0.337499 1\n Cr Cr10 1 0.500000 0.649995 0.337502 1\n Cr Cr11 1 0.500000 0.249995 0.237502 1\n Cr Cr12 1 0.500000 0.849995 0.137502 1\n Cr Cr13 1 0.500000 0.049995 0.437502 1\n Cr Cr14 1 0.500000 0.750005 0.237495 1\n Cr Cr15 1 0.500000 0.350005 0.137495 1\n Cr Cr16 1 0.500000 0.550005 0.437495 1\n Cr Cr17 1 0.500000 0.150005 0.337495 1\n Cr Cr18 1 0.750000 0.400000 0.337499 1\n Cr Cr19 1 0.750000 0.000000 0.237499 1\n Cr Cr20 1 0.750000 0.600000 0.137499 1\n Cr Cr21 1 0.750000 0.800000 0.437499 1\n Cr Cr22 1 0.250000 0.400000 0.337499 1\n Cr Cr23 1 0.250000 0.000000 0.237499 1\n Cr Cr24 1 0.250000 0.600000 0.137499 1\n Cr Cr25 1 0.250000 0.800000 0.437499 1\n Cr Cr26 1 0.000000 0.400008 0.212501 1\n Cr Cr27 1 0.000000 0.000008 0.112501 1\n Cr Cr28 1 0.000000 0.200008 0.412501 1\n Cr Cr29 1 0.000000 0.800008 0.312501 1\n Cr Cr30 1 0.000000 0.599992 0.262496 1\n Cr Cr31 1 0.000000 0.199992 0.162496 1\n Cr Cr32 1 0.000000 0.399992 0.462496 1\n Cr Cr33 1 0.000000 0.999992 0.362496 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53764500\n_cell_length_b 10.14556008\n_cell_length_c 20.29112060\n_cell_angle_alpha 89.99999747\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr33\n_cell_volume 934.141303498\n_cell_formula_units_Z 33\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.000000 0.601205 0.392119 1\n Cr Cr2 1 0.000000 0.200000 0.287499 1\n Cr Cr3 1 0.000000 0.798795 0.182879 1\n Cr Cr4 1 0.000000 0.377187 0.086650 1\n Cr Cr5 1 0.000000 0.022813 0.488348 1\n Cr Cr6 1 0.500000 0.500393 0.238435 1\n Cr Cr7 1 0.500000 0.104426 0.131595 1\n Cr Cr8 1 0.500000 0.295574 0.443403 1\n Cr Cr9 1 0.500000 0.899607 0.336563 1\n Cr Cr10 1 0.500000 0.647218 0.339185 1\n Cr Cr11 1 0.500000 0.248262 0.237217 1\n Cr Cr12 1 0.500000 0.847161 0.139666 1\n Cr Cr13 1 0.500000 0.044274 0.440624 1\n Cr Cr14 1 0.500000 0.752782 0.235812 1\n Cr Cr15 1 0.500000 0.355726 0.134373 1\n Cr Cr16 1 0.500000 0.552839 0.435331 1\n Cr Cr17 1 0.500000 0.151738 0.337780 1\n Cr Cr18 1 0.744612 0.399735 0.337733 1\n Cr Cr19 1 0.744612 0.000265 0.237265 1\n Cr Cr20 1 0.762252 0.591572 0.142601 1\n Cr Cr21 1 0.762252 0.808428 0.432397 1\n Cr Cr22 1 0.255388 0.399735 0.337733 1\n Cr Cr23 1 0.255388 0.000265 0.237265 1\n Cr Cr24 1 0.237748 0.591572 0.142601 1\n Cr Cr25 1 0.237748 0.808428 0.432397 1\n Cr Cr26 1 0.000000 0.395139 0.213948 1\n Cr Cr27 1 0.000000 0.986489 0.120543 1\n Cr Cr28 1 0.000000 0.208618 0.413036 1\n Cr Cr29 1 0.000000 0.799940 0.310551 1\n Cr Cr30 1 0.000000 0.600060 0.264446 1\n Cr Cr31 1 0.000000 0.191382 0.161961 1\n Cr Cr32 1 0.000000 0.413511 0.454454 1\n Cr Cr33 1 0.000000 0.004861 0.361049 1\n", "surface_energy": 3.2797602925346103, "surface_energy_EV_PER_ANG2": 0.20470654573392402, "tasks": { "OUC": 864, "slab": 1726 } }, { "area_fraction": 0.07730341099541281, "initial_structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53747500\n_cell_length_b 4.53747500\n_cell_length_c 27.22485200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr24\n_cell_volume 560.523748877\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.000000 0.000000 0.000000 1\n Cr Cr2 1 0.500000 0.500000 0.083333 1\n Cr Cr3 1 0.000000 0.500000 0.041667 1\n Cr Cr4 1 0.000000 0.500000 0.125000 1\n Cr Cr5 1 0.500000 0.250000 0.000000 1\n Cr Cr6 1 0.500000 0.750000 0.000000 1\n Cr Cr7 1 0.750000 0.000000 0.083333 1\n Cr Cr8 1 0.250000 0.000000 0.083333 1\n Cr Cr9 1 0.000000 0.000000 0.166667 1\n Cr Cr10 1 0.500000 0.500000 0.250000 1\n Cr Cr11 1 0.000000 0.500000 0.208333 1\n Cr Cr12 1 0.000000 0.500000 0.291667 1\n Cr Cr13 1 0.500000 0.250000 0.166667 1\n Cr Cr14 1 0.500000 0.750000 0.166667 1\n Cr Cr15 1 0.750000 0.000000 0.250000 1\n Cr Cr16 1 0.250000 0.000000 0.250000 1\n Cr Cr17 1 0.000000 0.000000 0.333333 1\n Cr Cr18 1 0.500000 0.500000 0.416667 1\n Cr Cr19 1 0.000000 0.500000 0.375000 1\n Cr Cr20 1 0.000000 0.500000 0.458333 1\n Cr Cr21 1 0.500000 0.250000 0.333333 1\n Cr Cr22 1 0.500000 0.750000 0.333333 1\n Cr Cr23 1 0.750000 0.000000 0.416667 1\n Cr Cr24 1 0.250000 0.000000 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53747500\n_cell_length_b 4.53747500\n_cell_length_c 27.22485200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr24\n_cell_volume 560.523748877\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.000000 0.000000 0.000698 1\n Cr Cr2 1 0.500000 0.500000 0.083948 1\n Cr Cr3 1 0.000000 0.500000 0.034602 1\n Cr Cr4 1 0.000000 0.500000 0.123762 1\n Cr Cr5 1 0.500000 0.249965 0.005637 1\n Cr Cr6 1 0.500000 0.750035 0.005637 1\n Cr Cr7 1 0.756123 0.000000 0.083337 1\n Cr Cr8 1 0.243877 0.000000 0.083337 1\n Cr Cr9 1 0.000000 0.000000 0.166683 1\n Cr Cr10 1 0.500000 0.500000 0.249985 1\n Cr Cr11 1 0.000000 0.500000 0.207445 1\n Cr Cr12 1 0.000000 0.500000 0.290488 1\n Cr Cr13 1 0.500000 0.249921 0.166500 1\n Cr Cr14 1 0.500000 0.750079 0.166500 1\n Cr Cr15 1 0.748351 0.000000 0.250109 1\n Cr Cr16 1 0.251649 0.000000 0.250109 1\n Cr Cr17 1 0.000000 0.000000 0.332441 1\n Cr Cr18 1 0.500000 0.500000 0.419984 1\n Cr Cr19 1 0.000000 0.500000 0.376434 1\n Cr Cr20 1 0.000000 0.500000 0.453364 1\n Cr Cr21 1 0.500000 0.252241 0.334323 1\n Cr Cr22 1 0.500000 0.747759 0.334323 1\n Cr Cr23 1 0.747938 0.000000 0.415179 1\n Cr Cr24 1 0.252062 0.000000 0.415179 1\n", "surface_energy": 3.3235123020077766, "surface_energy_EV_PER_ANG2": 0.2074373315015779, "tasks": { "OUC": 861, "slab": 1100 } }, { "area_fraction": 0.32813892688906254, "initial_structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.41700394\n_cell_length_b 7.85906969\n_cell_length_c 22.22864586\n_cell_angle_alpha 89.99689125\n_cell_angle_beta 89.99999635\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr48\n_cell_volume 1121.02797882\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.000000 0.000000 0.708333 1\n Cr Cr2 1 0.500000 0.333327 0.291668 1\n Cr Cr3 1 0.000000 0.666665 0.374999 1\n Cr Cr4 1 0.500000 0.000000 0.458333 1\n Cr Cr5 1 0.000000 0.333335 0.541667 1\n Cr Cr6 1 0.500000 0.666673 0.624999 1\n Cr Cr7 1 0.000000 0.166673 0.374999 1\n Cr Cr8 1 0.500000 0.500000 0.458333 1\n Cr Cr9 1 0.000000 0.833327 0.541668 1\n Cr Cr10 1 0.500000 0.166665 0.624999 1\n Cr Cr11 1 0.000000 0.500000 0.708333 1\n Cr Cr12 1 0.500000 0.833335 0.291667 1\n Cr Cr13 1 0.749985 0.083333 0.291667 1\n Cr Cr14 1 0.249985 0.416667 0.375000 1\n Cr Cr15 1 0.749988 0.750000 0.458333 1\n Cr Cr16 1 0.249992 0.083332 0.541667 1\n Cr Cr17 1 0.749992 0.416668 0.625000 1\n Cr Cr18 1 0.249988 0.750000 0.708333 1\n Cr Cr19 1 0.750008 0.916668 0.375000 1\n Cr Cr20 1 0.250012 0.250000 0.458333 1\n Cr Cr21 1 0.750015 0.583333 0.541667 1\n Cr Cr22 1 0.250015 0.916667 0.625000 1\n Cr Cr23 1 0.750012 0.250000 0.708333 1\n Cr Cr24 1 0.250008 0.583332 0.291667 1\n Cr Cr25 1 0.125000 0.249999 0.270832 1\n Cr Cr26 1 0.624999 0.583333 0.354165 1\n Cr Cr27 1 0.124999 0.916664 0.437499 1\n Cr Cr28 1 0.625000 0.249997 0.520831 1\n Cr Cr29 1 0.125006 0.583331 0.604166 1\n Cr Cr30 1 0.625006 0.916664 0.687497 1\n Cr Cr31 1 0.874994 0.416669 0.312501 1\n Cr Cr32 1 0.375000 0.750003 0.395835 1\n Cr Cr33 1 0.875001 0.083336 0.479168 1\n Cr Cr34 1 0.375001 0.416667 0.562502 1\n Cr Cr35 1 0.875000 0.750001 0.645835 1\n Cr Cr36 1 0.374994 0.083336 0.729169 1\n Cr Cr37 1 0.374994 0.083331 0.354166 1\n Cr Cr38 1 0.874994 0.416664 0.437497 1\n Cr Cr39 1 0.375000 0.749999 0.520832 1\n Cr Cr40 1 0.875001 0.083332 0.604165 1\n Cr Cr41 1 0.375001 0.416664 0.687499 1\n Cr Cr42 1 0.875000 0.749998 0.270831 1\n Cr Cr43 1 0.125000 0.916668 0.312502 1\n Cr Cr44 1 0.625000 0.250001 0.395835 1\n Cr Cr45 1 0.125006 0.583336 0.479169 1\n Cr Cr46 1 0.625006 0.916669 0.562501 1\n Cr Cr47 1 0.125000 0.250003 0.645835 1\n Cr Cr48 1 0.624999 0.583336 0.729168 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.41700394\n_cell_length_b 7.85906969\n_cell_length_c 22.22864586\n_cell_angle_alpha 89.99689125\n_cell_angle_beta 89.99999635\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr48\n_cell_volume 1121.02797882\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.992086 0.986867 0.711222 1\n Cr Cr2 1 0.508157 0.346978 0.288663 1\n Cr Cr3 1 0.000908 0.665354 0.375709 1\n Cr Cr4 1 0.498084 0.000628 0.458156 1\n Cr Cr5 1 0.001818 0.332722 0.541831 1\n Cr Cr6 1 0.499038 0.667987 0.624368 1\n Cr Cr7 1 0.999049 0.165326 0.375623 1\n Cr Cr8 1 0.501807 0.500594 0.458189 1\n Cr Cr9 1 0.998062 0.832709 0.541849 1\n Cr Cr10 1 0.500869 0.167987 0.624299 1\n Cr Cr11 1 0.008106 0.486414 0.711304 1\n Cr Cr12 1 0.492139 0.846324 0.288774 1\n Cr Cr13 1 0.753841 0.096258 0.288487 1\n Cr Cr14 1 0.254093 0.417777 0.375326 1\n Cr Cr15 1 0.750399 0.751591 0.457599 1\n Cr Cr16 1 0.250386 0.081775 0.542396 1\n Cr Cr17 1 0.754088 0.415521 0.624673 1\n Cr Cr18 1 0.253916 0.737098 0.711475 1\n Cr Cr19 1 0.745952 0.917764 0.375323 1\n Cr Cr20 1 0.249511 0.251587 0.457576 1\n Cr Cr21 1 0.749496 0.581755 0.542430 1\n Cr Cr22 1 0.245882 0.915570 0.624662 1\n Cr Cr23 1 0.745726 0.237131 0.711401 1\n Cr Cr24 1 0.245740 0.596156 0.288591 1\n Cr Cr25 1 0.158813 0.231809 0.275769 1\n Cr Cr26 1 0.632112 0.577059 0.354228 1\n Cr Cr27 1 0.124984 0.915277 0.437773 1\n Cr Cr28 1 0.626204 0.250737 0.520634 1\n Cr Cr29 1 0.122330 0.585642 0.605946 1\n Cr Cr30 1 0.598832 0.927267 0.686495 1\n Cr Cr31 1 0.901333 0.406205 0.313475 1\n Cr Cr32 1 0.377629 0.747645 0.394118 1\n Cr Cr33 1 0.873694 0.082636 0.479326 1\n Cr Cr34 1 0.374920 0.418076 0.562248 1\n Cr Cr35 1 0.867909 0.756258 0.645834 1\n Cr Cr36 1 0.341490 0.101406 0.724147 1\n Cr Cr37 1 0.368013 0.077082 0.354177 1\n Cr Cr38 1 0.874938 0.415241 0.437766 1\n Cr Cr39 1 0.373685 0.750712 0.520678 1\n Cr Cr40 1 0.877617 0.085689 0.605896 1\n Cr Cr41 1 0.401344 0.427180 0.686538 1\n Cr Cr42 1 0.841599 0.731967 0.275836 1\n Cr Cr43 1 0.098989 0.906098 0.313520 1\n Cr Cr44 1 0.622372 0.247677 0.394053 1\n Cr Cr45 1 0.126186 0.582595 0.479377 1\n Cr Cr46 1 0.624964 0.918077 0.562232 1\n Cr Cr47 1 0.132117 0.256272 0.645797 1\n Cr Cr48 1 0.658773 0.601517 0.724210 1\n", "surface_energy": 3.3655729512080903, "surface_energy_EV_PER_ANG2": 0.21006255085944403, "tasks": { "OUC": 976, "slab": 2734 } }, { "area_fraction": 0.00667466431697653, "initial_structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.41664119\n_cell_length_b 10.14629709\n_cell_length_c 27.22468300\n_cell_angle_alpha 90.00060426\n_cell_angle_beta 89.99867254\n_cell_angle_gamma 71.56703575\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr72\n_cell_volume 1681.52926352\n_cell_formula_units_Z 72\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.777779 0.444447 0.055555 1\n Cr Cr2 1 0.555550 0.888893 0.111111 1\n Cr Cr3 1 0.000001 0.000000 0.000000 1\n Cr Cr4 1 0.333330 0.333333 0.166667 1\n Cr Cr5 1 0.111117 0.777775 0.222222 1\n Cr Cr6 1 0.888883 0.222225 0.277778 1\n Cr Cr7 1 0.666671 0.666666 0.333333 1\n Cr Cr8 1 0.444449 0.111108 0.388889 1\n Cr Cr9 1 0.222220 0.555553 0.444445 1\n Cr Cr10 1 0.722220 0.555553 0.194445 1\n Cr Cr11 1 0.500000 0.000000 0.250000 1\n Cr Cr12 1 0.944451 0.111107 0.138889 1\n Cr Cr13 1 0.277780 0.444447 0.305555 1\n Cr Cr14 1 0.055549 0.888893 0.361111 1\n Cr Cr15 1 0.833334 0.333333 0.416666 1\n Cr Cr16 1 0.611119 0.777776 0.472222 1\n Cr Cr17 1 0.388881 0.222224 0.027778 1\n Cr Cr18 1 0.166666 0.666668 0.083333 1\n Cr Cr19 1 0.555542 0.638889 0.111110 1\n Cr Cr20 1 0.333329 0.083330 0.166666 1\n Cr Cr21 1 0.777780 0.194442 0.055555 1\n Cr Cr22 1 0.111109 0.527776 0.222222 1\n Cr Cr23 1 0.888880 0.972222 0.277777 1\n Cr Cr24 1 0.666660 0.416669 0.333333 1\n Cr Cr25 1 0.444446 0.861110 0.388889 1\n Cr Cr26 1 0.222206 0.305557 0.444445 1\n Cr Cr27 1 0.999993 0.749999 0.500000 1\n Cr Cr28 1 0.333340 0.583331 0.166667 1\n Cr Cr29 1 0.111120 0.027778 0.222223 1\n Cr Cr30 1 0.555553 0.138890 0.111111 1\n Cr Cr31 1 0.888890 0.472224 0.277778 1\n Cr Cr32 1 0.666671 0.916670 0.333334 1\n Cr Cr33 1 0.444458 0.361111 0.388889 1\n Cr Cr34 1 0.222219 0.805558 0.444446 1\n Cr Cr35 1 0.000008 0.250001 0.000000 1\n Cr Cr36 1 0.777794 0.694443 0.055555 1\n Cr Cr37 1 0.000004 0.499995 0.124998 1\n Cr Cr38 1 0.777784 0.944442 0.180554 1\n Cr Cr39 1 0.222222 0.055549 0.069443 1\n Cr Cr40 1 0.555557 0.388888 0.236109 1\n Cr Cr41 1 0.333339 0.833324 0.291664 1\n Cr Cr42 1 0.111114 0.277773 0.347220 1\n Cr Cr43 1 0.888890 0.722218 0.402777 1\n Cr Cr44 1 0.666665 0.166667 0.458332 1\n Cr Cr45 1 0.444448 0.611103 0.013887 1\n Cr Cr46 1 0.888886 0.722228 0.152780 1\n Cr Cr47 1 0.666661 0.166676 0.208336 1\n Cr Cr48 1 0.111111 0.277781 0.097223 1\n Cr Cr49 1 0.444443 0.611113 0.263890 1\n Cr Cr50 1 0.222216 0.055559 0.319446 1\n Cr Cr51 1 0.999996 0.500005 0.375002 1\n Cr Cr52 1 0.777779 0.944451 0.430557 1\n Cr Cr53 1 0.555551 0.388898 0.486113 1\n Cr Cr54 1 0.333334 0.833333 0.041668 1\n Cr Cr55 1 0.972223 0.305559 0.194443 1\n Cr Cr56 1 0.750002 0.750000 0.249998 1\n Cr Cr57 1 0.194448 0.861114 0.138887 1\n Cr Cr58 1 0.527780 0.194443 0.305553 1\n Cr Cr59 1 0.305552 0.638888 0.361109 1\n Cr Cr60 1 0.083331 0.083332 0.416665 1\n Cr Cr61 1 0.861110 0.527778 0.472220 1\n Cr Cr62 1 0.638889 0.972224 0.027776 1\n Cr Cr63 1 0.416669 0.416671 0.083331 1\n Cr Cr64 1 0.694448 0.361112 0.138891 1\n Cr Cr65 1 0.472220 0.805557 0.194447 1\n Cr Cr66 1 0.916669 0.916667 0.083335 1\n Cr Cr67 1 0.249998 0.249999 0.250002 1\n Cr Cr68 1 0.027776 0.694441 0.305557 1\n Cr Cr69 1 0.805552 0.138886 0.361113 1\n Cr Cr70 1 0.583332 0.583329 0.416669 1\n Cr Cr71 1 0.361111 0.027776 0.472224 1\n Cr Cr72 1 0.138890 0.472222 0.027780 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.41664119\n_cell_length_b 10.14629709\n_cell_length_c 27.22468300\n_cell_angle_alpha 90.00060426\n_cell_angle_beta 89.99867254\n_cell_angle_gamma 71.56703575\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr72\n_cell_volume 1681.52926352\n_cell_formula_units_Z 72\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.778275 0.438850 0.053961 1\n Cr Cr2 1 0.556967 0.888134 0.111457 1\n Cr Cr3 1 0.993902 0.993753 0.009683 1\n Cr Cr4 1 0.332819 0.334046 0.166495 1\n Cr Cr5 1 0.111763 0.777569 0.221785 1\n Cr Cr6 1 0.888588 0.222492 0.277821 1\n Cr Cr7 1 0.668244 0.665867 0.332840 1\n Cr Cr8 1 0.440422 0.112440 0.389857 1\n Cr Cr9 1 0.224722 0.565915 0.445863 1\n Cr Cr10 1 0.721560 0.555717 0.193749 1\n Cr Cr11 1 0.499652 0.999941 0.250180 1\n Cr Cr12 1 0.946688 0.111643 0.139266 1\n Cr Cr13 1 0.279703 0.444060 0.305932 1\n Cr Cr14 1 0.053209 0.888688 0.360936 1\n Cr Cr15 1 0.850246 0.327773 0.419919 1\n Cr Cr16 1 0.588049 0.763602 0.473173 1\n Cr Cr17 1 0.420258 0.235223 0.025604 1\n Cr Cr18 1 0.153257 0.672259 0.079740 1\n Cr Cr19 1 0.558876 0.638274 0.110145 1\n Cr Cr20 1 0.333425 0.082504 0.166810 1\n Cr Cr21 1 0.795712 0.185762 0.055071 1\n Cr Cr22 1 0.111092 0.527587 0.222141 1\n Cr Cr23 1 0.888215 0.972691 0.278066 1\n Cr Cr24 1 0.669075 0.416028 0.334389 1\n Cr Cr25 1 0.441944 0.859273 0.389062 1\n Cr Cr26 1 0.217080 0.295680 0.444169 1\n Cr Cr27 1 0.917703 0.773554 0.493676 1\n Cr Cr28 1 0.332994 0.583629 0.165141 1\n Cr Cr29 1 0.111149 0.027535 0.222126 1\n Cr Cr30 1 0.555159 0.139101 0.110855 1\n Cr Cr31 1 0.890946 0.472061 0.277496 1\n Cr Cr32 1 0.664317 0.917724 0.333296 1\n Cr Cr33 1 0.443268 0.362675 0.389383 1\n Cr Cr34 1 0.197149 0.813846 0.443604 1\n Cr Cr35 1 0.082028 0.238667 0.005472 1\n Cr Cr36 1 0.781956 0.706410 0.055478 1\n Cr Cr37 1 0.996900 0.502603 0.124503 1\n Cr Cr38 1 0.776948 0.945762 0.180251 1\n Cr Cr39 1 0.224482 0.049991 0.069583 1\n Cr Cr40 1 0.555384 0.389332 0.235893 1\n Cr Cr41 1 0.331971 0.833255 0.291691 1\n Cr Cr42 1 0.112477 0.275589 0.347669 1\n Cr Cr43 1 0.882339 0.723101 0.401232 1\n Cr Cr44 1 0.658204 0.177352 0.456616 1\n Cr Cr45 1 0.463997 0.585048 0.017506 1\n Cr Cr46 1 0.888433 0.723950 0.152547 1\n Cr Cr47 1 0.666347 0.167255 0.208166 1\n Cr Cr48 1 0.115985 0.277385 0.097538 1\n Cr Cr49 1 0.445574 0.610420 0.263948 1\n Cr Cr50 1 0.221622 0.055037 0.319996 1\n Cr Cr51 1 0.004461 0.499036 0.375036 1\n Cr Cr52 1 0.771543 0.952129 0.429259 1\n Cr Cr53 1 0.537071 0.413842 0.481451 1\n Cr Cr54 1 0.345675 0.815994 0.044371 1\n Cr Cr55 1 0.973588 0.305806 0.194222 1\n Cr Cr56 1 0.751070 0.750091 0.249913 1\n Cr Cr57 1 0.194473 0.860148 0.138810 1\n Cr Cr58 1 0.528580 0.194635 0.306281 1\n Cr Cr59 1 0.307329 0.638893 0.361563 1\n Cr Cr60 1 0.085483 0.076284 0.419589 1\n Cr Cr61 1 0.912212 0.521661 0.470607 1\n Cr Cr62 1 0.580147 0.981305 0.026704 1\n Cr Cr63 1 0.404753 0.419205 0.083038 1\n Cr Cr64 1 0.694781 0.360483 0.137851 1\n Cr Cr65 1 0.472581 0.804691 0.194142 1\n Cr Cr66 1 0.910385 0.921903 0.080832 1\n Cr Cr67 1 0.250041 0.249716 0.250242 1\n Cr Cr68 1 0.028282 0.694575 0.305425 1\n Cr Cr69 1 0.808365 0.139415 0.361875 1\n Cr Cr70 1 0.598250 0.579699 0.416152 1\n Cr Cr71 1 0.405040 0.013118 0.472467 1\n Cr Cr72 1 0.094814 0.480321 0.028386 1\n", "surface_energy": 3.5058768320590663, "surface_energy_EV_PER_ANG2": 0.218819630719043, "tasks": { "OUC": 952, "slab": 1519 } }, { "area_fraction": 0.0019135487309892073, "initial_structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.41655563\n_cell_length_b 6.41655563\n_cell_length_c 31.43674987\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr48\n_cell_volume 1120.91375722\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.666667 0.666667 0.083333 1\n Cr Cr2 1 0.000000 0.000000 0.000000 1\n Cr Cr3 1 0.333333 0.333333 0.166667 1\n Cr Cr4 1 0.666667 0.666667 0.208333 1\n Cr Cr5 1 0.000000 0.000000 0.125000 1\n Cr Cr6 1 0.333333 0.333333 0.041667 1\n Cr Cr7 1 0.416655 0.916679 0.145833 1\n Cr Cr8 1 0.749988 0.250012 0.062500 1\n Cr Cr9 1 0.083321 0.583345 0.229167 1\n Cr Cr10 1 0.250012 0.749988 0.187500 1\n Cr Cr11 1 0.583345 0.083321 0.104167 1\n Cr Cr12 1 0.916679 0.416655 0.020833 1\n Cr Cr13 1 0.916679 0.666667 0.145833 1\n Cr Cr14 1 0.250012 0.000000 0.062500 1\n Cr Cr15 1 0.583345 0.333333 0.229167 1\n Cr Cr16 1 0.749988 0.000000 0.187500 1\n Cr Cr17 1 0.083321 0.333333 0.104167 1\n Cr Cr18 1 0.416655 0.666667 0.020833 1\n Cr Cr19 1 0.000000 0.250012 0.187500 1\n Cr Cr20 1 0.333333 0.583345 0.104167 1\n Cr Cr21 1 0.666667 0.916679 0.020833 1\n Cr Cr22 1 0.666667 0.416655 0.145833 1\n Cr Cr23 1 0.000000 0.749988 0.062500 1\n Cr Cr24 1 0.333333 0.083321 0.229167 1\n Cr Cr25 1 0.666667 0.666667 0.333333 1\n Cr Cr26 1 0.000000 0.000000 0.250000 1\n Cr Cr27 1 0.333333 0.333333 0.416667 1\n Cr Cr28 1 0.666667 0.666667 0.458333 1\n Cr Cr29 1 0.000000 0.000000 0.375000 1\n Cr Cr30 1 0.333333 0.333333 0.291667 1\n Cr Cr31 1 0.416655 0.916679 0.395833 1\n Cr Cr32 1 0.749988 0.250012 0.312500 1\n Cr Cr33 1 0.083321 0.583345 0.479167 1\n Cr Cr34 1 0.250012 0.749988 0.437500 1\n Cr Cr35 1 0.583345 0.083321 0.354167 1\n Cr Cr36 1 0.916679 0.416655 0.270833 1\n Cr Cr37 1 0.916679 0.666667 0.395833 1\n Cr Cr38 1 0.250012 0.000000 0.312500 1\n Cr Cr39 1 0.583345 0.333333 0.479167 1\n Cr Cr40 1 0.749988 0.000000 0.437500 1\n Cr Cr41 1 0.083321 0.333333 0.354167 1\n Cr Cr42 1 0.416655 0.666667 0.270833 1\n Cr Cr43 1 0.000000 0.250012 0.437500 1\n Cr Cr44 1 0.333333 0.583345 0.354167 1\n Cr Cr45 1 0.666667 0.916679 0.270833 1\n Cr Cr46 1 0.666667 0.416655 0.395833 1\n Cr Cr47 1 0.000000 0.749988 0.312500 1\n Cr Cr48 1 0.333333 0.083321 0.479167 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.41655563\n_cell_length_b 6.41655563\n_cell_length_c 31.43674987\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr\n_chemical_formula_sum Cr48\n_cell_volume 1120.91375722\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.666667 0.666667 0.084435 1\n Cr Cr2 1 0.000000 0.000000 0.006957 1\n Cr Cr3 1 0.333333 0.333333 0.166315 1\n Cr Cr4 1 0.666667 0.666667 0.208026 1\n Cr Cr5 1 0.000000 0.000000 0.124408 1\n Cr Cr6 1 0.333333 0.333333 0.040974 1\n Cr Cr7 1 0.414826 0.916131 0.145256 1\n Cr Cr8 1 0.761015 0.250084 0.059894 1\n Cr Cr9 1 0.083393 0.582984 0.229142 1\n Cr Cr10 1 0.249935 0.749265 0.187179 1\n Cr Cr11 1 0.581849 0.085438 0.103723 1\n Cr Cr12 1 0.928446 0.443644 0.024329 1\n Cr Cr13 1 0.916131 0.669044 0.145256 1\n Cr Cr14 1 0.250084 0.988901 0.059894 1\n Cr Cr15 1 0.582984 0.333623 0.229142 1\n Cr Cr16 1 0.749265 0.000800 0.187179 1\n Cr Cr17 1 0.085438 0.332712 0.103723 1\n Cr Cr18 1 0.443644 0.627911 0.024329 1\n Cr Cr19 1 0.000800 0.249935 0.187179 1\n Cr Cr20 1 0.332712 0.581849 0.103723 1\n Cr Cr21 1 0.627911 0.928446 0.024329 1\n Cr Cr22 1 0.669044 0.414826 0.145256 1\n Cr Cr23 1 0.988901 0.761015 0.059894 1\n Cr Cr24 1 0.333623 0.083393 0.229142 1\n Cr Cr25 1 0.666667 0.666667 0.333093 1\n Cr Cr26 1 0.000000 0.000000 0.249909 1\n Cr Cr27 1 0.333333 0.333333 0.416568 1\n Cr Cr28 1 0.666667 0.666667 0.457864 1\n Cr Cr29 1 0.000000 -0.000000 0.376272 1\n Cr Cr30 1 0.333333 0.333333 0.292197 1\n Cr Cr31 1 0.417258 0.912738 0.395717 1\n Cr Cr32 1 0.750946 0.249604 0.312789 1\n Cr Cr33 1 0.065402 0.565042 0.473867 1\n Cr Cr34 1 0.237795 0.748844 0.439871 1\n Cr Cr35 1 0.584532 0.083328 0.354996 1\n Cr Cr36 1 0.917274 0.416782 0.270897 1\n Cr Cr37 1 0.912738 0.670005 0.395717 1\n Cr Cr38 1 0.249604 0.999450 0.312789 1\n Cr Cr39 1 0.565042 0.369554 0.473867 1\n Cr Cr40 1 0.748844 0.013362 0.439871 1\n Cr Cr41 1 0.083328 0.332140 0.354996 1\n Cr Cr42 1 0.416782 0.665945 0.270897 1\n Cr Cr43 1 0.013362 0.237795 0.439871 1\n Cr Cr44 1 0.332140 0.584532 0.354996 1\n Cr Cr45 1 0.665945 0.917274 0.270897 1\n Cr Cr46 1 0.670005 0.417258 0.395717 1\n Cr Cr47 1 0.999450 0.750946 0.312789 1\n Cr Cr48 1 0.369554 0.065402 0.473867 1\n", "surface_energy": 3.5407030660649856, "surface_energy_EV_PER_ANG2": 0.22099331337521166, "tasks": { "OUC": 860, "slab": 1722 } } ], "weighted_surface_energy": 3.3199339282514355, "weighted_surface_energy_EV_PER_ANG2": 0.2072139869685421 }, { "e_above_hull": 0, "material_id": "mp-21462", "polymorph": 0, "pretty_formula": "Eu", "shape_factor": 4.993842521221773, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.023913792886584167, "surfaces": [ { "area_fraction": 0.06222106301696947, "initial_structure": "# generated using pymatgen\ndata_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.37188400\n_cell_length_b 6.88126000\n_cell_length_c 23.83160400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 89.99970625\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu12\n_cell_volume 1044.93458139\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1 0.750000 0.333292 0.125000 1\n Eu Eu2 1 0.750000 0.833292 0.041667 1\n Eu Eu3 1 0.250000 0.666708 0.125000 1\n Eu Eu4 1 0.250000 0.166708 0.041667 1\n Eu Eu5 1 0.750000 0.333292 0.291667 1\n Eu Eu6 1 0.750000 0.833292 0.208333 1\n Eu Eu7 1 0.250000 0.666708 0.291667 1\n Eu Eu8 1 0.250000 0.166708 0.208333 1\n Eu Eu9 1 0.750000 0.333292 0.458333 1\n Eu Eu10 1 0.750000 0.833292 0.375000 1\n Eu Eu11 1 0.250000 0.666708 0.458333 1\n Eu Eu12 1 0.250000 0.166708 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.37188400\n_cell_length_b 6.88126000\n_cell_length_c 23.83160400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 89.99970625\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu12\n_cell_volume 1044.93458139\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1 0.749977 0.318134 0.127247 1\n Eu Eu2 1 0.749966 0.799088 0.038263 1\n Eu Eu3 1 0.249976 0.681359 0.127230 1\n Eu Eu4 1 0.249972 0.200148 0.038310 1\n Eu Eu5 1 0.750008 0.325225 0.293186 1\n Eu Eu6 1 0.749992 0.825060 0.206784 1\n Eu Eu7 1 0.250029 0.675116 0.293138 1\n Eu Eu8 1 0.249994 0.175122 0.206872 1\n Eu Eu9 1 0.750012 0.298945 0.461812 1\n Eu Eu10 1 0.750035 0.818821 0.372632 1\n Eu Eu11 1 0.250027 0.701095 0.461748 1\n Eu Eu12 1 0.250011 0.181887 0.372779 1\n", "surface_energy": 0.5021276451887664, "surface_energy_EV_PER_ANG2": 0.031340343987354705, "tasks": { "OUC": 1837, "slab": 1981 } }, { "area_fraction": 0.05351269472702558, "initial_structure": "# generated using pymatgen\ndata_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.38000700\n_cell_length_b 10.51179831\n_cell_length_c 23.82361500\n_cell_angle_alpha 79.11350002\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu18\n_cell_volume 1568.98487686\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1 0.750000 0.555550 0.398149 1\n Eu Eu2 1 0.750000 0.222216 0.342593 1\n Eu Eu3 1 0.750000 0.888883 0.287038 1\n Eu Eu4 1 0.250000 0.777784 0.379629 1\n Eu Eu5 1 0.250000 0.444450 0.324074 1\n Eu Eu6 1 0.250000 0.111117 0.268518 1\n Eu Eu7 1 0.750000 0.555550 0.564815 1\n Eu Eu8 1 0.750000 0.222216 0.509260 1\n Eu Eu9 1 0.750000 0.888883 0.453704 1\n Eu Eu10 1 0.250000 0.777784 0.546296 1\n Eu Eu11 1 0.250000 0.444450 0.490740 1\n Eu Eu12 1 0.250000 0.111117 0.435185 1\n Eu Eu13 1 0.750000 0.555550 0.731482 1\n Eu Eu14 1 0.750000 0.222216 0.675926 1\n Eu Eu15 1 0.750000 0.888883 0.620371 1\n Eu Eu16 1 0.250000 0.777784 0.712962 1\n Eu Eu17 1 0.250000 0.444450 0.657407 1\n Eu Eu18 1 0.250000 0.111117 0.601851 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.38000700\n_cell_length_b 10.51179831\n_cell_length_c 23.82361500\n_cell_angle_alpha 79.11350002\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu18\n_cell_volume 1568.98487686\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1 0.750000 0.546344 0.404334 1\n Eu Eu2 1 0.750000 0.214130 0.340123 1\n Eu Eu3 1 0.750000 0.852783 0.287128 1\n Eu Eu4 1 0.250000 0.779892 0.383942 1\n Eu Eu5 1 0.250000 0.466410 0.317151 1\n Eu Eu6 1 0.250000 0.095782 0.269379 1\n Eu Eu7 1 0.750000 0.544951 0.569359 1\n Eu Eu8 1 0.750000 0.218810 0.509637 1\n Eu Eu9 1 0.750000 0.886525 0.451445 1\n Eu Eu10 1 0.250000 0.780142 0.548555 1\n Eu Eu11 1 0.250000 0.447856 0.490363 1\n Eu Eu12 1 0.250000 0.121716 0.430641 1\n Eu Eu13 1 0.750000 0.570885 0.730621 1\n Eu Eu14 1 0.750000 0.200256 0.682849 1\n Eu Eu15 1 0.750000 0.886775 0.616058 1\n Eu Eu16 1 0.250000 0.813884 0.712872 1\n Eu Eu17 1 0.250000 0.452536 0.659877 1\n Eu Eu18 1 0.250000 0.120323 0.595666 1\n", "surface_energy": 0.5073085695754306, "surface_energy_EV_PER_ANG2": 0.031663711868024746, "tasks": { "OUC": 1840, "slab": 2711 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.51555661\n_cell_length_b 7.50943665\n_cell_length_c 23.83157000\n_cell_angle_alpha 105.33501384\n_cell_angle_beta 79.11375973\n_cell_angle_gamma 66.44817782\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu18\n_cell_volume 1568.65169866\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1 0.027764 0.250005 0.351853 1\n Eu Eu2 1 0.361097 0.250005 0.407409 1\n Eu Eu3 1 0.694430 0.250005 0.296298 1\n Eu Eu4 1 0.638903 0.749995 0.259258 1\n Eu Eu5 1 0.972236 0.749995 0.314813 1\n Eu Eu6 1 0.305570 0.749995 0.370369 1\n Eu Eu7 1 0.027764 0.250005 0.518520 1\n Eu Eu8 1 0.361097 0.250005 0.574076 1\n Eu Eu9 1 0.694430 0.250005 0.462965 1\n Eu Eu10 1 0.638903 0.749995 0.425924 1\n Eu Eu11 1 0.972236 0.749995 0.481480 1\n Eu Eu12 1 0.305570 0.749995 0.537035 1\n Eu Eu13 1 0.027764 0.250005 0.685187 1\n Eu Eu14 1 0.361097 0.250005 0.740742 1\n Eu Eu15 1 0.694430 0.250005 0.629631 1\n Eu Eu16 1 0.638903 0.749995 0.592591 1\n Eu Eu17 1 0.972236 0.749995 0.648147 1\n Eu Eu18 1 0.305570 0.749995 0.703702 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.51555661\n_cell_length_b 7.50943665\n_cell_length_c 23.83157000\n_cell_angle_alpha 105.33501384\n_cell_angle_beta 79.11375973\n_cell_angle_gamma 66.44817782\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu18\n_cell_volume 1568.65169866\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1 0.047213 0.238563 0.348705 1\n Eu Eu2 1 0.359837 0.256021 0.415063 1\n Eu Eu3 1 0.689248 0.268751 0.296478 1\n Eu Eu4 1 0.570984 0.814153 0.265194 1\n Eu Eu5 1 0.956399 0.747281 0.310677 1\n Eu Eu6 1 0.294393 0.740216 0.375492 1\n Eu Eu7 1 0.034483 0.248531 0.518614 1\n Eu Eu8 1 0.363960 0.253478 0.578581 1\n Eu Eu9 1 0.702950 0.243241 0.458016 1\n Eu Eu10 1 0.636040 0.746522 0.421419 1\n Eu Eu11 1 0.965517 0.751469 0.481386 1\n Eu Eu12 1 0.297050 0.756759 0.541984 1\n Eu Eu13 1 0.043601 0.252719 0.689323 1\n Eu Eu14 1 0.429016 0.185847 0.734806 1\n Eu Eu15 1 0.705607 0.259784 0.624508 1\n Eu Eu16 1 0.640163 0.743979 0.584937 1\n Eu Eu17 1 0.952787 0.761437 0.651295 1\n Eu Eu18 1 0.310752 0.731249 0.703522 1\n", "surface_energy": 0.5279866372613051, "surface_energy_EV_PER_ANG2": 0.03295433539867199, "tasks": { "OUC": 2097, "slab": 2545 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.86719137\n_cell_length_b 7.48235173\n_cell_length_c 34.21008068\n_cell_angle_alpha 79.89075425\n_cell_angle_beta 90.00000331\n_cell_angle_gamma 90.00000216\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu20\n_cell_volume 1730.51752693\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1 0.666707 0.200000 0.725000 1\n Eu Eu2 1 0.166707 0.700000 0.475000 1\n Eu Eu3 1 0.666707 0.000000 0.625000 1\n Eu Eu4 1 0.166707 0.500000 0.375000 1\n Eu Eu5 1 0.166707 0.100000 0.675000 1\n Eu Eu6 1 0.666707 0.600000 0.425000 1\n Eu Eu7 1 0.666707 0.800000 0.525000 1\n Eu Eu8 1 0.166707 0.300000 0.275000 1\n Eu Eu9 1 0.166707 0.900000 0.575000 1\n Eu Eu10 1 0.666707 0.400000 0.325000 1\n Eu Eu11 1 0.833293 0.500000 0.625000 1\n Eu Eu12 1 0.333293 0.000000 0.375000 1\n Eu Eu13 1 0.833293 0.300000 0.525000 1\n Eu Eu14 1 0.333293 0.800000 0.275000 1\n Eu Eu15 1 0.333293 0.400000 0.575000 1\n Eu Eu16 1 0.833293 0.900000 0.325000 1\n Eu Eu17 1 0.333293 0.600000 0.675000 1\n Eu Eu18 1 0.833293 0.100000 0.425000 1\n Eu Eu19 1 0.833293 0.700000 0.725000 1\n Eu Eu20 1 0.333293 0.200000 0.475000 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.86719137\n_cell_length_b 7.48235173\n_cell_length_c 34.21008068\n_cell_angle_alpha 79.89075425\n_cell_angle_beta 90.00000331\n_cell_angle_gamma 90.00000216\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu20\n_cell_volume 1730.51752693\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1 0.666011 0.199321 0.723780 1\n Eu Eu2 1 0.165775 0.699585 0.474973 1\n Eu Eu3 1 0.669970 0.998502 0.626462 1\n Eu Eu4 1 0.169970 0.501498 0.373538 1\n Eu Eu5 1 0.165053 0.102057 0.674709 1\n Eu Eu6 1 0.667498 0.599975 0.424715 1\n Eu Eu7 1 0.665775 0.800415 0.525027 1\n Eu Eu8 1 0.166011 0.300679 0.276220 1\n Eu Eu9 1 0.167498 0.900025 0.575285 1\n Eu Eu10 1 0.665053 0.397943 0.325291 1\n Eu Eu11 1 0.830030 0.498502 0.626462 1\n Eu Eu12 1 0.330030 0.001498 0.373538 1\n Eu Eu13 1 0.834225 0.300415 0.525027 1\n Eu Eu14 1 0.333989 0.800679 0.276220 1\n Eu Eu15 1 0.332502 0.400025 0.575285 1\n Eu Eu16 1 0.834947 0.897943 0.325291 1\n Eu Eu17 1 0.334947 0.602057 0.674709 1\n Eu Eu18 1 0.832502 0.099975 0.424715 1\n Eu Eu19 1 0.833989 0.699321 0.723780 1\n Eu Eu20 1 0.334225 0.199585 0.474973 1\n", "surface_energy": 0.5360788871811605, "surface_energy_EV_PER_ANG2": 0.033459413935075955, "tasks": { "OUC": 2784, "slab": 2926 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.89507900\n_cell_length_b 13.37199454\n_cell_length_c 23.87640900\n_cell_angle_alpha 98.55716682\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.05937909\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu24\n_cell_volume 2101.63114767\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1 0.854166 0.625000 0.385417 1\n Eu Eu2 1 0.104166 0.125000 0.343750 1\n Eu Eu3 1 0.604166 0.125000 0.260417 1\n Eu Eu4 1 0.354166 0.625000 0.302083 1\n Eu Eu5 1 0.395834 0.875000 0.406250 1\n Eu Eu6 1 0.645834 0.375000 0.364583 1\n Eu Eu7 1 0.145834 0.375000 0.281250 1\n Eu Eu8 1 0.895834 0.875000 0.322917 1\n Eu Eu9 1 0.854166 0.625000 0.552083 1\n Eu Eu10 1 0.104166 0.125000 0.510417 1\n Eu Eu11 1 0.604166 0.125000 0.427083 1\n Eu Eu12 1 0.354166 0.625000 0.468750 1\n Eu Eu13 1 0.395834 0.875000 0.572917 1\n Eu Eu14 1 0.645834 0.375000 0.531250 1\n Eu Eu15 1 0.145834 0.375000 0.447917 1\n Eu Eu16 1 0.895834 0.875000 0.489583 1\n Eu Eu17 1 0.854166 0.625000 0.718750 1\n Eu Eu18 1 0.104166 0.125000 0.677083 1\n Eu Eu19 1 0.604166 0.125000 0.593750 1\n Eu Eu20 1 0.354166 0.625000 0.635417 1\n Eu Eu21 1 0.395834 0.875000 0.739583 1\n Eu Eu22 1 0.645834 0.375000 0.697917 1\n Eu Eu23 1 0.145834 0.375000 0.614583 1\n Eu Eu24 1 0.895834 0.875000 0.656250 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.89507900\n_cell_length_b 13.37199454\n_cell_length_c 23.87640900\n_cell_angle_alpha 98.55716682\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 75.05937909\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu24\n_cell_volume 2101.63114767\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1 0.871029 0.626290 0.390411 1\n Eu Eu2 1 0.108327 0.122783 0.344020 1\n Eu Eu3 1 0.604128 0.149794 0.260651 1\n Eu Eu4 1 0.401020 0.616989 0.298465 1\n Eu Eu5 1 0.389464 0.872846 0.407344 1\n Eu Eu6 1 0.626395 0.376218 0.369125 1\n Eu Eu7 1 0.088699 0.387447 0.278965 1\n Eu Eu8 1 0.876487 0.865516 0.318528 1\n Eu Eu9 1 0.863972 0.627054 0.555115 1\n Eu Eu10 1 0.108089 0.123572 0.511145 1\n Eu Eu11 1 0.609899 0.121969 0.424764 1\n Eu Eu12 1 0.363459 0.626243 0.467678 1\n Eu Eu13 1 0.390101 0.878031 0.575236 1\n Eu Eu14 1 0.636541 0.373757 0.532322 1\n Eu Eu15 1 0.136028 0.372946 0.444885 1\n Eu Eu16 1 0.891911 0.876428 0.488855 1\n Eu Eu17 1 0.911301 0.612553 0.721035 1\n Eu Eu18 1 0.123513 0.134484 0.681472 1\n Eu Eu19 1 0.610536 0.127154 0.592656 1\n Eu Eu20 1 0.373605 0.623782 0.630875 1\n Eu Eu21 1 0.395872 0.850206 0.739349 1\n Eu Eu22 1 0.598980 0.383011 0.701535 1\n Eu Eu23 1 0.128971 0.373710 0.609589 1\n Eu Eu24 1 0.891673 0.877217 0.655980 1\n", "surface_energy": 0.5252796738597802, "surface_energy_EV_PER_ANG2": 0.03278538002451991, "tasks": { "OUC": 1842, "slab": 2723 } }, { "area_fraction": 0.06390350053058973, "initial_structure": "# generated using pymatgen\ndata_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.50983412\n_cell_length_b 9.38055318\n_cell_length_c 23.00279451\n_cell_angle_alpha 85.48472517\n_cell_angle_beta 86.97222203\n_cell_angle_gamma 76.04639771\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu18\n_cell_volume 1566.80623948\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1 0.282403 0.805557 0.662037 1\n Eu Eu2 1 0.671292 0.472223 0.606481 1\n Eu Eu3 1 0.893514 0.138890 0.717592 1\n Eu Eu4 1 0.773153 0.861110 0.615741 1\n Eu Eu5 1 0.995374 0.527777 0.726852 1\n Eu Eu6 1 0.384264 0.194443 0.671297 1\n Eu Eu7 1 0.449069 0.805557 0.495370 1\n Eu Eu8 1 0.837959 0.472223 0.439814 1\n Eu Eu9 1 0.060181 0.138890 0.550926 1\n Eu Eu10 1 0.939819 0.861110 0.449074 1\n Eu Eu11 1 0.162041 0.527777 0.560186 1\n Eu Eu12 1 0.550931 0.194443 0.504630 1\n Eu Eu13 1 0.615736 0.805557 0.328703 1\n Eu Eu14 1 0.004626 0.472223 0.273148 1\n Eu Eu15 1 0.226847 0.138890 0.384259 1\n Eu Eu16 1 0.106486 0.861110 0.282408 1\n Eu Eu17 1 0.328708 0.527777 0.393519 1\n Eu Eu18 1 0.717597 0.194443 0.337963 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.50983412\n_cell_length_b 9.38055318\n_cell_length_c 23.00279451\n_cell_angle_alpha 85.48472517\n_cell_angle_beta 86.97222203\n_cell_angle_gamma 76.04639771\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu18\n_cell_volume 1566.80623948\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1 0.312987 0.786967 0.670941 1\n Eu Eu2 1 0.674357 0.464020 0.601010 1\n Eu Eu3 1 0.881939 0.125349 0.717400 1\n Eu Eu4 1 0.770702 0.873838 0.609277 1\n Eu Eu5 1 0.904829 0.568689 0.726932 1\n Eu Eu6 1 0.368345 0.216209 0.674083 1\n Eu Eu7 1 0.450088 0.801630 0.496345 1\n Eu Eu8 1 0.850708 0.463971 0.436351 1\n Eu Eu9 1 0.071576 0.132039 0.555692 1\n Eu Eu10 1 0.928424 0.867961 0.444308 1\n Eu Eu11 1 0.149292 0.536029 0.563649 1\n Eu Eu12 1 0.549912 0.198370 0.503655 1\n Eu Eu13 1 0.631655 0.783791 0.325917 1\n Eu Eu14 1 0.095171 0.431311 0.273068 1\n Eu Eu15 1 0.229298 0.126162 0.390723 1\n Eu Eu16 1 0.118061 0.874651 0.282600 1\n Eu Eu17 1 0.325643 0.535980 0.398990 1\n Eu Eu18 1 0.687013 0.213033 0.329059 1\n", "surface_energy": 0.5129418056264899, "surface_energy_EV_PER_ANG2": 0.032015310823576774, "tasks": { "OUC": 2077, "slab": 2535 } }, { "area_fraction": 0.08943430678527972, "initial_structure": "# generated using pymatgen\ndata_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96949877\n_cell_length_b 3.96949877\n_cell_length_c 25.51757100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001287\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu4\n_cell_volume 348.210009576\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1 0.333333 0.666667 0.062500 1\n Eu Eu2 1 0.666667 0.333333 0.187500 1\n Eu Eu3 1 0.333333 0.666667 0.312500 1\n Eu Eu4 1 0.666667 0.333333 0.437500 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96949877\n_cell_length_b 3.96949877\n_cell_length_c 25.51757100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001287\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu4\n_cell_volume 348.210009576\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1 0.333333 0.666667 0.063360 1\n Eu Eu2 1 0.666667 0.333333 0.186518 1\n Eu Eu3 1 0.333333 0.666667 0.313482 1\n Eu Eu4 1 0.666667 0.333333 0.436640 1\n", "surface_energy": 0.48562749607568306, "surface_energy_EV_PER_ANG2": 0.03031048563559581, "tasks": { "OUC": 1838, "slab": 1960 } }, { "area_fraction": 0.4094537147810956, "initial_structure": "# generated using pymatgen\ndata_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97503673\n_cell_length_b 7.50947651\n_cell_length_c 27.54887337\n_cell_angle_alpha 117.29477365\n_cell_angle_beta 90.00000683\n_cell_angle_gamma 74.65276949\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu8\n_cell_volume 697.621853536\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1 0.375000 0.250000 0.322909 1\n Eu Eu2 1 0.875000 0.250000 0.447909 1\n Eu Eu3 1 0.625000 0.750000 0.427091 1\n Eu Eu4 1 0.125000 0.750000 0.302091 1\n Eu Eu5 1 0.375000 0.250000 0.572909 1\n Eu Eu6 1 0.875000 0.250000 0.697909 1\n Eu Eu7 1 0.625000 0.750000 0.677091 1\n Eu Eu8 1 0.125000 0.750000 0.552091 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97503673\n_cell_length_b 7.50947651\n_cell_length_c 27.54887337\n_cell_angle_alpha 117.29477365\n_cell_angle_beta 90.00000683\n_cell_angle_gamma 74.65276949\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu8\n_cell_volume 697.621853536\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1 0.371813 0.256374 0.325777 1\n Eu Eu2 1 0.877220 0.245560 0.447498 1\n Eu Eu3 1 0.627229 0.745543 0.426654 1\n Eu Eu4 1 0.122937 0.754125 0.306376 1\n Eu Eu5 1 0.372771 0.254457 0.573346 1\n Eu Eu6 1 0.877063 0.245875 0.693624 1\n Eu Eu7 1 0.628187 0.743626 0.674223 1\n Eu Eu8 1 0.122780 0.754440 0.552502 1\n", "surface_energy": 0.4776090927210232, "surface_energy_EV_PER_ANG2": 0.029810016239472586, "tasks": { "OUC": 2076, "slab": 2124 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96626454\n_cell_length_b 6.37408800\n_cell_length_c 31.73011400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000446\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu10\n_cell_volume 694.707544512\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1 0.333334 0.250000 0.291667 1\n Eu Eu2 1 0.666666 0.750000 0.208333 1\n Eu Eu3 1 0.333334 0.250000 0.416667 1\n Eu Eu4 1 0.666666 0.750000 0.333333 1\n Eu Eu5 1 0.333334 0.250000 0.541667 1\n Eu Eu6 1 0.666666 0.750000 0.458333 1\n Eu Eu7 1 0.333334 0.250000 0.666667 1\n Eu Eu8 1 0.666666 0.750000 0.583333 1\n Eu Eu9 1 0.333334 0.250000 0.791667 1\n Eu Eu10 1 0.666666 0.750000 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96626454\n_cell_length_b 6.37408800\n_cell_length_c 31.73011400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000446\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu10\n_cell_volume 694.707544512\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1 0.332003 0.250000 0.292000 1\n Eu Eu2 1 0.657213 0.750000 0.210696 1\n Eu Eu3 1 0.332293 0.250000 0.416927 1\n Eu Eu4 1 0.670224 0.750000 0.332444 1\n Eu Eu5 1 0.331932 0.250000 0.542017 1\n Eu Eu6 1 0.668068 0.750000 0.457983 1\n Eu Eu7 1 0.329776 0.250000 0.667556 1\n Eu Eu8 1 0.667707 0.750000 0.583073 1\n Eu Eu9 1 0.342787 0.250000 0.789304 1\n Eu Eu10 1 0.667997 0.750000 0.708000 1\n", "surface_energy": 0.5878171400205526, "surface_energy_EV_PER_ANG2": 0.03668866183016388, "tasks": { "OUC": 2065, "slab": 2236 } }, { "area_fraction": 0.08488274557988836, "initial_structure": "# generated using pymatgen\ndata_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97172993\n_cell_length_b 13.35775765\n_cell_length_c 27.51495834\n_cell_angle_alpha 104.92065111\n_cell_angle_beta 89.99999904\n_cell_angle_gamma 81.45028120\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu16\n_cell_volume 1393.74919759\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1 0.437500 0.125000 0.276040 1\n Eu Eu2 1 0.187500 0.625000 0.338540 1\n Eu Eu3 1 0.937500 0.125000 0.401040 1\n Eu Eu4 1 0.687500 0.625000 0.463540 1\n Eu Eu5 1 0.812500 0.375000 0.348960 1\n Eu Eu6 1 0.562500 0.875000 0.411460 1\n Eu Eu7 1 0.312500 0.375000 0.473960 1\n Eu Eu8 1 0.062500 0.875000 0.286460 1\n Eu Eu9 1 0.437500 0.125000 0.526040 1\n Eu Eu10 1 0.187500 0.625000 0.588540 1\n Eu Eu11 1 0.937500 0.125000 0.651040 1\n Eu Eu12 1 0.687500 0.625000 0.713540 1\n Eu Eu13 1 0.812500 0.375000 0.598960 1\n Eu Eu14 1 0.562500 0.875000 0.661460 1\n Eu Eu15 1 0.312500 0.375000 0.723960 1\n Eu Eu16 1 0.062500 0.875000 0.536460 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97172993\n_cell_length_b 13.35775765\n_cell_length_c 27.51495834\n_cell_angle_alpha 104.92065111\n_cell_angle_beta 89.99999904\n_cell_angle_gamma 81.45028120\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu16\n_cell_volume 1393.74919759\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1 0.433791 0.132418 0.278306 1\n Eu Eu2 1 0.188750 0.622500 0.338280 1\n Eu Eu3 1 0.938527 0.122946 0.399184 1\n Eu Eu4 1 0.687718 0.624564 0.463309 1\n Eu Eu5 1 0.812659 0.374682 0.353492 1\n Eu Eu6 1 0.564260 0.871480 0.410524 1\n Eu Eu7 1 0.312554 0.374893 0.475002 1\n Eu Eu8 1 0.060424 0.879152 0.288903 1\n Eu Eu9 1 0.437446 0.125107 0.524998 1\n Eu Eu10 1 0.185740 0.628520 0.589476 1\n Eu Eu11 1 0.937341 0.125318 0.646508 1\n Eu Eu12 1 0.689576 0.620848 0.711097 1\n Eu Eu13 1 0.811473 0.377054 0.600816 1\n Eu Eu14 1 0.561250 0.877500 0.661720 1\n Eu Eu15 1 0.316209 0.367582 0.721694 1\n Eu Eu16 1 0.062282 0.875436 0.536691 1\n", "surface_energy": 0.4960485218701698, "surface_energy_EV_PER_ANG2": 0.030960914936252085, "tasks": { "OUC": 1841, "slab": 1357586 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.88335400\n_cell_length_b 7.50726487\n_cell_length_c 23.85107500\n_cell_angle_alpha 105.35242774\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.71311145\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu12\n_cell_volume 1045.62289599\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1 0.041630 0.250000 0.354167 1\n Eu Eu2 1 0.541630 0.250000 0.270833 1\n Eu Eu3 1 0.458370 0.750000 0.395833 1\n Eu Eu4 1 0.958370 0.750000 0.312500 1\n Eu Eu5 1 0.041630 0.250000 0.520833 1\n Eu Eu6 1 0.541630 0.250000 0.437500 1\n Eu Eu7 1 0.458370 0.750000 0.562500 1\n Eu Eu8 1 0.958370 0.750000 0.479167 1\n Eu Eu9 1 0.041630 0.250000 0.687500 1\n Eu Eu10 1 0.541630 0.250000 0.604167 1\n Eu Eu11 1 0.458370 0.750000 0.729167 1\n Eu Eu12 1 0.958370 0.750000 0.645833 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.88335400\n_cell_length_b 7.50726487\n_cell_length_c 23.85107500\n_cell_angle_alpha 105.35242774\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 62.71311145\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu12\n_cell_volume 1045.62289599\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1 0.073488 0.231560 0.351765 1\n Eu Eu2 1 0.555100 0.315341 0.270552 1\n Eu Eu3 1 0.446264 0.755233 0.402373 1\n Eu Eu4 1 0.909109 0.754523 0.309562 1\n Eu Eu5 1 0.045990 0.254477 0.523282 1\n Eu Eu6 1 0.554527 0.251888 0.434724 1\n Eu Eu7 1 0.445473 0.748112 0.565276 1\n Eu Eu8 1 0.954010 0.745523 0.476718 1\n Eu Eu9 1 0.090891 0.245477 0.690438 1\n Eu Eu10 1 0.553736 0.244767 0.597627 1\n Eu Eu11 1 0.444900 0.684659 0.729448 1\n Eu Eu12 1 0.926512 0.768440 0.648235 1\n", "surface_energy": 0.5393346755638113, "surface_energy_EV_PER_ANG2": 0.033662624271810056, "tasks": { "OUC": 2078, "slab": 2522 } }, { "area_fraction": 0.23659197457915163, "initial_structure": "# generated using pymatgen\ndata_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97089530\n_cell_length_b 10.18957544\n_cell_length_c 28.95805430\n_cell_angle_alpha 76.72033187\n_cell_angle_beta 89.99999799\n_cell_angle_gamma 67.06406416\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu12\n_cell_volume 1044.95624535\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1 0.361090 0.638911 0.361107 1\n Eu Eu2 1 0.861090 0.638911 0.611107 1\n Eu Eu3 1 0.527756 0.972244 0.277774 1\n Eu Eu4 1 0.027756 0.972244 0.527774 1\n Eu Eu5 1 0.194423 0.305578 0.444441 1\n Eu Eu6 1 0.694423 0.305578 0.694441 1\n Eu Eu7 1 0.305577 0.694422 0.722226 1\n Eu Eu8 1 0.805577 0.694422 0.472226 1\n Eu Eu9 1 0.972244 0.027756 0.388892 1\n Eu Eu10 1 0.472244 0.027756 0.638892 1\n Eu Eu11 1 0.138910 0.361089 0.305559 1\n Eu Eu12 1 0.638910 0.361089 0.555559 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97089530\n_cell_length_b 10.18957544\n_cell_length_c 28.95805430\n_cell_angle_alpha 76.72033187\n_cell_angle_beta 89.99999799\n_cell_angle_gamma 67.06406416\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu12\n_cell_volume 1044.95624535\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1 0.364928 0.635073 0.366477 1\n Eu Eu2 1 0.864495 0.635506 0.612758 1\n Eu Eu3 1 0.551302 0.948698 0.280718 1\n Eu Eu4 1 0.029525 0.970475 0.526298 1\n Eu Eu5 1 0.195600 0.304401 0.444250 1\n Eu Eu6 1 0.704889 0.295112 0.696612 1\n Eu Eu7 1 0.282031 0.717968 0.719282 1\n Eu Eu8 1 0.803808 0.696191 0.473702 1\n Eu Eu9 1 0.968839 0.031161 0.387241 1\n Eu Eu10 1 0.468406 0.031594 0.633522 1\n Eu Eu11 1 0.128444 0.371555 0.303388 1\n Eu Eu12 1 0.637733 0.362266 0.555750 1\n", "surface_energy": 0.4967357893106267, "surface_energy_EV_PER_ANG2": 0.031003810797895253, "tasks": { "OUC": 2083, "slab": 2125 } } ], "weighted_surface_energy": 0.48978937882753226, "weighted_surface_energy_EV_PER_ANG2": 0.030570249937218675 }, { "e_above_hull": 0, "material_id": "mp-142", "polymorph": 0, "pretty_formula": "Ga", "shape_factor": 5.308569502460986, "spacegroup": { "number": 64, "symbol": "Ccme" }, "surface_anisotropy": 0.05874006979472488, "surfaces": [ { "area_fraction": 0.12677952735835019, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57261500\n_cell_length_b 16.11474799\n_cell_length_c 27.42384400\n_cell_angle_alpha 106.47703021\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga48\n_cell_volume 1937.78229755\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.081889 0.421873 0.299479 1\n Ga Ga2 1 0.081889 0.921873 0.382812 1\n Ga Ga3 1 0.581889 0.328127 0.283855 1\n Ga Ga4 1 0.581889 0.828127 0.367188 1\n Ga Ga5 1 0.918111 0.078127 0.408855 1\n Ga Ga6 1 0.918111 0.578127 0.325521 1\n Ga Ga7 1 0.418111 0.171873 0.257812 1\n Ga Ga8 1 0.418111 0.671873 0.341145 1\n Ga Ga9 1 0.081889 0.171873 0.341145 1\n Ga Ga10 1 0.081889 0.671873 0.257812 1\n Ga Ga11 1 0.581889 0.078127 0.325521 1\n Ga Ga12 1 0.581889 0.578127 0.408855 1\n Ga Ga13 1 0.918111 0.328127 0.367188 1\n Ga Ga14 1 0.918111 0.828127 0.283855 1\n Ga Ga15 1 0.418111 0.421873 0.382812 1\n Ga Ga16 1 0.418111 0.921873 0.299479 1\n Ga Ga17 1 0.081889 0.421873 0.466145 1\n Ga Ga18 1 0.081889 0.921873 0.549479 1\n Ga Ga19 1 0.581889 0.328127 0.450521 1\n Ga Ga20 1 0.581889 0.828127 0.533855 1\n Ga Ga21 1 0.918111 0.078127 0.575521 1\n Ga Ga22 1 0.918111 0.578127 0.492188 1\n Ga Ga23 1 0.418111 0.171873 0.424479 1\n Ga Ga24 1 0.418111 0.671873 0.507812 1\n Ga Ga25 1 0.081889 0.171873 0.507812 1\n Ga Ga26 1 0.081889 0.671873 0.424479 1\n Ga Ga27 1 0.581889 0.078127 0.492188 1\n Ga Ga28 1 0.581889 0.578127 0.575521 1\n Ga Ga29 1 0.918111 0.328127 0.533855 1\n Ga Ga30 1 0.918111 0.828127 0.450521 1\n Ga Ga31 1 0.418111 0.421873 0.549479 1\n Ga Ga32 1 0.418111 0.921873 0.466145 1\n Ga Ga33 1 0.081889 0.421873 0.632812 1\n Ga Ga34 1 0.081889 0.921873 0.716145 1\n Ga Ga35 1 0.581889 0.328127 0.617188 1\n Ga Ga36 1 0.581889 0.828127 0.700521 1\n Ga Ga37 1 0.918111 0.078127 0.742188 1\n Ga Ga38 1 0.918111 0.578127 0.658855 1\n Ga Ga39 1 0.418111 0.171873 0.591145 1\n Ga Ga40 1 0.418111 0.671873 0.674479 1\n Ga Ga41 1 0.081889 0.171873 0.674479 1\n Ga Ga42 1 0.081889 0.671873 0.591145 1\n Ga Ga43 1 0.581889 0.078127 0.658855 1\n Ga Ga44 1 0.581889 0.578127 0.742188 1\n Ga Ga45 1 0.918111 0.328127 0.700521 1\n Ga Ga46 1 0.918111 0.828127 0.617188 1\n Ga Ga47 1 0.418111 0.421873 0.716145 1\n Ga Ga48 1 0.418111 0.921873 0.632812 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57261500\n_cell_length_b 16.11474799\n_cell_length_c 27.42384400\n_cell_angle_alpha 106.47703021\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga48\n_cell_volume 1937.78229755\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.096452 0.410787 0.293891 1\n Ga Ga2 1 0.083894 0.918426 0.381461 1\n Ga Ga3 1 0.596800 0.344810 0.275401 1\n Ga Ga4 1 0.584164 0.827461 0.365810 1\n Ga Ga5 1 0.896726 0.073911 0.410372 1\n Ga Ga6 1 0.954108 0.566537 0.328318 1\n Ga Ga7 1 0.528288 0.203514 0.296610 1\n Ga Ga8 1 0.461855 0.664504 0.342660 1\n Ga Ga9 1 0.038145 0.164504 0.342660 1\n Ga Ga10 1 0.971712 0.703514 0.296610 1\n Ga Ga11 1 0.545892 0.066537 0.328318 1\n Ga Ga12 1 0.603274 0.573911 0.410372 1\n Ga Ga13 1 0.915836 0.327461 0.365810 1\n Ga Ga14 1 0.903200 0.844810 0.275401 1\n Ga Ga15 1 0.416106 0.418426 0.381461 1\n Ga Ga16 1 0.403548 0.910787 0.293891 1\n Ga Ga17 1 0.084665 0.421168 0.466022 1\n Ga Ga18 1 0.082795 0.922373 0.549740 1\n Ga Ga19 1 0.582795 0.327627 0.450260 1\n Ga Ga20 1 0.584665 0.828832 0.533978 1\n Ga Ga21 1 0.894798 0.076749 0.574636 1\n Ga Ga22 1 0.939748 0.578402 0.492775 1\n Ga Ga23 1 0.394798 0.173251 0.425364 1\n Ga Ga24 1 0.439748 0.671598 0.507225 1\n Ga Ga25 1 0.060252 0.171598 0.507225 1\n Ga Ga26 1 0.105202 0.673251 0.425364 1\n Ga Ga27 1 0.560252 0.078402 0.492775 1\n Ga Ga28 1 0.605202 0.576749 0.574636 1\n Ga Ga29 1 0.915335 0.328832 0.533978 1\n Ga Ga30 1 0.917205 0.827627 0.450260 1\n Ga Ga31 1 0.417205 0.422373 0.549740 1\n Ga Ga32 1 0.415335 0.921168 0.466022 1\n Ga Ga33 1 0.084164 0.422539 0.634190 1\n Ga Ga34 1 0.096800 0.905190 0.724599 1\n Ga Ga35 1 0.583894 0.331574 0.618539 1\n Ga Ga36 1 0.596452 0.839213 0.706109 1\n Ga Ga37 1 0.028288 0.046486 0.703390 1\n Ga Ga38 1 0.961855 0.585496 0.657340 1\n Ga Ga39 1 0.396726 0.176089 0.589628 1\n Ga Ga40 1 0.454108 0.683463 0.671682 1\n Ga Ga41 1 0.045892 0.183463 0.671682 1\n Ga Ga42 1 0.103274 0.676089 0.589628 1\n Ga Ga43 1 0.538145 0.085496 0.657340 1\n Ga Ga44 1 0.471712 0.546486 0.703390 1\n Ga Ga45 1 0.903548 0.339213 0.706109 1\n Ga Ga46 1 0.916106 0.831574 0.618539 1\n Ga Ga47 1 0.403200 0.405190 0.724599 1\n Ga Ga48 1 0.415836 0.922539 0.634190 1\n", "surface_energy": 0.4938297667615856, "surface_energy_EV_PER_ANG2": 0.030822431128413565, "tasks": { "OUC": 2090, "slab": 2730 } }, { "area_fraction": 0.06953695779901928, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.73027600\n_cell_length_b 4.56085700\n_cell_length_c 27.45048300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga24\n_cell_volume 967.812988487\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.156127 0.917905 0.375000 1\n Ga Ga2 1 0.343873 0.417905 0.375000 1\n Ga Ga3 1 0.843873 0.082095 0.375000 1\n Ga Ga4 1 0.656127 0.582095 0.375000 1\n Ga Ga5 1 0.656127 0.917905 0.291667 1\n Ga Ga6 1 0.843873 0.417905 0.291667 1\n Ga Ga7 1 0.343873 0.082095 0.291667 1\n Ga Ga8 1 0.156127 0.582095 0.291667 1\n Ga Ga9 1 0.156127 0.917905 0.541667 1\n Ga Ga10 1 0.343873 0.417905 0.541667 1\n Ga Ga11 1 0.843873 0.082095 0.541667 1\n Ga Ga12 1 0.656127 0.582095 0.541667 1\n Ga Ga13 1 0.656127 0.917905 0.458333 1\n Ga Ga14 1 0.843873 0.417905 0.458333 1\n Ga Ga15 1 0.343873 0.082095 0.458333 1\n Ga Ga16 1 0.156127 0.582095 0.458333 1\n Ga Ga17 1 0.156127 0.917905 0.708333 1\n Ga Ga18 1 0.343873 0.417905 0.708333 1\n Ga Ga19 1 0.843873 0.082095 0.708333 1\n Ga Ga20 1 0.656127 0.582095 0.708333 1\n Ga Ga21 1 0.656127 0.917905 0.625000 1\n Ga Ga22 1 0.843873 0.417905 0.625000 1\n Ga Ga23 1 0.343873 0.082095 0.625000 1\n Ga Ga24 1 0.156127 0.582095 0.625000 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.73027600\n_cell_length_b 4.56085700\n_cell_length_c 27.45048300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga24\n_cell_volume 967.812988487\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.150594 0.892206 0.375979 1\n Ga Ga2 1 0.349406 0.392206 0.375979 1\n Ga Ga3 1 0.849406 0.107794 0.375979 1\n Ga Ga4 1 0.650594 0.607794 0.375979 1\n Ga Ga5 1 0.666030 0.961874 0.292508 1\n Ga Ga6 1 0.833970 0.461874 0.292508 1\n Ga Ga7 1 0.333970 0.038126 0.292508 1\n Ga Ga8 1 0.166030 0.538126 0.292508 1\n Ga Ga9 1 0.156297 0.925106 0.540952 1\n Ga Ga10 1 0.343703 0.425106 0.540952 1\n Ga Ga11 1 0.843703 0.074894 0.540952 1\n Ga Ga12 1 0.656297 0.574894 0.540952 1\n Ga Ga13 1 0.656297 0.925106 0.459048 1\n Ga Ga14 1 0.843703 0.425106 0.459048 1\n Ga Ga15 1 0.343703 0.074894 0.459048 1\n Ga Ga16 1 0.156297 0.574894 0.459048 1\n Ga Ga17 1 0.166030 0.961874 0.707492 1\n Ga Ga18 1 0.333970 0.461874 0.707492 1\n Ga Ga19 1 0.833970 0.038126 0.707492 1\n Ga Ga20 1 0.666030 0.538126 0.707492 1\n Ga Ga21 1 0.650594 0.892206 0.624021 1\n Ga Ga22 1 0.849406 0.392206 0.624021 1\n Ga Ga23 1 0.349406 0.107794 0.624021 1\n Ga Ga24 1 0.150594 0.607794 0.624021 1\n", "surface_energy": 0.4762416099609136, "surface_energy_EV_PER_ANG2": 0.02972466467496651, "tasks": { "OUC": 1886, "slab": 2256 } }, { "area_fraction": 0.06827496138732268, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49133423\n_cell_length_b 4.49133423\n_cell_length_c 27.36507900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 118.76256289\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga12\n_cell_volume 483.904278244\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.843873 0.156127 0.888682 1\n Ga Ga2 1 0.656127 0.343873 0.972016 1\n Ga Ga3 1 0.156127 0.843873 0.861318 1\n Ga Ga4 1 0.343873 0.656127 0.944651 1\n Ga Ga5 1 0.843873 0.156127 0.722016 1\n Ga Ga6 1 0.656127 0.343873 0.805349 1\n Ga Ga7 1 0.156127 0.843873 0.694651 1\n Ga Ga8 1 0.343873 0.656127 0.777984 1\n Ga Ga9 1 0.843873 0.156127 0.555349 1\n Ga Ga10 1 0.656127 0.343873 0.638682 1\n Ga Ga11 1 0.156127 0.843873 0.527984 1\n Ga Ga12 1 0.343873 0.656127 0.611318 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49133423\n_cell_length_b 4.49133423\n_cell_length_c 27.36507900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 118.76256289\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga12\n_cell_volume 483.904278244\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.874115 0.125885 0.887667 1\n Ga Ga2 1 0.628268 0.371732 0.958371 1\n Ga Ga3 1 0.187800 0.812200 0.862525 1\n Ga Ga4 1 0.298204 0.701796 0.956940 1\n Ga Ga5 1 0.851663 0.148337 0.723244 1\n Ga Ga6 1 0.659950 0.340050 0.806601 1\n Ga Ga7 1 0.159950 0.840050 0.693399 1\n Ga Ga8 1 0.351663 0.648337 0.776756 1\n Ga Ga9 1 0.798204 0.201796 0.543060 1\n Ga Ga10 1 0.687800 0.312200 0.637475 1\n Ga Ga11 1 0.128268 0.871732 0.541629 1\n Ga Ga12 1 0.374115 0.625885 0.612333 1\n", "surface_energy": 0.5656821588898233, "surface_energy_EV_PER_ANG2": 0.035307104910449034, "tasks": { "OUC": 1904, "slab": 2002 } }, { "area_fraction": 0.09551640582054878, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.72173300\n_cell_length_b 10.24003137\n_cell_length_c 25.86025801\n_cell_angle_alpha 108.77354308\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga48\n_cell_volume 1936.00394893\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.156183 0.972553 0.486279 1\n Ga Ga2 1 0.156183 0.305886 0.402946 1\n Ga Ga3 1 0.156183 0.639220 0.319612 1\n Ga Ga4 1 0.343817 0.805886 0.402946 1\n Ga Ga5 1 0.343817 0.139220 0.319612 1\n Ga Ga6 1 0.343817 0.472553 0.486279 1\n Ga Ga7 1 0.843817 0.694114 0.347054 1\n Ga Ga8 1 0.843817 0.027447 0.263721 1\n Ga Ga9 1 0.843817 0.360780 0.430388 1\n Ga Ga10 1 0.656183 0.860780 0.430388 1\n Ga Ga11 1 0.656183 0.194114 0.347054 1\n Ga Ga12 1 0.656183 0.527447 0.263721 1\n Ga Ga13 1 0.656183 0.805886 0.277946 1\n Ga Ga14 1 0.656183 0.139220 0.444612 1\n Ga Ga15 1 0.656183 0.472553 0.361279 1\n Ga Ga16 1 0.843817 0.639220 0.444612 1\n Ga Ga17 1 0.843817 0.972553 0.361279 1\n Ga Ga18 1 0.843817 0.305886 0.277946 1\n Ga Ga19 1 0.343817 0.527447 0.388721 1\n Ga Ga20 1 0.343817 0.860780 0.305388 1\n Ga Ga21 1 0.343817 0.194114 0.472054 1\n Ga Ga22 1 0.156183 0.694114 0.472054 1\n Ga Ga23 1 0.156183 0.027447 0.388721 1\n Ga Ga24 1 0.156183 0.360780 0.305388 1\n Ga Ga25 1 0.156183 0.972553 0.736279 1\n Ga Ga26 1 0.156183 0.305886 0.652946 1\n Ga Ga27 1 0.156183 0.639220 0.569612 1\n Ga Ga28 1 0.343817 0.805886 0.652946 1\n Ga Ga29 1 0.343817 0.139220 0.569612 1\n Ga Ga30 1 0.343817 0.472553 0.736279 1\n Ga Ga31 1 0.843817 0.694114 0.597054 1\n Ga Ga32 1 0.843817 0.027447 0.513721 1\n Ga Ga33 1 0.843817 0.360780 0.680388 1\n Ga Ga34 1 0.656183 0.860780 0.680388 1\n Ga Ga35 1 0.656183 0.194114 0.597054 1\n Ga Ga36 1 0.656183 0.527447 0.513721 1\n Ga Ga37 1 0.656183 0.805886 0.527946 1\n Ga Ga38 1 0.656183 0.139220 0.694612 1\n Ga Ga39 1 0.656183 0.472553 0.611279 1\n Ga Ga40 1 0.843817 0.639220 0.694612 1\n Ga Ga41 1 0.843817 0.972553 0.611279 1\n Ga Ga42 1 0.843817 0.305886 0.527946 1\n Ga Ga43 1 0.343817 0.527447 0.638721 1\n Ga Ga44 1 0.343817 0.860780 0.555388 1\n Ga Ga45 1 0.343817 0.194114 0.722054 1\n Ga Ga46 1 0.156183 0.694114 0.722054 1\n Ga Ga47 1 0.156183 0.027447 0.638721 1\n Ga Ga48 1 0.156183 0.360780 0.555388 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 2 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.72173300\n_cell_length_b 10.24003137\n_cell_length_c 25.86025801\n_cell_angle_alpha 108.77354308\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga48\n_cell_volume 1936.00394893\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.137127 0.954752 0.470257 1\n Ga Ga2 1 0.130145 0.285675 0.383839 1\n Ga Ga3 1 0.160672 0.601626 0.294038 1\n Ga Ga4 1 0.369854 0.785675 0.383841 1\n Ga Ga5 1 0.339328 0.101624 0.294033 1\n Ga Ga6 1 0.362861 0.454749 0.470257 1\n Ga Ga7 1 0.942905 0.750797 0.379182 1\n Ga Ga8 1 0.676566 0.047912 0.283629 1\n Ga Ga9 1 0.845886 0.362906 0.439267 1\n Ga Ga10 1 0.654111 0.862907 0.439267 1\n Ga Ga11 1 0.557091 0.250793 0.379183 1\n Ga Ga12 1 0.823437 0.547913 0.283629 1\n Ga Ga13 1 0.654382 0.790066 0.306572 1\n Ga Ga14 1 0.662856 0.143086 0.462528 1\n Ga Ga15 1 0.666775 0.509792 0.371354 1\n Ga Ga16 1 0.837142 0.643088 0.462524 1\n Ga Ga17 1 0.833223 0.009800 0.371358 1\n Ga Ga18 1 0.845622 0.290059 0.306572 1\n Ga Ga19 1 0.333361 0.499485 0.369046 1\n Ga Ga20 1 0.329823 0.817548 0.280510 1\n Ga Ga21 1 0.332067 0.169809 0.456265 1\n Ga Ga22 1 0.167929 0.669805 0.456266 1\n Ga Ga23 1 0.166640 0.999488 0.369042 1\n Ga Ga24 1 0.170178 0.317551 0.280511 1\n Ga Ga25 1 0.323434 0.952088 0.716371 1\n Ga Ga26 1 0.057095 0.249203 0.620818 1\n Ga Ga27 1 0.154114 0.637094 0.560733 1\n Ga Ga28 1 0.442909 0.749207 0.620817 1\n Ga Ga29 1 0.345889 0.137093 0.560733 1\n Ga Ga30 1 0.176563 0.452087 0.716371 1\n Ga Ga31 1 0.869855 0.714325 0.616161 1\n Ga Ga32 1 0.862873 0.045248 0.529743 1\n Ga Ga33 1 0.839328 0.398374 0.705962 1\n Ga Ga34 1 0.660672 0.898376 0.705967 1\n Ga Ga35 1 0.630146 0.214325 0.616159 1\n Ga Ga36 1 0.637139 0.545251 0.529743 1\n Ga Ga37 1 0.667933 0.830191 0.543735 1\n Ga Ga38 1 0.670177 0.182452 0.719490 1\n Ga Ga39 1 0.666639 0.500515 0.630954 1\n Ga Ga40 1 0.829822 0.682449 0.719489 1\n Ga Ga41 1 0.833360 0.000512 0.630958 1\n Ga Ga42 1 0.832071 0.330195 0.543734 1\n Ga Ga43 1 0.333225 0.490208 0.628646 1\n Ga Ga44 1 0.337144 0.856914 0.537472 1\n Ga Ga45 1 0.345618 0.209934 0.693428 1\n Ga Ga46 1 0.154378 0.709941 0.693428 1\n Ga Ga47 1 0.166777 0.990200 0.628642 1\n Ga Ga48 1 0.162858 0.356912 0.537476 1\n", "surface_energy": 0.5539295489499834, "surface_energy_EV_PER_ANG2": 0.0345735646606878, "tasks": { "OUC": 2488, "slab": 2733 } }, { "area_fraction": 0.00455954330777152, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.72845100\n_cell_length_b 6.46402613\n_cell_length_c 25.85610522\n_cell_angle_alpha 89.66777821\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga32\n_cell_volume 1291.66938676\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.156172 0.459052 0.333513 1\n Ga Ga2 1 0.156172 0.959052 0.458513 1\n Ga Ga3 1 0.343828 0.209052 0.271013 1\n Ga Ga4 1 0.343828 0.709052 0.396013 1\n Ga Ga5 1 0.843828 0.040948 0.478987 1\n Ga Ga6 1 0.843828 0.540948 0.353987 1\n Ga Ga7 1 0.656172 0.290948 0.291487 1\n Ga Ga8 1 0.656172 0.790948 0.416487 1\n Ga Ga9 1 0.656172 0.209052 0.396013 1\n Ga Ga10 1 0.656172 0.709052 0.271013 1\n Ga Ga11 1 0.843828 0.959052 0.333513 1\n Ga Ga12 1 0.843828 0.459052 0.458513 1\n Ga Ga13 1 0.343828 0.790948 0.291487 1\n Ga Ga14 1 0.343828 0.290948 0.416487 1\n Ga Ga15 1 0.156172 0.040948 0.353987 1\n Ga Ga16 1 0.156172 0.540948 0.478987 1\n Ga Ga17 1 0.156172 0.459052 0.583513 1\n Ga Ga18 1 0.156172 0.959052 0.708513 1\n Ga Ga19 1 0.343828 0.209052 0.521013 1\n Ga Ga20 1 0.343828 0.709052 0.646013 1\n Ga Ga21 1 0.843828 0.040948 0.728987 1\n Ga Ga22 1 0.843828 0.540948 0.603987 1\n Ga Ga23 1 0.656172 0.290948 0.541487 1\n Ga Ga24 1 0.656172 0.790948 0.666487 1\n Ga Ga25 1 0.656172 0.209052 0.646013 1\n Ga Ga26 1 0.656172 0.709052 0.521013 1\n Ga Ga27 1 0.843828 0.959052 0.583513 1\n Ga Ga28 1 0.843828 0.459052 0.708513 1\n Ga Ga29 1 0.343828 0.790948 0.541487 1\n Ga Ga30 1 0.343828 0.290948 0.666487 1\n Ga Ga31 1 0.156172 0.040948 0.603987 1\n Ga Ga32 1 0.156172 0.540948 0.728987 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 1 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.72845100\n_cell_length_b 6.46402613\n_cell_length_c 25.85610522\n_cell_angle_alpha 89.66777821\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga32\n_cell_volume 1291.66938676\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.164757 0.443406 0.326493 1\n Ga Ga2 1 0.161402 0.956099 0.459366 1\n Ga Ga3 1 0.394722 0.164600 0.296996 1\n Ga Ga4 1 0.348232 0.700463 0.392040 1\n Ga Ga5 1 0.846101 0.040991 0.476517 1\n Ga Ga6 1 0.860927 0.516447 0.357613 1\n Ga Ga7 1 0.714032 0.270514 0.281895 1\n Ga Ga8 1 0.657541 0.782191 0.416936 1\n Ga Ga9 1 0.651768 0.200463 0.392040 1\n Ga Ga10 1 0.605278 0.664600 0.296996 1\n Ga Ga11 1 0.835243 0.943406 0.326493 1\n Ga Ga12 1 0.838598 0.456099 0.459366 1\n Ga Ga13 1 0.285968 0.770514 0.281895 1\n Ga Ga14 1 0.342459 0.282191 0.416936 1\n Ga Ga15 1 0.139073 0.016447 0.357613 1\n Ga Ga16 1 0.153899 0.540991 0.476517 1\n Ga Ga17 1 0.157541 0.467809 0.583064 1\n Ga Ga18 1 0.214032 0.979486 0.718105 1\n Ga Ga19 1 0.346101 0.209009 0.523483 1\n Ga Ga20 1 0.360927 0.733553 0.642387 1\n Ga Ga21 1 0.894722 0.085400 0.703004 1\n Ga Ga22 1 0.848232 0.549537 0.607960 1\n Ga Ga23 1 0.661402 0.293901 0.540634 1\n Ga Ga24 1 0.664757 0.806594 0.673507 1\n Ga Ga25 1 0.639073 0.233553 0.642387 1\n Ga Ga26 1 0.653899 0.709009 0.523483 1\n Ga Ga27 1 0.842459 0.967809 0.583064 1\n Ga Ga28 1 0.785968 0.479486 0.718105 1\n Ga Ga29 1 0.338598 0.793901 0.540634 1\n Ga Ga30 1 0.335243 0.306594 0.673507 1\n Ga Ga31 1 0.151768 0.049537 0.607960 1\n Ga Ga32 1 0.105278 0.585400 0.703004 1\n", "surface_energy": 0.5865112799928925, "surface_energy_EV_PER_ANG2": 0.03660715645427322, "tasks": { "OUC": 2096, "slab": 2410 } }, { "area_fraction": 0.38753695644683855, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49198283\n_cell_length_b 6.40606748\n_cell_length_c 24.04990135\n_cell_angle_alpha 82.96839053\n_cell_angle_beta 85.61010310\n_cell_angle_gamma 70.24765226\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga14\n_cell_volume 645.982109542\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.060765 0.705662 0.642164 1\n Ga Ga2 1 0.734027 0.382810 0.520463 1\n Ga Ga3 1 0.275824 0.303786 0.712935 1\n Ga Ga4 1 0.656985 0.977218 0.561077 1\n Ga Ga5 1 0.421069 0.928467 0.670284 1\n Ga Ga6 1 0.140973 0.554690 0.542037 1\n Ga Ga7 1 0.828164 0.230095 0.632779 1\n Ga Ga8 1 0.667135 0.518814 0.719011 1\n Ga Ga9 1 0.453931 0.009033 0.392216 1\n Ga Ga10 1 0.046836 0.707405 0.429721 1\n Ga Ga11 1 0.207865 0.418686 0.343489 1\n Ga Ga12 1 0.814235 0.231838 0.420336 1\n Ga Ga13 1 0.599176 0.633714 0.349565 1\n Ga Ga14 1 0.218015 0.960282 0.501423 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49198283\n_cell_length_b 6.40606748\n_cell_length_c 24.04990135\n_cell_angle_alpha 82.96839053\n_cell_angle_beta 85.61010310\n_cell_angle_gamma 70.24765226\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga14\n_cell_volume 645.982109542\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.068588 0.702322 0.642129 1\n Ga Ga2 1 0.733240 0.382397 0.520693 1\n Ga Ga3 1 0.301198 0.297225 0.710850 1\n Ga Ga4 1 0.660490 0.972548 0.561026 1\n Ga Ga5 1 0.435246 0.918355 0.670692 1\n Ga Ga6 1 0.141760 0.555103 0.541807 1\n Ga Ga7 1 0.848281 0.222644 0.631833 1\n Ga Ga8 1 0.693038 0.507939 0.720301 1\n Ga Ga9 1 0.439754 0.019145 0.391808 1\n Ga Ga10 1 0.026719 0.714856 0.430667 1\n Ga Ga11 1 0.181962 0.429561 0.342199 1\n Ga Ga12 1 0.806412 0.235178 0.420371 1\n Ga Ga13 1 0.573802 0.640275 0.351650 1\n Ga Ga14 1 0.214510 0.964952 0.501474 1\n", "surface_energy": 0.5556418343718962, "surface_energy_EV_PER_ANG2": 0.03468043711561329, "tasks": { "OUC": 2082, "slab": 2719 } }, { "area_fraction": 0.0002573825301589537, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.40870996\n_cell_length_b 6.40870996\n_cell_length_c 30.61226467\n_cell_angle_alpha 89.85884827\n_cell_angle_beta 89.85884827\n_cell_angle_gamma 74.13134699\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga35\n_cell_volume 1209.37366635\n_cell_formula_units_Z 35\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.923441 0.611073 0.277872 1\n Ga Ga2 1 0.323441 0.011073 0.344538 1\n Ga Ga3 1 0.723441 0.411073 0.411205 1\n Ga Ga4 1 0.123441 0.811073 0.477872 1\n Ga Ga5 1 0.311073 0.623441 0.311205 1\n Ga Ga6 1 0.711072 0.023441 0.377872 1\n Ga Ga7 1 0.111072 0.423441 0.444538 1\n Ga Ga8 1 0.876559 0.188927 0.488795 1\n Ga Ga9 1 0.676559 0.988928 0.288795 1\n Ga Ga10 1 0.076559 0.388927 0.355462 1\n Ga Ga11 1 0.476559 0.788928 0.422128 1\n Ga Ga12 1 0.288927 0.976559 0.255462 1\n Ga Ga13 1 0.688928 0.376559 0.322128 1\n Ga Ga14 1 0.088927 0.776559 0.388795 1\n Ga Ga15 1 0.488927 0.176559 0.455462 1\n Ga Ga16 1 0.523441 0.211072 0.544538 1\n Ga Ga17 1 0.923441 0.611073 0.611205 1\n Ga Ga18 1 0.323441 0.011073 0.677872 1\n Ga Ga19 1 0.723441 0.411073 0.744538 1\n Ga Ga20 1 0.123441 0.811073 0.811205 1\n Ga Ga21 1 0.511073 0.823441 0.511205 1\n Ga Ga22 1 0.911073 0.223441 0.577872 1\n Ga Ga23 1 0.311073 0.623441 0.644538 1\n Ga Ga24 1 0.711072 0.023441 0.711205 1\n Ga Ga25 1 0.111073 0.423441 0.777872 1\n Ga Ga26 1 0.876559 0.188928 0.822128 1\n Ga Ga27 1 0.276559 0.588928 0.555462 1\n Ga Ga28 1 0.676559 0.988928 0.622128 1\n Ga Ga29 1 0.076559 0.388928 0.688795 1\n Ga Ga30 1 0.476559 0.788927 0.755462 1\n Ga Ga31 1 0.888927 0.576559 0.522128 1\n Ga Ga32 1 0.288928 0.976559 0.588795 1\n Ga Ga33 1 0.688928 0.376559 0.655462 1\n Ga Ga34 1 0.088927 0.776559 0.722128 1\n Ga Ga35 1 0.488927 0.176559 0.788795 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, 1 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.40870996\n_cell_length_b 6.40870996\n_cell_length_c 30.61226467\n_cell_angle_alpha 89.85884827\n_cell_angle_beta 89.85884827\n_cell_angle_gamma 74.13134699\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga35\n_cell_volume 1209.37366635\n_cell_formula_units_Z 35\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.903945 0.700204 0.294101 1\n Ga Ga2 1 0.340015 0.990169 0.353873 1\n Ga Ga3 1 0.737942 0.384396 0.405764 1\n Ga Ga4 1 0.131242 0.800920 0.479489 1\n Ga Ga5 1 0.327245 0.625331 0.311746 1\n Ga Ga6 1 0.735339 0.013784 0.366831 1\n Ga Ga7 1 0.117301 0.405109 0.445041 1\n Ga Ga8 1 0.877230 0.177384 0.488013 1\n Ga Ga9 1 0.563479 0.040017 0.278561 1\n Ga Ga10 1 0.095514 0.376797 0.354283 1\n Ga Ga11 1 0.504665 0.759668 0.424280 1\n Ga Ga12 1 0.098974 0.058613 0.273851 1\n Ga Ga13 1 0.722618 0.364212 0.310064 1\n Ga Ga14 1 0.092945 0.761529 0.392725 1\n Ga Ga15 1 0.500303 0.159879 0.451790 1\n Ga Ga16 1 0.522173 0.202673 0.543898 1\n Ga Ga17 1 0.935718 0.610645 0.610210 1\n Ga Ga18 1 0.317956 0.018576 0.680611 1\n Ga Ga19 1 0.720757 0.436542 0.740650 1\n Ga Ga20 1 0.206652 0.764999 0.820766 1\n Ga Ga21 1 0.518850 0.818152 0.511713 1\n Ga Ga22 1 0.914309 0.219654 0.576323 1\n Ga Ga23 1 0.316110 0.629955 0.647679 1\n Ga Ga24 1 0.721629 0.030843 0.707894 1\n Ga Ga25 1 0.090545 0.441409 0.782445 1\n Ga Ga26 1 0.899050 0.111321 0.798671 1\n Ga Ga27 1 0.287324 0.584379 0.556032 1\n Ga Ga28 1 0.679195 0.984666 0.621606 1\n Ga Ga29 1 0.083008 0.401655 0.689831 1\n Ga Ga30 1 0.478828 0.806685 0.757663 1\n Ga Ga31 1 0.895426 0.567807 0.521798 1\n Ga Ga32 1 0.288736 0.973034 0.590912 1\n Ga Ga33 1 0.695146 0.382539 0.652556 1\n Ga Ga34 1 0.088429 0.783092 0.728757 1\n Ga Ga35 1 0.480330 0.189926 0.785033 1\n", "surface_energy": 0.5826207486256093, "surface_energy_EV_PER_ANG2": 0.03636432857472396, "tasks": { "OUC": 1889, "slab": 2434 } }, { "area_fraction": 0.24753826534998988, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56729300\n_cell_length_b 11.96627280\n_cell_length_c 23.93254625\n_cell_angle_alpha 99.46836127\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga32\n_cell_volume 1290.17741875\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.177151 0.214396 0.537224 1\n Ga Ga2 1 0.283998 0.466164 0.400710 1\n Ga Ga3 1 0.277808 0.918041 0.652088 1\n Ga Ga4 1 0.190093 0.682628 0.320566 1\n Ga Ga5 1 0.677151 0.035604 0.462776 1\n Ga Ga6 1 0.777808 0.331959 0.347912 1\n Ga Ga7 1 0.783998 0.783836 0.599290 1\n Ga Ga8 1 0.690093 0.567372 0.679434 1\n Ga Ga9 1 0.722192 0.831959 0.347912 1\n Ga Ga10 1 0.809907 0.067372 0.679434 1\n Ga Ga11 1 0.822849 0.535604 0.462776 1\n Ga Ga12 1 0.716002 0.283836 0.599290 1\n Ga Ga13 1 0.216002 0.966164 0.400710 1\n Ga Ga14 1 0.309907 0.182628 0.320566 1\n Ga Ga15 1 0.322849 0.714396 0.537224 1\n Ga Ga16 1 0.222192 0.418041 0.652088 1\n Ga Ga17 1 0.815276 0.045526 0.315571 1\n Ga Ga18 1 0.788113 0.347157 0.721211 1\n Ga Ga19 1 0.983837 0.795358 0.453088 1\n Ga Ga20 1 0.984931 0.558643 0.576386 1\n Ga Ga21 1 0.288113 0.902843 0.278789 1\n Ga Ga22 1 0.315276 0.204474 0.684429 1\n Ga Ga23 1 0.484931 0.691357 0.423614 1\n Ga Ga24 1 0.483837 0.454642 0.546912 1\n Ga Ga25 1 0.015069 0.191357 0.423614 1\n Ga Ga26 1 0.211887 0.402843 0.278789 1\n Ga Ga27 1 0.016163 0.954642 0.546912 1\n Ga Ga28 1 0.184724 0.704474 0.684429 1\n Ga Ga29 1 0.516163 0.295358 0.453088 1\n Ga Ga30 1 0.684724 0.545526 0.315571 1\n Ga Ga31 1 0.515069 0.058643 0.576386 1\n Ga Ga32 1 0.711887 0.847157 0.721211 1\n", "is_reconstructed": false, "miller_index": [ 1, 2, 0 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56729300\n_cell_length_b 11.96627280\n_cell_length_c 23.93254625\n_cell_angle_alpha 99.46836127\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga32\n_cell_volume 1290.17741875\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.211653 0.234428 0.540376 1\n Ga Ga2 1 0.257120 0.478122 0.396863 1\n Ga Ga3 1 0.267200 0.932489 0.659369 1\n Ga Ga4 1 0.228863 0.679601 0.327902 1\n Ga Ga5 1 0.711653 0.015572 0.459624 1\n Ga Ga6 1 0.767200 0.317511 0.340631 1\n Ga Ga7 1 0.757120 0.771878 0.603137 1\n Ga Ga8 1 0.728863 0.570399 0.672098 1\n Ga Ga9 1 0.732800 0.817511 0.340631 1\n Ga Ga10 1 0.771137 0.070399 0.672098 1\n Ga Ga11 1 0.788347 0.515572 0.459624 1\n Ga Ga12 1 0.742880 0.271878 0.603137 1\n Ga Ga13 1 0.242880 0.978122 0.396863 1\n Ga Ga14 1 0.271137 0.179601 0.327902 1\n Ga Ga15 1 0.288347 0.734428 0.540376 1\n Ga Ga16 1 0.232800 0.432489 0.659369 1\n Ga Ga17 1 0.763859 0.038958 0.316750 1\n Ga Ga18 1 0.745004 0.353530 0.722079 1\n Ga Ga19 1 0.003344 0.804422 0.446847 1\n Ga Ga20 1 0.007632 0.555993 0.567593 1\n Ga Ga21 1 0.245004 0.896470 0.277921 1\n Ga Ga22 1 0.263859 0.211042 0.683250 1\n Ga Ga23 1 0.507632 0.694007 0.432407 1\n Ga Ga24 1 0.503344 0.445578 0.553153 1\n Ga Ga25 1 0.992368 0.194007 0.432407 1\n Ga Ga26 1 0.254996 0.396470 0.277921 1\n Ga Ga27 1 0.996656 0.945578 0.553153 1\n Ga Ga28 1 0.236141 0.711042 0.683250 1\n Ga Ga29 1 0.496656 0.304422 0.446847 1\n Ga Ga30 1 0.736141 0.538958 0.316750 1\n Ga Ga31 1 0.492368 0.055993 0.567593 1\n Ga Ga32 1 0.754996 0.853530 0.722079 1\n", "surface_energy": 0.5801993822142797, "surface_energy_EV_PER_ANG2": 0.03621319876345462, "tasks": { "OUC": 1888, "slab": 2436 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57507200\n_cell_length_b 4.56085300\n_cell_length_c 30.92101200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga16\n_cell_volume 645.204974706\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.000000 0.082095 0.210968 1\n Ga Ga2 1 0.000000 0.582095 0.164032 1\n Ga Ga3 1 0.000000 0.917905 0.039032 1\n Ga Ga4 1 0.000000 0.417905 0.085968 1\n Ga Ga5 1 0.500000 0.082095 0.085968 1\n Ga Ga6 1 0.500000 0.582095 0.039032 1\n Ga Ga7 1 0.500000 0.917905 0.164032 1\n Ga Ga8 1 0.500000 0.417905 0.210968 1\n Ga Ga9 1 0.000000 0.082095 0.460968 1\n Ga Ga10 1 0.000000 0.582095 0.414032 1\n Ga Ga11 1 0.000000 0.917905 0.289032 1\n Ga Ga12 1 0.000000 0.417905 0.335968 1\n Ga Ga13 1 0.500000 0.082095 0.335968 1\n Ga Ga14 1 0.500000 0.582095 0.289032 1\n Ga Ga15 1 0.500000 0.917905 0.414032 1\n Ga Ga16 1 0.500000 0.417905 0.460968 1\n", "is_reconstructed": false, "miller_index": [ 0, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57507200\n_cell_length_b 4.56085300\n_cell_length_c 30.92101200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga16\n_cell_volume 645.204974706\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.000000 0.083457 0.210238 1\n Ga Ga2 1 0.000000 0.582603 0.162233 1\n Ga Ga3 1 0.000000 0.910682 0.030881 1\n Ga Ga4 1 0.000000 0.411109 0.082284 1\n Ga Ga5 1 0.500000 0.088891 0.082284 1\n Ga Ga6 1 0.500000 0.589318 0.030881 1\n Ga Ga7 1 0.500000 0.917397 0.162233 1\n Ga Ga8 1 0.500000 0.416543 0.210238 1\n Ga Ga9 1 0.000000 0.089318 0.469119 1\n Ga Ga10 1 0.000000 0.588891 0.417716 1\n Ga Ga11 1 0.000000 0.916543 0.289762 1\n Ga Ga12 1 0.000000 0.417397 0.337767 1\n Ga Ga13 1 0.500000 0.082603 0.337767 1\n Ga Ga14 1 0.500000 0.583457 0.289762 1\n Ga Ga15 1 0.500000 0.911109 0.417716 1\n Ga Ga16 1 0.500000 0.410682 0.469119 1\n", "surface_energy": 0.8587264440142315, "surface_energy_EV_PER_ANG2": 0.05359749140345878, "tasks": { "OUC": 1890, "slab": 1998 } } ], "weighted_surface_energy": 0.5490326582902174, "weighted_surface_energy_EV_PER_ANG2": 0.034267924771675444 }, { "e_above_hull": 0, "material_id": "mp-28", "polymorph": 0, "pretty_formula": "Ce", "shape_factor": 5.022287304141507, "spacegroup": { "number": 225, "symbol": "Fm-3m" }, "surface_anisotropy": 0.05696280006938841, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69474000\n_cell_length_b 8.79530395\n_cell_length_c 26.45222316\n_cell_angle_alpha 81.86978553\n_cell_angle_beta 84.90887625\n_cell_angle_gamma 74.52077140\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce20\n_cell_volume 1040.56767786\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.400000 0.762500 0.437500 1\n Ce Ce2 1 0.200000 0.262500 0.337500 1\n Ce Ce3 1 0.000000 0.512500 0.487500 1\n Ce Ce4 1 0.800000 0.012500 0.387500 1\n Ce Ce5 1 0.600000 0.512500 0.287500 1\n Ce Ce6 1 0.000000 0.637500 0.362500 1\n Ce Ce7 1 0.800000 0.137500 0.262500 1\n Ce Ce8 1 0.600000 0.387500 0.412500 1\n Ce Ce9 1 0.400000 0.887500 0.312500 1\n Ce Ce10 1 0.200000 0.137500 0.462500 1\n Ce Ce11 1 0.400000 0.512500 0.687500 1\n Ce Ce12 1 0.200000 0.012500 0.587500 1\n Ce Ce13 1 0.000000 0.262500 0.737500 1\n Ce Ce14 1 0.800000 0.762500 0.637500 1\n Ce Ce15 1 0.600000 0.262500 0.537500 1\n Ce Ce16 1 0.000000 0.387500 0.612500 1\n Ce Ce17 1 0.800000 0.887500 0.512500 1\n Ce Ce18 1 0.600000 0.137500 0.662500 1\n Ce Ce19 1 0.400000 0.637500 0.562500 1\n Ce Ce20 1 0.200000 0.887500 0.712500 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69474000\n_cell_length_b 8.79530395\n_cell_length_c 26.45222316\n_cell_angle_alpha 81.86978553\n_cell_angle_beta 84.90887625\n_cell_angle_gamma 74.52077140\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce20\n_cell_volume 1040.56767786\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.402300 0.757419 0.437981 1\n Ce Ce2 1 0.202212 0.265188 0.330388 1\n Ce Ce3 1 0.000308 0.515155 0.484229 1\n Ce Ce4 1 0.802962 0.003043 0.391034 1\n Ce Ce5 1 0.603783 0.503392 0.289042 1\n Ce Ce6 1 0.005222 0.636149 0.353407 1\n Ce Ce7 1 0.781833 0.164035 0.272299 1\n Ce Ce8 1 0.602794 0.381178 0.413234 1\n Ce Ce9 1 0.402652 0.879861 0.314836 1\n Ce Ce10 1 0.200654 0.138941 0.459750 1\n Ce Ce11 1 0.397348 0.520139 0.685164 1\n Ce Ce12 1 0.197206 0.018822 0.586766 1\n Ce Ce13 1 0.018167 0.235965 0.727701 1\n Ce Ce14 1 0.794778 0.763851 0.646593 1\n Ce Ce15 1 0.599346 0.261059 0.540250 1\n Ce Ce16 1 0.997038 0.396957 0.608966 1\n Ce Ce17 1 0.799692 0.884845 0.515771 1\n Ce Ce18 1 0.597788 0.134812 0.669612 1\n Ce Ce19 1 0.397700 0.642581 0.562019 1\n Ce Ce20 1 0.196217 0.896608 0.710958 1\n", "surface_energy": 1.1950260367267753, "surface_energy_EV_PER_ANG2": 0.0745876619694633, "tasks": { "OUC": 2364, "slab": 2717 } }, { "area_fraction": 0.15395151944941066, "initial_structure": "# generated using pymatgen\ndata_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.33663043\n_cell_length_b 4.67206600\n_cell_length_c 26.69304340\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce8\n_cell_volume 416.116720855\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.000000 0.000000 0.906250 1\n Ce Ce2 1 0.000000 0.000000 0.781250 1\n Ce Ce3 1 0.500000 0.500000 0.968750 1\n Ce Ce4 1 0.500000 0.500000 0.843750 1\n Ce Ce5 1 0.000000 0.000000 0.656250 1\n Ce Ce6 1 0.000000 0.000000 0.531250 1\n Ce Ce7 1 0.500000 0.500000 0.718750 1\n Ce Ce8 1 0.500000 0.500000 0.593750 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.33663043\n_cell_length_b 4.67206600\n_cell_length_c 26.69304340\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce8\n_cell_volume 416.116720855\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.000000 0.000000 0.913070 1\n Ce Ce2 1 0.000000 0.000000 0.784668 1\n Ce Ce3 1 0.500000 0.500000 0.965498 1\n Ce Ce4 1 0.500000 0.500000 0.841542 1\n Ce Ce5 1 0.000000 0.000000 0.658458 1\n Ce Ce6 1 0.000000 0.000000 0.534502 1\n Ce Ce7 1 0.500000 0.500000 0.715332 1\n Ce Ce8 1 0.500000 0.500000 0.586930 1\n", "surface_energy": 1.129227864245206, "surface_energy_EV_PER_ANG2": 0.0704808628735154, "tasks": { "OUC": 1797, "slab": 1942 } }, { "area_fraction": 0.07783298461587987, "initial_structure": "# generated using pymatgen\ndata_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.70312100\n_cell_length_b 7.43688902\n_cell_length_c 26.81207947\n_cell_angle_alpha 93.17697111\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce18\n_cell_volume 936.353803199\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.000000 0.986112 0.347222 1\n Ce Ce2 1 0.000000 0.374999 0.291667 1\n Ce Ce3 1 0.000000 0.597222 0.402778 1\n Ce Ce4 1 0.500000 0.680556 0.319444 1\n Ce Ce5 1 0.500000 0.069445 0.263889 1\n Ce Ce6 1 0.500000 0.291666 0.375000 1\n Ce Ce7 1 0.000000 0.819445 0.513889 1\n Ce Ce8 1 0.000000 0.208333 0.458333 1\n Ce Ce9 1 0.000000 0.430556 0.569444 1\n Ce Ce10 1 0.500000 0.513889 0.486111 1\n Ce Ce11 1 0.500000 0.902778 0.430556 1\n Ce Ce12 1 0.500000 0.124999 0.541667 1\n Ce Ce13 1 0.000000 0.652778 0.680556 1\n Ce Ce14 1 0.000000 0.041666 0.625000 1\n Ce Ce15 1 0.000000 0.263889 0.736111 1\n Ce Ce16 1 0.500000 0.347222 0.652778 1\n Ce Ce17 1 0.500000 0.736112 0.597222 1\n Ce Ce18 1 0.500000 0.958333 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.70312100\n_cell_length_b 7.43688902\n_cell_length_c 26.81207947\n_cell_angle_alpha 93.17697111\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce18\n_cell_volume 936.353803199\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.000000 0.976005 0.341631 1\n Ce Ce2 1 0.000000 0.369239 0.293568 1\n Ce Ce3 1 0.000000 0.604723 0.399922 1\n Ce Ce4 1 0.500000 0.696533 0.317744 1\n Ce Ce5 1 0.500000 0.037440 0.272668 1\n Ce Ce6 1 0.500000 0.296949 0.377135 1\n Ce Ce7 1 0.000000 0.818038 0.513291 1\n Ce Ce8 1 0.000000 0.206063 0.455758 1\n Ce Ce9 1 0.000000 0.423371 0.569153 1\n Ce Ce10 1 0.500000 0.515296 0.486709 1\n Ce Ce11 1 0.500000 0.909963 0.430847 1\n Ce Ce12 1 0.500000 0.127269 0.544242 1\n Ce Ce13 1 0.000000 0.636801 0.682256 1\n Ce Ce14 1 0.000000 0.036383 0.622865 1\n Ce Ce15 1 0.000000 0.295894 0.727332 1\n Ce Ce16 1 0.500000 0.357329 0.658369 1\n Ce Ce17 1 0.500000 0.728611 0.600078 1\n Ce Ce18 1 0.500000 0.964093 0.706432 1\n", "surface_energy": 1.1843264864324523, "surface_energy_EV_PER_ANG2": 0.07391984853607222, "tasks": { "OUC": 2331, "slab": 2696 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.70383100\n_cell_length_b 5.76246793\n_cell_length_c 31.56394828\n_cell_angle_alpha 89.99999778\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.08828924\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce20\n_cell_volume 781.057744123\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.600000 0.200000 0.416667 1\n Ce Ce2 1 0.200000 0.400000 0.350000 1\n Ce Ce3 1 0.800000 0.600000 0.283333 1\n Ce Ce4 1 0.400000 0.800000 0.216667 1\n Ce Ce5 1 0.000000 0.000000 0.483333 1\n Ce Ce6 1 0.900000 0.800000 0.383333 1\n Ce Ce7 1 0.500000 0.000000 0.316667 1\n Ce Ce8 1 0.100000 0.200000 0.250000 1\n Ce Ce9 1 0.700000 0.400000 0.183333 1\n Ce Ce10 1 0.300000 0.600000 0.450000 1\n Ce Ce11 1 0.600000 0.200000 0.750000 1\n Ce Ce12 1 0.200000 0.400000 0.683333 1\n Ce Ce13 1 0.800000 0.600000 0.616667 1\n Ce Ce14 1 0.400000 0.800000 0.550000 1\n Ce Ce15 1 0.000000 0.000000 0.816667 1\n Ce Ce16 1 0.900000 0.800000 0.716667 1\n Ce Ce17 1 0.500000 0.000000 0.650000 1\n Ce Ce18 1 0.100000 0.200000 0.583333 1\n Ce Ce19 1 0.700000 0.400000 0.516667 1\n Ce Ce20 1 0.300000 0.600000 0.783333 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.70383100\n_cell_length_b 5.76246793\n_cell_length_c 31.56394828\n_cell_angle_alpha 89.99999778\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.08828924\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce20\n_cell_volume 781.057744123\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.602931 0.205862 0.416128 1\n Ce Ce2 1 0.202734 0.405468 0.346727 1\n Ce Ce3 1 0.809106 0.618213 0.281686 1\n Ce Ce4 1 0.409939 0.819879 0.215819 1\n Ce Ce5 1 0.000776 0.001551 0.483135 1\n Ce Ce6 1 0.902926 0.805853 0.382394 1\n Ce Ce7 1 0.507052 0.014104 0.315588 1\n Ce Ce8 1 0.099616 0.199233 0.243485 1\n Ce Ce9 1 0.673697 0.347394 0.188946 1\n Ce Ce10 1 0.300770 0.601540 0.449138 1\n Ce Ce11 1 0.600383 0.200767 0.756515 1\n Ce Ce12 1 0.192948 0.385896 0.684412 1\n Ce Ce13 1 0.797074 0.594147 0.617606 1\n Ce Ce14 1 0.399230 0.798460 0.550862 1\n Ce Ce15 1 0.026303 0.052607 0.811054 1\n Ce Ce16 1 0.890894 0.781787 0.718314 1\n Ce Ce17 1 0.497266 0.994532 0.653273 1\n Ce Ce18 1 0.097069 0.194138 0.583872 1\n Ce Ce19 1 0.699224 0.398449 0.516865 1\n Ce Ce20 1 0.290061 0.580121 0.784181 1\n", "surface_energy": 1.210997824035419, "surface_energy_EV_PER_ANG2": 0.07558454256972896, "tasks": { "OUC": 1800, "slab": 2377 } }, { "area_fraction": 0.1492652727474786, "initial_structure": "# generated using pymatgen\ndata_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32623313\n_cell_length_b 3.32623313\n_cell_length_c 28.22402600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce6\n_cell_volume 312.265735715\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.000000 0.000000 0.875000 1\n Ce Ce2 1 0.500000 0.500000 0.958333 1\n Ce Ce3 1 0.000000 0.000000 0.708333 1\n Ce Ce4 1 0.500000 0.500000 0.791667 1\n Ce Ce5 1 0.000000 0.000000 0.541667 1\n Ce Ce6 1 0.500000 0.500000 0.625000 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32623313\n_cell_length_b 3.32623313\n_cell_length_c 28.22402600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce6\n_cell_volume 312.265735715\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 -0.000000 -0.000000 0.875735 1\n Ce Ce2 1 0.500000 0.500000 0.959261 1\n Ce Ce3 1 -0.000000 -0.000000 0.707902 1\n Ce Ce4 1 0.500000 0.500000 0.792098 1\n Ce Ce5 1 -0.000000 0.000000 0.540739 1\n Ce Ce6 1 0.500000 0.500000 0.624265 1\n", "surface_energy": 1.1325103593547285, "surface_energy_EV_PER_ANG2": 0.07068574011310767, "tasks": { "OUC": 1771, "slab": 1787 } }, { "area_fraction": 0.11214179105439832, "initial_structure": "# generated using pymatgen\ndata_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32485285\n_cell_length_b 8.15217888\n_cell_length_c 30.87607581\n_cell_angle_alpha 95.05477925\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce16\n_cell_volume 833.634977288\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.000000 0.515625 0.484375 1\n Ce Ce2 1 0.000000 0.453125 0.296875 1\n Ce Ce3 1 0.000000 0.140625 0.359375 1\n Ce Ce4 1 0.000000 0.828125 0.421875 1\n Ce Ce5 1 0.500000 0.796875 0.328125 1\n Ce Ce6 1 0.500000 0.484375 0.390625 1\n Ce Ce7 1 0.500000 0.171875 0.453125 1\n Ce Ce8 1 0.500000 0.109375 0.265625 1\n Ce Ce9 1 0.000000 0.265625 0.734375 1\n Ce Ce10 1 0.000000 0.203125 0.546875 1\n Ce Ce11 1 0.000000 0.890625 0.609375 1\n Ce Ce12 1 0.000000 0.578125 0.671875 1\n Ce Ce13 1 0.500000 0.546875 0.578125 1\n Ce Ce14 1 0.500000 0.234375 0.640625 1\n Ce Ce15 1 0.500000 0.921875 0.703125 1\n Ce Ce16 1 0.500000 0.859375 0.515625 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32485285\n_cell_length_b 8.15217888\n_cell_length_c 30.87607581\n_cell_angle_alpha 95.05477925\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce16\n_cell_volume 833.634977288\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.000000 0.514053 0.485992 1\n Ce Ce2 1 0.000000 0.455378 0.296052 1\n Ce Ce3 1 0.000000 0.133382 0.360793 1\n Ce Ce4 1 0.000000 0.824833 0.418683 1\n Ce Ce5 1 0.500000 0.793619 0.321357 1\n Ce Ce6 1 0.500000 0.478344 0.391209 1\n Ce Ce7 1 0.500000 0.172682 0.453366 1\n Ce Ce8 1 0.500000 0.070863 0.270903 1\n Ce Ce9 1 0.000000 0.304137 0.729097 1\n Ce Ce10 1 0.000000 0.202318 0.546634 1\n Ce Ce11 1 0.000000 0.896656 0.608791 1\n Ce Ce12 1 0.000000 0.581381 0.678643 1\n Ce Ce13 1 0.500000 0.550167 0.581317 1\n Ce Ce14 1 0.500000 0.241618 0.639207 1\n Ce Ce15 1 0.500000 0.919622 0.703948 1\n Ce Ce16 1 0.500000 0.860947 0.514008 1\n", "surface_energy": 1.1390961195369498, "surface_energy_EV_PER_ANG2": 0.0710967909514885, "tasks": { "OUC": 2063, "slab": 2238 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32896044\n_cell_length_b 13.69975617\n_cell_length_c 21.26713243\n_cell_angle_alpha 105.24574953\n_cell_angle_beta 89.99999238\n_cell_angle_gamma 89.99998818\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce18\n_cell_volume 935.773577214\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.000000 0.597222 0.402778 1\n Ce Ce2 1 0.000000 0.986111 0.347222 1\n Ce Ce3 1 0.000000 0.375000 0.291667 1\n Ce Ce4 1 0.500000 0.791667 0.375000 1\n Ce Ce5 1 0.500000 0.180555 0.319444 1\n Ce Ce6 1 0.500000 0.569445 0.263889 1\n Ce Ce7 1 0.000000 0.430556 0.569445 1\n Ce Ce8 1 0.000000 0.819444 0.513888 1\n Ce Ce9 1 0.000000 0.208334 0.458334 1\n Ce Ce10 1 0.500000 0.625000 0.541667 1\n Ce Ce11 1 0.500000 0.013889 0.486111 1\n Ce Ce12 1 0.500000 0.402778 0.430555 1\n Ce Ce13 1 0.000000 0.263889 0.736111 1\n Ce Ce14 1 0.000000 0.652777 0.680555 1\n Ce Ce15 1 0.000000 0.041667 0.625000 1\n Ce Ce16 1 0.500000 0.458333 0.708334 1\n Ce Ce17 1 0.500000 0.847222 0.652778 1\n Ce Ce18 1 0.500000 0.236111 0.597222 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32896044\n_cell_length_b 13.69975617\n_cell_length_c 21.26713243\n_cell_angle_alpha 105.24574953\n_cell_angle_beta 89.99999238\n_cell_angle_gamma 89.99998818\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce18\n_cell_volume 935.773577214\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.000002 0.605704 0.411075 1\n Ce Ce2 1 1.000000 0.976774 0.347409 1\n Ce Ce3 1 0.000005 0.383051 0.292319 1\n Ce Ce4 1 0.500006 0.786277 0.364611 1\n Ce Ce5 1 0.499999 0.187340 0.315479 1\n Ce Ce6 1 0.499997 0.590529 0.276466 1\n Ce Ce7 1 0.999998 0.424725 0.566914 1\n Ce Ce8 1 0.999995 0.818191 0.508993 1\n Ce Ce9 1 0.000002 0.207287 0.452432 1\n Ce Ce10 1 0.500001 0.626463 0.548441 1\n Ce Ce11 1 0.500004 0.015076 0.490302 1\n Ce Ce12 1 0.500000 0.408498 0.432593 1\n Ce Ce13 1 0.999995 0.241574 0.724038 1\n Ce Ce14 1 0.999993 0.645746 0.684963 1\n Ce Ce15 1 0.999999 0.046646 0.634778 1\n Ce Ce16 1 0.500002 0.450899 0.707415 1\n Ce Ce17 1 0.500001 0.857024 0.652244 1\n Ce Ce18 1 0.500000 0.228196 0.589527 1\n", "surface_energy": 1.1047673185022342, "surface_energy_EV_PER_ANG2": 0.06895415562079091, "tasks": { "OUC": 2418, "slab": 2600 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.76118114\n_cell_length_b 7.43953018\n_cell_length_c 22.80311547\n_cell_angle_alpha 93.74969682\n_cell_angle_beta 94.82420072\n_cell_angle_gamma 104.97286344\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce18\n_cell_volume 936.963494011\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.208333 0.805556 0.402778 1\n Ce Ce2 1 0.875000 0.916667 0.291667 1\n Ce Ce3 1 0.041667 0.361111 0.347222 1\n Ce Ce4 1 0.458333 0.138889 0.319444 1\n Ce Ce5 1 0.625000 0.583333 0.375000 1\n Ce Ce6 1 0.291667 0.694445 0.263889 1\n Ce Ce7 1 0.708333 0.138889 0.569444 1\n Ce Ce8 1 0.375000 0.250000 0.458333 1\n Ce Ce9 1 0.541667 0.694445 0.513889 1\n Ce Ce10 1 0.958333 0.472222 0.486111 1\n Ce Ce11 1 0.125000 0.916667 0.541667 1\n Ce Ce12 1 0.791667 0.027778 0.430556 1\n Ce Ce13 1 0.208333 0.472222 0.736111 1\n Ce Ce14 1 0.875000 0.583333 0.625000 1\n Ce Ce15 1 0.041667 0.027778 0.680556 1\n Ce Ce16 1 0.458333 0.805556 0.652778 1\n Ce Ce17 1 0.625000 0.250000 0.708333 1\n Ce Ce18 1 0.291667 0.361111 0.597222 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.76118114\n_cell_length_b 7.43953018\n_cell_length_c 22.80311547\n_cell_angle_alpha 93.74969682\n_cell_angle_beta 94.82420072\n_cell_angle_gamma 104.97286344\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce18\n_cell_volume 936.963494011\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.209803 0.803337 0.405513 1\n Ce Ce2 1 0.884328 0.916359 0.294376 1\n Ce Ce3 1 0.050113 0.373357 0.344540 1\n Ce Ce4 1 0.459768 0.140458 0.314950 1\n Ce Ce5 1 0.632611 0.571395 0.369719 1\n Ce Ce6 1 0.256302 0.643234 0.273049 1\n Ce Ce7 1 0.707791 0.139283 0.569337 1\n Ce Ce8 1 0.373697 0.248632 0.457154 1\n Ce Ce9 1 0.542980 0.695709 0.512609 1\n Ce Ce10 1 0.957020 0.470958 0.487391 1\n Ce Ce11 1 0.126303 0.918035 0.542846 1\n Ce Ce12 1 0.792209 0.027384 0.430663 1\n Ce Ce13 1 0.243698 0.523433 0.726951 1\n Ce Ce14 1 0.867389 0.595271 0.630281 1\n Ce Ce15 1 0.040232 0.026209 0.685050 1\n Ce Ce16 1 0.449887 0.793310 0.655460 1\n Ce Ce17 1 0.615672 0.250308 0.705624 1\n Ce Ce18 1 0.290197 0.363330 0.594487 1\n", "surface_energy": 1.1780755465842963, "surface_energy_EV_PER_ANG2": 0.07352969554019043, "tasks": { "OUC": 2440, "slab": 2810 } }, { "area_fraction": 0.05915073674529074, "initial_structure": "# generated using pymatgen\ndata_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.33312604\n_cell_length_b 9.96307521\n_cell_length_c 31.35404757\n_cell_angle_alpha 92.05659260\n_cell_angle_beta 89.99601917\n_cell_angle_gamma 89.98277409\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce20\n_cell_volume 1040.54029957\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.000003 0.312500 0.712500 1\n Ce Ce2 1 0.999999 0.862500 0.662500 1\n Ce Ce3 1 0.000000 0.512500 0.512500 1\n Ce Ce4 1 0.000001 0.412500 0.612500 1\n Ce Ce5 1 0.999997 0.962500 0.562500 1\n Ce Ce6 1 0.500000 0.137500 0.637500 1\n Ce Ce7 1 0.500003 0.687500 0.587500 1\n Ce Ce8 1 0.499997 0.587500 0.687500 1\n Ce Ce9 1 0.499999 0.237500 0.537500 1\n Ce Ce10 1 0.500001 0.037500 0.737500 1\n Ce Ce11 1 0.000003 0.062500 0.462500 1\n Ce Ce12 1 0.999999 0.612500 0.412500 1\n Ce Ce13 1 0.000000 0.262500 0.262500 1\n Ce Ce14 1 0.000001 0.162500 0.362500 1\n Ce Ce15 1 0.999997 0.712500 0.312500 1\n Ce Ce16 1 0.500000 0.887500 0.387500 1\n Ce Ce17 1 0.500003 0.437500 0.337500 1\n Ce Ce18 1 0.499997 0.337500 0.437500 1\n Ce Ce19 1 0.499999 0.987500 0.287500 1\n Ce Ce20 1 0.500001 0.787500 0.487500 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.33312604\n_cell_length_b 9.96307521\n_cell_length_c 31.35404757\n_cell_angle_alpha 92.05659260\n_cell_angle_beta 89.99601917\n_cell_angle_gamma 89.98277409\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce20\n_cell_volume 1040.54029957\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.999736 0.299491 0.714149 1\n Ce Ce2 1 0.999793 0.855257 0.664975 1\n Ce Ce3 1 0.999993 0.511562 0.513422 1\n Ce Ce4 1 0.999925 0.412931 0.615821 1\n Ce Ce5 1 0.999965 0.959470 0.563897 1\n Ce Ce6 1 0.499870 0.133828 0.635010 1\n Ce Ce7 1 0.499960 0.686231 0.586419 1\n Ce Ce8 1 0.499760 0.601767 0.691091 1\n Ce Ce9 1 0.499989 0.239672 0.537270 1\n Ce Ce10 1 0.499861 0.013034 0.731681 1\n Ce Ce11 1 0.000041 0.060023 0.462819 1\n Ce Ce12 1 0.000034 0.613461 0.413607 1\n Ce Ce13 1 0.000097 0.287410 0.268222 1\n Ce Ce14 1 0.000145 0.166366 0.365016 1\n Ce Ce15 1 0.000233 0.698376 0.308854 1\n Ce Ce16 1 0.500077 0.887013 0.384204 1\n Ce Ce17 1 0.500190 0.444812 0.334954 1\n Ce Ce18 1 0.500055 0.340248 0.436151 1\n Ce Ce19 1 0.500242 0.001187 0.285798 1\n Ce Ce20 1 0.500034 0.787862 0.486639 1\n", "surface_energy": 1.1107310781338577, "surface_energy_EV_PER_ANG2": 0.0693263842365699, "tasks": { "OUC": 2080, "slab": 2426 } }, { "area_fraction": 0.002411570111207646, "initial_structure": "# generated using pymatgen\ndata_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.33472972\n_cell_length_b 7.39841222\n_cell_length_c 26.02844412\n_cell_angle_alpha 86.94740301\n_cell_angle_beta 86.32715703\n_cell_angle_gamma 76.97548519\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce12\n_cell_volume 623.862782447\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.666666 0.395833 0.270833 1\n Ce Ce2 1 0.333334 0.020834 0.312500 1\n Ce Ce3 1 0.000000 0.520833 0.479167 1\n Ce Ce4 1 0.000000 0.645833 0.354167 1\n Ce Ce5 1 0.666666 0.270833 0.395833 1\n Ce Ce6 1 0.333334 0.895834 0.437500 1\n Ce Ce7 1 0.666666 0.145833 0.520833 1\n Ce Ce8 1 0.333334 0.770834 0.562500 1\n Ce Ce9 1 0.000000 0.270833 0.729167 1\n Ce Ce10 1 0.000000 0.395833 0.604167 1\n Ce Ce11 1 0.666666 0.020833 0.645833 1\n Ce Ce12 1 0.333334 0.645834 0.687500 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.33472972\n_cell_length_b 7.39841222\n_cell_length_c 26.02844412\n_cell_angle_alpha 86.94740301\n_cell_angle_beta 86.32715703\n_cell_angle_gamma 76.97548519\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce12\n_cell_volume 623.862782447\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.653542 0.416714 0.276201 1\n Ce Ce2 1 0.341598 0.007809 0.308996 1\n Ce Ce3 1 0.001643 0.520185 0.476529 1\n Ce Ce4 1 0.998264 0.652588 0.350883 1\n Ce Ce5 1 0.667629 0.268008 0.396733 1\n Ce Ce6 1 0.332235 0.897349 0.438184 1\n Ce Ce7 1 0.665023 0.146481 0.523471 1\n Ce Ce8 1 0.334433 0.769319 0.561816 1\n Ce Ce9 1 0.013124 0.249952 0.723799 1\n Ce Ce10 1 0.999037 0.398658 0.603267 1\n Ce Ce11 1 0.668402 0.014078 0.649117 1\n Ce Ce12 1 0.325070 0.658859 0.691004 1\n", "surface_energy": 1.1306560693226957, "surface_energy_EV_PER_ANG2": 0.07057000442714602, "tasks": { "OUC": 2370, "slab": 2586 } }, { "area_fraction": 0.016520723397587395, "initial_structure": "# generated using pymatgen\ndata_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.33309489\n_cell_length_b 5.76669883\n_cell_length_c 25.45753000\n_cell_angle_alpha 91.88038880\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.79780835\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce9\n_cell_volume 468.163847747\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.611111 0.222222 0.388889 1\n Ce Ce2 1 0.055556 0.111111 0.277778 1\n Ce Ce3 1 0.333333 0.666667 0.333333 1\n Ce Ce4 1 0.444444 0.888889 0.555556 1\n Ce Ce5 1 0.888889 0.777778 0.444444 1\n Ce Ce6 1 0.166667 0.333333 0.500000 1\n Ce Ce7 1 0.277778 0.555556 0.722222 1\n Ce Ce8 1 0.722222 0.444445 0.611111 1\n Ce Ce9 1 0.000000 0.000000 0.666667 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.33309489\n_cell_length_b 5.76669883\n_cell_length_c 25.45753000\n_cell_angle_alpha 91.88038880\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.79780835\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce9\n_cell_volume 468.163847747\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.619228 0.238455 0.389896 1\n Ce Ce2 1 0.046337 0.092674 0.286005 1\n Ce Ce3 1 0.338460 0.676921 0.327150 1\n Ce Ce4 1 0.441675 0.883351 0.557968 1\n Ce Ce5 1 0.891658 0.783316 0.442032 1\n Ce Ce6 1 0.166667 0.333333 0.500000 1\n Ce Ce7 1 0.286997 0.573993 0.713995 1\n Ce Ce8 1 0.714105 0.428212 0.610104 1\n Ce Ce9 1 0.994873 0.989746 0.672850 1\n", "surface_energy": 1.1778089570900332, "surface_energy_EV_PER_ANG2": 0.07351305633194592, "tasks": { "OUC": 2449, "slab": 2587 } }, { "area_fraction": 0.42872540187874686, "initial_structure": "# generated using pymatgen\ndata_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32901347\n_cell_length_b 3.32901347\n_cell_length_c 32.48693211\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce6\n_cell_volume 311.795926999\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.333334 0.666668 0.041667 1\n Ce Ce2 1 0.000000 0.000000 0.208333 1\n Ce Ce3 1 0.666666 0.333332 0.125000 1\n Ce Ce4 1 0.333334 0.666668 0.291667 1\n Ce Ce5 1 0.000000 0.000000 0.458333 1\n Ce Ce6 1 0.666666 0.333332 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32901347\n_cell_length_b 3.32901347\n_cell_length_c 32.48693211\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce6\n_cell_volume 311.795926999\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.333334 0.666668 0.041343 1\n Ce Ce2 1 0.000000 0.000000 0.208108 1\n Ce Ce3 1 0.666666 0.333332 0.125216 1\n Ce Ce4 1 0.333334 0.666668 0.291892 1\n Ce Ce5 1 0.000000 0.000000 0.458657 1\n Ce Ce6 1 0.666666 0.333332 0.374784 1\n", "surface_energy": 1.0180915449980006, "surface_energy_EV_PER_ANG2": 0.06354427910229823, "tasks": { "OUC": 1769, "slab": 2025 } } ], "weighted_surface_energy": 1.0871779381645057, "weighted_surface_energy_EV_PER_ANG2": 0.06785631280016391 }, { "e_above_hull": 0.043411239999999296, "material_id": "mp-8635", "polymorph": 1, "pretty_formula": "Zr", "shape_factor": 4.949850227418324, "spacegroup": { "number": 225, "symbol": "Fm-3m" }, "surface_anisotropy": 0.04257133930788265, "surfaces": [ { "area_fraction": 0.026223868967901628, "initial_structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53465200\n_cell_length_b 8.48483459\n_cell_length_c 25.45534162\n_cell_angle_alpha 81.78787602\n_cell_angle_beta 84.88985055\n_cell_angle_gamma 74.50103304\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr20\n_cell_volume 932.788852244\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.400000 0.762500 0.437500 1\n Zr Zr2 1 0.200000 0.262500 0.337500 1\n Zr Zr3 1 0.000000 0.512500 0.487500 1\n Zr Zr4 1 0.800000 0.012500 0.387500 1\n Zr Zr5 1 0.600000 0.512500 0.287500 1\n Zr Zr6 1 0.000000 0.637500 0.362500 1\n Zr Zr7 1 0.800000 0.137500 0.262500 1\n Zr Zr8 1 0.600000 0.387500 0.412500 1\n Zr Zr9 1 0.400000 0.887500 0.312500 1\n Zr Zr10 1 0.200000 0.137500 0.462500 1\n Zr Zr11 1 0.400000 0.512500 0.687500 1\n Zr Zr12 1 0.200000 0.012500 0.587500 1\n Zr Zr13 1 0.000000 0.262500 0.737500 1\n Zr Zr14 1 0.800000 0.762500 0.637500 1\n Zr Zr15 1 0.600000 0.262500 0.537500 1\n Zr Zr16 1 0.000000 0.387500 0.612500 1\n Zr Zr17 1 0.800000 0.887500 0.512500 1\n Zr Zr18 1 0.600000 0.137500 0.662500 1\n Zr Zr19 1 0.400000 0.637500 0.562500 1\n Zr Zr20 1 0.200000 0.887500 0.712500 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53465200\n_cell_length_b 8.48483459\n_cell_length_c 25.45534162\n_cell_angle_alpha 81.78787602\n_cell_angle_beta 84.88985055\n_cell_angle_gamma 74.50103304\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr20\n_cell_volume 932.788852244\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.399745 0.761953 0.438558 1\n Zr Zr2 1 0.199611 0.263842 0.336936 1\n Zr Zr3 1 0.001928 0.513432 0.482712 1\n Zr Zr4 1 0.802283 0.004297 0.391137 1\n Zr Zr5 1 0.606796 0.496468 0.289939 1\n Zr Zr6 1 0.001983 0.639064 0.356971 1\n Zr Zr7 1 0.797961 0.131157 0.272921 1\n Zr Zr8 1 0.601284 0.387146 0.410287 1\n Zr Zr9 1 0.393171 0.894342 0.319317 1\n Zr Zr10 1 0.200064 0.136602 0.463270 1\n Zr Zr11 1 0.406829 0.505658 0.680683 1\n Zr Zr12 1 0.198716 0.012854 0.589713 1\n Zr Zr13 1 0.002039 0.268843 0.727079 1\n Zr Zr14 1 0.798017 0.760936 0.643029 1\n Zr Zr15 1 0.599936 0.263398 0.536730 1\n Zr Zr16 1 0.997717 0.395703 0.608863 1\n Zr Zr17 1 0.798072 0.886568 0.517288 1\n Zr Zr18 1 0.600389 0.136158 0.663064 1\n Zr Zr19 1 0.400255 0.638047 0.561442 1\n Zr Zr20 1 0.193204 0.903532 0.710061 1\n", "surface_energy": 1.6122421360800037, "surface_energy_EV_PER_ANG2": 0.100628243873447, "tasks": { "OUC": 2409, "slab": 2439 } }, { "area_fraction": 0.03528066294406633, "initial_structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20686077\n_cell_length_b 4.53461700\n_cell_length_c 25.65488478\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr8\n_cell_volume 373.070394064\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.000000 0.000000 0.875000 1\n Zr Zr2 1 0.000000 0.000000 0.000000 1\n Zr Zr3 1 0.500000 0.500000 0.937500 1\n Zr Zr4 1 0.500000 0.500000 0.812500 1\n Zr Zr5 1 0.000000 0.000000 0.625000 1\n Zr Zr6 1 0.000000 0.000000 0.750000 1\n Zr Zr7 1 0.500000 0.500000 0.687500 1\n Zr Zr8 1 0.500000 0.500000 0.562500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20686077\n_cell_length_b 4.53461700\n_cell_length_c 25.65488478\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr8\n_cell_volume 373.070394064\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.000000 0.000000 0.874328 1\n Zr Zr2 1 0.000000 0.000000 0.994297 1\n Zr Zr3 1 0.500000 0.500000 0.938495 1\n Zr Zr4 1 0.500000 0.500000 0.811920 1\n Zr Zr5 1 0.000000 0.000000 0.624005 1\n Zr Zr6 1 0.000000 0.000000 0.750580 1\n Zr Zr7 1 0.500000 0.500000 0.688172 1\n Zr Zr8 1 0.500000 0.500000 0.568203 1\n", "surface_energy": 1.6071767554051681, "surface_energy_EV_PER_ANG2": 0.10031208766436879, "tasks": { "OUC": 1299, "slab": 1755 } }, { "area_fraction": 0.057627968526447214, "initial_structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53679800\n_cell_length_b 7.17330748\n_cell_length_c 25.86372794\n_cell_angle_alpha 93.17983012\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr18\n_cell_volume 840.409277227\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.000000 0.986112 0.347222 1\n Zr Zr2 1 0.000000 0.819445 0.513889 1\n Zr Zr3 1 0.000000 0.652778 0.680556 1\n Zr Zr4 1 0.000000 0.374999 0.291667 1\n Zr Zr5 1 0.000000 0.208333 0.458333 1\n Zr Zr6 1 0.000000 0.041666 0.625000 1\n Zr Zr7 1 0.000000 0.263889 0.736111 1\n Zr Zr8 1 0.000000 0.597222 0.402778 1\n Zr Zr9 1 0.000000 0.430556 0.569444 1\n Zr Zr10 1 0.500000 0.680556 0.319444 1\n Zr Zr11 1 0.500000 0.513889 0.486111 1\n Zr Zr12 1 0.500000 0.347222 0.652778 1\n Zr Zr13 1 0.500000 0.069445 0.263889 1\n Zr Zr14 1 0.500000 0.902778 0.430556 1\n Zr Zr15 1 0.500000 0.736112 0.597222 1\n Zr Zr16 1 0.500000 0.291666 0.375000 1\n Zr Zr17 1 0.500000 0.124999 0.541667 1\n Zr Zr18 1 0.500000 0.958333 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53679800\n_cell_length_b 7.17330748\n_cell_length_c 25.86372794\n_cell_angle_alpha 93.17983012\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr18\n_cell_volume 840.409277227\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.000000 0.984886 0.343977 1\n Zr Zr2 1 0.000000 0.818709 0.513722 1\n Zr Zr3 1 0.000000 0.647573 0.678154 1\n Zr Zr4 1 0.000000 0.373314 0.297011 1\n Zr Zr5 1 0.000000 0.204484 0.456490 1\n Zr Zr6 1 0.000000 0.042075 0.625658 1\n Zr Zr7 1 0.000000 0.251674 0.730396 1\n Zr Zr8 1 0.000000 0.596183 0.401149 1\n Zr Zr9 1 0.000000 0.433388 0.571160 1\n Zr Zr10 1 0.500000 0.685761 0.321846 1\n Zr Zr11 1 0.500000 0.514625 0.486278 1\n Zr Zr12 1 0.500000 0.348448 0.656023 1\n Zr Zr13 1 0.500000 0.081660 0.269604 1\n Zr Zr14 1 0.500000 0.899946 0.428840 1\n Zr Zr15 1 0.500000 0.737151 0.598851 1\n Zr Zr16 1 0.500000 0.291257 0.374342 1\n Zr Zr17 1 0.500000 0.128848 0.543510 1\n Zr Zr18 1 0.500000 0.960018 0.702989 1\n", "surface_energy": 1.5637673379815717, "surface_energy_EV_PER_ANG2": 0.09760268481156484, "tasks": { "OUC": 2406, "slab": 2416 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53509400\n_cell_length_b 5.55484956\n_cell_length_c 20.28381984\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09246034\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr10\n_cell_volume 466.472226072\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.600000 0.200000 0.400000 1\n Zr Zr2 1 0.200000 0.400000 0.300000 1\n Zr Zr3 1 0.800000 0.600000 0.200000 1\n Zr Zr4 1 0.400000 0.800000 0.100000 1\n Zr Zr5 1 0.000000 0.000000 0.000000 1\n Zr Zr6 1 0.900000 0.800000 0.350000 1\n Zr Zr7 1 0.500000 0.000000 0.250000 1\n Zr Zr8 1 0.100000 0.200000 0.150000 1\n Zr Zr9 1 0.700000 0.400000 0.050000 1\n Zr Zr10 1 0.300000 0.600000 0.450000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53509400\n_cell_length_b 5.55484956\n_cell_length_c 20.28381984\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09246034\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr10\n_cell_volume 466.472226072\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.589786 0.179573 0.392000 1\n Zr Zr2 1 0.193135 0.386271 0.301332 1\n Zr Zr3 1 0.801096 0.602193 0.203428 1\n Zr Zr4 1 0.409268 0.818537 0.092983 1\n Zr Zr5 1 0.024365 0.048729 0.006658 1\n Zr Zr6 1 0.890732 0.781463 0.357017 1\n Zr Zr7 1 0.498904 0.997807 0.246572 1\n Zr Zr8 1 0.106865 0.213729 0.148668 1\n Zr Zr9 1 0.710214 0.420427 0.058000 1\n Zr Zr10 1 0.275635 0.551271 0.443342 1\n", "surface_energy": 1.6190366835126964, "surface_energy_EV_PER_ANG2": 0.10105232618761421, "tasks": { "OUC": 1300, "slab": 1320 } }, { "area_fraction": 0.10390671386330741, "initial_structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.55602824\n_cell_length_b 7.17259382\n_cell_length_c 21.99478733\n_cell_angle_alpha 93.72780443\n_cell_angle_beta 94.81470212\n_cell_angle_gamma 104.95478546\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr18\n_cell_volume 840.414225803\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.208333 0.805556 0.402778 1\n Zr Zr2 1 0.875000 0.916667 0.291667 1\n Zr Zr3 1 0.041667 0.361111 0.347222 1\n Zr Zr4 1 0.458333 0.138889 0.319444 1\n Zr Zr5 1 0.625000 0.583333 0.375000 1\n Zr Zr6 1 0.291667 0.694445 0.263889 1\n Zr Zr7 1 0.708333 0.138889 0.569444 1\n Zr Zr8 1 0.375000 0.250000 0.458333 1\n Zr Zr9 1 0.541667 0.694445 0.513889 1\n Zr Zr10 1 0.958333 0.472222 0.486111 1\n Zr Zr11 1 0.125000 0.916667 0.541667 1\n Zr Zr12 1 0.791667 0.027778 0.430556 1\n Zr Zr13 1 0.208333 0.472222 0.736111 1\n Zr Zr14 1 0.875000 0.583333 0.625000 1\n Zr Zr15 1 0.041667 0.027778 0.680556 1\n Zr Zr16 1 0.458333 0.805556 0.652778 1\n Zr Zr17 1 0.625000 0.250000 0.708333 1\n Zr Zr18 1 0.291667 0.361111 0.597222 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.55602824\n_cell_length_b 7.17259382\n_cell_length_c 21.99478733\n_cell_angle_alpha 93.72780443\n_cell_angle_beta 94.81470212\n_cell_angle_gamma 104.95478546\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr18\n_cell_volume 840.414225803\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.192339 0.807375 0.407507 1\n Zr Zr2 1 0.883365 0.903670 0.298714 1\n Zr Zr3 1 0.051124 0.372150 0.353753 1\n Zr Zr4 1 0.443276 0.132762 0.317661 1\n Zr Zr5 1 0.632901 0.573999 0.373263 1\n Zr Zr6 1 0.305064 0.701276 0.280292 1\n Zr Zr7 1 0.728978 0.139145 0.575377 1\n Zr Zr8 1 0.374035 0.247409 0.455318 1\n Zr Zr9 1 0.544691 0.700399 0.509441 1\n Zr Zr10 1 0.955309 0.466268 0.490559 1\n Zr Zr11 1 0.125965 0.919258 0.544682 1\n Zr Zr12 1 0.771022 0.027522 0.424623 1\n Zr Zr13 1 0.194936 0.465391 0.719708 1\n Zr Zr14 1 0.867099 0.592667 0.626737 1\n Zr Zr15 1 0.056724 0.033905 0.682339 1\n Zr Zr16 1 0.448876 0.794517 0.646247 1\n Zr Zr17 1 0.616635 0.262997 0.701286 1\n Zr Zr18 1 0.307661 0.359292 0.592493 1\n", "surface_energy": 1.5808107620309575, "surface_energy_EV_PER_ANG2": 0.09866645171933845, "tasks": { "OUC": 2895, "slab": 2897 } }, { "area_fraction": 0.28009684063724327, "initial_structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20741232\n_cell_length_b 3.20741232\n_cell_length_c 27.21579800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr6\n_cell_volume 279.98235255\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.000000 0.000000 0.000000 1\n Zr Zr2 1 0.500000 0.500000 0.916667 1\n Zr Zr3 1 0.000000 0.000000 0.833333 1\n Zr Zr4 1 0.500000 0.500000 0.750000 1\n Zr Zr5 1 0.000000 0.000000 0.666667 1\n Zr Zr6 1 0.500000 0.500000 0.583333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20741232\n_cell_length_b 3.20741232\n_cell_length_c 27.21579800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr6\n_cell_volume 279.98235255\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.000000 0.000000 0.996078 1\n Zr Zr2 1 0.500000 0.500000 0.918501 1\n Zr Zr3 1 0.000000 0.000000 0.833839 1\n Zr Zr4 1 0.500000 0.500000 0.749494 1\n Zr Zr5 1 0.000000 0.000000 0.664833 1\n Zr Zr6 1 0.500000 0.500000 0.587255 1\n", "surface_energy": 1.4219469578733317, "surface_energy_EV_PER_ANG2": 0.08875095250883784, "tasks": { "OUC": 1301, "slab": 1309 } }, { "area_fraction": 0.16785040176922056, "initial_structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20741232\n_cell_length_b 7.85652357\n_cell_length_c 22.22160601\n_cell_angle_alpha 89.99999851\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr12\n_cell_volume 559.964705099\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.000000 0.000000 0.000000 1\n Zr Zr2 1 0.000000 0.333333 0.083333 1\n Zr Zr3 1 0.000000 0.666667 0.166667 1\n Zr Zr4 1 0.000000 0.000000 0.250000 1\n Zr Zr5 1 0.000000 0.333333 0.333333 1\n Zr Zr6 1 0.000000 0.666667 0.416667 1\n Zr Zr7 1 0.500000 0.000000 0.125000 1\n Zr Zr8 1 0.500000 0.333333 0.208333 1\n Zr Zr9 1 0.500000 0.666667 0.291667 1\n Zr Zr10 1 0.500000 0.000000 0.375000 1\n Zr Zr11 1 0.500000 0.333333 0.458333 1\n Zr Zr12 1 0.500000 0.666667 0.041667 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20741232\n_cell_length_b 7.85652357\n_cell_length_c 22.22160601\n_cell_angle_alpha 89.99999851\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr12\n_cell_volume 559.964705099\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.000000 0.997463 0.011934 1\n Zr Zr2 1 1.000000 0.328647 0.084902 1\n Zr Zr3 1 0.000000 0.664442 0.163297 1\n Zr Zr4 1 1.000000 0.000327 0.253523 1\n Zr Zr5 1 0.000000 0.333936 0.330064 1\n Zr Zr6 1 0.000000 0.652769 0.415597 1\n Zr Zr7 1 0.500000 0.999415 0.128264 1\n Zr Zr8 1 0.500000 0.333041 0.204811 1\n Zr Zr9 1 0.500000 0.668910 0.295032 1\n Zr Zr10 1 0.500000 0.004670 0.373436 1\n Zr Zr11 1 0.500000 0.335830 0.446405 1\n Zr Zr12 1 0.500000 0.680550 0.042735 1\n", "surface_energy": 1.5452741061830242, "surface_energy_EV_PER_ANG2": 0.09644842801738557, "tasks": { "OUC": 1324, "slab": 1539 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20630923\n_cell_length_b 13.22097693\n_cell_length_c 39.65796806\n_cell_angle_alpha 93.34363010\n_cell_angle_beta 89.99999898\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr36\n_cell_volume 1678.26090915\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.000000 0.479167 0.493056 1\n Zr Zr2 1 0.000000 0.979167 0.326389 1\n Zr Zr3 1 0.000000 0.229167 0.409722 1\n Zr Zr4 1 0.000000 0.562500 0.298611 1\n Zr Zr5 1 0.000000 0.812500 0.381944 1\n Zr Zr6 1 0.000000 0.062500 0.465278 1\n Zr Zr7 1 0.000000 0.145833 0.270833 1\n Zr Zr8 1 0.000000 0.395833 0.354167 1\n Zr Zr9 1 0.000000 0.645833 0.437500 1\n Zr Zr10 1 0.500000 0.770833 0.312500 1\n Zr Zr11 1 0.500000 0.020833 0.395833 1\n Zr Zr12 1 0.500000 0.270833 0.479167 1\n Zr Zr13 1 0.500000 0.354167 0.284722 1\n Zr Zr14 1 0.500000 0.604167 0.368056 1\n Zr Zr15 1 0.500000 0.854167 0.451389 1\n Zr Zr16 1 0.500000 0.937500 0.256944 1\n Zr Zr17 1 0.500000 0.187500 0.340278 1\n Zr Zr18 1 0.500000 0.437500 0.423611 1\n Zr Zr19 1 0.000000 0.229167 0.743056 1\n Zr Zr20 1 0.000000 0.729167 0.576389 1\n Zr Zr21 1 0.000000 0.979167 0.659722 1\n Zr Zr22 1 0.000000 0.312500 0.548611 1\n Zr Zr23 1 0.000000 0.562500 0.631944 1\n Zr Zr24 1 0.000000 0.812500 0.715278 1\n Zr Zr25 1 0.000000 0.895833 0.520833 1\n Zr Zr26 1 0.000000 0.145833 0.604167 1\n Zr Zr27 1 0.000000 0.395833 0.687500 1\n Zr Zr28 1 0.500000 0.520833 0.562500 1\n Zr Zr29 1 0.500000 0.770833 0.645833 1\n Zr Zr30 1 0.500000 0.020833 0.729167 1\n Zr Zr31 1 0.500000 0.104167 0.534722 1\n Zr Zr32 1 0.500000 0.354167 0.618056 1\n Zr Zr33 1 0.500000 0.604167 0.701389 1\n Zr Zr34 1 0.500000 0.687500 0.506944 1\n Zr Zr35 1 0.500000 0.937500 0.590278 1\n Zr Zr36 1 0.500000 0.187500 0.673611 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20630923\n_cell_length_b 13.22097693\n_cell_length_c 39.65796806\n_cell_angle_alpha 93.34363010\n_cell_angle_beta 89.99999898\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr36\n_cell_volume 1678.26090915\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.000000 0.479473 0.493661 1\n Zr Zr2 1 0.000000 0.979726 0.328242 1\n Zr Zr3 1 0.000000 0.228826 0.408682 1\n Zr Zr4 1 0.000000 0.558200 0.298916 1\n Zr Zr5 1 1.000000 0.811223 0.381097 1\n Zr Zr6 1 1.000000 0.062718 0.465730 1\n Zr Zr7 1 1.000000 0.137113 0.271186 1\n Zr Zr8 1 0.000000 0.396024 0.354687 1\n Zr Zr9 1 0.000000 0.645626 0.436509 1\n Zr Zr10 1 0.500000 0.773855 0.313026 1\n Zr Zr11 1 0.500000 0.021349 0.396937 1\n Zr Zr12 1 0.500000 0.271331 0.478781 1\n Zr Zr13 1 0.500000 0.357330 0.288888 1\n Zr Zr14 1 0.500000 0.603137 0.365072 1\n Zr Zr15 1 0.500000 0.853660 0.451344 1\n Zr Zr16 1 0.500000 0.942889 0.263186 1\n Zr Zr17 1 0.500000 0.186412 0.337337 1\n Zr Zr18 1 0.500000 0.437926 0.423801 1\n Zr Zr19 1 1.000000 0.223766 0.736809 1\n Zr Zr20 1 1.000000 0.728740 0.576201 1\n Zr Zr21 1 1.000000 0.980254 0.662661 1\n Zr Zr22 1 1.000000 0.313006 0.548657 1\n Zr Zr23 1 0.000000 0.563535 0.634928 1\n Zr Zr24 1 1.000000 0.809336 0.711109 1\n Zr Zr25 1 1.000000 0.895337 0.521220 1\n Zr Zr26 1 0.000000 0.145316 0.603065 1\n Zr Zr27 1 1.000000 0.392817 0.686975 1\n Zr Zr28 1 0.500000 0.521039 0.563492 1\n Zr Zr29 1 0.500000 0.770646 0.645314 1\n Zr Zr30 1 0.500000 0.029544 0.728811 1\n Zr Zr31 1 0.500000 0.103953 0.534272 1\n Zr Zr32 1 0.500000 0.355450 0.618905 1\n Zr Zr33 1 0.500000 0.608469 0.701083 1\n Zr Zr34 1 0.500000 0.687189 0.506339 1\n Zr Zr35 1 0.500000 0.937844 0.591322 1\n Zr Zr36 1 0.500000 0.186940 0.671756 1\n", "surface_energy": 1.556114502991365, "surface_energy_EV_PER_ANG2": 0.09712503239913615, "tasks": { "OUC": 2750, "slab": 2757 } }, { "area_fraction": 0.11126982766400975, "initial_structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20684523\n_cell_length_b 9.62199090\n_cell_length_c 27.21230172\n_cell_angle_alpha 89.99639096\n_cell_angle_beta 90.00603721\n_cell_angle_gamma 89.99354056\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr18\n_cell_volume 839.669181371\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.000004 0.444444 0.944445 1\n Zr Zr2 1 0.999997 0.888890 0.888889 1\n Zr Zr3 1 0.000000 0.000000 0.500000 1\n Zr Zr4 1 0.999998 0.333332 0.833333 1\n Zr Zr5 1 0.000003 0.777780 0.777778 1\n Zr Zr6 1 0.999997 0.222220 0.722222 1\n Zr Zr7 1 0.000002 0.666668 0.666667 1\n Zr Zr8 1 0.000003 0.111110 0.611111 1\n Zr Zr9 1 0.999996 0.555556 0.555555 1\n Zr Zr10 1 0.500003 0.611110 0.861111 1\n Zr Zr11 1 0.499996 0.055556 0.805555 1\n Zr Zr12 1 0.500002 0.166668 0.916667 1\n Zr Zr13 1 0.500000 0.500000 0.750000 1\n Zr Zr14 1 0.500004 0.944444 0.694445 1\n Zr Zr15 1 0.499997 0.388890 0.638889 1\n Zr Zr16 1 0.499998 0.833332 0.583333 1\n Zr Zr17 1 0.500003 0.277780 0.527778 1\n Zr Zr18 1 0.499997 0.722220 0.972222 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20684523\n_cell_length_b 9.62199090\n_cell_length_c 27.21230172\n_cell_angle_alpha 89.99639096\n_cell_angle_beta 90.00603721\n_cell_angle_gamma 89.99354056\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr18\n_cell_volume 839.669181371\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.000258 0.467067 0.941369 1\n Zr Zr2 1 0.000148 0.890098 0.883467 1\n Zr Zr3 1 0.999706 0.979849 0.510209 1\n Zr Zr4 1 0.000017 0.321369 0.840979 1\n Zr Zr5 1 0.000021 0.774835 0.776467 1\n Zr Zr6 1 0.000024 0.230543 0.719134 1\n Zr Zr7 1 0.999938 0.658826 0.670094 1\n Zr Zr8 1 0.999923 0.114675 0.613047 1\n Zr Zr9 1 0.999903 0.574751 0.554287 1\n Zr Zr10 1 0.500087 0.607574 0.859151 1\n Zr Zr11 1 0.500052 0.063278 0.802128 1\n Zr Zr12 1 0.500108 0.147498 0.917936 1\n Zr Zr13 1 0.500001 0.491627 0.753100 1\n Zr Zr14 1 0.499997 0.947349 0.695741 1\n Zr Zr15 1 0.499999 0.400820 0.631241 1\n Zr Zr16 1 0.499821 0.832153 0.588779 1\n Zr Zr17 1 0.499741 0.255271 0.530847 1\n Zr Zr18 1 0.500257 0.742417 0.962023 1\n", "surface_energy": 1.5599279115070546, "surface_energy_EV_PER_ANG2": 0.09736304664868238, "tasks": { "OUC": 1352, "slab": 1382 } }, { "area_fraction": 0.0067818398332521995, "initial_structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20702058\n_cell_length_b 7.16884492\n_cell_length_c 25.04697861\n_cell_angle_alpha 86.72673876\n_cell_angle_beta 86.32940769\n_cell_angle_gamma 77.07486936\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr12\n_cell_volume 559.562475587\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.666666 0.395833 0.270833 1\n Zr Zr2 1 0.333334 0.020834 0.312500 1\n Zr Zr3 1 0.000000 0.520833 0.479167 1\n Zr Zr4 1 0.000000 0.645833 0.354167 1\n Zr Zr5 1 0.666666 0.270833 0.395833 1\n Zr Zr6 1 0.333334 0.895834 0.437500 1\n Zr Zr7 1 0.666666 0.145833 0.520833 1\n Zr Zr8 1 0.333334 0.770834 0.562500 1\n Zr Zr9 1 0.000000 0.270833 0.729167 1\n Zr Zr10 1 0.000000 0.395833 0.604167 1\n Zr Zr11 1 0.666666 0.020833 0.645833 1\n Zr Zr12 1 0.333334 0.645834 0.687500 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20702058\n_cell_length_b 7.16884492\n_cell_length_c 25.04697861\n_cell_angle_alpha 86.72673876\n_cell_angle_beta 86.32940769\n_cell_angle_gamma 77.07486936\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr12\n_cell_volume 559.562475587\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.658934 0.403575 0.278555 1\n Zr Zr2 1 0.325541 0.034339 0.314581 1\n Zr Zr3 1 0.999552 0.521161 0.479735 1\n Zr Zr4 1 0.003237 0.638544 0.354982 1\n Zr Zr5 1 0.668156 0.265982 0.397704 1\n Zr Zr6 1 0.334203 0.895230 0.436366 1\n Zr Zr7 1 0.667114 0.145505 0.520265 1\n Zr Zr8 1 0.332465 0.771438 0.563634 1\n Zr Zr9 1 0.007732 0.263091 0.721445 1\n Zr Zr10 1 0.998510 0.400684 0.602296 1\n Zr Zr11 1 0.663429 0.028123 0.645018 1\n Zr Zr12 1 0.341127 0.632329 0.685419 1\n", "surface_energy": 1.5928832751353799, "surface_energy_EV_PER_ANG2": 0.09941995875506879, "tasks": { "OUC": 2417, "slab": 2427 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20983062\n_cell_length_b 15.03104334\n_cell_length_c 46.89366767\n_cell_angle_alpha 98.54467683\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr48\n_cell_volume 2237.37075125\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.000000 0.109375 0.734375 1\n Zr Zr2 1 0.000000 0.942708 0.567708 1\n Zr Zr3 1 0.000000 0.776042 0.401042 1\n Zr Zr4 1 0.000000 0.817708 0.692708 1\n Zr Zr5 1 0.000000 0.651042 0.526042 1\n Zr Zr6 1 0.000000 0.484375 0.359375 1\n Zr Zr7 1 0.000000 0.463542 0.713542 1\n Zr Zr8 1 0.000000 0.296875 0.546875 1\n Zr Zr9 1 0.000000 0.130208 0.380208 1\n Zr Zr10 1 0.000000 0.171875 0.671875 1\n Zr Zr11 1 0.000000 0.005208 0.505208 1\n Zr Zr12 1 0.000000 0.838542 0.338542 1\n Zr Zr13 1 0.000000 0.880208 0.630208 1\n Zr Zr14 1 0.000000 0.713542 0.463542 1\n Zr Zr15 1 0.000000 0.546875 0.296875 1\n Zr Zr16 1 0.000000 0.255208 0.255208 1\n Zr Zr17 1 0.000000 0.588542 0.588542 1\n Zr Zr18 1 0.000000 0.421875 0.421875 1\n Zr Zr19 1 0.000000 0.526042 0.651042 1\n Zr Zr20 1 0.000000 0.359375 0.484375 1\n Zr Zr21 1 0.000000 0.192708 0.317708 1\n Zr Zr22 1 0.000000 0.234375 0.609375 1\n Zr Zr23 1 0.000000 0.067708 0.442708 1\n Zr Zr24 1 0.000000 0.901042 0.276042 1\n Zr Zr25 1 0.500000 0.994792 0.682292 1\n Zr Zr26 1 0.500000 0.828125 0.515625 1\n Zr Zr27 1 0.500000 0.661458 0.348958 1\n Zr Zr28 1 0.500000 0.703125 0.640625 1\n Zr Zr29 1 0.500000 0.536458 0.473958 1\n Zr Zr30 1 0.500000 0.369792 0.307292 1\n Zr Zr31 1 0.500000 0.348958 0.661458 1\n Zr Zr32 1 0.500000 0.182292 0.494792 1\n Zr Zr33 1 0.500000 0.015625 0.328125 1\n Zr Zr34 1 0.500000 0.057292 0.619792 1\n Zr Zr35 1 0.500000 0.890625 0.453125 1\n Zr Zr36 1 0.500000 0.723958 0.286458 1\n Zr Zr37 1 0.500000 0.932292 0.744792 1\n Zr Zr38 1 0.500000 0.765625 0.578125 1\n Zr Zr39 1 0.500000 0.598958 0.411458 1\n Zr Zr40 1 0.500000 0.640625 0.703125 1\n Zr Zr41 1 0.500000 0.473958 0.536458 1\n Zr Zr42 1 0.500000 0.307292 0.369792 1\n Zr Zr43 1 0.500000 0.411458 0.598958 1\n Zr Zr44 1 0.500000 0.244792 0.432292 1\n Zr Zr45 1 0.500000 0.078125 0.265625 1\n Zr Zr46 1 0.500000 0.286458 0.723958 1\n Zr Zr47 1 0.500000 0.119792 0.557292 1\n Zr Zr48 1 0.500000 0.953125 0.390625 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20983062\n_cell_length_b 15.03104334\n_cell_length_c 46.89366767\n_cell_angle_alpha 98.54467683\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr48\n_cell_volume 2237.37075125\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.000000 0.091523 0.731140 1\n Zr Zr2 1 0.000000 0.942533 0.567546 1\n Zr Zr3 1 0.000000 0.773266 0.399656 1\n Zr Zr4 1 0.000000 0.819663 0.690173 1\n Zr Zr5 1 0.000000 0.649755 0.525774 1\n Zr Zr6 1 0.000000 0.486336 0.360277 1\n Zr Zr7 1 0.000000 0.459518 0.712262 1\n Zr Zr8 1 0.000000 0.297471 0.547612 1\n Zr Zr9 1 0.000000 0.127310 0.380007 1\n Zr Zr10 1 0.000000 0.175633 0.674023 1\n Zr Zr11 1 0.000000 0.004897 0.505003 1\n Zr Zr12 1 0.000000 0.836719 0.337748 1\n Zr Zr13 1 0.000000 0.879475 0.627935 1\n Zr Zr14 1 0.000000 0.714457 0.463283 1\n Zr Zr15 1 0.000000 0.534856 0.296095 1\n Zr Zr16 1 0.000000 0.268013 0.261060 1\n Zr Zr17 1 0.000000 0.587072 0.588800 1\n Zr Zr18 1 0.000000 0.424604 0.422937 1\n Zr Zr19 1 0.000000 0.532684 0.654948 1\n Zr Zr20 1 0.000000 0.359258 0.484695 1\n Zr Zr21 1 0.000000 0.192600 0.320060 1\n Zr Zr22 1 0.000000 0.236478 0.609940 1\n Zr Zr23 1 0.000000 0.067675 0.442746 1\n Zr Zr24 1 0.000000 0.899778 0.277353 1\n Zr Zr25 1 0.500000 0.994900 0.679940 1\n Zr Zr26 1 0.500000 0.828242 0.515305 1\n Zr Zr27 1 0.500000 0.654816 0.345052 1\n Zr Zr28 1 0.500000 0.701164 0.639723 1\n Zr Zr29 1 0.500000 0.537745 0.474226 1\n Zr Zr30 1 0.500000 0.367837 0.309827 1\n Zr Zr31 1 0.500000 0.350781 0.662252 1\n Zr Zr32 1 0.500000 0.182603 0.494997 1\n Zr Zr33 1 0.500000 0.011867 0.325977 1\n Zr Zr34 1 0.500000 0.060190 0.619993 1\n Zr Zr35 1 0.500000 0.890030 0.452388 1\n Zr Zr36 1 0.500000 0.727982 0.287738 1\n Zr Zr37 1 0.500000 0.919487 0.738940 1\n Zr Zr38 1 0.500000 0.762896 0.577063 1\n Zr Zr39 1 0.500000 0.600428 0.411200 1\n Zr Zr40 1 0.500000 0.652644 0.703905 1\n Zr Zr41 1 0.500000 0.473043 0.536717 1\n Zr Zr42 1 0.500000 0.308025 0.372065 1\n Zr Zr43 1 0.500000 0.414234 0.600344 1\n Zr Zr44 1 0.500000 0.244967 0.432454 1\n Zr Zr45 1 0.500000 0.095977 0.268860 1\n Zr Zr46 1 0.500000 0.287722 0.722647 1\n Zr Zr47 1 0.500000 0.119825 0.557254 1\n Zr Zr48 1 0.500000 0.951022 0.390060 1\n", "surface_energy": 1.5501041968946192, "surface_energy_EV_PER_ANG2": 0.09674989858137853, "tasks": { "OUC": 2899, "slab": 2913 } }, { "area_fraction": 0.04137699232108719, "initial_structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.19938524\n_cell_length_b 5.54839564\n_cell_length_c 24.73011316\n_cell_angle_alpha 92.45736061\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.75717153\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr9\n_cell_volume 419.932055315\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.611111 0.222222 0.388889 1\n Zr Zr2 1 0.055556 0.111111 0.277778 1\n Zr Zr3 1 0.333333 0.666667 0.333333 1\n Zr Zr4 1 0.444444 0.888889 0.555556 1\n Zr Zr5 1 0.888889 0.777778 0.444444 1\n Zr Zr6 1 0.166667 0.333333 0.500000 1\n Zr Zr7 1 0.277778 0.555556 0.722222 1\n Zr Zr8 1 0.722222 0.444445 0.611111 1\n Zr Zr9 1 0.000000 0.000000 0.666667 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.19938524\n_cell_length_b 5.54839564\n_cell_length_c 24.73011316\n_cell_angle_alpha 92.45736061\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.75717153\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr9\n_cell_volume 419.932055315\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.613083 0.226166 0.389038 1\n Zr Zr2 1 0.052503 0.105004 0.287363 1\n Zr Zr3 1 0.334125 0.668250 0.332840 1\n Zr Zr4 1 0.442906 0.885813 0.557720 1\n Zr Zr5 1 0.890427 0.780854 0.442280 1\n Zr Zr6 1 0.166667 0.333333 0.500000 1\n Zr Zr7 1 0.280831 0.561663 0.712637 1\n Zr Zr8 1 0.720250 0.440501 0.610962 1\n Zr Zr9 1 0.999208 0.998417 0.667160 1\n", "surface_energy": 1.5600374252004567, "surface_energy_EV_PER_ANG2": 0.09736988195610956, "tasks": { "OUC": 2448, "slab": 2533 } }, { "area_fraction": 0.1695848834734645, "initial_structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20668117\n_cell_length_b 3.20668117\n_cell_length_c 31.40452333\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr6\n_cell_volume 279.662606237\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.333334 0.666668 0.375000 1\n Zr Zr2 1 0.666666 0.333332 0.291667 1\n Zr Zr3 1 0.666666 0.333332 0.458333 1\n Zr Zr4 1 0.333334 0.666668 0.625000 1\n Zr Zr5 1 0.000000 0.000000 0.541667 1\n Zr Zr6 1 0.000000 0.000000 0.708333 1\n", "is_reconstructed": true, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20668117\n_cell_length_b 3.20668117\n_cell_length_c 31.40452333\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr\n_chemical_formula_sum Zr6\n_cell_volume 279.662606237\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.333334 0.666668 0.373563 1\n Zr Zr2 1 0.666666 0.333332 0.294852 1\n Zr Zr3 1 0.666666 0.333332 0.458133 1\n Zr Zr4 1 0.333334 0.666668 0.626437 1\n Zr Zr5 1 -0.000000 0.000000 0.541867 1\n Zr Zr6 1 -0.000000 0.000000 0.705148 1\n", "surface_energy": 1.4920883027453546, "surface_energy_EV_PER_ANG2": 0.09312883111617579, "tasks": { "OUC": 1296, "slab": 2042 } } ], "weighted_surface_energy": 1.5129736710418302, "weighted_surface_energy_EV_PER_ANG2": 0.0944323933338427 }, { "e_above_hull": 0, "material_id": "mp-35", "polymorph": 0, "pretty_formula": "Mn", "shape_factor": 5.083441583324455, "spacegroup": { "number": 217, "symbol": "I-43m" }, "surface_anisotropy": 0.030272186474279598, "surfaces": [ { "area_fraction": 0.5606606337488805, "initial_structure": "# generated using pymatgen\ndata_Mn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.44420775\n_cell_length_b 7.44420775\n_cell_length_c 48.62263369\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.46212093\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn\n_chemical_formula_sum Mn109\n_cell_volume 2540.52555071\n_cell_formula_units_Z 109\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.500000 0.500000 0.640086 1\n Mn Mn2 1 0.000000 0.000000 0.515086 1\n Mn Mn3 1 0.362901 0.000021 0.515086 1\n Mn Mn4 1 0.862901 0.500021 0.640086 1\n Mn Mn5 1 0.000021 0.362901 0.515086 1\n Mn Mn6 1 0.500021 0.862901 0.640086 1\n Mn Mn7 1 0.318539 0.318539 0.594726 1\n Mn Mn8 1 0.818539 0.818539 0.719726 1\n Mn Mn9 1 0.318539 0.318539 0.685446 1\n Mn Mn10 1 0.818539 0.818539 0.560446 1\n Mn Mn11 1 0.447339 0.839745 0.555143 1\n Mn Mn12 1 0.947339 0.339745 0.680143 1\n Mn Mn13 1 0.839745 0.447339 0.725029 1\n Mn Mn14 1 0.339745 0.947339 0.600029 1\n Mn Mn15 1 0.196230 0.516686 0.564137 1\n Mn Mn16 1 0.696230 0.016686 0.689137 1\n Mn Mn17 1 0.035993 0.035993 0.675974 1\n Mn Mn18 1 0.535993 0.535993 0.550974 1\n Mn Mn19 1 0.320454 0.607559 0.515086 1\n Mn Mn20 1 0.820454 0.107559 0.640086 1\n Mn Mn21 1 0.516686 0.196230 0.564137 1\n Mn Mn22 1 0.016686 0.696230 0.689137 1\n Mn Mn23 1 0.696230 0.016686 0.591035 1\n Mn Mn24 1 0.196230 0.516686 0.716035 1\n Mn Mn25 1 0.839745 0.447339 0.555143 1\n Mn Mn26 1 0.339745 0.947339 0.680143 1\n Mn Mn27 1 0.035993 0.035993 0.604198 1\n Mn Mn28 1 0.535993 0.535993 0.729198 1\n Mn Mn29 1 0.607559 0.320454 0.515086 1\n Mn Mn30 1 0.107559 0.820454 0.640086 1\n Mn Mn31 1 0.447339 0.839745 0.725029 1\n Mn Mn32 1 0.947339 0.339745 0.600029 1\n Mn Mn33 1 0.016686 0.696230 0.591035 1\n Mn Mn34 1 0.516686 0.196230 0.716035 1\n Mn Mn35 1 0.725259 0.096634 0.740925 1\n Mn Mn36 1 0.225259 0.596634 0.615925 1\n Mn Mn37 1 0.096634 0.725259 0.539248 1\n Mn Mn38 1 0.596634 0.225259 0.664248 1\n Mn Mn39 1 0.685700 0.492408 0.686508 1\n Mn Mn40 1 0.185700 0.992408 0.561508 1\n Mn Mn41 1 0.782361 0.782361 0.617819 1\n Mn Mn42 1 0.282361 0.282361 0.742819 1\n Mn Mn43 1 0.806706 0.628572 0.515086 1\n Mn Mn44 1 0.306706 0.128572 0.640086 1\n Mn Mn45 1 0.492408 0.685700 0.686508 1\n Mn Mn46 1 0.992408 0.185700 0.561508 1\n Mn Mn47 1 0.685700 0.492408 0.593664 1\n Mn Mn48 1 0.185700 0.992408 0.718664 1\n Mn Mn49 1 0.096634 0.725259 0.740925 1\n Mn Mn50 1 0.596634 0.225259 0.615925 1\n Mn Mn51 1 0.782361 0.782361 0.662353 1\n Mn Mn52 1 0.282361 0.282361 0.537353 1\n Mn Mn53 1 0.628572 0.806706 0.515086 1\n Mn Mn54 1 0.128572 0.306706 0.640086 1\n Mn Mn55 1 0.725259 0.096634 0.539248 1\n Mn Mn56 1 0.225259 0.596634 0.664248 1\n Mn Mn57 1 0.492408 0.685700 0.593664 1\n Mn Mn58 1 0.992408 0.185700 0.718664 1\n Mn Mn59 1 0.500000 0.500000 0.390086 1\n Mn Mn60 1 0.862901 0.500021 0.390086 1\n Mn Mn61 1 0.500021 0.862901 0.390086 1\n Mn Mn62 1 0.318539 0.318539 0.344726 1\n Mn Mn63 1 0.818539 0.818539 0.469726 1\n Mn Mn64 1 0.318539 0.318539 0.435446 1\n Mn Mn65 1 0.818539 0.818539 0.310446 1\n Mn Mn66 1 0.447339 0.839745 0.305143 1\n Mn Mn67 1 0.947339 0.339745 0.430143 1\n Mn Mn68 1 0.839745 0.447339 0.475029 1\n Mn Mn69 1 0.339745 0.947339 0.350029 1\n Mn Mn70 1 0.196230 0.516686 0.314137 1\n Mn Mn71 1 0.696230 0.016686 0.439137 1\n Mn Mn72 1 0.035993 0.035993 0.425974 1\n Mn Mn73 1 0.535993 0.535993 0.300974 1\n Mn Mn74 1 0.820454 0.107559 0.390086 1\n Mn Mn75 1 0.516686 0.196230 0.314137 1\n Mn Mn76 1 0.016686 0.696230 0.439137 1\n Mn Mn77 1 0.696230 0.016686 0.341035 1\n Mn Mn78 1 0.196230 0.516686 0.466035 1\n Mn Mn79 1 0.839745 0.447339 0.305143 1\n Mn Mn80 1 0.339745 0.947339 0.430143 1\n Mn Mn81 1 0.035993 0.035993 0.354198 1\n Mn Mn82 1 0.535993 0.535993 0.479198 1\n Mn Mn83 1 0.107559 0.820454 0.390086 1\n Mn Mn84 1 0.447339 0.839745 0.475029 1\n Mn Mn85 1 0.947339 0.339745 0.350029 1\n Mn Mn86 1 0.016686 0.696230 0.341035 1\n Mn Mn87 1 0.516686 0.196230 0.466035 1\n Mn Mn88 1 0.725259 0.096634 0.490925 1\n Mn Mn89 1 0.225259 0.596634 0.365925 1\n Mn Mn90 1 0.096634 0.725259 0.289248 1\n Mn Mn91 1 0.596634 0.225259 0.414248 1\n Mn Mn92 1 0.685700 0.492408 0.436508 1\n Mn Mn93 1 0.185700 0.992408 0.311508 1\n Mn Mn94 1 0.782361 0.782361 0.367819 1\n Mn Mn95 1 0.282361 0.282361 0.492819 1\n Mn Mn96 1 0.306706 0.128572 0.390086 1\n Mn Mn97 1 0.492408 0.685700 0.436508 1\n Mn Mn98 1 0.992408 0.185700 0.311508 1\n Mn Mn99 1 0.685700 0.492408 0.343664 1\n Mn Mn100 1 0.185700 0.992408 0.468664 1\n Mn Mn101 1 0.096634 0.725259 0.490925 1\n Mn Mn102 1 0.596634 0.225259 0.365925 1\n Mn Mn103 1 0.782361 0.782361 0.412353 1\n Mn Mn104 1 0.282361 0.282361 0.287353 1\n Mn Mn105 1 0.128572 0.306706 0.390086 1\n Mn Mn106 1 0.725259 0.096634 0.289248 1\n Mn Mn107 1 0.225259 0.596634 0.414248 1\n Mn Mn108 1 0.492408 0.685700 0.343664 1\n Mn Mn109 1 0.992408 0.185700 0.468664 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Mn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.44420775\n_cell_length_b 7.44420775\n_cell_length_c 48.62263369\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.46212093\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn\n_chemical_formula_sum Mn109\n_cell_volume 2540.52555071\n_cell_formula_units_Z 109\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.502198 0.502198 0.639313 1\n Mn Mn2 1 0.000340 0.000340 0.515086 1\n Mn Mn3 1 0.365354 0.001441 0.515086 1\n Mn Mn4 1 0.864439 0.500923 0.639315 1\n Mn Mn5 1 0.001441 0.365354 0.515086 1\n Mn Mn6 1 0.500923 0.864439 0.639315 1\n Mn Mn7 1 0.319347 0.319347 0.594389 1\n Mn Mn8 1 0.810384 0.810384 0.718042 1\n Mn Mn9 1 0.319656 0.319656 0.685408 1\n Mn Mn10 1 0.819876 0.819876 0.560330 1\n Mn Mn11 1 0.446327 0.841861 0.554743 1\n Mn Mn12 1 0.947129 0.342544 0.678885 1\n Mn Mn13 1 0.849321 0.425510 0.722874 1\n Mn Mn14 1 0.342386 0.947089 0.599781 1\n Mn Mn15 1 0.198123 0.516791 0.564088 1\n Mn Mn16 1 0.692662 0.014926 0.688351 1\n Mn Mn17 1 0.037876 0.037876 0.675521 1\n Mn Mn18 1 0.539110 0.539110 0.550624 1\n Mn Mn19 1 0.319655 0.606985 0.515086 1\n Mn Mn20 1 0.820583 0.108576 0.639364 1\n Mn Mn21 1 0.516791 0.198123 0.564088 1\n Mn Mn22 1 0.014926 0.692662 0.688351 1\n Mn Mn23 1 0.697959 0.016487 0.590463 1\n Mn Mn24 1 0.208117 0.531196 0.715337 1\n Mn Mn25 1 0.841861 0.446327 0.554743 1\n Mn Mn26 1 0.342544 0.947129 0.678885 1\n Mn Mn27 1 0.039778 0.039778 0.604066 1\n Mn Mn28 1 0.550643 0.550643 0.726257 1\n Mn Mn29 1 0.606985 0.319655 0.515086 1\n Mn Mn30 1 0.108576 0.820583 0.639364 1\n Mn Mn31 1 0.425510 0.849321 0.722874 1\n Mn Mn32 1 0.947089 0.342386 0.599781 1\n Mn Mn33 1 0.016487 0.697959 0.590463 1\n Mn Mn34 1 0.531196 0.208117 0.715337 1\n Mn Mn35 1 0.713792 0.045826 0.737811 1\n Mn Mn36 1 0.227299 0.596816 0.615526 1\n Mn Mn37 1 0.096882 0.726877 0.539028 1\n Mn Mn38 1 0.597117 0.227044 0.663576 1\n Mn Mn39 1 0.687879 0.494401 0.685723 1\n Mn Mn40 1 0.185919 0.993831 0.561120 1\n Mn Mn41 1 0.783005 0.783005 0.617424 1\n Mn Mn42 1 0.281268 0.281268 0.736326 1\n Mn Mn43 1 0.808802 0.631217 0.515086 1\n Mn Mn44 1 0.309947 0.132533 0.639811 1\n Mn Mn45 1 0.494401 0.687879 0.685723 1\n Mn Mn46 1 0.993831 0.185919 0.561120 1\n Mn Mn47 1 0.685986 0.494156 0.593382 1\n Mn Mn48 1 0.187737 0.984944 0.718204 1\n Mn Mn49 1 0.045826 0.713792 0.737811 1\n Mn Mn50 1 0.596816 0.227299 0.615526 1\n Mn Mn51 1 0.782732 0.782732 0.661780 1\n Mn Mn52 1 0.282192 0.282192 0.537278 1\n Mn Mn53 1 0.631217 0.808802 0.515086 1\n Mn Mn54 1 0.132533 0.309947 0.639811 1\n Mn Mn55 1 0.726877 0.096882 0.539028 1\n Mn Mn56 1 0.227044 0.597117 0.663576 1\n Mn Mn57 1 0.494156 0.685986 0.593382 1\n Mn Mn58 1 0.984944 0.187737 0.718204 1\n Mn Mn59 1 0.502198 0.502198 0.390859 1\n Mn Mn60 1 0.864439 0.500923 0.390857 1\n Mn Mn61 1 0.500923 0.864439 0.390857 1\n Mn Mn62 1 0.319656 0.319656 0.344764 1\n Mn Mn63 1 0.819876 0.819876 0.469842 1\n Mn Mn64 1 0.319347 0.319347 0.435783 1\n Mn Mn65 1 0.810384 0.810384 0.312130 1\n Mn Mn66 1 0.425510 0.849321 0.307298 1\n Mn Mn67 1 0.947089 0.342386 0.430391 1\n Mn Mn68 1 0.841861 0.446327 0.475429 1\n Mn Mn69 1 0.342544 0.947129 0.351287 1\n Mn Mn70 1 0.208117 0.531196 0.314835 1\n Mn Mn71 1 0.697959 0.016487 0.439709 1\n Mn Mn72 1 0.039778 0.039778 0.426106 1\n Mn Mn73 1 0.550643 0.550643 0.303915 1\n Mn Mn74 1 0.820583 0.108576 0.390808 1\n Mn Mn75 1 0.531196 0.208117 0.314835 1\n Mn Mn76 1 0.016487 0.697959 0.439709 1\n Mn Mn77 1 0.692662 0.014926 0.341821 1\n Mn Mn78 1 0.198123 0.516791 0.466084 1\n Mn Mn79 1 0.849321 0.425510 0.307298 1\n Mn Mn80 1 0.342386 0.947089 0.430391 1\n Mn Mn81 1 0.037876 0.037876 0.354651 1\n Mn Mn82 1 0.539110 0.539110 0.479548 1\n Mn Mn83 1 0.108576 0.820583 0.390808 1\n Mn Mn84 1 0.446327 0.841861 0.475429 1\n Mn Mn85 1 0.947129 0.342544 0.351287 1\n Mn Mn86 1 0.014926 0.692662 0.341821 1\n Mn Mn87 1 0.516791 0.198123 0.466084 1\n Mn Mn88 1 0.726877 0.096882 0.491145 1\n Mn Mn89 1 0.227044 0.597117 0.366597 1\n Mn Mn90 1 0.045826 0.713792 0.292362 1\n Mn Mn91 1 0.596816 0.227299 0.414647 1\n Mn Mn92 1 0.685986 0.494156 0.436790 1\n Mn Mn93 1 0.187737 0.984944 0.311968 1\n Mn Mn94 1 0.782732 0.782732 0.368392 1\n Mn Mn95 1 0.282192 0.282192 0.492894 1\n Mn Mn96 1 0.309947 0.132533 0.390361 1\n Mn Mn97 1 0.494156 0.685986 0.436790 1\n Mn Mn98 1 0.984944 0.187737 0.311968 1\n Mn Mn99 1 0.687879 0.494401 0.344449 1\n Mn Mn100 1 0.185919 0.993831 0.469052 1\n Mn Mn101 1 0.096882 0.726877 0.491145 1\n Mn Mn102 1 0.597117 0.227044 0.366597 1\n Mn Mn103 1 0.783005 0.783005 0.412748 1\n Mn Mn104 1 0.281268 0.281268 0.293846 1\n Mn Mn105 1 0.132533 0.309947 0.390361 1\n Mn Mn106 1 0.713792 0.045826 0.292362 1\n Mn Mn107 1 0.227299 0.596816 0.414647 1\n Mn Mn108 1 0.494401 0.687879 0.344449 1\n Mn Mn109 1 0.993831 0.185919 0.469052 1\n", "surface_energy": 3.4787681452465775, "surface_energy_EV_PER_ANG2": 0.2171276394935261, "tasks": { "OUC": 1507, "slab": 2756 } }, { "area_fraction": 0.12401377505918593, "initial_structure": "# generated using pymatgen\ndata_Mn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.18204411\n_cell_length_b 12.18204411\n_cell_length_c 29.84149124\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn\n_chemical_formula_sum Mn174\n_cell_volume 3835.23066481\n_cell_formula_units_Z 174\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.333334 0.666667 0.169889 1\n Mn Mn2 1 0.000000 0.000000 0.003223 1\n Mn Mn3 1 0.666666 0.333333 0.336556 1\n Mn Mn4 1 0.909684 0.454842 0.366929 1\n Mn Mn5 1 0.576352 0.788176 0.200263 1\n Mn Mn6 1 0.243018 0.121509 0.033596 1\n Mn Mn7 1 0.545158 0.454842 0.366929 1\n Mn Mn8 1 0.211825 0.788176 0.200263 1\n Mn Mn9 1 0.878491 0.121509 0.033596 1\n Mn Mn10 1 0.333334 0.666667 0.078754 1\n Mn Mn11 1 0.000000 0.000000 0.412088 1\n Mn Mn12 1 0.666666 0.333333 0.245421 1\n Mn Mn13 1 0.545158 0.090316 0.366929 1\n Mn Mn14 1 0.211825 0.423649 0.200263 1\n Mn Mn15 1 0.878491 0.756982 0.033596 1\n Mn Mn16 1 0.632194 0.655178 0.497479 1\n Mn Mn17 1 0.298860 0.988511 0.330813 1\n Mn Mn18 1 0.965527 0.321845 0.164146 1\n Mn Mn19 1 0.463585 0.536414 0.306868 1\n Mn Mn20 1 0.130253 0.869748 0.140201 1\n Mn Mn21 1 0.796919 0.203081 0.473534 1\n Mn Mn22 1 0.226059 0.773942 0.044407 1\n Mn Mn23 1 0.892725 0.107275 0.377741 1\n Mn Mn24 1 0.559392 0.440608 0.211074 1\n Mn Mn25 1 0.463585 0.927172 0.306868 1\n Mn Mn26 1 0.130253 0.260506 0.140201 1\n Mn Mn27 1 0.796919 0.593839 0.473534 1\n Mn Mn28 1 0.344823 0.977016 0.497479 1\n Mn Mn29 1 0.011489 0.310349 0.330813 1\n Mn Mn30 1 0.678155 0.643682 0.164146 1\n Mn Mn31 1 0.547884 0.773942 0.044407 1\n Mn Mn32 1 0.214550 0.107275 0.377741 1\n Mn Mn33 1 0.881216 0.440608 0.211074 1\n Mn Mn34 1 0.022985 0.367807 0.497479 1\n Mn Mn35 1 0.689651 0.701140 0.330813 1\n Mn Mn36 1 0.356318 0.034473 0.164146 1\n Mn Mn37 1 0.022985 0.655178 0.497479 1\n Mn Mn38 1 0.689651 0.988511 0.330813 1\n Mn Mn39 1 0.356318 0.321845 0.164146 1\n Mn Mn40 1 0.226059 0.452117 0.044407 1\n Mn Mn41 1 0.892725 0.785450 0.377741 1\n Mn Mn42 1 0.559392 0.118784 0.211074 1\n Mn Mn43 1 0.632194 0.977016 0.497479 1\n Mn Mn44 1 0.298860 0.310349 0.330813 1\n Mn Mn45 1 0.965527 0.643682 0.164146 1\n Mn Mn46 1 0.072828 0.536414 0.306868 1\n Mn Mn47 1 0.739495 0.869748 0.140201 1\n Mn Mn48 1 0.406162 0.203081 0.473534 1\n Mn Mn49 1 0.344823 0.367807 0.497479 1\n Mn Mn50 1 0.011489 0.701140 0.330813 1\n Mn Mn51 1 0.678155 0.034473 0.164146 1\n Mn Mn52 1 0.816527 0.005331 0.456022 1\n Mn Mn53 1 0.483194 0.338664 0.289355 1\n Mn Mn54 1 0.149861 0.671998 0.122689 1\n Mn Mn55 1 0.124091 0.875909 0.020736 1\n Mn Mn56 1 0.790757 0.209242 0.354070 1\n Mn Mn57 1 0.457424 0.542576 0.187403 1\n Mn Mn58 1 0.398047 0.601953 0.246777 1\n Mn Mn59 1 0.064714 0.935286 0.080110 1\n Mn Mn60 1 0.731380 0.268619 0.413444 1\n Mn Mn61 1 0.124091 0.248182 0.020736 1\n Mn Mn62 1 0.790757 0.581515 0.354070 1\n Mn Mn63 1 0.457424 0.914848 0.187403 1\n Mn Mn64 1 0.994669 0.811196 0.456022 1\n Mn Mn65 1 0.661336 0.144530 0.289355 1\n Mn Mn66 1 0.328002 0.477863 0.122689 1\n Mn Mn67 1 0.203906 0.601953 0.246777 1\n Mn Mn68 1 0.870572 0.935286 0.080110 1\n Mn Mn69 1 0.537238 0.268619 0.413444 1\n Mn Mn70 1 0.188804 0.183473 0.456022 1\n Mn Mn71 1 0.855470 0.516806 0.289355 1\n Mn Mn72 1 0.522137 0.850139 0.122689 1\n Mn Mn73 1 0.188804 0.005331 0.456022 1\n Mn Mn74 1 0.855470 0.338664 0.289355 1\n Mn Mn75 1 0.522137 0.671998 0.122689 1\n Mn Mn76 1 0.398047 0.796094 0.246777 1\n Mn Mn77 1 0.064714 0.129428 0.080110 1\n Mn Mn78 1 0.731380 0.462761 0.413444 1\n Mn Mn79 1 0.816527 0.811196 0.456022 1\n Mn Mn80 1 0.483194 0.144530 0.289355 1\n Mn Mn81 1 0.149861 0.477863 0.122689 1\n Mn Mn82 1 0.751818 0.875909 0.020736 1\n Mn Mn83 1 0.418484 0.209242 0.354070 1\n Mn Mn84 1 0.085152 0.542576 0.187403 1\n Mn Mn85 1 0.994669 0.183473 0.456022 1\n Mn Mn86 1 0.661336 0.516806 0.289355 1\n Mn Mn87 1 0.328002 0.850139 0.122689 1\n Mn Mn88 1 0.333334 0.666667 0.419889 1\n Mn Mn89 1 0.000000 0.000000 0.253223 1\n Mn Mn90 1 0.666666 0.333333 0.086556 1\n Mn Mn91 1 0.576352 0.788176 0.450263 1\n Mn Mn92 1 0.243018 0.121509 0.283596 1\n Mn Mn93 1 0.909684 0.454842 0.116929 1\n Mn Mn94 1 0.211825 0.788176 0.450263 1\n Mn Mn95 1 0.878491 0.121509 0.283596 1\n Mn Mn96 1 0.545158 0.454842 0.116929 1\n Mn Mn97 1 0.333334 0.666667 0.328754 1\n Mn Mn98 1 0.000000 0.000000 0.162088 1\n Mn Mn99 1 0.666666 0.333333 0.495421 1\n Mn Mn100 1 0.211825 0.423649 0.450263 1\n Mn Mn101 1 0.878491 0.756982 0.283596 1\n Mn Mn102 1 0.545158 0.090316 0.116929 1\n Mn Mn103 1 0.965527 0.321845 0.414146 1\n Mn Mn104 1 0.632194 0.655178 0.247479 1\n Mn Mn105 1 0.298860 0.988511 0.080813 1\n Mn Mn106 1 0.130253 0.869748 0.390201 1\n Mn Mn107 1 0.796919 0.203081 0.223534 1\n Mn Mn108 1 0.463585 0.536414 0.056868 1\n Mn Mn109 1 0.226059 0.773942 0.294407 1\n Mn Mn110 1 0.892725 0.107275 0.127741 1\n Mn Mn111 1 0.559392 0.440608 0.461074 1\n Mn Mn112 1 0.130253 0.260506 0.390201 1\n Mn Mn113 1 0.796919 0.593839 0.223534 1\n Mn Mn114 1 0.463585 0.927172 0.056868 1\n Mn Mn115 1 0.678155 0.643682 0.414146 1\n Mn Mn116 1 0.344823 0.977016 0.247479 1\n Mn Mn117 1 0.011489 0.310349 0.080813 1\n Mn Mn118 1 0.547884 0.773942 0.294407 1\n Mn Mn119 1 0.214550 0.107275 0.127741 1\n Mn Mn120 1 0.881216 0.440608 0.461074 1\n Mn Mn121 1 0.356318 0.034473 0.414146 1\n Mn Mn122 1 0.022985 0.367807 0.247479 1\n Mn Mn123 1 0.689651 0.701140 0.080813 1\n Mn Mn124 1 0.356318 0.321845 0.414146 1\n Mn Mn125 1 0.022985 0.655178 0.247479 1\n Mn Mn126 1 0.689651 0.988511 0.080813 1\n Mn Mn127 1 0.226059 0.452117 0.294407 1\n Mn Mn128 1 0.892725 0.785450 0.127741 1\n Mn Mn129 1 0.559392 0.118784 0.461074 1\n Mn Mn130 1 0.965527 0.643682 0.414146 1\n Mn Mn131 1 0.632194 0.977016 0.247479 1\n Mn Mn132 1 0.298860 0.310349 0.080813 1\n Mn Mn133 1 0.739495 0.869748 0.390201 1\n Mn Mn134 1 0.406162 0.203081 0.223534 1\n Mn Mn135 1 0.072828 0.536414 0.056868 1\n Mn Mn136 1 0.678155 0.034473 0.414146 1\n Mn Mn137 1 0.344823 0.367807 0.247479 1\n Mn Mn138 1 0.011489 0.701140 0.080813 1\n Mn Mn139 1 0.149861 0.671998 0.372689 1\n Mn Mn140 1 0.816527 0.005331 0.206022 1\n Mn Mn141 1 0.483194 0.338664 0.039355 1\n Mn Mn142 1 0.457424 0.542576 0.437403 1\n Mn Mn143 1 0.124091 0.875909 0.270736 1\n Mn Mn144 1 0.790757 0.209242 0.104070 1\n Mn Mn145 1 0.398047 0.601953 0.496777 1\n Mn Mn146 1 0.064714 0.935286 0.330110 1\n Mn Mn147 1 0.731380 0.268619 0.163444 1\n Mn Mn148 1 0.457424 0.914848 0.437403 1\n Mn Mn149 1 0.124091 0.248182 0.270736 1\n Mn Mn150 1 0.790757 0.581515 0.104070 1\n Mn Mn151 1 0.328002 0.477863 0.372689 1\n Mn Mn152 1 0.994669 0.811196 0.206022 1\n Mn Mn153 1 0.661336 0.144530 0.039355 1\n Mn Mn154 1 0.203906 0.601953 0.496777 1\n Mn Mn155 1 0.870572 0.935286 0.330110 1\n Mn Mn156 1 0.537238 0.268619 0.163444 1\n Mn Mn157 1 0.522137 0.850139 0.372689 1\n Mn Mn158 1 0.188804 0.183473 0.206022 1\n Mn Mn159 1 0.855470 0.516806 0.039355 1\n Mn Mn160 1 0.522137 0.671998 0.372689 1\n Mn Mn161 1 0.188804 0.005331 0.206022 1\n Mn Mn162 1 0.855470 0.338664 0.039355 1\n Mn Mn163 1 0.398047 0.796094 0.496777 1\n Mn Mn164 1 0.064714 0.129428 0.330110 1\n Mn Mn165 1 0.731380 0.462761 0.163444 1\n Mn Mn166 1 0.149861 0.477863 0.372689 1\n Mn Mn167 1 0.816527 0.811196 0.206022 1\n Mn Mn168 1 0.483194 0.144530 0.039355 1\n Mn Mn169 1 0.085152 0.542576 0.437403 1\n Mn Mn170 1 0.751818 0.875909 0.270736 1\n Mn Mn171 1 0.418484 0.209242 0.104070 1\n Mn Mn172 1 0.328002 0.850139 0.372689 1\n Mn Mn173 1 0.994669 0.183473 0.206022 1\n Mn Mn174 1 0.661336 0.516806 0.039355 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Mn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.18204411\n_cell_length_b 12.18204411\n_cell_length_c 29.84149124\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn\n_chemical_formula_sum Mn174\n_cell_volume 3835.23066481\n_cell_formula_units_Z 174\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.333334 0.666667 0.170436 1\n Mn Mn2 1 0.000000 0.000000 0.018190 1\n Mn Mn3 1 0.666666 0.333333 0.335051 1\n Mn Mn4 1 0.905963 0.452982 0.365858 1\n Mn Mn5 1 0.575307 0.787654 0.201766 1\n Mn Mn6 1 0.227174 0.113587 0.041143 1\n Mn Mn7 1 0.547018 0.452982 0.365858 1\n Mn Mn8 1 0.212347 0.787654 0.201766 1\n Mn Mn9 1 0.886413 0.113587 0.041143 1\n Mn Mn10 1 0.333334 0.666667 0.082840 1\n Mn Mn11 1 -0.000000 -0.000000 0.411807 1\n Mn Mn12 1 0.666666 0.333333 0.245855 1\n Mn Mn13 1 0.547018 0.094037 0.365858 1\n Mn Mn14 1 0.212347 0.424694 0.201766 1\n Mn Mn15 1 0.886413 0.772826 0.041143 1\n Mn Mn16 1 0.618372 0.633905 0.487725 1\n Mn Mn17 1 0.296686 0.989462 0.329879 1\n Mn Mn18 1 0.965630 0.323289 0.163928 1\n Mn Mn19 1 0.465064 0.534935 0.307133 1\n Mn Mn20 1 0.131790 0.868211 0.142903 1\n Mn Mn21 1 0.800780 0.199220 0.473063 1\n Mn Mn22 1 0.227244 0.772757 0.052568 1\n Mn Mn23 1 0.894407 0.105593 0.379558 1\n Mn Mn24 1 0.560962 0.439038 0.210834 1\n Mn Mn25 1 0.465064 0.930130 0.307133 1\n Mn Mn26 1 0.131790 0.263580 0.142903 1\n Mn Mn27 1 0.800780 0.601562 0.473063 1\n Mn Mn28 1 0.366096 0.984467 0.487725 1\n Mn Mn29 1 0.010538 0.307224 0.329879 1\n Mn Mn30 1 0.676711 0.642341 0.163928 1\n Mn Mn31 1 0.545515 0.772757 0.052568 1\n Mn Mn32 1 0.211186 0.105593 0.379558 1\n Mn Mn33 1 0.878075 0.439038 0.210834 1\n Mn Mn34 1 0.015534 0.381629 0.487725 1\n Mn Mn35 1 0.692776 0.703314 0.329879 1\n Mn Mn36 1 0.357659 0.034370 0.163928 1\n Mn Mn37 1 0.015534 0.633905 0.487725 1\n Mn Mn38 1 0.692776 0.989462 0.329879 1\n Mn Mn39 1 0.357659 0.323289 0.163928 1\n Mn Mn40 1 0.227244 0.454486 0.052568 1\n Mn Mn41 1 0.894407 0.788814 0.379558 1\n Mn Mn42 1 0.560962 0.121925 0.210834 1\n Mn Mn43 1 0.618372 0.984467 0.487725 1\n Mn Mn44 1 0.296686 0.307224 0.329879 1\n Mn Mn45 1 0.965630 0.642341 0.163928 1\n Mn Mn46 1 0.069870 0.534935 0.307133 1\n Mn Mn47 1 0.736421 0.868211 0.142903 1\n Mn Mn48 1 0.398439 0.199220 0.473063 1\n Mn Mn49 1 0.366096 0.381629 0.487725 1\n Mn Mn50 1 0.010538 0.703314 0.329879 1\n Mn Mn51 1 0.676711 0.034370 0.163928 1\n Mn Mn52 1 0.816150 0.002217 0.455841 1\n Mn Mn53 1 0.483871 0.338455 0.288901 1\n Mn Mn54 1 0.149483 0.670209 0.125086 1\n Mn Mn55 1 0.124870 0.875130 0.024496 1\n Mn Mn56 1 0.791215 0.208784 0.351622 1\n Mn Mn57 1 0.457264 0.542736 0.188767 1\n Mn Mn58 1 0.397289 0.602711 0.247155 1\n Mn Mn59 1 0.065425 0.934575 0.084083 1\n Mn Mn60 1 0.732143 0.267856 0.410850 1\n Mn Mn61 1 0.124870 0.249739 0.024496 1\n Mn Mn62 1 0.791215 0.582432 0.351622 1\n Mn Mn63 1 0.457264 0.914527 0.188767 1\n Mn Mn64 1 0.997783 0.813933 0.455841 1\n Mn Mn65 1 0.661545 0.145417 0.288901 1\n Mn Mn66 1 0.329791 0.479274 0.125086 1\n Mn Mn67 1 0.205422 0.602711 0.247155 1\n Mn Mn68 1 0.869150 0.934575 0.084083 1\n Mn Mn69 1 0.535712 0.267856 0.410850 1\n Mn Mn70 1 0.186067 0.183850 0.455841 1\n Mn Mn71 1 0.854583 0.516129 0.288901 1\n Mn Mn72 1 0.520726 0.850517 0.125086 1\n Mn Mn73 1 0.186067 0.002217 0.455841 1\n Mn Mn74 1 0.854583 0.338455 0.288901 1\n Mn Mn75 1 0.520726 0.670209 0.125086 1\n Mn Mn76 1 0.397289 0.794578 0.247155 1\n Mn Mn77 1 0.065425 0.130850 0.084083 1\n Mn Mn78 1 0.732143 0.464287 0.410850 1\n Mn Mn79 1 0.816150 0.813933 0.455841 1\n Mn Mn80 1 0.483871 0.145417 0.288901 1\n Mn Mn81 1 0.149483 0.479274 0.125086 1\n Mn Mn82 1 0.750261 0.875130 0.024496 1\n Mn Mn83 1 0.417567 0.208784 0.351622 1\n Mn Mn84 1 0.085473 0.542736 0.188767 1\n Mn Mn85 1 0.997783 0.183850 0.455841 1\n Mn Mn86 1 0.661545 0.516129 0.288901 1\n Mn Mn87 1 0.329791 0.850517 0.125086 1\n Mn Mn88 1 0.333334 0.666667 0.421514 1\n Mn Mn89 1 -0.000000 -0.000000 0.253891 1\n Mn Mn90 1 0.666666 0.333333 0.083264 1\n Mn Mn91 1 0.579645 0.789823 0.451522 1\n Mn Mn92 1 0.241538 0.120769 0.283509 1\n Mn Mn93 1 0.914243 0.457122 0.114232 1\n Mn Mn94 1 0.210178 0.789823 0.451522 1\n Mn Mn95 1 0.879231 0.120769 0.283509 1\n Mn Mn96 1 0.542878 0.457122 0.114232 1\n Mn Mn97 1 0.333334 0.666667 0.328888 1\n Mn Mn98 1 0.000000 0.000000 0.165081 1\n Mn Mn99 1 0.666666 0.333333 0.482405 1\n Mn Mn100 1 0.210178 0.420356 0.451522 1\n Mn Mn101 1 0.879231 0.758462 0.283509 1\n Mn Mn102 1 0.542878 0.085757 0.114232 1\n Mn Mn103 1 0.961469 0.319441 0.412500 1\n Mn Mn104 1 0.630784 0.655387 0.246721 1\n Mn Mn105 1 0.296805 0.985607 0.078639 1\n Mn Mn106 1 0.131078 0.868923 0.390171 1\n Mn Mn107 1 0.798050 0.201950 0.223388 1\n Mn Mn108 1 0.455699 0.544300 0.059103 1\n Mn Mn109 1 0.226708 0.773293 0.294419 1\n Mn Mn110 1 0.891683 0.108317 0.130912 1\n Mn Mn111 1 0.562039 0.437961 0.459566 1\n Mn Mn112 1 0.131078 0.262156 0.390171 1\n Mn Mn113 1 0.798050 0.596101 0.223388 1\n Mn Mn114 1 0.455699 0.911399 0.059103 1\n Mn Mn115 1 0.680559 0.642028 0.412500 1\n Mn Mn116 1 0.344614 0.975396 0.246721 1\n Mn Mn117 1 0.014393 0.311198 0.078639 1\n Mn Mn118 1 0.546586 0.773293 0.294419 1\n Mn Mn119 1 0.216635 0.108317 0.130912 1\n Mn Mn120 1 0.875922 0.437961 0.459566 1\n Mn Mn121 1 0.357972 0.038531 0.412500 1\n Mn Mn122 1 0.024605 0.369217 0.246721 1\n Mn Mn123 1 0.688802 0.703195 0.078639 1\n Mn Mn124 1 0.357972 0.319441 0.412500 1\n Mn Mn125 1 0.024605 0.655387 0.246721 1\n Mn Mn126 1 0.688802 0.985607 0.078639 1\n Mn Mn127 1 0.226708 0.453415 0.294419 1\n Mn Mn128 1 0.891683 0.783365 0.130912 1\n Mn Mn129 1 0.562039 0.124078 0.459566 1\n Mn Mn130 1 0.961469 0.642028 0.412500 1\n Mn Mn131 1 0.630784 0.975396 0.246721 1\n Mn Mn132 1 0.296805 0.311198 0.078639 1\n Mn Mn133 1 0.737845 0.868923 0.390171 1\n Mn Mn134 1 0.403900 0.201950 0.223388 1\n Mn Mn135 1 0.088601 0.544300 0.059103 1\n Mn Mn136 1 0.680559 0.038531 0.412500 1\n Mn Mn137 1 0.344614 0.369217 0.246721 1\n Mn Mn138 1 0.014393 0.703195 0.078639 1\n Mn Mn139 1 0.151172 0.673396 0.371298 1\n Mn Mn140 1 0.817061 0.005155 0.207020 1\n Mn Mn141 1 0.474606 0.336250 0.043533 1\n Mn Mn142 1 0.455084 0.544916 0.433263 1\n Mn Mn143 1 0.123398 0.876602 0.270629 1\n Mn Mn144 1 0.790492 0.209507 0.104293 1\n Mn Mn145 1 0.397219 0.602781 0.492582 1\n Mn Mn146 1 0.063843 0.936157 0.329768 1\n Mn Mn147 1 0.730362 0.269637 0.162574 1\n Mn Mn148 1 0.455084 0.910168 0.433263 1\n Mn Mn149 1 0.123398 0.246796 0.270629 1\n Mn Mn150 1 0.790492 0.580984 0.104293 1\n Mn Mn151 1 0.326604 0.477776 0.371298 1\n Mn Mn152 1 0.994845 0.811906 0.207020 1\n Mn Mn153 1 0.663750 0.138356 0.043533 1\n Mn Mn154 1 0.205562 0.602781 0.492582 1\n Mn Mn155 1 0.872315 0.936157 0.329768 1\n Mn Mn156 1 0.539275 0.269637 0.162574 1\n Mn Mn157 1 0.522224 0.848828 0.371298 1\n Mn Mn158 1 0.188094 0.182939 0.207020 1\n Mn Mn159 1 0.861644 0.525394 0.043533 1\n Mn Mn160 1 0.522224 0.673396 0.371298 1\n Mn Mn161 1 0.188094 0.005155 0.207020 1\n Mn Mn162 1 0.861644 0.336250 0.043533 1\n Mn Mn163 1 0.397219 0.794438 0.492582 1\n Mn Mn164 1 0.063843 0.127685 0.329768 1\n Mn Mn165 1 0.730362 0.460724 0.162574 1\n Mn Mn166 1 0.151172 0.477776 0.371298 1\n Mn Mn167 1 0.817061 0.811906 0.207020 1\n Mn Mn168 1 0.474606 0.138356 0.043533 1\n Mn Mn169 1 0.089832 0.544916 0.433263 1\n Mn Mn170 1 0.753204 0.876602 0.270629 1\n Mn Mn171 1 0.419015 0.209507 0.104293 1\n Mn Mn172 1 0.326604 0.848828 0.371298 1\n Mn Mn173 1 0.994845 0.182939 0.207020 1\n Mn Mn174 1 0.663750 0.525394 0.043533 1\n", "surface_energy": 3.7463671878785445, "surface_energy_EV_PER_ANG2": 0.23382985879399865, "tasks": { "OUC": 1648, "slab": 2770 } }, { "area_fraction": 0.3153255911919335, "initial_structure": "# generated using pymatgen\ndata_Mn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.59641500\n_cell_length_b 8.59641500\n_cell_length_c 34.38566000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn\n_chemical_formula_sum Mn115\n_cell_volume 2541.04356697\n_cell_formula_units_Z 115\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.000000 0.000000 0.377155 1\n Mn Mn2 1 0.818578 0.181422 0.422511 1\n Mn Mn3 1 0.181422 0.818578 0.422511 1\n Mn Mn4 1 0.318578 0.318578 0.456800 1\n Mn Mn5 1 0.181422 0.181422 0.331800 1\n Mn Mn6 1 0.856412 0.464049 0.413052 1\n Mn Mn7 1 0.143588 0.535951 0.413052 1\n Mn Mn8 1 0.356412 0.035951 0.466258 1\n Mn Mn9 1 0.143588 0.143588 0.261143 1\n Mn Mn10 1 0.143588 0.856412 0.493167 1\n Mn Mn11 1 0.035951 0.356412 0.466258 1\n Mn Mn12 1 0.464049 0.143588 0.341258 1\n Mn Mn13 1 0.464049 0.856412 0.413052 1\n Mn Mn14 1 0.356412 0.356412 0.386143 1\n Mn Mn15 1 0.856412 0.143588 0.493167 1\n Mn Mn16 1 0.535951 0.143588 0.413052 1\n Mn Mn17 1 0.143588 0.464049 0.341258 1\n Mn Mn18 1 0.089050 0.717652 0.354893 1\n Mn Mn19 1 0.410950 0.782348 0.479893 1\n Mn Mn20 1 0.089050 0.282348 0.399418 1\n Mn Mn21 1 0.410950 0.410950 0.322742 1\n Mn Mn22 1 0.910950 0.089050 0.306568 1\n Mn Mn23 1 0.282348 0.089050 0.399418 1\n Mn Mn24 1 0.717652 0.910950 0.399418 1\n Mn Mn25 1 0.717652 0.089050 0.354893 1\n Mn Mn26 1 0.089050 0.089050 0.447742 1\n Mn Mn27 1 0.089050 0.910950 0.306568 1\n Mn Mn28 1 0.782348 0.410950 0.479893 1\n Mn Mn29 1 0.910950 0.717652 0.399418 1\n Mn Mn30 1 0.318578 0.681422 0.297511 1\n Mn Mn31 1 0.681422 0.318578 0.297511 1\n Mn Mn32 1 0.818578 0.818578 0.331800 1\n Mn Mn33 1 0.681422 0.681422 0.456800 1\n Mn Mn34 1 0.356412 0.964049 0.288052 1\n Mn Mn35 1 0.643588 0.035951 0.288052 1\n Mn Mn36 1 0.856412 0.535951 0.341258 1\n Mn Mn37 1 0.643588 0.643588 0.386143 1\n Mn Mn38 1 0.643588 0.356412 0.368167 1\n Mn Mn39 1 0.535951 0.856412 0.341258 1\n Mn Mn40 1 0.964049 0.643588 0.466258 1\n Mn Mn41 1 0.964049 0.356412 0.288052 1\n Mn Mn42 1 0.856412 0.856412 0.261143 1\n Mn Mn43 1 0.356412 0.643588 0.368167 1\n Mn Mn44 1 0.035951 0.643588 0.288052 1\n Mn Mn45 1 0.643588 0.964049 0.466258 1\n Mn Mn46 1 0.589050 0.217652 0.479893 1\n Mn Mn47 1 0.910950 0.282348 0.354893 1\n Mn Mn48 1 0.589050 0.782348 0.274418 1\n Mn Mn49 1 0.910950 0.910950 0.447742 1\n Mn Mn50 1 0.410950 0.589050 0.431568 1\n Mn Mn51 1 0.782348 0.589050 0.274418 1\n Mn Mn52 1 0.217652 0.410950 0.274418 1\n Mn Mn53 1 0.217652 0.589050 0.479893 1\n Mn Mn54 1 0.589050 0.589050 0.322742 1\n Mn Mn55 1 0.589050 0.410950 0.431568 1\n Mn Mn56 1 0.282348 0.910950 0.354893 1\n Mn Mn57 1 0.410950 0.217652 0.274418 1\n Mn Mn58 1 0.000000 0.000000 0.627155 1\n Mn Mn59 1 0.818578 0.181422 0.672511 1\n Mn Mn60 1 0.181422 0.818578 0.672511 1\n Mn Mn61 1 0.318578 0.318578 0.706800 1\n Mn Mn62 1 0.181422 0.181422 0.581800 1\n Mn Mn63 1 0.856412 0.464049 0.663052 1\n Mn Mn64 1 0.143588 0.535951 0.663052 1\n Mn Mn65 1 0.356412 0.035951 0.716258 1\n Mn Mn66 1 0.143588 0.143588 0.511143 1\n Mn Mn67 1 0.143588 0.856412 0.743167 1\n Mn Mn68 1 0.035951 0.356412 0.716258 1\n Mn Mn69 1 0.464049 0.143588 0.591258 1\n Mn Mn70 1 0.464049 0.856412 0.663052 1\n Mn Mn71 1 0.356412 0.356412 0.636143 1\n Mn Mn72 1 0.856412 0.143588 0.743167 1\n Mn Mn73 1 0.535951 0.143588 0.663052 1\n Mn Mn74 1 0.143588 0.464049 0.591258 1\n Mn Mn75 1 0.089050 0.717652 0.604893 1\n Mn Mn76 1 0.410950 0.782348 0.729893 1\n Mn Mn77 1 0.089050 0.282348 0.649418 1\n Mn Mn78 1 0.410950 0.410950 0.572742 1\n Mn Mn79 1 0.910950 0.089050 0.556568 1\n Mn Mn80 1 0.282348 0.089050 0.649418 1\n Mn Mn81 1 0.717652 0.910950 0.649418 1\n Mn Mn82 1 0.717652 0.089050 0.604893 1\n Mn Mn83 1 0.089050 0.089050 0.697742 1\n Mn Mn84 1 0.089050 0.910950 0.556568 1\n Mn Mn85 1 0.782348 0.410950 0.729893 1\n Mn Mn86 1 0.910950 0.717652 0.649418 1\n Mn Mn87 1 0.500000 0.500000 0.502155 1\n Mn Mn88 1 0.318578 0.681422 0.547511 1\n Mn Mn89 1 0.681422 0.318578 0.547511 1\n Mn Mn90 1 0.818578 0.818578 0.581800 1\n Mn Mn91 1 0.681422 0.681422 0.706800 1\n Mn Mn92 1 0.356412 0.964049 0.538052 1\n Mn Mn93 1 0.643588 0.035951 0.538052 1\n Mn Mn94 1 0.856412 0.535951 0.591258 1\n Mn Mn95 1 0.643588 0.643588 0.636143 1\n Mn Mn96 1 0.643588 0.356412 0.618167 1\n Mn Mn97 1 0.535951 0.856412 0.591258 1\n Mn Mn98 1 0.964049 0.643588 0.716258 1\n Mn Mn99 1 0.964049 0.356412 0.538052 1\n Mn Mn100 1 0.856412 0.856412 0.511143 1\n Mn Mn101 1 0.356412 0.643588 0.618167 1\n Mn Mn102 1 0.035951 0.643588 0.538052 1\n Mn Mn103 1 0.643588 0.964049 0.716258 1\n Mn Mn104 1 0.589050 0.217652 0.729893 1\n Mn Mn105 1 0.910950 0.282348 0.604893 1\n Mn Mn106 1 0.589050 0.782348 0.524418 1\n Mn Mn107 1 0.910950 0.910950 0.697742 1\n Mn Mn108 1 0.410950 0.589050 0.681568 1\n Mn Mn109 1 0.782348 0.589050 0.524418 1\n Mn Mn110 1 0.217652 0.410950 0.524418 1\n Mn Mn111 1 0.217652 0.589050 0.729893 1\n Mn Mn112 1 0.589050 0.589050 0.572742 1\n Mn Mn113 1 0.589050 0.410950 0.681568 1\n Mn Mn114 1 0.282348 0.910950 0.604893 1\n Mn Mn115 1 0.410950 0.217652 0.524418 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Mn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.59641500\n_cell_length_b 8.59641500\n_cell_length_c 34.38566000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn\n_chemical_formula_sum Mn115\n_cell_volume 2541.04356697\n_cell_formula_units_Z 115\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.000000 0.000000 0.375083 1\n Mn Mn2 1 0.819394 0.180606 0.423236 1\n Mn Mn3 1 0.180606 0.819394 0.423236 1\n Mn Mn4 1 0.319307 0.319307 0.456810 1\n Mn Mn5 1 0.183024 0.183024 0.331118 1\n Mn Mn6 1 0.855005 0.460839 0.412969 1\n Mn Mn7 1 0.144995 0.539161 0.412969 1\n Mn Mn8 1 0.358271 0.037690 0.466028 1\n Mn Mn9 1 0.151677 0.151677 0.271631 1\n Mn Mn10 1 0.144105 0.855895 0.493185 1\n Mn Mn11 1 0.037690 0.358271 0.466028 1\n Mn Mn12 1 0.461820 0.141124 0.342657 1\n Mn Mn13 1 0.460839 0.855005 0.412969 1\n Mn Mn14 1 0.358288 0.358288 0.386617 1\n Mn Mn15 1 0.855895 0.144105 0.493185 1\n Mn Mn16 1 0.539161 0.144995 0.412969 1\n Mn Mn17 1 0.141124 0.461820 0.342657 1\n Mn Mn18 1 0.085547 0.722861 0.355714 1\n Mn Mn19 1 0.410796 0.781619 0.480007 1\n Mn Mn20 1 0.090446 0.281175 0.400748 1\n Mn Mn21 1 0.410963 0.410963 0.321368 1\n Mn Mn22 1 0.902477 0.097523 0.302984 1\n Mn Mn23 1 0.281175 0.090446 0.400748 1\n Mn Mn24 1 0.718825 0.909554 0.400748 1\n Mn Mn25 1 0.722861 0.085547 0.355714 1\n Mn Mn26 1 0.087578 0.087578 0.448044 1\n Mn Mn27 1 0.097523 0.902477 0.302984 1\n Mn Mn28 1 0.781619 0.410796 0.480007 1\n Mn Mn29 1 0.909554 0.718825 0.400748 1\n Mn Mn30 1 0.307490 0.692510 0.302093 1\n Mn Mn31 1 0.692510 0.307490 0.302093 1\n Mn Mn32 1 0.816976 0.816976 0.331118 1\n Mn Mn33 1 0.680693 0.680693 0.456810 1\n Mn Mn34 1 0.360620 0.971674 0.291414 1\n Mn Mn35 1 0.639380 0.028326 0.291414 1\n Mn Mn36 1 0.858876 0.538180 0.342657 1\n Mn Mn37 1 0.641712 0.641712 0.386617 1\n Mn Mn38 1 0.645535 0.354465 0.368391 1\n Mn Mn39 1 0.538180 0.858876 0.342657 1\n Mn Mn40 1 0.962310 0.641729 0.466028 1\n Mn Mn41 1 0.971674 0.360620 0.291414 1\n Mn Mn42 1 0.848323 0.848323 0.271631 1\n Mn Mn43 1 0.354465 0.645535 0.368391 1\n Mn Mn44 1 0.028326 0.639380 0.291414 1\n Mn Mn45 1 0.641729 0.962310 0.466028 1\n Mn Mn46 1 0.589204 0.218381 0.480007 1\n Mn Mn47 1 0.914453 0.277139 0.355714 1\n Mn Mn48 1 0.560179 0.778584 0.277546 1\n Mn Mn49 1 0.912422 0.912422 0.448044 1\n Mn Mn50 1 0.411432 0.588568 0.432414 1\n Mn Mn51 1 0.778584 0.560179 0.277546 1\n Mn Mn52 1 0.221416 0.439821 0.277546 1\n Mn Mn53 1 0.218381 0.589204 0.480007 1\n Mn Mn54 1 0.589037 0.589037 0.321368 1\n Mn Mn55 1 0.588568 0.411432 0.432414 1\n Mn Mn56 1 0.277139 0.914453 0.355714 1\n Mn Mn57 1 0.439821 0.221416 0.277546 1\n Mn Mn58 1 0.000000 0.000000 0.629227 1\n Mn Mn59 1 0.816976 0.183024 0.673193 1\n Mn Mn60 1 0.183024 0.816976 0.673193 1\n Mn Mn61 1 0.307490 0.307490 0.702218 1\n Mn Mn62 1 0.180606 0.180606 0.581075 1\n Mn Mn63 1 0.858876 0.461820 0.661653 1\n Mn Mn64 1 0.141124 0.538180 0.661653 1\n Mn Mn65 1 0.360620 0.028326 0.712896 1\n Mn Mn66 1 0.144105 0.144105 0.511125 1\n Mn Mn67 1 0.151677 0.848323 0.732679 1\n Mn Mn68 1 0.028326 0.360620 0.712896 1\n Mn Mn69 1 0.460839 0.144995 0.591341 1\n Mn Mn70 1 0.461820 0.858876 0.661653 1\n Mn Mn71 1 0.354465 0.354465 0.635919 1\n Mn Mn72 1 0.848323 0.151677 0.732679 1\n Mn Mn73 1 0.538180 0.141124 0.661653 1\n Mn Mn74 1 0.144995 0.460839 0.591341 1\n Mn Mn75 1 0.090446 0.718825 0.603563 1\n Mn Mn76 1 0.439821 0.778584 0.726765 1\n Mn Mn77 1 0.085547 0.277139 0.648597 1\n Mn Mn78 1 0.411432 0.411432 0.571896 1\n Mn Mn79 1 0.912422 0.087578 0.556266 1\n Mn Mn80 1 0.277139 0.085547 0.648597 1\n Mn Mn81 1 0.722861 0.914453 0.648597 1\n Mn Mn82 1 0.718825 0.090446 0.603563 1\n Mn Mn83 1 0.097523 0.097523 0.701326 1\n Mn Mn84 1 0.087578 0.912422 0.556266 1\n Mn Mn85 1 0.778584 0.439821 0.726765 1\n Mn Mn86 1 0.914453 0.722861 0.648597 1\n Mn Mn87 1 0.500000 0.500000 0.502155 1\n Mn Mn88 1 0.319307 0.680693 0.547501 1\n Mn Mn89 1 0.680693 0.319307 0.547501 1\n Mn Mn90 1 0.819394 0.819394 0.581075 1\n Mn Mn91 1 0.692510 0.692510 0.702218 1\n Mn Mn92 1 0.358271 0.962310 0.538282 1\n Mn Mn93 1 0.641729 0.037690 0.538282 1\n Mn Mn94 1 0.855005 0.539161 0.591341 1\n Mn Mn95 1 0.645535 0.645535 0.635919 1\n Mn Mn96 1 0.641712 0.358288 0.617693 1\n Mn Mn97 1 0.539161 0.855005 0.591341 1\n Mn Mn98 1 0.971674 0.639380 0.712896 1\n Mn Mn99 1 0.962310 0.358271 0.538282 1\n Mn Mn100 1 0.855895 0.855895 0.511125 1\n Mn Mn101 1 0.358288 0.641712 0.617693 1\n Mn Mn102 1 0.037690 0.641729 0.538282 1\n Mn Mn103 1 0.639380 0.971674 0.712896 1\n Mn Mn104 1 0.560179 0.221416 0.726765 1\n Mn Mn105 1 0.909554 0.281175 0.603563 1\n Mn Mn106 1 0.589204 0.781619 0.524304 1\n Mn Mn107 1 0.902477 0.902477 0.701326 1\n Mn Mn108 1 0.410963 0.589037 0.682942 1\n Mn Mn109 1 0.781619 0.589204 0.524304 1\n Mn Mn110 1 0.218381 0.410796 0.524304 1\n Mn Mn111 1 0.221416 0.560179 0.726765 1\n Mn Mn112 1 0.588568 0.588568 0.571896 1\n Mn Mn113 1 0.589037 0.410963 0.682942 1\n Mn Mn114 1 0.281175 0.909554 0.603563 1\n Mn Mn115 1 0.410796 0.218381 0.524304 1\n", "surface_energy": 3.3935520109776243, "surface_energy_EV_PER_ANG2": 0.21180886649456565, "tasks": { "OUC": 2497, "slab": 2747 } } ], "weighted_surface_energy": 3.485083284808143, "weighted_surface_energy_EV_PER_ANG2": 0.2175217995205312 }, { "e_above_hull": 0, "material_id": "mp-76", "polymorph": 0, "pretty_formula": "Sr", "shape_factor": 5.19214661067933, "spacegroup": { "number": 225, "symbol": "Fm-3m" }, "surface_anisotropy": 0.03265250870320008, "surfaces": [ { "area_fraction": 2.9791301111214206e-05, "initial_structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.01496600\n_cell_length_b 11.26476280\n_cell_length_c 33.78267779\n_cell_angle_alpha 81.77542106\n_cell_angle_beta 84.89251532\n_cell_angle_gamma 74.51527426\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr20\n_cell_volume 2180.14007031\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.400000 0.762500 0.437500 1\n Sr Sr2 1 0.200000 0.262500 0.337500 1\n Sr Sr3 1 0.000000 0.512500 0.487500 1\n Sr Sr4 1 0.800000 0.012500 0.387500 1\n Sr Sr5 1 0.600000 0.512500 0.287500 1\n Sr Sr6 1 0.000000 0.637500 0.362500 1\n Sr Sr7 1 0.800000 0.137500 0.262500 1\n Sr Sr8 1 0.600000 0.387500 0.412500 1\n Sr Sr9 1 0.400000 0.887500 0.312500 1\n Sr Sr10 1 0.200000 0.137500 0.462500 1\n Sr Sr11 1 0.400000 0.512500 0.687500 1\n Sr Sr12 1 0.200000 0.012500 0.587500 1\n Sr Sr13 1 0.000000 0.262500 0.737500 1\n Sr Sr14 1 0.800000 0.762500 0.637500 1\n Sr Sr15 1 0.600000 0.262500 0.537500 1\n Sr Sr16 1 0.000000 0.387500 0.612500 1\n Sr Sr17 1 0.800000 0.887500 0.512500 1\n Sr Sr18 1 0.600000 0.137500 0.662500 1\n Sr Sr19 1 0.400000 0.637500 0.562500 1\n Sr Sr20 1 0.200000 0.887500 0.712500 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.01496600\n_cell_length_b 11.26476280\n_cell_length_c 33.78267779\n_cell_angle_alpha 81.77542106\n_cell_angle_beta 84.89251532\n_cell_angle_gamma 74.51527426\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr20\n_cell_volume 2180.14007031\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.399110 0.763762 0.438018 1\n Sr Sr2 1 0.200545 0.262364 0.336545 1\n Sr Sr3 1 0.000296 0.512293 0.487115 1\n Sr Sr4 1 0.798299 0.016034 0.387368 1\n Sr Sr5 1 0.601714 0.510295 0.286277 1\n Sr Sr6 1 0.998936 0.640426 0.361702 1\n Sr Sr7 1 0.804360 0.127239 0.264041 1\n Sr Sr8 1 0.598331 0.392488 0.410849 1\n Sr Sr9 1 0.399371 0.885283 0.315974 1\n Sr Sr10 1 0.199604 0.138701 0.462091 1\n Sr Sr11 1 0.400628 0.514717 0.684026 1\n Sr Sr12 1 0.201669 0.007512 0.589151 1\n Sr Sr13 1 0.995640 0.272761 0.735959 1\n Sr Sr14 1 0.801064 0.759574 0.638298 1\n Sr Sr15 1 0.600396 0.261299 0.537909 1\n Sr Sr16 1 0.001701 0.383966 0.612632 1\n Sr Sr17 1 0.799704 0.887707 0.512885 1\n Sr Sr18 1 0.599455 0.137636 0.663455 1\n Sr Sr19 1 0.400890 0.636238 0.561982 1\n Sr Sr20 1 0.198286 0.889705 0.713723 1\n", "surface_energy": 0.4153645338793748, "surface_energy_EV_PER_ANG2": 0.02592501627157589, "tasks": { "OUC": 2137, "slab": 2788 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26011612\n_cell_length_b 6.00226800\n_cell_length_c 34.08092899\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr8\n_cell_volume 871.461578769\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.000000 0.000000 0.875000 1\n Sr Sr2 1 0.000000 0.000000 0.000000 1\n Sr Sr3 1 0.500000 0.500000 0.937500 1\n Sr Sr4 1 0.500000 0.500000 0.812500 1\n Sr Sr5 1 0.000000 0.000000 0.625000 1\n Sr Sr6 1 0.000000 0.000000 0.750000 1\n Sr Sr7 1 0.500000 0.500000 0.687500 1\n Sr Sr8 1 0.500000 0.500000 0.562500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26011612\n_cell_length_b 6.00226800\n_cell_length_c 34.08092899\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr8\n_cell_volume 871.461578769\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.000000 0.000000 0.876066 1\n Sr Sr2 1 0.000000 0.000000 0.999581 1\n Sr Sr3 1 0.500000 0.500000 0.937101 1\n Sr Sr4 1 0.500000 0.500000 0.812540 1\n Sr Sr5 1 0.000000 0.000000 0.625399 1\n Sr Sr6 1 0.000000 0.000000 0.749960 1\n Sr Sr7 1 0.500000 0.500000 0.686434 1\n Sr Sr8 1 0.500000 0.500000 0.562919 1\n", "surface_energy": 0.4074107943575365, "surface_energy_EV_PER_ANG2": 0.025428582874632528, "tasks": { "OUC": 521, "slab": 1752 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.02372600\n_cell_length_b 9.52004681\n_cell_length_c 22.93588090\n_cell_angle_alpha 94.74460529\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr12\n_cell_volume 1310.77745362\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.000000 0.062499 0.395833 1\n Sr Sr2 1 0.000000 0.645834 0.312500 1\n Sr Sr3 1 0.000000 0.479167 0.479167 1\n Sr Sr4 1 0.500000 0.354167 0.354167 1\n Sr Sr5 1 0.500000 0.937499 0.270833 1\n Sr Sr6 1 0.500000 0.770834 0.437500 1\n Sr Sr7 1 0.000000 0.312499 0.645833 1\n Sr Sr8 1 0.000000 0.895834 0.562500 1\n Sr Sr9 1 0.000000 0.729167 0.729167 1\n Sr Sr10 1 0.500000 0.604167 0.604167 1\n Sr Sr11 1 0.500000 0.187499 0.520833 1\n Sr Sr12 1 0.500000 0.020834 0.687500 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.02372600\n_cell_length_b 9.52004681\n_cell_length_c 22.93588090\n_cell_angle_alpha 94.74460529\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr12\n_cell_volume 1310.77745362\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.000000 0.064596 0.394223 1\n Sr Sr2 1 0.000000 0.641264 0.316791 1\n Sr Sr3 1 0.000000 0.478090 0.480687 1\n Sr Sr4 1 0.500000 0.355496 0.354706 1\n Sr Sr5 1 0.500000 0.927677 0.273590 1\n Sr Sr6 1 0.500000 0.770558 0.437880 1\n Sr Sr7 1 0.000000 0.311170 0.645294 1\n Sr Sr8 1 0.000000 0.896110 0.562120 1\n Sr Sr9 1 0.000000 0.738989 0.726410 1\n Sr Sr10 1 0.500000 0.602070 0.605777 1\n Sr Sr11 1 0.500000 0.188576 0.519313 1\n Sr Sr12 1 0.500000 0.025404 0.683209 1\n", "surface_energy": 0.40313286081936633, "surface_energy_EV_PER_ANG2": 0.02516157525231591, "tasks": { "OUC": 2133, "slab": 2785 } }, { "area_fraction": 6.0818966247406174e-06, "initial_structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.02206200\n_cell_length_b 7.37173304\n_cell_length_c 26.91501851\n_cell_angle_alpha 90.00000174\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.10790049\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr10\n_cell_volume 1090.62287877\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.600000 0.200000 0.400000 1\n Sr Sr2 1 0.200000 0.400000 0.300000 1\n Sr Sr3 1 0.800000 0.600000 0.200000 1\n Sr Sr4 1 0.400000 0.800000 0.100000 1\n Sr Sr5 1 0.000000 0.000000 0.000000 1\n Sr Sr6 1 0.900000 0.800000 0.350000 1\n Sr Sr7 1 0.500000 0.000000 0.250000 1\n Sr Sr8 1 0.100000 0.200000 0.150000 1\n Sr Sr9 1 0.700000 0.400000 0.050000 1\n Sr Sr10 1 0.300000 0.600000 0.450000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.02206200\n_cell_length_b 7.37173304\n_cell_length_c 26.91501851\n_cell_angle_alpha 90.00000174\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.10790049\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr10\n_cell_volume 1090.62287877\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.598351 0.196702 0.396218 1\n Sr Sr2 1 0.203831 0.407661 0.300734 1\n Sr Sr3 1 0.799268 0.598537 0.201138 1\n Sr Sr4 1 0.397493 0.794985 0.098573 1\n Sr Sr5 1 0.007095 0.014189 0.001058 1\n Sr Sr6 1 0.902507 0.805015 0.351427 1\n Sr Sr7 1 0.500732 0.001463 0.248862 1\n Sr Sr8 1 0.096169 0.192339 0.149266 1\n Sr Sr9 1 0.701649 0.403298 0.053782 1\n Sr Sr10 1 0.292905 0.585811 0.448942 1\n", "surface_energy": 0.412420594085907, "surface_energy_EV_PER_ANG2": 0.025741269993733214, "tasks": { "OUC": 522, "slab": 650 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.38159287\n_cell_length_b 9.52953196\n_cell_length_c 29.21822724\n_cell_angle_alpha 93.73735407\n_cell_angle_beta 94.82716700\n_cell_angle_gamma 104.96126983\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr18\n_cell_volume 1970.50573654\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.208333 0.805556 0.402778 1\n Sr Sr2 1 0.875000 0.916667 0.291667 1\n Sr Sr3 1 0.041667 0.361111 0.347222 1\n Sr Sr4 1 0.458333 0.138889 0.319444 1\n Sr Sr5 1 0.625000 0.583333 0.375000 1\n Sr Sr6 1 0.291667 0.694445 0.263889 1\n Sr Sr7 1 0.708333 0.138889 0.569444 1\n Sr Sr8 1 0.375000 0.250000 0.458333 1\n Sr Sr9 1 0.541667 0.694445 0.513889 1\n Sr Sr10 1 0.958333 0.472222 0.486111 1\n Sr Sr11 1 0.125000 0.916667 0.541667 1\n Sr Sr12 1 0.791667 0.027778 0.430556 1\n Sr Sr13 1 0.208333 0.472222 0.736111 1\n Sr Sr14 1 0.875000 0.583333 0.625000 1\n Sr Sr15 1 0.041667 0.027778 0.680556 1\n Sr Sr16 1 0.458333 0.805556 0.652778 1\n Sr Sr17 1 0.625000 0.250000 0.708333 1\n Sr Sr18 1 0.291667 0.361111 0.597222 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.38159287\n_cell_length_b 9.52953196\n_cell_length_c 29.21822724\n_cell_angle_alpha 93.73735407\n_cell_angle_beta 94.82716700\n_cell_angle_gamma 104.96126983\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr18\n_cell_volume 1970.50573654\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.210998 0.806340 0.400747 1\n Sr Sr2 1 0.875367 0.914915 0.294002 1\n Sr Sr3 1 0.040755 0.362776 0.349175 1\n Sr Sr4 1 0.455433 0.140273 0.318674 1\n Sr Sr5 1 0.626211 0.585256 0.374862 1\n Sr Sr6 1 0.290510 0.686801 0.266485 1\n Sr Sr7 1 0.707833 0.138160 0.570840 1\n Sr Sr8 1 0.377469 0.249844 0.457576 1\n Sr Sr9 1 0.540030 0.694648 0.513924 1\n Sr Sr10 1 0.959970 0.472019 0.486076 1\n Sr Sr11 1 0.122531 0.916823 0.542424 1\n Sr Sr12 1 0.792167 0.028507 0.429160 1\n Sr Sr13 1 0.209490 0.479866 0.733515 1\n Sr Sr14 1 0.873789 0.581410 0.625138 1\n Sr Sr15 1 0.044567 0.026394 0.681326 1\n Sr Sr16 1 0.459245 0.803891 0.650825 1\n Sr Sr17 1 0.624633 0.251752 0.705998 1\n Sr Sr18 1 0.289002 0.360327 0.599253 1\n", "surface_energy": 0.4068851752465742, "surface_energy_EV_PER_ANG2": 0.025395776308609473, "tasks": { "OUC": 2836, "slab": 2837 } }, { "area_fraction": 0.3801219874155625, "initial_structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26222047\n_cell_length_b 4.26222047\n_cell_length_c 24.11075600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr4\n_cell_volume 438.008612295\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.000000 0.000000 0.000000 1\n Sr Sr2 1 0.500000 0.500000 0.875000 1\n Sr Sr3 1 0.000000 0.000000 0.750000 1\n Sr Sr4 1 0.500000 0.500000 0.625000 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26222047\n_cell_length_b 4.26222047\n_cell_length_c 24.11075600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr4\n_cell_volume 438.008612295\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.000000 0.000000 0.998742 1\n Sr Sr2 1 0.500000 0.500000 0.875446 1\n Sr Sr3 1 0.000000 0.000000 0.749554 1\n Sr Sr4 1 0.500000 0.500000 0.626258 1\n", "surface_energy": 0.34685384030645616, "surface_energy_EV_PER_ANG2": 0.02164891491774516, "tasks": { "OUC": 519, "slab": 674 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.47766822\n_cell_length_b 13.47766822\n_cell_length_c 29.52726907\n_cell_angle_alpha 90.01249387\n_cell_angle_beta 90.01249387\n_cell_angle_gamma 78.45215254\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr48\n_cell_volume 5254.98581403\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.500000 0.500000 0.500000 1\n Sr Sr2 1 0.416667 0.916667 0.083333 1\n Sr Sr3 1 0.916667 0.416667 0.083333 1\n Sr Sr4 1 0.833333 0.833333 0.166667 1\n Sr Sr5 1 0.000000 0.000000 0.000000 1\n Sr Sr6 1 0.333333 0.333333 0.166667 1\n Sr Sr7 1 0.250000 0.750000 0.250000 1\n Sr Sr8 1 0.750000 0.250000 0.250000 1\n Sr Sr9 1 0.666667 0.666667 0.333333 1\n Sr Sr10 1 0.166667 0.166667 0.333334 1\n Sr Sr11 1 0.083333 0.583333 0.416667 1\n Sr Sr12 1 0.583333 0.083333 0.416667 1\n Sr Sr13 1 0.666667 0.666667 0.083333 1\n Sr Sr14 1 0.583333 0.083333 0.166667 1\n Sr Sr15 1 0.083333 0.583333 0.166667 1\n Sr Sr16 1 0.000000 0.000000 0.250000 1\n Sr Sr17 1 0.166667 0.166667 0.083333 1\n Sr Sr18 1 0.500000 0.500000 0.250000 1\n Sr Sr19 1 0.416667 0.916667 0.333333 1\n Sr Sr20 1 0.916667 0.416667 0.333333 1\n Sr Sr21 1 0.833333 0.833333 0.416667 1\n Sr Sr22 1 0.333333 0.333333 0.416667 1\n Sr Sr23 1 0.250000 0.750000 0.500000 1\n Sr Sr24 1 0.750000 0.250000 0.500000 1\n Sr Sr25 1 0.374998 0.625002 0.125000 1\n Sr Sr26 1 0.291669 0.041664 0.208333 1\n Sr Sr27 1 0.791669 0.541664 0.208333 1\n Sr Sr28 1 0.708331 0.958336 0.291667 1\n Sr Sr29 1 0.874998 0.125002 0.125000 1\n Sr Sr30 1 0.208331 0.458336 0.291667 1\n Sr Sr31 1 0.125002 0.874998 0.375000 1\n Sr Sr32 1 0.625002 0.374998 0.375000 1\n Sr Sr33 1 0.541664 0.791669 0.458333 1\n Sr Sr34 1 0.041664 0.291669 0.458333 1\n Sr Sr35 1 0.958336 0.708331 0.041667 1\n Sr Sr36 1 0.458336 0.208331 0.041667 1\n Sr Sr37 1 0.625002 0.374998 0.125000 1\n Sr Sr38 1 0.541664 0.791669 0.208333 1\n Sr Sr39 1 0.041664 0.291669 0.208333 1\n Sr Sr40 1 0.958336 0.708331 0.291667 1\n Sr Sr41 1 0.125002 0.874998 0.125000 1\n Sr Sr42 1 0.458336 0.208331 0.291667 1\n Sr Sr43 1 0.374998 0.625002 0.375000 1\n Sr Sr44 1 0.874998 0.125002 0.375000 1\n Sr Sr45 1 0.791669 0.541664 0.458333 1\n Sr Sr46 1 0.291669 0.041664 0.458333 1\n Sr Sr47 1 0.208331 0.458336 0.041667 1\n Sr Sr48 1 0.708331 0.958336 0.041667 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.47766822\n_cell_length_b 13.47766822\n_cell_length_c 29.52726907\n_cell_angle_alpha 90.01249387\n_cell_angle_beta 90.01249387\n_cell_angle_gamma 78.45215254\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr48\n_cell_volume 5254.98581403\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.496972 0.496971 0.495666 1\n Sr Sr2 1 0.411410 0.918764 0.080760 1\n Sr Sr3 1 0.918764 0.411411 0.080761 1\n Sr Sr4 1 0.833179 0.833178 0.167091 1\n Sr Sr5 1 0.011562 0.011561 0.006065 1\n Sr Sr6 1 0.334476 0.334476 0.167458 1\n Sr Sr7 1 0.248580 0.748194 0.250393 1\n Sr Sr8 1 0.748195 0.248580 0.250393 1\n Sr Sr9 1 0.669840 0.669839 0.335989 1\n Sr Sr10 1 0.169307 0.169307 0.332847 1\n Sr Sr11 1 0.082235 0.579553 0.411708 1\n Sr Sr12 1 0.579553 0.082235 0.411708 1\n Sr Sr13 1 0.668542 0.668542 0.085073 1\n Sr Sr14 1 0.580183 0.080817 0.165854 1\n Sr Sr15 1 0.080817 0.580183 0.165854 1\n Sr Sr16 1 0.000801 0.000801 0.250136 1\n Sr Sr17 1 0.171611 0.171611 0.089586 1\n Sr Sr18 1 0.501705 0.501705 0.251547 1\n Sr Sr19 1 0.416715 0.915908 0.332911 1\n Sr Sr20 1 0.915908 0.416715 0.332911 1\n Sr Sr21 1 0.839824 0.839823 0.422495 1\n Sr Sr22 1 0.332707 0.332706 0.414439 1\n Sr Sr23 1 0.236430 0.747383 0.494609 1\n Sr Sr24 1 0.747384 0.236430 0.494608 1\n Sr Sr25 1 0.374904 0.625105 0.127969 1\n Sr Sr26 1 0.292060 0.038992 0.208968 1\n Sr Sr27 1 0.790858 0.540938 0.207618 1\n Sr Sr28 1 0.710218 0.956931 0.291605 1\n Sr Sr29 1 0.874811 0.124292 0.126575 1\n Sr Sr30 1 0.208649 0.458993 0.290110 1\n Sr Sr31 1 0.124876 0.876654 0.372897 1\n Sr Sr32 1 0.626424 0.374020 0.375471 1\n Sr Sr33 1 0.536995 0.790577 0.457794 1\n Sr Sr34 1 0.038218 0.287460 0.454870 1\n Sr Sr35 1 0.960906 0.713855 0.045177 1\n Sr Sr36 1 0.463662 0.212905 0.045513 1\n Sr Sr37 1 0.625105 0.374904 0.127969 1\n Sr Sr38 1 0.540937 0.790859 0.207619 1\n Sr Sr39 1 0.038992 0.292060 0.208968 1\n Sr Sr40 1 0.956931 0.710218 0.291605 1\n Sr Sr41 1 0.124293 0.874810 0.126574 1\n Sr Sr42 1 0.458993 0.208648 0.290110 1\n Sr Sr43 1 0.374021 0.626423 0.375471 1\n Sr Sr44 1 0.876655 0.124876 0.372898 1\n Sr Sr45 1 0.790577 0.536996 0.457794 1\n Sr Sr46 1 0.287456 0.038218 0.454871 1\n Sr Sr47 1 0.212904 0.463663 0.045513 1\n Sr Sr48 1 0.713855 0.960906 0.045177 1\n", "surface_energy": 0.40854413239655596, "surface_energy_EV_PER_ANG2": 0.025499320274449403, "tasks": { "OUC": 530, "slab": 1302 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25830027\n_cell_length_b 17.54526645\n_cell_length_c 27.23591469\n_cell_angle_alpha 105.29946489\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr18\n_cell_volume 1962.76095905\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.000000 0.597222 0.402778 1\n Sr Sr2 1 0.000000 0.986112 0.347221 1\n Sr Sr3 1 0.000000 0.374999 0.291668 1\n Sr Sr4 1 0.500000 0.791665 0.375001 1\n Sr Sr5 1 0.500000 0.180556 0.319444 1\n Sr Sr6 1 0.500000 0.569446 0.263888 1\n Sr Sr7 1 0.000000 0.430556 0.569444 1\n Sr Sr8 1 0.000000 0.819446 0.513888 1\n Sr Sr9 1 0.000000 0.208332 0.458334 1\n Sr Sr10 1 0.500000 0.624999 0.541668 1\n Sr Sr11 1 0.500000 0.013889 0.486111 1\n Sr Sr12 1 0.500000 0.402779 0.430555 1\n Sr Sr13 1 0.000000 0.263889 0.736111 1\n Sr Sr14 1 0.000000 0.652779 0.680555 1\n Sr Sr15 1 0.000000 0.041665 0.625001 1\n Sr Sr16 1 0.500000 0.458332 0.708334 1\n Sr Sr17 1 0.500000 0.847222 0.652778 1\n Sr Sr18 1 0.500000 0.236112 0.597221 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25830027\n_cell_length_b 17.54526645\n_cell_length_c 27.23591469\n_cell_angle_alpha 105.29946489\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr18\n_cell_volume 1962.76095905\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.000001 0.598590 0.403856 1\n Sr Sr2 1 0.999997 0.987825 0.348556 1\n Sr Sr3 1 0.999999 0.380688 0.295585 1\n Sr Sr4 1 0.500003 0.792948 0.378015 1\n Sr Sr5 1 0.500001 0.184668 0.323274 1\n Sr Sr6 1 0.499998 0.577253 0.269887 1\n Sr Sr7 1 0.000000 0.429887 0.568946 1\n Sr Sr8 1 0.000004 0.820692 0.515693 1\n Sr Sr9 1 0.999999 0.207894 0.458283 1\n Sr Sr10 1 0.500002 0.625438 0.541739 1\n Sr Sr11 1 0.500001 0.012664 0.484315 1\n Sr Sr12 1 0.499999 0.403449 0.431076 1\n Sr Sr13 1 1.000000 0.256110 0.730114 1\n Sr Sr14 1 0.000001 0.648633 0.676743 1\n Sr Sr15 1 0.000001 0.040398 0.621953 1\n Sr Sr16 1 0.500003 0.452608 0.704430 1\n Sr Sr17 1 0.500003 0.845549 0.651437 1\n Sr Sr18 1 0.499989 0.234709 0.596097 1\n", "surface_energy": 0.37521970719680753, "surface_energy_EV_PER_ANG2": 0.02341937315552835, "tasks": { "OUC": 2159, "slab": 2786 } }, { "area_fraction": 0.0755121317481496, "initial_structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25893956\n_cell_length_b 12.75841241\n_cell_length_c 36.10789058\n_cell_angle_alpha 90.01321706\n_cell_angle_beta 90.01564517\n_cell_angle_gamma 90.01032153\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr18\n_cell_volume 1962.00538768\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.000010 0.444445 0.944444 1\n Sr Sr2 1 0.999991 0.888887 0.888887 1\n Sr Sr3 1 0.000000 0.000000 0.000000 1\n Sr Sr4 1 0.000018 0.333331 0.833333 1\n Sr Sr5 1 0.999988 0.777777 0.777779 1\n Sr Sr6 1 0.000012 0.222223 0.722221 1\n Sr Sr7 1 0.999982 0.666669 0.666667 1\n Sr Sr8 1 0.000009 0.111113 0.611113 1\n Sr Sr9 1 0.999990 0.555555 0.555556 1\n Sr Sr10 1 0.500009 0.611113 0.861113 1\n Sr Sr11 1 0.499990 0.055555 0.805556 1\n Sr Sr12 1 0.499982 0.166669 0.916667 1\n Sr Sr13 1 0.500000 0.500000 0.750000 1\n Sr Sr14 1 0.500010 0.944445 0.694444 1\n Sr Sr15 1 0.499991 0.388887 0.638887 1\n Sr Sr16 1 0.500018 0.833331 0.583333 1\n Sr Sr17 1 0.499988 0.277777 0.527779 1\n Sr Sr18 1 0.500012 0.722223 0.972221 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25893956\n_cell_length_b 12.75841241\n_cell_length_c 36.10789058\n_cell_angle_alpha 90.01321706\n_cell_angle_beta 90.01564517\n_cell_angle_gamma 90.01032153\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr18\n_cell_volume 1962.00538768\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.000085 0.437721 0.949810 1\n Sr Sr2 1 0.000080 0.895006 0.889874 1\n Sr Sr3 1 0.000173 0.038163 0.994720 1\n Sr Sr4 1 0.000030 0.341304 0.831744 1\n Sr Sr5 1 0.000089 0.773280 0.779753 1\n Sr Sr6 1 0.999958 0.222361 0.722958 1\n Sr Sr7 1 0.999879 0.667224 0.662083 1\n Sr Sr8 1 0.999921 0.102096 0.617234 1\n Sr Sr9 1 0.999864 0.537436 0.554411 1\n Sr Sr10 1 0.500097 0.610533 0.865728 1\n Sr Sr11 1 0.500120 0.055453 0.804774 1\n Sr Sr12 1 0.500063 0.175652 0.910515 1\n Sr Sr13 1 0.499963 0.504579 0.748074 1\n Sr Sr14 1 0.500002 0.936450 0.696027 1\n Sr Sr15 1 0.499916 0.382729 0.637895 1\n Sr Sr16 1 0.499825 0.839982 0.577999 1\n Sr Sr17 1 0.499779 0.239623 0.533052 1\n Sr Sr18 1 0.500157 0.740408 0.973349 1\n", "surface_energy": 0.38419863325944653, "surface_energy_EV_PER_ANG2": 0.023979793666401322, "tasks": { "OUC": 532, "slab": 664 } }, { "area_fraction": 0.005449407035262978, "initial_structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25934114\n_cell_length_b 9.51313720\n_cell_length_c 33.26335755\n_cell_angle_alpha 86.75144498\n_cell_angle_beta 86.32915430\n_cell_angle_gamma 77.06378011\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr12\n_cell_volume 1309.67578575\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.666666 0.395833 0.270833 1\n Sr Sr2 1 0.333334 0.020834 0.312500 1\n Sr Sr3 1 0.000000 0.520833 0.479167 1\n Sr Sr4 1 0.000000 0.645833 0.354167 1\n Sr Sr5 1 0.666666 0.270833 0.395833 1\n Sr Sr6 1 0.333334 0.895834 0.437500 1\n Sr Sr7 1 0.666666 0.145833 0.520833 1\n Sr Sr8 1 0.333334 0.770834 0.562500 1\n Sr Sr9 1 0.000000 0.270833 0.729167 1\n Sr Sr10 1 0.000000 0.395833 0.604167 1\n Sr Sr11 1 0.666666 0.020833 0.645833 1\n Sr Sr12 1 0.333334 0.645834 0.687500 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25934114\n_cell_length_b 9.51313720\n_cell_length_c 33.26335755\n_cell_angle_alpha 86.75144498\n_cell_angle_beta 86.32915430\n_cell_angle_gamma 77.06378011\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr12\n_cell_volume 1309.67578575\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.655711 0.414312 0.274489 1\n Sr Sr2 1 0.337038 0.016563 0.309698 1\n Sr Sr3 1 0.000921 0.518798 0.479361 1\n Sr Sr4 1 0.997688 0.647796 0.357502 1\n Sr Sr5 1 0.669486 0.267604 0.394011 1\n Sr Sr6 1 0.332585 0.897630 0.437544 1\n Sr Sr7 1 0.665784 0.147872 0.520640 1\n Sr Sr8 1 0.334089 0.769120 0.562480 1\n Sr Sr9 1 0.010922 0.252337 0.725529 1\n Sr Sr10 1 0.997193 0.399058 0.605974 1\n Sr Sr11 1 0.668980 0.018877 0.642486 1\n Sr Sr12 1 0.329603 0.650032 0.690286 1\n", "surface_energy": 0.3963491597377338, "surface_energy_EV_PER_ANG2": 0.024738169914165633, "tasks": { "OUC": 2140, "slab": 2787 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25908799\n_cell_length_b 19.96811214\n_cell_length_c 62.11306763\n_cell_angle_alpha 98.47909879\n_cell_angle_beta 90.00000065\n_cell_angle_gamma 89.99999797\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr48\n_cell_volume 5224.725803\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.000000 0.109375 0.734375 1\n Sr Sr2 1 0.000000 0.942708 0.567708 1\n Sr Sr3 1 0.000000 0.776042 0.401042 1\n Sr Sr4 1 0.000000 0.817708 0.692708 1\n Sr Sr5 1 0.000000 0.651042 0.526042 1\n Sr Sr6 1 0.000000 0.484375 0.359375 1\n Sr Sr7 1 0.000000 0.463542 0.713542 1\n Sr Sr8 1 0.000000 0.296875 0.546875 1\n Sr Sr9 1 0.000000 0.130208 0.380208 1\n Sr Sr10 1 0.000000 0.171875 0.671875 1\n Sr Sr11 1 0.000000 0.005208 0.505208 1\n Sr Sr12 1 0.000000 0.838542 0.338542 1\n Sr Sr13 1 0.000000 0.880208 0.630208 1\n Sr Sr14 1 0.000000 0.713542 0.463542 1\n Sr Sr15 1 0.000000 0.546875 0.296875 1\n Sr Sr16 1 0.000000 0.255208 0.255208 1\n Sr Sr17 1 0.000000 0.588542 0.588542 1\n Sr Sr18 1 0.000000 0.421875 0.421875 1\n Sr Sr19 1 0.000000 0.526042 0.651042 1\n Sr Sr20 1 0.000000 0.359375 0.484375 1\n Sr Sr21 1 0.000000 0.192708 0.317708 1\n Sr Sr22 1 0.000000 0.234375 0.609375 1\n Sr Sr23 1 0.000000 0.067708 0.442708 1\n Sr Sr24 1 0.000000 0.901042 0.276042 1\n Sr Sr25 1 0.500000 0.994792 0.682292 1\n Sr Sr26 1 0.500000 0.828125 0.515625 1\n Sr Sr27 1 0.500000 0.661458 0.348958 1\n Sr Sr28 1 0.500000 0.703125 0.640625 1\n Sr Sr29 1 0.500000 0.536458 0.473958 1\n Sr Sr30 1 0.500000 0.369792 0.307292 1\n Sr Sr31 1 0.500000 0.348958 0.661458 1\n Sr Sr32 1 0.500000 0.182292 0.494792 1\n Sr Sr33 1 0.500000 0.015625 0.328125 1\n Sr Sr34 1 0.500000 0.057292 0.619792 1\n Sr Sr35 1 0.500000 0.890625 0.453125 1\n Sr Sr36 1 0.500000 0.723958 0.286458 1\n Sr Sr37 1 0.500000 0.932292 0.744792 1\n Sr Sr38 1 0.500000 0.765625 0.578125 1\n Sr Sr39 1 0.500000 0.598958 0.411458 1\n Sr Sr40 1 0.500000 0.640625 0.703125 1\n Sr Sr41 1 0.500000 0.473958 0.536458 1\n Sr Sr42 1 0.500000 0.307292 0.369792 1\n Sr Sr43 1 0.500000 0.411458 0.598958 1\n Sr Sr44 1 0.500000 0.244792 0.432292 1\n Sr Sr45 1 0.500000 0.078125 0.265625 1\n Sr Sr46 1 0.500000 0.286458 0.723958 1\n Sr Sr47 1 0.500000 0.119792 0.557292 1\n Sr Sr48 1 0.500000 0.953125 0.390625 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25908799\n_cell_length_b 19.96811214\n_cell_length_c 62.11306763\n_cell_angle_alpha 98.47909879\n_cell_angle_beta 90.00000065\n_cell_angle_gamma 89.99999797\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr48\n_cell_volume 5224.725803\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 -0.000000 0.105075 0.734026 1\n Sr Sr2 1 -0.000000 0.942800 0.567803 1\n Sr Sr3 1 0.000000 0.775356 0.400663 1\n Sr Sr4 1 -0.000000 0.819251 0.691626 1\n Sr Sr5 1 -0.000000 0.651031 0.525997 1\n Sr Sr6 1 -0.000000 0.483729 0.358847 1\n Sr Sr7 1 0.000000 0.463855 0.712492 1\n Sr Sr8 1 -0.000000 0.297098 0.546938 1\n Sr Sr9 1 -0.000000 0.129334 0.379782 1\n Sr Sr10 1 -0.000000 0.171627 0.672552 1\n Sr Sr11 1 0.000000 0.005168 0.505193 1\n Sr Sr12 1 -0.000000 0.838182 0.338018 1\n Sr Sr13 1 0.000000 0.881243 0.630295 1\n Sr Sr14 1 0.000000 0.713457 0.463566 1\n Sr Sr15 1 0.000000 0.540581 0.295912 1\n Sr Sr16 1 0.000000 0.262975 0.257172 1\n Sr Sr17 1 -0.000000 0.588711 0.588780 1\n Sr Sr18 1 0.000000 0.422110 0.421851 1\n Sr Sr19 1 0.000000 0.528087 0.652122 1\n Sr Sr20 1 -0.000000 0.359342 0.484377 1\n Sr Sr21 1 0.000000 0.192769 0.316958 1\n Sr Sr22 1 0.000000 0.235069 0.609716 1\n Sr Sr23 1 -0.000000 0.067583 0.442674 1\n Sr Sr24 1 0.000000 0.902830 0.276916 1\n Sr Sr25 1 0.500000 0.994731 0.683042 1\n Sr Sr26 1 0.500000 0.828158 0.515623 1\n Sr Sr27 1 0.500000 0.659413 0.347878 1\n Sr Sr28 1 0.500000 0.703771 0.641153 1\n Sr Sr29 1 0.500000 0.536469 0.474003 1\n Sr Sr30 1 0.500000 0.368249 0.308374 1\n Sr Sr31 1 0.500000 0.349318 0.661982 1\n Sr Sr32 1 0.500000 0.182332 0.494807 1\n Sr Sr33 1 0.500000 0.015873 0.327448 1\n Sr Sr34 1 0.500000 0.058166 0.620218 1\n Sr Sr35 1 0.500000 0.890402 0.453062 1\n Sr Sr36 1 0.500000 0.723645 0.287508 1\n Sr Sr37 1 0.500000 0.924525 0.742828 1\n Sr Sr38 1 0.500000 0.765390 0.578149 1\n Sr Sr39 1 0.500000 0.598789 0.411220 1\n Sr Sr40 1 0.500000 0.646919 0.704088 1\n Sr Sr41 1 0.500000 0.474043 0.536434 1\n Sr Sr42 1 0.500000 0.306257 0.369705 1\n Sr Sr43 1 0.500000 0.412144 0.599337 1\n Sr Sr44 1 0.500000 0.244700 0.432197 1\n Sr Sr45 1 0.500000 0.082425 0.265974 1\n Sr Sr46 1 0.500000 0.284670 0.723084 1\n Sr Sr47 1 0.500000 0.119917 0.557326 1\n Sr Sr48 1 0.500000 0.952431 0.390284 1\n", "surface_energy": 0.3785739360186889, "surface_energy_EV_PER_ANG2": 0.023628727661493744, "tasks": { "OUC": 2838, "slab": 2874 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25826350\n_cell_length_b 7.37538300\n_cell_length_c 32.70505803\n_cell_angle_alpha 92.14896492\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.77899624\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr9\n_cell_volume 982.660805238\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.277778 0.555556 0.722222 1\n Sr Sr2 1 0.611111 0.222222 0.388889 1\n Sr Sr3 1 0.444444 0.888889 0.555556 1\n Sr Sr4 1 0.055556 0.111111 0.277778 1\n Sr Sr5 1 0.888889 0.777778 0.444444 1\n Sr Sr6 1 0.722222 0.444445 0.611111 1\n Sr Sr7 1 0.333333 0.666667 0.333333 1\n Sr Sr8 1 0.166667 0.333333 0.500000 1\n Sr Sr9 1 0.000000 0.000000 0.666667 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25826350\n_cell_length_b 7.37538300\n_cell_length_c 32.70505803\n_cell_angle_alpha 92.14896492\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.77899624\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr9\n_cell_volume 982.660805238\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.271569 0.543139 0.719302 1\n Sr Sr2 1 0.610055 0.220110 0.388921 1\n Sr Sr3 1 0.444732 0.889464 0.555012 1\n Sr Sr4 1 0.061765 0.123528 0.280698 1\n Sr Sr5 1 0.888601 0.777203 0.444988 1\n Sr Sr6 1 0.723278 0.446557 0.611079 1\n Sr Sr7 1 0.335256 0.670513 0.334819 1\n Sr Sr8 1 0.166667 0.333333 0.500000 1\n Sr Sr9 1 0.998077 0.996154 0.665181 1\n", "surface_energy": 0.3995699566306514, "surface_energy_EV_PER_ANG2": 0.02493919625379187, "tasks": { "OUC": 2157, "slab": 2244 } }, { "area_fraction": 0.5388806006032889, "initial_structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26005956\n_cell_length_b 4.26005956\n_cell_length_c 20.78348905\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr3\n_cell_volume 326.648320767\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.333334 0.666668 0.500000 1\n Sr Sr2 1 0.666666 0.333332 0.333333 1\n Sr Sr3 1 0.000000 0.000000 0.666667 1\n", "is_reconstructed": true, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Sr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26005956\n_cell_length_b 4.26005956\n_cell_length_c 20.78348905\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr\n_chemical_formula_sum Sr3\n_cell_volume 326.648320767\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.333334 0.666668 0.500000 1\n Sr Sr2 1 0.666666 0.333332 0.337645 1\n Sr Sr3 1 0.000000 0.000000 0.662355 1\n", "surface_energy": 0.3424430699550091, "surface_energy_EV_PER_ANG2": 0.0213736162732907, "tasks": { "OUC": 525, "slab": 2038 } } ], "weighted_surface_energy": 0.3475691065907603, "weighted_surface_energy_EV_PER_ANG2": 0.02169355832984851 }, { "e_above_hull": 0, "material_id": "mp-162", "polymorph": 0, "pretty_formula": "Yb", "shape_factor": 5.118891639823925, "spacegroup": { "number": 225, "symbol": "Fm-3m" }, "surface_anisotropy": 0.047436071563497065, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44485200\n_cell_length_b 10.18362800\n_cell_length_c 30.57928701\n_cell_angle_alpha 81.81752203\n_cell_angle_beta 84.89228398\n_cell_angle_gamma 74.49433768\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb20\n_cell_volume 1614.91424564\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.400000 0.762500 0.437500 1\n Yb Yb2 1 0.200000 0.262500 0.337500 1\n Yb Yb3 1 0.000000 0.512500 0.487500 1\n Yb Yb4 1 0.800000 0.012500 0.387500 1\n Yb Yb5 1 0.600000 0.512500 0.287500 1\n Yb Yb6 1 0.000000 0.637500 0.362500 1\n Yb Yb7 1 0.800000 0.137500 0.262500 1\n Yb Yb8 1 0.600000 0.387500 0.412500 1\n Yb Yb9 1 0.400000 0.887500 0.312500 1\n Yb Yb10 1 0.200000 0.137500 0.462500 1\n Yb Yb11 1 0.400000 0.512500 0.687500 1\n Yb Yb12 1 0.200000 0.012500 0.587500 1\n Yb Yb13 1 0.000000 0.262500 0.737500 1\n Yb Yb14 1 0.800000 0.762500 0.637500 1\n Yb Yb15 1 0.600000 0.262500 0.537500 1\n Yb Yb16 1 0.000000 0.387500 0.612500 1\n Yb Yb17 1 0.800000 0.887500 0.512500 1\n Yb Yb18 1 0.600000 0.137500 0.662500 1\n Yb Yb19 1 0.400000 0.637500 0.562500 1\n Yb Yb20 1 0.200000 0.887500 0.712500 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44485200\n_cell_length_b 10.18362800\n_cell_length_c 30.57928701\n_cell_angle_alpha 81.81752203\n_cell_angle_beta 84.89228398\n_cell_angle_gamma 74.49433768\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb20\n_cell_volume 1614.91424564\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.399941 0.763026 0.437091 1\n Yb Yb2 1 0.200561 0.260994 0.337884 1\n Yb Yb3 1 0.999935 0.512860 0.487271 1\n Yb Yb4 1 0.800063 0.013423 0.386452 1\n Yb Yb5 1 0.599837 0.513206 0.287120 1\n Yb Yb6 1 0.999077 0.639057 0.362789 1\n Yb Yb7 1 0.801688 0.134331 0.262292 1\n Yb Yb8 1 0.599502 0.389373 0.411624 1\n Yb Yb9 1 0.399066 0.887375 0.314493 1\n Yb Yb10 1 0.200373 0.137344 0.461910 1\n Yb Yb11 1 0.400934 0.512625 0.685507 1\n Yb Yb12 1 0.200498 0.010627 0.588376 1\n Yb Yb13 1 0.998312 0.265669 0.737708 1\n Yb Yb14 1 0.800923 0.760943 0.637211 1\n Yb Yb15 1 0.599627 0.262656 0.538090 1\n Yb Yb16 1 0.999938 0.386577 0.613548 1\n Yb Yb17 1 0.800065 0.887140 0.512729 1\n Yb Yb18 1 0.599439 0.139006 0.662115 1\n Yb Yb19 1 0.400059 0.636974 0.562909 1\n Yb Yb20 1 0.200163 0.886794 0.712880 1\n", "surface_energy": 0.5190981652575715, "surface_energy_EV_PER_ANG2": 0.03239956058635457, "tasks": { "OUC": 2599, "slab": 2604 } }, { "area_fraction": 0.012607334252342471, "initial_structure": "# generated using pymatgen\ndata_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85247472\n_cell_length_b 5.42452200\n_cell_length_c 30.81979353\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb8\n_cell_volume 644.066925467\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.000000 0.000000 0.906250 1\n Yb Yb2 1 0.000000 0.000000 0.781250 1\n Yb Yb3 1 0.500000 0.500000 0.968750 1\n Yb Yb4 1 0.500000 0.500000 0.843750 1\n Yb Yb5 1 0.000000 0.000000 0.656250 1\n Yb Yb6 1 0.000000 0.000000 0.531250 1\n Yb Yb7 1 0.500000 0.500000 0.718750 1\n Yb Yb8 1 0.500000 0.500000 0.593750 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85247472\n_cell_length_b 5.42452200\n_cell_length_c 30.81979353\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb8\n_cell_volume 644.066925467\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.000000 0.000000 0.905442 1\n Yb Yb2 1 0.000000 0.000000 0.781274 1\n Yb Yb3 1 0.500000 0.500000 0.968819 1\n Yb Yb4 1 0.500000 0.500000 0.844679 1\n Yb Yb5 1 0.000000 0.000000 0.655321 1\n Yb Yb6 1 0.000000 0.000000 0.531181 1\n Yb Yb7 1 0.500000 0.500000 0.718726 1\n Yb Yb8 1 0.500000 0.500000 0.594558 1\n", "surface_energy": 0.5105551134057296, "surface_energy_EV_PER_ANG2": 0.03186634520515826, "tasks": { "OUC": 1809, "slab": 1944 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44520200\n_cell_length_b 8.61010036\n_cell_length_c 25.82902287\n_cell_angle_alpha 89.99787177\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb18\n_cell_volume 1210.96108024\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.000000 0.016667 0.316667 1\n Yb Yb2 1 0.000000 0.416666 0.250000 1\n Yb Yb3 1 0.000000 0.616667 0.383333 1\n Yb Yb4 1 0.500000 0.716667 0.283333 1\n Yb Yb5 1 0.500000 0.116667 0.216667 1\n Yb Yb6 1 0.500000 0.316666 0.350000 1\n Yb Yb7 1 0.000000 0.816667 0.516667 1\n Yb Yb8 1 0.000000 0.216666 0.450000 1\n Yb Yb9 1 0.000000 0.416667 0.583333 1\n Yb Yb10 1 0.500000 0.516667 0.483333 1\n Yb Yb11 1 0.500000 0.916667 0.416667 1\n Yb Yb12 1 0.500000 0.116666 0.550000 1\n Yb Yb13 1 0.000000 0.616667 0.716667 1\n Yb Yb14 1 0.000000 0.016666 0.650000 1\n Yb Yb15 1 0.000000 0.216667 0.783333 1\n Yb Yb16 1 0.500000 0.316667 0.683333 1\n Yb Yb17 1 0.500000 0.716667 0.616667 1\n Yb Yb18 1 0.500000 0.916666 0.750000 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44520200\n_cell_length_b 8.61010036\n_cell_length_c 25.82902287\n_cell_angle_alpha 89.99787177\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb18\n_cell_volume 1210.96108024\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.000000 0.015579 0.316336 1\n Yb Yb2 1 0.000000 0.420414 0.251368 1\n Yb Yb3 1 0.000000 0.616258 0.383419 1\n Yb Yb4 1 0.500000 0.714248 0.284222 1\n Yb Yb5 1 0.500000 0.118723 0.216587 1\n Yb Yb6 1 0.500000 0.316033 0.348530 1\n Yb Yb7 1 0.000000 0.816685 0.516712 1\n Yb Yb8 1 0.000000 0.216471 0.449487 1\n Yb Yb9 1 0.000000 0.417785 0.583461 1\n Yb Yb10 1 0.500000 0.516649 0.483288 1\n Yb Yb11 1 0.500000 0.915549 0.416539 1\n Yb Yb12 1 0.500000 0.116861 0.550513 1\n Yb Yb13 1 0.000000 0.619086 0.715778 1\n Yb Yb14 1 0.000000 0.017299 0.651470 1\n Yb Yb15 1 0.000000 0.214611 0.783413 1\n Yb Yb16 1 0.500000 0.317755 0.683664 1\n Yb Yb17 1 0.500000 0.717076 0.616581 1\n Yb Yb18 1 0.500000 0.912918 0.748632 1\n", "surface_energy": 0.501838948968902, "surface_energy_EV_PER_ANG2": 0.031322324985762, "tasks": { "OUC": 2294, "slab": 2519 } }, { "area_fraction": 0.015046690716623439, "initial_structure": "# generated using pymatgen\ndata_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46281700\n_cell_length_b 6.65685981\n_cell_length_c 24.28273136\n_cell_angle_alpha 89.99999904\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.22461062\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb10\n_cell_volume 805.288964141\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.600000 0.200000 0.375000 1\n Yb Yb2 1 0.200000 0.400000 0.275000 1\n Yb Yb3 1 0.800000 0.600000 0.175000 1\n Yb Yb4 1 0.400000 0.800000 0.075000 1\n Yb Yb5 1 0.000000 0.000000 0.475000 1\n Yb Yb6 1 0.900000 0.800000 0.325000 1\n Yb Yb7 1 0.500000 0.000000 0.225000 1\n Yb Yb8 1 0.100000 0.200000 0.125000 1\n Yb Yb9 1 0.700000 0.400000 0.025000 1\n Yb Yb10 1 0.300000 0.600000 0.425000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46281700\n_cell_length_b 6.65685981\n_cell_length_c 24.28273136\n_cell_angle_alpha 89.99999904\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.22461062\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb10\n_cell_volume 805.288964141\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.602796 0.205592 0.376333 1\n Yb Yb2 1 0.200752 0.401504 0.273304 1\n Yb Yb3 1 0.796165 0.592330 0.174055 1\n Yb Yb4 1 0.401524 0.803049 0.079501 1\n Yb Yb5 1 0.992440 0.984879 0.476044 1\n Yb Yb6 1 0.903835 0.807670 0.325945 1\n Yb Yb7 1 0.499248 0.998496 0.226696 1\n Yb Yb8 1 0.097204 0.194408 0.123667 1\n Yb Yb9 1 0.707560 0.415121 0.023956 1\n Yb Yb10 1 0.298476 0.596951 0.420499 1\n", "surface_energy": 0.5090796723811182, "surface_energy_EV_PER_ANG2": 0.03177425541546546, "tasks": { "OUC": 1810, "slab": 1947 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.66860602\n_cell_length_b 8.60903057\n_cell_length_c 26.39678109\n_cell_angle_alpha 93.73510161\n_cell_angle_beta 94.82421874\n_cell_angle_gamma 104.95974115\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb18\n_cell_volume 1452.94685598\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.208333 0.805556 0.402778 1\n Yb Yb2 1 0.875000 0.916667 0.291667 1\n Yb Yb3 1 0.041667 0.361111 0.347222 1\n Yb Yb4 1 0.458333 0.138889 0.319444 1\n Yb Yb5 1 0.625000 0.583333 0.375000 1\n Yb Yb6 1 0.291667 0.694445 0.263889 1\n Yb Yb7 1 0.708333 0.138889 0.569444 1\n Yb Yb8 1 0.375000 0.250000 0.458333 1\n Yb Yb9 1 0.541667 0.694445 0.513889 1\n Yb Yb10 1 0.958333 0.472222 0.486111 1\n Yb Yb11 1 0.125000 0.916667 0.541667 1\n Yb Yb12 1 0.791667 0.027778 0.430556 1\n Yb Yb13 1 0.208333 0.472222 0.736111 1\n Yb Yb14 1 0.875000 0.583333 0.625000 1\n Yb Yb15 1 0.041667 0.027778 0.680556 1\n Yb Yb16 1 0.458333 0.805556 0.652778 1\n Yb Yb17 1 0.625000 0.250000 0.708333 1\n Yb Yb18 1 0.291667 0.361111 0.597222 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.66860602\n_cell_length_b 8.60903057\n_cell_length_c 26.39678109\n_cell_angle_alpha 93.73510161\n_cell_angle_beta 94.82421874\n_cell_angle_gamma 104.95974115\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb18\n_cell_volume 1452.94685598\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.211125 0.806472 0.400742 1\n Yb Yb2 1 0.875777 0.915665 0.294009 1\n Yb Yb3 1 0.040968 0.362913 0.350043 1\n Yb Yb4 1 0.456081 0.141668 0.318980 1\n Yb Yb5 1 0.626504 0.585686 0.375507 1\n Yb Yb6 1 0.288521 0.682591 0.264933 1\n Yb Yb7 1 0.707412 0.138014 0.570748 1\n Yb Yb8 1 0.378120 0.249938 0.457567 1\n Yb Yb9 1 0.539627 0.694479 0.513827 1\n Yb Yb10 1 0.960373 0.472188 0.486173 1\n Yb Yb11 1 0.121880 0.916729 0.542433 1\n Yb Yb12 1 0.792588 0.028653 0.429252 1\n Yb Yb13 1 0.211479 0.484076 0.735067 1\n Yb Yb14 1 0.873496 0.580980 0.624493 1\n Yb Yb15 1 0.043919 0.024999 0.681020 1\n Yb Yb16 1 0.459032 0.803754 0.649957 1\n Yb Yb17 1 0.624223 0.251002 0.705991 1\n Yb Yb18 1 0.288875 0.360195 0.599258 1\n", "surface_energy": 0.5107812625410678, "surface_energy_EV_PER_ANG2": 0.031880460324614154, "tasks": { "OUC": 2772, "slab": 2773 } }, { "area_fraction": 0.42796650614493126, "initial_structure": "# generated using pymatgen\ndata_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84965054\n_cell_length_b 3.84965054\n_cell_length_c 21.77691500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb4\n_cell_volume 322.729726528\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.000000 0.000000 0.812500 1\n Yb Yb2 1 0.500000 0.500000 0.937500 1\n Yb Yb3 1 0.000000 0.000000 0.562500 1\n Yb Yb4 1 0.500000 0.500000 0.687500 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84965054\n_cell_length_b 3.84965054\n_cell_length_c 21.77691500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb4\n_cell_volume 322.729726528\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.000000 0.000000 0.813065 1\n Yb Yb2 1 0.500000 0.500000 0.937144 1\n Yb Yb3 1 0.000000 0.000000 0.562856 1\n Yb Yb4 1 0.500000 0.500000 0.686935 1\n", "surface_energy": 0.43245035798131404, "surface_energy_EV_PER_ANG2": 0.02699142958259944, "tasks": { "OUC": 1811, "slab": 1946 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85133769\n_cell_length_b 9.43439329\n_cell_length_c 35.69242371\n_cell_angle_alpha 95.02573027\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb16\n_cell_volume 1291.89951659\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.000000 0.515625 0.484375 1\n Yb Yb2 1 0.000000 0.453125 0.296875 1\n Yb Yb3 1 0.000000 0.140625 0.359375 1\n Yb Yb4 1 0.000000 0.828125 0.421875 1\n Yb Yb5 1 0.500000 0.796875 0.328125 1\n Yb Yb6 1 0.500000 0.484375 0.390625 1\n Yb Yb7 1 0.500000 0.171875 0.453125 1\n Yb Yb8 1 0.500000 0.109375 0.265625 1\n Yb Yb9 1 0.000000 0.265625 0.734375 1\n Yb Yb10 1 0.000000 0.203125 0.546875 1\n Yb Yb11 1 0.000000 0.890625 0.609375 1\n Yb Yb12 1 0.000000 0.578125 0.671875 1\n Yb Yb13 1 0.500000 0.546875 0.578125 1\n Yb Yb14 1 0.500000 0.234375 0.640625 1\n Yb Yb15 1 0.500000 0.921875 0.703125 1\n Yb Yb16 1 0.500000 0.859375 0.515625 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85133769\n_cell_length_b 9.43439329\n_cell_length_c 35.69242371\n_cell_angle_alpha 95.02573027\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb16\n_cell_volume 1291.89951659\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.000000 0.515911 0.484033 1\n Yb Yb2 1 0.000000 0.448809 0.297009 1\n Yb Yb3 1 0.000000 0.142139 0.359188 1\n Yb Yb4 1 0.000000 0.830577 0.422930 1\n Yb Yb5 1 0.500000 0.798057 0.330279 1\n Yb Yb6 1 0.500000 0.487439 0.390082 1\n Yb Yb7 1 0.500000 0.172750 0.453185 1\n Yb Yb8 1 0.500000 0.098328 0.267474 1\n Yb Yb9 1 0.000000 0.276672 0.732526 1\n Yb Yb10 1 0.000000 0.202250 0.546815 1\n Yb Yb11 1 0.000000 0.887561 0.609918 1\n Yb Yb12 1 0.000000 0.576943 0.669721 1\n Yb Yb13 1 0.500000 0.544423 0.577070 1\n Yb Yb14 1 0.500000 0.232861 0.640812 1\n Yb Yb15 1 0.500000 0.926191 0.702991 1\n Yb Yb16 1 0.500000 0.859089 0.515967 1\n", "surface_energy": 0.5005028452838208, "surface_energy_EV_PER_ANG2": 0.031238931949161764, "tasks": { "OUC": 2062, "slab": 2110 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84864645\n_cell_length_b 15.87353572\n_cell_length_c 24.65966863\n_cell_angle_alpha 105.36246959\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 89.99999745\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb18\n_cell_volume 1452.67076625\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.000000 0.597222 0.402778 1\n Yb Yb2 1 0.000000 0.986111 0.347222 1\n Yb Yb3 1 0.000000 0.375000 0.291667 1\n Yb Yb4 1 0.500000 0.791667 0.375000 1\n Yb Yb5 1 0.500000 0.180556 0.319444 1\n Yb Yb6 1 0.500000 0.569444 0.263889 1\n Yb Yb7 1 0.000000 0.430556 0.569444 1\n Yb Yb8 1 0.000000 0.819444 0.513889 1\n Yb Yb9 1 0.000000 0.208333 0.458333 1\n Yb Yb10 1 0.500000 0.625000 0.541667 1\n Yb Yb11 1 0.500000 0.013889 0.486111 1\n Yb Yb12 1 0.500000 0.402778 0.430555 1\n Yb Yb13 1 0.000000 0.263889 0.736111 1\n Yb Yb14 1 0.000000 0.652778 0.680555 1\n Yb Yb15 1 0.000000 0.041667 0.625000 1\n Yb Yb16 1 0.500000 0.458333 0.708333 1\n Yb Yb17 1 0.500000 0.847222 0.652778 1\n Yb Yb18 1 0.500000 0.236111 0.597222 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84864645\n_cell_length_b 15.87353572\n_cell_length_c 24.65966863\n_cell_angle_alpha 105.36246959\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 89.99999745\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb18\n_cell_volume 1452.67076625\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 1.000000 0.596552 0.401674 1\n Yb Yb2 1 1.000000 0.987049 0.348811 1\n Yb Yb3 1 1.000000 0.377556 0.293640 1\n Yb Yb4 1 0.500000 0.791241 0.376976 1\n Yb Yb5 1 0.500000 0.182725 0.321989 1\n Yb Yb6 1 0.500000 0.574435 0.266856 1\n Yb Yb7 1 0.000000 0.430713 0.570198 1\n Yb Yb8 1 1.000000 0.820739 0.515386 1\n Yb Yb9 1 0.000000 0.207508 0.457962 1\n Yb Yb10 1 0.500000 0.625826 0.542039 1\n Yb Yb11 1 0.500000 0.012594 0.484615 1\n Yb Yb12 1 0.500000 0.402622 0.429803 1\n Yb Yb13 1 0.000000 0.258897 0.733143 1\n Yb Yb14 1 1.000000 0.650608 0.678009 1\n Yb Yb15 1 0.000000 0.042091 0.623023 1\n Yb Yb16 1 0.500000 0.455777 0.706359 1\n Yb Yb17 1 0.500000 0.846284 0.651188 1\n Yb Yb18 1 0.500000 0.236782 0.598326 1\n", "surface_energy": 0.48472044649210283, "surface_energy_EV_PER_ANG2": 0.03025387205091197, "tasks": { "OUC": 2651, "slab": 2653 } }, { "area_fraction": 0.184261372072634, "initial_structure": "# generated using pymatgen\ndata_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85229756\n_cell_length_b 11.52686672\n_cell_length_c 32.63873273\n_cell_angle_alpha 90.04702084\n_cell_angle_beta 90.02817381\n_cell_angle_gamma 89.96243508\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb18\n_cell_volume 1449.31935962\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.000003 0.444446 0.708333 1\n Yb Yb2 1 0.999997 0.888890 0.652778 1\n Yb Yb3 1 0.000000 0.000000 0.263889 1\n Yb Yb4 1 0.000006 0.333330 0.597222 1\n Yb Yb5 1 0.000004 0.777779 0.541667 1\n Yb Yb6 1 0.999996 0.222221 0.486111 1\n Yb Yb7 1 0.999994 0.666670 0.430555 1\n Yb Yb8 1 0.000003 0.111110 0.375000 1\n Yb Yb9 1 0.999997 0.555554 0.319444 1\n Yb Yb10 1 0.500003 0.611110 0.625000 1\n Yb Yb11 1 0.499997 0.055554 0.569444 1\n Yb Yb12 1 0.499994 0.166670 0.680555 1\n Yb Yb13 1 0.500000 0.500000 0.513889 1\n Yb Yb14 1 0.500003 0.944446 0.458333 1\n Yb Yb15 1 0.499997 0.388890 0.402778 1\n Yb Yb16 1 0.500006 0.833330 0.347222 1\n Yb Yb17 1 0.500004 0.277779 0.291667 1\n Yb Yb18 1 0.499996 0.722221 0.736111 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85229756\n_cell_length_b 11.52686672\n_cell_length_c 32.63873273\n_cell_angle_alpha 90.04702084\n_cell_angle_beta 90.02817381\n_cell_angle_gamma 89.96243508\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb18\n_cell_volume 1449.31935962\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.001325 0.463672 0.710734 1\n Yb Yb2 1 0.000856 0.897804 0.647170 1\n Yb Yb3 1 0.998728 0.957881 0.267536 1\n Yb Yb4 1 0.000497 0.333066 0.602424 1\n Yb Yb5 1 0.000190 0.777662 0.541158 1\n Yb Yb6 1 0.999981 0.226743 0.483907 1\n Yb Yb7 1 0.999591 0.658379 0.431885 1\n Yb Yb8 1 0.999321 0.104223 0.373119 1\n Yb Yb9 1 0.998933 0.562847 0.312947 1\n Yb Yb10 1 0.500676 0.618067 0.626883 1\n Yb Yb11 1 0.500402 0.063879 0.568109 1\n Yb Yb12 1 0.501084 0.159368 0.687063 1\n Yb Yb13 1 0.500041 0.495459 0.516089 1\n Yb Yb14 1 0.499844 0.944503 0.458837 1\n Yb Yb15 1 0.499514 0.389114 0.397568 1\n Yb Yb16 1 0.499100 0.824430 0.352840 1\n Yb Yb17 1 0.498695 0.258561 0.289269 1\n Yb Yb18 1 0.501221 0.764342 0.732459 1\n", "surface_energy": 0.48475324789509644, "surface_energy_EV_PER_ANG2": 0.030255919353550927, "tasks": { "OUC": 1812, "slab": 2114 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85223713\n_cell_length_b 8.58481518\n_cell_length_c 45.08373636\n_cell_angle_alpha 86.62884078\n_cell_angle_beta 87.55139938\n_cell_angle_gamma 77.03455170\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb18\n_cell_volume 1449.75905533\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.069445 0.597223 0.263889 1\n Yb Yb2 1 0.902778 0.763890 0.430556 1\n Yb Yb3 1 0.736112 0.930556 0.597222 1\n Yb Yb4 1 0.374999 0.958333 0.291667 1\n Yb Yb5 1 0.208333 0.124999 0.458333 1\n Yb Yb6 1 0.041666 0.291666 0.625000 1\n Yb Yb7 1 0.263889 0.736111 0.736111 1\n Yb Yb8 1 0.597222 0.402778 0.402778 1\n Yb Yb9 1 0.430556 0.569444 0.569444 1\n Yb Yb10 1 0.680556 0.319444 0.319444 1\n Yb Yb11 1 0.513889 0.486111 0.486111 1\n Yb Yb12 1 0.347222 0.652778 0.652778 1\n Yb Yb13 1 0.986112 0.680556 0.347222 1\n Yb Yb14 1 0.819445 0.847223 0.513889 1\n Yb Yb15 1 0.652778 0.013890 0.680556 1\n Yb Yb16 1 0.291666 0.041666 0.375000 1\n Yb Yb17 1 0.124999 0.208333 0.541667 1\n Yb Yb18 1 0.958333 0.374999 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85223713\n_cell_length_b 8.58481518\n_cell_length_c 45.08373636\n_cell_angle_alpha 86.62884078\n_cell_angle_beta 87.55139938\n_cell_angle_gamma 77.03455170\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb18\n_cell_volume 1449.75905533\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.079299 0.575893 0.265242 1\n Yb Yb2 1 0.902142 0.765760 0.430184 1\n Yb Yb3 1 0.737691 0.928035 0.597142 1\n Yb Yb4 1 0.371201 0.967696 0.290050 1\n Yb Yb5 1 0.208277 0.125014 0.458348 1\n Yb Yb6 1 0.041082 0.292161 0.625635 1\n Yb Yb7 1 0.254002 0.757456 0.734754 1\n Yb Yb8 1 0.595723 0.405303 0.402856 1\n Yb Yb9 1 0.431238 0.567552 0.569816 1\n Yb Yb10 1 0.679139 0.319979 0.321722 1\n Yb Yb11 1 0.513491 0.486489 0.486050 1\n Yb Yb12 1 0.349288 0.647227 0.654051 1\n Yb Yb13 1 0.984128 0.686093 0.345953 1\n Yb Yb14 1 0.819755 0.846823 0.513954 1\n Yb Yb15 1 0.654130 0.013407 0.678274 1\n Yb Yb16 1 0.292259 0.041142 0.374371 1\n Yb Yb17 1 0.125077 0.208316 0.541654 1\n Yb Yb18 1 0.962079 0.365652 0.709944 1\n", "surface_energy": 0.5053672646438405, "surface_energy_EV_PER_ANG2": 0.03154254513896025, "tasks": { "OUC": 2314, "slab": 2536 } }, { "area_fraction": 0.008415096879822734, "initial_structure": "# generated using pymatgen\ndata_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85511647\n_cell_length_b 18.04197428\n_cell_length_c 37.67951172\n_cell_angle_alpha 99.99646135\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb32\n_cell_volume 2580.97035938\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.000000 0.625000 0.726562 1\n Yb Yb2 1 0.000000 0.875000 0.664062 1\n Yb Yb3 1 0.000000 0.250000 0.695312 1\n Yb Yb4 1 0.000000 0.500000 0.632812 1\n Yb Yb5 1 0.000000 0.750000 0.570312 1\n Yb Yb6 1 0.000000 0.000000 0.507812 1\n Yb Yb7 1 0.000000 0.125000 0.601562 1\n Yb Yb8 1 0.000000 0.375000 0.539062 1\n Yb Yb9 1 0.500000 0.687500 0.648438 1\n Yb Yb10 1 0.500000 0.937500 0.585938 1\n Yb Yb11 1 0.500000 0.312500 0.617188 1\n Yb Yb12 1 0.500000 0.562500 0.554688 1\n Yb Yb13 1 0.500000 0.812500 0.742188 1\n Yb Yb14 1 0.500000 0.062500 0.679688 1\n Yb Yb15 1 0.500000 0.187500 0.523438 1\n Yb Yb16 1 0.500000 0.437500 0.710938 1\n Yb Yb17 1 0.000000 0.625000 0.476562 1\n Yb Yb18 1 0.000000 0.875000 0.414062 1\n Yb Yb19 1 0.000000 0.250000 0.445312 1\n Yb Yb20 1 0.000000 0.500000 0.382812 1\n Yb Yb21 1 0.000000 0.750000 0.320312 1\n Yb Yb22 1 0.000000 0.000000 0.257813 1\n Yb Yb23 1 0.000000 0.125000 0.351562 1\n Yb Yb24 1 0.000000 0.375000 0.289062 1\n Yb Yb25 1 0.500000 0.687500 0.398438 1\n Yb Yb26 1 0.500000 0.937500 0.335938 1\n Yb Yb27 1 0.500000 0.312500 0.367188 1\n Yb Yb28 1 0.500000 0.562500 0.304688 1\n Yb Yb29 1 0.500000 0.812500 0.492188 1\n Yb Yb30 1 0.500000 0.062500 0.429688 1\n Yb Yb31 1 0.500000 0.187500 0.273438 1\n Yb Yb32 1 0.500000 0.437500 0.460938 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85511647\n_cell_length_b 18.04197428\n_cell_length_c 37.67951172\n_cell_angle_alpha 99.99646135\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb32\n_cell_volume 2580.97035938\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.000000 0.638108 0.725486 1\n Yb Yb2 1 0.000000 0.868895 0.658351 1\n Yb Yb3 1 0.000000 0.246295 0.693365 1\n Yb Yb4 1 0.000000 0.502827 0.632650 1\n Yb Yb5 1 0.000000 0.746880 0.568092 1\n Yb Yb6 1 0.000000 0.000148 0.508548 1\n Yb Yb7 1 0.000000 0.120477 0.603823 1\n Yb Yb8 1 0.000000 0.374908 0.538741 1\n Yb Yb9 1 0.500000 0.688989 0.647671 1\n Yb Yb10 1 0.500000 0.935112 0.585060 1\n Yb Yb11 1 0.500000 0.312984 0.617139 1\n Yb Yb12 1 0.500000 0.561506 0.553756 1\n Yb Yb13 1 0.500000 0.835387 0.737624 1\n Yb Yb14 1 0.500000 0.049373 0.684213 1\n Yb Yb15 1 0.500000 0.187152 0.524496 1\n Yb Yb16 1 0.500000 0.441105 0.708487 1\n Yb Yb17 1 0.000000 0.625348 0.475504 1\n Yb Yb18 1 0.000000 0.877388 0.414940 1\n Yb Yb19 1 0.000000 0.250994 0.446244 1\n Yb Yb20 1 0.000000 0.499516 0.382861 1\n Yb Yb21 1 0.000000 0.763127 0.315787 1\n Yb Yb22 1 0.000000 0.977113 0.262377 1\n Yb Yb23 1 0.000000 0.123511 0.352329 1\n Yb Yb24 1 0.000000 0.371395 0.291513 1\n Yb Yb25 1 0.500000 0.692023 0.396177 1\n Yb Yb26 1 0.500000 0.943605 0.341649 1\n Yb Yb27 1 0.500000 0.309673 0.367350 1\n Yb Yb28 1 0.500000 0.566205 0.306635 1\n Yb Yb29 1 0.500000 0.812352 0.491452 1\n Yb Yb30 1 0.500000 0.065620 0.431908 1\n Yb Yb31 1 0.500000 0.174392 0.274514 1\n Yb Yb32 1 0.500000 0.437592 0.461259 1\n", "surface_energy": 0.4764111073636152, "surface_energy_EV_PER_ANG2": 0.029735243871225732, "tasks": { "OUC": 2774, "slab": 2817 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84975519\n_cell_length_b 6.66817246\n_cell_length_c 29.57506036\n_cell_angle_alpha 92.16121115\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.77813448\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb9\n_cell_volume 726.332264995\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.611111 0.222222 0.388889 1\n Yb Yb2 1 0.055556 0.111111 0.277778 1\n Yb Yb3 1 0.333333 0.666667 0.333333 1\n Yb Yb4 1 0.444444 0.888889 0.555556 1\n Yb Yb5 1 0.888889 0.777778 0.444444 1\n Yb Yb6 1 0.166667 0.333333 0.500000 1\n Yb Yb7 1 0.277778 0.555556 0.722222 1\n Yb Yb8 1 0.722222 0.444445 0.611111 1\n Yb Yb9 1 0.000000 0.000000 0.666667 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84975519\n_cell_length_b 6.66817246\n_cell_length_c 29.57506036\n_cell_angle_alpha 92.16121115\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.77813448\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb9\n_cell_volume 726.332264995\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.609443 0.218885 0.387408 1\n Yb Yb2 1 0.058529 0.117057 0.278540 1\n Yb Yb3 1 0.332487 0.664976 0.334204 1\n Yb Yb4 1 0.444279 0.888559 0.555516 1\n Yb Yb5 1 0.889054 0.778108 0.444485 1\n Yb Yb6 1 0.166667 0.333333 0.500000 1\n Yb Yb7 1 0.274805 0.549610 0.721460 1\n Yb Yb8 1 0.723890 0.447782 0.612592 1\n Yb Yb9 1 0.000846 0.001691 0.665796 1\n", "surface_energy": 0.5049775505166074, "surface_energy_EV_PER_ANG2": 0.03151822109522108, "tasks": { "OUC": 2338, "slab": 2518 } }, { "area_fraction": 0.3517029999336462, "initial_structure": "# generated using pymatgen\ndata_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85381822\n_cell_length_b 3.85381822\n_cell_length_c 37.68660233\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb6\n_cell_volume 484.730189647\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.333334 0.666668 0.041667 1\n Yb Yb2 1 0.000000 0.000000 0.208333 1\n Yb Yb3 1 0.666666 0.333332 0.125000 1\n Yb Yb4 1 0.333334 0.666668 0.291667 1\n Yb Yb5 1 0.000000 0.000000 0.458333 1\n Yb Yb6 1 0.666666 0.333332 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85381822\n_cell_length_b 3.85381822\n_cell_length_c 37.68660233\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb6\n_cell_volume 484.730189647\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.333334 0.666668 0.045271 1\n Yb Yb2 1 0.000000 0.000000 0.208804 1\n Yb Yb3 1 0.666666 0.333332 0.126173 1\n Yb Yb4 1 0.333334 0.666668 0.291196 1\n Yb Yb5 1 0.000000 0.000000 0.454729 1\n Yb Yb6 1 0.666666 0.333332 0.373827 1\n", "surface_energy": 0.45119165095036823, "surface_energy_EV_PER_ANG2": 0.02816116913796119, "tasks": { "OUC": 1808, "slab": 2040 } } ], "weighted_surface_energy": 0.4511867735169387, "weighted_surface_energy_EV_PER_ANG2": 0.028160864712497027 }, { "e_above_hull": 0, "material_id": "mp-39", "polymorph": 0, "pretty_formula": "Tl", "shape_factor": 5.095143988694857, "spacegroup": { "number": 229, "symbol": "Im-3m" }, "surface_anisotropy": 0.0, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01531100\n_cell_length_b 14.23976559\n_cell_length_c 28.47953036\n_cell_angle_alpha 89.99999888\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl26\n_cell_volume 1628.37659706\n_cell_formula_units_Z 26\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.000000 0.384616 0.461549 1\n Tl Tl2 1 0.000000 0.153874 0.384637 1\n Tl Tl3 1 0.000000 0.769274 0.423063 1\n Tl Tl4 1 0.000000 0.538509 0.346147 1\n Tl Tl5 1 0.000000 0.307707 0.269255 1\n Tl Tl6 1 0.000000 0.076902 0.192308 1\n Tl Tl7 1 0.000000 0.923098 0.307692 1\n Tl Tl8 1 0.000000 0.692293 0.230746 1\n Tl Tl9 1 0.000000 0.461491 0.153854 1\n Tl Tl10 1 0.000000 0.230726 0.076937 1\n Tl Tl11 1 0.000000 0.000000 0.500000 1\n Tl Tl12 1 0.000000 0.846126 0.115363 1\n Tl Tl13 1 0.000000 0.615384 0.038451 1\n Tl Tl14 1 0.500000 0.346126 0.365363 1\n Tl Tl15 1 0.500000 0.115384 0.288451 1\n Tl Tl16 1 0.500000 0.730726 0.326937 1\n Tl Tl17 1 0.500000 0.500000 0.250000 1\n Tl Tl18 1 0.500000 0.269274 0.173063 1\n Tl Tl19 1 0.500000 0.038509 0.096146 1\n Tl Tl20 1 0.500000 0.884616 0.211549 1\n Tl Tl21 1 0.500000 0.653874 0.134637 1\n Tl Tl22 1 0.500000 0.423098 0.057692 1\n Tl Tl23 1 0.500000 0.192293 0.480745 1\n Tl Tl24 1 0.500000 0.961491 0.403853 1\n Tl Tl25 1 0.500000 0.807707 0.019254 1\n Tl Tl26 1 0.500000 0.576902 0.442308 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01531100\n_cell_length_b 14.23976559\n_cell_length_c 28.47953036\n_cell_angle_alpha 89.99999888\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl26\n_cell_volume 1628.37659706\n_cell_formula_units_Z 26\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.000003 0.386231 0.461873 1\n Tl Tl2 1 0.000004 0.149672 0.380729 1\n Tl Tl3 1 0.000003 0.770114 0.432074 1\n Tl Tl4 1 0.000002 0.536219 0.348875 1\n Tl Tl5 1 0.000001 0.307494 0.267850 1\n Tl Tl6 1 0.000000 0.078599 0.186860 1\n Tl Tl7 1 0.000003 0.921597 0.307448 1\n Tl Tl8 1 0.000002 0.692793 0.234666 1\n Tl Tl9 1 0.000002 0.463035 0.153724 1\n Tl Tl10 1 0.000002 0.230510 0.072954 1\n Tl Tl11 1 0.999952 0.007595 0.493096 1\n Tl Tl12 1 0.000002 0.851363 0.117888 1\n Tl Tl13 1 0.000002 0.610346 0.043401 1\n Tl Tl14 1 0.500002 0.344428 0.365330 1\n Tl Tl15 1 0.500002 0.114969 0.284636 1\n Tl Tl16 1 0.500003 0.729142 0.332430 1\n Tl Tl17 1 0.500003 0.500170 0.251256 1\n Tl Tl18 1 0.500002 0.271504 0.170384 1\n Tl Tl19 1 0.500002 0.037523 0.087249 1\n Tl Tl20 1 0.500003 0.885982 0.211650 1\n Tl Tl21 1 0.500003 0.657791 0.138589 1\n Tl Tl22 1 0.500002 0.421526 0.057254 1\n Tl Tl23 1 0.499997 0.197631 0.475790 1\n Tl Tl24 1 0.499994 0.956291 0.401440 1\n Tl Tl25 1 0.500005 0.800407 0.026234 1\n Tl Tl26 1 0.500002 0.577068 0.446320 1\n", "surface_energy": 0.30872289310024037, "surface_energy_EV_PER_ANG2": 0.01926896827776836, "tasks": { "OUC": 708, "slab": 749 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.44181399\n_cell_length_b 3.44181399\n_cell_length_c 22.88001817\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 112.39451212\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl4\n_cell_volume 250.597559869\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.500000 0.500000 0.875000 1\n Tl Tl2 1 0.000000 0.000000 0.000000 1\n Tl Tl3 1 0.500000 0.500000 0.625000 1\n Tl Tl4 1 0.000000 0.000000 0.750000 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.44181399\n_cell_length_b 3.44181399\n_cell_length_c 22.88001817\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 112.39451212\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl4\n_cell_volume 250.597559869\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.500000 0.500000 0.872054 1\n Tl Tl2 1 0.000000 0.000000 0.993511 1\n Tl Tl3 1 0.500000 0.500000 0.631489 1\n Tl Tl4 1 0.000000 0.000000 0.752946 1\n", "surface_energy": 0.25872901379047875, "surface_energy_EV_PER_ANG2": 0.016148595619853455, "tasks": { "OUC": 241, "slab": 371 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84873000\n_cell_length_b 6.66075530\n_cell_length_c 25.50685508\n_cell_angle_alpha 89.99999728\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.79276615\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl10\n_cell_volume 625.995619091\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.700000 0.400000 0.450000 1\n Tl Tl2 1 0.400000 0.800000 0.400000 1\n Tl Tl3 1 0.100000 0.200000 0.350000 1\n Tl Tl4 1 0.800000 0.600000 0.300000 1\n Tl Tl5 1 0.500000 0.000000 0.250000 1\n Tl Tl6 1 0.200000 0.400000 0.200000 1\n Tl Tl7 1 0.900000 0.800000 0.150000 1\n Tl Tl8 1 0.600000 0.200000 0.100000 1\n Tl Tl9 1 0.300000 0.600000 0.050000 1\n Tl Tl10 1 0.000000 0.000000 0.000000 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84873000\n_cell_length_b 6.66075530\n_cell_length_c 25.50685508\n_cell_angle_alpha 89.99999728\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.79276615\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl10\n_cell_volume 625.995619091\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.712927 0.425855 0.436587 1\n Tl Tl2 1 0.438566 0.877132 0.417343 1\n Tl Tl3 1 0.101290 0.202579 0.336467 1\n Tl Tl4 1 0.826269 0.652538 0.313982 1\n Tl Tl5 1 0.486663 0.973327 0.237734 1\n Tl Tl6 1 0.213337 0.426673 0.212266 1\n Tl Tl7 1 0.873731 0.747462 0.136018 1\n Tl Tl8 1 0.598710 0.197421 0.113533 1\n Tl Tl9 1 0.261434 0.522868 0.032657 1\n Tl Tl10 1 0.987073 0.974145 0.013413 1\n", "surface_energy": 0.2800731687349246, "surface_energy_EV_PER_ANG2": 0.017480793049108434, "tasks": { "OUC": 703, "slab": 730 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05565300\n_cell_length_b 8.78966123\n_cell_length_c 35.15864490\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl20\n_cell_volume 1253.32890147\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.000000 0.600000 0.200000 1\n Tl Tl2 1 0.000000 0.200000 0.150000 1\n Tl Tl3 1 0.000000 0.800000 0.100000 1\n Tl Tl4 1 0.000000 0.400000 0.050000 1\n Tl Tl5 1 0.000000 0.000000 0.000000 1\n Tl Tl6 1 0.500000 0.500000 0.125000 1\n Tl Tl7 1 0.500000 0.100000 0.075000 1\n Tl Tl8 1 0.500000 0.700000 0.025000 1\n Tl Tl9 1 0.500000 0.300000 0.225000 1\n Tl Tl10 1 0.500000 0.900000 0.175000 1\n Tl Tl11 1 0.000000 0.600000 0.450000 1\n Tl Tl12 1 0.000000 0.200000 0.400000 1\n Tl Tl13 1 0.000000 0.800000 0.350000 1\n Tl Tl14 1 0.000000 0.400000 0.300000 1\n Tl Tl15 1 0.000000 0.000000 0.250000 1\n Tl Tl16 1 0.500000 0.500000 0.375000 1\n Tl Tl17 1 0.500000 0.100000 0.325000 1\n Tl Tl18 1 0.500000 0.700000 0.275000 1\n Tl Tl19 1 0.500000 0.300000 0.475000 1\n Tl Tl20 1 0.500000 0.900000 0.425000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05565300\n_cell_length_b 8.78966123\n_cell_length_c 35.15864490\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl20\n_cell_volume 1253.32890147\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.000000 0.603140 0.198822 1\n Tl Tl2 1 0.000000 0.210221 0.149390 1\n Tl Tl3 1 0.000000 0.803654 0.100008 1\n Tl Tl4 1 0.000000 0.387262 0.044422 1\n Tl Tl5 1 0.000000 0.989536 0.004277 1\n Tl Tl6 1 0.500000 0.505296 0.122229 1\n Tl Tl7 1 0.500000 0.101897 0.076725 1\n Tl Tl8 1 0.500000 0.686970 0.025631 1\n Tl Tl9 1 0.500000 0.302871 0.224861 1\n Tl Tl10 1 0.500000 0.907278 0.174672 1\n Tl Tl11 1 0.000000 0.613030 0.449369 1\n Tl Tl12 1 0.000000 0.198103 0.398275 1\n Tl Tl13 1 0.000000 0.794704 0.352771 1\n Tl Tl14 1 0.000000 0.392722 0.300328 1\n Tl Tl15 1 0.000000 0.997129 0.250139 1\n Tl Tl16 1 0.500000 0.496346 0.374992 1\n Tl Tl17 1 0.500000 0.089779 0.325610 1\n Tl Tl18 1 0.500000 0.696860 0.276178 1\n Tl Tl19 1 0.500000 0.310464 0.470723 1\n Tl Tl20 1 0.500000 0.912738 0.430578 1\n", "surface_energy": 0.29430365661271485, "surface_energy_EV_PER_ANG2": 0.018368990282364064, "tasks": { "OUC": 243, "slab": 324 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.69882068\n_cell_length_b 8.71380982\n_cell_length_c 23.92681125\n_cell_angle_alpha 90.61898522\n_cell_angle_beta 89.96001216\n_cell_angle_gamma 71.61719052\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl18\n_cell_volume 1127.4603458\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.777844 0.444561 0.055589 1\n Tl Tl2 1 0.555620 0.888922 0.111160 1\n Tl Tl3 1 0.000000 0.000000 0.000000 1\n Tl Tl4 1 0.333080 0.333299 0.166709 1\n Tl Tl5 1 0.111106 0.777720 0.222213 1\n Tl Tl6 1 0.888894 0.222280 0.277787 1\n Tl Tl7 1 0.666920 0.666701 0.333291 1\n Tl Tl8 1 0.444380 0.111078 0.388840 1\n Tl Tl9 1 0.222156 0.555439 0.444411 1\n Tl Tl10 1 0.722156 0.555439 0.194411 1\n Tl Tl11 1 0.500000 0.000000 0.250000 1\n Tl Tl12 1 0.944380 0.111078 0.138840 1\n Tl Tl13 1 0.277844 0.444561 0.305589 1\n Tl Tl14 1 0.055620 0.888922 0.361160 1\n Tl Tl15 1 0.833080 0.333299 0.416709 1\n Tl Tl16 1 0.611106 0.777720 0.472213 1\n Tl Tl17 1 0.388894 0.222280 0.027787 1\n Tl Tl18 1 0.166920 0.666701 0.083291 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.69882068\n_cell_length_b 8.71380982\n_cell_length_c 23.92681125\n_cell_angle_alpha 90.61898522\n_cell_angle_beta 89.96001216\n_cell_angle_gamma 71.61719052\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl18\n_cell_volume 1127.4603458\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.780346 0.436951 0.053005 1\n Tl Tl2 1 0.552254 0.889083 0.107295 1\n Tl Tl3 1 0.993256 0.000364 0.016621 1\n Tl Tl4 1 0.331703 0.335243 0.168406 1\n Tl Tl5 1 0.110101 0.779842 0.222544 1\n Tl Tl6 1 0.890637 0.219823 0.282205 1\n Tl Tl7 1 0.674591 0.655051 0.324482 1\n Tl Tl8 1 0.438751 0.124536 0.388657 1\n Tl Tl9 1 0.228728 0.549655 0.443272 1\n Tl Tl10 1 0.720745 0.557939 0.190028 1\n Tl Tl11 1 0.500831 0.997562 0.249505 1\n Tl Tl12 1 0.936475 0.122770 0.147857 1\n Tl Tl13 1 0.279526 0.442681 0.304068 1\n Tl Tl14 1 0.059214 0.888345 0.364655 1\n Tl Tl15 1 0.830277 0.340936 0.419174 1\n Tl Tl16 1 0.618129 0.777629 0.455742 1\n Tl Tl17 1 0.381892 0.228707 0.029105 1\n Tl Tl18 1 0.172543 0.652884 0.083381 1\n", "surface_energy": 0.29472692964115216, "surface_energy_EV_PER_ANG2": 0.018395408908063928, "tasks": { "OUC": 242, "slab": 327 } }, { "area_fraction": 1.0, "initial_structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.44428328\n_cell_length_b 5.66527023\n_cell_length_c 38.58067499\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 89.75399447\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl12\n_cell_volume 752.809882956\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.000000 0.000000 0.000000 1\n Tl Tl2 1 0.333330 0.500000 0.958341 1\n Tl Tl3 1 0.666670 0.000000 0.916659 1\n Tl Tl4 1 0.000000 0.500000 0.875000 1\n Tl Tl5 1 0.333330 0.000000 0.833341 1\n Tl Tl6 1 0.666670 0.500000 0.791659 1\n Tl Tl7 1 0.000000 0.000000 0.750000 1\n Tl Tl8 1 0.333330 0.500000 0.708341 1\n Tl Tl9 1 0.666670 0.000000 0.666659 1\n Tl Tl10 1 0.000000 0.500000 0.625000 1\n Tl Tl11 1 0.333330 0.000000 0.583341 1\n Tl Tl12 1 0.666670 0.500000 0.541659 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.44428328\n_cell_length_b 5.66527023\n_cell_length_c 38.58067499\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 89.75399447\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl12\n_cell_volume 752.809882956\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.005574 0.999996 0.992983 1\n Tl Tl2 1 0.508947 0.499995 0.964379 1\n Tl Tl3 1 0.533108 0.000007 0.912965 1\n Tl Tl4 1 0.018796 0.500005 0.881116 1\n Tl Tl5 1 0.318324 0.000000 0.828680 1\n Tl Tl6 1 0.798385 0.499998 0.795737 1\n Tl Tl7 1 0.871464 0.999995 0.745789 1\n Tl Tl8 1 0.349977 0.499998 0.712958 1\n Tl Tl9 1 0.645766 0.000002 0.660462 1\n Tl Tl10 1 0.132099 0.500005 0.628779 1\n Tl Tl11 1 0.155952 0.999998 0.577342 1\n Tl Tl12 1 0.661608 0.500000 0.548812 1\n", "surface_energy": 0.21757946689887503, "surface_energy_EV_PER_ANG2": 0.013580242797889582, "tasks": { "OUC": 258, "slab": 1297 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.62949912\n_cell_length_b 11.86398091\n_cell_length_c 32.77797731\n_cell_angle_alpha 90.50789358\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.72438964\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl29\n_cell_volume 2126.59073894\n_cell_formula_units_Z 29\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.882327 0.764654 0.330882 1\n Tl Tl2 1 0.000000 0.000000 0.742647 1\n Tl Tl3 1 0.176470 0.352940 0.360293 1\n Tl Tl4 1 0.764705 0.529410 0.419105 1\n Tl Tl5 1 0.941167 0.882335 0.536766 1\n Tl Tl6 1 0.470599 0.941198 0.389702 1\n Tl Tl7 1 0.058833 0.117665 0.448529 1\n Tl Tl8 1 0.647070 0.294139 0.507358 1\n Tl Tl9 1 0.235295 0.470590 0.566189 1\n Tl Tl10 1 0.823530 0.647060 0.625002 1\n Tl Tl11 1 0.352930 0.705861 0.477937 1\n Tl Tl12 1 0.529401 0.058802 0.595592 1\n Tl Tl13 1 0.117673 0.235346 0.654412 1\n Tl Tl14 1 0.705889 0.411777 0.713240 1\n Tl Tl15 1 0.411765 0.823531 0.683807 1\n Tl Tl16 1 0.323530 0.647060 0.375001 1\n Tl Tl17 1 0.911765 0.823531 0.433807 1\n Tl Tl18 1 0.029401 0.058802 0.345592 1\n Tl Tl19 1 0.617673 0.235346 0.404412 1\n Tl Tl20 1 0.205889 0.411777 0.463240 1\n Tl Tl21 1 0.794111 0.588223 0.522054 1\n Tl Tl22 1 0.970599 0.941198 0.639702 1\n Tl Tl23 1 0.500000 0.000000 0.492647 1\n Tl Tl24 1 0.088235 0.176469 0.551487 1\n Tl Tl25 1 0.676470 0.352940 0.610293 1\n Tl Tl26 1 0.264705 0.529410 0.669105 1\n Tl Tl27 1 0.852930 0.705861 0.727937 1\n Tl Tl28 1 0.382327 0.764654 0.580882 1\n Tl Tl29 1 0.558833 0.117665 0.698529 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.62949912\n_cell_length_b 11.86398091\n_cell_length_c 32.77797731\n_cell_angle_alpha 90.50789358\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 103.72438964\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl29\n_cell_volume 2126.59073894\n_cell_formula_units_Z 29\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.883231 0.770253 0.336358 1\n Tl Tl2 1 0.998991 0.994522 0.737122 1\n Tl Tl3 1 0.169944 0.352842 0.370228 1\n Tl Tl4 1 0.762733 0.525912 0.411125 1\n Tl Tl5 1 0.941305 0.882359 0.536802 1\n Tl Tl6 1 0.462020 0.933101 0.384950 1\n Tl Tl7 1 0.063632 0.129859 0.454901 1\n Tl Tl8 1 0.649752 0.295361 0.502130 1\n Tl Tl9 1 0.232951 0.469350 0.571384 1\n Tl Tl10 1 0.818536 0.634826 0.618650 1\n Tl Tl11 1 0.355893 0.715516 0.478517 1\n Tl Tl12 1 0.526685 0.049322 0.594966 1\n Tl Tl13 1 0.119553 0.238815 0.662327 1\n Tl Tl14 1 0.711850 0.411795 0.703368 1\n Tl Tl15 1 0.420378 0.831431 0.688640 1\n Tl Tl16 1 0.323368 0.646843 0.376600 1\n Tl Tl17 1 0.912649 0.830900 0.436110 1\n Tl Tl18 1 0.024234 0.061748 0.352115 1\n Tl Tl19 1 0.605732 0.220949 0.399640 1\n Tl Tl20 1 0.215717 0.428351 0.468909 1\n Tl Tl21 1 0.792018 0.587007 0.516556 1\n Tl Tl22 1 0.969745 0.933780 0.637360 1\n Tl Tl23 1 0.500995 0.002926 0.490491 1\n Tl Tl24 1 0.090887 0.177714 0.556915 1\n Tl Tl25 1 0.667286 0.336633 0.604670 1\n Tl Tl26 1 0.276143 0.543539 0.673903 1\n Tl Tl27 1 0.858010 0.702875 0.721447 1\n Tl Tl28 1 0.381151 0.761866 0.583123 1\n Tl Tl29 1 0.558731 0.117852 0.696841 1\n", "surface_energy": 0.2858711572079115, "surface_energy_EV_PER_ANG2": 0.017842675042500405, "tasks": { "OUC": 745, "slab": 2815 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97705900\n_cell_length_b 3.97705900\n_cell_length_c 23.86235500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl6\n_cell_volume 377.430828218\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.000000 0.000000 0.000000 1\n Tl Tl2 1 0.500000 0.500000 0.083333 1\n Tl Tl3 1 0.000000 0.000000 0.166667 1\n Tl Tl4 1 0.500000 0.500000 0.250000 1\n Tl Tl5 1 0.000000 0.000000 0.333333 1\n Tl Tl6 1 0.500000 0.500000 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97705900\n_cell_length_b 3.97705900\n_cell_length_c 23.86235500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl6\n_cell_volume 377.430828218\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.000000 0.000000 0.004922 1\n Tl Tl2 1 0.500000 0.500000 0.085145 1\n Tl Tl3 1 0.000000 0.000000 0.168648 1\n Tl Tl4 1 0.500000 0.500000 0.248019 1\n Tl Tl5 1 0.000000 0.000000 0.331521 1\n Tl Tl6 1 0.500000 0.500000 0.411745 1\n", "surface_energy": 0.33567820424901607, "surface_energy_EV_PER_ANG2": 0.020951386546874465, "tasks": { "OUC": 244, "slab": 322 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.63483265\n_cell_length_b 12.66014491\n_cell_length_c 34.20393750\n_cell_angle_alpha 89.07899360\n_cell_angle_beta 89.59679221\n_cell_angle_gamma 77.33260366\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl38\n_cell_volume 2380.31892074\n_cell_formula_units_Z 38\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.842255 0.315743 0.019770 1\n Tl Tl2 1 0.684241 0.631652 0.046043 1\n Tl Tl3 1 0.526305 0.947345 0.072349 1\n Tl Tl4 1 0.000000 0.000000 0.493412 1\n Tl Tl5 1 0.368557 0.263193 0.098677 1\n Tl Tl6 1 0.210568 0.578897 0.124992 1\n Tl Tl7 1 0.052627 0.894794 0.151313 1\n Tl Tl8 1 0.894807 0.210613 0.177644 1\n Tl Tl9 1 0.736760 0.526279 0.203940 1\n Tl Tl10 1 0.578879 0.842154 0.230236 1\n Tl Tl11 1 0.421121 0.157846 0.256588 1\n Tl Tl12 1 0.263240 0.473721 0.282884 1\n Tl Tl13 1 0.105193 0.789387 0.309180 1\n Tl Tl14 1 0.947373 0.105206 0.335511 1\n Tl Tl15 1 0.789432 0.421103 0.361832 1\n Tl Tl16 1 0.631443 0.736807 0.388147 1\n Tl Tl17 1 0.473695 0.052655 0.414475 1\n Tl Tl18 1 0.315759 0.368348 0.440781 1\n Tl Tl19 1 0.157745 0.684257 0.467054 1\n Tl Tl20 1 0.789434 0.421103 0.111833 1\n Tl Tl21 1 0.631443 0.736807 0.138148 1\n Tl Tl22 1 0.473695 0.052655 0.164476 1\n Tl Tl23 1 0.947373 0.105206 0.085512 1\n Tl Tl24 1 0.315759 0.368348 0.190781 1\n Tl Tl25 1 0.157745 0.684257 0.217054 1\n Tl Tl26 1 0.000000 0.000000 0.243412 1\n Tl Tl27 1 0.842255 0.315743 0.269770 1\n Tl Tl28 1 0.684241 0.631652 0.296043 1\n Tl Tl29 1 0.526305 0.947345 0.322348 1\n Tl Tl30 1 0.368557 0.263193 0.348676 1\n Tl Tl31 1 0.210566 0.578897 0.374991 1\n Tl Tl32 1 0.052627 0.894794 0.401312 1\n Tl Tl33 1 0.894807 0.210613 0.427643 1\n Tl Tl34 1 0.736760 0.526279 0.453939 1\n Tl Tl35 1 0.578879 0.842154 0.480236 1\n Tl Tl36 1 0.421121 0.157846 0.006588 1\n Tl Tl37 1 0.263240 0.473721 0.032885 1\n Tl Tl38 1 0.105193 0.789387 0.059180 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.63483265\n_cell_length_b 12.66014491\n_cell_length_c 34.20393750\n_cell_angle_alpha 89.07899360\n_cell_angle_beta 89.59679221\n_cell_angle_gamma 77.33260366\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl38\n_cell_volume 2380.31892074\n_cell_formula_units_Z 38\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.832185 0.340805 0.019164 1\n Tl Tl2 1 0.683779 0.638659 0.045851 1\n Tl Tl3 1 0.530972 0.946470 0.070043 1\n Tl Tl4 1 0.010265 0.975299 0.483985 1\n Tl Tl5 1 0.366997 0.274439 0.104922 1\n Tl Tl6 1 0.210971 0.584548 0.123606 1\n Tl Tl7 1 0.049207 0.905410 0.149123 1\n Tl Tl8 1 0.893458 0.212430 0.174967 1\n Tl Tl9 1 0.732589 0.531683 0.203537 1\n Tl Tl10 1 0.574944 0.846975 0.232058 1\n Tl Tl11 1 0.422833 0.156178 0.256944 1\n Tl Tl12 1 0.268591 0.469132 0.286053 1\n Tl Tl13 1 0.110871 0.780643 0.306369 1\n Tl Tl14 1 0.948237 0.102978 0.336258 1\n Tl Tl15 1 0.791599 0.412034 0.361078 1\n Tl Tl16 1 0.629440 0.731975 0.387767 1\n Tl Tl17 1 0.472024 0.048796 0.421489 1\n Tl Tl18 1 0.314308 0.362031 0.444135 1\n Tl Tl19 1 0.159327 0.675597 0.467460 1\n Tl Tl20 1 0.790608 0.426215 0.112389 1\n Tl Tl21 1 0.629386 0.745872 0.138913 1\n Tl Tl22 1 0.473219 0.055204 0.163584 1\n Tl Tl23 1 0.949303 0.108619 0.078611 1\n Tl Tl24 1 0.310222 0.377521 0.193620 1\n Tl Tl25 1 0.153095 0.688844 0.213904 1\n Tl Tl26 1 0.998742 0.001719 0.243007 1\n Tl Tl27 1 0.846782 0.311404 0.267789 1\n Tl Tl28 1 0.688442 0.626753 0.296512 1\n Tl Tl29 1 0.527888 0.945365 0.325019 1\n Tl Tl30 1 0.372505 0.252255 0.350846 1\n Tl Tl31 1 0.209339 0.573249 0.376329 1\n Tl Tl32 1 0.053346 0.883842 0.395014 1\n Tl Tl33 1 0.890009 0.210831 0.429858 1\n Tl Tl34 1 0.736585 0.519172 0.454054 1\n Tl Tl35 1 0.589082 0.816826 0.481148 1\n Tl Tl36 1 0.411419 0.182099 0.016147 1\n Tl Tl37 1 0.261226 0.482531 0.032355 1\n Tl Tl38 1 0.106206 0.795600 0.055747 1\n", "surface_energy": 0.2795244715698542, "surface_energy_EV_PER_ANG2": 0.017446546064177487, "tasks": { "OUC": 741, "slab": 2821 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.68952258\n_cell_length_b 6.55597333\n_cell_length_c 40.33446485\n_cell_angle_alpha 90.49401433\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl24\n_cell_volume 1504.43406709\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.500000 0.510417 0.739583 1\n Tl Tl2 1 0.500000 0.677083 0.572917 1\n Tl Tl3 1 0.500000 0.843750 0.406250 1\n Tl Tl4 1 0.500000 0.052083 0.697917 1\n Tl Tl5 1 0.500000 0.218750 0.531250 1\n Tl Tl6 1 0.500000 0.385417 0.364583 1\n Tl Tl7 1 0.000000 0.781250 0.718750 1\n Tl Tl8 1 0.000000 0.947917 0.552083 1\n Tl Tl9 1 0.000000 0.114583 0.385417 1\n Tl Tl10 1 0.000000 0.322917 0.677083 1\n Tl Tl11 1 0.000000 0.489583 0.510417 1\n Tl Tl12 1 0.000000 0.656250 0.343750 1\n Tl Tl13 1 0.000000 0.864583 0.635417 1\n Tl Tl14 1 0.000000 0.031250 0.468750 1\n Tl Tl15 1 0.000000 0.197917 0.302083 1\n Tl Tl16 1 0.000000 0.739583 0.260417 1\n Tl Tl17 1 0.000000 0.406250 0.593750 1\n Tl Tl18 1 0.000000 0.572917 0.427083 1\n Tl Tl19 1 0.500000 0.593750 0.656250 1\n Tl Tl20 1 0.500000 0.760417 0.489583 1\n Tl Tl21 1 0.500000 0.927083 0.322917 1\n Tl Tl22 1 0.500000 0.135417 0.614583 1\n Tl Tl23 1 0.500000 0.302083 0.447917 1\n Tl Tl24 1 0.500000 0.468750 0.281250 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.68952258\n_cell_length_b 6.55597333\n_cell_length_c 40.33446485\n_cell_angle_alpha 90.49401433\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl24\n_cell_volume 1504.43406709\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.500000 0.506988 0.728894 1\n Tl Tl2 1 0.500000 0.672265 0.567325 1\n Tl Tl3 1 0.500000 0.840782 0.400766 1\n Tl Tl4 1 0.500000 0.027915 0.697250 1\n Tl Tl5 1 0.500000 0.202485 0.529277 1\n Tl Tl6 1 0.500000 0.372268 0.363522 1\n Tl Tl7 1 0.000000 0.787705 0.718908 1\n Tl Tl8 1 0.000000 0.962022 0.553957 1\n Tl Tl9 1 0.000000 0.126384 0.386608 1\n Tl Tl10 1 0.000000 0.316823 0.683866 1\n Tl Tl11 1 0.000000 0.497098 0.516144 1\n Tl Tl12 1 0.000000 0.656826 0.351539 1\n Tl Tl13 1 0.000000 0.877732 0.636478 1\n Tl Tl14 1 0.000000 0.047515 0.470723 1\n Tl Tl15 1 0.000000 0.222085 0.302750 1\n Tl Tl16 1 0.000000 0.743012 0.271106 1\n Tl Tl17 1 0.000000 0.409218 0.599234 1\n Tl Tl18 1 0.000000 0.577735 0.432675 1\n Tl Tl19 1 0.500000 0.593174 0.648461 1\n Tl Tl20 1 0.500000 0.752902 0.483856 1\n Tl Tl21 1 0.500000 0.933177 0.316134 1\n Tl Tl22 1 0.500000 0.123616 0.613392 1\n Tl Tl23 1 0.500000 0.287978 0.446043 1\n Tl Tl24 1 0.500000 0.462295 0.281092 1\n", "surface_energy": 0.26188973938137566, "surface_energy_EV_PER_ANG2": 0.016345872603539754, "tasks": { "OUC": 2150, "slab": 2816 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.68140641\n_cell_length_b 9.78595345\n_cell_length_c 21.38736717\n_cell_angle_alpha 87.04543751\n_cell_angle_beta 82.36733066\n_cell_angle_gamma 73.12505589\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl18\n_cell_volume 1127.70520146\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.597222 0.402778 0.402778 1\n Tl Tl2 1 0.375000 0.958333 0.291667 1\n Tl Tl3 1 0.986111 0.680556 0.347222 1\n Tl Tl4 1 0.791667 0.041667 0.375000 1\n Tl Tl5 1 0.569444 0.597222 0.263889 1\n Tl Tl6 1 0.180556 0.319444 0.319444 1\n Tl Tl7 1 0.430556 0.569444 0.569444 1\n Tl Tl8 1 0.208333 0.125000 0.458333 1\n Tl Tl9 1 0.819444 0.847222 0.513889 1\n Tl Tl10 1 0.625000 0.208333 0.541667 1\n Tl Tl11 1 0.402778 0.763889 0.430556 1\n Tl Tl12 1 0.013889 0.486111 0.486111 1\n Tl Tl13 1 0.263889 0.736111 0.736111 1\n Tl Tl14 1 0.041667 0.291667 0.625000 1\n Tl Tl15 1 0.652778 0.013889 0.680556 1\n Tl Tl16 1 0.458333 0.375000 0.708333 1\n Tl Tl17 1 0.236111 0.930556 0.597222 1\n Tl Tl18 1 0.847222 0.652778 0.652778 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.68140641\n_cell_length_b 9.78595345\n_cell_length_c 21.38736717\n_cell_angle_alpha 87.04543751\n_cell_angle_beta 82.36733066\n_cell_angle_gamma 73.12505589\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl18\n_cell_volume 1127.70520146\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.602342 0.381804 0.413512 1\n Tl Tl2 1 0.375741 0.951076 0.297441 1\n Tl Tl3 1 0.977350 0.696018 0.349281 1\n Tl Tl4 1 0.792211 0.046206 0.369374 1\n Tl Tl5 1 0.565025 0.580611 0.289338 1\n Tl Tl6 1 0.180665 0.321681 0.316989 1\n Tl Tl7 1 0.435469 0.564726 0.564337 1\n Tl Tl8 1 0.206946 0.132662 0.453446 1\n Tl Tl9 1 0.818978 0.845685 0.516358 1\n Tl Tl10 1 0.626387 0.200671 0.546554 1\n Tl Tl11 1 0.397865 0.768607 0.435663 1\n Tl Tl12 1 0.014355 0.487648 0.483642 1\n Tl Tl13 1 0.268308 0.752722 0.710662 1\n Tl Tl14 1 0.041123 0.287128 0.630626 1\n Tl Tl15 1 0.652669 0.011652 0.683011 1\n Tl Tl16 1 0.457592 0.382257 0.702559 1\n Tl Tl17 1 0.230991 0.951530 0.586488 1\n Tl Tl18 1 0.855983 0.637316 0.650719 1\n", "surface_energy": 0.2876872862553097, "surface_energy_EV_PER_ANG2": 0.017956028907033177, "tasks": { "OUC": 2135, "slab": 2240 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.64650221\n_cell_length_b 5.64650221\n_cell_length_c 27.29194536\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl12\n_cell_volume 753.570917027\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.666667 0.666667 0.083333 1\n Tl Tl2 1 0.000000 0.000000 0.000000 1\n Tl Tl3 1 0.333333 0.333333 0.166667 1\n Tl Tl4 1 0.666667 0.666667 0.208333 1\n Tl Tl5 1 0.000000 0.000000 0.125000 1\n Tl Tl6 1 0.333333 0.333333 0.041667 1\n Tl Tl7 1 0.666667 0.666667 0.333333 1\n Tl Tl8 1 0.000000 0.000000 0.250000 1\n Tl Tl9 1 0.333333 0.333333 0.416667 1\n Tl Tl10 1 0.666667 0.666667 0.458333 1\n Tl Tl11 1 0.000000 0.000000 0.375000 1\n Tl Tl12 1 0.333333 0.333333 0.291667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.64650221\n_cell_length_b 5.64650221\n_cell_length_c 27.29194536\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl\n_chemical_formula_sum Tl12\n_cell_volume 753.570917027\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.666667 0.666667 0.074681 1\n Tl Tl2 1 0.000000 0.000000 0.012558 1\n Tl Tl3 1 0.333333 0.333333 0.165362 1\n Tl Tl4 1 0.666667 0.666667 0.202644 1\n Tl Tl5 1 0.000000 0.000000 0.133917 1\n Tl Tl6 1 0.333333 0.333333 0.041137 1\n Tl Tl7 1 0.666667 0.666667 0.324416 1\n Tl Tl8 1 0.000000 0.000000 0.255689 1\n Tl Tl9 1 0.333333 0.333333 0.417197 1\n Tl Tl10 1 0.666667 0.666667 0.445775 1\n Tl Tl11 1 0.000000 0.000000 0.383652 1\n Tl Tl12 1 0.333333 0.333333 0.292972 1\n", "surface_energy": 0.29923316361545294, "surface_energy_EV_PER_ANG2": 0.018676665923476807, "tasks": { "OUC": 239, "slab": 393 } } ], "weighted_surface_energy": 0.21757946689887503, "weighted_surface_energy_EV_PER_ANG2": 0.013580242797889582 }, { "e_above_hull": 0, "material_id": "mp-30", "polymorph": 0, "pretty_formula": "Cu", "shape_factor": 5.14259198059999, "spacegroup": { "number": 225, "symbol": "Fm-3m" }, "surface_anisotropy": 0.06816261834047385, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61507300\n_cell_length_b 6.75955603\n_cell_length_c 30.17108415\n_cell_angle_alpha 88.20409201\n_cell_angle_beta 86.56537912\n_cell_angle_gamma 74.49011970\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu\n_chemical_formula_sum Cu30\n_cell_volume 709.055179614\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.400000 0.825000 0.375000 1\n Cu Cu2 1 0.400000 0.658333 0.541667 1\n Cu Cu3 1 0.400000 0.491667 0.708333 1\n Cu Cu4 1 0.200000 0.291667 0.308333 1\n Cu Cu5 1 0.200000 0.125000 0.475000 1\n Cu Cu6 1 0.200000 0.958333 0.641667 1\n Cu Cu7 1 0.000000 0.258333 0.741667 1\n Cu Cu8 1 0.000000 0.591667 0.408333 1\n Cu Cu9 1 0.000000 0.425000 0.575000 1\n Cu Cu10 1 0.800000 0.058333 0.341667 1\n Cu Cu11 1 0.800000 0.891667 0.508333 1\n Cu Cu12 1 0.800000 0.725000 0.675000 1\n Cu Cu13 1 0.600000 0.525000 0.275000 1\n Cu Cu14 1 0.600000 0.358333 0.441667 1\n Cu Cu15 1 0.600000 0.191667 0.608333 1\n Cu Cu16 1 0.000000 0.675000 0.325000 1\n Cu Cu17 1 0.000000 0.508333 0.491667 1\n Cu Cu18 1 0.000000 0.341667 0.658333 1\n Cu Cu19 1 0.800000 0.141667 0.258333 1\n Cu Cu20 1 0.800000 0.975000 0.425000 1\n Cu Cu21 1 0.800000 0.808333 0.591667 1\n Cu Cu22 1 0.600000 0.441667 0.358333 1\n Cu Cu23 1 0.600000 0.275000 0.525000 1\n Cu Cu24 1 0.600000 0.108333 0.691667 1\n Cu Cu25 1 0.400000 0.908333 0.291667 1\n Cu Cu26 1 0.400000 0.741667 0.458333 1\n Cu Cu27 1 0.400000 0.575000 0.625000 1\n Cu Cu28 1 0.200000 0.208333 0.391667 1\n Cu Cu29 1 0.200000 0.041667 0.558333 1\n Cu Cu30 1 0.200000 0.875000 0.725000 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61507300\n_cell_length_b 6.75955603\n_cell_length_c 30.17108415\n_cell_angle_alpha 88.20409201\n_cell_angle_beta 86.56537912\n_cell_angle_gamma 74.49011970\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu\n_chemical_formula_sum Cu30\n_cell_volume 709.055179614\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.401032 0.823775 0.374161 1\n Cu Cu2 1 0.399941 0.658236 0.541882 1\n Cu Cu3 1 0.398205 0.493674 0.709916 1\n Cu Cu4 1 0.201081 0.292279 0.305559 1\n Cu Cu5 1 0.200089 0.125003 0.474819 1\n Cu Cu6 1 0.199443 0.958587 0.642528 1\n Cu Cu7 1 0.999963 0.260770 0.739304 1\n Cu Cu8 1 0.000247 0.592117 0.407390 1\n Cu Cu9 1 0.999770 0.424916 0.575545 1\n Cu Cu10 1 0.801641 0.055882 0.340835 1\n Cu Cu11 1 0.799896 0.891687 0.508521 1\n Cu Cu12 1 0.799218 0.723359 0.678205 1\n Cu Cu13 1 0.600758 0.522831 0.275653 1\n Cu Cu14 1 0.600269 0.358234 0.441227 1\n Cu Cu15 1 0.599611 0.191437 0.609340 1\n Cu Cu16 1 0.000782 0.676641 0.321795 1\n Cu Cu17 1 0.000104 0.508313 0.491479 1\n Cu Cu18 1 0.998359 0.344118 0.659165 1\n Cu Cu19 1 0.800037 0.139230 0.260696 1\n Cu Cu20 1 0.800230 0.975084 0.424455 1\n Cu Cu21 1 0.799753 0.807883 0.592610 1\n Cu Cu22 1 0.600557 0.441413 0.357472 1\n Cu Cu23 1 0.599911 0.274997 0.525181 1\n Cu Cu24 1 0.598919 0.107721 0.694441 1\n Cu Cu25 1 0.401795 0.906326 0.290084 1\n Cu Cu26 1 0.400059 0.741764 0.458118 1\n Cu Cu27 1 0.398968 0.576225 0.625839 1\n Cu Cu28 1 0.200389 0.208563 0.390660 1\n Cu Cu29 1 0.199731 0.041766 0.558773 1\n Cu Cu30 1 0.199242 0.877169 0.724347 1\n", "surface_energy": 1.6209131951943085, "surface_energy_EV_PER_ANG2": 0.10116944883991491, "tasks": { "OUC": 2138, "slab": 2824 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.55920612\n_cell_length_b 3.60785800\n_cell_length_c 20.47365318\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu\n_chemical_formula_sum Cu8\n_cell_volume 189.038404586\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.000000 0.000000 0.875000 1\n Cu Cu2 1 0.000000 0.000000 0.000000 1\n Cu Cu3 1 0.500000 0.500000 0.937500 1\n Cu Cu4 1 0.500000 0.500000 0.812500 1\n Cu Cu5 1 0.000000 0.000000 0.625000 1\n Cu Cu6 1 0.000000 0.000000 0.750000 1\n Cu Cu7 1 0.500000 0.500000 0.687500 1\n Cu Cu8 1 0.500000 0.500000 0.562500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.55920612\n_cell_length_b 3.60785800\n_cell_length_c 20.47365318\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu\n_chemical_formula_sum Cu8\n_cell_volume 189.038404586\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.000000 0.000000 0.875279 1\n Cu Cu2 1 0.000000 0.000000 0.998154 1\n Cu Cu3 1 0.500000 0.500000 0.940907 1\n Cu Cu4 1 0.500000 0.500000 0.813173 1\n Cu Cu5 1 0.000000 0.000000 0.621593 1\n Cu Cu6 1 0.000000 0.000000 0.749327 1\n Cu Cu7 1 0.500000 0.500000 0.687221 1\n Cu Cu8 1 0.500000 0.500000 0.564346 1\n", "surface_energy": 1.561012111348329, "surface_energy_EV_PER_ANG2": 0.09743071708328632, "tasks": { "OUC": 402, "slab": 1740 } }, { "area_fraction": 0.03061333200979392, "initial_structure": "# generated using pymatgen\ndata_Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61640700\n_cell_length_b 4.42917633\n_cell_length_c 32.34612755\n_cell_angle_alpha 90.00000579\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09484728\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu\n_chemical_formula_sum Cu20\n_cell_volume 472.968184405\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.600000 0.200000 0.200000 1\n Cu Cu2 1 0.200000 0.400000 0.150000 1\n Cu Cu3 1 0.800000 0.600000 0.100000 1\n Cu Cu4 1 0.400000 0.800000 0.050000 1\n Cu Cu5 1 0.000000 0.000000 0.000000 1\n Cu Cu6 1 0.900000 0.800000 0.175000 1\n Cu Cu7 1 0.500000 0.000000 0.125000 1\n Cu Cu8 1 0.100000 0.200000 0.075000 1\n Cu Cu9 1 0.700000 0.400000 0.025000 1\n Cu Cu10 1 0.300000 0.600000 0.225000 1\n Cu Cu11 1 0.600000 0.200000 0.450000 1\n Cu Cu12 1 0.200000 0.400000 0.400000 1\n Cu Cu13 1 0.800000 0.600000 0.350000 1\n Cu Cu14 1 0.400000 0.800000 0.300000 1\n Cu Cu15 1 0.000000 0.000000 0.250000 1\n Cu Cu16 1 0.900000 0.800000 0.425000 1\n Cu Cu17 1 0.500000 0.000000 0.375000 1\n Cu Cu18 1 0.100000 0.200000 0.325000 1\n Cu Cu19 1 0.700000 0.400000 0.275000 1\n Cu Cu20 1 0.300000 0.600000 0.475000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61640700\n_cell_length_b 4.42917633\n_cell_length_c 32.34612755\n_cell_angle_alpha 90.00000579\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09484728\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu\n_chemical_formula_sum Cu20\n_cell_volume 472.968184405\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.600007 0.200013 0.199691 1\n Cu Cu2 1 0.199556 0.399111 0.149047 1\n Cu Cu3 1 0.801709 0.603419 0.099014 1\n Cu Cu4 1 0.398832 0.797664 0.046929 1\n Cu Cu5 1 0.002780 0.005561 0.001697 1\n Cu Cu6 1 0.900244 0.800488 0.174657 1\n Cu Cu7 1 0.499936 0.999871 0.123838 1\n Cu Cu8 1 0.102404 0.204808 0.073703 1\n Cu Cu9 1 0.701036 0.402073 0.023163 1\n Cu Cu10 1 0.299836 0.599672 0.224601 1\n Cu Cu11 1 0.598964 0.197927 0.451837 1\n Cu Cu12 1 0.197596 0.395192 0.401297 1\n Cu Cu13 1 0.800064 0.600129 0.351162 1\n Cu Cu14 1 0.399756 0.799512 0.300343 1\n Cu Cu15 1 0.000164 0.000328 0.250399 1\n Cu Cu16 1 0.901168 0.802336 0.428071 1\n Cu Cu17 1 0.498291 0.996581 0.375986 1\n Cu Cu18 1 0.100444 0.200889 0.325953 1\n Cu Cu19 1 0.699993 0.399987 0.275309 1\n Cu Cu20 1 0.297220 0.594439 0.473303 1\n", "surface_energy": 1.5967729572992084, "surface_energy_EV_PER_ANG2": 0.09966273363150492, "tasks": { "OUC": 401, "slab": 414 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42860193\n_cell_length_b 5.71730504\n_cell_length_c 23.29390424\n_cell_angle_alpha 92.81334257\n_cell_angle_beta 93.63299016\n_cell_angle_gamma 104.96344386\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu\n_chemical_formula_sum Cu24\n_cell_volume 567.337936726\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.906250 0.270833 0.364583 1\n Cu Cu2 1 0.156250 0.104167 0.281250 1\n Cu Cu3 1 0.031250 0.687500 0.322917 1\n Cu Cu4 1 0.593750 0.895833 0.302083 1\n Cu Cu5 1 0.468750 0.479167 0.343750 1\n Cu Cu6 1 0.718750 0.312500 0.260417 1\n Cu Cu7 1 0.531250 0.020833 0.489583 1\n Cu Cu8 1 0.781250 0.854167 0.406250 1\n Cu Cu9 1 0.656250 0.437500 0.447917 1\n Cu Cu10 1 0.218750 0.645833 0.427083 1\n Cu Cu11 1 0.093750 0.229167 0.468750 1\n Cu Cu12 1 0.343750 0.062500 0.385417 1\n Cu Cu13 1 0.156250 0.770833 0.614583 1\n Cu Cu14 1 0.406250 0.604167 0.531250 1\n Cu Cu15 1 0.281250 0.187500 0.572917 1\n Cu Cu16 1 0.843750 0.395833 0.552083 1\n Cu Cu17 1 0.718750 0.979167 0.593750 1\n Cu Cu18 1 0.968750 0.812500 0.510417 1\n Cu Cu19 1 0.781250 0.520833 0.739583 1\n Cu Cu20 1 0.031250 0.354167 0.656250 1\n Cu Cu21 1 0.906250 0.937500 0.697917 1\n Cu Cu22 1 0.468750 0.145833 0.677083 1\n Cu Cu23 1 0.343750 0.729167 0.718750 1\n Cu Cu24 1 0.593750 0.562500 0.635417 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42860193\n_cell_length_b 5.71730504\n_cell_length_c 23.29390424\n_cell_angle_alpha 92.81334257\n_cell_angle_beta 93.63299016\n_cell_angle_gamma 104.96344386\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu\n_chemical_formula_sum Cu24\n_cell_volume 567.337936726\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.908646 0.273140 0.363925 1\n Cu Cu2 1 0.157507 0.104850 0.282244 1\n Cu Cu3 1 0.032103 0.688992 0.320866 1\n Cu Cu4 1 0.594365 0.895277 0.300873 1\n Cu Cu5 1 0.466459 0.484664 0.341070 1\n Cu Cu6 1 0.719501 0.309257 0.264691 1\n Cu Cu7 1 0.530675 0.020673 0.489622 1\n Cu Cu8 1 0.779912 0.852770 0.405919 1\n Cu Cu9 1 0.656101 0.436565 0.447280 1\n Cu Cu10 1 0.219366 0.644453 0.426874 1\n Cu Cu11 1 0.092274 0.228956 0.468194 1\n Cu Cu12 1 0.343324 0.061194 0.385196 1\n Cu Cu13 1 0.156676 0.772139 0.614804 1\n Cu Cu14 1 0.407726 0.604378 0.531806 1\n Cu Cu15 1 0.280634 0.188880 0.573126 1\n Cu Cu16 1 0.843899 0.396768 0.552720 1\n Cu Cu17 1 0.720088 0.980564 0.594081 1\n Cu Cu18 1 0.969325 0.812660 0.510378 1\n Cu Cu19 1 0.780499 0.524076 0.735309 1\n Cu Cu20 1 0.033541 0.348670 0.658930 1\n Cu Cu21 1 0.905635 0.938056 0.699127 1\n Cu Cu22 1 0.467897 0.144341 0.679134 1\n Cu Cu23 1 0.342493 0.728484 0.717756 1\n Cu Cu24 1 0.591354 0.560193 0.636075 1\n", "surface_energy": 1.5782469188493717, "surface_energy_EV_PER_ANG2": 0.09850642920711385, "tasks": { "OUC": 2791, "slab": 2794 } }, { "area_fraction": 0.2012188833879568, "initial_structure": "# generated using pymatgen\ndata_Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.55671852\n_cell_length_b 2.55671852\n_cell_length_c 21.69448000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu\n_chemical_formula_sum Cu6\n_cell_volume 141.812684442\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.000000 0.000000 0.000000 1\n Cu Cu2 1 0.500000 0.500000 0.916667 1\n Cu Cu3 1 0.000000 0.000000 0.833333 1\n Cu Cu4 1 0.500000 0.500000 0.750000 1\n Cu Cu5 1 0.000000 0.000000 0.666667 1\n Cu Cu6 1 0.500000 0.500000 0.583333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.55671852\n_cell_length_b 2.55671852\n_cell_length_c 21.69448000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu\n_chemical_formula_sum Cu6\n_cell_volume 141.812684442\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.000000 0.000000 0.000659 1\n Cu Cu2 1 0.500000 0.500000 0.918804 1\n Cu Cu3 1 0.000000 0.000000 0.834033 1\n Cu Cu4 1 0.500000 0.500000 0.749300 1\n Cu Cu5 1 0.000000 0.000000 0.664530 1\n Cu Cu6 1 0.500000 0.500000 0.582674 1\n", "surface_energy": 1.4676792254058444, "surface_energy_EV_PER_ANG2": 0.09160533626867219, "tasks": { "OUC": 399, "slab": 408 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.11437183\n_cell_length_b 6.26380066\n_cell_length_c 35.43340741\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu\n_chemical_formula_sum Cu48\n_cell_volume 1135.1235798\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.000000 0.000000 0.000000 1\n Cu Cu2 1 0.500000 0.333334 0.041667 1\n Cu Cu3 1 0.000000 0.666666 0.083333 1\n Cu Cu4 1 0.500000 0.000000 0.125000 1\n Cu Cu5 1 0.000000 0.333334 0.166667 1\n Cu Cu6 1 0.500000 0.666666 0.208333 1\n Cu Cu7 1 0.000000 0.333334 0.041667 1\n Cu Cu8 1 0.500000 0.666666 0.083333 1\n Cu Cu9 1 0.000000 0.000000 0.125000 1\n Cu Cu10 1 0.500000 0.333334 0.166667 1\n Cu Cu11 1 0.000000 0.666666 0.208333 1\n Cu Cu12 1 0.500000 0.000000 0.250000 1\n Cu Cu13 1 0.750000 0.000000 0.062500 1\n Cu Cu14 1 0.250000 0.333334 0.104167 1\n Cu Cu15 1 0.750000 0.666666 0.145833 1\n Cu Cu16 1 0.250000 0.000000 0.187500 1\n Cu Cu17 1 0.750000 0.333334 0.229167 1\n Cu Cu18 1 0.250000 0.666666 0.020833 1\n Cu Cu19 1 0.250000 0.000000 0.062500 1\n Cu Cu20 1 0.750000 0.333334 0.104167 1\n Cu Cu21 1 0.250000 0.666666 0.145833 1\n Cu Cu22 1 0.750000 0.000000 0.187500 1\n Cu Cu23 1 0.250000 0.333334 0.229167 1\n Cu Cu24 1 0.750000 0.666666 0.020833 1\n Cu Cu25 1 0.000000 0.000000 0.250000 1\n Cu Cu26 1 0.500000 0.333334 0.291667 1\n Cu Cu27 1 0.000000 0.666666 0.333333 1\n Cu Cu28 1 0.500000 0.000000 0.375000 1\n Cu Cu29 1 0.000000 0.333334 0.416667 1\n Cu Cu30 1 0.500000 0.666666 0.458333 1\n Cu Cu31 1 0.000000 0.333334 0.291667 1\n Cu Cu32 1 0.500000 0.666666 0.333333 1\n Cu Cu33 1 0.000000 0.000000 0.375000 1\n Cu Cu34 1 0.500000 0.333334 0.416667 1\n Cu Cu35 1 0.000000 0.666666 0.458333 1\n Cu Cu36 1 0.500000 0.000000 0.500000 1\n Cu Cu37 1 0.750000 0.000000 0.312500 1\n Cu Cu38 1 0.250000 0.333334 0.354167 1\n Cu Cu39 1 0.750000 0.666666 0.395833 1\n Cu Cu40 1 0.250000 0.000000 0.437500 1\n Cu Cu41 1 0.750000 0.333334 0.479167 1\n Cu Cu42 1 0.250000 0.666666 0.270833 1\n Cu Cu43 1 0.250000 0.000000 0.312500 1\n Cu Cu44 1 0.750000 0.333334 0.354167 1\n Cu Cu45 1 0.250000 0.666666 0.395833 1\n Cu Cu46 1 0.750000 0.000000 0.437500 1\n Cu Cu47 1 0.250000 0.333334 0.479167 1\n Cu Cu48 1 0.750000 0.666666 0.270833 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.11437183\n_cell_length_b 6.26380066\n_cell_length_c 35.43340741\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu\n_chemical_formula_sum Cu48\n_cell_volume 1135.1235798\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.000000 0.994418 0.002763 1\n Cu Cu2 1 0.500000 0.336313 0.039200 1\n Cu Cu3 1 0.000000 0.668935 0.082666 1\n Cu Cu4 1 0.500000 0.999814 0.123543 1\n Cu Cu5 1 0.000000 0.333006 0.166096 1\n Cu Cu6 1 0.500000 0.666537 0.208073 1\n Cu Cu7 1 0.000000 0.335758 0.039386 1\n Cu Cu8 1 0.500000 0.668271 0.081998 1\n Cu Cu9 1 0.000000 0.000281 0.124073 1\n Cu Cu10 1 0.500000 0.332775 0.165971 1\n Cu Cu11 1 0.000000 0.666762 0.207875 1\n Cu Cu12 1 0.500000 0.999892 0.250118 1\n Cu Cu13 1 0.745447 0.005489 0.060546 1\n Cu Cu14 1 0.250031 0.333593 0.102920 1\n Cu Cu15 1 0.749212 0.666299 0.145034 1\n Cu Cu16 1 0.250558 0.999951 0.186943 1\n Cu Cu17 1 0.749785 0.333266 0.229066 1\n Cu Cu18 1 0.249949 0.667326 0.020779 1\n Cu Cu19 1 0.254553 0.005489 0.060546 1\n Cu Cu20 1 0.749969 0.333593 0.102920 1\n Cu Cu21 1 0.250788 0.666299 0.145034 1\n Cu Cu22 1 0.749442 0.999951 0.186943 1\n Cu Cu23 1 0.250215 0.333266 0.229066 1\n Cu Cu24 1 0.750051 0.667326 0.020779 1\n Cu Cu25 1 0.000000 0.000108 0.249882 1\n Cu Cu26 1 0.500000 0.333238 0.292125 1\n Cu Cu27 1 0.000000 0.667225 0.334029 1\n Cu Cu28 1 0.500000 0.999719 0.375927 1\n Cu Cu29 1 0.000000 0.331729 0.418002 1\n Cu Cu30 1 0.500000 0.664242 0.460614 1\n Cu Cu31 1 0.000000 0.333463 0.291927 1\n Cu Cu32 1 0.500000 0.666994 0.333904 1\n Cu Cu33 1 0.000000 0.000186 0.376457 1\n Cu Cu34 1 0.500000 0.331065 0.417334 1\n Cu Cu35 1 0.000000 0.663687 0.460800 1\n Cu Cu36 1 0.500000 0.005582 0.497237 1\n Cu Cu37 1 0.750558 0.000049 0.313057 1\n Cu Cu38 1 0.249212 0.333701 0.354966 1\n Cu Cu39 1 0.750031 0.666407 0.397080 1\n Cu Cu40 1 0.245447 0.994511 0.439454 1\n Cu Cu41 1 0.749949 0.332674 0.479221 1\n Cu Cu42 1 0.249785 0.666734 0.270934 1\n Cu Cu43 1 0.249442 0.000049 0.313057 1\n Cu Cu44 1 0.750788 0.333701 0.354966 1\n Cu Cu45 1 0.249969 0.666407 0.397080 1\n Cu Cu46 1 0.754553 0.994511 0.439454 1\n Cu Cu47 1 0.250051 0.332674 0.479221 1\n Cu Cu48 1 0.750215 0.666734 0.270934 1\n", "surface_energy": 1.626276453873617, "surface_energy_EV_PER_ANG2": 0.10150419713253184, "tasks": { "OUC": 405, "slab": 412 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.55595767\n_cell_length_b 10.53803858\n_cell_length_c 21.07984669\n_cell_angle_alpha 93.37195116\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu\n_chemical_formula_sum Cu24\n_cell_volume 566.798068011\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.000000 0.729167 0.364583 1\n Cu Cu2 1 0.000000 0.312500 0.322917 1\n Cu Cu3 1 0.000000 0.895833 0.281250 1\n Cu Cu4 1 0.500000 0.520833 0.343750 1\n Cu Cu5 1 0.500000 0.104167 0.302083 1\n Cu Cu6 1 0.500000 0.687500 0.260417 1\n Cu Cu7 1 0.000000 0.979167 0.489583 1\n Cu Cu8 1 0.000000 0.562500 0.447917 1\n Cu Cu9 1 0.000000 0.145833 0.406250 1\n Cu Cu10 1 0.500000 0.770833 0.468750 1\n Cu Cu11 1 0.500000 0.354167 0.427083 1\n Cu Cu12 1 0.500000 0.937500 0.385417 1\n Cu Cu13 1 0.000000 0.229167 0.614583 1\n Cu Cu14 1 0.000000 0.812500 0.572917 1\n Cu Cu15 1 0.000000 0.395833 0.531250 1\n Cu Cu16 1 0.500000 0.020833 0.593750 1\n Cu Cu17 1 0.500000 0.604167 0.552083 1\n Cu Cu18 1 0.500000 0.187500 0.510417 1\n Cu Cu19 1 0.000000 0.479167 0.739583 1\n Cu Cu20 1 0.000000 0.062500 0.697917 1\n Cu Cu21 1 0.000000 0.645833 0.656250 1\n Cu Cu22 1 0.500000 0.270833 0.718750 1\n Cu Cu23 1 0.500000 0.854167 0.677083 1\n Cu Cu24 1 0.500000 0.437500 0.635417 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.55595767\n_cell_length_b 10.53803858\n_cell_length_c 21.07984669\n_cell_angle_alpha 93.37195116\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu\n_chemical_formula_sum Cu24\n_cell_volume 566.798068011\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 1.000000 0.725257 0.364372 1\n Cu Cu2 1 1.000000 0.309305 0.322280 1\n Cu Cu3 1 1.000000 0.897331 0.280828 1\n Cu Cu4 1 0.500000 0.516231 0.339661 1\n Cu Cu5 1 0.500000 0.103509 0.301623 1\n Cu Cu6 1 0.500000 0.693280 0.263837 1\n Cu Cu7 1 0.000000 0.979227 0.489598 1\n Cu Cu8 1 1.000000 0.561806 0.447415 1\n Cu Cu9 1 1.000000 0.145330 0.406034 1\n Cu Cu10 1 0.500000 0.770298 0.468843 1\n Cu Cu11 1 0.500000 0.354379 0.426216 1\n Cu Cu12 1 0.500000 0.936471 0.385285 1\n Cu Cu13 1 0.000000 0.230198 0.614724 1\n Cu Cu14 1 0.000000 0.812345 0.573862 1\n Cu Cu15 1 1.000000 0.396525 0.531085 1\n Cu Cu16 1 0.500000 0.021307 0.593924 1\n Cu Cu17 1 0.500000 0.604900 0.552525 1\n Cu Cu18 1 0.500000 0.187393 0.510355 1\n Cu Cu19 1 0.000000 0.473326 0.736174 1\n Cu Cu20 1 0.000000 0.063200 0.698431 1\n Cu Cu21 1 0.000000 0.650381 0.660380 1\n Cu Cu22 1 0.500000 0.269417 0.719207 1\n Cu Cu23 1 0.500000 0.857189 0.677735 1\n Cu Cu24 1 0.500000 0.441396 0.635608 1\n", "surface_energy": 1.4536569060151627, "surface_energy_EV_PER_ANG2": 0.09073013189102971, "tasks": { "OUC": 2826, "slab": 2830 } }, { "area_fraction": 0.03012065008226862, "initial_structure": "# generated using pymatgen\ndata_Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.55785734\n_cell_length_b 7.66811551\n_cell_length_c 21.68843617\n_cell_angle_alpha 90.05928252\n_cell_angle_beta 90.03363508\n_cell_angle_gamma 89.94693776\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu\n_chemical_formula_sum Cu18\n_cell_volume 425.395322765\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.000000 0.444444 0.944445 1\n Cu Cu2 1 0.999999 0.888889 0.888889 1\n Cu Cu3 1 0.000000 0.000000 0.000000 1\n Cu Cu4 1 0.000001 0.333333 0.833333 1\n Cu Cu5 1 0.000000 0.777778 0.777778 1\n Cu Cu6 1 0.000000 0.222222 0.722222 1\n Cu Cu7 1 0.999999 0.666667 0.666667 1\n Cu Cu8 1 0.000001 0.111111 0.611111 1\n Cu Cu9 1 0.000000 0.555556 0.555555 1\n Cu Cu10 1 0.500001 0.611111 0.861111 1\n Cu Cu11 1 0.500000 0.055556 0.805555 1\n Cu Cu12 1 0.499999 0.166667 0.916667 1\n Cu Cu13 1 0.500000 0.500000 0.750000 1\n Cu Cu14 1 0.500000 0.944444 0.694445 1\n Cu Cu15 1 0.499999 0.388889 0.638889 1\n Cu Cu16 1 0.500001 0.833333 0.583333 1\n Cu Cu17 1 0.500000 0.277778 0.527778 1\n Cu Cu18 1 0.500000 0.722222 0.972222 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.55785734\n_cell_length_b 7.66811551\n_cell_length_c 21.68843617\n_cell_angle_alpha 90.05928252\n_cell_angle_beta 90.03363508\n_cell_angle_gamma 89.94693776\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu\n_chemical_formula_sum Cu18\n_cell_volume 425.395322765\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.000454 0.446328 0.946302 1\n Cu Cu2 1 0.000173 0.890920 0.888457 1\n Cu Cu3 1 0.000378 0.995728 0.996252 1\n Cu Cu4 1 0.000018 0.332558 0.833892 1\n Cu Cu5 1 0.000026 0.777708 0.777801 1\n Cu Cu6 1 0.999995 0.221603 0.722035 1\n Cu Cu7 1 0.999894 0.667266 0.666159 1\n Cu Cu8 1 0.999787 0.104526 0.608402 1\n Cu Cu9 1 0.999442 0.556547 0.555243 1\n Cu Cu10 1 0.500106 0.610512 0.861619 1\n Cu Cu11 1 0.500005 0.056175 0.805742 1\n Cu Cu12 1 0.500213 0.173252 0.919376 1\n Cu Cu13 1 0.499974 0.500070 0.749977 1\n Cu Cu14 1 0.499983 0.945219 0.693886 1\n Cu Cu15 1 0.499825 0.386858 0.639321 1\n Cu Cu16 1 0.499547 0.831449 0.581476 1\n Cu Cu17 1 0.499622 0.282050 0.531526 1\n Cu Cu18 1 0.500558 0.721231 0.972534 1\n", "surface_energy": 1.4777358914138112, "surface_energy_EV_PER_ANG2": 0.09223302401913877, "tasks": { "OUC": 437, "slab": 541 } }, { "area_fraction": 0.055587416422310666, "initial_structure": "# generated using pymatgen\ndata_Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.55700136\n_cell_length_b 5.71719057\n_cell_length_c 29.92885335\n_cell_angle_alpha 86.71251712\n_cell_angle_beta 87.55169268\n_cell_angle_gamma 77.07802593\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu\n_chemical_formula_sum Cu18\n_cell_volume 425.542986534\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.069445 0.597223 0.263889 1\n Cu Cu2 1 0.374999 0.958333 0.291667 1\n Cu Cu3 1 0.597222 0.402778 0.402778 1\n Cu Cu4 1 0.680556 0.319444 0.319444 1\n Cu Cu5 1 0.986112 0.680556 0.347222 1\n Cu Cu6 1 0.291666 0.041666 0.375000 1\n Cu Cu7 1 0.902778 0.763890 0.430556 1\n Cu Cu8 1 0.208333 0.124999 0.458333 1\n Cu Cu9 1 0.430556 0.569444 0.569444 1\n Cu Cu10 1 0.513889 0.486111 0.486111 1\n Cu Cu11 1 0.819445 0.847223 0.513889 1\n Cu Cu12 1 0.124999 0.208333 0.541667 1\n Cu Cu13 1 0.736112 0.930556 0.597222 1\n Cu Cu14 1 0.041666 0.291666 0.625000 1\n Cu Cu15 1 0.263889 0.736111 0.736111 1\n Cu Cu16 1 0.347222 0.652778 0.652778 1\n Cu Cu17 1 0.652778 0.013890 0.680556 1\n Cu Cu18 1 0.958333 0.374999 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.55700136\n_cell_length_b 5.71719057\n_cell_length_c 29.92885335\n_cell_angle_alpha 86.71251712\n_cell_angle_beta 87.55169268\n_cell_angle_gamma 77.07802593\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu\n_chemical_formula_sum Cu18\n_cell_volume 425.542986534\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.068074 0.598249 0.265606 1\n Cu Cu2 1 0.375864 0.958758 0.289513 1\n Cu Cu3 1 0.597743 0.402692 0.401822 1\n Cu Cu4 1 0.685112 0.313083 0.316694 1\n Cu Cu5 1 0.986945 0.679718 0.346395 1\n Cu Cu6 1 0.291653 0.042824 0.373868 1\n Cu Cu7 1 0.902853 0.764410 0.429887 1\n Cu Cu8 1 0.208521 0.124966 0.457990 1\n Cu Cu9 1 0.430481 0.568924 0.570114 1\n Cu Cu10 1 0.513806 0.486478 0.485911 1\n Cu Cu11 1 0.819528 0.846856 0.514089 1\n Cu Cu12 1 0.124811 0.208366 0.542010 1\n Cu Cu13 1 0.735591 0.930642 0.598178 1\n Cu Cu14 1 0.041679 0.290508 0.626132 1\n Cu Cu15 1 0.265260 0.735085 0.734394 1\n Cu Cu16 1 0.346389 0.653616 0.653605 1\n Cu Cu17 1 0.648222 0.020251 0.683306 1\n Cu Cu18 1 0.957468 0.374574 0.710487 1\n", "surface_energy": 1.5162630359931604, "surface_energy_EV_PER_ANG2": 0.09463769935525461, "tasks": { "OUC": 2141, "slab": 2249 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.55699287\n_cell_length_b 11.99284469\n_cell_length_c 37.40451397\n_cell_angle_alpha 98.38132949\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu\n_chemical_formula_sum Cu48\n_cell_volume 1134.78211017\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.000000 0.109375 0.734375 1\n Cu Cu2 1 0.000000 0.942708 0.567708 1\n Cu Cu3 1 0.000000 0.776042 0.401042 1\n Cu Cu4 1 0.000000 0.817708 0.692708 1\n Cu Cu5 1 0.000000 0.651042 0.526042 1\n Cu Cu6 1 0.000000 0.484375 0.359375 1\n Cu Cu7 1 0.000000 0.463542 0.713542 1\n Cu Cu8 1 0.000000 0.296875 0.546875 1\n Cu Cu9 1 0.000000 0.130208 0.380208 1\n Cu Cu10 1 0.000000 0.171875 0.671875 1\n Cu Cu11 1 0.000000 0.005208 0.505208 1\n Cu Cu12 1 0.000000 0.838542 0.338542 1\n Cu Cu13 1 0.000000 0.880208 0.630208 1\n Cu Cu14 1 0.000000 0.713542 0.463542 1\n Cu Cu15 1 0.000000 0.546875 0.296875 1\n Cu Cu16 1 0.000000 0.255208 0.255208 1\n Cu Cu17 1 0.000000 0.588542 0.588542 1\n Cu Cu18 1 0.000000 0.421875 0.421875 1\n Cu Cu19 1 0.000000 0.526042 0.651042 1\n Cu Cu20 1 0.000000 0.359375 0.484375 1\n Cu Cu21 1 0.000000 0.192708 0.317708 1\n Cu Cu22 1 0.000000 0.234375 0.609375 1\n Cu Cu23 1 0.000000 0.067708 0.442708 1\n Cu Cu24 1 0.000000 0.901042 0.276042 1\n Cu Cu25 1 0.500000 0.994792 0.682292 1\n Cu Cu26 1 0.500000 0.828125 0.515625 1\n Cu Cu27 1 0.500000 0.661458 0.348958 1\n Cu Cu28 1 0.500000 0.703125 0.640625 1\n Cu Cu29 1 0.500000 0.536458 0.473958 1\n Cu Cu30 1 0.500000 0.369792 0.307292 1\n Cu Cu31 1 0.500000 0.348958 0.661458 1\n Cu Cu32 1 0.500000 0.182292 0.494792 1\n Cu Cu33 1 0.500000 0.015625 0.328125 1\n Cu Cu34 1 0.500000 0.057292 0.619792 1\n Cu Cu35 1 0.500000 0.890625 0.453125 1\n Cu Cu36 1 0.500000 0.723958 0.286458 1\n Cu Cu37 1 0.500000 0.932292 0.744792 1\n Cu Cu38 1 0.500000 0.765625 0.578125 1\n Cu Cu39 1 0.500000 0.598958 0.411458 1\n Cu Cu40 1 0.500000 0.640625 0.703125 1\n Cu Cu41 1 0.500000 0.473958 0.536458 1\n Cu Cu42 1 0.500000 0.307292 0.369792 1\n Cu Cu43 1 0.500000 0.411458 0.598958 1\n Cu Cu44 1 0.500000 0.244792 0.432292 1\n Cu Cu45 1 0.500000 0.078125 0.265625 1\n Cu Cu46 1 0.500000 0.286458 0.723958 1\n Cu Cu47 1 0.500000 0.119792 0.557292 1\n Cu Cu48 1 0.500000 0.953125 0.390625 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.55699287\n_cell_length_b 11.99284469\n_cell_length_c 37.40451397\n_cell_angle_alpha 98.38132949\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu\n_chemical_formula_sum Cu48\n_cell_volume 1134.78211017\n_cell_formula_units_Z 48\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.000000 0.111072 0.734560 1\n Cu Cu2 1 0.000000 0.942873 0.568109 1\n Cu Cu3 1 0.000000 0.775330 0.400541 1\n Cu Cu4 1 0.000000 0.812759 0.694351 1\n Cu Cu5 1 0.000000 0.650802 0.526138 1\n Cu Cu6 1 0.000000 0.482702 0.358773 1\n Cu Cu7 1 0.000000 0.463219 0.713977 1\n Cu Cu8 1 0.000000 0.296880 0.547063 1\n Cu Cu9 1 0.000000 0.130148 0.379876 1\n Cu Cu10 1 0.000000 0.171888 0.672307 1\n Cu Cu11 1 0.000000 0.005385 0.505372 1\n Cu Cu12 1 0.000000 0.837800 0.338041 1\n Cu Cu13 1 0.000000 0.879929 0.630633 1\n Cu Cu14 1 0.000000 0.713655 0.463450 1\n Cu Cu15 1 0.000000 0.548536 0.295597 1\n Cu Cu16 1 0.000000 0.252459 0.257386 1\n Cu Cu17 1 0.000000 0.588857 0.588957 1\n Cu Cu18 1 0.000000 0.421702 0.421689 1\n Cu Cu19 1 0.000000 0.528017 0.651737 1\n Cu Cu20 1 0.000000 0.359338 0.484247 1\n Cu Cu21 1 0.000000 0.194441 0.317857 1\n Cu Cu22 1 0.000000 0.234827 0.609864 1\n Cu Cu23 1 0.000000 0.067493 0.442365 1\n Cu Cu24 1 0.000000 0.900805 0.275735 1\n Cu Cu25 1 0.500000 0.993058 0.682143 1\n Cu Cu26 1 0.500000 0.828162 0.515753 1\n Cu Cu27 1 0.500000 0.659483 0.348263 1\n Cu Cu28 1 0.500000 0.704798 0.641227 1\n Cu Cu29 1 0.500000 0.536698 0.473862 1\n Cu Cu30 1 0.500000 0.374741 0.305649 1\n Cu Cu31 1 0.500000 0.349700 0.661959 1\n Cu Cu32 1 0.500000 0.182115 0.494628 1\n Cu Cu33 1 0.500000 0.015612 0.327693 1\n Cu Cu34 1 0.500000 0.057352 0.620124 1\n Cu Cu35 1 0.500000 0.890620 0.452937 1\n Cu Cu36 1 0.500000 0.724281 0.286023 1\n Cu Cu37 1 0.500000 0.935041 0.742614 1\n Cu Cu38 1 0.500000 0.765798 0.578311 1\n Cu Cu39 1 0.500000 0.598643 0.411043 1\n Cu Cu40 1 0.500000 0.638964 0.704403 1\n Cu Cu41 1 0.500000 0.473845 0.536550 1\n Cu Cu42 1 0.500000 0.307571 0.369367 1\n Cu Cu43 1 0.500000 0.412170 0.599459 1\n Cu Cu44 1 0.500000 0.244627 0.431891 1\n Cu Cu45 1 0.500000 0.076428 0.265440 1\n Cu Cu46 1 0.500000 0.286695 0.724265 1\n Cu Cu47 1 0.500000 0.120007 0.557635 1\n Cu Cu48 1 0.500000 0.952673 0.390136 1\n", "surface_energy": 1.434740922051572, "surface_energy_EV_PER_ANG2": 0.08954948898088812, "tasks": { "OUC": 2827, "slab": 2834 } }, { "area_fraction": 0.08247155319494119, "initial_structure": "# generated using pymatgen\ndata_Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.55691368\n_cell_length_b 4.42859255\n_cell_length_c 26.19734870\n_cell_angle_alpha 88.37900301\n_cell_angle_beta 87.20279759\n_cell_angle_gamma 73.22089924\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu\n_chemical_formula_sum Cu12\n_cell_volume 283.646994263\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.354167 0.937500 0.354167 1\n Cu Cu2 1 0.937500 0.854167 0.270833 1\n Cu Cu3 1 0.645833 0.395833 0.312500 1\n Cu Cu4 1 0.479167 0.562500 0.479167 1\n Cu Cu5 1 0.062500 0.479167 0.395833 1\n Cu Cu6 1 0.770833 0.020833 0.437500 1\n Cu Cu7 1 0.604167 0.187500 0.604167 1\n Cu Cu8 1 0.187500 0.104167 0.520833 1\n Cu Cu9 1 0.895833 0.645833 0.562500 1\n Cu Cu10 1 0.729167 0.812500 0.729167 1\n Cu Cu11 1 0.312500 0.729167 0.645833 1\n Cu Cu12 1 0.020833 0.270833 0.687500 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.55691368\n_cell_length_b 4.42859255\n_cell_length_c 26.19734870\n_cell_angle_alpha 88.37900301\n_cell_angle_beta 87.20279759\n_cell_angle_gamma 73.22089924\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu\n_chemical_formula_sum Cu12\n_cell_volume 283.646994263\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.351680 0.944040 0.352601 1\n Cu Cu2 1 0.935960 0.855842 0.272238 1\n Cu Cu3 1 0.646629 0.397816 0.308926 1\n Cu Cu4 1 0.479035 0.562687 0.479243 1\n Cu Cu5 1 0.061932 0.481405 0.394730 1\n Cu Cu6 1 0.770793 0.021918 0.436496 1\n Cu Cu7 1 0.604735 0.185262 0.605270 1\n Cu Cu8 1 0.187632 0.103980 0.520757 1\n Cu Cu9 1 0.895873 0.644748 0.563504 1\n Cu Cu10 1 0.730707 0.810825 0.727762 1\n Cu Cu11 1 0.314987 0.722627 0.647399 1\n Cu Cu12 1 0.020037 0.268850 0.691074 1\n", "surface_energy": 1.540471764674867, "surface_energy_EV_PER_ANG2": 0.09614868942252326, "tasks": { "OUC": 2148, "slab": 2241 } }, { "area_fraction": 0.5999881649027289, "initial_structure": "# generated using pymatgen\ndata_Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.55946492\n_cell_length_b 2.55946492\n_cell_length_c 25.02494200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu\n_chemical_formula_sum Cu6\n_cell_volume 141.971795134\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.333334 0.666668 0.083333 1\n Cu Cu2 1 0.000000 0.000000 0.000000 1\n Cu Cu3 1 0.666666 0.333332 0.166667 1\n Cu Cu4 1 0.333334 0.666668 0.333333 1\n Cu Cu5 1 0.000000 0.000000 0.250000 1\n Cu Cu6 1 0.666666 0.333332 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.55946492\n_cell_length_b 2.55946492\n_cell_length_c 25.02494200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu\n_chemical_formula_sum Cu6\n_cell_volume 141.971795134\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.333334 0.666668 0.082830 1\n Cu Cu2 1 0.000000 0.000000 0.999445 1\n Cu Cu3 1 0.666666 0.333332 0.166423 1\n Cu Cu4 1 0.333334 0.666668 0.333836 1\n Cu Cu5 1 0.000000 0.000000 0.250244 1\n Cu Cu6 1 0.666666 0.333332 0.417222 1\n", "surface_energy": 1.3141534884845973, "surface_energy_EV_PER_ANG2": 0.08202301302451943, "tasks": { "OUC": 404, "slab": 2027 } } ], "weighted_surface_energy": 1.3885244651228013, "weighted_surface_energy_EV_PER_ANG2": 0.08666488449455292 }, { "e_above_hull": 0, "material_id": "mp-74", "polymorph": 0, "pretty_formula": "Rh", "shape_factor": 5.155245204560114, "spacegroup": { "number": 225, "symbol": "Fm-3m" }, "surface_anisotropy": 0.07535642577427702, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84395100\n_cell_length_b 7.19103868\n_cell_length_c 32.04722140\n_cell_angle_alpha 88.16519615\n_cell_angle_beta 86.56172270\n_cell_angle_gamma 74.49789569\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh\n_chemical_formula_sum Rh30\n_cell_volume 851.968415906\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.400000 0.825000 0.375000 1\n Rh Rh2 1 0.400000 0.658333 0.541667 1\n Rh Rh3 1 0.400000 0.491667 0.708333 1\n Rh Rh4 1 0.200000 0.291667 0.308333 1\n Rh Rh5 1 0.200000 0.125000 0.475000 1\n Rh Rh6 1 0.200000 0.958333 0.641667 1\n Rh Rh7 1 0.000000 0.258333 0.741667 1\n Rh Rh8 1 0.000000 0.591667 0.408333 1\n Rh Rh9 1 0.000000 0.425000 0.575000 1\n Rh Rh10 1 0.800000 0.058333 0.341667 1\n Rh Rh11 1 0.800000 0.891667 0.508333 1\n Rh Rh12 1 0.800000 0.725000 0.675000 1\n Rh Rh13 1 0.600000 0.525000 0.275000 1\n Rh Rh14 1 0.600000 0.358333 0.441667 1\n Rh Rh15 1 0.600000 0.191667 0.608333 1\n Rh Rh16 1 0.000000 0.675000 0.325000 1\n Rh Rh17 1 0.000000 0.508333 0.491667 1\n Rh Rh18 1 0.000000 0.341667 0.658333 1\n Rh Rh19 1 0.800000 0.141667 0.258333 1\n Rh Rh20 1 0.800000 0.975000 0.425000 1\n Rh Rh21 1 0.800000 0.808333 0.591667 1\n Rh Rh22 1 0.600000 0.441667 0.358333 1\n Rh Rh23 1 0.600000 0.275000 0.525000 1\n Rh Rh24 1 0.600000 0.108333 0.691667 1\n Rh Rh25 1 0.400000 0.908333 0.291667 1\n Rh Rh26 1 0.400000 0.741667 0.458333 1\n Rh Rh27 1 0.400000 0.575000 0.625000 1\n Rh Rh28 1 0.200000 0.208333 0.391667 1\n Rh Rh29 1 0.200000 0.041667 0.558333 1\n Rh Rh30 1 0.200000 0.875000 0.725000 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84395100\n_cell_length_b 7.19103868\n_cell_length_c 32.04722140\n_cell_angle_alpha 88.16519615\n_cell_angle_beta 86.56172270\n_cell_angle_gamma 74.49789569\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh\n_chemical_formula_sum Rh30\n_cell_volume 851.968415906\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.401759 0.821395 0.375087 1\n Rh Rh2 1 0.400442 0.657299 0.541817 1\n Rh Rh3 1 0.399866 0.492545 0.707723 1\n Rh Rh4 1 0.199065 0.294744 0.307126 1\n Rh Rh5 1 0.199997 0.125200 0.474805 1\n Rh Rh6 1 0.198394 0.961365 0.641847 1\n Rh Rh7 1 0.002424 0.257233 0.737918 1\n Rh Rh8 1 0.000359 0.591300 0.407981 1\n Rh Rh9 1 0.000078 0.424643 0.575201 1\n Rh Rh10 1 0.800476 0.057638 0.341410 1\n Rh Rh11 1 0.799921 0.891311 0.508848 1\n Rh Rh12 1 0.800967 0.721538 0.676527 1\n Rh Rh13 1 0.598964 0.523989 0.278083 1\n Rh Rh14 1 0.599815 0.359123 0.441247 1\n Rh Rh15 1 0.598751 0.194250 0.608247 1\n Rh Rh16 1 0.999033 0.678462 0.323473 1\n Rh Rh17 1 0.000079 0.508689 0.491152 1\n Rh Rh18 1 0.999524 0.342362 0.658590 1\n Rh Rh19 1 0.797576 0.142767 0.262082 1\n Rh Rh20 1 0.799922 0.975357 0.424799 1\n Rh Rh21 1 0.799641 0.808700 0.592019 1\n Rh Rh22 1 0.601606 0.438635 0.358153 1\n Rh Rh23 1 0.600003 0.274800 0.525195 1\n Rh Rh24 1 0.600935 0.105256 0.692874 1\n Rh Rh25 1 0.400134 0.907455 0.292277 1\n Rh Rh26 1 0.399558 0.742701 0.458183 1\n Rh Rh27 1 0.398241 0.578605 0.624913 1\n Rh Rh28 1 0.201249 0.205750 0.391753 1\n Rh Rh29 1 0.200185 0.040877 0.558753 1\n Rh Rh30 1 0.201036 0.876011 0.721917 1\n", "surface_energy": 2.4646998194842054, "surface_energy_EV_PER_ANG2": 0.1538344699965031, "tasks": { "OUC": 2139, "slab": 2928 } }, { "area_fraction": 0.05114812632127772, "initial_structure": "# generated using pymatgen\ndata_Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.71783987\n_cell_length_b 3.84359200\n_cell_length_c 21.74272459\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh\n_chemical_formula_sum Rh8\n_cell_volume 227.130318768\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.000000 0.000000 0.875000 1\n Rh Rh2 1 0.000000 0.000000 0.000000 1\n Rh Rh3 1 0.500000 0.500000 0.937500 1\n Rh Rh4 1 0.500000 0.500000 0.812500 1\n Rh Rh5 1 0.000000 0.000000 0.625000 1\n Rh Rh6 1 0.000000 0.000000 0.750000 1\n Rh Rh7 1 0.500000 0.500000 0.687500 1\n Rh Rh8 1 0.500000 0.500000 0.562500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.71783987\n_cell_length_b 3.84359200\n_cell_length_c 21.74272459\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh\n_chemical_formula_sum Rh8\n_cell_volume 227.130318768\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.000000 0.000000 0.874672 1\n Rh Rh2 1 0.000000 0.000000 0.995030 1\n Rh Rh3 1 0.500000 0.500000 0.939069 1\n Rh Rh4 1 0.500000 0.500000 0.811259 1\n Rh Rh5 1 0.000000 0.000000 0.623431 1\n Rh Rh6 1 0.000000 0.000000 0.751241 1\n Rh Rh7 1 0.500000 0.500000 0.687828 1\n Rh Rh8 1 0.500000 0.500000 0.567470 1\n", "surface_energy": 2.3307170999496765, "surface_energy_EV_PER_ANG2": 0.14547192601230396, "tasks": { "OUC": 262, "slab": 1749 } }, { "area_fraction": 0.00309760179875592, "initial_structure": "# generated using pymatgen\ndata_Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84388500\n_cell_length_b 6.07710140\n_cell_length_c 21.91334330\n_cell_angle_alpha 93.18338774\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh\n_chemical_formula_sum Rh18\n_cell_volume 511.098771993\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.000000 0.986112 0.347222 1\n Rh Rh2 1 0.000000 0.374999 0.291667 1\n Rh Rh3 1 0.000000 0.597222 0.402778 1\n Rh Rh4 1 0.500000 0.680556 0.319444 1\n Rh Rh5 1 0.500000 0.069445 0.263889 1\n Rh Rh6 1 0.500000 0.291666 0.375000 1\n Rh Rh7 1 0.000000 0.819445 0.513889 1\n Rh Rh8 1 0.000000 0.208333 0.458333 1\n Rh Rh9 1 0.000000 0.430556 0.569444 1\n Rh Rh10 1 0.500000 0.513889 0.486111 1\n Rh Rh11 1 0.500000 0.902778 0.430556 1\n Rh Rh12 1 0.500000 0.124999 0.541667 1\n Rh Rh13 1 0.000000 0.652778 0.680556 1\n Rh Rh14 1 0.000000 0.041666 0.625000 1\n Rh Rh15 1 0.000000 0.263889 0.736111 1\n Rh Rh16 1 0.500000 0.347222 0.652778 1\n Rh Rh17 1 0.500000 0.736112 0.597222 1\n Rh Rh18 1 0.500000 0.958333 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84388500\n_cell_length_b 6.07710140\n_cell_length_c 21.91334330\n_cell_angle_alpha 93.18338774\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh\n_chemical_formula_sum Rh18\n_cell_volume 511.098771993\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.000000 0.982757 0.345436 1\n Rh Rh2 1 0.000000 0.373158 0.295170 1\n Rh Rh3 1 0.000000 0.602515 0.402578 1\n Rh Rh4 1 0.500000 0.679425 0.320399 1\n Rh Rh5 1 0.500000 0.073436 0.269938 1\n Rh Rh6 1 0.500000 0.294212 0.375259 1\n Rh Rh7 1 0.000000 0.818241 0.514688 1\n Rh Rh8 1 0.000000 0.210865 0.458525 1\n Rh Rh9 1 0.000000 0.428463 0.569625 1\n Rh Rh10 1 0.500000 0.515093 0.485312 1\n Rh Rh11 1 0.500000 0.904871 0.430375 1\n Rh Rh12 1 0.500000 0.122467 0.541475 1\n Rh Rh13 1 0.000000 0.653909 0.679601 1\n Rh Rh14 1 0.000000 0.039120 0.624741 1\n Rh Rh15 1 0.000000 0.259898 0.730062 1\n Rh Rh16 1 0.500000 0.350577 0.654564 1\n Rh Rh17 1 0.500000 0.730819 0.597422 1\n Rh Rh18 1 0.500000 0.960174 0.704830 1\n", "surface_energy": 2.494263526545543, "surface_energy_EV_PER_ANG2": 0.15567969154070904, "tasks": { "OUC": 2134, "slab": 2243 } }, { "area_fraction": 0.0008445717278713117, "initial_structure": "# generated using pymatgen\ndata_Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84412300\n_cell_length_b 4.70786621\n_cell_length_c 34.38109699\n_cell_angle_alpha 90.00000544\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09595798\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh\n_chemical_formula_sum Rh20\n_cell_volume 567.997878111\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.600000 0.200000 0.200000 1\n Rh Rh2 1 0.200000 0.400000 0.150000 1\n Rh Rh3 1 0.800000 0.600000 0.100000 1\n Rh Rh4 1 0.400000 0.800000 0.050000 1\n Rh Rh5 1 0.000000 0.000000 0.000000 1\n Rh Rh6 1 0.900000 0.800000 0.175000 1\n Rh Rh7 1 0.500000 0.000000 0.125000 1\n Rh Rh8 1 0.100000 0.200000 0.075000 1\n Rh Rh9 1 0.700000 0.400000 0.025000 1\n Rh Rh10 1 0.300000 0.600000 0.225000 1\n Rh Rh11 1 0.600000 0.200000 0.450000 1\n Rh Rh12 1 0.200000 0.400000 0.400000 1\n Rh Rh13 1 0.800000 0.600000 0.350000 1\n Rh Rh14 1 0.400000 0.800000 0.300000 1\n Rh Rh15 1 0.000000 0.000000 0.250000 1\n Rh Rh16 1 0.900000 0.800000 0.425000 1\n Rh Rh17 1 0.500000 0.000000 0.375000 1\n Rh Rh18 1 0.100000 0.200000 0.325000 1\n Rh Rh19 1 0.700000 0.400000 0.275000 1\n Rh Rh20 1 0.300000 0.600000 0.475000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84412300\n_cell_length_b 4.70786621\n_cell_length_c 34.38109699\n_cell_angle_alpha 90.00000544\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09595798\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh\n_chemical_formula_sum Rh20\n_cell_volume 567.997878111\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.599326 0.198652 0.199851 1\n Rh Rh2 1 0.199570 0.399140 0.149677 1\n Rh Rh3 1 0.802610 0.605220 0.099981 1\n Rh Rh4 1 0.397477 0.794954 0.048341 1\n Rh Rh5 1 0.000804 0.001608 0.003252 1\n Rh Rh6 1 0.899115 0.798230 0.174713 1\n Rh Rh7 1 0.500721 0.001442 0.124475 1\n Rh Rh8 1 0.101251 0.202502 0.075000 1\n Rh Rh9 1 0.699774 0.399549 0.025809 1\n Rh Rh10 1 0.299911 0.599822 0.225281 1\n Rh Rh11 1 0.600226 0.200451 0.449191 1\n Rh Rh12 1 0.198749 0.397498 0.400000 1\n Rh Rh13 1 0.799279 0.598558 0.350525 1\n Rh Rh14 1 0.400885 0.801770 0.300287 1\n Rh Rh15 1 0.000089 0.000178 0.249719 1\n Rh Rh16 1 0.902523 0.805046 0.426659 1\n Rh Rh17 1 0.497390 0.994780 0.375019 1\n Rh Rh18 1 0.100430 0.200860 0.325323 1\n Rh Rh19 1 0.700674 0.401348 0.275149 1\n Rh Rh20 1 0.299196 0.598392 0.471748 1\n", "surface_energy": 2.498722305110692, "surface_energy_EV_PER_ANG2": 0.1559579866223166, "tasks": { "OUC": 270, "slab": 300 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.70765148\n_cell_length_b 6.07759156\n_cell_length_c 37.06619715\n_cell_angle_alpha 86.24235087\n_cell_angle_beta 89.99620621\n_cell_angle_gamma 75.03488527\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh\n_chemical_formula_sum Rh36\n_cell_volume 1022.17986023\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.465278 0.520833 0.506944 1\n Rh Rh2 1 0.631944 0.020833 0.673611 1\n Rh Rh3 1 0.048611 0.770833 0.590278 1\n Rh Rh4 1 0.354167 0.854167 0.729167 1\n Rh Rh5 1 0.770833 0.604167 0.645833 1\n Rh Rh6 1 0.187500 0.354167 0.562500 1\n Rh Rh7 1 0.493056 0.437500 0.701389 1\n Rh Rh8 1 0.909722 0.187500 0.618056 1\n Rh Rh9 1 0.326389 0.937500 0.534722 1\n Rh Rh10 1 0.923611 0.645833 0.715278 1\n Rh Rh11 1 0.340278 0.395833 0.631944 1\n Rh Rh12 1 0.756944 0.145833 0.548611 1\n Rh Rh13 1 0.062500 0.229167 0.687500 1\n Rh Rh14 1 0.479167 0.979167 0.604167 1\n Rh Rh15 1 0.895833 0.729167 0.520833 1\n Rh Rh16 1 0.784722 0.062500 0.743056 1\n Rh Rh17 1 0.201389 0.812500 0.659722 1\n Rh Rh18 1 0.618056 0.562500 0.576389 1\n Rh Rh19 1 0.715278 0.770833 0.256944 1\n Rh Rh20 1 0.881944 0.270833 0.423611 1\n Rh Rh21 1 0.298611 0.020833 0.340278 1\n Rh Rh22 1 0.604167 0.104167 0.479167 1\n Rh Rh23 1 0.020833 0.854167 0.395833 1\n Rh Rh24 1 0.437500 0.604167 0.312500 1\n Rh Rh25 1 0.743056 0.687500 0.451389 1\n Rh Rh26 1 0.159722 0.437500 0.368056 1\n Rh Rh27 1 0.576389 0.187500 0.284722 1\n Rh Rh28 1 0.173611 0.895833 0.465278 1\n Rh Rh29 1 0.590278 0.645833 0.381944 1\n Rh Rh30 1 0.006944 0.395833 0.298611 1\n Rh Rh31 1 0.312500 0.479167 0.437500 1\n Rh Rh32 1 0.729167 0.229167 0.354167 1\n Rh Rh33 1 0.145833 0.979167 0.270833 1\n Rh Rh34 1 0.034722 0.312500 0.493056 1\n Rh Rh35 1 0.451389 0.062500 0.409722 1\n Rh Rh36 1 0.868056 0.812500 0.326389 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.70765148\n_cell_length_b 6.07759156\n_cell_length_c 37.06619715\n_cell_angle_alpha 86.24235087\n_cell_angle_beta 89.99620621\n_cell_angle_gamma 75.03488527\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh\n_chemical_formula_sum Rh36\n_cell_volume 1022.17986023\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.465069 0.520505 0.506911 1\n Rh Rh2 1 0.632019 0.024093 0.673738 1\n Rh Rh3 1 0.048328 0.770545 0.591184 1\n Rh Rh4 1 0.352213 0.855321 0.727432 1\n Rh Rh5 1 0.770311 0.601646 0.646187 1\n Rh Rh6 1 0.189077 0.354579 0.562924 1\n Rh Rh7 1 0.494412 0.437412 0.702233 1\n Rh Rh8 1 0.907398 0.187695 0.618239 1\n Rh Rh9 1 0.327099 0.936634 0.534751 1\n Rh Rh10 1 0.923595 0.648533 0.714817 1\n Rh Rh11 1 0.338852 0.392898 0.632374 1\n Rh Rh12 1 0.758523 0.145122 0.549010 1\n Rh Rh13 1 0.064300 0.235179 0.689108 1\n Rh Rh14 1 0.477077 0.978755 0.604867 1\n Rh Rh15 1 0.895959 0.728415 0.520757 1\n Rh Rh16 1 0.785044 0.055979 0.739875 1\n Rh Rh17 1 0.201629 0.810843 0.659864 1\n Rh Rh18 1 0.618605 0.564181 0.576766 1\n Rh Rh19 1 0.714956 0.777354 0.260125 1\n Rh Rh20 1 0.881395 0.269152 0.423234 1\n Rh Rh21 1 0.298371 0.022490 0.340136 1\n Rh Rh22 1 0.604041 0.104919 0.479243 1\n Rh Rh23 1 0.022923 0.854579 0.395133 1\n Rh Rh24 1 0.435700 0.598155 0.310892 1\n Rh Rh25 1 0.741477 0.688211 0.450990 1\n Rh Rh26 1 0.161148 0.440435 0.367626 1\n Rh Rh27 1 0.576405 0.184800 0.285183 1\n Rh Rh28 1 0.172901 0.896699 0.465249 1\n Rh Rh29 1 0.592602 0.645638 0.381761 1\n Rh Rh30 1 0.005587 0.395921 0.297767 1\n Rh Rh31 1 0.310923 0.478755 0.437076 1\n Rh Rh32 1 0.729689 0.231688 0.353813 1\n Rh Rh33 1 0.147787 0.978012 0.272568 1\n Rh Rh34 1 0.034931 0.312828 0.493089 1\n Rh Rh35 1 0.451672 0.062788 0.408816 1\n Rh Rh36 1 0.867981 0.809240 0.326262 1\n", "surface_energy": 2.4065878224703288, "surface_energy_EV_PER_ANG2": 0.15020740426200774, "tasks": { "OUC": 2832, "slab": 2849 } }, { "area_fraction": 0.16243522236589017, "initial_structure": "# generated using pymatgen\ndata_Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.71811422\n_cell_length_b 2.71811422\n_cell_length_c 23.06396600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh\n_chemical_formula_sum Rh6\n_cell_volume 170.399923607\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.000000 0.000000 0.000000 1\n Rh Rh2 1 0.500000 0.500000 0.916667 1\n Rh Rh3 1 0.000000 0.000000 0.833333 1\n Rh Rh4 1 0.500000 0.500000 0.750000 1\n Rh Rh5 1 0.000000 0.000000 0.666667 1\n Rh Rh6 1 0.500000 0.500000 0.583333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.71811422\n_cell_length_b 2.71811422\n_cell_length_c 23.06396600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh\n_chemical_formula_sum Rh6\n_cell_volume 170.399923607\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.000000 0.000000 0.997420 1\n Rh Rh2 1 0.500000 0.500000 0.917254 1\n Rh Rh3 1 0.000000 0.000000 0.833797 1\n Rh Rh4 1 0.500000 0.500000 0.749536 1\n Rh Rh5 1 0.000000 0.000000 0.666080 1\n Rh Rh6 1 0.500000 0.500000 0.585913 1\n", "surface_energy": 2.3256756849129427, "surface_energy_EV_PER_ANG2": 0.14515726562077172, "tasks": { "OUC": 265, "slab": 302 } }, { "area_fraction": 0.03554222894254433, "initial_structure": "# generated using pymatgen\ndata_Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.71811422\n_cell_length_b 6.65799291\n_cell_length_c 37.66329876\n_cell_angle_alpha 90.00000088\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh\n_chemical_formula_sum Rh24\n_cell_volume 681.59969443\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.000000 0.000000 0.000000 1\n Rh Rh2 1 0.000000 0.333333 0.041667 1\n Rh Rh3 1 0.000000 0.666667 0.083333 1\n Rh Rh4 1 0.000000 0.000000 0.125000 1\n Rh Rh5 1 0.000000 0.333333 0.166667 1\n Rh Rh6 1 0.000000 0.666667 0.208333 1\n Rh Rh7 1 0.500000 0.000000 0.062500 1\n Rh Rh8 1 0.500000 0.333333 0.104167 1\n Rh Rh9 1 0.500000 0.666667 0.145833 1\n Rh Rh10 1 0.500000 0.000000 0.187500 1\n Rh Rh11 1 0.500000 0.333333 0.229167 1\n Rh Rh12 1 0.500000 0.666667 0.020833 1\n Rh Rh13 1 0.000000 0.000000 0.250000 1\n Rh Rh14 1 0.000000 0.333333 0.291667 1\n Rh Rh15 1 0.000000 0.666667 0.333333 1\n Rh Rh16 1 0.000000 0.000000 0.375000 1\n Rh Rh17 1 0.000000 0.333333 0.416667 1\n Rh Rh18 1 0.000000 0.666667 0.458333 1\n Rh Rh19 1 0.500000 0.000000 0.312500 1\n Rh Rh20 1 0.500000 0.333333 0.354167 1\n Rh Rh21 1 0.500000 0.666667 0.395833 1\n Rh Rh22 1 0.500000 0.000000 0.437500 1\n Rh Rh23 1 0.500000 0.333333 0.479167 1\n Rh Rh24 1 0.500000 0.666667 0.270833 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.71811422\n_cell_length_b 6.65799291\n_cell_length_c 37.66329876\n_cell_angle_alpha 90.00000088\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh\n_chemical_formula_sum Rh24\n_cell_volume 681.59969443\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.000000 0.992588 0.002854 1\n Rh Rh2 1 0.000000 0.336008 0.039949 1\n Rh Rh3 1 0.000000 0.664795 0.083768 1\n Rh Rh4 1 0.000000 0.001695 0.124567 1\n Rh Rh5 1 0.000000 0.333670 0.166097 1\n Rh Rh6 1 0.000000 0.666973 0.208206 1\n Rh Rh7 1 0.500000 0.002215 0.062722 1\n Rh Rh8 1 0.500000 0.333076 0.103434 1\n Rh Rh9 1 0.500000 0.667986 0.145495 1\n Rh Rh10 1 0.500000 0.999933 0.187593 1\n Rh Rh11 1 0.500000 0.333225 0.228782 1\n Rh Rh12 1 0.500000 0.666764 0.022298 1\n Rh Rh13 1 0.000000 0.000106 0.250383 1\n Rh Rh14 1 1.000000 0.333417 0.291573 1\n Rh Rh15 1 1.000000 0.665331 0.333665 1\n Rh Rh16 1 1.000000 0.000276 0.375715 1\n Rh Rh17 1 1.000000 0.331084 0.416474 1\n Rh Rh18 1 0.000000 0.666519 0.456871 1\n Rh Rh19 1 0.500000 0.999686 0.313063 1\n Rh Rh20 1 0.499999 0.331678 0.354609 1\n Rh Rh21 1 0.500000 0.668565 0.395396 1\n Rh Rh22 1 0.500000 0.997294 0.439195 1\n Rh Rh23 1 0.500000 0.340734 0.476334 1\n Rh Rh24 1 0.500000 0.666382 0.270956 1\n", "surface_energy": 2.3102507590035786, "surface_energy_EV_PER_ANG2": 0.1441945174259433, "tasks": { "OUC": 287, "slab": 1542 } }, { "area_fraction": 0.02820810918177669, "initial_structure": "# generated using pymatgen\ndata_Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.71836030\n_cell_length_b 11.20628234\n_cell_length_c 22.41045868\n_cell_angle_alpha 93.38214674\n_cell_angle_beta 89.99999277\n_cell_angle_gamma 89.99999638\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh\n_chemical_formula_sum Rh24\n_cell_volume 681.494313246\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.000000 0.729167 0.364583 1\n Rh Rh2 1 0.000000 0.312498 0.322917 1\n Rh Rh3 1 0.000000 0.895835 0.281250 1\n Rh Rh4 1 0.500000 0.520834 0.343750 1\n Rh Rh5 1 0.500000 0.104166 0.302084 1\n Rh Rh6 1 0.500000 0.687500 0.260416 1\n Rh Rh7 1 0.000000 0.979167 0.489583 1\n Rh Rh8 1 0.000000 0.562498 0.447917 1\n Rh Rh9 1 0.000000 0.145835 0.406250 1\n Rh Rh10 1 0.500000 0.770834 0.468750 1\n Rh Rh11 1 0.500000 0.354166 0.427084 1\n Rh Rh12 1 0.500000 0.937500 0.385416 1\n Rh Rh13 1 0.000000 0.229167 0.614583 1\n Rh Rh14 1 0.000000 0.812498 0.572917 1\n Rh Rh15 1 0.000000 0.395835 0.531250 1\n Rh Rh16 1 0.500000 0.020834 0.593750 1\n Rh Rh17 1 0.500000 0.604166 0.552084 1\n Rh Rh18 1 0.500000 0.187500 0.510416 1\n Rh Rh19 1 0.000000 0.479167 0.739583 1\n Rh Rh20 1 0.000000 0.062498 0.697917 1\n Rh Rh21 1 0.000000 0.645835 0.656250 1\n Rh Rh22 1 0.500000 0.270834 0.718750 1\n Rh Rh23 1 0.500000 0.854166 0.677084 1\n Rh Rh24 1 0.500000 0.437500 0.635416 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.71836030\n_cell_length_b 11.20628234\n_cell_length_c 22.41045868\n_cell_angle_alpha 93.38214674\n_cell_angle_beta 89.99999277\n_cell_angle_gamma 89.99999638\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh\n_chemical_formula_sum Rh24\n_cell_volume 681.494313246\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.000002 0.727160 0.365293 1\n Rh Rh2 1 0.000001 0.311697 0.324454 1\n Rh Rh3 1 0.000002 0.895671 0.283534 1\n Rh Rh4 1 0.499999 0.518789 0.341774 1\n Rh Rh5 1 0.499998 0.102149 0.303432 1\n Rh Rh6 1 0.499998 0.693058 0.264836 1\n Rh Rh7 1 0.000001 0.980026 0.489584 1\n Rh Rh8 1 -0.000000 0.563333 0.447918 1\n Rh Rh9 1 0.000002 0.146762 0.406203 1\n Rh Rh10 1 0.500000 0.772159 0.468954 1\n Rh Rh11 1 0.499999 0.355247 0.426636 1\n Rh Rh12 1 0.499998 0.938503 0.386252 1\n Rh Rh13 1 -0.000000 0.228167 0.613757 1\n Rh Rh14 1 0.999998 0.811397 0.573372 1\n Rh Rh15 1 0.000001 0.394520 0.531061 1\n Rh Rh16 1 0.500001 0.019899 0.593806 1\n Rh Rh17 1 0.500000 0.603340 0.552094 1\n Rh Rh18 1 0.500000 0.186596 0.510411 1\n Rh Rh19 1 0.000000 0.473519 0.735109 1\n Rh Rh20 1 0.999999 0.064609 0.696580 1\n Rh Rh21 1 1.000000 0.647857 0.658229 1\n Rh Rh22 1 0.499999 0.271073 0.716448 1\n Rh Rh23 1 0.500000 0.854969 0.675548 1\n Rh Rh24 1 0.500000 0.439501 0.634716 1\n", "surface_energy": 2.202443208500461, "surface_energy_EV_PER_ANG2": 0.1374656990675523, "tasks": { "OUC": 2811, "slab": 2922 } }, { "area_fraction": 0.08915761744953764, "initial_structure": "# generated using pymatgen\ndata_Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.71845011\n_cell_length_b 8.15515964\n_cell_length_c 23.05785700\n_cell_angle_alpha 89.99801022\n_cell_angle_beta 90.00092749\n_cell_angle_gamma 89.99228491\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh\n_chemical_formula_sum Rh18\n_cell_volume 511.178725085\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.000002 0.444446 0.944444 1\n Rh Rh2 1 0.000000 0.888890 0.888889 1\n Rh Rh3 1 0.000000 0.000000 0.000000 1\n Rh Rh4 1 0.999999 0.333332 0.833334 1\n Rh Rh5 1 0.999999 0.777776 0.777779 1\n Rh Rh6 1 0.000001 0.222224 0.722221 1\n Rh Rh7 1 0.000001 0.666668 0.666666 1\n Rh Rh8 1 0.000000 0.111110 0.611111 1\n Rh Rh9 1 0.999998 0.555554 0.555556 1\n Rh Rh10 1 0.500000 0.611110 0.861111 1\n Rh Rh11 1 0.499998 0.055554 0.805556 1\n Rh Rh12 1 0.500001 0.166668 0.916666 1\n Rh Rh13 1 0.500000 0.500000 0.750000 1\n Rh Rh14 1 0.500002 0.944446 0.694444 1\n Rh Rh15 1 0.500000 0.388890 0.638889 1\n Rh Rh16 1 0.499999 0.833332 0.583334 1\n Rh Rh17 1 0.499999 0.277776 0.527779 1\n Rh Rh18 1 0.500001 0.722224 0.972221 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.71845011\n_cell_length_b 8.15515964\n_cell_length_c 23.05785700\n_cell_angle_alpha 89.99801022\n_cell_angle_beta 90.00092749\n_cell_angle_gamma 89.99228491\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh\n_chemical_formula_sum Rh18\n_cell_volume 511.178725085\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.000049 0.448301 0.942889 1\n Rh Rh2 1 0.000020 0.890110 0.888284 1\n Rh Rh3 1 0.000010 0.993440 0.995479 1\n Rh Rh4 1 0.000003 0.330362 0.833656 1\n Rh Rh5 1 0.999999 0.776169 0.778541 1\n Rh Rh6 1 1.000000 0.224970 0.722565 1\n Rh Rh7 1 0.999980 0.668441 0.667356 1\n Rh Rh8 1 0.999984 0.107197 0.608849 1\n Rh Rh9 1 0.999966 0.555772 0.557781 1\n Rh Rh10 1 0.500020 0.609352 0.860416 1\n Rh Rh11 1 0.499999 0.052822 0.805222 1\n Rh Rh12 1 0.500015 0.170563 0.918934 1\n Rh Rh13 1 0.500000 0.501632 0.749236 1\n Rh Rh14 1 0.499996 0.947437 0.694118 1\n Rh Rh15 1 0.499980 0.387652 0.639502 1\n Rh Rh16 1 0.499950 0.829464 0.584882 1\n Rh Rh17 1 0.499992 0.284327 0.532288 1\n Rh Rh18 1 0.500037 0.721989 0.970001 1\n", "surface_energy": 2.224171915339575, "surface_energy_EV_PER_ANG2": 0.13882189833931755, "tasks": { "OUC": 423, "slab": 656 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.71829383\n_cell_length_b 6.07694172\n_cell_length_c 26.49434307\n_cell_angle_alpha 88.67928897\n_cell_angle_beta 87.05946367\n_cell_angle_gamma 77.07611771\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh\n_chemical_formula_sum Rh18\n_cell_volume 425.979246902\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.116667 0.550001 0.216667 1\n Rh Rh2 1 0.416666 0.916666 0.250000 1\n Rh Rh3 1 0.616667 0.383333 0.383333 1\n Rh Rh4 1 0.716667 0.283333 0.283333 1\n Rh Rh5 1 0.016667 0.650001 0.316667 1\n Rh Rh6 1 0.316666 0.016666 0.350000 1\n Rh Rh7 1 0.916667 0.750001 0.416667 1\n Rh Rh8 1 0.216666 0.116666 0.450000 1\n Rh Rh9 1 0.416667 0.583333 0.583333 1\n Rh Rh10 1 0.516667 0.483333 0.483333 1\n Rh Rh11 1 0.816667 0.850001 0.516667 1\n Rh Rh12 1 0.116666 0.216666 0.550000 1\n Rh Rh13 1 0.716667 0.950001 0.616667 1\n Rh Rh14 1 0.016666 0.316666 0.650000 1\n Rh Rh15 1 0.216667 0.783333 0.783333 1\n Rh Rh16 1 0.316667 0.683333 0.683333 1\n Rh Rh17 1 0.616667 0.050001 0.716667 1\n Rh Rh18 1 0.916666 0.416666 0.750000 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.71829383\n_cell_length_b 6.07694172\n_cell_length_c 26.49434307\n_cell_angle_alpha 88.67928897\n_cell_angle_beta 87.05946367\n_cell_angle_gamma 77.07611771\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh\n_chemical_formula_sum Rh18\n_cell_volume 425.979246902\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.111696 0.555846 0.220764 1\n Rh Rh2 1 0.416702 0.915241 0.251353 1\n Rh Rh3 1 0.616067 0.384866 0.383000 1\n Rh Rh4 1 0.720817 0.276996 0.281370 1\n Rh Rh5 1 0.016987 0.649195 0.316832 1\n Rh Rh6 1 0.314674 0.020663 0.349987 1\n Rh Rh7 1 0.917055 0.749533 0.416359 1\n Rh Rh8 1 0.217696 0.114690 0.449916 1\n Rh Rh9 1 0.416279 0.583801 0.583641 1\n Rh Rh10 1 0.517056 0.483168 0.482719 1\n Rh Rh11 1 0.816278 0.850166 0.517281 1\n Rh Rh12 1 0.115636 0.218642 0.550084 1\n Rh Rh13 1 0.717267 0.948468 0.617000 1\n Rh Rh14 1 0.018658 0.312669 0.650013 1\n Rh Rh15 1 0.221638 0.777488 0.779236 1\n Rh Rh16 1 0.316347 0.684139 0.683168 1\n Rh Rh17 1 0.612517 0.056338 0.718630 1\n Rh Rh18 1 0.916630 0.418091 0.748647 1\n", "surface_energy": 2.307564190902387, "surface_energy_EV_PER_ANG2": 0.14402683502637106, "tasks": { "OUC": 2136, "slab": 2229 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.71790775\n_cell_length_b 12.74649370\n_cell_length_c 26.62892613\n_cell_angle_alpha 100.02454485\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh\n_chemical_formula_sum Rh32\n_cell_volume 908.443063694\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.000000 0.625000 0.726562 1\n Rh Rh2 1 0.000000 0.875000 0.664062 1\n Rh Rh3 1 0.000000 0.250000 0.695312 1\n Rh Rh4 1 0.000000 0.500000 0.632812 1\n Rh Rh5 1 0.000000 0.750000 0.570312 1\n Rh Rh6 1 0.000000 0.000000 0.507812 1\n Rh Rh7 1 0.000000 0.125000 0.601562 1\n Rh Rh8 1 0.000000 0.375000 0.539062 1\n Rh Rh9 1 0.500000 0.687500 0.648438 1\n Rh Rh10 1 0.500000 0.937500 0.585937 1\n Rh Rh11 1 0.500000 0.312500 0.617188 1\n Rh Rh12 1 0.500000 0.562500 0.554688 1\n Rh Rh13 1 0.500000 0.812500 0.742188 1\n Rh Rh14 1 0.500000 0.062500 0.679688 1\n Rh Rh15 1 0.500000 0.187500 0.523438 1\n Rh Rh16 1 0.500000 0.437500 0.710938 1\n Rh Rh17 1 0.000000 0.625000 0.476562 1\n Rh Rh18 1 0.000000 0.875000 0.414062 1\n Rh Rh19 1 0.000000 0.250000 0.445312 1\n Rh Rh20 1 0.000000 0.500000 0.382812 1\n Rh Rh21 1 0.000000 0.750000 0.320312 1\n Rh Rh22 1 0.000000 0.000000 0.257812 1\n Rh Rh23 1 0.000000 0.125000 0.351562 1\n Rh Rh24 1 0.000000 0.375000 0.289062 1\n Rh Rh25 1 0.500000 0.687500 0.398438 1\n Rh Rh26 1 0.500000 0.937500 0.335938 1\n Rh Rh27 1 0.500000 0.312500 0.367188 1\n Rh Rh28 1 0.500000 0.562500 0.304688 1\n Rh Rh29 1 0.500000 0.812500 0.492188 1\n Rh Rh30 1 0.500000 0.062500 0.429688 1\n Rh Rh31 1 0.500000 0.187500 0.273438 1\n Rh Rh32 1 0.500000 0.437500 0.460938 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.71790775\n_cell_length_b 12.74649370\n_cell_length_c 26.62892613\n_cell_angle_alpha 100.02454485\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh\n_chemical_formula_sum Rh32\n_cell_volume 908.443063694\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.000000 0.623152 0.724740 1\n Rh Rh2 1 0.000000 0.880092 0.666163 1\n Rh Rh3 1 0.000000 0.250920 0.694262 1\n Rh Rh4 1 0.000000 0.498677 0.632409 1\n Rh Rh5 1 0.000000 0.749115 0.570762 1\n Rh Rh6 1 0.000000 0.999265 0.507542 1\n Rh Rh7 1 0.000000 0.124142 0.601443 1\n Rh Rh8 1 0.000000 0.374459 0.539472 1\n Rh Rh9 1 0.500000 0.688116 0.648095 1\n Rh Rh10 1 0.500000 0.936362 0.586659 1\n Rh Rh11 1 0.500000 0.311364 0.617027 1\n Rh Rh12 1 0.500000 0.561954 0.555481 1\n Rh Rh13 1 0.500000 0.805744 0.738533 1\n Rh Rh14 1 0.500000 0.065029 0.678895 1\n Rh Rh15 1 0.500000 0.186307 0.523499 1\n Rh Rh16 1 0.500000 0.438687 0.709825 1\n Rh Rh17 1 0.000000 0.626193 0.476501 1\n Rh Rh18 1 0.000000 0.876138 0.413340 1\n Rh Rh19 1 0.000000 0.250546 0.444519 1\n Rh Rh20 1 0.000000 0.501136 0.382973 1\n Rh Rh21 1 0.000000 0.747471 0.321105 1\n Rh Rh22 1 0.000000 0.006756 0.261467 1\n Rh Rh23 1 0.000000 0.124384 0.351905 1\n Rh Rh24 1 0.000000 0.373813 0.290175 1\n Rh Rh25 1 0.500000 0.688358 0.398557 1\n Rh Rh26 1 0.500000 0.932408 0.333837 1\n Rh Rh27 1 0.500000 0.313823 0.367591 1\n Rh Rh28 1 0.500000 0.561580 0.305738 1\n Rh Rh29 1 0.500000 0.813235 0.492458 1\n Rh Rh30 1 0.500000 0.063385 0.429238 1\n Rh Rh31 1 0.500000 0.189348 0.275260 1\n Rh Rh32 1 0.500000 0.438041 0.460528 1\n", "surface_energy": 2.1627324525361553, "surface_energy_EV_PER_ANG2": 0.13498714851602595, "tasks": { "OUC": 2840, "slab": 2847 } }, { "area_fraction": 0.04469480134535629, "initial_structure": "# generated using pymatgen\ndata_Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.71878598\n_cell_length_b 4.70822953\n_cell_length_c 27.83509151\n_cell_angle_alpha 88.33867477\n_cell_angle_beta 87.20071064\n_cell_angle_gamma 73.21824127\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh\n_chemical_formula_sum Rh15\n_cell_volume 340.684779505\n_cell_formula_units_Z 15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.291667 0.125000 0.291667 1\n Rh Rh2 1 0.875000 0.041667 0.208333 1\n Rh Rh3 1 0.583333 0.583333 0.250000 1\n Rh Rh4 1 0.416667 0.750000 0.416667 1\n Rh Rh5 1 0.000000 0.666667 0.333333 1\n Rh Rh6 1 0.708333 0.208333 0.375000 1\n Rh Rh7 1 0.541667 0.375000 0.541667 1\n Rh Rh8 1 0.125000 0.291667 0.458333 1\n Rh Rh9 1 0.833333 0.833333 0.500000 1\n Rh Rh10 1 0.666667 0.000000 0.666667 1\n Rh Rh11 1 0.250000 0.916667 0.583333 1\n Rh Rh12 1 0.958333 0.458333 0.625000 1\n Rh Rh13 1 0.791667 0.625000 0.791667 1\n Rh Rh14 1 0.375000 0.541667 0.708333 1\n Rh Rh15 1 0.083333 0.083333 0.750000 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.71878598\n_cell_length_b 4.70822953\n_cell_length_c 27.83509151\n_cell_angle_alpha 88.33867477\n_cell_angle_beta 87.20071064\n_cell_angle_gamma 73.21824127\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh\n_chemical_formula_sum Rh15\n_cell_volume 340.684779505\n_cell_formula_units_Z 15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.288742 0.130753 0.291765 1\n Rh Rh2 1 0.875134 0.037296 0.212436 1\n Rh Rh3 1 0.585031 0.582128 0.247809 1\n Rh Rh4 1 0.416962 0.750207 0.415869 1\n Rh Rh5 1 0.999660 0.667784 0.332897 1\n Rh Rh6 1 0.708539 0.208555 0.374366 1\n Rh Rh7 1 0.541541 0.375250 0.541669 1\n Rh Rh8 1 0.125126 0.291417 0.458331 1\n Rh Rh9 1 0.833333 0.833333 0.500000 1\n Rh Rh10 1 0.667007 0.998883 0.667103 1\n Rh Rh11 1 0.249705 0.916460 0.584131 1\n Rh Rh12 1 0.958127 0.458111 0.625634 1\n Rh Rh13 1 0.791533 0.629371 0.787564 1\n Rh Rh14 1 0.377925 0.535914 0.708235 1\n Rh Rh15 1 0.081635 0.084539 0.752191 1\n", "surface_energy": 2.3947359331867144, "surface_energy_EV_PER_ANG2": 0.14946766748270957, "tasks": { "OUC": 2167, "slab": 2228 } }, { "area_fraction": 0.58487172086699, "initial_structure": "# generated using pymatgen\ndata_Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.71797280\n_cell_length_b 2.71797280\n_cell_length_c 26.63194913\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh\n_chemical_formula_sum Rh6\n_cell_volume 170.382033691\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.333334 0.666668 0.083333 1\n Rh Rh2 1 0.000000 0.000000 0.000000 1\n Rh Rh3 1 0.666666 0.333332 0.166667 1\n Rh Rh4 1 0.333334 0.666668 0.333333 1\n Rh Rh5 1 0.000000 0.000000 0.250000 1\n Rh Rh6 1 0.666666 0.333332 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.71797280\n_cell_length_b 2.71797280\n_cell_length_c 26.63194913\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh\n_chemical_formula_sum Rh6\n_cell_volume 170.382033691\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.333334 0.666668 0.083281 1\n Rh Rh2 1 0.000000 0.000000 0.001233 1\n Rh Rh3 1 0.666666 0.333332 0.166222 1\n Rh Rh4 1 0.333334 0.666668 0.333385 1\n Rh Rh5 1 0.000000 0.000000 0.250445 1\n Rh Rh6 1 0.666666 0.333332 0.415434 1\n", "surface_energy": 1.9892335190153443, "surface_energy_EV_PER_ANG2": 0.12415819633607325, "tasks": { "OUC": 263, "slab": 2036 } } ], "weighted_surface_energy": 2.1198388120125187, "weighted_surface_energy_EV_PER_ANG2": 0.13230993792672383 }, { "cohesive_energy": 2.9333081781666666, "e_above_hull": 0, "material_id": "mp-20483", "polymorph": 0, "pretty_formula": "Pb", "shape_factor": 5.292125347002767, "spacegroup": { "number": 225, "symbol": "Fm-3m" }, "surface_anisotropy": 0.052794733130018, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03845600\n_cell_length_b 9.45621069\n_cell_length_c 41.86959454\n_cell_angle_alpha 88.00258956\n_cell_angle_beta 86.55051912\n_cell_angle_gamma 74.54925479\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb30\n_cell_volume 1918.91857974\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.400000 0.825000 0.375000 1\n Pb Pb2 1 0.400000 0.658333 0.541667 1\n Pb Pb3 1 0.400000 0.491667 0.708333 1\n Pb Pb4 1 0.200000 0.291667 0.308333 1\n Pb Pb5 1 0.200000 0.125000 0.475000 1\n Pb Pb6 1 0.200000 0.958333 0.641667 1\n Pb Pb7 1 0.000000 0.258333 0.741667 1\n Pb Pb8 1 0.000000 0.591667 0.408333 1\n Pb Pb9 1 0.000000 0.425000 0.575000 1\n Pb Pb10 1 0.800000 0.058333 0.341667 1\n Pb Pb11 1 0.800000 0.891667 0.508333 1\n Pb Pb12 1 0.800000 0.725000 0.675000 1\n Pb Pb13 1 0.600000 0.525000 0.275000 1\n Pb Pb14 1 0.600000 0.358333 0.441667 1\n Pb Pb15 1 0.600000 0.191667 0.608333 1\n Pb Pb16 1 0.000000 0.675000 0.325000 1\n Pb Pb17 1 0.000000 0.508333 0.491667 1\n Pb Pb18 1 0.000000 0.341667 0.658333 1\n Pb Pb19 1 0.800000 0.141667 0.258333 1\n Pb Pb20 1 0.800000 0.975000 0.425000 1\n Pb Pb21 1 0.800000 0.808333 0.591667 1\n Pb Pb22 1 0.600000 0.441667 0.358333 1\n Pb Pb23 1 0.600000 0.275000 0.525000 1\n Pb Pb24 1 0.600000 0.108333 0.691667 1\n Pb Pb25 1 0.400000 0.908333 0.291667 1\n Pb Pb26 1 0.400000 0.741667 0.458333 1\n Pb Pb27 1 0.400000 0.575000 0.625000 1\n Pb Pb28 1 0.200000 0.208333 0.391667 1\n Pb Pb29 1 0.200000 0.041667 0.558333 1\n Pb Pb30 1 0.200000 0.875000 0.725000 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03845600\n_cell_length_b 9.45621069\n_cell_length_c 41.86959454\n_cell_angle_alpha 88.00258956\n_cell_angle_beta 86.55051912\n_cell_angle_gamma 74.54925479\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb30\n_cell_volume 1918.91857974\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.397694 0.831475 0.373137 1\n Pb Pb2 1 0.400738 0.657245 0.541280 1\n Pb Pb3 1 0.404616 0.482054 0.708714 1\n Pb Pb4 1 0.201080 0.290448 0.307391 1\n Pb Pb5 1 0.199974 0.124096 0.475957 1\n Pb Pb6 1 0.201136 0.955793 0.641935 1\n Pb Pb7 1 0.005613 0.253132 0.735642 1\n Pb Pb8 1 0.001791 0.590502 0.405916 1\n Pb Pb9 1 0.998717 0.426823 0.575743 1\n Pb Pb10 1 0.803430 0.052430 0.340709 1\n Pb Pb11 1 0.800111 0.892445 0.507334 1\n Pb Pb12 1 0.795932 0.730439 0.677697 1\n Pb Pb13 1 0.603833 0.512996 0.279338 1\n Pb Pb14 1 0.601009 0.357463 0.440518 1\n Pb Pb15 1 0.602014 0.187183 0.608789 1\n Pb Pb16 1 0.004068 0.669561 0.322303 1\n Pb Pb17 1 0.999889 0.507555 0.492666 1\n Pb Pb18 1 0.996570 0.347570 0.659291 1\n Pb Pb19 1 0.794387 0.146868 0.264358 1\n Pb Pb20 1 0.801283 0.973177 0.424257 1\n Pb Pb21 1 0.798209 0.809498 0.594084 1\n Pb Pb22 1 0.598864 0.444207 0.358065 1\n Pb Pb23 1 0.600026 0.275904 0.524043 1\n Pb Pb24 1 0.598920 0.109552 0.692609 1\n Pb Pb25 1 0.395384 0.917946 0.291286 1\n Pb Pb26 1 0.399262 0.742755 0.458720 1\n Pb Pb27 1 0.402306 0.568525 0.626863 1\n Pb Pb28 1 0.197986 0.212817 0.391211 1\n Pb Pb29 1 0.198991 0.042537 0.559482 1\n Pb Pb30 1 0.196167 0.887004 0.720662 1\n", "surface_energy": 0.344974895295348, "surface_energy_EV_PER_ANG2": 0.021531640388956136, "tasks": { "OUC": 2759, "slab": 2829 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56630295\n_cell_length_b 5.02427300\n_cell_length_c 28.53042926\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb8\n_cell_volume 511.210503177\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.000000 0.000000 0.875000 1\n Pb Pb2 1 0.000000 0.000000 0.000000 1\n Pb Pb3 1 0.500000 0.500000 0.937500 1\n Pb Pb4 1 0.500000 0.500000 0.812500 1\n Pb Pb5 1 0.000000 0.000000 0.625000 1\n Pb Pb6 1 0.000000 0.000000 0.750000 1\n Pb Pb7 1 0.500000 0.500000 0.687500 1\n Pb Pb8 1 0.500000 0.500000 0.562500 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56630295\n_cell_length_b 5.02427300\n_cell_length_c 28.53042926\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb8\n_cell_volume 511.210503177\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.000000 0.000000 0.875194 1\n Pb Pb2 1 0.000000 0.000000 0.992289 1\n Pb Pb3 1 0.500000 0.500000 0.940663 1\n Pb Pb4 1 0.500000 0.500000 0.814471 1\n Pb Pb5 1 0.000000 0.000000 0.621837 1\n Pb Pb6 1 0.000000 0.000000 0.748029 1\n Pb Pb7 1 0.500000 0.500000 0.687306 1\n Pb Pb8 1 0.500000 0.500000 0.570211 1\n", "surface_energy": 0.33107045727625767, "surface_energy_EV_PER_ANG2": 0.020663793588158456, "tasks": { "OUC": 237, "slab": 1746 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04048200\n_cell_length_b 7.98829936\n_cell_length_c 28.74033405\n_cell_angle_alpha 93.09767449\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb18\n_cell_volume 1155.53521245\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.000000 0.986112 0.347222 1\n Pb Pb2 1 0.000000 0.374999 0.291667 1\n Pb Pb3 1 0.000000 0.597222 0.402778 1\n Pb Pb4 1 0.500000 0.680556 0.319444 1\n Pb Pb5 1 0.500000 0.069445 0.263889 1\n Pb Pb6 1 0.500000 0.291666 0.375000 1\n Pb Pb7 1 0.000000 0.819445 0.513889 1\n Pb Pb8 1 0.000000 0.208333 0.458333 1\n Pb Pb9 1 0.000000 0.430556 0.569444 1\n Pb Pb10 1 0.500000 0.513889 0.486111 1\n Pb Pb11 1 0.500000 0.902778 0.430556 1\n Pb Pb12 1 0.500000 0.124999 0.541667 1\n Pb Pb13 1 0.000000 0.652778 0.680556 1\n Pb Pb14 1 0.000000 0.041666 0.625000 1\n Pb Pb15 1 0.000000 0.263889 0.736111 1\n Pb Pb16 1 0.500000 0.347222 0.652778 1\n Pb Pb17 1 0.500000 0.736112 0.597222 1\n Pb Pb18 1 0.500000 0.958333 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04048200\n_cell_length_b 7.98829936\n_cell_length_c 28.74033405\n_cell_angle_alpha 93.09767449\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb18\n_cell_volume 1155.53521245\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.000000 0.988105 0.344682 1\n Pb Pb2 1 0.000000 0.362772 0.292569 1\n Pb Pb3 1 0.000000 0.589620 0.397026 1\n Pb Pb4 1 0.500000 0.695863 0.319027 1\n Pb Pb5 1 0.500000 0.088551 0.271985 1\n Pb Pb6 1 0.500000 0.293422 0.375546 1\n Pb Pb7 1 0.000000 0.819947 0.509014 1\n Pb Pb8 1 0.000000 0.206724 0.457412 1\n Pb Pb9 1 0.000000 0.435795 0.572653 1\n Pb Pb10 1 0.500000 0.513387 0.490986 1\n Pb Pb11 1 0.500000 0.897539 0.427347 1\n Pb Pb12 1 0.500000 0.126608 0.542588 1\n Pb Pb13 1 0.000000 0.637471 0.680973 1\n Pb Pb14 1 0.000000 0.039910 0.624454 1\n Pb Pb15 1 0.000000 0.244783 0.728015 1\n Pb Pb16 1 0.500000 0.345229 0.655318 1\n Pb Pb17 1 0.500000 0.743714 0.602974 1\n Pb Pb18 1 0.500000 0.970560 0.707431 1\n", "surface_energy": 0.3476777637596533, "surface_energy_EV_PER_ANG2": 0.021700340177218256, "tasks": { "OUC": 2762, "slab": 2814 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.00196200\n_cell_length_b 6.18369686\n_cell_length_c 22.62147686\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 113.85651194\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb10\n_cell_volume 639.915023057\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.600000 0.200000 0.400000 1\n Pb Pb2 1 0.200000 0.400000 0.300000 1\n Pb Pb3 1 0.800000 0.600000 0.200000 1\n Pb Pb4 1 0.400000 0.800000 0.100000 1\n Pb Pb5 1 0.000000 0.000000 0.000000 1\n Pb Pb6 1 0.900000 0.800000 0.350000 1\n Pb Pb7 1 0.500000 0.000000 0.250000 1\n Pb Pb8 1 0.100000 0.200000 0.150000 1\n Pb Pb9 1 0.700000 0.400000 0.050000 1\n Pb Pb10 1 0.300000 0.600000 0.450000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.00196200\n_cell_length_b 6.18369686\n_cell_length_c 22.62147686\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 113.85651194\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb10\n_cell_volume 639.915023057\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.603456 0.206911 0.400016 1\n Pb Pb2 1 0.201162 0.402325 0.299084 1\n Pb Pb3 1 0.799639 0.599278 0.198618 1\n Pb Pb4 1 0.402153 0.804306 0.097619 1\n Pb Pb5 1 0.011196 0.022391 0.014428 1\n Pb Pb6 1 0.897847 0.795694 0.352381 1\n Pb Pb7 1 0.500361 0.000722 0.251382 1\n Pb Pb8 1 0.098838 0.197675 0.150916 1\n Pb Pb9 1 0.696544 0.393089 0.049984 1\n Pb Pb10 1 0.288804 0.577609 0.435572 1\n", "surface_energy": 0.35354827508557146, "surface_energy_EV_PER_ANG2": 0.022066748691266055, "tasks": { "OUC": 240, "slab": 1540 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.17551409\n_cell_length_b 7.97673649\n_cell_length_c 24.37507400\n_cell_angle_alpha 93.96545027\n_cell_angle_beta 95.12480217\n_cell_angle_gamma 105.11585275\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb18\n_cell_volume 1149.19994325\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.208333 0.805556 0.402778 1\n Pb Pb2 1 0.875000 0.916667 0.291667 1\n Pb Pb3 1 0.041667 0.361111 0.347222 1\n Pb Pb4 1 0.458333 0.138889 0.319444 1\n Pb Pb5 1 0.625000 0.583333 0.375000 1\n Pb Pb6 1 0.291667 0.694445 0.263889 1\n Pb Pb7 1 0.708333 0.138889 0.569444 1\n Pb Pb8 1 0.375000 0.250000 0.458333 1\n Pb Pb9 1 0.541667 0.694445 0.513889 1\n Pb Pb10 1 0.958333 0.472222 0.486111 1\n Pb Pb11 1 0.125000 0.916667 0.541667 1\n Pb Pb12 1 0.791667 0.027778 0.430556 1\n Pb Pb13 1 0.208333 0.472222 0.736111 1\n Pb Pb14 1 0.875000 0.583333 0.625000 1\n Pb Pb15 1 0.041667 0.027778 0.680556 1\n Pb Pb16 1 0.458333 0.805556 0.652778 1\n Pb Pb17 1 0.625000 0.250000 0.708333 1\n Pb Pb18 1 0.291667 0.361111 0.597222 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.17551409\n_cell_length_b 7.97673649\n_cell_length_c 24.37507400\n_cell_angle_alpha 93.96545027\n_cell_angle_beta 95.12480217\n_cell_angle_gamma 105.11585275\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb18\n_cell_volume 1149.19994325\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.204408 0.801249 0.403384 1\n Pb Pb2 1 0.862090 0.909490 0.295187 1\n Pb Pb3 1 0.036991 0.344864 0.343182 1\n Pb Pb4 1 0.454688 0.129108 0.321312 1\n Pb Pb5 1 0.628785 0.578588 0.371915 1\n Pb Pb6 1 0.293421 0.712756 0.275587 1\n Pb Pb7 1 0.709824 0.138133 0.571753 1\n Pb Pb8 1 0.363761 0.242998 0.454123 1\n Pb Pb9 1 0.544880 0.699911 0.513225 1\n Pb Pb10 1 0.955120 0.466756 0.486775 1\n Pb Pb11 1 0.136239 0.923669 0.545877 1\n Pb Pb12 1 0.790176 0.028534 0.428247 1\n Pb Pb13 1 0.206579 0.453911 0.724413 1\n Pb Pb14 1 0.871215 0.588078 0.628085 1\n Pb Pb15 1 0.045312 0.037559 0.678688 1\n Pb Pb16 1 0.463009 0.821803 0.656818 1\n Pb Pb17 1 0.637910 0.257177 0.704813 1\n Pb Pb18 1 0.295592 0.365418 0.596616 1\n", "surface_energy": 0.3198718787794607, "surface_energy_EV_PER_ANG2": 0.019964833262787265, "tasks": { "OUC": 2835, "slab": 2842 } }, { "area_fraction": 0.25253802039232287, "initial_structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56104349\n_cell_length_b 3.56104349\n_cell_length_c 20.14430000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb4\n_cell_volume 255.450487513\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.000000 0.000000 0.000000 1\n Pb Pb2 1 0.500000 0.500000 0.875000 1\n Pb Pb3 1 0.000000 0.000000 0.750000 1\n Pb Pb4 1 0.500000 0.500000 0.625000 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56104349\n_cell_length_b 3.56104349\n_cell_length_c 20.14430000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb4\n_cell_volume 255.450487513\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.000000 0.000000 0.996916 1\n Pb Pb2 1 0.500000 0.500000 0.879774 1\n Pb Pb3 1 0.000000 0.000000 0.745226 1\n Pb Pb4 1 0.500000 0.500000 0.628084 1\n", "surface_energy": 0.2848334112534181, "surface_energy_EV_PER_ANG2": 0.01777790403158926, "tasks": { "OUC": 238, "slab": 377 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57665499\n_cell_length_b 8.78319941\n_cell_length_c 32.61249722\n_cell_angle_alpha 94.42774045\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb16\n_cell_volume 1021.44680344\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.000000 0.515625 0.484375 1\n Pb Pb2 1 0.000000 0.453125 0.296875 1\n Pb Pb3 1 0.000000 0.140625 0.359375 1\n Pb Pb4 1 0.000000 0.828125 0.421875 1\n Pb Pb5 1 0.500000 0.796875 0.328125 1\n Pb Pb6 1 0.500000 0.484375 0.390625 1\n Pb Pb7 1 0.500000 0.171875 0.453125 1\n Pb Pb8 1 0.500000 0.109375 0.265625 1\n Pb Pb9 1 0.000000 0.265625 0.734375 1\n Pb Pb10 1 0.000000 0.203125 0.546875 1\n Pb Pb11 1 0.000000 0.890625 0.609375 1\n Pb Pb12 1 0.000000 0.578125 0.671875 1\n Pb Pb13 1 0.500000 0.546875 0.578125 1\n Pb Pb14 1 0.500000 0.234375 0.640625 1\n Pb Pb15 1 0.500000 0.921875 0.703125 1\n Pb Pb16 1 0.500000 0.859375 0.515625 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57665499\n_cell_length_b 8.78319941\n_cell_length_c 32.61249722\n_cell_angle_alpha 94.42774045\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb16\n_cell_volume 1021.44680344\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.000000 0.512174 0.483188 1\n Pb Pb2 1 0.000000 0.441125 0.296851 1\n Pb Pb3 1 0.000000 0.140289 0.358523 1\n Pb Pb4 1 0.000000 0.828366 0.418105 1\n Pb Pb5 1 0.500000 0.801200 0.327138 1\n Pb Pb6 1 0.500000 0.483032 0.388951 1\n Pb Pb7 1 0.500000 0.175148 0.453284 1\n Pb Pb8 1 0.500000 0.123704 0.270275 1\n Pb Pb9 1 0.000000 0.251296 0.729725 1\n Pb Pb10 1 0.000000 0.199852 0.546716 1\n Pb Pb11 1 0.000000 0.891968 0.611049 1\n Pb Pb12 1 0.000000 0.573800 0.672862 1\n Pb Pb13 1 0.500000 0.546634 0.581895 1\n Pb Pb14 1 0.500000 0.234711 0.641477 1\n Pb Pb15 1 0.500000 0.933875 0.703149 1\n Pb Pb16 1 0.500000 0.862826 0.516812 1\n", "surface_energy": 0.30148783059225753, "surface_energy_EV_PER_ANG2": 0.01881739117393264, "tasks": { "OUC": 2753, "slab": 2758 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57982849\n_cell_length_b 14.70801586\n_cell_length_c 22.76197018\n_cell_angle_alpha 105.82474738\n_cell_angle_beta 90.00002129\n_cell_angle_gamma 89.99998072\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb18\n_cell_volume 1153.04567043\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.000000 0.597222 0.402778 1\n Pb Pb2 1 0.000000 0.430556 0.569444 1\n Pb Pb3 1 0.000000 0.263889 0.736111 1\n Pb Pb4 1 0.000000 0.986111 0.347222 1\n Pb Pb5 1 0.000000 0.819444 0.513889 1\n Pb Pb6 1 0.000000 0.652778 0.680556 1\n Pb Pb7 1 0.000000 0.375000 0.291667 1\n Pb Pb8 1 0.000000 0.208333 0.458333 1\n Pb Pb9 1 0.000000 0.041667 0.625000 1\n Pb Pb10 1 0.500000 0.791667 0.375000 1\n Pb Pb11 1 0.500000 0.625000 0.541667 1\n Pb Pb12 1 0.500000 0.458333 0.708333 1\n Pb Pb13 1 0.500000 0.180556 0.319444 1\n Pb Pb14 1 0.500000 0.013889 0.486111 1\n Pb Pb15 1 0.500000 0.847222 0.652778 1\n Pb Pb16 1 0.500000 0.569444 0.263889 1\n Pb Pb17 1 0.500000 0.402778 0.430556 1\n Pb Pb18 1 0.500000 0.236111 0.597222 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57982849\n_cell_length_b 14.70801586\n_cell_length_c 22.76197018\n_cell_angle_alpha 105.82474738\n_cell_angle_beta 90.00002129\n_cell_angle_gamma 89.99998072\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb18\n_cell_volume 1153.04567043\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.000086 0.599932 0.402177 1\n Pb Pb2 1 0.999662 0.431553 0.573657 1\n Pb Pb3 1 0.999618 0.267999 0.728072 1\n Pb Pb4 1 0.000359 0.993193 0.348682 1\n Pb Pb5 1 0.000600 0.818782 0.511766 1\n Pb Pb6 1 0.999834 0.655916 0.676837 1\n Pb Pb7 1 0.000041 0.381990 0.292883 1\n Pb Pb8 1 0.999641 0.207557 0.455404 1\n Pb Pb9 1 0.999813 0.038137 0.623248 1\n Pb Pb10 1 0.500750 0.794770 0.376803 1\n Pb Pb11 1 0.500125 0.625884 0.544657 1\n Pb Pb12 1 0.499944 0.451888 0.706937 1\n Pb Pb13 1 0.499401 0.177179 0.323229 1\n Pb Pb14 1 0.499676 0.014284 0.488365 1\n Pb Pb15 1 0.499490 0.840007 0.651370 1\n Pb Pb16 1 0.501024 0.565553 0.272093 1\n Pb Pb17 1 0.500095 0.402077 0.426215 1\n Pb Pb18 1 0.499839 0.233299 0.597606 1\n", "surface_energy": 0.28884719291922334, "surface_energy_EV_PER_ANG2": 0.018028424590060373, "tasks": { "OUC": 2839, "slab": 2845 } }, { "area_fraction": 0.002781660540196519, "initial_structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57250145\n_cell_length_b 10.77336139\n_cell_length_c 33.22118327\n_cell_angle_alpha 92.41350575\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb20\n_cell_volume 1277.47767445\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.000000 0.312500 0.712500 1\n Pb Pb2 1 0.000000 0.862500 0.662500 1\n Pb Pb3 1 0.000000 0.512500 0.512500 1\n Pb Pb4 1 0.000000 0.412500 0.612500 1\n Pb Pb5 1 0.000000 0.962500 0.562500 1\n Pb Pb6 1 0.500000 0.137500 0.637500 1\n Pb Pb7 1 0.500000 0.687500 0.587500 1\n Pb Pb8 1 0.500000 0.587500 0.687500 1\n Pb Pb9 1 0.500000 0.237500 0.537500 1\n Pb Pb10 1 0.500000 0.037500 0.737500 1\n Pb Pb11 1 0.000000 0.062500 0.462500 1\n Pb Pb12 1 0.000000 0.612500 0.412500 1\n Pb Pb13 1 0.000000 0.262500 0.262500 1\n Pb Pb14 1 0.000000 0.162500 0.362500 1\n Pb Pb15 1 0.000000 0.712500 0.312500 1\n Pb Pb16 1 0.500000 0.887500 0.387500 1\n Pb Pb17 1 0.500000 0.437500 0.337500 1\n Pb Pb18 1 0.500000 0.337500 0.437500 1\n Pb Pb19 1 0.500000 0.987500 0.287500 1\n Pb Pb20 1 0.500000 0.787500 0.487500 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57250145\n_cell_length_b 10.77336139\n_cell_length_c 33.22118327\n_cell_angle_alpha 92.41350575\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb20\n_cell_volume 1277.47767445\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.000000 0.307572 0.712006 1\n Pb Pb2 1 0.000000 0.863083 0.665173 1\n Pb Pb3 1 0.000000 0.513971 0.513202 1\n Pb Pb4 1 0.000000 0.411928 0.614983 1\n Pb Pb5 1 0.000000 0.962495 0.563498 1\n Pb Pb6 1 0.500000 0.139134 0.639196 1\n Pb Pb7 1 0.500000 0.688498 0.589363 1\n Pb Pb8 1 0.500000 0.585163 0.685077 1\n Pb Pb9 1 0.500000 0.235380 0.538843 1\n Pb Pb10 1 0.500000 0.046358 0.732944 1\n Pb Pb11 1 0.000000 0.064620 0.461157 1\n Pb Pb12 1 0.000000 0.611502 0.410637 1\n Pb Pb13 1 0.000000 0.253642 0.267056 1\n Pb Pb14 1 0.000000 0.160866 0.360804 1\n Pb Pb15 1 0.000000 0.714837 0.314923 1\n Pb Pb16 1 0.500000 0.888072 0.385017 1\n Pb Pb17 1 0.500000 0.436917 0.334827 1\n Pb Pb18 1 0.500000 0.337505 0.436502 1\n Pb Pb19 1 0.500000 0.992428 0.287994 1\n Pb Pb20 1 0.500000 0.786029 0.486798 1\n", "surface_energy": 0.2922445779957102, "surface_energy_EV_PER_ANG2": 0.018240472697697574, "tasks": { "OUC": 2754, "slab": 2761 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.55694227\n_cell_length_b 7.99449116\n_cell_length_c 27.79235137\n_cell_angle_alpha 86.56706079\n_cell_angle_beta 86.33105811\n_cell_angle_gamma 77.14631589\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb12\n_cell_volume 768.072032546\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.666666 0.395833 0.270833 1\n Pb Pb2 1 0.333334 0.020834 0.312500 1\n Pb Pb3 1 0.000000 0.520833 0.479167 1\n Pb Pb4 1 0.000000 0.645833 0.354167 1\n Pb Pb5 1 0.666666 0.270833 0.395833 1\n Pb Pb6 1 0.333334 0.895834 0.437500 1\n Pb Pb7 1 0.666666 0.145833 0.520833 1\n Pb Pb8 1 0.333334 0.770834 0.562500 1\n Pb Pb9 1 0.000000 0.270833 0.729167 1\n Pb Pb10 1 0.000000 0.395833 0.604167 1\n Pb Pb11 1 0.666666 0.020833 0.645833 1\n Pb Pb12 1 0.333334 0.645834 0.687500 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.55694227\n_cell_length_b 7.99449116\n_cell_length_c 27.79235137\n_cell_angle_alpha 86.56706079\n_cell_angle_beta 86.33105811\n_cell_angle_gamma 77.14631589\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb12\n_cell_volume 768.072032546\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.668199 0.385676 0.277258 1\n Pb Pb2 1 0.329011 0.027693 0.314212 1\n Pb Pb3 1 0.999476 0.522026 0.479200 1\n Pb Pb4 1 0.000431 0.647154 0.350606 1\n Pb Pb5 1 0.665748 0.272671 0.394471 1\n Pb Pb6 1 0.333634 0.898381 0.434210 1\n Pb Pb7 1 0.667190 0.144639 0.520802 1\n Pb Pb8 1 0.333034 0.768287 0.565789 1\n Pb Pb9 1 0.998461 0.281017 0.722730 1\n Pb Pb10 1 0.000916 0.393995 0.605536 1\n Pb Pb11 1 0.666235 0.019508 0.649395 1\n Pb Pb12 1 0.337664 0.638954 0.685791 1\n", "surface_energy": 0.32200233487287594, "surface_energy_EV_PER_ANG2": 0.020097805879326806, "tasks": { "OUC": 2655, "slab": 2695 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57933069\n_cell_length_b 16.81436260\n_cell_length_c 34.53700046\n_cell_angle_alpha 99.73050173\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb32\n_cell_volume 2048.67727939\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.000000 0.625000 0.726562 1\n Pb Pb2 1 0.000000 0.875000 0.664062 1\n Pb Pb3 1 0.000000 0.250000 0.695312 1\n Pb Pb4 1 0.000000 0.500000 0.632812 1\n Pb Pb5 1 0.000000 0.750000 0.570312 1\n Pb Pb6 1 0.000000 0.000000 0.507812 1\n Pb Pb7 1 0.000000 0.125000 0.601562 1\n Pb Pb8 1 0.000000 0.375000 0.539062 1\n Pb Pb9 1 0.500000 0.687500 0.648438 1\n Pb Pb10 1 0.500000 0.937500 0.585937 1\n Pb Pb11 1 0.500000 0.312500 0.617188 1\n Pb Pb12 1 0.500000 0.562500 0.554688 1\n Pb Pb13 1 0.500000 0.812500 0.742188 1\n Pb Pb14 1 0.500000 0.062500 0.679688 1\n Pb Pb15 1 0.500000 0.187500 0.523438 1\n Pb Pb16 1 0.500000 0.437500 0.710938 1\n Pb Pb17 1 0.000000 0.625000 0.476562 1\n Pb Pb18 1 0.000000 0.875000 0.414062 1\n Pb Pb19 1 0.000000 0.250000 0.445312 1\n Pb Pb20 1 0.000000 0.500000 0.382812 1\n Pb Pb21 1 0.000000 0.750000 0.320312 1\n Pb Pb22 1 0.000000 0.000000 0.257812 1\n Pb Pb23 1 0.000000 0.125000 0.351562 1\n Pb Pb24 1 0.000000 0.375000 0.289062 1\n Pb Pb25 1 0.500000 0.687500 0.398438 1\n Pb Pb26 1 0.500000 0.937500 0.335938 1\n Pb Pb27 1 0.500000 0.312500 0.367188 1\n Pb Pb28 1 0.500000 0.562500 0.304688 1\n Pb Pb29 1 0.500000 0.812500 0.492188 1\n Pb Pb30 1 0.500000 0.062500 0.429688 1\n Pb Pb31 1 0.500000 0.187500 0.273438 1\n Pb Pb32 1 0.500000 0.437500 0.460938 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57933069\n_cell_length_b 16.81436260\n_cell_length_c 34.53700046\n_cell_angle_alpha 99.73050173\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb32\n_cell_volume 2048.67727939\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.000000 0.627723 0.726013 1\n Pb Pb2 1 -0.000000 0.876477 0.666761 1\n Pb Pb3 1 0.000000 0.249018 0.693532 1\n Pb Pb4 1 0.000000 0.501775 0.635642 1\n Pb Pb5 1 0.000000 0.749193 0.570755 1\n Pb Pb6 1 0.000000 0.999543 0.508270 1\n Pb Pb7 1 0.000000 0.126055 0.603489 1\n Pb Pb8 1 0.000000 0.373945 0.539022 1\n Pb Pb9 1 0.500000 0.688175 0.650356 1\n Pb Pb10 1 0.500000 0.937077 0.586876 1\n Pb Pb11 1 0.500000 0.313026 0.619689 1\n Pb Pb12 1 0.500000 0.563041 0.555280 1\n Pb Pb13 1 0.500000 0.804797 0.738009 1\n Pb Pb14 1 0.500000 0.063721 0.678111 1\n Pb Pb15 1 0.500000 0.187218 0.524105 1\n Pb Pb16 1 0.500000 0.436675 0.708934 1\n Pb Pb17 1 0.000000 0.625282 0.475895 1\n Pb Pb18 1 0.000000 0.875423 0.413123 1\n Pb Pb19 1 0.000000 0.249459 0.444720 1\n Pb Pb20 1 -0.000000 0.499474 0.380311 1\n Pb Pb21 1 0.000000 0.748779 0.321889 1\n Pb Pb22 1 0.000000 0.007703 0.261991 1\n Pb Pb23 1 0.000000 0.124325 0.349644 1\n Pb Pb24 1 0.000000 0.375825 0.291066 1\n Pb Pb25 1 0.500000 0.686445 0.396511 1\n Pb Pb26 1 0.500000 0.936023 0.333239 1\n Pb Pb27 1 0.500000 0.310725 0.364358 1\n Pb Pb28 1 0.500000 0.563482 0.306468 1\n Pb Pb29 1 0.500000 0.812957 0.491730 1\n Pb Pb30 1 0.500000 0.063307 0.429245 1\n Pb Pb31 1 0.500000 0.184777 0.273987 1\n Pb Pb32 1 0.500000 0.438555 0.460978 1\n", "surface_energy": 0.2865603084816029, "surface_energy_EV_PER_ANG2": 0.017885688483771284, "tasks": { "OUC": 2843, "slab": 2890 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57125977\n_cell_length_b 6.18024371\n_cell_length_c 27.31029237\n_cell_angle_alpha 91.94011359\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.79363704\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb9\n_cell_volume 576.704224258\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.611111 0.222222 0.388889 1\n Pb Pb2 1 0.055556 0.111111 0.277778 1\n Pb Pb3 1 0.333333 0.666667 0.333333 1\n Pb Pb4 1 0.444444 0.888889 0.555556 1\n Pb Pb5 1 0.888889 0.777778 0.444444 1\n Pb Pb6 1 0.166667 0.333333 0.500000 1\n Pb Pb7 1 0.277778 0.555556 0.722222 1\n Pb Pb8 1 0.722222 0.444445 0.611111 1\n Pb Pb9 1 0.000000 0.000000 0.666667 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57125977\n_cell_length_b 6.18024371\n_cell_length_c 27.31029237\n_cell_angle_alpha 91.94011359\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.79363704\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb9\n_cell_volume 576.704224258\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.610403 0.220807 0.387086 1\n Pb Pb2 1 0.059451 0.118901 0.284430 1\n Pb Pb3 1 0.335622 0.671245 0.331228 1\n Pb Pb4 1 0.448291 0.896584 0.560259 1\n Pb Pb5 1 0.885042 0.770083 0.439741 1\n Pb Pb6 1 0.166667 0.333333 0.500000 1\n Pb Pb7 1 0.273883 0.547766 0.715570 1\n Pb Pb8 1 0.722930 0.445860 0.612914 1\n Pb Pb9 1 0.997711 0.995422 0.668772 1\n", "surface_energy": 0.33258274663554344, "surface_energy_EV_PER_ANG2": 0.020758183270109972, "tasks": { "OUC": 2831, "slab": 2833 } }, { "area_fraction": 0.7446803190674804, "initial_structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56420567\n_cell_length_b 3.56420567\n_cell_length_c 34.92630397\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb6\n_cell_volume 384.245486723\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.333334 0.666668 0.083333 1\n Pb Pb2 1 0.000000 0.000000 0.000000 1\n Pb Pb3 1 0.666666 0.333332 0.166667 1\n Pb Pb4 1 0.333334 0.666668 0.333333 1\n Pb Pb5 1 0.000000 0.000000 0.250000 1\n Pb Pb6 1 0.666666 0.333332 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56420567\n_cell_length_b 3.56420567\n_cell_length_c 34.92630397\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb6\n_cell_volume 384.245486723\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1 0.333334 0.666668 0.080746 1\n Pb Pb2 1 0.000000 0.000000 0.002044 1\n Pb Pb3 1 0.666666 0.333332 0.167255 1\n Pb Pb4 1 0.333334 0.666668 0.335920 1\n Pb Pb5 1 0.000000 0.000000 0.249412 1\n Pb Pb6 1 0.666666 0.333332 0.414623 1\n", "surface_energy": 0.2532820912283015, "surface_energy_EV_PER_ANG2": 0.01580862543815405, "tasks": { "OUC": 236, "slab": 1525 } } ], "weighted_surface_energy": 0.26135837954019786, "weighted_surface_energy_EV_PER_ANG2": 0.016312707729302812 }, { "e_above_hull": 0.004163832499999742, "material_id": "mp-156", "polymorph": 1, "pretty_formula": "La", "shape_factor": 5.139057531343846, "spacegroup": { "number": 225, "symbol": "Fm-3m" }, "surface_anisotropy": 0.04924224948587726, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.27143400\n_cell_length_b 9.87161508\n_cell_length_c 29.62792582\n_cell_angle_alpha 81.80139718\n_cell_angle_beta 84.89618805\n_cell_angle_gamma 74.51419839\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La20\n_cell_volume 1468.51457846\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.400000 0.762500 0.437500 1\n La La2 1 0.200000 0.262500 0.337500 1\n La La3 1 0.000000 0.512500 0.487500 1\n La La4 1 0.800000 0.012500 0.387500 1\n La La5 1 0.600000 0.512500 0.287500 1\n La La6 1 0.000000 0.637500 0.362500 1\n La La7 1 0.800000 0.137500 0.262500 1\n La La8 1 0.600000 0.387500 0.412500 1\n La La9 1 0.400000 0.887500 0.312500 1\n La La10 1 0.200000 0.137500 0.462500 1\n La La11 1 0.400000 0.512500 0.687500 1\n La La12 1 0.200000 0.012500 0.587500 1\n La La13 1 0.000000 0.262500 0.737500 1\n La La14 1 0.800000 0.762500 0.637500 1\n La La15 1 0.600000 0.262500 0.537500 1\n La La16 1 0.000000 0.387500 0.612500 1\n La La17 1 0.800000 0.887500 0.512500 1\n La La18 1 0.600000 0.137500 0.662500 1\n La La19 1 0.400000 0.637500 0.562500 1\n La La20 1 0.200000 0.887500 0.712500 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.27143400\n_cell_length_b 9.87161508\n_cell_length_c 29.62792582\n_cell_angle_alpha 81.80139718\n_cell_angle_beta 84.89618805\n_cell_angle_gamma 74.51419839\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La20\n_cell_volume 1468.51457846\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.398942 0.765107 0.437009 1\n La La2 1 0.199655 0.263719 0.336972 1\n La La3 1 0.999006 0.514571 0.487417 1\n La La4 1 0.800617 0.013298 0.385467 1\n La La5 1 0.603988 0.503051 0.288974 1\n La La6 1 0.001335 0.635985 0.361345 1\n La La7 1 0.796850 0.139215 0.267085 1\n La La8 1 0.601703 0.386806 0.409787 1\n La La9 1 0.395260 0.893191 0.316288 1\n La La10 1 0.201288 0.136819 0.460606 1\n La La11 1 0.404740 0.506809 0.683712 1\n La La12 1 0.198297 0.013194 0.590213 1\n La La13 1 0.003150 0.260785 0.732915 1\n La La14 1 0.798665 0.764015 0.638655 1\n La La15 1 0.598712 0.263181 0.539394 1\n La La16 1 0.999383 0.386702 0.614533 1\n La La17 1 0.800994 0.885429 0.512583 1\n La La18 1 0.600345 0.136281 0.663028 1\n La La19 1 0.401058 0.634893 0.562991 1\n La La20 1 0.196012 0.896949 0.711026 1\n", "surface_energy": 0.8340480630407341, "surface_energy_EV_PER_ANG2": 0.05205718794442569, "tasks": { "OUC": 2611, "slab": 2648 } }, { "area_fraction": 0.09649457589498085, "initial_structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73490691\n_cell_length_b 10.54114500\n_cell_length_c 29.87924959\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La14\n_cell_volume 1176.35189026\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.000000 0.000000 0.593750 1\n La La2 1 0.000000 0.500000 0.593750 1\n La La3 1 0.000000 0.500000 0.718750 1\n La La4 1 0.500000 0.250000 0.656250 1\n La La5 1 0.500000 0.750000 0.656250 1\n La La6 1 0.500000 0.250000 0.531250 1\n La La7 1 0.500000 0.750000 0.531250 1\n La La8 1 0.000000 0.000000 0.343750 1\n La La9 1 0.000000 0.500000 0.343750 1\n La La10 1 0.000000 0.000000 0.468750 1\n La La11 1 0.000000 0.500000 0.468750 1\n La La12 1 0.500000 0.250000 0.406250 1\n La La13 1 0.500000 0.750000 0.406250 1\n La La14 1 0.500000 0.250000 0.281250 1\n", "is_reconstructed": true, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73490691\n_cell_length_b 10.54114500\n_cell_length_c 29.87924959\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La14\n_cell_volume 1176.35189026\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 -0.000000 -0.003063 0.587796 1\n La La2 1 -0.000000 0.503697 0.598673 1\n La La3 1 -0.000000 0.500254 0.705240 1\n La La4 1 0.500000 0.235930 0.655693 1\n La La5 1 0.500000 0.769107 0.659124 1\n La La6 1 0.500000 0.252988 0.532547 1\n La La7 1 0.500000 0.746111 0.531548 1\n La La8 1 0.000000 -0.019107 0.340876 1\n La La9 1 0.000000 0.514070 0.344307 1\n La La10 1 0.000000 0.003889 0.468452 1\n La La11 1 -0.000000 0.497012 0.467453 1\n La La12 1 0.500000 0.246303 0.401327 1\n La La13 1 0.500000 0.753063 0.412204 1\n La La14 1 0.500000 0.249746 0.294760 1\n", "surface_energy": 0.7759600135983149, "surface_energy_EV_PER_ANG2": 0.04843161689984498, "tasks": { "OUC": 1327, "slab": 1743 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.27619200\n_cell_length_b 8.34861377\n_cell_length_c 25.02924884\n_cell_angle_alpha 89.97152422\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La18\n_cell_volume 1102.51047204\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.000000 0.016667 0.316667 1\n La La2 1 0.000000 0.416666 0.250000 1\n La La3 1 0.000000 0.616667 0.383333 1\n La La4 1 0.500000 0.716667 0.283333 1\n La La5 1 0.500000 0.116667 0.216667 1\n La La6 1 0.500000 0.316666 0.350000 1\n La La7 1 0.000000 0.816667 0.516667 1\n La La8 1 0.000000 0.216666 0.450000 1\n La La9 1 0.000000 0.416667 0.583333 1\n La La10 1 0.500000 0.516667 0.483333 1\n La La11 1 0.500000 0.916667 0.416667 1\n La La12 1 0.500000 0.116666 0.550000 1\n La La13 1 0.000000 0.616667 0.716667 1\n La La14 1 0.000000 0.016666 0.650000 1\n La La15 1 0.000000 0.216667 0.783333 1\n La La16 1 0.500000 0.316667 0.683333 1\n La La17 1 0.500000 0.716667 0.616667 1\n La La18 1 0.500000 0.916666 0.750000 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.27619200\n_cell_length_b 8.34861377\n_cell_length_c 25.02924884\n_cell_angle_alpha 89.97152422\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La18\n_cell_volume 1102.51047204\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.000000 0.018146 0.315066 1\n La La2 1 0.000000 0.411781 0.254608 1\n La La3 1 0.000000 0.617766 0.382009 1\n La La4 1 0.500000 0.714524 0.286500 1\n La La5 1 0.500000 0.120640 0.221921 1\n La La6 1 0.500000 0.316787 0.347076 1\n La La7 1 0.000000 0.817730 0.516935 1\n La La8 1 0.000000 0.218922 0.447102 1\n La La9 1 0.000000 0.418064 0.585406 1\n La La10 1 0.500000 0.515604 0.483065 1\n La La11 1 0.500000 0.915270 0.414594 1\n La La12 1 0.500000 0.114410 0.552898 1\n La La13 1 0.000000 0.618810 0.713500 1\n La La14 1 0.000000 0.016545 0.652924 1\n La La15 1 0.000000 0.212694 0.778079 1\n La La16 1 0.500000 0.315188 0.684934 1\n La La17 1 0.500000 0.715568 0.617991 1\n La La18 1 0.500000 0.921551 0.745392 1\n", "surface_energy": 0.8183190042750735, "surface_energy_EV_PER_ANG2": 0.05107545726889636, "tasks": { "OUC": 2609, "slab": 2777 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.27678900\n_cell_length_b 6.46340531\n_cell_length_c 23.60151906\n_cell_angle_alpha 90.00000297\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09213164\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La10\n_cell_volume 734.834675704\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.600000 0.200000 0.400000 1\n La La2 1 0.200000 0.400000 0.300000 1\n La La3 1 0.800000 0.600000 0.200000 1\n La La4 1 0.400000 0.800000 0.100000 1\n La La5 1 0.000000 0.000000 0.000000 1\n La La6 1 0.900000 0.800000 0.350000 1\n La La7 1 0.500000 0.000000 0.250000 1\n La La8 1 0.100000 0.200000 0.150000 1\n La La9 1 0.700000 0.400000 0.050000 1\n La La10 1 0.300000 0.600000 0.450000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.27678900\n_cell_length_b 6.46340531\n_cell_length_c 23.60151906\n_cell_angle_alpha 90.00000297\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09213164\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La10\n_cell_volume 734.834675704\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.606374 0.212747 0.390391 1\n La La2 1 0.204706 0.409413 0.299383 1\n La La3 1 0.798945 0.597890 0.200458 1\n La La4 1 0.396791 0.793582 0.096678 1\n La La5 1 0.003158 0.006316 0.005878 1\n La La6 1 0.903209 0.806418 0.353322 1\n La La7 1 0.501055 0.002110 0.249542 1\n La La8 1 0.095294 0.190587 0.150617 1\n La La9 1 0.693626 0.387253 0.059609 1\n La La10 1 0.296842 0.593684 0.444122 1\n", "surface_energy": 0.8578799234927004, "surface_energy_EV_PER_ANG2": 0.05354465574584991, "tasks": { "OUC": 1323, "slab": 1342 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72802393\n_cell_length_b 17.48022896\n_cell_length_c 36.57142937\n_cell_angle_alpha 100.08518077\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La32\n_cell_volume 2346.4151805\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.000000 0.625000 0.726562 1\n La La2 1 0.000000 0.875000 0.664062 1\n La La3 1 0.000000 0.250000 0.695312 1\n La La4 1 0.000000 0.500000 0.632812 1\n La La5 1 0.000000 0.750000 0.570312 1\n La La6 1 0.000000 0.000000 0.507813 1\n La La7 1 0.000000 0.125000 0.601562 1\n La La8 1 0.000000 0.375000 0.539062 1\n La La9 1 0.500000 0.687500 0.648438 1\n La La10 1 0.500000 0.937500 0.585938 1\n La La11 1 0.500000 0.312500 0.617188 1\n La La12 1 0.500000 0.562500 0.554688 1\n La La13 1 0.500000 0.812500 0.742188 1\n La La14 1 0.500000 0.062500 0.679688 1\n La La15 1 0.500000 0.187500 0.523438 1\n La La16 1 0.500000 0.437500 0.710938 1\n La La17 1 0.000000 0.625000 0.476562 1\n La La18 1 0.000000 0.875000 0.414062 1\n La La19 1 0.000000 0.250000 0.445312 1\n La La20 1 0.000000 0.500000 0.382812 1\n La La21 1 0.000000 0.750000 0.320312 1\n La La22 1 0.000000 0.000000 0.257812 1\n La La23 1 0.000000 0.125000 0.351562 1\n La La24 1 0.000000 0.375000 0.289062 1\n La La25 1 0.500000 0.687500 0.398438 1\n La La26 1 0.500000 0.937500 0.335938 1\n La La27 1 0.500000 0.312500 0.367188 1\n La La28 1 0.500000 0.562500 0.304688 1\n La La29 1 0.500000 0.812500 0.492188 1\n La La30 1 0.500000 0.062500 0.429688 1\n La La31 1 0.500000 0.187500 0.273438 1\n La La32 1 0.500000 0.437500 0.460937 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72802393\n_cell_length_b 17.48022896\n_cell_length_c 36.57142937\n_cell_angle_alpha 100.08518077\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La32\n_cell_volume 2346.4151805\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.000000 0.631188 0.725034 1\n La La2 1 0.000000 0.870935 0.657639 1\n La La3 1 0.000000 0.251263 0.692843 1\n La La4 1 0.000000 0.500122 0.634252 1\n La La5 1 0.000000 0.749239 0.569975 1\n La La6 1 0.000000 0.001223 0.507261 1\n La La7 1 0.000000 0.122786 0.606494 1\n La La8 1 0.000000 0.376793 0.538880 1\n La La9 1 0.500000 0.684627 0.648713 1\n La La10 1 0.500000 0.940893 0.584153 1\n La La11 1 0.500000 0.311629 0.618408 1\n La La12 1 0.500000 0.563315 0.553121 1\n La La13 1 0.500000 0.818792 0.732297 1\n La La14 1 0.500000 0.057709 0.682772 1\n La La15 1 0.500000 0.187748 0.525258 1\n La La16 1 0.500000 0.440065 0.708710 1\n La La17 1 0.000000 0.624752 0.474742 1\n La La18 1 0.000000 0.871607 0.415847 1\n La La19 1 0.000000 0.249185 0.446879 1\n La La20 1 0.000000 0.500871 0.381592 1\n La La21 1 0.000000 0.754791 0.317228 1\n La La22 1 0.000000 0.993708 0.267703 1\n La La23 1 0.000000 0.127873 0.351287 1\n La La24 1 0.000000 0.372435 0.291290 1\n La La25 1 0.500000 0.689714 0.393506 1\n La La26 1 0.500000 0.941565 0.342361 1\n La La27 1 0.500000 0.312378 0.365748 1\n La La28 1 0.500000 0.561237 0.307157 1\n La La29 1 0.500000 0.811277 0.492740 1\n La La30 1 0.500000 0.063261 0.430025 1\n La La31 1 0.500000 0.181312 0.274966 1\n La La32 1 0.500000 0.435707 0.461119 1\n", "surface_energy": 0.7401669728410469, "surface_energy_EV_PER_ANG2": 0.04619759090977133, "tasks": { "OUC": 2658, "slab": 2741 } }, { "area_fraction": 0.29510676569717, "initial_structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73224818\n_cell_length_b 3.73224818\n_cell_length_c 21.11278100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La4\n_cell_volume 294.094209498\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.000000 0.000000 0.000000 1\n La La2 1 0.500000 0.500000 0.875000 1\n La La3 1 0.000000 0.000000 0.750000 1\n La La4 1 0.500000 0.500000 0.625000 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73224818\n_cell_length_b 3.73224818\n_cell_length_c 21.11278100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La4\n_cell_volume 294.094209498\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.000000 0.000000 0.994086 1\n La La2 1 0.500000 0.500000 0.873571 1\n La La3 1 0.000000 0.000000 0.751429 1\n La La4 1 0.500000 0.500000 0.630914 1\n", "surface_energy": 0.7310492654480949, "surface_energy_EV_PER_ANG2": 0.04562850834917314, "tasks": { "OUC": 1317, "slab": 1524 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73037577\n_cell_length_b 9.12266974\n_cell_length_c 25.90134338\n_cell_angle_alpha 90.09542350\n_cell_angle_beta 89.99997965\n_cell_angle_gamma 89.99996451\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La12\n_cell_volume 881.447034637\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.000000 0.000000 0.000000 1\n La La2 1 0.000000 0.333331 0.083334 1\n La La3 1 0.000000 0.666669 0.166666 1\n La La4 1 0.000000 0.000000 0.250000 1\n La La5 1 0.000000 0.333331 0.333333 1\n La La6 1 0.000000 0.666669 0.416667 1\n La La7 1 0.500000 0.000000 0.125000 1\n La La8 1 0.500000 0.333331 0.208333 1\n La La9 1 0.500000 0.666669 0.291666 1\n La La10 1 0.500000 0.000000 0.375000 1\n La La11 1 0.500000 0.333331 0.458334 1\n La La12 1 0.500000 0.666669 0.041667 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73037577\n_cell_length_b 9.12266974\n_cell_length_c 25.90134338\n_cell_angle_alpha 90.09542350\n_cell_angle_beta 89.99997965\n_cell_angle_gamma 89.99996451\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La12\n_cell_volume 881.447034637\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.999999 0.998392 0.008615 1\n La La2 1 0.000000 0.330648 0.088261 1\n La La3 1 1.000000 0.668724 0.161706 1\n La La4 1 0.000000 0.001869 0.248681 1\n La La5 1 0.000000 0.334865 0.333487 1\n La La6 1 0.000000 0.659831 0.417251 1\n La La7 1 0.500000 0.998460 0.124842 1\n La La8 1 0.500000 0.331474 0.209658 1\n La La9 1 0.500000 0.664621 0.296629 1\n La La10 1 0.500000 0.002691 0.370076 1\n La La11 1 0.500000 0.334935 0.449714 1\n La La12 1 0.499999 0.673490 0.041080 1\n", "surface_energy": 0.78306758546383, "surface_energy_EV_PER_ANG2": 0.04887523666329447, "tasks": { "OUC": 1362, "slab": 1379 } }, { "area_fraction": 0.05715723962222261, "initial_structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73543582\n_cell_length_b 8.34746610\n_cell_length_c 29.17318762\n_cell_angle_alpha 86.73578425\n_cell_angle_beta 86.32931466\n_cell_angle_gamma 77.07081002\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La12\n_cell_volume 883.930667712\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.666666 0.395833 0.270833 1\n La La2 1 0.333334 0.020834 0.312500 1\n La La3 1 0.000000 0.520833 0.479167 1\n La La4 1 0.000000 0.645833 0.354167 1\n La La5 1 0.666666 0.270833 0.395833 1\n La La6 1 0.333334 0.895834 0.437500 1\n La La7 1 0.666666 0.145833 0.520833 1\n La La8 1 0.333334 0.770834 0.562500 1\n La La9 1 0.000000 0.270833 0.729167 1\n La La10 1 0.000000 0.395833 0.604167 1\n La La11 1 0.666666 0.020833 0.645833 1\n La La12 1 0.333334 0.645834 0.687500 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73543582\n_cell_length_b 8.34746610\n_cell_length_c 29.17318762\n_cell_angle_alpha 86.73578425\n_cell_angle_beta 86.32931466\n_cell_angle_gamma 77.07081002\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La12\n_cell_volume 883.930667712\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.658402 0.403946 0.278690 1\n La La2 1 0.333277 0.022889 0.310214 1\n La La3 1 0.000620 0.519536 0.478949 1\n La La4 1 0.000397 0.642052 0.357553 1\n La La5 1 0.669727 0.266869 0.393938 1\n La La6 1 0.332429 0.899342 0.436717 1\n La La7 1 0.666022 0.147155 0.521093 1\n La La8 1 0.334229 0.767308 0.563323 1\n La La9 1 0.008368 0.262496 0.721311 1\n La La10 1 0.996920 0.399843 0.606050 1\n La La11 1 0.666384 0.024451 0.642410 1\n La La12 1 0.333224 0.644112 0.689753 1\n", "surface_energy": 0.7688503539808039, "surface_energy_EV_PER_ANG2": 0.047987866829159204, "tasks": { "OUC": 2848, "slab": 2869 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.46449495\n_cell_length_b 11.80240371\n_cell_length_c 31.66917167\n_cell_angle_alpha 89.99999757\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 71.56505262\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La36\n_cell_volume 2646.84711935\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.777778 0.444444 0.055556 1\n La La2 1 0.555556 0.888889 0.111111 1\n La La3 1 0.000000 0.000000 0.000000 1\n La La4 1 0.333333 0.333333 0.166667 1\n La La5 1 0.111111 0.777778 0.222222 1\n La La6 1 0.888889 0.222222 0.277778 1\n La La7 1 0.666667 0.666667 0.333333 1\n La La8 1 0.444444 0.111111 0.388889 1\n La La9 1 0.222222 0.555556 0.444444 1\n La La10 1 0.833333 0.333333 0.166667 1\n La La11 1 0.611111 0.777778 0.222222 1\n La La12 1 0.055556 0.888889 0.111111 1\n La La13 1 0.388889 0.222222 0.277778 1\n La La14 1 0.166667 0.666667 0.333333 1\n La La15 1 0.944444 0.111111 0.388889 1\n La La16 1 0.722222 0.555556 0.444444 1\n La La17 1 0.500000 0.000000 0.500000 1\n La La18 1 0.277778 0.444444 0.055556 1\n La La19 1 0.944444 0.611111 0.138889 1\n La La20 1 0.722222 0.055556 0.194444 1\n La La21 1 0.166667 0.166667 0.083333 1\n La La22 1 0.500000 0.500000 0.250000 1\n La La23 1 0.277778 0.944444 0.305556 1\n La La24 1 0.055556 0.388889 0.361111 1\n La La25 1 0.833333 0.833333 0.416667 1\n La La26 1 0.611111 0.277778 0.472222 1\n La La27 1 0.388889 0.722222 0.027778 1\n La La28 1 0.444444 0.611111 0.138889 1\n La La29 1 0.222222 0.055556 0.194444 1\n La La30 1 0.666667 0.166667 0.083333 1\n La La31 1 0.000000 0.500000 0.250000 1\n La La32 1 0.777778 0.944444 0.305556 1\n La La33 1 0.555556 0.388889 0.361111 1\n La La34 1 0.333333 0.833333 0.416667 1\n La La35 1 0.111111 0.277778 0.472222 1\n La La36 1 0.888889 0.722222 0.027778 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.46449495\n_cell_length_b 11.80240371\n_cell_length_c 31.66917167\n_cell_angle_alpha 89.99999757\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 71.56505262\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La36\n_cell_volume 2646.84711935\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.775605 0.448547 0.056681 1\n La La2 1 0.553118 0.894048 0.101491 1\n La La3 1 0.002008 0.995447 0.012465 1\n La La4 1 0.333864 0.332644 0.163941 1\n La La5 1 0.112597 0.775706 0.222985 1\n La La6 1 0.888792 0.222611 0.279423 1\n La La7 1 0.668676 0.661161 0.332396 1\n La La8 1 0.444899 0.110625 0.386617 1\n La La9 1 0.222872 0.555952 0.445448 1\n La La10 1 0.831331 0.338819 0.167601 1\n La La11 1 0.611202 0.777396 0.220575 1\n La La12 1 0.055104 0.889373 0.113389 1\n La La13 1 0.387398 0.224304 0.277016 1\n La La14 1 0.166145 0.667340 0.336060 1\n La La15 1 0.946868 0.105976 0.398516 1\n La La16 1 0.724408 0.551425 0.443311 1\n La La17 1 0.497980 0.004588 0.487540 1\n La La18 1 0.277141 0.444025 0.054544 1\n La La19 1 0.948107 0.610144 0.136523 1\n La La20 1 0.723868 0.057208 0.195178 1\n La La21 1 0.150208 0.170666 0.089230 1\n La La22 1 0.497343 0.499688 0.250074 1\n La La23 1 0.282158 0.942886 0.304984 1\n La La24 1 0.058424 0.390358 0.363478 1\n La La25 1 0.820653 0.829146 0.410589 1\n La La26 1 0.583675 0.281605 0.468952 1\n La La27 1 0.364804 0.718104 0.031125 1\n La La28 1 0.441570 0.609657 0.136525 1\n La La29 1 0.217840 0.057106 0.195018 1\n La La30 1 0.679365 0.170832 0.089411 1\n La La31 1 0.002656 0.500311 0.249924 1\n La La32 1 0.776143 0.942785 0.304824 1\n La La33 1 0.551884 0.389871 0.363479 1\n La La34 1 0.349795 0.829311 0.410770 1\n La La35 1 0.135219 0.281918 0.468872 1\n La La36 1 0.916280 0.718419 0.031045 1\n", "surface_energy": 0.8342300232074905, "surface_energy_EV_PER_ANG2": 0.05206854500527024, "tasks": { "OUC": 1356, "slab": 1544 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.46389028\n_cell_length_b 8.34558344\n_cell_length_c 25.57279396\n_cell_angle_alpha 93.77804618\n_cell_angle_beta 94.88022760\n_cell_angle_gamma 104.98891004\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La18\n_cell_volume 1322.20667961\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.208333 0.805556 0.402778 1\n La La2 1 0.875000 0.916667 0.291667 1\n La La3 1 0.041667 0.361111 0.347222 1\n La La4 1 0.458333 0.138889 0.319444 1\n La La5 1 0.625000 0.583333 0.375000 1\n La La6 1 0.291667 0.694445 0.263889 1\n La La7 1 0.708333 0.138889 0.569444 1\n La La8 1 0.375000 0.250000 0.458333 1\n La La9 1 0.541667 0.694445 0.513889 1\n La La10 1 0.958333 0.472222 0.486111 1\n La La11 1 0.125000 0.916667 0.541667 1\n La La12 1 0.791667 0.027778 0.430556 1\n La La13 1 0.208333 0.472222 0.736111 1\n La La14 1 0.875000 0.583333 0.625000 1\n La La15 1 0.041667 0.027778 0.680556 1\n La La16 1 0.458333 0.805556 0.652778 1\n La La17 1 0.625000 0.250000 0.708333 1\n La La18 1 0.291667 0.361111 0.597222 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.46389028\n_cell_length_b 8.34558344\n_cell_length_c 25.57279396\n_cell_angle_alpha 93.77804618\n_cell_angle_beta 94.88022760\n_cell_angle_gamma 104.98891004\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La18\n_cell_volume 1322.20667961\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.208767 0.807066 0.401391 1\n La La2 1 0.885532 0.922243 0.295669 1\n La La3 1 0.046548 0.362487 0.353699 1\n La La4 1 0.449009 0.131827 0.316703 1\n La La5 1 0.628901 0.587343 0.374127 1\n La La6 1 0.286674 0.686369 0.273429 1\n La La7 1 0.713725 0.140018 0.572754 1\n La La8 1 0.377444 0.246832 0.456280 1\n La La9 1 0.540657 0.694473 0.513237 1\n La La10 1 0.959343 0.472194 0.486763 1\n La La11 1 0.122556 0.919835 0.543720 1\n La La12 1 0.786275 0.026649 0.427246 1\n La La13 1 0.213326 0.480299 0.726571 1\n La La14 1 0.871099 0.579323 0.625873 1\n La La15 1 0.050991 0.034840 0.683297 1\n La La16 1 0.453452 0.804180 0.646301 1\n La La17 1 0.614468 0.244424 0.704331 1\n La La18 1 0.291233 0.359601 0.598609 1\n", "surface_energy": 0.8227785743497628, "surface_energy_EV_PER_ANG2": 0.051353801752645964, "tasks": { "OUC": 2846, "slab": 2859 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73635789\n_cell_length_b 6.46990650\n_cell_length_c 28.66216930\n_cell_angle_alpha 92.09095031\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.78307450\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La9\n_cell_volume 662.880973627\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.277778 0.555556 0.722222 1\n La La2 1 0.611111 0.222222 0.388889 1\n La La3 1 0.444444 0.888889 0.555556 1\n La La4 1 0.055556 0.111111 0.277778 1\n La La5 1 0.888889 0.777778 0.444444 1\n La La6 1 0.722222 0.444445 0.611111 1\n La La7 1 0.333333 0.666667 0.333333 1\n La La8 1 0.166667 0.333333 0.500000 1\n La La9 1 0.000000 0.000000 0.666667 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73635789\n_cell_length_b 6.46990650\n_cell_length_c 28.66216930\n_cell_angle_alpha 92.09095031\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.78307450\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La9\n_cell_volume 662.880973627\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.278902 0.557804 0.717738 1\n La La2 1 0.610864 0.221727 0.386771 1\n La La3 1 0.444389 0.888778 0.556639 1\n La La4 1 0.054432 0.108863 0.282262 1\n La La5 1 0.888944 0.777889 0.443361 1\n La La6 1 0.722469 0.444940 0.613229 1\n La La7 1 0.335170 0.670342 0.335215 1\n La La8 1 0.166667 0.333333 0.500000 1\n La La9 1 0.998163 0.996325 0.664785 1\n", "surface_energy": 0.8233455328258504, "surface_energy_EV_PER_ANG2": 0.05138918851901382, "tasks": { "OUC": 2841, "slab": 2844 } }, { "area_fraction": 0.5512414187856266, "initial_structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73559846\n_cell_length_b 3.73559846\n_cell_length_c 36.60124040\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La6\n_cell_volume 442.330422175\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.333334 0.666668 0.083333 1\n La La2 1 0.000000 0.000000 0.000000 1\n La La3 1 0.666666 0.333332 0.166667 1\n La La4 1 0.333334 0.666668 0.333333 1\n La La5 1 0.000000 0.000000 0.250000 1\n La La6 1 0.666666 0.333332 0.416667 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73559846\n_cell_length_b 3.73559846\n_cell_length_c 36.60124040\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La6\n_cell_volume 442.330422175\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.333334 0.666668 0.082681 1\n La La2 1 0.000000 0.000000 0.003685 1\n La La3 1 0.666666 0.333332 0.167216 1\n La La4 1 0.333334 0.666668 0.333985 1\n La La5 1 0.000000 0.000000 0.249451 1\n La La6 1 0.666666 0.333332 0.412982 1\n", "surface_energy": 0.6807031534888708, "surface_energy_EV_PER_ANG2": 0.04248615105746341, "tasks": { "OUC": 1332, "slab": 2030 } } ], "weighted_surface_energy": 0.7097906527324789, "weighted_surface_energy_EV_PER_ANG2": 0.044301650046139666 }, { "e_above_hull": 0.028360420000000275, "material_id": "mp-9", "polymorph": 1, "pretty_formula": "Y", "shape_factor": 5.122735317342993, "spacegroup": { "number": 225, "symbol": "Fm-3m" }, "surface_anisotropy": 0.0420280869354579, "surfaces": [ { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.06341300\n_cell_length_b 9.47506922\n_cell_length_c 28.40019669\n_cell_angle_alpha 81.75766453\n_cell_angle_beta 84.88563833\n_cell_angle_gamma 74.50248568\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y20\n_cell_volume 1297.5842029\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.400000 0.762500 0.437500 1\n Y Y2 1 0.200000 0.262500 0.337500 1\n Y Y3 1 0.000000 0.512500 0.487500 1\n Y Y4 1 0.800000 0.012500 0.387500 1\n Y Y5 1 0.600000 0.512500 0.287500 1\n Y Y6 1 0.000000 0.637500 0.362500 1\n Y Y7 1 0.800000 0.137500 0.262500 1\n Y Y8 1 0.600000 0.387500 0.412500 1\n Y Y9 1 0.400000 0.887500 0.312500 1\n Y Y10 1 0.200000 0.137500 0.462500 1\n Y Y11 1 0.400000 0.512500 0.687500 1\n Y Y12 1 0.200000 0.012500 0.587500 1\n Y Y13 1 0.000000 0.262500 0.737500 1\n Y Y14 1 0.800000 0.762500 0.637500 1\n Y Y15 1 0.600000 0.262500 0.537500 1\n Y Y16 1 0.000000 0.387500 0.612500 1\n Y Y17 1 0.800000 0.887500 0.512500 1\n Y Y18 1 0.600000 0.137500 0.662500 1\n Y Y19 1 0.400000 0.637500 0.562500 1\n Y Y20 1 0.200000 0.887500 0.712500 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.06341300\n_cell_length_b 9.47506922\n_cell_length_c 28.40019669\n_cell_angle_alpha 81.75766453\n_cell_angle_beta 84.88563833\n_cell_angle_gamma 74.50248568\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y20\n_cell_volume 1297.5842029\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.400697 0.760688 0.437918 1\n Y Y2 1 0.202497 0.256865 0.338140 1\n Y Y3 1 0.000376 0.512342 0.486906 1\n Y Y4 1 0.799049 0.014212 0.387690 1\n Y Y5 1 0.601757 0.508657 0.287829 1\n Y Y6 1 0.998913 0.639741 0.362434 1\n Y Y7 1 0.799156 0.132884 0.268804 1\n Y Y8 1 0.600031 0.390658 0.409281 1\n Y Y9 1 0.397015 0.887828 0.318141 1\n Y Y10 1 0.199565 0.137337 0.463534 1\n Y Y11 1 0.402985 0.512172 0.681859 1\n Y Y12 1 0.199969 0.009342 0.590719 1\n Y Y13 1 0.000844 0.267116 0.731196 1\n Y Y14 1 0.801087 0.760259 0.637566 1\n Y Y15 1 0.600435 0.262663 0.536466 1\n Y Y16 1 0.000951 0.385788 0.612310 1\n Y Y17 1 0.799624 0.887658 0.513094 1\n Y Y18 1 0.597503 0.143135 0.661860 1\n Y Y19 1 0.399303 0.639312 0.562082 1\n Y Y20 1 0.198243 0.891343 0.712171 1\n", "surface_energy": 1.0828404387029573, "surface_energy_EV_PER_ANG2": 0.06758558736516264, "tasks": { "OUC": 2634, "slab": 2687 } }, { "area_fraction": 0.05020605888742732, "initial_structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58038286\n_cell_length_b 10.12704200\n_cell_length_c 28.64306147\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y14\n_cell_volume 1038.55981794\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.000000 0.000000 0.593750 1\n Y Y2 1 0.000000 0.500000 0.593750 1\n Y Y3 1 0.000000 0.500000 0.718750 1\n Y Y4 1 0.500000 0.250000 0.656250 1\n Y Y5 1 0.500000 0.750000 0.656250 1\n Y Y6 1 0.500000 0.250000 0.531250 1\n Y Y7 1 0.500000 0.750000 0.531250 1\n Y Y8 1 0.000000 0.000000 0.343750 1\n Y Y9 1 0.000000 0.500000 0.343750 1\n Y Y10 1 0.000000 0.000000 0.468750 1\n Y Y11 1 0.000000 0.500000 0.468750 1\n Y Y12 1 0.500000 0.250000 0.406250 1\n Y Y13 1 0.500000 0.750000 0.406250 1\n Y Y14 1 0.500000 0.250000 0.281250 1\n", "is_reconstructed": true, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58038286\n_cell_length_b 10.12704200\n_cell_length_c 28.64306147\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y14\n_cell_volume 1038.55981794\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 -0.000000 0.001012 0.589197 1\n Y Y2 1 -0.000000 0.499984 0.596392 1\n Y Y3 1 0.000000 0.498888 0.709887 1\n Y Y4 1 0.500000 0.241338 0.657046 1\n Y Y5 1 0.500000 0.756992 0.656947 1\n Y Y6 1 0.500000 0.249967 0.530581 1\n Y Y7 1 0.500000 0.750651 0.531831 1\n Y Y8 1 0.000000 -0.006992 0.343053 1\n Y Y9 1 0.000000 0.508662 0.342954 1\n Y Y10 1 -0.000000 -0.000651 0.468169 1\n Y Y11 1 -0.000000 0.500033 0.469419 1\n Y Y12 1 0.500000 0.250016 0.403608 1\n Y Y13 1 0.500000 0.748988 0.410803 1\n Y Y14 1 0.500000 0.251112 0.290113 1\n", "surface_energy": 1.0425035497088477, "surface_energy_EV_PER_ANG2": 0.0650679566619579, "tasks": { "OUC": 1386, "slab": 1754 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.06264300\n_cell_length_b 8.00474175\n_cell_length_c 28.86150532\n_cell_angle_alpha 93.17982437\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y18\n_cell_volume 1167.81603546\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.000000 0.986112 0.347222 1\n Y Y2 1 0.000000 0.374999 0.291667 1\n Y Y3 1 0.000000 0.597222 0.402778 1\n Y Y4 1 0.500000 0.680556 0.319444 1\n Y Y5 1 0.500000 0.069445 0.263889 1\n Y Y6 1 0.500000 0.291666 0.375000 1\n Y Y7 1 0.000000 0.819445 0.513889 1\n Y Y8 1 0.000000 0.208333 0.458333 1\n Y Y9 1 0.000000 0.430556 0.569444 1\n Y Y10 1 0.500000 0.513889 0.486111 1\n Y Y11 1 0.500000 0.902778 0.430556 1\n Y Y12 1 0.500000 0.124999 0.541667 1\n Y Y13 1 0.000000 0.652778 0.680556 1\n Y Y14 1 0.000000 0.041666 0.625000 1\n Y Y15 1 0.000000 0.263889 0.736111 1\n Y Y16 1 0.500000 0.347222 0.652778 1\n Y Y17 1 0.500000 0.736112 0.597222 1\n Y Y18 1 0.500000 0.958333 0.708333 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.06264300\n_cell_length_b 8.00474175\n_cell_length_c 28.86150532\n_cell_angle_alpha 93.17982437\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y18\n_cell_volume 1167.81603546\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.000000 0.988721 0.345960 1\n Y Y2 1 0.000000 0.373057 0.293925 1\n Y Y3 1 0.000000 0.595735 0.402177 1\n Y Y4 1 0.500000 0.676091 0.322423 1\n Y Y5 1 0.500000 0.074835 0.268370 1\n Y Y6 1 0.500000 0.292833 0.371817 1\n Y Y7 1 0.000000 0.819954 0.514417 1\n Y Y8 1 0.000000 0.209194 0.458694 1\n Y Y9 1 0.000000 0.428429 0.570662 1\n Y Y10 1 0.500000 0.513380 0.485583 1\n Y Y11 1 0.500000 0.904905 0.429338 1\n Y Y12 1 0.500000 0.124138 0.541306 1\n Y Y13 1 0.000000 0.657243 0.677577 1\n Y Y14 1 0.000000 0.040499 0.628183 1\n Y Y15 1 0.000000 0.258499 0.731630 1\n Y Y16 1 0.500000 0.344613 0.654040 1\n Y Y17 1 0.500000 0.737599 0.597823 1\n Y Y18 1 0.500000 0.960275 0.706075 1\n", "surface_energy": 1.0724922851967718, "surface_energy_EV_PER_ANG2": 0.06693970639520352, "tasks": { "OUC": 2631, "slab": 2644 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.06295700\n_cell_length_b 6.20102821\n_cell_length_c 22.64309963\n_cell_angle_alpha 89.99999587\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09402101\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y10\n_cell_volume 648.957095839\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.600000 0.200000 0.400000 1\n Y Y2 1 0.200000 0.400000 0.300000 1\n Y Y3 1 0.800000 0.600000 0.200000 1\n Y Y4 1 0.400000 0.800000 0.100000 1\n Y Y5 1 0.000000 0.000000 0.000000 1\n Y Y6 1 0.900000 0.800000 0.350000 1\n Y Y7 1 0.500000 0.000000 0.250000 1\n Y Y8 1 0.100000 0.200000 0.150000 1\n Y Y9 1 0.700000 0.400000 0.050000 1\n Y Y10 1 0.300000 0.600000 0.450000 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.06295700\n_cell_length_b 6.20102821\n_cell_length_c 22.64309963\n_cell_angle_alpha 89.99999587\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09402101\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y10\n_cell_volume 648.957095839\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.602141 0.204281 0.394075 1\n Y Y2 1 0.201656 0.403312 0.301180 1\n Y Y3 1 0.801026 0.602051 0.200236 1\n Y Y4 1 0.402918 0.805836 0.099877 1\n Y Y5 1 0.002967 0.005934 0.005240 1\n Y Y6 1 0.897082 0.794164 0.350123 1\n Y Y7 1 0.498974 0.997949 0.249764 1\n Y Y8 1 0.098344 0.196688 0.148820 1\n Y Y9 1 0.697859 0.395719 0.055925 1\n Y Y10 1 0.297033 0.594066 0.444760 1\n", "surface_energy": 1.0904864424821705, "surface_energy_EV_PER_ANG2": 0.06806281340691757, "tasks": { "OUC": 1395, "slab": 1416 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.19945590\n_cell_length_b 8.00388056\n_cell_length_c 24.53134099\n_cell_angle_alpha 93.76256808\n_cell_angle_beta 94.86004599\n_cell_angle_gamma 104.97839438\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y18\n_cell_volume 1166.79932304\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.208333 0.805556 0.402778 1\n Y Y2 1 0.875000 0.916667 0.291667 1\n Y Y3 1 0.041667 0.361111 0.347222 1\n Y Y4 1 0.458333 0.138889 0.319444 1\n Y Y5 1 0.625000 0.583333 0.375000 1\n Y Y6 1 0.291667 0.694445 0.263889 1\n Y Y7 1 0.708333 0.138889 0.569444 1\n Y Y8 1 0.375000 0.250000 0.458333 1\n Y Y9 1 0.541667 0.694445 0.513889 1\n Y Y10 1 0.958333 0.472222 0.486111 1\n Y Y11 1 0.125000 0.916667 0.541667 1\n Y Y12 1 0.791667 0.027778 0.430556 1\n Y Y13 1 0.208333 0.472222 0.736111 1\n Y Y14 1 0.875000 0.583333 0.625000 1\n Y Y15 1 0.041667 0.027778 0.680556 1\n Y Y16 1 0.458333 0.805556 0.652778 1\n Y Y17 1 0.625000 0.250000 0.708333 1\n Y Y18 1 0.291667 0.361111 0.597222 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.19945590\n_cell_length_b 8.00388056\n_cell_length_c 24.53134099\n_cell_angle_alpha 93.76256808\n_cell_angle_beta 94.86004599\n_cell_angle_gamma 104.97839438\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y18\n_cell_volume 1166.79932304\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.209562 0.804636 0.400323 1\n Y Y2 1 0.880693 0.922522 0.295840 1\n Y Y3 1 0.041389 0.361307 0.351441 1\n Y Y4 1 0.453334 0.136709 0.316325 1\n Y Y5 1 0.624653 0.585379 0.375587 1\n Y Y6 1 0.291080 0.682950 0.271192 1\n Y Y7 1 0.709058 0.136873 0.571628 1\n Y Y8 1 0.373892 0.249952 0.456796 1\n Y Y9 1 0.542994 0.694661 0.513428 1\n Y Y10 1 0.957006 0.472006 0.486572 1\n Y Y11 1 0.126108 0.916715 0.543204 1\n Y Y12 1 0.790942 0.029794 0.428372 1\n Y Y13 1 0.208920 0.483717 0.728808 1\n Y Y14 1 0.875347 0.581287 0.624413 1\n Y Y15 1 0.046666 0.029958 0.683675 1\n Y Y16 1 0.458611 0.805360 0.648559 1\n Y Y17 1 0.619307 0.244145 0.704160 1\n Y Y18 1 0.290438 0.362031 0.599677 1\n", "surface_energy": 1.076668704241904, "surface_energy_EV_PER_ANG2": 0.06720037798093265, "tasks": { "OUC": 2884, "slab": 2886 } }, { "area_fraction": 0.34716872921668046, "initial_structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57807769\n_cell_length_b 3.57807769\n_cell_length_c 20.24066300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y4\n_cell_volume 259.13392122\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.000000 0.000000 0.000000 1\n Y Y2 1 0.500000 0.500000 0.875000 1\n Y Y3 1 0.000000 0.000000 0.750000 1\n Y Y4 1 0.500000 0.500000 0.625000 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57807769\n_cell_length_b 3.57807769\n_cell_length_c 20.24066300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y4\n_cell_volume 259.13392122\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.000000 0.000000 0.992090 1\n Y Y2 1 0.500000 0.500000 0.875992 1\n Y Y3 1 0.000000 0.000000 0.749008 1\n Y Y4 1 0.500000 0.500000 0.632910 1\n", "surface_energy": 0.9436953879513643, "surface_energy_EV_PER_ANG2": 0.058900835994714865, "tasks": { "OUC": 1385, "slab": 1407 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58007880\n_cell_length_b 8.77054584\n_cell_length_c 24.80536292\n_cell_angle_alpha 89.99564735\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y12\n_cell_volume 778.869672403\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.000000 0.000000 0.000000 1\n Y Y2 1 0.000000 0.333335 0.083333 1\n Y Y3 1 0.000000 0.666665 0.166666 1\n Y Y4 1 0.000000 0.000000 0.250000 1\n Y Y5 1 0.000000 0.333334 0.333333 1\n Y Y6 1 0.000000 0.666665 0.416667 1\n Y Y7 1 0.500000 0.000000 0.125000 1\n Y Y8 1 0.500000 0.333335 0.208333 1\n Y Y9 1 0.500000 0.666665 0.291667 1\n Y Y10 1 0.500000 0.000000 0.375000 1\n Y Y11 1 0.500000 0.333335 0.458333 1\n Y Y12 1 0.500000 0.666665 0.041667 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 1 ], "structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58007880\n_cell_length_b 8.77054584\n_cell_length_c 24.80536292\n_cell_angle_alpha 89.99564735\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y12\n_cell_volume 778.869672403\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.000000 0.002877 0.009150 1\n Y Y2 1 1.000000 0.332809 0.088016 1\n Y Y3 1 1.000000 0.662607 0.164405 1\n Y Y4 1 0.000000 0.998076 0.248930 1\n Y Y5 1 1.000000 0.332710 0.334332 1\n Y Y6 1 1.000000 0.663843 0.418297 1\n Y Y7 1 0.500000 0.000634 0.124008 1\n Y Y8 1 0.500000 0.335271 0.209414 1\n Y Y9 1 0.500000 0.670728 0.293927 1\n Y Y10 1 0.500000 0.000518 0.370329 1\n Y Y11 1 0.500000 0.330481 0.449173 1\n Y Y12 1 0.500000 0.669445 0.040018 1\n", "surface_energy": 1.053482084808131, "surface_energy_EV_PER_ANG2": 0.06575318295807119, "tasks": { "OUC": 1402, "slab": 1422 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58558363\n_cell_length_b 14.77687232\n_cell_length_c 22.92941164\n_cell_angle_alpha 74.67371142\n_cell_angle_beta 89.99992585\n_cell_angle_gamma 89.99990681\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y18\n_cell_volume 1171.67944881\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.000000 0.402778 0.402778 1\n Y Y2 1 0.000000 0.569445 0.569444 1\n Y Y3 1 0.000000 0.736111 0.736111 1\n Y Y4 1 0.000001 0.013888 0.347223 1\n Y Y5 1 0.000001 0.180555 0.513889 1\n Y Y6 1 0.000001 0.347221 0.680556 1\n Y Y7 1 0.000000 0.625001 0.291666 1\n Y Y8 1 0.000000 0.791667 0.458333 1\n Y Y9 1 0.000000 0.958334 0.625000 1\n Y Y10 1 0.500000 0.208333 0.375000 1\n Y Y11 1 0.500000 0.374999 0.541667 1\n Y Y12 1 0.500000 0.541666 0.708334 1\n Y Y13 1 0.500000 0.819444 0.319445 1\n Y Y14 1 0.500000 0.986111 0.486111 1\n Y Y15 1 0.500000 0.152778 0.652778 1\n Y Y16 1 0.500000 0.430557 0.263889 1\n Y Y17 1 0.500000 0.597223 0.430555 1\n Y Y18 1 0.500000 0.763890 0.597222 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58558363\n_cell_length_b 14.77687232\n_cell_length_c 22.92941164\n_cell_angle_alpha 74.67371142\n_cell_angle_beta 89.99992585\n_cell_angle_gamma 89.99990681\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y18\n_cell_volume 1171.67944881\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.000000 0.402517 0.401785 1\n Y Y2 1 0.000000 0.569531 0.571293 1\n Y Y3 1 0.999999 0.738747 0.728040 1\n Y Y4 1 0.000000 0.012994 0.347851 1\n Y Y5 1 0.000000 0.179249 0.517692 1\n Y Y6 1 1.000000 0.349407 0.675796 1\n Y Y7 1 0.000001 0.620120 0.292794 1\n Y Y8 1 1.000000 0.791044 0.456050 1\n Y Y9 1 0.000000 0.957703 0.619035 1\n Y Y10 1 0.500000 0.208958 0.380980 1\n Y Y11 1 0.500001 0.375585 0.543940 1\n Y Y12 1 0.500000 0.546539 0.707138 1\n Y Y13 1 0.500000 0.817176 0.324248 1\n Y Y14 1 0.500000 0.987389 0.482398 1\n Y Y15 1 0.500000 0.153642 0.652171 1\n Y Y16 1 0.500001 0.427980 0.271962 1\n Y Y17 1 0.500000 0.597169 0.428607 1\n Y Y18 1 0.500000 0.764252 0.598221 1\n", "surface_energy": 1.022623293131695, "surface_energy_EV_PER_ANG2": 0.06382712858635849, "tasks": { "OUC": 2887, "slab": 2888 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58009365\n_cell_length_b 10.74026847\n_cell_length_c 30.37989935\n_cell_angle_alpha 89.99676152\n_cell_angle_beta 90.00175904\n_cell_angle_gamma 89.99903057\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y18\n_cell_volume 1168.14258112\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.000000 0.444444 0.944445 1\n Y Y2 1 0.999999 0.888889 0.888889 1\n Y Y3 1 0.000000 0.000000 0.000000 1\n Y Y4 1 0.000001 0.333333 0.833334 1\n Y Y5 1 0.000000 0.777778 0.777778 1\n Y Y6 1 0.000000 0.222222 0.722222 1\n Y Y7 1 0.999999 0.666667 0.666667 1\n Y Y8 1 0.000001 0.111111 0.611111 1\n Y Y9 1 0.000000 0.555556 0.555555 1\n Y Y10 1 0.500001 0.611111 0.861111 1\n Y Y11 1 0.500000 0.055556 0.805556 1\n Y Y12 1 0.499999 0.166667 0.916667 1\n Y Y13 1 0.500000 0.500000 0.750000 1\n Y Y14 1 0.500000 0.944444 0.694445 1\n Y Y15 1 0.499999 0.388889 0.638889 1\n Y Y16 1 0.500001 0.833333 0.583333 1\n Y Y17 1 0.500000 0.277778 0.527778 1\n Y Y18 1 0.500000 0.722222 0.972222 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, 1 ], "structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58009365\n_cell_length_b 10.74026847\n_cell_length_c 30.37989935\n_cell_angle_alpha 89.99676152\n_cell_angle_beta 90.00175904\n_cell_angle_gamma 89.99903057\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y18\n_cell_volume 1168.14258112\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.000032 0.435383 0.946994 1\n Y Y2 1 0.000011 0.886677 0.889974 1\n Y Y3 1 0.000027 0.016428 0.991262 1\n Y Y4 1 0.000003 0.335980 0.832457 1\n Y Y5 1 0.000002 0.774500 0.779284 1\n Y Y6 1 0.999996 0.222565 0.723218 1\n Y Y7 1 0.999992 0.673119 0.662780 1\n Y Y8 1 0.999986 0.111531 0.617021 1\n Y Y9 1 0.999965 0.545735 0.555918 1\n Y Y10 1 0.500009 0.603897 0.864902 1\n Y Y11 1 0.500006 0.055323 0.804594 1\n Y Y12 1 0.500013 0.166119 0.910654 1\n Y Y13 1 0.499998 0.503848 0.748674 1\n Y Y14 1 0.499997 0.941724 0.695293 1\n Y Y15 1 0.499987 0.390687 0.638011 1\n Y Y16 1 0.499972 0.841723 0.580693 1\n Y Y17 1 0.499974 0.262432 0.536274 1\n Y Y18 1 0.500030 0.732329 0.971998 1\n", "surface_energy": 1.0124661991495423, "surface_energy_EV_PER_ANG2": 0.06319317261448029, "tasks": { "OUC": 1400, "slab": 1425 } }, { "area_fraction": 0.11410921614826025, "initial_structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57982849\n_cell_length_b 8.00474175\n_cell_length_c 27.95935964\n_cell_angle_alpha 86.71745337\n_cell_angle_beta 86.32950274\n_cell_angle_gamma 77.07903673\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y12\n_cell_volume 778.543876268\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.666666 0.395833 0.270833 1\n Y Y2 1 0.333334 0.020834 0.312500 1\n Y Y3 1 0.000000 0.520833 0.479167 1\n Y Y4 1 0.000000 0.645833 0.354167 1\n Y Y5 1 0.666666 0.270833 0.395833 1\n Y Y6 1 0.333334 0.895834 0.437500 1\n Y Y7 1 0.666666 0.145833 0.520833 1\n Y Y8 1 0.333334 0.770834 0.562500 1\n Y Y9 1 0.000000 0.270833 0.729167 1\n Y Y10 1 0.000000 0.395833 0.604167 1\n Y Y11 1 0.666666 0.020833 0.645833 1\n Y Y12 1 0.333334 0.645834 0.687500 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57982849\n_cell_length_b 8.00474175\n_cell_length_c 27.95935964\n_cell_angle_alpha 86.71745337\n_cell_angle_beta 86.32950274\n_cell_angle_gamma 77.07903673\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y12\n_cell_volume 778.543876268\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.658498 0.404615 0.278387 1\n Y Y2 1 0.334573 0.022057 0.308800 1\n Y Y3 1 0.999375 0.521247 0.480003 1\n Y Y4 1 0.998551 0.645167 0.357731 1\n Y Y5 1 0.670181 0.266101 0.393535 1\n Y Y6 1 0.335044 0.892605 0.437310 1\n Y Y7 1 0.667291 0.145419 0.519997 1\n Y Y8 1 0.331624 0.774063 0.562690 1\n Y Y9 1 0.008168 0.262051 0.721613 1\n Y Y10 1 0.996485 0.400565 0.606465 1\n Y Y11 1 0.668115 0.021499 0.642269 1\n Y Y12 1 0.332095 0.644611 0.691200 1\n", "surface_energy": 1.025666700268129, "surface_energy_EV_PER_ANG2": 0.06401708312772526, "tasks": { "OUC": 2325, "slab": 2593 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57982849\n_cell_length_b 16.79088728\n_cell_length_c 35.07501959\n_cell_angle_alpha 100.02498786\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y32\n_cell_volume 2076.11691795\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.000000 0.625000 0.726562 1\n Y Y2 1 0.000000 0.875000 0.664062 1\n Y Y3 1 0.000000 0.250000 0.695312 1\n Y Y4 1 0.000000 0.500000 0.632812 1\n Y Y5 1 0.000000 0.750000 0.570312 1\n Y Y6 1 0.000000 0.000000 0.507812 1\n Y Y7 1 0.000000 0.125000 0.601562 1\n Y Y8 1 0.000000 0.375000 0.539062 1\n Y Y9 1 0.500000 0.687500 0.648438 1\n Y Y10 1 0.500000 0.937500 0.585938 1\n Y Y11 1 0.500000 0.312500 0.617188 1\n Y Y12 1 0.500000 0.562500 0.554687 1\n Y Y13 1 0.500000 0.812500 0.742188 1\n Y Y14 1 0.500000 0.062500 0.679688 1\n Y Y15 1 0.500000 0.187500 0.523438 1\n Y Y16 1 0.500000 0.437500 0.710938 1\n Y Y17 1 0.000000 0.625000 0.476562 1\n Y Y18 1 0.000000 0.875000 0.414062 1\n Y Y19 1 0.000000 0.250000 0.445312 1\n Y Y20 1 0.000000 0.500000 0.382812 1\n Y Y21 1 0.000000 0.750000 0.320312 1\n Y Y22 1 0.000000 0.000000 0.257812 1\n Y Y23 1 0.000000 0.125000 0.351562 1\n Y Y24 1 0.000000 0.375000 0.289062 1\n Y Y25 1 0.500000 0.687500 0.398438 1\n Y Y26 1 0.500000 0.937500 0.335938 1\n Y Y27 1 0.500000 0.312500 0.367187 1\n Y Y28 1 0.500000 0.562500 0.304687 1\n Y Y29 1 0.500000 0.812500 0.492188 1\n Y Y30 1 0.500000 0.062500 0.429688 1\n Y Y31 1 0.500000 0.187500 0.273438 1\n Y Y32 1 0.500000 0.437500 0.460937 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 2 ], "structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57982849\n_cell_length_b 16.79088728\n_cell_length_c 35.07501959\n_cell_angle_alpha 100.02498786\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y32\n_cell_volume 2076.11691795\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.000000 0.633851 0.724813 1\n Y Y2 1 0.000000 0.871117 0.657677 1\n Y Y3 1 0.000000 0.247934 0.694810 1\n Y Y4 1 0.000000 0.500124 0.633419 1\n Y Y5 1 0.000000 0.748473 0.568061 1\n Y Y6 1 0.000000 0.001584 0.508795 1\n Y Y7 1 0.000000 0.121946 0.605578 1\n Y Y8 1 0.000000 0.375628 0.539580 1\n Y Y9 1 0.500000 0.687731 0.648072 1\n Y Y10 1 0.500000 0.937110 0.584759 1\n Y Y11 1 0.500000 0.310740 0.619496 1\n Y Y12 1 0.500000 0.562060 0.553629 1\n Y Y13 1 0.500000 0.820522 0.733377 1\n Y Y14 1 0.500000 0.055309 0.682891 1\n Y Y15 1 0.500000 0.188185 0.525736 1\n Y Y16 1 0.500000 0.439663 0.708527 1\n Y Y17 1 0.000000 0.624315 0.474264 1\n Y Y18 1 0.000000 0.875390 0.415241 1\n Y Y19 1 0.000000 0.250440 0.446370 1\n Y Y20 1 0.000000 0.501760 0.380504 1\n Y Y21 1 0.000000 0.757191 0.317109 1\n Y Y22 1 0.000000 0.991978 0.266623 1\n Y Y23 1 0.000000 0.124769 0.351928 1\n Y Y24 1 0.000000 0.372837 0.291473 1\n Y Y25 1 0.500000 0.690554 0.394422 1\n Y Y26 1 0.500000 0.941383 0.342323 1\n Y Y27 1 0.500000 0.312376 0.366580 1\n Y Y28 1 0.500000 0.564566 0.305189 1\n Y Y29 1 0.500000 0.810916 0.491205 1\n Y Y30 1 0.500000 0.064027 0.431939 1\n Y Y31 1 0.500000 0.178649 0.275187 1\n Y Y32 1 0.500000 0.436872 0.460419 1\n", "surface_energy": 0.9961379959748179, "surface_energy_EV_PER_ANG2": 0.06217404628456292, "tasks": { "OUC": 2885, "slab": 2893 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58053984\n_cell_length_b 6.20057473\n_cell_length_c 27.47780536\n_cell_angle_alpha 92.11018605\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.78171887\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y9\n_cell_volume 583.632934855\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.611111 0.222222 0.388889 1\n Y Y2 1 0.055556 0.111111 0.277778 1\n Y Y3 1 0.333333 0.666667 0.333333 1\n Y Y4 1 0.444444 0.888889 0.555556 1\n Y Y5 1 0.888889 0.777778 0.444444 1\n Y Y6 1 0.166667 0.333333 0.500000 1\n Y Y7 1 0.277778 0.555556 0.722222 1\n Y Y8 1 0.722222 0.444445 0.611111 1\n Y Y9 1 0.000000 0.000000 0.666667 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58053984\n_cell_length_b 6.20057473\n_cell_length_c 27.47780536\n_cell_angle_alpha 92.11018605\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.78171887\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y9\n_cell_volume 583.632934855\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.610027 0.220053 0.385953 1\n Y Y2 1 0.056154 0.112306 0.281052 1\n Y Y3 1 0.334932 0.669865 0.334083 1\n Y Y4 1 0.445339 0.890678 0.556177 1\n Y Y5 1 0.887994 0.775989 0.443823 1\n Y Y6 1 0.166667 0.333333 0.500000 1\n Y Y7 1 0.277180 0.554361 0.718948 1\n Y Y8 1 0.723306 0.446614 0.614047 1\n Y Y9 1 0.998401 0.996802 0.665918 1\n", "surface_energy": 1.0697513807044559, "surface_energy_EV_PER_ANG2": 0.06676863258469191, "tasks": { "OUC": 2882, "slab": 2883 } }, { "area_fraction": 0.48851599574763194, "initial_structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58122432\n_cell_length_b 3.58122432\n_cell_length_c 35.11145847\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y6\n_cell_volume 389.980194075\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.333334 0.666668 0.375000 1\n Y Y2 1 0.666666 0.333332 0.291667 1\n Y Y3 1 0.666666 0.333332 0.458333 1\n Y Y4 1 0.333334 0.666668 0.625000 1\n Y Y5 1 0.000000 0.000000 0.541667 1\n Y Y6 1 0.000000 0.000000 0.708333 1\n", "is_reconstructed": true, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58122432\n_cell_length_b 3.58122432\n_cell_length_c 35.11145847\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y\n_chemical_formula_sum Y6\n_cell_volume 389.980194075\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.333334 0.666668 0.375112 1\n Y Y2 1 0.666666 0.333332 0.295177 1\n Y Y3 1 0.666666 0.333332 0.458460 1\n Y Y4 1 0.333334 0.666668 0.624888 1\n Y Y5 1 0.000000 0.000000 0.541540 1\n Y Y6 1 0.000000 0.000000 0.704823 1\n", "surface_energy": 0.9179089755430165, "surface_energy_EV_PER_ANG2": 0.0572913746499335, "tasks": { "OUC": 1389, "slab": 2041 } } ], "weighted_surface_energy": 0.9454127635998061, "weighted_surface_energy_EV_PER_ANG2": 0.05900802615660575 }, { "e_above_hull": 0, "material_id": "mp-99", "polymorph": 0, "pretty_formula": "Er", "shape_factor": 4.993380841598515, "spacegroup": { "number": 194, "symbol": "P6_3/mmc" }, "surface_anisotropy": 0.03170422273643519, "surfaces": [ { "area_fraction": 0.09500865524600252, "initial_structure": "# generated using pymatgen\ndata_Er\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.55343000\n_cell_length_b 6.21774800\n_cell_length_c 21.54013100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er\n_chemical_formula_sum Er12\n_cell_volume 743.777024465\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.750000 0.333323 0.125000 1\n Er Er2 1 0.750000 0.833323 0.041667 1\n Er Er3 1 0.250000 0.666677 0.125000 1\n Er Er4 1 0.250000 0.166677 0.041667 1\n Er Er5 1 0.750000 0.333323 0.291667 1\n Er Er6 1 0.750000 0.833323 0.208333 1\n Er Er7 1 0.250000 0.666677 0.291667 1\n Er Er8 1 0.250000 0.166677 0.208333 1\n Er Er9 1 0.750000 0.333323 0.458333 1\n Er Er10 1 0.750000 0.833323 0.375000 1\n Er Er11 1 0.250000 0.666677 0.458333 1\n Er Er12 1 0.250000 0.166677 0.375000 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 0 ], "structure": "# generated using pymatgen\ndata_Er\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.55343000\n_cell_length_b 6.21774800\n_cell_length_c 21.54013100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er\n_chemical_formula_sum Er12\n_cell_volume 743.777024465\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.750000 0.324884 0.127737 1\n Er Er2 1 0.750000 0.817612 0.046177 1\n Er Er3 1 0.250000 0.675116 0.127737 1\n Er Er4 1 0.250000 0.182388 0.046177 1\n Er Er5 1 0.750000 0.330616 0.292837 1\n Er Er6 1 0.750000 0.830616 0.207163 1\n Er Er7 1 0.250000 0.669384 0.292837 1\n Er Er8 1 0.250000 0.169384 0.207163 1\n Er Er9 1 0.750000 0.317612 0.453823 1\n Er Er10 1 0.750000 0.824884 0.372263 1\n Er Er11 1 0.250000 0.682388 0.453823 1\n Er Er12 1 0.250000 0.175116 0.372263 1\n", "surface_energy": 1.0539481074684984, "surface_energy_EV_PER_ANG2": 0.0657822698060505, "tasks": { "OUC": 1825, "slab": 1952 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Er\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.55419300\n_cell_length_b 9.49815977\n_cell_length_c 21.53405100\n_cell_angle_alpha 79.10955076\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er\n_chemical_formula_sum Er18\n_cell_volume 1115.56103639\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.750000 0.555558 0.009259 1\n Er Er2 1 0.750000 0.222224 0.120370 1\n Er Er3 1 0.750000 0.888891 0.064815 1\n Er Er4 1 0.250000 0.777776 0.157408 1\n Er Er5 1 0.250000 0.444442 0.101852 1\n Er Er6 1 0.250000 0.111109 0.046296 1\n Er Er7 1 0.750000 0.555558 0.175926 1\n Er Er8 1 0.750000 0.222224 0.287037 1\n Er Er9 1 0.750000 0.888891 0.231481 1\n Er Er10 1 0.250000 0.777776 0.324074 1\n Er Er11 1 0.250000 0.444442 0.268519 1\n Er Er12 1 0.250000 0.111109 0.212963 1\n Er Er13 1 0.750000 0.555558 0.342592 1\n Er Er14 1 0.750000 0.222224 0.453704 1\n Er Er15 1 0.750000 0.888891 0.398148 1\n Er Er16 1 0.250000 0.777776 0.490741 1\n Er Er17 1 0.250000 0.444442 0.435185 1\n Er Er18 1 0.250000 0.111109 0.379630 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 0 ], "structure": "# generated using pymatgen\ndata_Er\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.55419300\n_cell_length_b 9.49815977\n_cell_length_c 21.53405100\n_cell_angle_alpha 79.10955076\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er\n_chemical_formula_sum Er18\n_cell_volume 1115.56103639\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.750000 0.407812 0.007140 1\n Er Er2 1 0.750000 0.206565 0.134024 1\n Er Er3 1 0.750000 0.890818 0.068938 1\n Er Er4 1 0.250000 0.786323 0.158910 1\n Er Er5 1 0.250000 0.447367 0.100329 1\n Er Er6 1 0.250000 0.141209 0.048981 1\n Er Er7 1 0.750000 0.554707 0.172082 1\n Er Er8 1 0.750000 0.223437 0.288049 1\n Er Er9 1 0.750000 0.880488 0.233666 1\n Er Er10 1 0.250000 0.778631 0.327924 1\n Er Er11 1 0.250000 0.452863 0.266344 1\n Er Er12 1 0.250000 0.109896 0.211950 1\n Er Er13 1 0.750000 0.547020 0.341090 1\n Er Er14 1 0.750000 0.192132 0.451025 1\n Er Er15 1 0.750000 0.885986 0.399658 1\n Er Er16 1 0.250000 0.925472 0.492850 1\n Er Er17 1 0.250000 0.442494 0.431065 1\n Er Er18 1 0.250000 0.126780 0.365976 1\n", "surface_energy": 1.1579398127977258, "surface_energy_EV_PER_ANG2": 0.07227292183064556, "tasks": { "OUC": 1829, "slab": 1959 } }, { "area_fraction": 0.26225171748067816, "initial_structure": "# generated using pymatgen\ndata_Er\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58839095\n_cell_length_b 11.67338648\n_cell_length_c 24.86022441\n_cell_angle_alpha 105.43863672\n_cell_angle_beta 90.00000825\n_cell_angle_gamma 81.15860761\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er\n_chemical_formula_sum Er16\n_cell_volume 990.94248666\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.437500 0.125000 0.026043 1\n Er Er2 1 0.187500 0.625000 0.088543 1\n Er Er3 1 0.937500 0.125000 0.151043 1\n Er Er4 1 0.687500 0.625000 0.213543 1\n Er Er5 1 0.812500 0.375000 0.098957 1\n Er Er6 1 0.562500 0.875000 0.161457 1\n Er Er7 1 0.312500 0.375000 0.223957 1\n Er Er8 1 0.062500 0.875000 0.036457 1\n Er Er9 1 0.437500 0.125000 0.276043 1\n Er Er10 1 0.187500 0.625000 0.338543 1\n Er Er11 1 0.937500 0.125000 0.401043 1\n Er Er12 1 0.687500 0.625000 0.463543 1\n Er Er13 1 0.812500 0.375000 0.348957 1\n Er Er14 1 0.562500 0.875000 0.411457 1\n Er Er15 1 0.312500 0.375000 0.473957 1\n Er Er16 1 0.062500 0.875000 0.286457 1\n", "is_reconstructed": false, "miller_index": [ 2, 0, -2, 1 ], "structure": "# generated using pymatgen\ndata_Er\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58839095\n_cell_length_b 11.67338648\n_cell_length_c 24.86022441\n_cell_angle_alpha 105.43863672\n_cell_angle_beta 90.00000825\n_cell_angle_gamma 81.15860761\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er\n_chemical_formula_sum Er16\n_cell_volume 990.94248666\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.433936 0.132129 0.031721 1\n Er Er2 1 0.188957 0.622086 0.089948 1\n Er Er3 1 0.937770 0.124461 0.149734 1\n Er Er4 1 0.687969 0.624062 0.212868 1\n Er Er5 1 0.813010 0.373980 0.106450 1\n Er Er6 1 0.565163 0.869675 0.158351 1\n Er Er7 1 0.312282 0.375436 0.223526 1\n Er Er8 1 0.057023 0.885955 0.041390 1\n Er Er9 1 0.437718 0.124564 0.276474 1\n Er Er10 1 0.184837 0.630325 0.341649 1\n Er Er11 1 0.936990 0.126020 0.393550 1\n Er Er12 1 0.692977 0.614045 0.458610 1\n Er Er13 1 0.812230 0.375539 0.350266 1\n Er Er14 1 0.561043 0.877914 0.410052 1\n Er Er15 1 0.316064 0.367871 0.468279 1\n Er Er16 1 0.062031 0.875938 0.287132 1\n", "surface_energy": 1.0237205095180817, "surface_energy_EV_PER_ANG2": 0.06389561144984432, "tasks": { "OUC": 1833, "slab": 1962 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Er\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.21509100\n_cell_length_b 11.67372788\n_cell_length_c 21.53048200\n_cell_angle_alpha 98.84117994\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.56173266\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er\n_chemical_formula_sum Er24\n_cell_volume 1486.47858713\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.854173 0.625000 0.385417 1\n Er Er2 1 0.104173 0.125000 0.343750 1\n Er Er3 1 0.604173 0.125000 0.260417 1\n Er Er4 1 0.354173 0.625000 0.302083 1\n Er Er5 1 0.395827 0.875000 0.406250 1\n Er Er6 1 0.645827 0.375000 0.364583 1\n Er Er7 1 0.145827 0.375000 0.281250 1\n Er Er8 1 0.895827 0.875000 0.322917 1\n Er Er9 1 0.854173 0.625000 0.552083 1\n Er Er10 1 0.104173 0.125000 0.510417 1\n Er Er11 1 0.604173 0.125000 0.427083 1\n Er Er12 1 0.354173 0.625000 0.468750 1\n Er Er13 1 0.395827 0.875000 0.572917 1\n Er Er14 1 0.645827 0.375000 0.531250 1\n Er Er15 1 0.145827 0.375000 0.447917 1\n Er Er16 1 0.895827 0.875000 0.489583 1\n Er Er17 1 0.854173 0.625000 0.718750 1\n Er Er18 1 0.104173 0.125000 0.677083 1\n Er Er19 1 0.604173 0.125000 0.593750 1\n Er Er20 1 0.354173 0.625000 0.635417 1\n Er Er21 1 0.395827 0.875000 0.739583 1\n Er Er22 1 0.645827 0.375000 0.697917 1\n Er Er23 1 0.145827 0.375000 0.614583 1\n Er Er24 1 0.895827 0.875000 0.656250 1\n", "is_reconstructed": false, "miller_index": [ 2, 2, -4, 1 ], "structure": "# generated using pymatgen\ndata_Er\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.21509100\n_cell_length_b 11.67372788\n_cell_length_c 21.53048200\n_cell_angle_alpha 98.84117994\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.56173266\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er\n_chemical_formula_sum Er24\n_cell_volume 1486.47858713\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.864853 0.625982 0.390145 1\n Er Er2 1 0.105295 0.123991 0.344099 1\n Er Er3 1 0.600095 0.149025 0.269130 1\n Er Er4 1 0.385291 0.619095 0.305601 1\n Er Er5 1 0.389853 0.874381 0.408222 1\n Er Er6 1 0.640865 0.377507 0.370164 1\n Er Er7 1 0.118067 0.384776 0.286688 1\n Er Er8 1 0.875879 0.871111 0.325373 1\n Er Er9 1 0.854316 0.627236 0.553534 1\n Er Er10 1 0.106009 0.124444 0.510913 1\n Er Er11 1 0.609860 0.122882 0.425491 1\n Er Er12 1 0.355083 0.625675 0.467546 1\n Er Er13 1 0.390140 0.877118 0.574509 1\n Er Er14 1 0.644917 0.374325 0.532454 1\n Er Er15 1 0.145684 0.372764 0.446466 1\n Er Er16 1 0.893991 0.875556 0.489087 1\n Er Er17 1 0.881933 0.615224 0.713312 1\n Er Er18 1 0.124121 0.128889 0.674627 1\n Er Er19 1 0.610147 0.125619 0.591778 1\n Er Er20 1 0.359135 0.622493 0.629836 1\n Er Er21 1 0.399905 0.850975 0.730870 1\n Er Er22 1 0.614709 0.380905 0.694399 1\n Er Er23 1 0.135147 0.374018 0.609855 1\n Er Er24 1 0.894705 0.876009 0.655901 1\n", "surface_energy": 1.1164155524072523, "surface_energy_EV_PER_ANG2": 0.06968118123056628, "tasks": { "OUC": 1827, "slab": 2210 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Er\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.61306519\n_cell_length_b 8.33554999\n_cell_length_c 27.65258505\n_cell_angle_alpha 92.87266180\n_cell_angle_beta 92.43286814\n_cell_angle_gamma 102.09669397\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er\n_chemical_formula_sum Er30\n_cell_volume 1486.39870658\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.822929 0.805572 0.232640 1\n Er Er2 1 0.447928 0.472238 0.274306 1\n Er Er3 1 0.197929 0.138905 0.190973 1\n Er Er4 1 0.343738 0.861095 0.267360 1\n Er Er5 1 0.968738 0.527762 0.309027 1\n Er Er6 1 0.718738 0.194428 0.225694 1\n Er Er7 1 0.697929 0.805572 0.357640 1\n Er Er8 1 0.322928 0.472238 0.399306 1\n Er Er9 1 0.072929 0.138905 0.315973 1\n Er Er10 1 0.218738 0.861095 0.392360 1\n Er Er11 1 0.843738 0.527762 0.434027 1\n Er Er12 1 0.593738 0.194428 0.350694 1\n Er Er13 1 0.572929 0.805572 0.482640 1\n Er Er14 1 0.197928 0.472238 0.524306 1\n Er Er15 1 0.947929 0.138905 0.440973 1\n Er Er16 1 0.093738 0.861095 0.517360 1\n Er Er17 1 0.718738 0.527762 0.559027 1\n Er Er18 1 0.468738 0.194428 0.475694 1\n Er Er19 1 0.447929 0.805572 0.607640 1\n Er Er20 1 0.072928 0.472238 0.649306 1\n Er Er21 1 0.822929 0.138905 0.565973 1\n Er Er22 1 0.968738 0.861095 0.642360 1\n Er Er23 1 0.593738 0.527762 0.684027 1\n Er Er24 1 0.343738 0.194428 0.600694 1\n Er Er25 1 0.322929 0.805572 0.732640 1\n Er Er26 1 0.947928 0.472238 0.774306 1\n Er Er27 1 0.697929 0.138905 0.690973 1\n Er Er28 1 0.843738 0.861095 0.767360 1\n Er Er29 1 0.468738 0.527762 0.809027 1\n Er Er30 1 0.218738 0.194428 0.725694 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 1 ], "structure": "# generated using pymatgen\ndata_Er\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.61306519\n_cell_length_b 8.33554999\n_cell_length_c 27.65258505\n_cell_angle_alpha 92.87266180\n_cell_angle_beta 92.43286814\n_cell_angle_gamma 102.09669397\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er\n_chemical_formula_sum Er30\n_cell_volume 1486.39870658\n_cell_formula_units_Z 30\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.824499 0.811886 0.232910 1\n Er Er2 1 0.440289 0.466900 0.275939 1\n Er Er3 1 0.209128 0.137114 0.198387 1\n Er Er4 1 0.346879 0.868743 0.269606 1\n Er Er5 1 0.965021 0.528762 0.310796 1\n Er Er6 1 0.731167 0.203589 0.231686 1\n Er Er7 1 0.693291 0.803601 0.355205 1\n Er Er8 1 0.321372 0.471133 0.399183 1\n Er Er9 1 0.073337 0.132760 0.315736 1\n Er Er10 1 0.216796 0.858605 0.391806 1\n Er Er11 1 0.844442 0.529198 0.434119 1\n Er Er12 1 0.593720 0.195103 0.350225 1\n Er Er13 1 0.572905 0.805797 0.482513 1\n Er Er14 1 0.199128 0.472235 0.524155 1\n Er Er15 1 0.946884 0.137763 0.441124 1\n Er Er16 1 0.093730 0.860827 0.517538 1\n Er Er17 1 0.719694 0.528848 0.558894 1\n Er Er18 1 0.467482 0.194416 0.475891 1\n Er Er19 1 0.449867 0.808098 0.608185 1\n Er Er20 1 0.072978 0.471558 0.649753 1\n Er Er21 1 0.822216 0.137475 0.565910 1\n Er Er22 1 0.973298 0.863016 0.644788 1\n Er Er23 1 0.593419 0.533935 0.684196 1\n Er Er24 1 0.345230 0.195461 0.600818 1\n Er Er25 1 0.319779 0.798004 0.730378 1\n Er Er26 1 0.935634 0.463108 0.768323 1\n Er Er27 1 0.701684 0.137912 0.689204 1\n Er Er28 1 0.842283 0.854920 0.767133 1\n Er Er29 1 0.457539 0.529521 0.801554 1\n Er Er30 1 0.226310 0.199712 0.724045 1\n", "surface_energy": 1.1530401850270402, "surface_energy_EV_PER_ANG2": 0.07196711110459889, "tasks": { "OUC": 1828, "slab": 2796 } }, { "area_fraction": 0.08021449784017949, "initial_structure": "# generated using pymatgen\ndata_Er\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58940036\n_cell_length_b 3.58940036\n_cell_length_c 27.76761100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000663\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er\n_chemical_formula_sum Er6\n_cell_volume 309.822478126\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.333333 0.666667 0.250000 1\n Er Er2 1 0.666667 0.333333 0.350000 1\n Er Er3 1 0.333333 0.666667 0.450000 1\n Er Er4 1 0.666667 0.333333 0.550000 1\n Er Er5 1 0.333333 0.666667 0.650000 1\n Er Er6 1 0.666667 0.333333 0.750000 1\n", "is_reconstructed": false, "miller_index": [ 0, 0, 0, 1 ], "structure": "# generated using pymatgen\ndata_Er\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58940036\n_cell_length_b 3.58940036\n_cell_length_c 27.76761100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000663\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er\n_chemical_formula_sum Er6\n_cell_volume 309.822478126\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.333333 0.666667 0.250969 1\n Er Er2 1 0.666667 0.333333 0.348812 1\n Er Er3 1 0.333333 0.666667 0.449767 1\n Er Er4 1 0.666667 0.333333 0.550233 1\n Er Er5 1 0.333333 0.666667 0.651188 1\n Er Er6 1 0.666667 0.333333 0.749031 1\n", "surface_energy": 1.0543054245257382, "surface_energy_EV_PER_ANG2": 0.06580457178363278, "tasks": { "OUC": 1834, "slab": 2179 } }, { "area_fraction": 0.336455738808337, "initial_structure": "# generated using pymatgen\ndata_Er\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58703524\n_cell_length_b 9.07557545\n_cell_length_c 33.34648148\n_cell_angle_alpha 95.90569649\n_cell_angle_beta 90.00000791\n_cell_angle_gamma 66.71901195\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er\n_chemical_formula_sum Er16\n_cell_volume 990.909464755\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.208336 0.791664 0.083334 1\n Er Er2 1 0.458336 0.041664 0.020834 1\n Er Er3 1 0.958336 0.541664 0.145834 1\n Er Er4 1 0.708336 0.291664 0.208334 1\n Er Er5 1 0.541664 0.958336 0.166666 1\n Er Er6 1 0.791664 0.208336 0.104166 1\n Er Er7 1 0.291664 0.708336 0.229166 1\n Er Er8 1 0.041664 0.458336 0.041666 1\n Er Er9 1 0.208336 0.791664 0.333334 1\n Er Er10 1 0.458336 0.041664 0.270834 1\n Er Er11 1 0.958336 0.541664 0.395834 1\n Er Er12 1 0.708336 0.291664 0.458334 1\n Er Er13 1 0.541664 0.958336 0.416666 1\n Er Er14 1 0.791664 0.208336 0.354166 1\n Er Er15 1 0.291664 0.708336 0.479166 1\n Er Er16 1 0.041664 0.458336 0.291666 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 2 ], "structure": "# generated using pymatgen\ndata_Er\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58703524\n_cell_length_b 9.07557545\n_cell_length_c 33.34648148\n_cell_angle_alpha 95.90569649\n_cell_angle_beta 90.00000791\n_cell_angle_gamma 66.71901195\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er\n_chemical_formula_sum Er16\n_cell_volume 990.909464755\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.210761 0.789239 0.087092 1\n Er Er2 1 0.485705 0.014295 0.025779 1\n Er Er3 1 0.962480 0.537520 0.145121 1\n Er Er4 1 0.708237 0.291763 0.208448 1\n Er Er5 1 0.539176 0.960824 0.167358 1\n Er Er6 1 0.793004 0.206996 0.101597 1\n Er Er7 1 0.290719 0.709281 0.228945 1\n Er Er8 1 0.042747 0.457253 0.042365 1\n Er Er9 1 0.210952 0.789048 0.332659 1\n Er Er10 1 0.459404 0.040596 0.271048 1\n Er Er11 1 0.956914 0.543086 0.398417 1\n Er Er12 1 0.707180 0.292820 0.457637 1\n Er Er13 1 0.539094 0.960906 0.412915 1\n Er Er14 1 0.787510 0.212490 0.354879 1\n Er Er15 1 0.264167 0.735833 0.474206 1\n Er Er16 1 0.041951 0.458049 0.291534 1\n", "surface_energy": 1.0650753281814764, "surface_energy_EV_PER_ANG2": 0.06647677632866358, "tasks": { "OUC": 1836, "slab": 1980 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Er\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58814053\n_cell_length_b 6.61330870\n_cell_length_c 24.86246103\n_cell_angle_alpha 118.02990769\n_cell_angle_beta 90.00000880\n_cell_angle_gamma 74.25943524\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er\n_chemical_formula_sum Er8\n_cell_volume 495.566924926\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.375000 0.250000 0.010415 1\n Er Er2 1 0.875000 0.250000 0.135415 1\n Er Er3 1 0.625000 0.750000 0.114585 1\n Er Er4 1 0.125000 0.750000 0.239585 1\n Er Er5 1 0.375000 0.250000 0.260415 1\n Er Er6 1 0.875000 0.250000 0.385415 1\n Er Er7 1 0.625000 0.750000 0.364585 1\n Er Er8 1 0.125000 0.750000 0.489585 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 1 ], "structure": "# generated using pymatgen\ndata_Er\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58814053\n_cell_length_b 6.61330870\n_cell_length_c 24.86246103\n_cell_angle_alpha 118.02990769\n_cell_angle_beta 90.00000880\n_cell_angle_gamma 74.25943524\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er\n_chemical_formula_sum Er8\n_cell_volume 495.566924926\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.421554 0.156892 0.028042 1\n Er Er2 1 0.862652 0.274697 0.147449 1\n Er Er3 1 0.636181 0.727637 0.108950 1\n Er Er4 1 0.116125 0.767749 0.239911 1\n Er Er5 1 0.383875 0.232251 0.260089 1\n Er Er6 1 0.863819 0.272363 0.391050 1\n Er Er7 1 0.637348 0.725303 0.352551 1\n Er Er8 1 0.078446 0.843108 0.471958 1\n", "surface_energy": 1.2540921106215264, "surface_energy_EV_PER_ANG2": 0.07827427650180617, "tasks": { "OUC": 1832, "slab": 1963 } }, { "area_fraction": 0.15483712847322192, "initial_structure": "# generated using pymatgen\ndata_Er\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58940036\n_cell_length_b 5.55351600\n_cell_length_c 28.71520200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000332\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er\n_chemical_formula_sum Er8\n_cell_volume 495.715446107\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.333334 0.250000 0.041667 1\n Er Er2 1 0.666666 0.750000 0.083333 1\n Er Er3 1 0.333334 0.250000 0.166667 1\n Er Er4 1 0.666666 0.750000 0.208333 1\n Er Er5 1 0.333334 0.250000 0.291667 1\n Er Er6 1 0.666666 0.750000 0.333333 1\n Er Er7 1 0.333334 0.250000 0.416667 1\n Er Er8 1 0.666666 0.750000 0.458333 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, -1, 0 ], "structure": "# generated using pymatgen\ndata_Er\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58940036\n_cell_length_b 5.55351600\n_cell_length_c 28.71520200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 60.00000332\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er\n_chemical_formula_sum Er8\n_cell_volume 495.715446107\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.318447 0.250000 0.045389 1\n Er Er2 1 0.645145 0.750000 0.088713 1\n Er Er3 1 0.342294 0.250000 0.164427 1\n Er Er4 1 0.669847 0.750000 0.207538 1\n Er Er5 1 0.330153 0.250000 0.292462 1\n Er Er6 1 0.657706 0.750000 0.335573 1\n Er Er7 1 0.354855 0.250000 0.411287 1\n Er Er8 1 0.681553 0.750000 0.454611 1\n", "surface_energy": 0.9928070596494292, "surface_energy_EV_PER_ANG2": 0.06196614558194693, "tasks": { "OUC": 1831, "slab": 1955 } }, { "area_fraction": 0.0028316711364872963, "initial_structure": "# generated using pymatgen\ndata_Er\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.49212048\n_cell_length_b 6.61496448\n_cell_length_c 34.70743799\n_cell_angle_alpha 86.13089252\n_cell_angle_beta 89.99628392\n_cell_angle_gamma 65.78718794\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er\n_chemical_formula_sum Er32\n_cell_volume 1982.12353533\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.520826 0.427087 0.572919 1\n Er Er2 1 0.520826 0.927087 0.322919 1\n Er Er3 1 0.145826 0.489587 0.604169 1\n Er Er4 1 0.145826 0.989587 0.354169 1\n Er Er5 1 0.895826 0.364587 0.541669 1\n Er Er6 1 0.895826 0.864587 0.291669 1\n Er Er7 1 0.770826 0.552087 0.635419 1\n Er Er8 1 0.770826 0.052087 0.385419 1\n Er Er9 1 0.395826 0.614587 0.666669 1\n Er Er10 1 0.395826 0.114587 0.416669 1\n Er Er11 1 0.020826 0.677087 0.697919 1\n Er Er12 1 0.020826 0.177087 0.447919 1\n Er Er13 1 0.645826 0.739587 0.729169 1\n Er Er14 1 0.645826 0.239587 0.479169 1\n Er Er15 1 0.270826 0.302087 0.510419 1\n Er Er16 1 0.270826 0.802087 0.260419 1\n Er Er17 1 0.854174 0.010413 0.614581 1\n Er Er18 1 0.854174 0.510413 0.364581 1\n Er Er19 1 0.479174 0.072913 0.645831 1\n Er Er20 1 0.479174 0.572913 0.395831 1\n Er Er21 1 0.229174 0.947913 0.583331 1\n Er Er22 1 0.229174 0.447913 0.333331 1\n Er Er23 1 0.104174 0.135413 0.677081 1\n Er Er24 1 0.104174 0.635413 0.427081 1\n Er Er25 1 0.729174 0.197913 0.708331 1\n Er Er26 1 0.729174 0.697913 0.458331 1\n Er Er27 1 0.354174 0.760413 0.489581 1\n Er Er28 1 0.354174 0.260413 0.739581 1\n Er Er29 1 0.979174 0.822913 0.520831 1\n Er Er30 1 0.979174 0.322913 0.270831 1\n Er Er31 1 0.604174 0.885413 0.552081 1\n Er Er32 1 0.604174 0.385413 0.302081 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, -3, 2 ], "structure": "# generated using pymatgen\ndata_Er\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.49212048\n_cell_length_b 6.61496448\n_cell_length_c 34.70743799\n_cell_angle_alpha 86.13089252\n_cell_angle_beta 89.99628392\n_cell_angle_gamma 65.78718794\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er\n_chemical_formula_sum Er32\n_cell_volume 1982.12353533\n_cell_formula_units_Z 32\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.523063 0.425560 0.572472 1\n Er Er2 1 0.511709 0.937964 0.320739 1\n Er Er3 1 0.145029 0.484854 0.605607 1\n Er Er4 1 0.145747 0.986506 0.354355 1\n Er Er5 1 0.894634 0.366679 0.541612 1\n Er Er6 1 0.902419 0.873296 0.295267 1\n Er Er7 1 0.771873 0.548046 0.636711 1\n Er Er8 1 0.764494 0.054273 0.384908 1\n Er Er9 1 0.398634 0.616448 0.662947 1\n Er Er10 1 0.397585 0.114640 0.417148 1\n Er Er11 1 0.014285 0.673148 0.694707 1\n Er Er12 1 0.020182 0.178758 0.448269 1\n Er Er13 1 0.619659 0.744495 0.724810 1\n Er Er14 1 0.646216 0.238573 0.478893 1\n Er Er15 1 0.270886 0.301683 0.510467 1\n Er Er16 1 0.260132 0.770256 0.266491 1\n Er Er17 1 0.860551 0.008214 0.615113 1\n Er Er18 1 0.853142 0.514404 0.363312 1\n Er Er19 1 0.479285 0.075998 0.645662 1\n Er Er20 1 0.479934 0.577625 0.394400 1\n Er Er21 1 0.227419 0.947884 0.582822 1\n Er Er22 1 0.226372 0.446043 0.337037 1\n Er Er23 1 0.113398 0.124388 0.679321 1\n Er Er24 1 0.101911 0.636950 0.427491 1\n Er Er25 1 0.722613 0.189167 0.704800 1\n Er Er26 1 0.730372 0.695800 0.458342 1\n Er Er27 1 0.354094 0.760851 0.489480 1\n Er Er28 1 0.364839 0.292447 0.733523 1\n Er Er29 1 0.978787 0.823945 0.521059 1\n Er Er30 1 0.005196 0.318075 0.275206 1\n Er Er31 1 0.604846 0.883751 0.551687 1\n Er Er32 1 0.610693 0.389278 0.305343 1\n", "surface_energy": 1.1268819777984538, "surface_energy_EV_PER_ANG2": 0.07033444415130215, "tasks": { "OUC": 1830, "slab": 2918 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Er\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.21573400\n_cell_length_b 6.61371734\n_cell_length_c 21.52648900\n_cell_angle_alpha 105.73779117\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 61.97139734\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er\n_chemical_formula_sum Er12\n_cell_volume 743.352478096\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.041700 0.250000 0.104167 1\n Er Er2 1 0.541700 0.250000 0.020833 1\n Er Er3 1 0.458300 0.750000 0.145833 1\n Er Er4 1 0.958300 0.750000 0.062500 1\n Er Er5 1 0.041700 0.250000 0.270833 1\n Er Er6 1 0.541700 0.250000 0.187500 1\n Er Er7 1 0.458300 0.750000 0.312500 1\n Er Er8 1 0.958300 0.750000 0.229167 1\n Er Er9 1 0.041700 0.250000 0.437500 1\n Er Er10 1 0.541700 0.250000 0.354167 1\n Er Er11 1 0.458300 0.750000 0.479167 1\n Er Er12 1 0.958300 0.750000 0.395833 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, -2, 1 ], "structure": "# generated using pymatgen\ndata_Er\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.21573400\n_cell_length_b 6.61371734\n_cell_length_c 21.52648900\n_cell_angle_alpha 105.73779117\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 61.97139734\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er\n_chemical_formula_sum Er12\n_cell_volume 743.352478096\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.058841 0.231311 0.102885 1\n Er Er2 1 0.543211 0.297784 0.030355 1\n Er Er3 1 0.454543 0.758145 0.152450 1\n Er Er4 1 0.926142 0.750274 0.066774 1\n Er Er5 1 0.035910 0.259626 0.273398 1\n Er Er6 1 0.550872 0.247202 0.185628 1\n Er Er7 1 0.449128 0.752798 0.314372 1\n Er Er8 1 0.964090 0.740374 0.226602 1\n Er Er9 1 0.073858 0.249726 0.433226 1\n Er Er10 1 0.545457 0.241855 0.347550 1\n Er Er11 1 0.456789 0.702216 0.469645 1\n Er Er12 1 0.941159 0.768689 0.397115 1\n", "surface_energy": 1.1556100041694077, "surface_energy_EV_PER_ANG2": 0.07212750660697519, "tasks": { "OUC": 1826, "slab": 1954 } }, { "area_fraction": 0.06840059101509362, "initial_structure": "# generated using pymatgen\ndata_Er\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.21379360\n_cell_length_b 6.61352451\n_cell_length_c 36.30200920\n_cell_angle_alpha 85.10065647\n_cell_angle_beta 89.99999979\n_cell_angle_gamma 90.00000112\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er\n_chemical_formula_sum Er24\n_cell_volume 1486.38308616\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.333354 0.166667 0.395833 1\n Er Er2 1 0.833354 0.000000 0.437500 1\n Er Er3 1 0.333354 0.500000 0.312500 1\n Er Er4 1 0.333354 0.833333 0.479167 1\n Er Er5 1 0.833354 0.333333 0.354167 1\n Er Er6 1 0.833354 0.666667 0.270833 1\n Er Er7 1 0.166646 0.000000 0.312500 1\n Er Er8 1 0.666646 0.833333 0.354167 1\n Er Er9 1 0.166646 0.333333 0.479167 1\n Er Er10 1 0.166646 0.666667 0.395833 1\n Er Er11 1 0.666646 0.166667 0.270833 1\n Er Er12 1 0.666646 0.500000 0.437500 1\n Er Er13 1 0.333354 0.166667 0.645833 1\n Er Er14 1 0.833354 0.000000 0.687500 1\n Er Er15 1 0.333354 0.500000 0.562500 1\n Er Er16 1 0.333354 0.833333 0.729167 1\n Er Er17 1 0.833354 0.333333 0.604167 1\n Er Er18 1 0.833354 0.666667 0.520833 1\n Er Er19 1 0.166646 0.000000 0.562500 1\n Er Er20 1 0.666646 0.833333 0.604167 1\n Er Er21 1 0.166646 0.333333 0.729167 1\n Er Er22 1 0.166646 0.666667 0.645833 1\n Er Er23 1 0.666646 0.166667 0.520833 1\n Er Er24 1 0.666646 0.500000 0.687500 1\n", "is_reconstructed": false, "miller_index": [ 2, -1, -1, 2 ], "structure": "# generated using pymatgen\ndata_Er\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.21379360\n_cell_length_b 6.61352451\n_cell_length_c 36.30200920\n_cell_angle_alpha 85.10065647\n_cell_angle_beta 89.99999979\n_cell_angle_gamma 90.00000112\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er\n_chemical_formula_sum Er24\n_cell_volume 1486.38308616\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.333233 0.169632 0.395331 1\n Er Er2 1 0.833709 0.998288 0.437325 1\n Er Er3 1 0.340696 0.503993 0.312951 1\n Er Er4 1 0.333035 0.833448 0.479040 1\n Er Er5 1 0.832415 0.336605 0.353680 1\n Er Er6 1 0.836874 0.653350 0.275498 1\n Er Er7 1 0.159304 0.003993 0.312951 1\n Er Er8 1 0.667585 0.836605 0.353680 1\n Er Er9 1 0.166965 0.333448 0.479040 1\n Er Er10 1 0.166767 0.669632 0.395331 1\n Er Er11 1 0.663126 0.153350 0.275498 1\n Er Er12 1 0.666291 0.498288 0.437325 1\n Er Er13 1 0.332415 0.163395 0.646320 1\n Er Er14 1 0.840696 0.996007 0.687049 1\n Er Er15 1 0.333709 0.501712 0.562675 1\n Er Er16 1 0.336874 0.846650 0.724502 1\n Er Er17 1 0.833233 0.330368 0.604669 1\n Er Er18 1 0.833035 0.666552 0.520960 1\n Er Er19 1 0.166291 0.001712 0.562675 1\n Er Er20 1 0.666767 0.830368 0.604669 1\n Er Er21 1 0.163126 0.346650 0.724502 1\n Er Er22 1 0.167585 0.663395 0.646320 1\n Er Er23 1 0.666965 0.166552 0.520960 1\n Er Er24 1 0.659304 0.496007 0.687049 1\n", "surface_energy": 1.120329011905447, "surface_energy_EV_PER_ANG2": 0.06992544017155307, "tasks": { "OUC": 1835, "slab": 2911 } } ], "weighted_surface_energy": 1.0450734608198116, "weighted_surface_energy_EV_PER_ANG2": 0.06522835790456276 }, { "e_above_hull": 0, "material_id": "mp-117", "polymorph": 0, "pretty_formula": "Sn", "shape_factor": 4.903079611601094, "spacegroup": { "number": 227, "symbol": "Fd-3m" }, "surface_anisotropy": 0.013281464032819114, "surfaces": [ { "area_fraction": 0.22060441203392048, "initial_structure": "# generated using pymatgen\ndata_Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.65049300\n_cell_length_b 12.43911971\n_cell_length_c 55.44269414\n_cell_angle_alpha 88.16842388\n_cell_angle_beta 86.56154931\n_cell_angle_gamma 74.49504864\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn\n_chemical_formula_sum Sn60\n_cell_volume 4411.08922792\n_cell_formula_units_Z 60\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.400026 0.820833 0.379167 1\n Sn Sn2 1 0.400026 0.654167 0.545833 1\n Sn Sn3 1 0.400026 0.487500 0.712500 1\n Sn Sn4 1 0.200026 0.287500 0.312500 1\n Sn Sn5 1 0.200026 0.120833 0.479167 1\n Sn Sn6 1 0.200026 0.954167 0.645833 1\n Sn Sn7 1 0.000026 0.254167 0.745833 1\n Sn Sn8 1 0.000026 0.587500 0.412500 1\n Sn Sn9 1 0.000026 0.420833 0.579167 1\n Sn Sn10 1 0.800026 0.054167 0.345833 1\n Sn Sn11 1 0.800026 0.887500 0.512500 1\n Sn Sn12 1 0.800026 0.720833 0.679167 1\n Sn Sn13 1 0.600026 0.520833 0.279167 1\n Sn Sn14 1 0.600026 0.354167 0.445833 1\n Sn Sn15 1 0.600026 0.187500 0.612500 1\n Sn Sn16 1 0.249974 0.712500 0.287500 1\n Sn Sn17 1 0.249974 0.545833 0.454167 1\n Sn Sn18 1 0.249974 0.379167 0.620833 1\n Sn Sn19 1 0.049974 0.012500 0.387500 1\n Sn Sn20 1 0.049974 0.845833 0.554167 1\n Sn Sn21 1 0.049974 0.679167 0.720833 1\n Sn Sn22 1 0.849974 0.479167 0.320833 1\n Sn Sn23 1 0.849974 0.312500 0.487500 1\n Sn Sn24 1 0.849974 0.145833 0.654167 1\n Sn Sn25 1 0.649974 0.945833 0.254167 1\n Sn Sn26 1 0.649974 0.779167 0.420833 1\n Sn Sn27 1 0.649974 0.612500 0.587500 1\n Sn Sn28 1 0.449974 0.245833 0.354167 1\n Sn Sn29 1 0.449974 0.079167 0.520833 1\n Sn Sn30 1 0.449974 0.912500 0.687500 1\n Sn Sn31 1 0.000026 0.670833 0.329167 1\n Sn Sn32 1 0.000026 0.504167 0.495833 1\n Sn Sn33 1 0.000026 0.337500 0.662500 1\n Sn Sn34 1 0.800026 0.137500 0.262500 1\n Sn Sn35 1 0.800026 0.970833 0.429167 1\n Sn Sn36 1 0.800026 0.804167 0.595833 1\n Sn Sn37 1 0.600026 0.437500 0.362500 1\n Sn Sn38 1 0.600026 0.270833 0.529167 1\n Sn Sn39 1 0.600026 0.104167 0.695833 1\n Sn Sn40 1 0.400026 0.904167 0.295833 1\n Sn Sn41 1 0.400026 0.737500 0.462500 1\n Sn Sn42 1 0.400026 0.570833 0.629167 1\n Sn Sn43 1 0.200026 0.204167 0.395833 1\n Sn Sn44 1 0.200026 0.037500 0.562500 1\n Sn Sn45 1 0.200026 0.870833 0.729167 1\n Sn Sn46 1 0.649974 0.862500 0.337500 1\n Sn Sn47 1 0.649974 0.695833 0.504167 1\n Sn Sn48 1 0.649974 0.529167 0.670833 1\n Sn Sn49 1 0.449974 0.329167 0.270833 1\n Sn Sn50 1 0.449974 0.162500 0.437500 1\n Sn Sn51 1 0.449974 0.995833 0.604167 1\n Sn Sn52 1 0.249974 0.629167 0.370833 1\n Sn Sn53 1 0.249974 0.462500 0.537500 1\n Sn Sn54 1 0.249974 0.295833 0.704167 1\n Sn Sn55 1 0.049974 0.095833 0.304167 1\n Sn Sn56 1 0.049974 0.929167 0.470833 1\n Sn Sn57 1 0.049974 0.762500 0.637500 1\n Sn Sn58 1 0.849974 0.395833 0.404167 1\n Sn Sn59 1 0.849974 0.229167 0.570833 1\n Sn Sn60 1 0.849974 0.062500 0.737500 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 0 ], "structure": "# generated using pymatgen\ndata_Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.65049300\n_cell_length_b 12.43911971\n_cell_length_c 55.44269414\n_cell_angle_alpha 88.16842388\n_cell_angle_beta 86.56154931\n_cell_angle_gamma 74.49504864\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn\n_chemical_formula_sum Sn60\n_cell_volume 4411.08922792\n_cell_formula_units_Z 60\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.401127 0.821571 0.378999 1\n Sn Sn2 1 0.399292 0.653758 0.546437 1\n Sn Sn3 1 0.450325 0.449161 0.717491 1\n Sn Sn4 1 0.193455 0.302486 0.310185 1\n Sn Sn5 1 0.201476 0.121175 0.478841 1\n Sn Sn6 1 0.199143 0.950956 0.648127 1\n Sn Sn7 1 0.861132 0.315291 0.744032 1\n Sn Sn8 1 0.000860 0.588505 0.411724 1\n Sn Sn9 1 0.999445 0.420181 0.579323 1\n Sn Sn10 1 0.809056 0.055884 0.344719 1\n Sn Sn11 1 0.800514 0.887031 0.512760 1\n Sn Sn12 1 0.817048 0.705241 0.681375 1\n Sn Sn13 1 0.488699 0.523461 0.286204 1\n Sn Sn14 1 0.602013 0.354478 0.445092 1\n Sn Sn15 1 0.598333 0.185161 0.612710 1\n Sn Sn16 1 0.199675 0.750839 0.282509 1\n Sn Sn17 1 0.250708 0.546242 0.453563 1\n Sn Sn18 1 0.248873 0.378429 0.621001 1\n Sn Sn19 1 0.051667 0.014839 0.387290 1\n Sn Sn20 1 0.047987 0.845522 0.554908 1\n Sn Sn21 1 0.161301 0.676539 0.713796 1\n Sn Sn22 1 0.832952 0.494759 0.318625 1\n Sn Sn23 1 0.849486 0.312969 0.487240 1\n Sn Sn24 1 0.840944 0.144116 0.655281 1\n Sn Sn25 1 0.788868 0.884709 0.255968 1\n Sn Sn26 1 0.650555 0.779819 0.420677 1\n Sn Sn27 1 0.649140 0.611495 0.588276 1\n Sn Sn28 1 0.450857 0.249044 0.351873 1\n Sn Sn29 1 0.448524 0.078825 0.521159 1\n Sn Sn30 1 0.456545 0.897514 0.689815 1\n Sn Sn31 1 0.017671 0.675668 0.327398 1\n Sn Sn32 1 0.001144 0.504676 0.495526 1\n Sn Sn33 1 0.991387 0.337997 0.661860 1\n Sn Sn34 1 0.734547 0.108150 0.273103 1\n Sn Sn35 1 0.802231 0.971095 0.428909 1\n Sn Sn36 1 0.795423 0.804626 0.596674 1\n Sn Sn37 1 0.605949 0.438322 0.361403 1\n Sn Sn38 1 0.599645 0.271056 0.529164 1\n Sn Sn39 1 0.575379 0.101752 0.696385 1\n Sn Sn40 1 0.440853 0.910029 0.294387 1\n Sn Sn41 1 0.401404 0.737440 0.462438 1\n Sn Sn42 1 0.395464 0.571359 0.629874 1\n Sn Sn43 1 0.207977 0.205604 0.394478 1\n Sn Sn44 1 0.198767 0.037202 0.563197 1\n Sn Sn45 1 0.232624 0.874339 0.736149 1\n Sn Sn46 1 0.658613 0.862003 0.338139 1\n Sn Sn47 1 0.648856 0.695324 0.504474 1\n Sn Sn48 1 0.632329 0.524332 0.672602 1\n Sn Sn49 1 0.417376 0.325661 0.263851 1\n Sn Sn50 1 0.451233 0.162798 0.436803 1\n Sn Sn51 1 0.442023 0.994396 0.605522 1\n Sn Sn52 1 0.254536 0.628641 0.370126 1\n Sn Sn53 1 0.248595 0.462560 0.537562 1\n Sn Sn54 1 0.209147 0.289971 0.705613 1\n Sn Sn55 1 0.074621 0.098248 0.303615 1\n Sn Sn56 1 0.050355 0.928944 0.470836 1\n Sn Sn57 1 0.044051 0.761678 0.638597 1\n Sn Sn58 1 0.854577 0.395374 0.403326 1\n Sn Sn59 1 0.847769 0.228905 0.571091 1\n Sn Sn60 1 0.915453 0.091850 0.726897 1\n", "surface_energy": 0.5563164170414704, "surface_energy_EV_PER_ANG2": 0.034722541256094176, "tasks": { "OUC": 2866, "slab": 2909 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.70275790\n_cell_length_b 6.65085000\n_cell_length_c 37.62206884\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn\n_chemical_formula_sum Sn16\n_cell_volume 1176.71813957\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.000000 0.000000 0.906250 1\n Sn Sn2 1 0.000000 0.000000 0.781250 1\n Sn Sn3 1 0.500000 0.750000 0.781250 1\n Sn Sn4 1 0.500000 0.750000 0.906250 1\n Sn Sn5 1 0.500000 0.500000 0.968750 1\n Sn Sn6 1 0.500000 0.500000 0.843750 1\n Sn Sn7 1 0.000000 0.250000 0.843750 1\n Sn Sn8 1 0.000000 0.250000 0.968750 1\n Sn Sn9 1 0.000000 0.000000 0.656250 1\n Sn Sn10 1 0.000000 0.000000 0.531250 1\n Sn Sn11 1 0.500000 0.750000 0.531250 1\n Sn Sn12 1 0.500000 0.750000 0.656250 1\n Sn Sn13 1 0.500000 0.500000 0.718750 1\n Sn Sn14 1 0.500000 0.500000 0.593750 1\n Sn Sn15 1 0.000000 0.250000 0.593750 1\n Sn Sn16 1 0.000000 0.250000 0.718750 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 0 ], "structure": "# generated using pymatgen\ndata_Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.70275790\n_cell_length_b 6.65085000\n_cell_length_c 37.62206884\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn\n_chemical_formula_sum Sn16\n_cell_volume 1176.71813957\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.000000 0.005705 0.908522 1\n Sn Sn2 1 0.000000 0.000645 0.781474 1\n Sn Sn3 1 0.500000 0.749355 0.781474 1\n Sn Sn4 1 0.500000 0.744295 0.908522 1\n Sn Sn5 1 0.500000 0.499827 0.972426 1\n Sn Sn6 1 0.500000 0.501157 0.844641 1\n Sn Sn7 1 0.000000 0.248843 0.844641 1\n Sn Sn8 1 0.000000 0.250173 0.972426 1\n Sn Sn9 1 0.000000 0.001157 0.655359 1\n Sn Sn10 1 0.000000 0.999827 0.527574 1\n Sn Sn11 1 0.500000 0.750173 0.527574 1\n Sn Sn12 1 0.500000 0.748843 0.655359 1\n Sn Sn13 1 0.500000 0.500645 0.718526 1\n Sn Sn14 1 0.500000 0.505705 0.591478 1\n Sn Sn15 1 0.000000 0.244295 0.591478 1\n Sn Sn16 1 0.000000 0.249355 0.718526 1\n", "surface_energy": 0.7883059911518789, "surface_energy_EV_PER_ANG2": 0.049202192244772264, "tasks": { "OUC": 1907, "slab": 2004 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.65254000\n_cell_length_b 8.14707433\n_cell_length_c 29.74847843\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09669791\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn\n_chemical_formula_sum Sn20\n_cell_volume 1471.82785564\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.600000 0.200000 0.637500 1\n Sn Sn2 1 0.200000 0.400000 0.537500 1\n Sn Sn3 1 0.800000 0.600000 0.437500 1\n Sn Sn4 1 0.400000 0.800000 0.337500 1\n Sn Sn5 1 0.000000 0.000000 0.737500 1\n Sn Sn6 1 0.900000 0.300000 0.462500 1\n Sn Sn7 1 0.500000 0.500000 0.362500 1\n Sn Sn8 1 0.100000 0.700000 0.262500 1\n Sn Sn9 1 0.700000 0.900000 0.662500 1\n Sn Sn10 1 0.300000 0.100000 0.562500 1\n Sn Sn11 1 0.900000 0.800000 0.587500 1\n Sn Sn12 1 0.500000 0.000000 0.487500 1\n Sn Sn13 1 0.100000 0.200000 0.387500 1\n Sn Sn14 1 0.700000 0.400000 0.287500 1\n Sn Sn15 1 0.300000 0.600000 0.687500 1\n Sn Sn16 1 0.200000 0.900000 0.412500 1\n Sn Sn17 1 0.800000 0.100000 0.312500 1\n Sn Sn18 1 0.400000 0.300000 0.712500 1\n Sn Sn19 1 0.000000 0.500000 0.612500 1\n Sn Sn20 1 0.600000 0.700000 0.512500 1\n", "is_reconstructed": false, "miller_index": [ 2, 1, 0 ], "structure": "# generated using pymatgen\ndata_Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.65254000\n_cell_length_b 8.14707433\n_cell_length_c 29.74847843\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 114.09669791\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn\n_chemical_formula_sum Sn20\n_cell_volume 1471.82785564\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.609136 0.216730 0.640259 1\n Sn Sn2 1 0.199389 0.397691 0.537805 1\n Sn Sn3 1 0.793595 0.599027 0.435898 1\n Sn Sn4 1 0.377100 0.787985 0.335169 1\n Sn Sn5 1 0.047544 0.916823 0.734815 1\n Sn Sn6 1 0.900611 0.302309 0.462195 1\n Sn Sn7 1 0.490864 0.483270 0.359741 1\n Sn Sn8 1 0.052456 0.783177 0.265185 1\n Sn Sn9 1 0.722900 0.912015 0.664831 1\n Sn Sn10 1 0.306405 0.100973 0.564102 1\n Sn Sn11 1 0.897343 0.803545 0.586558 1\n Sn Sn12 1 0.501972 0.001398 0.488129 1\n Sn Sn13 1 0.082868 0.187249 0.386497 1\n Sn Sn14 1 0.813891 0.422357 0.301661 1\n Sn Sn15 1 0.281024 0.650038 0.694258 1\n Sn Sn16 1 0.202657 0.896455 0.413442 1\n Sn Sn17 1 0.818976 0.049962 0.305742 1\n Sn Sn18 1 0.286109 0.277643 0.698339 1\n Sn Sn19 1 0.017132 0.512751 0.613503 1\n Sn Sn20 1 0.598028 0.698602 0.511871 1\n", "surface_energy": 0.5828727105039636, "surface_energy_EV_PER_ANG2": 0.036380054798951976, "tasks": { "OUC": 1909, "slab": 2808 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.70414100\n_cell_length_b 4.70414100\n_cell_length_c 26.61064000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn\n_chemical_formula_sum Sn8\n_cell_volume 588.865323454\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.000000 0.000000 0.781250 1\n Sn Sn2 1 0.000000 0.500000 0.843750 1\n Sn Sn3 1 0.500000 0.500000 0.906250 1\n Sn Sn4 1 0.500000 0.000000 0.968750 1\n Sn Sn5 1 0.000000 0.000000 0.531250 1\n Sn Sn6 1 0.000000 0.500000 0.593750 1\n Sn Sn7 1 0.500000 0.500000 0.656250 1\n Sn Sn8 1 0.500000 0.000000 0.718750 1\n", "is_reconstructed": false, "miller_index": [ 1, 0, 0 ], "structure": "# generated using pymatgen\ndata_Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.70414100\n_cell_length_b 4.70414100\n_cell_length_c 26.61064000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn\n_chemical_formula_sum Sn8\n_cell_volume 588.865323454\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.000000 0.000000 0.781285 1\n Sn Sn2 1 0.000000 0.500000 0.844196 1\n Sn Sn3 1 0.500000 0.500000 0.907197 1\n Sn Sn4 1 0.500000 0.000000 0.971173 1\n Sn Sn5 1 0.000000 0.000000 0.528827 1\n Sn Sn6 1 0.000000 0.500000 0.592803 1\n Sn Sn7 1 0.500000 0.500000 0.655804 1\n Sn Sn8 1 0.500000 0.000000 0.718715 1\n", "surface_energy": 0.8839868370889485, "surface_energy_EV_PER_ANG2": 0.05517412120228177, "tasks": { "OUC": 1908, "slab": 1999 } }, { "area_fraction": 0.2801965489049701, "initial_structure": "# generated using pymatgen\ndata_Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.65204800\n_cell_length_b 10.51869367\n_cell_length_c 37.92275203\n_cell_angle_alpha 93.17687221\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn\n_chemical_formula_sum Sn36\n_cell_volume 2649.40955271\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.000000 0.986112 0.347222 1\n Sn Sn2 1 0.000000 0.819445 0.513889 1\n Sn Sn3 1 0.000000 0.652778 0.680556 1\n Sn Sn4 1 0.000000 0.374999 0.291667 1\n Sn Sn5 1 0.000000 0.208333 0.458333 1\n Sn Sn6 1 0.000000 0.041666 0.625000 1\n Sn Sn7 1 0.000000 0.263889 0.736111 1\n Sn Sn8 1 0.000000 0.597222 0.402778 1\n Sn Sn9 1 0.000000 0.430556 0.569444 1\n Sn Sn10 1 0.250000 0.791666 0.375000 1\n Sn Sn11 1 0.250000 0.624999 0.541667 1\n Sn Sn12 1 0.250000 0.458333 0.708333 1\n Sn Sn13 1 0.250000 0.180556 0.319444 1\n Sn Sn14 1 0.250000 0.013889 0.486111 1\n Sn Sn15 1 0.250000 0.847222 0.652778 1\n Sn Sn16 1 0.250000 0.569445 0.263889 1\n Sn Sn17 1 0.250000 0.402778 0.430556 1\n Sn Sn18 1 0.250000 0.236112 0.597222 1\n Sn Sn19 1 0.500000 0.680556 0.319444 1\n Sn Sn20 1 0.500000 0.513889 0.486111 1\n Sn Sn21 1 0.500000 0.347222 0.652778 1\n Sn Sn22 1 0.500000 0.069445 0.263889 1\n Sn Sn23 1 0.500000 0.902778 0.430556 1\n Sn Sn24 1 0.500000 0.736112 0.597222 1\n Sn Sn25 1 0.500000 0.291666 0.375000 1\n Sn Sn26 1 0.500000 0.124999 0.541667 1\n Sn Sn27 1 0.500000 0.958333 0.708333 1\n Sn Sn28 1 0.750000 0.486112 0.347222 1\n Sn Sn29 1 0.750000 0.319445 0.513889 1\n Sn Sn30 1 0.750000 0.152778 0.680556 1\n Sn Sn31 1 0.750000 0.874999 0.291667 1\n Sn Sn32 1 0.750000 0.708333 0.458333 1\n Sn Sn33 1 0.750000 0.541666 0.625000 1\n Sn Sn34 1 0.750000 0.763889 0.736111 1\n Sn Sn35 1 0.750000 0.097222 0.402778 1\n Sn Sn36 1 0.750000 0.930556 0.569444 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 0 ], "structure": "# generated using pymatgen\ndata_Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.65204800\n_cell_length_b 10.51869367\n_cell_length_c 37.92275203\n_cell_angle_alpha 93.17687221\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn\n_chemical_formula_sum Sn36\n_cell_volume 2649.40955271\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.996902 0.989526 0.343510 1\n Sn Sn2 1 0.996353 0.819378 0.513632 1\n Sn Sn3 1 0.976048 0.654938 0.684307 1\n Sn Sn4 1 0.951166 0.329601 0.284515 1\n Sn Sn5 1 0.004996 0.208542 0.457845 1\n Sn Sn6 1 0.003537 0.040180 0.625732 1\n Sn Sn7 1 0.171685 0.234084 0.714147 1\n Sn Sn8 1 0.991906 0.599245 0.401577 1\n Sn Sn9 1 0.000570 0.427302 0.570388 1\n Sn Sn10 1 0.246463 0.793152 0.374268 1\n Sn Sn11 1 0.245004 0.624790 0.542155 1\n Sn Sn12 1 0.298834 0.503731 0.715485 1\n Sn Sn13 1 0.273952 0.178396 0.315693 1\n Sn Sn14 1 0.253647 0.013956 0.486368 1\n Sn Sn15 1 0.253098 0.843808 0.656490 1\n Sn Sn16 1 0.078315 0.599250 0.285853 1\n Sn Sn17 1 0.249430 0.406032 0.429612 1\n Sn Sn18 1 0.258094 0.234089 0.598423 1\n Sn Sn19 1 0.476048 0.678396 0.315693 1\n Sn Sn20 1 0.496353 0.513956 0.486368 1\n Sn Sn21 1 0.496902 0.343808 0.656490 1\n Sn Sn22 1 0.671685 0.099250 0.285853 1\n Sn Sn23 1 0.500570 0.906032 0.429612 1\n Sn Sn24 1 0.491906 0.734089 0.598423 1\n Sn Sn25 1 0.503537 0.293152 0.374268 1\n Sn Sn26 1 0.504996 0.124790 0.542155 1\n Sn Sn27 1 0.451166 0.003731 0.715485 1\n Sn Sn28 1 0.753098 0.489526 0.343510 1\n Sn Sn29 1 0.753647 0.319378 0.513632 1\n Sn Sn30 1 0.773952 0.154938 0.684307 1\n Sn Sn31 1 0.798834 0.829601 0.284515 1\n Sn Sn32 1 0.745004 0.708542 0.457845 1\n Sn Sn33 1 0.746463 0.540180 0.625732 1\n Sn Sn34 1 0.578315 0.734084 0.714147 1\n Sn Sn35 1 0.758094 0.099245 0.401577 1\n Sn Sn36 1 0.749430 0.927302 0.570388 1\n", "surface_energy": 0.5602702834310187, "surface_energy_EV_PER_ANG2": 0.034969322196988, "tasks": { "OUC": 2636, "slab": 2725 } }, { "area_fraction": 0.3501503647144147, "initial_structure": "# generated using pymatgen\ndata_Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.70384401\n_cell_length_b 19.39189708\n_cell_length_c 30.11305842\n_cell_angle_alpha 105.36148846\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn\n_chemical_formula_sum Sn36\n_cell_volume 2648.67327055\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.000000 0.604167 0.395833 1\n Sn Sn2 1 0.000000 0.993056 0.340278 1\n Sn Sn3 1 0.000000 0.381944 0.284722 1\n Sn Sn4 1 0.500000 0.034722 0.298611 1\n Sn Sn5 1 0.500000 0.256944 0.409722 1\n Sn Sn6 1 0.500000 0.645833 0.354167 1\n Sn Sn7 1 0.500000 0.798611 0.368056 1\n Sn Sn8 1 0.500000 0.187500 0.312500 1\n Sn Sn9 1 0.500000 0.576390 0.256944 1\n Sn Sn10 1 0.000000 0.840277 0.326389 1\n Sn Sn11 1 0.000000 0.229166 0.270833 1\n Sn Sn12 1 0.000000 0.451389 0.381944 1\n Sn Sn13 1 0.000000 0.437500 0.562500 1\n Sn Sn14 1 0.000000 0.826390 0.506944 1\n Sn Sn15 1 0.000000 0.215278 0.451389 1\n Sn Sn16 1 0.500000 0.868056 0.465278 1\n Sn Sn17 1 0.500000 0.090277 0.576389 1\n Sn Sn18 1 0.500000 0.479166 0.520833 1\n Sn Sn19 1 0.500000 0.631944 0.534722 1\n Sn Sn20 1 0.500000 0.020834 0.479167 1\n Sn Sn21 1 0.500000 0.409723 0.423611 1\n Sn Sn22 1 0.000000 0.673610 0.493056 1\n Sn Sn23 1 0.000000 0.062500 0.437500 1\n Sn Sn24 1 0.000000 0.284722 0.548611 1\n Sn Sn25 1 0.000000 0.270834 0.729167 1\n Sn Sn26 1 0.000000 0.659723 0.673611 1\n Sn Sn27 1 0.000000 0.048611 0.618056 1\n Sn Sn28 1 0.500000 0.701389 0.631944 1\n Sn Sn29 1 0.500000 0.923610 0.743056 1\n Sn Sn30 1 0.500000 0.312500 0.687500 1\n Sn Sn31 1 0.500000 0.465278 0.701389 1\n Sn Sn32 1 0.500000 0.854167 0.645833 1\n Sn Sn33 1 0.500000 0.243056 0.590278 1\n Sn Sn34 1 0.000000 0.506944 0.659722 1\n Sn Sn35 1 0.000000 0.895833 0.604167 1\n Sn Sn36 1 0.000000 0.118056 0.715278 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 2 ], "structure": "# generated using pymatgen\ndata_Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.70384401\n_cell_length_b 19.39189708\n_cell_length_c 30.11305842\n_cell_angle_alpha 105.36148846\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn\n_chemical_formula_sum Sn36\n_cell_volume 2648.67327055\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.999998 0.601462 0.401247 1\n Sn Sn2 1 0.000001 0.009375 0.333514 1\n Sn Sn3 1 0.999994 0.430777 0.284085 1\n Sn Sn4 1 0.500001 0.041898 0.281785 1\n Sn Sn5 1 0.499999 0.260214 0.412873 1\n Sn Sn6 1 0.499998 0.620125 0.348405 1\n Sn Sn7 1 0.499999 0.780255 0.357115 1\n Sn Sn8 1 0.499998 0.207340 0.313884 1\n Sn Sn9 1 0.499994 0.504562 0.258509 1\n Sn Sn10 1 0.999999 0.860358 0.340949 1\n Sn Sn11 1 0.999998 0.291692 0.300186 1\n Sn Sn12 1 0.999999 0.445170 0.385296 1\n Sn Sn13 1 0.000000 0.440920 0.566580 1\n Sn Sn14 1 0.000001 0.825015 0.502014 1\n Sn Sn15 1 0.999999 0.214212 0.451830 1\n Sn Sn16 1 0.500001 0.859818 0.455601 1\n Sn Sn17 1 0.500001 0.086659 0.568953 1\n Sn Sn18 1 0.500000 0.486546 0.527336 1\n Sn Sn19 1 0.500000 0.640249 0.544492 1\n Sn Sn20 1 0.500012 0.013493 0.472606 1\n Sn Sn21 1 0.499999 0.413262 0.430985 1\n Sn Sn22 1 1.000000 0.675160 0.498086 1\n Sn Sn23 1 0.000010 0.059067 0.433305 1\n Sn Sn24 1 1.000000 0.285775 0.548084 1\n Sn Sn25 1 0.999999 0.207977 0.699716 1\n Sn Sn26 1 0.000001 0.640221 0.659558 1\n Sn Sn27 1 0.000001 0.054874 0.614713 1\n Sn Sn28 1 0.500001 0.719940 0.643012 1\n Sn Sn29 1 0.500008 0.995154 0.741521 1\n Sn Sn30 1 0.499998 0.292395 0.685990 1\n Sn Sn31 1 0.499993 0.458001 0.717997 1\n Sn Sn32 1 0.499999 0.879841 0.651604 1\n Sn Sn33 1 0.500000 0.239701 0.587009 1\n Sn Sn34 1 0.999993 0.490938 0.666357 1\n Sn Sn35 1 0.999999 0.898625 0.598841 1\n Sn Sn36 1 0.000010 0.068928 0.715958 1\n", "surface_energy": 0.5439490992276799, "surface_energy_EV_PER_ANG2": 0.03395063395682683, "tasks": { "OUC": 2880, "slab": 2910 } }, { "area_fraction": 0.14904867434669475, "initial_structure": "# generated using pymatgen\ndata_Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.14630723\n_cell_length_b 10.51683583\n_cell_length_c 27.01830199\n_cell_angle_alpha 98.95746929\n_cell_angle_beta 90.00014458\n_cell_angle_gamma 104.96314837\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn\n_chemical_formula_sum Sn36\n_cell_volume 2207.02663472\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.233333 0.616667 0.383333 1\n Sn Sn2 1 0.500000 0.416667 0.250000 1\n Sn Sn3 1 0.366667 0.016667 0.316667 1\n Sn Sn4 1 0.816667 0.366667 0.216667 1\n Sn Sn5 1 0.683333 0.966667 0.283333 1\n Sn Sn6 1 0.550000 0.566667 0.350000 1\n Sn Sn7 1 0.933333 0.216667 0.283333 1\n Sn Sn8 1 0.800000 0.816667 0.350000 1\n Sn Sn9 1 0.066667 0.616667 0.216667 1\n Sn Sn10 1 0.250000 0.166667 0.250000 1\n Sn Sn11 1 0.116667 0.766667 0.316667 1\n Sn Sn12 1 0.983333 0.366667 0.383333 1\n Sn Sn13 1 0.833333 0.416667 0.583333 1\n Sn Sn14 1 0.100000 0.216667 0.450000 1\n Sn Sn15 1 0.966667 0.816667 0.516667 1\n Sn Sn16 1 0.416667 0.166667 0.416667 1\n Sn Sn17 1 0.283333 0.766667 0.483333 1\n Sn Sn18 1 0.150000 0.366667 0.550000 1\n Sn Sn19 1 0.533333 0.016667 0.483333 1\n Sn Sn20 1 0.400000 0.616667 0.550000 1\n Sn Sn21 1 0.666667 0.416667 0.416667 1\n Sn Sn22 1 0.850000 0.966667 0.450000 1\n Sn Sn23 1 0.716667 0.566667 0.516667 1\n Sn Sn24 1 0.583333 0.166667 0.583333 1\n Sn Sn25 1 0.433333 0.216667 0.783333 1\n Sn Sn26 1 0.700000 0.016667 0.650000 1\n Sn Sn27 1 0.566667 0.616667 0.716667 1\n Sn Sn28 1 0.016667 0.966667 0.616667 1\n Sn Sn29 1 0.883333 0.566667 0.683333 1\n Sn Sn30 1 0.750000 0.166667 0.750000 1\n Sn Sn31 1 0.133333 0.816667 0.683333 1\n Sn Sn32 1 0.000000 0.416667 0.750000 1\n Sn Sn33 1 0.266667 0.216667 0.616667 1\n Sn Sn34 1 0.450000 0.766667 0.650000 1\n Sn Sn35 1 0.316667 0.366667 0.716667 1\n Sn Sn36 1 0.183333 0.966667 0.783333 1\n", "is_reconstructed": false, "miller_index": [ 3, 2, 1 ], "structure": "# generated using pymatgen\ndata_Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.14630723\n_cell_length_b 10.51683583\n_cell_length_c 27.01830199\n_cell_angle_alpha 98.95746929\n_cell_angle_beta 90.00014458\n_cell_angle_gamma 104.96314837\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn\n_chemical_formula_sum Sn36\n_cell_volume 2207.02663472\n_cell_formula_units_Z 36\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.232440 0.618269 0.385143 1\n Sn Sn2 1 0.458794 0.448287 0.244108 1\n Sn Sn3 1 0.376149 0.004644 0.313794 1\n Sn Sn4 1 0.830796 0.432491 0.243753 1\n Sn Sn5 1 0.666047 0.933182 0.261074 1\n Sn Sn6 1 0.548741 0.566777 0.349689 1\n Sn Sn7 1 0.897026 0.205520 0.284802 1\n Sn Sn8 1 0.789900 0.822255 0.343263 1\n Sn Sn9 1 0.159085 0.594133 0.217406 1\n Sn Sn10 1 0.253080 0.207296 0.274982 1\n Sn Sn11 1 0.106660 0.754578 0.313914 1\n Sn Sn12 1 0.983032 0.365916 0.384428 1\n Sn Sn13 1 0.834845 0.420794 0.585306 1\n Sn Sn14 1 0.100398 0.213737 0.450229 1\n Sn Sn15 1 0.964470 0.816304 0.514581 1\n Sn Sn16 1 0.415155 0.162540 0.414694 1\n Sn Sn17 1 0.285530 0.767030 0.485419 1\n Sn Sn18 1 0.149602 0.369597 0.549771 1\n Sn Sn19 1 0.536008 0.015890 0.482760 1\n Sn Sn20 1 0.401766 0.621786 0.554114 1\n Sn Sn21 1 0.663216 0.415762 0.416971 1\n Sn Sn22 1 0.848234 0.961548 0.445886 1\n Sn Sn23 1 0.713992 0.567444 0.517240 1\n Sn Sn24 1 0.586784 0.167572 0.583029 1\n Sn Sn25 1 0.419204 0.150843 0.756247 1\n Sn Sn26 1 0.701259 0.016557 0.650311 1\n Sn Sn27 1 0.583953 0.650152 0.738926 1\n Sn Sn28 1 0.017560 0.965065 0.614857 1\n Sn Sn29 1 0.873851 0.578690 0.686206 1\n Sn Sn30 1 0.791206 0.135047 0.755892 1\n Sn Sn31 1 0.143340 0.828756 0.686086 1\n Sn Sn32 1 0.996920 0.376038 0.725018 1\n Sn Sn33 1 0.266968 0.217418 0.615572 1\n Sn Sn34 1 0.460100 0.761079 0.656737 1\n Sn Sn35 1 0.352974 0.377814 0.715198 1\n Sn Sn36 1 0.090915 0.989201 0.782594 1\n", "surface_energy": 0.5606461883469573, "surface_energy_EV_PER_ANG2": 0.0349927843375113, "tasks": { "OUC": 2873, "slab": 2891 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.70384543\n_cell_length_b 10.51834677\n_cell_length_c 36.73826862\n_cell_angle_alpha 86.71681894\n_cell_angle_beta 86.32950963\n_cell_angle_gamma 77.07931934\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn\n_chemical_formula_sum Sn24\n_cell_volume 1766.30545506\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.666666 0.390624 0.276042 1\n Sn Sn2 1 0.333334 0.015626 0.317708 1\n Sn Sn3 1 0.000000 0.515625 0.484375 1\n Sn Sn4 1 0.000000 0.640625 0.359375 1\n Sn Sn5 1 0.666666 0.265624 0.401042 1\n Sn Sn6 1 0.333334 0.890626 0.442708 1\n Sn Sn7 1 0.916666 0.734374 0.432292 1\n Sn Sn8 1 0.583334 0.359376 0.473958 1\n Sn Sn9 1 0.250000 0.109375 0.390625 1\n Sn Sn10 1 0.250000 0.234375 0.265625 1\n Sn Sn11 1 0.916666 0.859374 0.307292 1\n Sn Sn12 1 0.583334 0.484376 0.348958 1\n Sn Sn13 1 0.666666 0.140624 0.526042 1\n Sn Sn14 1 0.333334 0.765626 0.567708 1\n Sn Sn15 1 0.000000 0.265625 0.734375 1\n Sn Sn16 1 0.000000 0.390625 0.609375 1\n Sn Sn17 1 0.666666 0.015624 0.651042 1\n Sn Sn18 1 0.333334 0.640626 0.692708 1\n Sn Sn19 1 0.916666 0.484374 0.682292 1\n Sn Sn20 1 0.583334 0.109376 0.723958 1\n Sn Sn21 1 0.250000 0.859375 0.640625 1\n Sn Sn22 1 0.250000 0.984375 0.515625 1\n Sn Sn23 1 0.916666 0.609374 0.557292 1\n Sn Sn24 1 0.583334 0.234376 0.598958 1\n", "is_reconstructed": false, "miller_index": [ 3, 3, 1 ], "structure": "# generated using pymatgen\ndata_Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.70384543\n_cell_length_b 10.51834677\n_cell_length_c 36.73826862\n_cell_angle_alpha 86.71681894\n_cell_angle_beta 86.32950963\n_cell_angle_gamma 77.07931934\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn\n_chemical_formula_sum Sn24\n_cell_volume 1766.30545506\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.692879 0.324225 0.291130 1\n Sn Sn2 1 0.329534 0.027150 0.313584 1\n Sn Sn3 1 0.000065 0.516996 0.482952 1\n Sn Sn4 1 0.992620 0.657799 0.357172 1\n Sn Sn5 1 0.666465 0.266444 0.400600 1\n Sn Sn6 1 0.330589 0.895479 0.442943 1\n Sn Sn7 1 0.914290 0.739449 0.431974 1\n Sn Sn8 1 0.583656 0.358829 0.474120 1\n Sn Sn9 1 0.251000 0.108938 0.389224 1\n Sn Sn10 1 0.258130 0.230574 0.254473 1\n Sn Sn11 1 0.916893 0.865331 0.300847 1\n Sn Sn12 1 0.577648 0.493922 0.351086 1\n Sn Sn13 1 0.666334 0.141080 0.525881 1\n Sn Sn14 1 0.335699 0.760486 0.568038 1\n Sn Sn15 1 0.991949 0.269478 0.745519 1\n Sn Sn16 1 0.998977 0.391084 0.610779 1\n Sn Sn17 1 0.672330 0.006151 0.648894 1\n Sn Sn18 1 0.333066 0.634748 0.699148 1\n Sn Sn19 1 0.920442 0.472927 0.686411 1\n Sn Sn20 1 0.557267 0.175606 0.708904 1\n Sn Sn21 1 0.257370 0.842260 0.642817 1\n Sn Sn22 1 0.249917 0.982931 0.517059 1\n Sn Sn23 1 0.919395 0.604479 0.557060 1\n Sn Sn24 1 0.583484 0.233633 0.599384 1\n", "surface_energy": 0.6120122529356092, "surface_energy_EV_PER_ANG2": 0.038198802068082266, "tasks": { "OUC": 2805, "slab": 2820 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.70337025\n_cell_length_b 8.14634439\n_cell_length_c 24.43727306\n_cell_angle_alpha 80.40931224\n_cell_angle_beta 84.47767863\n_cell_angle_gamma 73.22106550\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn\n_chemical_formula_sum Sn12\n_cell_volume 882.778076419\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.510417 0.489583 0.489583 1\n Sn Sn2 1 0.010417 0.656250 0.322917 1\n Sn Sn3 1 0.260417 0.072917 0.406250 1\n Sn Sn4 1 0.572917 0.593750 0.260417 1\n Sn Sn5 1 0.822917 0.010417 0.343750 1\n Sn Sn6 1 0.072917 0.427083 0.427083 1\n Sn Sn7 1 0.260417 0.739583 0.739583 1\n Sn Sn8 1 0.760417 0.906250 0.572917 1\n Sn Sn9 1 0.010417 0.322917 0.656250 1\n Sn Sn10 1 0.322917 0.843750 0.510417 1\n Sn Sn11 1 0.572917 0.260417 0.593750 1\n Sn Sn12 1 0.822917 0.677083 0.677083 1\n", "is_reconstructed": false, "miller_index": [ 3, 1, 1 ], "structure": "# generated using pymatgen\ndata_Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.70337025\n_cell_length_b 8.14634439\n_cell_length_c 24.43727306\n_cell_angle_alpha 80.40931224\n_cell_angle_beta 84.47767863\n_cell_angle_gamma 73.22106550\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn\n_chemical_formula_sum Sn12\n_cell_volume 882.778076419\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.509693 0.490729 0.489884 1\n Sn Sn2 1 0.008825 0.670721 0.311629 1\n Sn Sn3 1 0.259903 0.074449 0.405745 1\n Sn Sn4 1 0.619022 0.444633 0.317324 1\n Sn Sn5 1 0.808161 0.047521 0.336157 1\n Sn Sn6 1 0.070450 0.435677 0.423423 1\n Sn Sn7 1 0.214312 0.888700 0.682676 1\n Sn Sn8 1 0.762884 0.897656 0.576577 1\n Sn Sn9 1 0.025173 0.285813 0.663843 1\n Sn Sn10 1 0.323641 0.842604 0.510116 1\n Sn Sn11 1 0.573431 0.258885 0.594255 1\n Sn Sn12 1 0.824509 0.662612 0.688371 1\n", "surface_energy": 0.5893199833888858, "surface_energy_EV_PER_ANG2": 0.03678246193970569, "tasks": { "OUC": 2871, "slab": 2878 } }, { "area_fraction": 0.0, "initial_structure": "# generated using pymatgen\ndata_Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.70590452\n_cell_length_b 4.70590452\n_cell_length_c 34.56106122\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn\n_chemical_formula_sum Sn12\n_cell_volume 662.832698011\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.333334 0.666668 0.236107 1\n Sn Sn2 1 0.000000 0.000000 0.458329 1\n Sn Sn3 1 0.666666 0.333332 0.347218 1\n Sn Sn4 1 0.666666 0.333332 0.430560 1\n Sn Sn5 1 0.333334 0.666668 0.319449 1\n Sn Sn6 1 0.000000 0.000000 0.208338 1\n Sn Sn7 1 0.333334 0.666668 0.569440 1\n Sn Sn8 1 0.000000 0.000000 0.791662 1\n Sn Sn9 1 0.666666 0.333332 0.680551 1\n Sn Sn10 1 0.666666 0.333332 0.763893 1\n Sn Sn11 1 0.333334 0.666668 0.652782 1\n Sn Sn12 1 0.000000 0.000000 0.541671 1\n", "is_reconstructed": false, "miller_index": [ 1, 1, 1 ], "structure": "# generated using pymatgen\ndata_Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.70590452\n_cell_length_b 4.70590452\n_cell_length_c 34.56106122\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn\n_chemical_formula_sum Sn12\n_cell_volume 662.832698011\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.333334 0.666668 0.234501 1\n Sn Sn2 1 0.000000 0.000000 0.458189 1\n Sn Sn3 1 0.666666 0.333332 0.346675 1\n Sn Sn4 1 0.666666 0.333332 0.430405 1\n Sn Sn5 1 0.333334 0.666668 0.318912 1\n Sn Sn6 1 0.000000 0.000000 0.207161 1\n Sn Sn7 1 0.333334 0.666668 0.569595 1\n Sn Sn8 1 0.000000 0.000000 0.792839 1\n Sn Sn9 1 0.666666 0.333332 0.681088 1\n Sn Sn10 1 0.666666 0.333332 0.765499 1\n Sn Sn11 1 0.333334 0.666668 0.653325 1\n Sn Sn12 1 0.000000 0.000000 0.541811 1\n", "surface_energy": 0.6534649405991971, "surface_energy_EV_PER_ANG2": 0.04078607544971181, "tasks": { "OUC": 2066, "slab": 2194 } } ], "weighted_surface_energy": 0.5537392025889225, "weighted_surface_energy_EV_PER_ANG2": 0.03456168417474055 } ]