Data from: Surface energies of elemental crystals

Tran R, Xu Z, Radhakrishnan B, Winston D, Sun W, Persson KA, Ong SP

Date Published: September 8, 2016

DOI: http://dx.doi.org/10.5061/dryad.f2n6f

 

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Title Surface Energies of Elemental Crystals
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Description This file contains the surface energies and related properties of elemental crystals computed using density functional theory calculations. DFT calculations were performed using Vienna Ab initio Simulation Package (VASP) and analysis performed using Python Materials Genomics (pymatgen) package.
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Title Inputs/Outputs of each Surface Calculation run in VASP
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Description For the convenience of the readers, we have included the relevant inputs of each surface calculation run using the Vienna Ab intio Simulation Package (VASP). The relevant outputs generated from these calculations have also been included in this file.
Download surfaces_vasp_details.json (178.8 Mb)
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When using this data, please cite the original publication:

Tran R, Xu Z, Radhakrishnan B, Winston D, Sun W, Persson KA, Ong SP (2016) Surface energies of elemental crystals. Scientific Data 3: 160080. http://dx.doi.org/10.1038/sdata.2016.80

Additionally, please cite the Dryad data package:

Tran R, Xu Z, Radhakrishnan B, Winston D, Sun W, Persson KA, Ong SP (2016) Data from: Surface energies of elemental crystals. Dryad Digital Repository. http://dx.doi.org/10.5061/dryad.f2n6f
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