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Simulation trajectories from ab-initio molecular dynamics of 4x4x4 super cell of Li3OCl with 4 Li concentrations

Cite this dataset

Adelstein, Nicole (2021). Simulation trajectories from ab-initio molecular dynamics of 4x4x4 super cell of Li3OCl with 4 Li concentrations [Dataset]. Dryad.


Lithium-rich oxychloride antiperovskites are promising solid electrolytes for enabling next-generation batteries. Here, we report a comprehensive study varying Li+ concentrations in Li3OCl using ab-initio molecular dynamics simulations. The simulations accurately capture the complex interactions between Li+ vacancies (V'Li), the dominant mobile species in Li3OCl. The V'Li polarize and distort the host lattice, inducing additional non-vacancy mediated diffusion mechanisms and correlated diffusion events that reduce the activation energy barrier at concentrations as low as 1.5% V'Li. Our analyses of discretized diffusion events Li in both space and time illustrate the critical interplay between correlated dynamics, polarization, and local distortion in promoting ionic conductivity in Li3OCl.


The simulation trajectories were generated from VASP simulations of a Li3OCl 4x4x4 supercell at four Li vacancy concentrations and 5 temperatures for each concentration (1100 K - 1500K). 

The XDATCARs from the VASP simulations were unwrapped and the trajectories are provided in xyz file format. 

The entire trajectory is provided, including the equilibration steps.

Usage notes

Twenty Li3OCl trajectories in the xyz file format (ASCII) can be downloaded. These ab-initio molecular dynamics simulations were performed on a 4x4x4 supercell of Li3OCl, as descrbied in the manuscript that presents this data. The lattice vector was the same for each simulation: a=16.08, b=16.08, c=16.08 Angstroms. 

The trajectories can be visualized with a variety of software packages, including vmd, ase gui, ovito, and vesta.

The simulations showed the effect of increased vacancy concentration on the diffusion mechanism.  Four different vacancy concentrations were simulated: out of 192 Li atoms 1, 2, 3, and 4 vacancies were created by removing Li+.  Five different temperatures were simulated at each concentration.

The tar.gz files are organized based on vacancy concentration and are labled 1vac, 2vac, 3vac, and 4vac.  Five simualtions at the various temperatures are contained in the tar.gz file, organized into subdirectories. Each simulation has the same filename - The entire trajectory is provided, including equilibration steps.  


National Science Foundation, Award: DMR180033

National Science Foundation, Award: DMR-1710630

United States Department of Energy, Award: DE-AC52-07NA27344