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

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.

Methods
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.