Molecular dynamics simulations of cubic LLZO at 700 K

Classical molecular dynamics were run using the metalwalls code [doi:10.21105/joss.02373]. We used the DIPPIM polarisable ion force field, as parameterised by Burbano et al. [doi:10.1103/physrevlett.116.135901], due to its proven accuracy in accounting for the effect of ion polarisability on diffusion [doi:10.1088/0953-8984/5/17/004, doi:10.1103/physrevlett.116.135901]. We simulated the cubic phase of LLZO in NVT ensemble at a temperature of 700 K. Simulations were run for 6 ns with a 2 fs timestep. To control temperature, we used a Nosé-Hoover thermostat, with a relaxation time of 121 fs (5000 $\hbar / E_{h}$) [doi:10.1063/1.447334, doi:10.1103/physreva.31.1695, doi:10.1063/1.463940]. Simulations were performed using 2 × 2 × 2 supercells with 1536 atoms following the same protocol as in [doi:10.1103/physrevlett.116.135901].