Combining our observations from site-projection analysis and time-averaged particle densities suggest that, by using MLMD, we observe a similar diffusion mechanism to the one described by Mulliner et al. using nonequilibrium MD . They proposed that Li + ions were able to leave their Li(2) sites, creating vacancies in the conduction layer, to form Li 2 pairs. Two dimer configurations were suggested, one formed with an ion at another Li(2) site (vertical dimer) and another with an ion located at a Li(1) site (horizontal dimer). Previous studies using AIMD and classical MD suggested that Li + forms V Li(2) -I Li(1) Frenkel pairs. In , V Li(2) -I Li Frenkel pairs were also observed. The observations listed here are consistent with the Frenkel pairs that emerge in our trajectories (Figure (b)), highlighting MLMD as a method of choice to study ionic conductors.