The bulk 75Li 2 S-25P 2 S 5 glass structure was prepared via a melt-quenching method using CMD, as illustrated in Fig. . Approximately 1400 PS 4 3units and 4200 Li + ionscorresponding to the composition of 75Li 2 S-25P 2 S 5 glass-were randomly placed in a cubic cell. The cell length was determined based on experimentally reported densities (1.88 g/cm 3 at 300 K). The structure was completely melted at 3000 K for 200 ps in the NVT ensemble, preserving P-S bonds in PS 4 3 -.