Fig. 3: Structural characteristic of PS₄ polyanion rotations during the whole 1μs MLMD simulations for Li₇P₃S₁₁ at 300 K.

Angle θ and φ evolutions of the four P-S bonds in a, b 5#, c, d 6#, e, f 7#, and g, h 8# [PS₄]³⁻ tetrahedra, respectively. Here, two adjacent data points with a time interval of 5 ps.