Table 1. Comparison of Calculated Activation Energy and Li Conductivity of Selected gc-LPS Phases (i.e., gc-Li₃₈P₂₄S₇₉, gc-Li₄₂P₁₆S₆₁, Li₇P₃S₁₁, and β-Li₃PS₄) with Experimental Measurements.

			activation energy (eV)			ionic cond. RT (mS cm–1)
x	formula	moiety	our AIMD	ref. AIMD	exp.	our AIMD	ref. AIMD	exp.
0.613	gc-Li38P24S79	P2S74–, PS43–	0.282	N/A	N/A	3.45	N/A	N/A
0.7	Li7P3S11	P2S74–, PS43–	0.189	0.18955	0.18711	46.9	5721	3.211,12
				0.18721	0.12412		72.1654	4.118
				0.1754	0.14518			5.219
				0.3840	0.17620			1720
					0.18–0.20921			1.3–11.621
					0.29–0.42522			0.022–8.622
					0.289–0.40123			0.05–423
					0.45124
0.724	gc-Li42P16S61	PS43–	0.208	N/A	N/A	33.1	N/A	N/A
0.75	β-Li3PS4	PS43–	0.236	0.1, 0.3561	0.4927	14.3	4.3557	0.228
				0.2340	0.35228		7,41 1941	0.1632
				0.3544	0.1631			0.2824
				0.22, 0.2541	0.35632
					0.39924