Table 2. Total (N_tot) and partial (N_Ge, N_Sb, N_Te) coordination numbers in liquid Ge₂Sb₂Te₅ at different temperatures, extracted from the vdW-DF2 AIMD trajectories.

Temperature	Species	Ntot	NGe	NSb	NTe
T = 852 K	Ge	4.33	0.31 (3.16)	0.45 (3.26)	3.57 (3.50)
	Sb	4.13	0.45 (3.26)	0.59 (3.48)	3.09 (3.50)
	Te	3.49	1.43 (3.50)	1.23 (3.50)	0.83 (3.50)
T = 925 K	Ge	4.32	0.36 (3.05)	0.37 (3.24)	3.59 (3.50)
	Sb	4.17	0.37 (3.24)	0.86 (3.50)	2.94 (3.50)
	Te	3.57	1.43 (3.50)	1.18 (3.50)	0.96 (3.50)
T = 1024 K	Ge	4.36	0.33 (3.05)	0.48 (3.30)	3.55 (3.50)
	Sb	4.23	0.48 (3.30)	0.82 (3.50)	2.93 (3.50)
	Te	3.66	1.42 (3.50)	1.17 (3.50)	1.06 (3.50)
T = 1250 K	Ge	4.50	0.44 (3.13)	0.67 (3.35)	3.38 (3.50)
	Sb	4.33	0.67 (3.35)	0.84 (3.50)	2.82 (3.50)
	Te	3.78	1.35 (3.50)	1.13 (3.50)	1.30 (3.50)

The coordination numbers are calculated by integrating the partial g_ij(r) shown in Figs 2 and S1–3, up to cutoffs corresponding to their first minimum. If g_ij(r) does not display any minimum up to 3.5 Å (e.g. g_TeTe(r)), the cutoff is set to this value. The cutoff values are listed in brackets.