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. 2024 Nov 29;10(1):274. doi: 10.1038/s41524-024-01464-7

Table 3.

Mesh of explicitly computed volumes, V (per atom), and temperatures, T, that are used for obtaining the free energy surface

Solid
LDA	V (Å³)	13.9, 14.19, 14.47, 14.75, 15.04
	a (Å)	3.03, 3.05, 3.07, 3.09, 3.11
	T(K)	2300, 2400, 2500, 2600, 2700, 2800

Liquid
GGA-PBE	V (Å³)	15.04, 15.33, 15.63, 15.93, 16.23
	a (Å)	3.11, 3.13, 3.15, 3.17, 3.19
	T(K)	2200, 2400, 2600, 2800
	V (Å³)	14.47, 14.75, 15.04, 15.33, 15.63
LDA	a (Å)	3.07, 3.09, 3.11, 3.13, 3.15
LDA	T(K)	2300, 2400, 2500, 2600, 2700, 2800

The volumes are additionally expressed in terms of a corresponding bcc lattice constant, a = (2V)^1/3.