. 2020 Mar 30;25(7):1584. doi: 10.3390/molecules25071584

Table 6.

Results of CASTEP calculations for Form I and Form IV at 0 GPa.

Initial Structure		a [Å]	b [Å]	c [Å]	V [Å³]	Space Group	E [eV]	F [eV]
Form I	Experimental (at 0 GPa)	5.565	5.565	4.684	145.06	P 4̅2₁m
	GGA PBESOL	5.559	5.559	4.629	143.04	P 4̅2₁m	−2422.631	−2419.464
	GGA PBE TS	5.567	5.567	4.709	145.92	P 4̅2₁m	−2430.001	−2426.788
	GGA WC	5.615	5.615	4.822	152.06	P 4̅2₁m	−2427.257	−2424.099
Form IV	Experimental (at 3.10 GPa)	3.414	7.360	4.606	115.74	P2₁2₁2₁
	GGA PBESOL	5.635	5.505	4.632	143.68	P 4̅2₁m	−2 422.631	−2419.469
	GGA PBE TS	5.303	5.806	4.709	144.97	P 4̅2₁m	−2429.999	−2426.804
	GGA WC	5.606	5.631	4.629	146.13	P 4̅2₁m	−2427.257	−2424.097