Table 1.

Calculated lattice parameters of β-CuSCN in comparison with experiment and previous density functional theory (DFT) data.

	Exp.	GGA + D3	GGA	GGA + D2	HSE06	GGA
Reference	[53]	This Work	[36]	[54]	[54]	[55]
a (Å)	3.850	3.828	3.781	3.832	3.960	3.857
c (Å)	10.938	10.970	10.987	11.023	11.055	10.979
c/a	2.841	2.865	2.906	2.876	2.791	2.847

GGA—Generalized Gradient Approximation.