Table 2.

Equilibrium lattice parameters of CZTS corresponding to the minimal total energy (under biaxial strain).

		$\mathit{a}=\mathit{b}\left(\mathrm{\AA }\right)$	Et (Ry)	$\mathit{c}={\mathit{c}}_0\left(\mathrm{\AA }\right)$
Pure	0%	5.49	-25764.36	10.98
Dilatation	2%	5.60	-25764.33	10.98
	4%	5.70	-25764.30	10.98
	6%	5.81	-25764.28	10.98
Compression	-2%	5.38	-25764.33	10.98
	-4%	5.27	-25764.30	10.98
	-6%	5.16	-25764.28	10.98