Table 1.

Cell parameters for bulk ${\mathrm{Bi}}_2{\mathrm{Se}}_3$: the lateral lattice constant $a_{\mathrm{BS}}$ of the hexagonal cell, the cell height $c_{\mathrm{BS}}$, the cell volume V, the Wyckoff position parameters of the trigonal cell u and v, the inter-layer distance $d_{\mathrm{BS}}$, and the layer thickness $w_{\mathrm{BS}}$. The experimental reference is taken from [26]. The calculations include spin-orbit coupling and van der Waals interactions (DFT-D2) during relaxation. The deviation of the calculations from the experiment is given as percentage.

	${\mathit{a}}_{\mathbf{BS}}$ [Å]	${\mathit{c}}_{\mathbf{BS}}$ [Å]	V [Å3]	u	v	${\mathit{d}}_{\mathbf{BS}}$ [Å]	${\mathit{w}}_{\mathbf{BS}}$ [Å]
Experiment	4.143	28.636	425.67	0.4008	0.2117	2.579	6.966
Calculation	4.13	28.73	425.26	0.4000	0.2111	2.56	7.02
Deviation	0.22%	−0.34%	−0.55%	0.19%	0.26%	0.89%	−0.79%