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, Lengths are in Å, angles in degrees, volumes in Å 3. Average NPT MD (300 K, 1 bar) values at equilibrium for classical calculations, cell optimization for DFT

, Supercell with respect to the orthorhombic cell built from the trigonal unit cell according to a * = a-b and b * = a + b

, in %; cf. Eq, issue.1