“…In general, within a tolerance of 0.01 Å, the orthorhombic cell can be reduced to a cubic cell having the Pm3m symmetry with a unit cell parameter a =3.73 Å at room temperature [44][45][46]. We performed calculations for both PM forms of the crystal structures Pnma and Pm3m as well as for the G-AFM phase [44], which was found to be the ground-state phase at low temperatures (T N =120 K) [38,45]. To speed up calculations for the magnetically ordered phase, the cubic Fm3m crystal structure was used.…”