“…LDA+U calculations, as it is implemented in the Cambridge Serial Total Energy Package (CASTEP) code [33], were carried out on a tetragonal structure with space group I4/m (No. 87), which has been reported from experimental and theoretical works [8,9,14,15,34]. The I4/m tetragonal structure has Z=2, with Wyckoff atoms positions as follows (figure 1): Sr, 4d (1/2, 0, 1/4); Fe, 2a (0, 0, 0); Nb, 2b (0, 0, 1/2); O1, 8 h (x, y, 0); O2, 4e (0, 0, z).…”