Interstitially doped with S at ~5.0%; supercell [2, 2, 2]; dopant atoms = 3
MnFe6Si (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -536.0711 eV; energy change = -55.6215 eV; symmetry: P1 → Pm