Supercell 3x3x3 of Fe6Ni2B (Space group: I4/mmm, 864 symmetry operations)
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -136.7751 eV; energy change = -4.1985 eV; symmetry: I4/mmm → I4/mmm