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
From Matra Genoa
Supercell 3x3x3 of Fe6Ni2B (Space group: I4/mmm, 864 symmetry operations)
Phase diagram of Fe6Ni2B; e_above_hull: 0.193286 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -0.61 THz