FeBiS (auto-selected space group: P6mm #183)

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -116.6146 eV; energy change = -30.8490 eV; symmetry: P4/mmm → P1

Crystal from description (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)

Crystal from description (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2)

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.05 THz

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -2.46 THz

Phase diagram of MnFe6Bi; eabovehull: 0.392019 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -120.9075 eV; energy change = -5.3126 eV; symmetry: P6_3/mcm → C2/m

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -120.9063 eV; energy change = -5.3118 eV; symmetry: P6_3/mcm → C2/m

Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -116.0608 eV; energy change = -0.4659 eV; symmetry: P63/mcm → P63/mcm

Fe12Mn2Bi2 (auto-selected space group: P6_3/mcm #193)

Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -44.6110 eV; energy change = -0.0702 eV; symmetry: P-6m2 → P-6m2

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -49.8343 eV; energy change = -5.2936 eV; symmetry: P-6m2 → P-6m2

Fe6BiNiS (auto-selected space group: P-6m2 #187)

Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -184.6118 eV; energy change = -0.0207 eV; symmetry: Amm2 → Amm2

Fe4BiNiS (requested SG: P6mm #183, calculated SG: P1 #1, optimized: 15 steps)

Fe4BiNiS (space group: P6mm #183)

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -35.3805 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm

Fe4BiS (requested SG: P4/mmm #123, calculated SG: Pmm2 #25, optimized: 6 steps)