Ni50Mn30Cu20 (requested SG: P4/mbm #127, calculated SG: Pm #6, optimized: 400 steps, cell relaxed (isotropic))

Fe70Ni20Mn10 (requested SG: C2 #5, calculated SG: P1 #1, optimized: 400 steps, cell relaxed (isotropic))

Fe70Ni20Mn10 (requested SG: Pccm #49, calculated SG: P1 #1, optimized: 400 steps, cell relaxed (isotropic))

Fe70Ni20Mn10 (requested space group: P1 #1, optimized: 400 steps, cell relaxed (isotropic))

Fe70Ni20Mn10 (requested SG: Pm-3m #221, calculated SG: P1 #1, optimized: 393 steps, cell relaxed (isotropic))

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -77.9096 eV; energy change = -6.9053 eV; symmetry: P6/mmm → P1

Fe8Bi2B (space group: P6/mmm #191, crystal system: hexagonal, point group: 6/mmm)

Phase diagram of Fe5BiB; eabovehull: 0.437174 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -2.74 THz

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -50.6538 eV; energy change = -0.8670 eV; symmetry: P4/mmm → P4/mmm

Fe5BiB (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 = -51.7544 eV; energy change = -0.6600 eV; symmetry: P4/mmm → P4/mmm

Fe4CoNiPt (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)

Phase diagram of Fe6BiS; eabovehull: 0.473180 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -3.15 THz

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -55.8778 eV; energy change = 0.0000 eV; symmetry: Pmmm → Pmmm

Fe6BiS (auto-selected SG: P222 #16, calculated SG: Pmmm #47, optimized: 54 steps, cell relaxed (isotropic))

8 generated crystal structures with magnetic density 0.13, HHI score 0.1

Phase diagram of MnFe2BiN; eabovehull: 0.329925 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -1.68 THz