@mmoderwell

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

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -89.2616 eV; energy change = -2.9985 eV; symmetry: Imm2 → Cm

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -186.6587 eV; energy change = -0.5303 eV; symmetry: Cm → Cm

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -37.1929 eV; energy change = -0.0931 eV; symmetry: P4/mmm → P4/mmm

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