@mmoderwell

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -51.0846 eV; energy change = -3.9950 eV; symmetry: P4mm → P4mm

BaCaCuSrO (space group: P4mm #99, crystal system: tetragonal, point group: 4mm) (missed expected composition: BaCaCuSrO)

Phase diagram of Fe13Sb3N2; eabovehull: 0.162266 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.04 THz

Fe13Sb3N2 (requested SG: P4mm #99, calculated SG: P1 #1, optimized: 400 steps, cell relaxed (isotropic))

Phase diagram of Fe16BiN2; eabovehull: 0.305757 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.04 THz

Fe16N2Bi (requested SG: P-42m #111, calculated SG: P1 #1, optimized: 182 steps, cell relaxed (isotropic))

MatterGen generated Fe7B4W5 crystal (space group: Pm #6, crystal system: monoclinic)

MatterGen generated Fe(BW)2 crystal (space group: P2_1/m #11, crystal system: monoclinic)

MatterGen generated Fe3B5W crystal (space group: P1 #1, crystal system: triclinic)

Supercell 3x3x3 of MnFe3Co (Space group: Cm, 108 symmetry operations)

Standalone, embeddable HTML with MatterViz Trajectory viewer

Phase diagram of MnFe3Co; eabovehull: 0.224780 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -1.79 THz

Mn1Fe3Co1 (requested SG: Pm #6, calculated SG: Amm2 #38, optimized: 48 steps, cell relaxed (isotropic))

Phase diagram of MnFe3Co; eabovehull: 0.076678 eV/atom; predicted_stable: False

Crystal structure for Mn1Fe3Co1 | Space group: 8 | Atoms: 5

Supercell 3x3x3 of MnFe2CoW (Space group: P3m1, 162 symmetry operations)