Phase diagram of Fe; eabovehull: 0.131218 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -944.8571 eV; energy change = -1878.3887 eV; symmetry: P1 → P1

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -249.0482 eV; energy change = -30.2554 eV; symmetry: P1 → Pmma

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -181.1428 eV; energy change = -894.4227 eV; symmetry: P1 → P1

Phase diagram of Nd15Fe89; eabovehull: 0.159609 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -805.2385 eV; energy change = -3169.2094 eV; symmetry: P1 → P1

Phase diagram of Mn16Al23; eabovehull: 0.133221 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -237.7819 eV; energy change = -154.9060 eV; symmetry: P1 → P1

Phase diagram of Ba12Fe112O223; eabovehull: 0.346542 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -2108.4685 eV; energy change = -3354.3147 eV; symmetry: P1 → P1

Mn3Ga (space group: I4/mmm #139, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Mn3Ga)

Supercell 2x2x2 of Bi2Se3 (Space group: Pnma, 64 symmetry operations)

Crystal structure CIF fetched from Materials Project for mp-23164

Crystal structure CIF fetched from Materials Project for mp-7000