Corrected Co3O4 spinel CIF generated with pymatgen Structure.from_spacegroup("Fd-3m"). Single oxygen x parameter (0.389). Min O-O distance: 2.54 Å. No overlapping atoms. Replaces the flawed P1 CIF that had 48 pairs of oxygens at ~0.32 Å.

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = 1677.7776 eV; energy change = -166.5989 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -330.3558 eV; energy change = -2184.6633 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = 1642.4712 eV; energy change = -1287.0369 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -296.1469 eV; energy change = -2089.2562 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -321.5837 eV; energy change = -2116.1571 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -365.1885 eV; energy change = -39.3694 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -320.4996 eV; energy change = -2115.0730 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -40.0318 eV; energy change = -1.1432 eV; symmetry: P4mm → P4mm

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -42.0761 eV; energy change = -1.1218 eV; symmetry: P4mm → P4mm

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -40.0382 eV; energy change = -1.2043 eV; symmetry: P4mm → P4mm

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -371.9584 eV; energy change = -46.1393 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -40.1228 eV; energy change = -0.0280 eV; symmetry: Pm-3m → Pm-3m

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -40.1201 eV; energy change = -0.0294 eV; symmetry: Pm-3m → Pm-3m

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -42.1182 eV; energy change = -0.0269 eV; symmetry: Pm-3m → Pm-3m

MLIP benchmark reference: orthorhombic halide perovskite CsPbBr3, SG 62 (Pnma), a=8.24 b=8.54 c=11.75 Å. Band gap 2.3 eV, PLQY>90%. ICSD 97847.

MLIP benchmark reference: rhombohedral multiferroic perovskite BiFeO3, SG 161 (R3c), a=5.634 c=13.879 Å. Ferroelectric TC=1103K, AFM TN=643K, μFe≈3.75 μB. ICSD 15299.

MLIP benchmark reference: rhombohedral perovskite LaAlO3, SG 167 (R-3c), hex setting a=5.364 c=13.111 Å. Band gap 5.6 eV, ε_r~24. ICSD 75718.

MLIP benchmark reference: orthorhombic perovskite CaTiO3, SG 62 (Pnma), a=5.381 b=7.645 c=5.443 Å. Band gap ~3.6 eV. ICSD 6214.

Corrected Co3O4 spinel CIF generated with pymatgen Structure.from_spacegroup("Fd-3m"). Single oxygen x parameter (0.389). Min O-O distance: 2.54 Å. No overlapping atoms. Replaces the flawed P1 CIF that had 48 pairs of oxygens at ~0.32 Å.

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = 1677.7776 eV; energy change = -166.5989 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -330.3558 eV; energy change = -2184.6633 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = 1642.4712 eV; energy change = -1287.0369 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -296.1469 eV; energy change = -2089.2562 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -321.5837 eV; energy change = -2116.1571 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -365.1885 eV; energy change = -39.3694 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -320.4996 eV; energy change = -2115.0730 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -40.0318 eV; energy change = -1.1432 eV; symmetry: P4mm → P4mm

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -42.0761 eV; energy change = -1.1218 eV; symmetry: P4mm → P4mm

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -40.0382 eV; energy change = -1.2043 eV; symmetry: P4mm → P4mm

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -371.9584 eV; energy change = -46.1393 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -40.1228 eV; energy change = -0.0280 eV; symmetry: Pm-3m → Pm-3m

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -40.1201 eV; energy change = -0.0294 eV; symmetry: Pm-3m → Pm-3m

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -42.1182 eV; energy change = -0.0269 eV; symmetry: Pm-3m → Pm-3m

MLIP benchmark reference: orthorhombic halide perovskite CsPbBr3, SG 62 (Pnma), a=8.24 b=8.54 c=11.75 Å. Band gap 2.3 eV, PLQY>90%. ICSD 97847.

MLIP benchmark reference: rhombohedral multiferroic perovskite BiFeO3, SG 161 (R3c), a=5.634 c=13.879 Å. Ferroelectric TC=1103K, AFM TN=643K, μFe≈3.75 μB. ICSD 15299.

MLIP benchmark reference: rhombohedral perovskite LaAlO3, SG 167 (R-3c), hex setting a=5.364 c=13.111 Å. Band gap 5.6 eV, ε_r~24. ICSD 75718.

MLIP benchmark reference: orthorhombic perovskite CaTiO3, SG 62 (Pnma), a=5.381 b=7.645 c=5.443 Å. Band gap ~3.6 eV. ICSD 6214.