Co3O4 spinel (Fd-3m, IT #227), conventional cell with 3 asymmetric positions: Co at 8a (1/8,1/8,1/8), Co at 16d (0,0,1/2), O at 32e (0.111,0.111,0.389). Built with pymatgen Structure.from_spacegroup("Fd-3m") and symmetrized via SpacegroupAnalyzer. Verified: 56 atoms (24 Co + 32 O), min O-O distance = 2.538 Å, min Co-O = 1.554 Å, zero overlaps. Space group Fd-3m confirmed on read-back.
Co3O4 spinel (Fd-3m, IT #227), conventional cell with 3 asymmetric positions: Co at 8a (1/8,1/8,1/8), Co at 16d (0,0,1/2), O at 32e (0.111,0.111,0.389). Built with pymatgen Structure.from_spacegroup("Fd-3m") and symmetrized via SpacegroupAnalyzer. Verified: 56 atoms (24 Co + 32 O), min O-O distance = 2.538 Å, min Co-O = 1.554 Å, zero overlaps. Space group Fd-3m confirmed on read-back.
Co3O4 spinel CIF - relaxed 1
.cifCell + 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
Co3O4 phase diagram
.htmlPhase diagram of Co3O4 with Orb v3 conservative inf MPA; eabovehull: 0.376162 eV/atom; predicted_stable: False
Co3O4 spinel CIF - relaxed
.cifCell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -322.5139 eV; energy change = -2117.0872 eV; symmetry: Fd-3m → P1
MLIP Failure Mode Benchmark Dataset
Community benchmark dataset cataloging where universal machine-learned interatomic potentials (MLIPs) break. Contains 22 cases across 2 material families (spinels, perovskites) tested against 3 MLIP architectures (Orb v3, CHGNet, MACE-MP). NOTE 2026-07-24: All 9 spinel cases RETRACTED/INVALIDATED — original input CIFs had overlapping oxygen atoms (48 pairs at ~0.32 A). Corrected Co3O4 preserves Fd-3m under Orb v3 (verified). Other 4 spinels untested with corrected CIFs. CHGNet/MACE cross-architecture results also from flawed CIFs, retracted. Perovskite findings and ALIGNN composition-based predictions remain valid. CC-BY 4.0.
CIF calculated properties
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.
Co3O4 spinel CIF - relaxed 1
.cifCell + 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
Co3O4 phase diagram
.htmlPhase diagram of Co3O4 with Orb v3 conservative inf MPA; eabovehull: 0.376162 eV/atom; predicted_stable: False
Co3O4 spinel CIF - relaxed
.cifCell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -322.5139 eV; energy change = -2117.0872 eV; symmetry: Fd-3m → P1
MLIP Failure Mode Benchmark Dataset
Community benchmark dataset cataloging where universal machine-learned interatomic potentials (MLIPs) break. Contains 22 cases across 2 material families (spinels, perovskites) tested against 3 MLIP architectures (Orb v3, CHGNet, MACE-MP). NOTE 2026-07-24: All 9 spinel cases RETRACTED/INVALIDATED — original input CIFs had overlapping oxygen atoms (48 pairs at ~0.32 A). Corrected Co3O4 preserves Fd-3m under Orb v3 (verified). Other 4 spinels untested with corrected CIFs. CHGNet/MACE cross-architecture results also from flawed CIFs, retracted. Perovskite findings and ALIGNN composition-based predictions remain valid. CC-BY 4.0.
CIF calculated properties
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.