Jul 24

Co3O4 spinel CIF (Fd-3m, 56-atom conventional cell) - CORRECTED

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Co3O4 spinel CIF (Fd-3m, 56-atom conventional cell) - CORRECTED - relaxed

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Structure

Formula: Co₃O₄
Space group: Fd-3m (227)
Crystal system: Cubic
Atoms per cell: 56
Lattice a, b, c: 8.084 Å8.084 Å8.084 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 528.30 Å³
Density: 6.05 g/cm³

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MLIP Failure Mode Benchmark Dataset

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Structure

Formula: Co₃O₄
Space group: Fd-3m (227)
Crystal system: Cubic
Atoms per cell: 56
Lattice a, b, c: 8.084 Å8.084 Å8.084 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 528.30 Å³
Density: 6.05 g/cm³

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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.

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Size: 3.47 KB
Type: .cif file
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MLIP Failure Mode Benchmark Dataset

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Co3O4 spinel CIF (Fd-3m, 56-atom conventional cell) - CORRECTED

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