Jul 24

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

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Version of · via Relax a crystal structure

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

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Structure

Formula: Co₃O₄
Space group: Fd-3m (227)
Crystal system: Cubic
Atoms per cell: 56
Lattice a, b, c: 8.154 Å8.154 Å8.154 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 542.15 Å³
Density: 5.90 g/cm³

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5

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MLIP Failure Mode Benchmark Dataset

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Structure sanity card for a CIF, Success

Structure

Formula: Co₃O₄
Space group: Fd-3m (227)
Crystal system: Cubic
Atoms per cell: 56
Lattice a, b, c: 8.154 Å8.154 Å8.154 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 542.15 Å³
Density: 5.90 g/cm³

Attribution

ARR license

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -340.1068 eV; energy change = -39.6012 eV; symmetry: Fd-3m → Fd-3m

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Size: 2.79 KB
Type: .cif file
Downloads: 0

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50

Connections

5

Included in datasets

MLIP Failure Mode Benchmark Dataset

Linked from

Actions

Structure sanity card for a CIF, Success

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Overview

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

Overview

Structure

Attribution

Connections

Included in datasets

Linked from

Actions

Structure

Attribution

Stats

Connections

Included in datasets

Linked from

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Data

Data