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Version of · via Relax a crystal structure

Co3O4 spinel CIF

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Co3O4 spinel CIF - relaxed 1 · P1 crystal structure · Files on Ouro

inJul 23

Co3O4 spinel CIF - relaxed 1

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Overview

Version of · via Relax a crystal structure

Co3O4 spinel CIF

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Structure

Formula: Co₃O₄
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 56
Lattice a, b, c: 9.309 Å8.771 Å8.228 Å
Angles α, β, γ: 91.06°79.66°93.41°
Volume: 659.78 Å³
Density: 4.85 g/cm³

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MLIP Failure Mode Benchmark Dataset

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Structure

Formula: Co₃O₄
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 56
Lattice a, b, c: 9.309 Å8.771 Å8.228 Å
Angles α, β, γ: 91.06°79.66°93.41°
Volume: 659.78 Å³
Density: 4.85 g/cm³

Attribution

ARR license

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

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Size: 2.8 KB
Type: .cif file
Downloads: 0

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MLIP Failure Mode Benchmark Dataset

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Co3O4 spinel CIF - relaxed 1

Overview

Structure

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Structure

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