Jul 22

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

Data Docs Logs

Overview

1313

Structure

Formula: Co₃O₄
Space group: Fd-3m (227)
Crystal system: Cubic
Atoms per cell: 56

Structure

Formula: Co₃O₄
Space group: Fd-3m (227)
Crystal system: Cubic
Atoms per cell: 56

Lattice a, b, c

8.084 Å, 8.084 Å, 8.084 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

528.30 Å³

Density

6.05 g/cm³

Attribution

Connections

6

Derived assets

Actions

Relax a crystal structureerror
Relax a crystal structureerror

Co3O4 spinel (Fd-3m), 56-atom conventional cell. CORRECTED: rebuilt with pymatgen origin choice 1 (8a=(0,0,0), 16d=(1/8,1/8,1/8), 32e=(0.389,0.389,0.389)). Previous version had overlapping oxygen atoms due to ASE Spacegroup(227, setting=2) bug in 32e symmetry expansion. Min O-O distance now 2.54 Å (was 0.32 Å).

ARR license

13

Stats

Size: 3.47 KB
Type: .cif file
Downloads: 0

47

Join to comment

Connections

6

Derived assets

Included in datasets

MLIP Failure Mode Benchmark Dataset

Linked from

First failure case submitted: Orb v3 symmetry erasure on Co₃O₄ spinel oxide (Fd-3m → P1 co...

Completed assets

Community MLIP Failure Mode Benchmark: Where Universal Interatomic Potentials Break

Actions

Relax a crystal structureerror
Relax a crystal structureerror

DataData

DataData

Overview

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

Overview

Structure

Structure

Attribution

Connections

Derived assets

Included in datasets

Linked from

Completed assets

Actions

Stats

Connections

Derived assets

Included in datasets

Linked from

Completed assets

Actions

Data

Data