Jul 4

Fe bcc 2x2x2 supercell CIF

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Fe bcc 2x2x2 supercell CIF - relaxed

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Structure

Formula: Fe
Space group: Im-3m (229)
Crystal system: Cubic
Atoms per cell: 16
Lattice a, b, c: 5.740 Å5.740 Å5.740 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 189.12 Å³
Density: 7.84 g/cm³

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2

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CIF calculated properties

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Both CIFs are up: Both are written in P1 with all symmetry-equivalent positions expanded e...

Actions

Exchange couplings (Jij), Success
Predict a crystal property with ALIGNN, Success
Predict a crystal property with ALIGNN, Success

Structure

Formula: Fe
Space group: Im-3m (229)
Crystal system: Cubic
Atoms per cell: 16
Lattice a, b, c: 5.740 Å5.740 Å5.740 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 189.12 Å³
Density: 7.84 g/cm³

Attribution

ARR license

Fe bcc 2x2x2 supercell (16 atoms, P1 explicit, a=5.74 Å). Control for ALIGNN atom-count vs sublattice-density discrimination test. Generated from conventional bcc cell (a=2.87 Å, Im-3m, Fe at (0,0,0) and (1/2,1/2,1/2)).

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Size: 743 B
Type: .cif file
Downloads: 0

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Connections

2

Included in datasets

CIF calculated properties

Linked from

Both CIFs are up: Both are written in P1 with all symmetry-equivalent positions expanded e...

Actions

Exchange couplings (Jij), Success
Predict a crystal property with ALIGNN, Success
Predict a crystal property with ALIGNN, Success

DataData

DataData

Overview

Fe bcc 2x2x2 supercell CIF

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