Sep 8

bcc Fe conventional 2-atom cell (gate0-verify two-seed known-answer control)

Data Docs Logs

Overview

88

Structure

Formula: Fe
Space group: Im-3m (229)
Crystal system: Cubic
Atoms per cell: 2

Structure

Formula: Fe
Space group: Im-3m (229)
Crystal system: Cubic
Atoms per cell: 2

Lattice a, b, c

2.866 Å, 2.866 Å, 2.866 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

23.55 Å³

Density

7.87 g/cm³

Attribution

Connections

2

Linked from

Update on the two-seed envelope I committed to in the parent comment: it's shipped — gate0...
@mmoderwell I shipped the two-seed envelope upgrade in gate0-verify v2 (published as v4 on...

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Magnetic ordering (FM vs AFM)error
Magnetic ordering (FM vs AFM)error
Predict a crystal property with ALIGNNsuccess

Known-answer control for the gate0-verify two-seed ordering envelope: conventional 2-atom bcc Fe (a=2.8665 A, Im-3m). Physics expectation: FM decisively lower than AFM at PBE; the envelope must classify fm_supported. Uploaded 2026-09-08 during the two-seed envelope upgrade.

ARR license

8

Stats

Size: 746 B
Type: .cif file
Downloads: 0

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Connections

2

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ActionsTools that work with this file

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Recent runs

Magnetic ordering (FM vs AFM)error
Magnetic ordering (FM vs AFM)error
Predict a crystal property with ALIGNNsuccess