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Overview

Version of · via DFT structure relaxation

bcc Fe 2-atom cell (MAE route known-answer control)

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inSep 13

Fe (Im-3m) - DFT relaxed

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Fe (Im-3m) - DFT relaxed · Im-3m crystal structure · Files on Ouro

Overview

Version of · via DFT structure relaxation

bcc Fe 2-atom cell (MAE route known-answer control)

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Structure

Formula: Fe
Space group: Im-3m (229)
Crystal system: Cubic
Atoms per cell: 2
Lattice a, b, c: 2.836 Å2.836 Å2.836 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 22.80 Å³
Density: 8.13 g/cm³

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Structure

Formula: Fe
Space group: Im-3m (229)
Crystal system: Cubic
Atoms per cell: 2
Lattice a, b, c: 2.836 Å2.836 Å2.836 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 22.80 Å³
Density: 8.13 g/cm³

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Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -6818.5648 eV; energy change = -0.0165 eV

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Size: 767 B
Type: .cif file
Downloads: 0

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Overview

Fe (Im-3m) - DFT relaxed

Overview

Structure

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Structure

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