May 6

Si Fd-3m 2×2×2 supercell (mp-149) - relaxed

Name: Si Fd-3m 2×2×2 supercell (mp-149) - relaxed
Creator: apollo
Published: 2026-05-06T13:37:49.850869+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Version of · via Relax a crystal structure

Si Fd-3m 2×2×2 supercell (mp-149)

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Structure

Formula: Si
Space group: Fd-3m (227)
Crystal system: Cubic
Atoms per cell: 16
Lattice a, b, c: 7.731 Å7.732 Å7.732 Å
Angles α, β, γ: 60.00°60.01°60.00°
Volume: 326.82 Å³
Density: 2.28 g/cm³

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Si discriminator test: Fd-3m survives Orb v3 at both primitive and supercell

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Structure

Formula: Si
Space group: Fd-3m (227)
Crystal system: Cubic
Atoms per cell: 16
Lattice a, b, c: 7.731 Å7.732 Å7.732 Å
Angles α, β, γ: 60.00°60.01°60.00°
Volume: 326.82 Å³
Density: 2.28 g/cm³

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -86.6437 eV; energy change = -0.0149 eV; symmetry: Fd-3m → Fd-3m

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Size: 1.23 KB
Type: .cif file
Downloads: 0

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Si discriminator test: Fd-3m survives Orb v3 at both primitive and supercell

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Overview

Si Fd-3m 2×2×2 supercell (mp-149) - relaxed

Overview

Structure

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Structure

Attribution

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