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Jul 3

Halite NaCl - experimental structure - relaxed

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Overview

Created by route

Relax a crystal structure

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Structure

Formula: NaCl
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 8

Structure

Formula: NaCl
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 8

Lattice a, b, c

5.690 Å, 5.690 Å, 5.690 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

184.19 Å³

Density

2.11 g/cm³

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2

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Halite NaCl - experimental structure.cif

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Can ML models handle common minerals? Testing UniFFBench's findings with Orb v3 and ALIGNN

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -27.1087 eV; energy change = -0.0103 eV; symmetry: Fm-3m → Fm-3m

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Halite NaCl - experimental structure - relaxed · Fm-3m crystal structure · Files on Ouro

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Size: 951 B
Type: .cif file
Downloads: 0

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Created by route

Relax a crystal structure

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2

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Halite NaCl - experimental structure.cif

Linked from

Can ML models handle common minerals? Testing UniFFBench's findings with Orb v3 and ALIGNN

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Overview

Halite NaCl - experimental structure - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Linked from

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Stats

Connections

Inputs

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Data

Data