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Fluorite CaF2 - experimental structure - relaxed · Fm-3m crystal structure · Files on Ouro

Jul 3

Fluorite CaF2 - experimental structure - relaxed

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Overview

Created by route

Relax a crystal structure

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Structure

Formula: CaF₂
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 12

Structure

Formula: CaF₂
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 12

Lattice a, b, c

5.512 Å, 5.512 Å, 5.512 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

167.46 Å³

Density

3.10 g/cm³

Attribution

Connections

2

Inputs

Fluorite CaF2 - experimental structure.cif

Linked from

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 = -70.2899 eV; energy change = -0.0323 eV; symmetry: Fm-3m → Fm-3m

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Size: 1.07 KB
Type: .cif file
Downloads: 0

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Created by route

Relax a crystal structure

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2

Inputs

Fluorite CaF2 - experimental structure.cif

Linked from

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

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DataData

Overview

Fluorite CaF2 - experimental structure - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Linked from

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Stats

Connections

Inputs

Linked from

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Data

Data