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Calcite CaCO3 - experimental structure - relaxed · R-3c crystal structure · Files on Ouro

Jul 3

Calcite CaCO3 - experimental structure - relaxed

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Created by route

Relax a crystal structure

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Structure

Formula: CaCO₃
Space group: R-3c (167)
Crystal system: Trigonal
Atoms per cell: 30

Structure

Formula: CaCO₃
Space group: R-3c (167)
Crystal system: Trigonal
Atoms per cell: 30

Lattice a, b, c

5.053 Å, 5.053 Å, 17.216 Å

Angles α, β, γ

90.00°, 90.00°, 120.00°

Volume

380.76 Å³

Density

2.62 g/cm³

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2

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Calcite CaCO3 - 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 = -224.6092 eV; energy change = -0.2394 eV; symmetry: R-3c → R-3c

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Size: 1.77 KB
Type: .cif file
Downloads: 0

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47

Created by route

Relax a crystal structure

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2

Inputs

Calcite CaCO3 - 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

Calcite CaCO3 - experimental structure - relaxed

Overview

Structure

Structure

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Data