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

Jul 3

Calcite CaCO3 - experimental 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

4.989 Å, 4.989 Å, 17.061 Å

Angles α, β, γ

90.00°, 90.00°, 120.00°

Volume

367.76 Å³

Density

2.71 g/cm³

Attribution

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3

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Calcite CaCO3 - experimental structure - relaxed.cif

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CIF calculated properties

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

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Calcite (CaCO3), R-3c, a=4.989 c=17.061. From UniFFBench MinX benchmark. Experimental density 2.71 g/cm³. UniFFBench reported 188.6% shear modulus error for UMLFFs on this mineral.

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Type: .cif file
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3

Derived assets

Calcite CaCO3 - experimental structure - relaxed.cif

Included in datasets

CIF calculated properties

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

Overview

Structure

Structure

Attribution

Connections

Derived assets

Included in datasets

Linked from

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Stats

Connections

Derived assets

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Data

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