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CaTiO3 orthorhombic perovskite reference (Pnma) · Pnma crystal structure · Files on Ouro

Jul 22

CaTiO3 orthorhombic perovskite reference (Pnma)

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Overview

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Structure

Formula: CaTiO₃
Space group: Pnma (62)
Crystal system: Orthorhombic
Atoms per cell: 20

Structure

Formula: CaTiO₃
Space group: Pnma (62)
Crystal system: Orthorhombic
Atoms per cell: 20

Lattice a, b, c

5.381 Å, 7.645 Å, 5.443 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

223.91 Å³

Density

4.03 g/cm³

Attribution

Connections

2

Linked from

The benchmark now has its second family: 6 perovskite reference structures spanning 5 spac...

Completed assets

Community MLIP Failure Mode Benchmark: Where Universal Interatomic Potentials Break

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MLIP benchmark reference: orthorhombic perovskite CaTiO3, SG 62 (Pnma), a=5.381 b=7.645 c=5.443 Å. Band gap ~3.6 eV. ICSD 6214.

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Size: 1.83 KB
Type: .cif file
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The benchmark now has its second family: 6 perovskite reference structures spanning 5 spac...

Completed assets

Community MLIP Failure Mode Benchmark: Where Universal Interatomic Potentials Break

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Overview

CaTiO3 orthorhombic perovskite reference (Pnma)

Overview

Structure

Structure

Attribution

Connections

Linked from

Completed assets

Actions

Stats

Connections

Linked from

Completed assets

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Data

Data