Jul 29

LaMnO3_orthorhombic_Pnma.cif

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LaMnO3_orthorhombic_Pnma.cif - relaxed 2

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Structure

Formula: LaMnO₃
Space group: Pnma (62)
Crystal system: Orthorhombic
Atoms per cell: 20
Lattice a, b, c: 5.746 Å7.710 Å5.534 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 245.20 Å³
Density: 6.55 g/cm³

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MLIP Failure Mode Benchmark Dataset

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LaMnO3 Jahn-Teller distortion survives all three MLIPs: Orb v3, MACE-MP, and CHGNet preserve Pnma and the cooperative distortion

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Structure

Formula: LaMnO₃
Space group: Pnma (62)
Crystal system: Orthorhombic
Atoms per cell: 20
Lattice a, b, c: 5.746 Å7.710 Å5.534 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 245.20 Å³
Density: 6.55 g/cm³

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LaMnO3 orthorhombic perovskite (Pnma, 20 atoms) with cooperative Jahn-Teller distortion on Mn3+. Mn-O bonds: 2x1.93, 2x1.97, 2x2.18 Å. For MLIP benchmark symmetry preservation test.

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Size: 1.65 KB
Type: .cif file
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2

Included in datasets

MLIP Failure Mode Benchmark Dataset

Linked from

LaMnO3 Jahn-Teller distortion survives all three MLIPs: Orb v3, MACE-MP, and CHGNet preserve Pnma and the cooperative distortion

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LaMnO3_orthorhombic_Pnma.cif

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