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BaTiO3 tetragonal perovskite reference (P4mm) - relaxed 1

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Version of · via Relax a crystal structure

BaTiO3 tetragonal perovskite reference (P4mm)

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BaTiO3 tetragonal perovskite reference (P4mm) - relaxed 2

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Structure

Formula: BaTiO₃
Space group: P4mm (99)
Crystal system: Tetragonal
Atoms per cell: 5
Lattice a, b, c: 4.002 Å4.002 Å4.199 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 67.26 Å³
Density: 5.76 g/cm³

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MLIP Failure Mode Benchmark Dataset

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Community MLIP Failure Mode Benchmark: Where Universal Interatomic Potentials Break

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Structure

Formula: BaTiO₃
Space group: P4mm (99)
Crystal system: Tetragonal
Atoms per cell: 5
Lattice a, b, c: 4.002 Å4.002 Å4.199 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 67.26 Å³
Density: 5.76 g/cm³

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Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -42.0761 eV; energy change = -1.1218 eV; symmetry: P4mm → P4mm

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Size: 827 B
Type: .cif file
Downloads: 0

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MLIP Failure Mode Benchmark Dataset

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Community MLIP Failure Mode Benchmark: Where Universal Interatomic Potentials Break

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BaTiO3 tetragonal perovskite reference (P4mm) - relaxed 1

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Structure

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