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BaTiO3 tetragonal perovskite reference (P4mm) - relaxed

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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: 3.995 Å3.995 Å4.239 Å
Angles α, β, γ: 90.00°89.96°90.00°
Volume: 67.65 Å³
Density: 5.72 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: 3.995 Å3.995 Å4.239 Å
Angles α, β, γ: 90.00°89.96°90.00°
Volume: 67.65 Å³
Density: 5.72 g/cm³

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ARR license

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -40.0382 eV; energy change = -1.2043 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

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Structure

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Structure

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Included in datasets

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