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SrTiO3 cubic perovskite reference (Pm-3m) - relaxed

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Version of · via Relax a crystal structure

SrTiO3 cubic perovskite reference (Pm-3m)

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SrTiO3 cubic perovskite reference (Pm-3m) - relaxed 2

1919

Structure

Formula: SrTiO₃
Space group: Pm-3m (221)
Crystal system: Cubic
Atoms per cell: 5
Lattice a, b, c: 3.944 Å3.944 Å3.944 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 61.34 Å³
Density: 4.97 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: SrTiO₃
Space group: Pm-3m (221)
Crystal system: Cubic
Atoms per cell: 5
Lattice a, b, c: 3.944 Å3.944 Å3.944 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 61.34 Å³
Density: 4.97 g/cm³

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Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -42.1182 eV; energy change = -0.0269 eV; symmetry: Pm-3m → Pm-3m

19

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Size: 830 B
Type: .cif file
Downloads: 0

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2

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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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SrTiO3 cubic perovskite reference (Pm-3m) - relaxed

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Structure

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Structure

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