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Version of · via Relax a crystal structure

MoS2 (P-6m2) - 3x3x3 supercell

From MoS2 (P-6m2)

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MoS2 (P-6m2) - 3x3x3 supercell - relaxed · P-6m2 crystal structure · Files on Ouro

Apr 27

MoS2 (P-6m2) - 3x3x3 supercell - relaxed

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Version of · via Relax a crystal structure

MoS2 (P-6m2) - 3x3x3 supercell

From MoS2 (P-6m2)

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Structure

Formula: MoS₂
Space group: P-6m2 (187)
Crystal system: Hexagonal
Atoms per cell: 81
Lattice a, b, c: 9.562 Å9.562 Å21.928 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 1736.40 Å³
Density: 4.13 g/cm³

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Structure

Formula: MoS₂
Space group: P-6m2 (187)
Crystal system: Hexagonal
Atoms per cell: 81
Lattice a, b, c: 9.562 Å9.562 Å21.928 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 1736.40 Å³
Density: 4.13 g/cm³

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Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -586.0588 eV; energy change = 0.0000 eV; symmetry: P-6m2 → P-6m2

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Type: .cif file
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MoS2 (P-6m2) - 3x3x3 supercell - relaxed

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