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WS2 2H-phase CIF (Cycle 20) - relaxed

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Version of · via Relax a crystal structure

WS2 2H-phase CIF (Cycle 20)

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WS2 2H-phase CIF (Cycle 20) - 4x4x1 supercell - relaxed

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Structure

Formula: WS₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 6
Lattice a, b, c: 3.189 Å3.189 Å13.842 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 121.90 Å³
Density: 6.76 g/cm³

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TMD HER catalysts under Orb v3: six transition metal dichalcogenides pass symmetry and stability gates

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Structure

Formula: WS₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 6
Lattice a, b, c: 3.189 Å3.189 Å13.842 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 121.90 Å³
Density: 6.76 g/cm³

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -47.3631 eV; energy change = -0.1889 eV; symmetry: P6_3/mmc → P6_3/mmc

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Size: 851 B
Type: .cif file
Downloads: 0

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TMD HER catalysts under Orb v3: six transition metal dichalcogenides pass symmetry and stability gates

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WS2 2H-phase CIF (Cycle 20) - relaxed

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