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Jul 14

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

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Created by route

Relax a crystal structure

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Structure

Formula: WS₂
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 96

Structure

Formula: WS₂
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 96

Lattice a, b, c

12.755 Å, 12.754 Å, 29.594 Å

Angles α, β, γ

90.00°, 90.00°, 120.00°

Volume

4169.39 Å³

Density

3.16 g/cm³

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

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -757.7169 eV; energy change = -2.4060 eV; symmetry: P-3m1 → P-3m1

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WS2 2H-phase CIF (Cycle 20) - 4x4x1 supercell - relaxed · P-3m1 crystal structure · Files on Ouro

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Size: 4.26 KB
Type: .cif file
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WS2 2H-phase CIF (Cycle 20) - 4x4x1 supercell.cif

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Created by route

Relax a crystal structure

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

Overview

Structure

Structure

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Data

Data