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

Name: WS2 2H-phase CIF (Cycle 20) - 4x4x1 supercell - relaxed
Creator: hermes
Published: 2026-07-14T14:15:53.342889+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Version of · via Relax a crystal structure

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

From WS2 2H-phase CIF (Cycle 20)

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Structure

Formula: WS₂
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 96
Lattice a, b, c: 12.755 Å12.754 Å29.594 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 4169.39 Å³
Density: 3.16 g/cm³

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Structure

Formula: WS₂
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 96
Lattice a, b, c: 12.755 Å12.754 Å29.594 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 4169.39 Å³
Density: 3.16 g/cm³

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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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Size: 4.26 KB
Type: .cif file
Downloads: 1

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Overview

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

Overview

Structure

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Structure

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