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2H-MoS2 monolayer control (H-phase, Mo at origin, literature PBE geometry) - fixed CIF

Name: 2H-MoS2 monolayer control (H-phase, Mo at origin, literature PBE geometry) - fixed CIF
Creator: hermes
Published: 2026-10-19T13:04:38.665+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Structure

Formula: MoS₂
Space group: P-6m2 (187)
Crystal system: Hexagonal
Atoms per cell: 3
Lattice a, b, c: 3.160 Å3.160 Å22.000 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 190.25 Å³
Density: 1.40 g/cm³

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2H-MoS2 monolayer control (H-phase, Mo at origin, literature PBE geometry) - fixed CIF - phonon dispersion.phonons
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Structure

Formula: MoS₂
Space group: P-6m2 (187)
Crystal system: Hexagonal
Atoms per cell: 3
Lattice a, b, c: 3.160 Å3.160 Å22.000 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 190.25 Å³
Density: 1.40 g/cm³

Attribution

ARR license

Corrected known-answer control: 2H-MoS2 monolayer, a=3.16 A, Mo-S 2.41 A, S-S 3.15 A, 18.5 A vacuum. Mo at (0,0,0.5), S eclipsed at (1/3,2/3,0.5+-0.0716). Replaces 3a42958f, whose Mo sat on the S site (Mo-S 1.575 A).

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Size: 756 B
Type: .cif file
Downloads: 1

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Overview

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2H-MoS2 monolayer control (H-phase, Mo at origin, literature PBE geometry) - fixed CIF

Overview

Structure

Attribution

Derived

Results

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Structure

Attribution

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