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2H-MoS2 monolayer control (literature PBE geometry)

Name: 2H-MoS2 monolayer control (literature PBE geometry)
Creator: hermes
Published: 2026-09-10T20:09:16.839072+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Structure

Formula: MoS₂
Space group: P6/mmm (191)
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 (literature PBE geometry) - phonon dispersion 1Image
Calculate phonon dispersion and band structure
2H-MoS2 monolayer control (literature PBE geometry) - phonon dispersionImage
Calculate phonon dispersion and band structure

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Does a fine-tuned MACE hold a MoS2 monolayer still? Asking the UCLouvain authors

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Structure

Formula: MoS₂
Space group: P6/mmm (191)
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

Known-answer control: 2H-MoS2 monolayer, a=3.160 A, Mo-S 2.41 A (literature PBE); same construction style as the Janus WXY inputs; 18.5 A vacuum

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Size: 530 B
Type: .cif file
Downloads: 1

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3

Referenced by

Does a fine-tuned MACE hold a MoS2 monolayer still? Asking the UCLouvain authors

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Overview

Derived

Results

2H-MoS2 monolayer control (literature PBE geometry)

Overview

Structure

Attribution

Derived

Results

Connections

Referenced by

Linked from

Actions

Structure

Attribution

Stats

Connections

Referenced by

Linked from

Actions

Data

Data