Sep 10

2H-MoS2 monolayer control — P-6m2 symmetry style - relaxed

Data Docs Logs

Overview

Created by route

Relax a crystal structure

1111

Structure

Formula: MoS₂
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 3

Structure

Formula: MoS₂
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 3

Lattice a, b, c

3.192 Å, 3.192 Å, 22.080 Å

Angles α, β, γ

89.99°, 90.01°, 120.00°

Volume

194.82 Å³

Density

1.36 g/cm³

Attribution

Connections

5

Inputs

2H-MoS2 monolayer control — P-6m2 symmetry style.cif

Derived assets

Linked from

Actions

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -20.8633 eV; energy change = -0.0216 eV; symmetry: P-3m1 → P-3m1

ARR license

11

Stats

Size: 743 B
Type: .cif file
Downloads: 0

47

Join to comment

Created by route

Relax a crystal structure

Connections

5

Inputs

2H-MoS2 monolayer control — P-6m2 symmetry style.cif

DataData

DataData

Overview

2H-MoS2 monolayer control — P-6m2 symmetry style - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Derived assets

Linked from

Actions

Stats

Connections

Inputs

Derived assets

Linked from

Actions

Data

Data