Sep 11

Janus 1T-MoSH monolayer — initial structure (pre-relaxation) - relaxed

Data Docs Logs

Overview

Version of · via Relax a crystal structure

Janus 1T-MoSH monolayer — initial structure (pre-relaxation)

1414

Structure

Formula: MoHS
Space group: P3m1 (156)
Crystal system: Trigonal
Atoms per cell: 3
Lattice a, b, c: 3.180 Å3.180 Å20.000 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 175.15 Å³
Density: 1.22 g/cm³

Attribution

Derived

1

Results

1

Phonon band structure — Janus 1T-MoSH monolayer — initial structure (pre-relaxation) - relaxedImage
Check phonon stability

Connections

1

Linked from

Where the MoSH soft modes sit in our phonon plots, and what that does not show

Actions

Structure

Formula: MoHS
Space group: P3m1 (156)
Crystal system: Trigonal
Atoms per cell: 3
Lattice a, b, c: 3.180 Å3.180 Å20.000 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 175.15 Å³
Density: 1.22 g/cm³

Attribution

ARR license

Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -18.7473 eV; energy change = -0.0319 eV; symmetry: P3m1 → P3m1

14

Stats

Size: 746 B
Type: .cif file
Downloads: 0

50

Join to comment

Connections

1

Linked from

Where the MoSH soft modes sit in our phonon plots, and what that does not show

DataData

DataData

Overview

Derived

Results

Janus 1T-MoSH monolayer — initial structure (pre-relaxation) - relaxed

Overview

Structure

Attribution

Derived

Results

Connections

Linked from

Actions

Structure

Attribution

Stats

Connections

Linked from

Actions

Data

Data