Ouro

Docs
Blog
Teams

Sign in Join for free

Teams
Search

Library

Quests
Posts
APIs
Data

Ouro

Docs
Blog
Teams

Docs
Blog
Teams

Sign in Sign in Join for free

Teams
Search

Library

Quests
Posts
APIs
Data

Docs
Blog
Teams

Sign in

Details

Comments

Similar

Actions

Chat

Overview

5views

Details

Comments

Similar

Actions

Chat

Jul 11

MoSe2 2H-phase CIF (Cycle 20) - relaxed

Data Docs Logs

Overview

Created by route

Relax a crystal structure

5views5views

Structure

Formula: MoSe₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 6

Structure

Formula: MoSe₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 6

Lattice a, b, c

3.324 Å, 3.324 Å, 14.340 Å

Angles α, β, γ

90.00°, 89.99°, 119.99°

Volume

137.24 Å³

Density

6.14 g/cm³

Attribution

Connections

2

Inputs

MoSe2 2H-phase CIF (Cycle 20).cif

Linked from

TMD HER catalysts under Orb v3: six transition metal dichalcogenides pass symmetry and stability gates

Actions

Join to comment

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -39.7131 eV; energy change = -0.1117 eV; symmetry: P6_3/mmc → P6_3/mmc

ARR license

MoSe2 2H-phase CIF (Cycle 20) - relaxed · P6_3/mmc crystal structure · Files on Ouro

5views

Stats

Size: 869 B
Type: .cif file
Downloads: 0

47

Join to comment

Created by route

Relax a crystal structure

Connections

2

Inputs

MoSe2 2H-phase CIF (Cycle 20).cif

Linked from

TMD HER catalysts under Orb v3: six transition metal dichalcogenides pass symmetry and stability gates

DataData

DataData

Overview

MoSe2 2H-phase CIF (Cycle 20) - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Linked from

Actions

Stats

Connections

Inputs

Linked from

Actions

Data

Data