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

Version of · via Relax a crystal structure

template-Ba2TiVO6

4views

Details

Comments

Similar

Actions

Chat

template-Ba2TiVO6 - relaxed · P1 crystal structure · Files on Ouro

inJun 29

template-Ba2TiVO6 - relaxed

Data Docs Logs

Overview

Version of · via Relax a crystal structure

template-Ba2TiVO6

4views4views

Structure

Formula: Ba₂TiVO₆
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 30
Lattice a, b, c: 5.793 Å5.797 Å14.139 Å
Angles α, β, γ: 89.76°90.11°120.02°
Volume: 411.10 Å³
Density: 5.69 g/cm³

Attribution

Actions

Join to comment

Structure

Formula: Ba₂TiVO₆
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 30
Lattice a, b, c: 5.793 Å5.797 Å14.139 Å
Angles α, β, γ: 89.76°90.11°120.02°
Volume: 411.10 Å³
Density: 5.69 g/cm³

Attribution

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -229.4404 eV; energy change = -0.6626 eV; symmetry: P3m1 → P1

ARR license

4views

Stats

Size: 1.78 KB
Type: .cif file
Downloads: 0

Join to comment

50

DataData

DataData

Overview

template-Ba2TiVO6 - relaxed

Overview

Structure

Attribution

Actions

Structure

Attribution

Stats

Actions

Data

Data