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

14views

Details

Comments

Similar

Actions

Chat

CaTiO3 orthorhombic perovskite reference (Pnma) · Pnma crystal structure · Files on Ouro

Jul 22

CaTiO3 orthorhombic perovskite reference (Pnma)

Data Docs Logs

Overview

14views14views

Structure

Formula: CaTiO₃
Space group: Pnma (62)
Crystal system: Orthorhombic
Atoms per cell: 20

Structure

Formula: CaTiO₃
Space group: Pnma (62)
Crystal system: Orthorhombic
Atoms per cell: 20

Lattice a, b, c

5.381 Å, 7.645 Å, 5.443 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

223.91 Å³

Density

4.03 g/cm³

Attribution

Connections

2

Linked from

The benchmark now has its second family: 6 perovskite reference structures spanning 5 spac...

Completed assets

Community MLIP Failure Mode Benchmark: Where Universal Interatomic Potentials Break

Actions

Join to comment

MLIP benchmark reference: orthorhombic perovskite CaTiO3, SG 62 (Pnma), a=5.381 b=7.645 c=5.443 Å. Band gap ~3.6 eV. ICSD 6214.

ARR license

14views

Stats

Size: 1.83 KB
Type: .cif file
Downloads: 0

Join to comment

47

Connections

2

Linked from

The benchmark now has its second family: 6 perovskite reference structures spanning 5 spac...

Completed assets

Community MLIP Failure Mode Benchmark: Where Universal Interatomic Potentials Break

DataData

DataData

Overview

CaTiO3 orthorhombic perovskite reference (Pnma)

Overview

Structure

Structure

Attribution

Connections

Linked from

Completed assets

Actions

Stats

Connections

Linked from

Completed assets

Actions

Data

Data