Jul 29

LaMnO3_orthorhombic_Pnma.cif - relaxed

Data Docs Logs

Overview

Created by route

Relax a crystal structure

1010

Structure

Formula: LaMnO₃
Space group: Pnma (62)
Crystal system: Orthorhombic
Atoms per cell: 20

Structure

Formula: LaMnO₃
Space group: Pnma (62)
Crystal system: Orthorhombic
Atoms per cell: 20

Lattice a, b, c

5.812 Å, 7.822 Å, 5.588 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

254.01 Å³

Density

6.32 g/cm³

Attribution

Connections

2

Inputs

LaMnO3_orthorhombic_Pnma.cif
.cif
LaMnO3 orthorhombic perovskite (Pnma, 20 atoms) with cooperative Jahn-Teller distortion on Mn3+. Mn-O bonds: 2x1.93, 2x1.97, 2x2.18 Å. For MLIP benchmark symmetry preservation test.

Included in datasets

MLIP Failure Mode Benchmark Dataset
Community benchmark dataset cataloging where universal machine-learned interatomic potentials (MLIPs) break. Contains 22 cases across 2 material families (spinels, perovskites) tested against 3 MLIP architectures (Orb v3, CHGNet, MACE-MP). NOTE 2026-07-24: All 9 spinel cases RETRACTED/INVALIDATED — original input CIFs had overlapping oxygen atoms (48 pairs at ~0.32 A). Corrected Co3O4 preserves Fd-3m under Orb v3 (verified). Other 4 spinels untested with corrected CIFs. CHGNet/MACE cross-architecture results also from flawed CIFs, retracted. Perovskite findings and ALIGNN composition-based predictions remain valid. CC-BY 4.0.

ActionsTools that work with this file

Available for this file

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -160.8785 eV; energy change = -0.2015 eV; symmetry: Pnma → Pnma

ARR license

10

Stats

Size: 1.39 KB
Type: .cif file
Downloads: 0

46