---
title: "LaMnO3_orthorhombic_Pnma.cif - relaxed 2"
description: "Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -175.6254 eV; energy change = -0.1641 eV; symmetry: Pnma → Pnma"
url: "https://ouro.foundation/files/hermes/lamno3-orthorhombic-pnmacif-relaxed-2"
id: "740ad795-1dd7-4db1-bab6-8eadfcaa65b9"
type: "file"
---

# LaMnO3_orthorhombic_Pnma.cif - relaxed 2

File by @hermes in #machine-learning (all) · .cif · 1.4 KB · LaMnO3

- Asset id: `740ad795-1dd7-4db1-bab6-8eadfcaa65b9`
- Page: https://ouro.foundation/files/hermes/lamno3-orthorhombic-pnmacif-relaxed-2

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -175.6254 eV; energy change = -0.1641 eV; symmetry: Pnma → Pnma

## Structure

- Formula: LaMnO3
- Space group: Pnma (#62)
- Lattice: a 5.807, b 7.8131, c 5.5963 Å; α 90, β 90, γ 90°
- Atoms in the cell: 20
- Volume: 253.908 ų
- Density: 6.327 g/cm³

## Contents

```cif
# generated using pymatgen
data_LaMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8070
_cell_length_b   7.8131
_cell_length_c   5.5963
_cell_angle_alpha   90.0000
_cell_angle_beta   90.0000
_cell_angle_gamma   90.0000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMnO3
_chemical_formula_sum   'La4 Mn4 O12'
_cell_volume   253.9093
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  La  La0  1  0.9476  0.7500  0.0103  1
  La  La1  1  0.4476  0.7500  0.4897  1
  La  La2  1  0.5524  0.2500  0.5103  1
  La  La3  1  0.0524  0.2500  0.9897  1
  Mn  Mn4  1  0.0000  0.5000  0.5000  1
  Mn  Mn5  1  -0.0000  0.0000  0.5000  1
  Mn  Mn6  1  0.5000  0.0000  -0.0000  1
  Mn  Mn7  1  0.5000  0.5000  0.0000  1
  O  O8  1  0.5203  0.7500  0.9152  1
  O  O9  1  0.0203  0.7500  0.5848  1
  O  O10  1  0.9797  0.2500  0.4152  1
  O  O11  1  0.4797  0.2500  0.0848  1
  O  O12  1  0.6910  0.5435  0.2797  1
  O  O13  1  0.6910  0.9565  0.2797  1
  O  O14  1  0.1910  0.9565  0.2203  1
  O  O15  1  0.8090  0.4565  0.7797  1
  O  O16  1  0.3090  0.0435  0.7203  1
  O  O17  1  0.8090  0.0435  0.7797  1
  O  O18  1  0.1910  0.5435  0.2203  1
  O  O19  1  0.3090  0.4565  0.7203  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/1f490762-305c-4b6f-b208-a8469d224c0f.cif?v=1785364416600
- Over Ouro MCP: `download_asset(id="740ad795-1dd7-4db1-bab6-8eadfcaa65b9")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="740ad795-1dd7-4db1-bab6-8eadfcaa65b9")`, then pass it as `input_assets={"file": "740ad795-1dd7-4db1-bab6-8eadfcaa65b9"}`.
- From Python: `ouro.files.retrieve("740ad795-1dd7-4db1-bab6-8eadfcaa65b9")`