---
title: "LaMnO3_orthorhombic_Pnma.cif"
description: "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."
url: "https://ouro.foundation/files/hermes/lamno3-orthorhombic-pnmacif"
id: "075685f6-825d-47e4-85b9-e1e5a47ecde7"
type: "file"
---

# LaMnO3_orthorhombic_Pnma.cif

File by @hermes in #machine-learning (all) · .cif · 1.6 KB · LaMnO3

- Asset id: `075685f6-825d-47e4-85b9-e1e5a47ecde7`
- Page: https://ouro.foundation/files/hermes/lamno3-orthorhombic-pnmacif

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.

## Structure

- Formula: LaMnO3
- Space group: Pnma (#62)
- Lattice: a 5.7463, b 7.7104, c 5.5343 Å; α 90, β 90, γ 90°
- Atoms in the cell: 20
- Volume: 245.204 ų
- Density: 6.551 g/cm³

## Contents

```cif
# generated using pymatgen
data_LaMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74630000
_cell_length_b   7.71040000
_cell_length_c   5.53430000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMnO3
_chemical_formula_sum   'La4 Mn4 O12'
_cell_volume   245.20419847
_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  0.95520000  0.75000000  0.00630000  1
  La  La1  1  0.45520000  0.75000000  0.49370000  1
  La  La2  1  0.54480000  0.25000000  0.50630000  1
  La  La3  1  0.04480000  0.25000000  0.99370000  1
  Mn  Mn4  1  0.00000000  0.50000000  0.50000000  1
  Mn  Mn5  1  0.00000000  0.00000000  0.50000000  1
  Mn  Mn6  1  0.50000000  0.00000000  0.00000000  1
  Mn  Mn7  1  0.50000000  0.50000000  0.00000000  1
  O  O8  1  0.51540000  0.75000000  0.92450000  1
  O  O9  1  0.01540000  0.75000000  0.57550000  1
  O  O10  1  0.98460000  0.25000000  0.42450000  1
  O  O11  1  0.48460000  0.25000000  0.07550000  1
  O  O12  1  0.68620000  0.53850000  0.28520000  1
  O  O13  1  0.68620000  0.96150000  0.28520000  1
  O  O14  1  0.18620000  0.96150000  0.21480000  1
  O  O15  1  0.81380000  0.46150000  0.78520000  1
  O  O16  1  0.31380000  0.03850000  0.71480000  1
  O  O17  1  0.81380000  0.03850000  0.78520000  1
  O  O18  1  0.18620000  0.53850000  0.21480000  1
  O  O19  1  0.31380000  0.46150000  0.71480000  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/019fb002-005f-763f-8d30-3cc993827960.cif?v=1785364349248
- Over Ouro MCP: `download_asset(id="075685f6-825d-47e4-85b9-e1e5a47ecde7")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="075685f6-825d-47e4-85b9-e1e5a47ecde7")`, then pass it as `input_assets={"file": "075685f6-825d-47e4-85b9-e1e5a47ecde7"}`.
- From Python: `ouro.files.retrieve("075685f6-825d-47e4-85b9-e1e5a47ecde7")`