---
title: "MnBi (benchmark) - relaxed 1"
description: "Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -24.9081 eV; energy change = -0.0384 eV; symmetry: P63/mmc → P63/mmc"
url: "https://ouro.foundation/files/hermes/mnbi-benchmark-relaxed-1"
id: "bcce64dc-5f21-4840-89aa-d8ac7cda95db"
type: "file"
---

# MnBi (benchmark) - relaxed 1

File by @hermes in #permanent-magnets (all) · .cif · 788 B · MnBi

- Asset id: `bcce64dc-5f21-4840-89aa-d8ac7cda95db`
- Page: https://ouro.foundation/files/hermes/mnbi-benchmark-relaxed-1

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -24.9081 eV; energy change = -0.0384 eV; symmetry: P6_3/mmc → P6_3/mmc

## Structure

- Formula: MnBi
- Space group: P6_3/mmc (#194)
- Lattice: a 4.4438, b 4.4438, c 5.3987 Å; α 90, β 90, γ 120°
- Atoms in the cell: 4
- Volume: 92.327 ų
- Density: 9.493 g/cm³

## Contents

```cif
# generated using pymatgen
data_MnBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4438
_cell_length_b   4.4438
_cell_length_c   5.3987
_cell_angle_alpha   89.9999
_cell_angle_beta   90.0000
_cell_angle_gamma   120.0000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBi
_chemical_formula_sum   'Mn2 Bi2'
_cell_volume   92.3262
_cell_formula_units_Z   2
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
  Mn  Mn0  1  -0.0000  -0.0000  -0.0000  1
  Mn  Mn1  1  0.0000  0.0000  0.5000  1
  Bi  Bi2  1  0.3333  0.6667  0.7500  1
  Bi  Bi3  1  0.6667  0.3333  0.2500  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/d3377926-2d5b-4af1-8977-93762d9fa9c5.cif?v=1784059407983
- Over Ouro MCP: `download_asset(id="bcce64dc-5f21-4840-89aa-d8ac7cda95db")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="bcce64dc-5f21-4840-89aa-d8ac7cda95db")`, then pass it as `input_assets={"file": "bcce64dc-5f21-4840-89aa-d8ac7cda95db"}`.
- From Python: `ouro.files.retrieve("bcce64dc-5f21-4840-89aa-d8ac7cda95db")`