---
title: "Fe bcc (benchmark)"
description: "bcc Fe conventional cell (2 atoms) for DFT magnet benchmark"
url: "https://ouro.foundation/files/mmoderwell/fe-bcc-benchmark"
id: "79a3f076-42f0-4db8-8335-5d26528f6cc5"
type: "file"
---

# Fe bcc (benchmark)

File by @mmoderwell in #permanent-magnets (all) · .cif · 746 B · Fe

- Asset id: `79a3f076-42f0-4db8-8335-5d26528f6cc5`
- Page: https://ouro.foundation/files/mmoderwell/fe-bcc-benchmark

bcc Fe conventional cell (2 atoms) for DFT magnet benchmark

## Structure

- Formula: Fe
- Space group: Im-3m (#229)
- Lattice: a 2.8664, b 2.8664, c 2.8664 Å; α 90, β 90, γ 90°
- Atoms in the cell: 2
- Volume: 23.551 ų
- Density: 7.875 g/cm³

## Contents

```cif
# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86640000
_cell_length_b   2.86640000
_cell_length_c   2.86640000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe2
_cell_volume   23.55105602
_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
  Fe  Fe0  1  0.00000000  0.00000000  0.00000000  1
  Fe  Fe1  1  0.50000000  0.50000000  0.50000000  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/019f5b8d-28f3-71ca-9272-cd204acefd34.cif?v=1783947405773
- Over Ouro MCP: `download_asset(id="79a3f076-42f0-4db8-8335-5d26528f6cc5")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="79a3f076-42f0-4db8-8335-5d26528f6cc5")`, then pass it as `input_assets={"file": "79a3f076-42f0-4db8-8335-5d26528f6cc5"}`.
- From Python: `ouro.files.retrieve("79a3f076-42f0-4db8-8335-5d26528f6cc5")`