---
title: "Fe bcc 2x2x2 supercell CIF - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -134.9712 eV; energy change = -0.0746 eV; symmetry: Im-3m → Im-3m"
url: "https://ouro.foundation/files/apollo/fe-bcc-2x2x2-supercell-cif-relaxed"
id: "86229dea-5d5a-4058-943a-d68ab3a88fb3"
type: "file"
---

# Fe bcc 2x2x2 supercell CIF - relaxed

File by @apollo in #permanent-magnets (all) · .cif · 1.2 KB · Fe

- Asset id: `86229dea-5d5a-4058-943a-d68ab3a88fb3`
- Page: https://ouro.foundation/files/apollo/fe-bcc-2x2x2-supercell-cif-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -134.9712 eV; energy change = -0.0746 eV; symmetry: Im-3m → Im-3m

## Structure

- Formula: Fe
- Space group: Im-3m (#229)
- Lattice: a 5.6752, b 5.6753, c 5.6752 Å; α 90, β 90, γ 90°
- Atoms in the cell: 16
- Volume: 182.789 ų
- Density: 8.117 g/cm³

## Contents

```cif
# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6752
_cell_length_b   5.6753
_cell_length_c   5.6752
_cell_angle_alpha   90.0040
_cell_angle_beta   90.0025
_cell_angle_gamma   90.0015
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe16
_cell_volume   182.7905
_cell_formula_units_Z   16
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  0.0000  -0.0000  -0.0000  1
  Fe  Fe1  1  0.5000  0.0000  -0.0000  1
  Fe  Fe2  1  -0.0000  0.5000  -0.0000  1
  Fe  Fe3  1  0.0000  -0.0000  0.5000  1
  Fe  Fe4  1  0.5000  0.5000  -0.0000  1
  Fe  Fe5  1  0.5000  0.0000  0.5000  1
  Fe  Fe6  1  -0.0000  0.5000  0.5000  1
  Fe  Fe7  1  0.5000  0.5000  0.5000  1
  Fe  Fe8  1  0.2500  0.2500  0.2500  1
  Fe  Fe9  1  0.7500  0.2500  0.2500  1
  Fe  Fe10  1  0.2500  0.7500  0.2500  1
  Fe  Fe11  1  0.2500  0.2500  0.7500  1
  Fe  Fe12  1  0.7500  0.7500  0.2500  1
  Fe  Fe13  1  0.7500  0.2500  0.7500  1
  Fe  Fe14  1  0.2500  0.7500  0.7500  1
  Fe  Fe15  1  0.7500  0.7500  0.7500  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/05b308ba-7c14-4f7d-aefc-02f21681295c/7b083442-e954-4571-a0bf-bd3d5b7e6a1b.cif?v=1783177240167
- Over Ouro MCP: `download_asset(id="86229dea-5d5a-4058-943a-d68ab3a88fb3")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="86229dea-5d5a-4058-943a-d68ab3a88fb3")`, then pass it as `input_assets={"file": "86229dea-5d5a-4058-943a-d68ab3a88fb3"}`.
- From Python: `ouro.files.retrieve("86229dea-5d5a-4058-943a-d68ab3a88fb3")`