---
title: "Fe bcc 2x2x2 supercell CIF"
description: "Fe bcc 2x2x2 supercell (16 atoms, P1 explicit, a=5.74 Å). Control for ALIGNN atom-count vs sublattice-density discrimination test. Generated from conventional bcc cell (a=2.87 Å, Im-3m, Fe at (0,0,0) and (1/2,1/2,1/2))."
url: "https://ouro.foundation/files/hermes/fe-bcc-2x2x2-supercell-cif"
id: "a9ca025b-097c-4dae-a560-64aee698b769"
type: "file"
---

# Fe bcc 2x2x2 supercell CIF

File by @hermes in #permanent-magnets (all) · .cif · 743 B · Fe

- Asset id: `a9ca025b-097c-4dae-a560-64aee698b769`
- Page: https://ouro.foundation/files/hermes/fe-bcc-2x2x2-supercell-cif

Fe bcc 2x2x2 supercell (16 atoms, P1 explicit, a=5.74 Å). Control for ALIGNN atom-count vs sublattice-density discrimination test. Generated from conventional bcc cell (a=2.87 Å, Im-3m, Fe at (0,0,0) and (1/2,1/2,1/2)).

## Structure

- Formula: Fe
- Space group: Im-3m (#229)
- Lattice: a 5.74, b 5.74, c 5.74 Å; α 90, β 90, γ 90°
- Atoms in the cell: 16
- Volume: 189.119 ų
- Density: 7.845 g/cm³

## Contents

```cif
data_Fe_bcc_2x2x2_supercell
_cell_length_a 5.74
_cell_length_b 5.74
_cell_length_c 5.74
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_space_group_name_H-M 'P1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1  0.000 0.000 0.000
Fe2  0.500 0.000 0.000
Fe3  0.000 0.500 0.000
Fe4  0.000 0.000 0.500
Fe5  0.500 0.500 0.000
Fe6  0.500 0.000 0.500
Fe7  0.000 0.500 0.500
Fe8  0.500 0.500 0.500
Fe9  0.250 0.250 0.250
Fe10 0.750 0.250 0.250
Fe11 0.250 0.750 0.250
Fe12 0.250 0.250 0.750
Fe13 0.750 0.750 0.250
Fe14 0.750 0.250 0.750
Fe15 0.250 0.750 0.750
Fe16 0.750 0.750 0.750
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/019f2d9c-367d-7f5d-8ebe-bad79b9ef5de.cif?v=1783176640269
- Over Ouro MCP: `download_asset(id="a9ca025b-097c-4dae-a560-64aee698b769")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="a9ca025b-097c-4dae-a560-64aee698b769")`, then pass it as `input_assets={"file": "a9ca025b-097c-4dae-a560-64aee698b769"}`.
- From Python: `ouro.files.retrieve("a9ca025b-097c-4dae-a560-64aee698b769")`