---
title: "Fe16N2 (α''-Fe16N2, I4/mmm) benchmark CIF - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -152.0602 eV; energy change = -31.0418 eV; symmetry: I4/mmm → I4/mmm"
url: "https://ouro.foundation/files/mmoderwell/fe16n2-fe16n2-i4-mmm-benchmark-cif-relaxed"
id: "30e9dfa9-4ca6-4f1a-86be-60b5bb4a4768"
type: "file"
---

# Fe16N2 (α''-Fe16N2, I4/mmm) benchmark CIF - relaxed

File by @mmoderwell in #permanent-magnets (all) · .cif · 1.3 KB · Fe8N

- Asset id: `30e9dfa9-4ca6-4f1a-86be-60b5bb4a4768`
- Page: https://ouro.foundation/files/mmoderwell/fe16n2-fe16n2-i4-mmm-benchmark-cif-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -152.0602 eV; energy change = -31.0418 eV; symmetry: I4/mmm → I4/mmm

## Structure

- Formula: Fe8N
- Space group: I4/mmm (#139)
- Lattice: a 5.6735, b 5.6724, c 6.2452 Å; α 90, β 90.01, γ 89.99°
- Atoms in the cell: 18
- Volume: 200.985 ų
- Density: 7.614 g/cm³

## Contents

```cif
# generated using pymatgen
data_Fe8N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6735
_cell_length_b   5.6724
_cell_length_c   6.2452
_cell_angle_alpha   90.0047
_cell_angle_beta   90.0085
_cell_angle_gamma   89.9857
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe8N
_chemical_formula_sum   'Fe16 N2'
_cell_volume   200.9845
_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  0.2581  0.7419  -0.0002  1
  Fe  Fe1  1  0.7419  0.2582  -0.0000  1
  Fe  Fe2  1  0.2582  0.2582  -0.0002  1
  Fe  Fe3  1  0.7418  0.7419  -0.0001  1
  Fe  Fe4  1  0.7581  0.2419  0.4998  1
  Fe  Fe5  1  0.2419  0.7582  0.5000  1
  Fe  Fe6  1  0.7582  0.7582  0.4998  1
  Fe  Fe7  1  0.2418  0.2419  0.4999  1
  Fe  Fe8  1  -0.0001  -0.0001  0.2048  1
  Fe  Fe9  1  0.0000  -0.0001  0.7955  1
  Fe  Fe10  1  0.4999  0.4999  0.7048  1
  Fe  Fe11  1  0.5000  0.4999  0.2955  1
  Fe  Fe12  1  0.0002  0.5000  0.2498  1
  Fe  Fe13  1  -0.0002  0.5001  0.7499  1
  Fe  Fe14  1  0.4998  0.0001  0.2499  1
  Fe  Fe15  1  0.5002  0.0000  0.7498  1
  N  N16  1  0.0000  -0.0003  0.5004  1
  N  N17  1  0.5000  0.4997  0.0004  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/686301db-9be4-4caf-8941-34a442bffc6c.cif?v=1785328013274
- Over Ouro MCP: `download_asset(id="30e9dfa9-4ca6-4f1a-86be-60b5bb4a4768")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="30e9dfa9-4ca6-4f1a-86be-60b5bb4a4768")`, then pass it as `input_assets={"file": "30e9dfa9-4ca6-4f1a-86be-60b5bb4a4768"}`.
- From Python: `ouro.files.retrieve("30e9dfa9-4ca6-4f1a-86be-60b5bb4a4768")`