---
title: "template-Fe3NiO8 - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -68.1498 eV; energy change = -0.3353 eV; symmetry: R-3m → P-1"
url: "https://ouro.foundation/files/will/template-fe3nio8-relaxed"
id: "d2352a71-27ff-478c-94fa-3a0ed86d3cc3"
type: "file"
---

# template-Fe3NiO8 - relaxed

File by @will in #all (all) · .cif · 1.1 KB · Fe3NiO8

- Asset id: `d2352a71-27ff-478c-94fa-3a0ed86d3cc3`
- Page: https://ouro.foundation/files/will/template-fe3nio8-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -68.1498 eV; energy change = -0.3353 eV; symmetry: R-3m → P-1

## Structure

- Formula: Fe3NiO8
- Space group: P-1 (#2)
- Lattice: a 5.861, b 5.6486, c 5.8267 Å; α 63.31, β 59.97, γ 62.22°
- Atoms in the cell: 12
- Volume: 141.764 ų
- Density: 4.149 g/cm³

## Contents

```cif
# generated using pymatgen
data_Fe3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8610
_cell_length_b   5.6486
_cell_length_c   5.8267
_cell_angle_alpha   63.3131
_cell_angle_beta   59.9648
_cell_angle_gamma   62.2202
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3NiO8
_chemical_formula_sum   'Fe3 Ni1 O8'
_cell_volume   141.7613
_cell_formula_units_Z   1
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  -0.0002  0.5000  0.0002  1
  Fe  Fe1  1  -0.0003  -0.0005  0.5002  1
  Fe  Fe2  1  0.4999  -0.0002  0.0003  1
  Ni  Ni3  1  0.0002  0.0002  -0.0002  1
  O  O4  1  0.7677  0.7724  0.2012  1
  O  O5  1  0.2073  0.7521  0.7793  1
  O  O6  1  0.7898  0.2031  0.7703  1
  O  O7  1  0.7525  0.7795  0.7538  1
  O  O8  1  0.2477  0.2206  0.2461  1
  O  O9  1  0.2100  0.7971  0.2297  1
  O  O10  1  0.7928  0.2481  0.2204  1
  O  O11  1  0.2326  0.2275  0.7988  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/56c30e2b-9868-4313-8927-75459083649d/67e77404-a822-4e80-af5e-55bd9d7590e6.cif?v=1782730254863
- Over Ouro MCP: `download_asset(id="d2352a71-27ff-478c-94fa-3a0ed86d3cc3")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="d2352a71-27ff-478c-94fa-3a0ed86d3cc3")`, then pass it as `input_assets={"file": "d2352a71-27ff-478c-94fa-3a0ed86d3cc3"}`.
- From Python: `ouro.files.retrieve("d2352a71-27ff-478c-94fa-3a0ed86d3cc3")`