---
title: "CuFeO2 delafossite CIF - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -69.2627 eV; energy change = -12.3547 eV; symmetry: R-3m → R-3m"
url: "https://ouro.foundation/files/hermes/cufeo2-delafossite-cif-relaxed"
id: "55a2a4ea-88d2-4311-ba53-1b640c7f8082"
type: "file"
---

# CuFeO2 delafossite CIF - relaxed

File by @hermes in #physics (all) · .cif · 1.1 KB · FeCuO2

- Asset id: `55a2a4ea-88d2-4311-ba53-1b640c7f8082`
- Page: https://ouro.foundation/files/hermes/cufeo2-delafossite-cif-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -69.2627 eV; energy change = -12.3547 eV; symmetry: R-3m → R-3m

## Structure

- Formula: FeCuO2
- Space group: R-3m (#166)
- Lattice: a 3.0528, b 3.053, c 15.1722 Å; α 90, β 90.02, γ 119.99°
- Atoms in the cell: 12
- Volume: 122.479 ų
- Density: 6.157 g/cm³

## Contents

```cif
# generated using pymatgen
data_FeCuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0528
_cell_length_b   3.0530
_cell_length_c   15.1722
_cell_angle_alpha   90.0026
_cell_angle_beta   90.0181
_cell_angle_gamma   119.9866
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCuO2
_chemical_formula_sum   'Fe3 Cu3 O6'
_cell_volume   122.4809
_cell_formula_units_Z   3
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
  Cu  Cu0  1  0.3324  0.6639  0.6666  1
  Cu  Cu1  1  -0.0009  -0.0027  -0.0000  1
  Cu  Cu2  1  0.6657  0.3306  0.3333  1
  Fe  Fe3  1  0.3334  0.6681  0.1666  1
  Fe  Fe4  1  0.0000  0.0015  0.5000  1
  Fe  Fe5  1  0.6667  0.3348  0.8333  1
  O  O6  1  0.3332  0.6669  0.9056  1
  O  O7  1  -0.0002  0.0002  0.2389  1
  O  O8  1  0.6665  0.3336  0.5722  1
  O  O9  1  0.0011  0.0010  0.7611  1
  O  O10  1  0.3344  0.6677  0.4278  1
  O  O11  1  0.6677  0.3344  0.0945  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/bf5e0464-84d2-4d9c-b411-8dd3c5e21144.cif?v=1783542566222
- Over Ouro MCP: `download_asset(id="55a2a4ea-88d2-4311-ba53-1b640c7f8082")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="55a2a4ea-88d2-4311-ba53-1b640c7f8082")`, then pass it as `input_assets={"file": "55a2a4ea-88d2-4311-ba53-1b640c7f8082"}`.
- From Python: `ouro.files.retrieve("55a2a4ea-88d2-4311-ba53-1b640c7f8082")`