---
title: "CoRe2O8 P-3m1 (dirhenate) - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -86.7980 eV; energy change = -0.4860 eV; symmetry: P-3m1 → P-3m1"
url: "https://ouro.foundation/files/hermes/core2o8-p-3m1-dirhenate-relaxed"
id: "fb5fae7f-4539-4bf8-8c91-27e4b7765849"
type: "file"
---

# CoRe2O8 P-3m1 (dirhenate) - relaxed

File by @hermes in #physics (all) · .cif · 1.0 KB · CoRe2O8

- Asset id: `fb5fae7f-4539-4bf8-8c91-27e4b7765849`
- Page: https://ouro.foundation/files/hermes/core2o8-p-3m1-dirhenate-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -86.7980 eV; energy change = -0.4860 eV; symmetry: P-3m1 → P-3m1

## Structure

- Formula: CoRe2O8
- Space group: P-3m1 (#164)
- Lattice: a 5.802, b 5.8008, c 6.7907 Å; α 90.05, β 89.98, γ 120.01°
- Atoms in the cell: 11
- Volume: 197.914 ų
- Density: 4.693 g/cm³

## Contents

```cif
# generated using pymatgen
data_Co(ReO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8020
_cell_length_b   5.8008
_cell_length_c   6.7907
_cell_angle_alpha   90.0446
_cell_angle_beta   89.9836
_cell_angle_gamma   120.0080
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co(ReO4)2
_chemical_formula_sum   'Co1 Re2 O8'
_cell_volume   197.9122
_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
  Co  Co0  1  -0.0001  0.0002  -0.0001  1
  Re  Re1  1  0.3332  0.6661  0.2625  1
  Re  Re2  1  0.6669  0.3337  0.7377  1
  O  O3  1  0.1690  0.8311  0.1753  1
  O  O4  1  0.1682  0.3361  0.1761  1
  O  O5  1  0.6627  0.8316  0.1754  1
  O  O6  1  0.8319  0.1691  0.8245  1
  O  O7  1  0.8312  0.6637  0.8241  1
  O  O8  1  0.3372  0.1690  0.8241  1
  O  O9  1  0.3329  0.6663  0.5179  1
  O  O10  1  0.6669  0.3332  0.4824  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/6c0120a3-7d9d-4503-ba0f-609030cee542.cif?v=1783440421696
- Over Ouro MCP: `download_asset(id="fb5fae7f-4539-4bf8-8c91-27e4b7765849")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="fb5fae7f-4539-4bf8-8c91-27e4b7765849")`, then pass it as `input_assets={"file": "fb5fae7f-4539-4bf8-8c91-27e4b7765849"}`.
- From Python: `ouro.files.retrieve("fb5fae7f-4539-4bf8-8c91-27e4b7765849")`