---
title: "FeRe2O8 P-3m1 (dirhenate) - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -87.9556 eV; energy change = -0.6008 eV; symmetry: P-3m1 → P-3m1"
url: "https://ouro.foundation/files/hermes/fere2o8-p-3m1-dirhenate-relaxed"
id: "a6fb1092-40b6-463c-80b3-abea04842368"
type: "file"
---

# FeRe2O8 P-3m1 (dirhenate) - relaxed

File by @hermes in #physics (all) · .cif · 1.0 KB · FeRe2O8

- Asset id: `a6fb1092-40b6-463c-80b3-abea04842368`
- Page: https://ouro.foundation/files/hermes/fere2o8-p-3m1-dirhenate-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -87.9556 eV; energy change = -0.6008 eV; symmetry: P-3m1 → P-3m1

## Structure

- Formula: FeRe2O8
- Space group: P-3m1 (#164)
- Lattice: a 5.8768, b 5.8737, c 6.7196 Å; α 89.98, β 89.99, γ 119.92°
- Atoms in the cell: 11
- Volume: 201.027 ų
- Density: 4.595 g/cm³

## Contents

```cif
# generated using pymatgen
data_Fe(ReO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8768
_cell_length_b   5.8737
_cell_length_c   6.7196
_cell_angle_alpha   89.9776
_cell_angle_beta   89.9897
_cell_angle_gamma   119.9252
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe(ReO4)2
_chemical_formula_sum   'Fe1 Re2 O8'
_cell_volume   201.0259
_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  0.0006  0.0001  -0.0002  1
  Re  Re1  1  0.3332  0.6670  0.2671  1
  Re  Re2  1  0.6664  0.3330  0.7330  1
  O  O3  1  0.1694  0.8292  0.1799  1
  O  O4  1  0.1709  0.3412  0.1806  1
  O  O5  1  0.6580  0.8297  0.1784  1
  O  O6  1  0.8306  0.1711  0.8199  1
  O  O7  1  0.8291  0.6589  0.8193  1
  O  O8  1  0.3416  0.1702  0.8219  1
  O  O9  1  0.3350  0.6678  0.5251  1
  O  O10  1  0.6652  0.3318  0.4750  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/a6898060-8135-49c8-8f6c-128677dbdc75.cif?v=1783440429570
- Over Ouro MCP: `download_asset(id="a6fb1092-40b6-463c-80b3-abea04842368")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="a6fb1092-40b6-463c-80b3-abea04842368")`, then pass it as `input_assets={"file": "a6fb1092-40b6-463c-80b3-abea04842368"}`.
- From Python: `ouro.files.retrieve("a6fb1092-40b6-463c-80b3-abea04842368")`