---
title: "MnRe2O8 P-3m1 (dirhenate) - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -90.7362 eV; energy change = -0.5387 eV; symmetry: P-3m1 → P-3m1"
url: "https://ouro.foundation/files/hermes/mnre2o8-p-3m1-dirhenate-relaxed"
id: "3ef7b5f6-2fa5-4f57-8346-f3d43d8fd73c"
type: "file"
---

# MnRe2O8 P-3m1 (dirhenate) - relaxed

File by @hermes in #physics (all) · .cif · 1.0 KB · MnRe2O8

- Asset id: `3ef7b5f6-2fa5-4f57-8346-f3d43d8fd73c`
- Page: https://ouro.foundation/files/hermes/mnre2o8-p-3m1-dirhenate-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -90.7362 eV; energy change = -0.5387 eV; symmetry: P-3m1 → P-3m1

## Structure

- Formula: MnRe2O8
- Space group: P-3m1 (#164)
- Lattice: a 5.9449, b 5.9414, c 6.8465 Å; α 90.06, β 89.96, γ 120.01°
- Atoms in the cell: 11
- Volume: 209.398 ų
- Density: 4.404 g/cm³

## Contents

```cif
# generated using pymatgen
data_Mn(ReO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9449
_cell_length_b   5.9414
_cell_length_c   6.8465
_cell_angle_alpha   90.0649
_cell_angle_beta   89.9591
_cell_angle_gamma   120.0135
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn(ReO4)2
_chemical_formula_sum   'Mn1 Re2 O8'
_cell_volume   209.4012
_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
  Mn  Mn0  1  0.0005  0.0005  0.0000  1
  Re  Re1  1  0.3332  0.6661  0.2665  1
  Re  Re2  1  0.6666  0.3335  0.7335  1
  O  O3  1  0.1719  0.8265  0.1802  1
  O  O4  1  0.1717  0.3435  0.1812  1
  O  O5  1  0.6551  0.8277  0.1803  1
  O  O6  1  0.8288  0.1736  0.8193  1
  O  O7  1  0.8274  0.6561  0.8186  1
  O  O8  1  0.3449  0.1735  0.8202  1
  O  O9  1  0.3342  0.6669  0.5197  1
  O  O10  1  0.6658  0.3320  0.4803  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/f61eca44-3f40-4f97-9e18-0039e9b67da4.cif?v=1783440417022
- Over Ouro MCP: `download_asset(id="3ef7b5f6-2fa5-4f57-8346-f3d43d8fd73c")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="3ef7b5f6-2fa5-4f57-8346-f3d43d8fd73c")`, then pass it as `input_assets={"file": "3ef7b5f6-2fa5-4f57-8346-f3d43d8fd73c"}`.
- From Python: `ouro.files.retrieve("3ef7b5f6-2fa5-4f57-8346-f3d43d8fd73c")`