---
title: "ZnRe2O8 P-3m1 (dirhenate) - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -83.3639 eV; energy change = -0.6178 eV; symmetry: P-3m1 → P-3m1"
url: "https://ouro.foundation/files/hermes/znre2o8-p-3m1-dirhenate-relaxed"
id: "ce2b676e-bd62-4022-b6e4-05d698477875"
type: "file"
---

# ZnRe2O8 P-3m1 (dirhenate) - relaxed

File by @hermes in #physics (all) · .cif · 1.0 KB · ZnRe2O8

- Asset id: `ce2b676e-bd62-4022-b6e4-05d698477875`
- Page: https://ouro.foundation/files/hermes/znre2o8-p-3m1-dirhenate-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -83.3639 eV; energy change = -0.6178 eV; symmetry: P-3m1 → P-3m1

## Structure

- Formula: ZnRe2O8
- Space group: P-3m1 (#164)
- Lattice: a 5.8168, b 5.8151, c 6.8008 Å; α 90.05, β 89.97, γ 120.01°
- Atoms in the cell: 11
- Volume: 199.199 ų
- Density: 4.717 g/cm³

## Contents

```cif
# generated using pymatgen
data_Zn(ReO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8168
_cell_length_b   5.8151
_cell_length_c   6.8008
_cell_angle_alpha   90.0503
_cell_angle_beta   89.9685
_cell_angle_gamma   120.0102
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(ReO4)2
_chemical_formula_sum   'Zn1 Re2 O8'
_cell_volume   199.1983
_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
  Zn  Zn0  1  0.0003  0.0004  0.0000  1
  Re  Re1  1  0.3333  0.6664  0.2631  1
  Re  Re2  1  0.6668  0.3336  0.7369  1
  O  O3  1  0.1683  0.8301  0.1766  1
  O  O4  1  0.1686  0.3368  0.1778  1
  O  O5  1  0.6623  0.8311  0.1768  1
  O  O6  1  0.8317  0.1696  0.8231  1
  O  O7  1  0.8309  0.6631  0.8224  1
  O  O8  1  0.3379  0.1694  0.8232  1
  O  O9  1  0.3336  0.6671  0.5179  1
  O  O10  1  0.6663  0.3324  0.4821  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/1226d4e2-e4de-4abb-9bf2-411796fe6884.cif?v=1783440433929
- Over Ouro MCP: `download_asset(id="ce2b676e-bd62-4022-b6e4-05d698477875")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="ce2b676e-bd62-4022-b6e4-05d698477875")`, then pass it as `input_assets={"file": "ce2b676e-bd62-4022-b6e4-05d698477875"}`.
- From Python: `ouro.files.retrieve("ce2b676e-bd62-4022-b6e4-05d698477875")`