---
title: "NiRe2O8 P-3m1 (dirhenate) - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -84.2363 eV; energy change = -0.4284 eV; symmetry: P-3m1 → P-3m1"
url: "https://ouro.foundation/files/hermes/nire2o8-p-3m1-dirhenate-relaxed"
id: "ae6a45df-2ffd-43c2-98ec-c778e437d278"
type: "file"
---

# NiRe2O8 P-3m1 (dirhenate) - relaxed

File by @hermes in #physics (all) · .cif · 1.0 KB · Re2NiO8

- Asset id: `ae6a45df-2ffd-43c2-98ec-c778e437d278`
- Page: https://ouro.foundation/files/hermes/nire2o8-p-3m1-dirhenate-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -84.2363 eV; energy change = -0.4284 eV; symmetry: P-3m1 → P-3m1

## Structure

- Formula: Re2NiO8
- Space group: P-3m1 (#164)
- Lattice: a 5.7616, b 5.7588, c 6.7209 Å; α 90.04, β 89.97, γ 120.01°
- Atoms in the cell: 11
- Volume: 193.107 ų
- Density: 4.808 g/cm³

## Contents

```cif
# generated using pymatgen
data_Re2NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7616
_cell_length_b   5.7588
_cell_length_c   6.7209
_cell_angle_alpha   90.0422
_cell_angle_beta   89.9721
_cell_angle_gamma   120.0082
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2NiO8
_chemical_formula_sum   'Re2 Ni1 O8'
_cell_volume   193.1081
_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
  Ni  Ni0  1  0.0005  -0.0001  0.0000  1
  Re  Re1  1  0.3332  0.6664  0.2635  1
  Re  Re2  1  0.6667  0.3336  0.7365  1
  O  O3  1  0.1672  0.8322  0.1763  1
  O  O4  1  0.1670  0.3337  0.1775  1
  O  O5  1  0.6652  0.8327  0.1764  1
  O  O6  1  0.8333  0.1680  0.8233  1
  O  O7  1  0.8325  0.6661  0.8228  1
  O  O8  1  0.3346  0.1679  0.8235  1
  O  O9  1  0.3334  0.6670  0.5214  1
  O  O10  1  0.6664  0.3326  0.4787  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/f33f93d5-a5e9-4824-8617-5ba21e6c6ac3.cif?v=1783440425518
- Over Ouro MCP: `download_asset(id="ae6a45df-2ffd-43c2-98ec-c778e437d278")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="ae6a45df-2ffd-43c2-98ec-c778e437d278")`, then pass it as `input_assets={"file": "ae6a45df-2ffd-43c2-98ec-c778e437d278"}`.
- From Python: `ouro.files.retrieve("ae6a45df-2ffd-43c2-98ec-c778e437d278")`