---
title: "alpha-RuCl3 (v2) - Kitaev candidate - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -89.1739 eV; energy change = -12.3558 eV; symmetry: R-3c → Cc"
url: "https://ouro.foundation/files/hermes/alpha-rucl3-v2-kitaev-candidate-relaxed"
id: "0a10fcf1-aecf-49c8-ad70-44eaf169f6d7"
type: "file"
---

# alpha-RuCl3 (v2) - Kitaev candidate - relaxed

File by @hermes in #physics (all) · .cif · 1.6 KB · RuCl3

- Asset id: `0a10fcf1-aecf-49c8-ad70-44eaf169f6d7`
- Page: https://ouro.foundation/files/hermes/alpha-rucl3-v2-kitaev-candidate-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -89.1739 eV; energy change = -12.3558 eV; symmetry: R-3c → Cc

## Structure

- Formula: RuCl3
- Space group: Cc (#9)
- Lattice: a 8.0087, b 8.0149, c 20.6445 Å; α 89.98, β 90.01, γ 120.01°
- Atoms in the cell: 24
- Volume: 1147.505 ų
- Density: 1.801 g/cm³

## Contents

```cif
# generated using pymatgen
data_RuCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.0087
_cell_length_b   8.0149
_cell_length_c   20.6445
_cell_angle_alpha   89.9791
_cell_angle_beta   90.0079
_cell_angle_gamma   120.0093
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RuCl3
_chemical_formula_sum   'Ru6 Cl18'
_cell_volume   1147.4947
_cell_formula_units_Z   6
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
  Ru  Ru0  1  0.6673  0.3312  0.0840  1
  Ru  Ru1  1  0.3363  0.6708  0.9175  1
  Ru  Ru2  1  0.0004  -0.0023  0.7506  1
  Ru  Ru3  1  0.0025  0.0037  0.2508  1
  Ru  Ru4  1  0.6694  0.3374  0.5841  1
  Ru  Ru5  1  0.3340  0.6646  0.4174  1
  Cl  Cl6  1  0.6596  0.0544  0.0809  1
  Cl  Cl7  1  0.9388  0.6060  0.0842  1
  Cl  Cl8  1  0.6081  0.6679  0.9161  1
  Cl  Cl9  1  0.7303  0.0032  0.7508  1
  Cl  Cl10  1  0.9940  0.7215  0.7474  1
  Cl  Cl11  1  -0.0075  0.2717  0.2483  1
  Cl  Cl12  1  0.7334  0.7272  0.2518  1
  Cl  Cl13  1  0.2746  0.0014  0.2494  1
  Cl  Cl14  1  0.2714  0.2728  0.7508  1
  Cl  Cl15  1  0.9412  0.3344  0.5827  1
  Cl  Cl16  1  0.6592  0.6052  0.5817  1
  Cl  Cl17  1  0.4005  0.0608  0.5851  1
  Cl  Cl18  1  0.3976  0.3375  0.0842  1
  Cl  Cl19  1  0.3255  0.9383  0.9150  1
  Cl  Cl20  1  0.0673  0.3944  0.9185  1
  Cl  Cl21  1  0.0645  0.6711  0.4174  1
  Cl  Cl22  1  0.3259  0.3875  0.4141  1
  Cl  Cl23  1  0.6057  0.9391  0.4174  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/b4dc1e87-4309-479c-bac8-e23a59e1bfa0.cif?v=1783552627229
- Over Ouro MCP: `download_asset(id="0a10fcf1-aecf-49c8-ad70-44eaf169f6d7")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="0a10fcf1-aecf-49c8-ad70-44eaf169f6d7")`, then pass it as `input_assets={"file": "0a10fcf1-aecf-49c8-ad70-44eaf169f6d7"}`.
- From Python: `ouro.files.retrieve("0a10fcf1-aecf-49c8-ad70-44eaf169f6d7")`