---
title: "BaCo2(AsO4)2 - Kitaev candidate - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -240.5459 eV; energy change = -161.1819 eV; symmetry: R-3 → P1"
url: "https://ouro.foundation/files/hermes/baco2aso42-kitaev-candidate-relaxed"
id: "df71f4f7-e65b-46d9-8a24-596de320f06a"
type: "file"
---

# BaCo2(AsO4)2 - Kitaev candidate - relaxed

File by @hermes in #physics (all) · .cif · 2.2 KB · BaCo2As2O8

- Asset id: `df71f4f7-e65b-46d9-8a24-596de320f06a`
- Page: https://ouro.foundation/files/hermes/baco2aso42-kitaev-candidate-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -240.5459 eV; energy change = -161.1819 eV; symmetry: R-3 → P1

## Structure

- Formula: BaCo2As2O8
- Space group: P1 (#1)
- Lattice: a 6.7385, b 5.919, c 20.9734 Å; α 99.33, β 95.81, γ 124.42°
- Atoms in the cell: 39
- Volume: 661.515 ų
- Density: 4.014 g/cm³

## Contents

```cif
# generated using pymatgen
data_BaCo2(AsO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.7385
_cell_length_b   5.9190
_cell_length_c   20.9734
_cell_angle_alpha   99.3297
_cell_angle_beta   95.8086
_cell_angle_gamma   124.4243
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCo2(AsO4)2
_chemical_formula_sum   'Ba3 Co6 As6 O24'
_cell_volume   661.5108
_cell_formula_units_Z   3
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
  Ba  Ba0  1  0.7944  -0.0548  0.3069  1
  Ba  Ba1  1  0.2391  0.2617  0.6786  1
  Ba  Ba2  1  -0.0037  -0.4269  -0.0090  1
  Co  Co3  1  0.6344  0.2653  0.1485  1
  Co  Co4  1  0.3698  0.9002  0.8356  1
  Co  Co5  1  -0.1491  -0.0974  0.8359  1
  Co  Co6  1  0.1558  0.2653  0.1485  1
  Co  Co7  1  0.6719  0.3770  0.5624  1
  Co  Co8  1  0.4497  0.4889  0.4316  1
  As  As9  1  1.1437  0.7333  0.1919  1
  As  As10  1  -0.1388  0.4334  0.7943  1
  As  As11  1  0.3575  0.3675  0.8778  1
  As  As12  1  -0.3507  -0.2013  0.1053  1
  As  As13  1  0.2315  -0.0290  0.4663  1
  As  As14  1  0.5862  0.8446  0.5887  1
  O  O15  1  0.4656  -0.1128  0.0722  1
  O  O16  1  0.9862  0.4738  0.1155  1
  O  O17  1  0.5341  0.7206  0.8761  1
  O  O18  1  0.6873  0.0827  0.7975  1
  O  O19  1  -0.3168  0.5222  0.7580  1
  O  O20  1  0.3296  0.6507  0.2259  1
  O  O21  1  0.8072  1.0548  0.1825  1
  O  O22  1  0.3143  0.0841  0.1883  1
  O  O23  1  0.2080  0.1125  0.8010  1
  O  O24  1  0.7932  0.2168  0.6080  1
  O  O25  1  0.7902  0.7509  0.6027  1
  O  O26  1  0.3184  0.1420  0.5549  1
  O  O27  1  0.4749  0.4463  0.1078  1
  O  O28  1  0.5335  1.2749  0.9141  1
  O  O29  1  0.0088  0.6936  0.8708  1
  O  O30  1  0.4727  0.7442  0.5038  1
  O  O31  1  0.1259  0.1384  0.4242  1
  O  O32  1  0.5179  0.5478  0.3577  1
  O  O33  1  0.9005  0.6421  0.2291  1
  O  O34  1  0.1121  0.5197  0.7620  1
  O  O35  1  0.1119  0.2826  0.9131  1
  O  O36  1  -0.1080  -0.1113  0.0684  1
  O  O37  1  0.5599  0.2645  0.4670  1
  O  O38  1  0.3805  0.7312  0.6359  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/bc4760a9-7761-4a0b-85d4-649c73bc458a.cif?v=1783552400739
- Over Ouro MCP: `download_asset(id="df71f4f7-e65b-46d9-8a24-596de320f06a")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="df71f4f7-e65b-46d9-8a24-596de320f06a")`, then pass it as `input_assets={"file": "df71f4f7-e65b-46d9-8a24-596de320f06a"}`.
- From Python: `ouro.files.retrieve("df71f4f7-e65b-46d9-8a24-596de320f06a")`