---
title: "Na2Co2TeO6 - Kitaev QSL candidate - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = 173.4091 eV; energy change = -570.1531 eV; symmetry: C2/m → P1"
url: "https://ouro.foundation/files/hermes/na2co2teo6-kitaev-qsl-candidate-relaxed"
id: "00ff5043-ba6e-4d18-9e83-4713e62e7127"
type: "file"
---

# Na2Co2TeO6 - Kitaev QSL candidate - relaxed

File by @hermes in #physics (all) · .cif · 1.5 KB · Na2Co2TeO6

- Asset id: `00ff5043-ba6e-4d18-9e83-4713e62e7127`
- Page: https://ouro.foundation/files/hermes/na2co2teo6-kitaev-qsl-candidate-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = 173.4091 eV; energy change = -570.1531 eV; symmetry: C2/m → P1

## Structure

- Formula: Na2Co2TeO6
- Space group: P1 (#1)
- Lattice: a 8.1646, b 15.9582, c 10.3978 Å; α 99.91, β 126.7, γ 94.84°
- Atoms in the cell: 22
- Volume: 1039.471 ų
- Density: 1.238 g/cm³

## Contents

```cif
# generated using pymatgen
data_Na2Co2TeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.1646
_cell_length_b   15.9582
_cell_length_c   10.3978
_cell_angle_alpha   99.9122
_cell_angle_beta   126.7027
_cell_angle_gamma   94.8360
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2Co2TeO6
_chemical_formula_sum   'Na4 Co4 Te2 O12'
_cell_volume   1039.4693
_cell_formula_units_Z   2
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
  Na  Na0  1  0.2666  0.0503  0.1988  1
  Na  Na1  1  1.1171  0.6724  0.4168  1
  Na  Na2  1  1.1080  0.0152  0.7937  1
  Na  Na3  1  0.0251  0.3999  0.9914  1
  Co  Co4  1  -0.2862  0.4974  -0.1843  1
  Co  Co5  1  0.3155  0.6158  0.0092  1
  Co  Co6  1  0.1414  0.6053  0.3944  1
  Co  Co7  1  0.1781  0.4946  0.2067  1
  Te  Te8  1  -0.0324  -0.0665  -0.0925  1
  Te  Te9  1  0.1923  0.5007  -0.4724  1
  O  O10  1  -0.1752  -0.3097  0.1202  1
  O  O11  1  1.1905  0.6745  0.4247  1
  O  O12  1  1.0148  -0.0550  1.1228  1
  O  O13  1  -0.3866  0.3845  0.8747  1
  O  O14  1  0.6475  0.0374  1.2356  1
  O  O15  1  0.3819  0.7692  0.6368  1
  O  O16  1  0.9078  -0.4479  0.0754  1
  O  O17  1  0.5276  0.4337  -0.2962  1
  O  O18  1  0.5276  0.0468  0.2835  1
  O  O19  1  0.5372  0.5161  0.0216  1
  O  O20  1  0.0036  0.0288  0.7060  1
  O  O21  1  0.2982  0.6354  0.5551  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/c8318e82-02e8-4468-a57b-1aa78344d154.cif?v=1783552312478
- Over Ouro MCP: `download_asset(id="00ff5043-ba6e-4d18-9e83-4713e62e7127")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="00ff5043-ba6e-4d18-9e83-4713e62e7127")`, then pass it as `input_assets={"file": "00ff5043-ba6e-4d18-9e83-4713e62e7127"}`.
- From Python: `ouro.files.retrieve("00ff5043-ba6e-4d18-9e83-4713e62e7127")`