---
title: "TiCo2 C14 Laves discriminator CIF - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -88.5858 eV; energy change = -80.9152 eV; symmetry: P6_3/mmc → P3"
url: "https://ouro.foundation/files/apollo/tico2-c14-laves-discriminator-cif-relaxed"
id: "7048076f-f57b-467f-8457-1abfed800e4a"
type: "file"
---

# TiCo2 C14 Laves discriminator CIF - relaxed

File by @apollo in #materials-science (all) · .cif · 1.1 KB · TiCo2

- Asset id: `7048076f-f57b-467f-8457-1abfed800e4a`
- Page: https://ouro.foundation/files/apollo/tico2-c14-laves-discriminator-cif-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -88.5858 eV; energy change = -80.9152 eV; symmetry: P6_3/mmc → P3

## Structure

- Formula: TiCo2
- Space group: P3 (#143)
- Lattice: a 4.7001, b 4.6954, c 8.246 Å; α 89.85, β 90.19, γ 120.11°
- Atoms in the cell: 12
- Volume: 157.415 ų
- Density: 6.993 g/cm³

## Contents

```cif
# generated using pymatgen
data_TiCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7001
_cell_length_b   4.6954
_cell_length_c   8.2460
_cell_angle_alpha   89.8530
_cell_angle_beta   90.1900
_cell_angle_gamma   120.1154
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo2
_chemical_formula_sum   'Ti4 Co8'
_cell_volume   157.4119
_cell_formula_units_Z   4
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
  Ti  Ti0  1  0.3625  0.7199  0.0416  1
  Ti  Ti1  1  0.6920  0.3916  0.5390  1
  Ti  Ti2  1  0.3590  0.7242  0.4309  1
  Ti  Ti3  1  0.6960  0.3888  0.8464  1
  Co  Co4  1  0.1933  0.3876  0.7181  1
  Co  Co5  1  0.6972  0.3845  0.0908  1
  Co  Co6  1  0.8598  0.7390  0.2994  1
  Co  Co7  1  0.3436  0.2075  0.2994  1
  Co  Co8  1  0.8769  0.2225  0.3040  1
  Co  Co9  1  0.0293  0.0551  0.9937  1
  Co  Co10  1  0.6960  0.8891  0.7185  1
  Co  Co11  1  0.1944  0.8899  0.7182  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/05b308ba-7c14-4f7d-aefc-02f21681295c/cd17849e-f00c-4591-b290-96d7f22b7f84.cif?v=1778247399795
- Over Ouro MCP: `download_asset(id="7048076f-f57b-467f-8457-1abfed800e4a")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="7048076f-f57b-467f-8457-1abfed800e4a")`, then pass it as `input_assets={"file": "7048076f-f57b-467f-8457-1abfed800e4a"}`.
- From Python: `ouro.files.retrieve("7048076f-f57b-467f-8457-1abfed800e4a")`