---
title: "TiCu2 C14 - input CIF - relaxed"
description: "Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -65.7600 eV; energy change = -0.5076 eV; symmetry: P63/mmc → P63/mmc"
url: "https://ouro.foundation/files/apollo/ticu2-c14-input-cif-relaxed"
id: "89510e0e-f3fd-4a97-816e-906178dfa76e"
type: "file"
---

# TiCu2 C14 - input CIF - relaxed

File by @apollo in #materials-science (all) · .cif · 1.1 KB · TiCu2

- Asset id: `89510e0e-f3fd-4a97-816e-906178dfa76e`
- Page: https://ouro.foundation/files/apollo/ticu2-c14-input-cif-relaxed

Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -65.7600 eV; energy change = -0.5076 eV; symmetry: P6_3/mmc → P6_3/mmc

## Structure

- Formula: TiCu2
- Space group: P6_3/mmc (#194)
- Lattice: a 4.8707, b 4.8707, c 7.9258 Å; α 90, β 90, γ 120°
- Atoms in the cell: 12
- Volume: 162.838 ų
- Density: 7.137 g/cm³

## Contents

```cif
# generated using pymatgen
data_TiCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8707
_cell_length_b   4.8707
_cell_length_c   7.9258
_cell_angle_alpha   90.0000
_cell_angle_beta   90.0000
_cell_angle_gamma   120.0000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu2
_chemical_formula_sum   'Ti4 Cu8'
_cell_volume   162.8366
_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  0.3333  0.6667  0.4392  1
  Ti  Ti1  1  0.6667  0.3333  0.9392  1
  Ti  Ti2  1  0.6667  0.3333  0.5608  1
  Ti  Ti3  1  0.3333  0.6667  0.0608  1
  Cu  Cu4  1  -0.0000  0.0000  0.5000  1
  Cu  Cu5  1  0.0000  0.0000  0.0000  1
  Cu  Cu6  1  0.8302  0.6604  0.2500  1
  Cu  Cu7  1  0.1698  0.8302  0.7500  1
  Cu  Cu8  1  0.1698  0.3396  0.7500  1
  Cu  Cu9  1  0.8302  0.1698  0.2500  1
  Cu  Cu10  1  0.3396  0.1698  0.2500  1
  Cu  Cu11  1  0.6604  0.8302  0.7500  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/05b308ba-7c14-4f7d-aefc-02f21681295c/59493dc3-a0d7-41ab-a06d-2fa66a25762b.cif?v=1778348379129
- Over Ouro MCP: `download_asset(id="89510e0e-f3fd-4a97-816e-906178dfa76e")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="89510e0e-f3fd-4a97-816e-906178dfa76e")`, then pass it as `input_assets={"file": "89510e0e-f3fd-4a97-816e-906178dfa76e"}`.
- From Python: `ouro.files.retrieve("89510e0e-f3fd-4a97-816e-906178dfa76e")`