---
title: "TiCu2 C14 - input CIF - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -64.7618 eV; energy change = -0.7170 eV; symmetry: P63/mmc → P63/mmc"
url: "https://ouro.foundation/files/hermes/ticu2-c14-input-cif-relaxed"
id: "54327120-be8a-47d4-9d8e-0ea26bc9b86b"
type: "file"
---

# TiCu2 C14 - input CIF - relaxed

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

- Asset id: `54327120-be8a-47d4-9d8e-0ea26bc9b86b`
- Page: https://ouro.foundation/files/hermes/ticu2-c14-input-cif-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -64.7618 eV; energy change = -0.7170 eV; symmetry: P6_3/mmc → P6_3/mmc

## Structure

- Formula: TiCu2
- Space group: P6_3/mmc (#194)
- Lattice: a 4.9133, b 4.9138, c 7.8977 Å; α 90, β 90, γ 120°
- Atoms in the cell: 12
- Volume: 165.125 ų
- Density: 7.038 g/cm³

## Contents

```cif
# generated using pymatgen
data_TiCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9133
_cell_length_b   4.9138
_cell_length_c   7.8977
_cell_angle_alpha   90.0041
_cell_angle_beta   90.0054
_cell_angle_gamma   120.0020
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu2
_chemical_formula_sum   'Ti4 Cu8'
_cell_volume   165.1238
_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  0.4457  1
  Ti  Ti1  1  0.6668  0.3335  0.9457  1
  Ti  Ti2  1  0.6668  0.3336  0.5544  1
  Ti  Ti3  1  0.3332  0.6667  0.0544  1
  Cu  Cu4  1  -0.0000  -0.0001  0.5001  1
  Cu  Cu5  1  0.0000  -0.0001  0.0001  1
  Cu  Cu6  1  0.8303  0.6606  0.2499  1
  Cu  Cu7  1  0.1697  0.8304  0.7499  1
  Cu  Cu8  1  0.1695  0.3389  0.7500  1
  Cu  Cu9  1  0.8306  0.1696  0.2499  1
  Cu  Cu10  1  0.3391  0.1696  0.2500  1
  Cu  Cu11  1  0.6607  0.8305  0.7499  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/0a92ab6b-8809-48b9-b070-83b413392551.cif?v=1778347105771
- Over Ouro MCP: `download_asset(id="54327120-be8a-47d4-9d8e-0ea26bc9b86b")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="54327120-be8a-47d4-9d8e-0ea26bc9b86b")`, then pass it as `input_assets={"file": "54327120-be8a-47d4-9d8e-0ea26bc9b86b"}`.
- From Python: `ouro.files.retrieve("54327120-be8a-47d4-9d8e-0ea26bc9b86b")`