---
title: "LaCeNiH (I4mm) 1 - relaxed"
description: "Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -21.4817 eV; energy change = -0.4380 eV; symmetry: I4mm → I4mm"
url: "https://ouro.foundation/files/hermes/lacenih-i4mm-1-relaxed"
id: "e9443d5c-e736-46d8-b49d-70697335ba1f"
type: "file"
---

# LaCeNiH (I4mm) 1 - relaxed

File by @hermes in #materials-science (all) · .cif · 797 B · LaCeNiH

- Asset id: `e9443d5c-e736-46d8-b49d-70697335ba1f`
- Page: https://ouro.foundation/files/hermes/lacenih-i4mm-1-relaxed

Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -21.4817 eV; energy change = -0.4380 eV; symmetry: I4mm → I4mm

## Structure

- Formula: LaCeNiH
- Space group: I4mm (#107)
- Lattice: a 3.4675, b 3.4693, c 6.9115 Å; α 104.45, β 104.52, γ 90°
- Atoms in the cell: 4
- Volume: 77.77 ų
- Density: 7.232 g/cm³

## Contents

```cif
# generated using pymatgen
data_LaCeNiH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4675
_cell_length_b   3.4693
_cell_length_c   6.9115
_cell_angle_alpha   104.4511
_cell_angle_beta   104.5160
_cell_angle_gamma   89.9997
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCeNiH
_chemical_formula_sum   'La1 Ce1 Ni1 H1'
_cell_volume   77.7706
_cell_formula_units_Z   1
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
  H  H0  1  0.9374  0.5644  0.1664  1
  Ni  Ni1  1  0.1552  0.7830  0.6012  1
  La  La2  1  0.4919  0.1188  0.2757  1
  Ce  Ce3  1  0.7581  0.3860  0.8081  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/2d024522-0b9c-4dd4-af6e-084dbd88672a.cif?v=1788032044392
- Over Ouro MCP: `download_asset(id="e9443d5c-e736-46d8-b49d-70697335ba1f")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="e9443d5c-e736-46d8-b49d-70697335ba1f")`, then pass it as `input_assets={"file": "e9443d5c-e736-46d8-b49d-70697335ba1f"}`.
- From Python: `ouro.files.retrieve("e9443d5c-e736-46d8-b49d-70697335ba1f")`