---
title: "template-Li5Fe4As4O16F - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -180.6889 eV; energy change = -10.7295 eV; symmetry: I-4 → I-4"
url: "https://ouro.foundation/files/will/template-li5fe4as4o16f-relaxed"
id: "a791907a-6091-4327-87f9-07c2522e317d"
type: "file"
---

# template-Li5Fe4As4O16F - relaxed

File by @will in #all (all) · .cif · 1.8 KB · Li5Fe4As4O16F

- Asset id: `a791907a-6091-4327-87f9-07c2522e317d`
- Page: https://ouro.foundation/files/will/template-li5fe4as4o16f-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -180.6889 eV; energy change = -10.7295 eV; symmetry: I-4 → I-4

## Structure

- Formula: Li5Fe4As4O16F
- Space group: I-4 (#82)
- Lattice: a 8.5899, b 8.5888, c 8.5905 Å; α 96.15, β 96.15, γ 141.79°
- Atoms in the cell: 30
- Volume: 370.39 ų
- Density: 3.733 g/cm³

## Contents

```cif
# generated using pymatgen
data_Li5Fe4As4O16F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.5899
_cell_length_b   8.5888
_cell_length_c   8.5905
_cell_angle_alpha   96.1482
_cell_angle_beta   96.1485
_cell_angle_gamma   141.7953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Fe4As4O16F
_chemical_formula_sum   'Li5 Fe4 As4 O16 F1'
_cell_volume   370.3892
_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
  Li  Li0  1  0.4997  0.4998  0.0000  1
  Li  Li1  1  0.1099  0.4543  0.4244  1
  Li  Li2  1  0.3146  0.8901  0.3444  1
  Li  Li3  1  0.5460  -0.0297  0.6557  1
  Li  Li4  1  1.0299  0.6856  0.5757  1
  Fe  Fe5  1  0.8125  0.0876  0.0191  1
  Fe  Fe6  1  0.9126  0.9317  0.7248  1
  Fe  Fe7  1  0.2065  0.1874  0.2752  1
  Fe  Fe8  1  0.0680  0.7931  0.9809  1
  As  As9  1  0.6477  0.8155  0.3439  1
  As  As10  1  0.6961  0.3522  0.1679  1
  As  As11  1  0.1845  0.5284  0.8322  1
  As  As12  1  0.4717  0.3039  0.6561  1
  O  O13  1  0.4041  0.5126  0.1934  1
  O  O14  1  0.8781  0.0817  0.2630  1
  O  O15  1  0.1423  0.6239  0.9872  1
  O  O16  1  0.3764  0.3638  0.5186  1
  O  O17  1  0.4878  0.8317  0.4280  1
  O  O18  1  0.9404  0.5124  0.3440  1
  O  O19  1  0.7887  0.5954  0.1085  1
  O  O20  1  0.3848  0.1216  0.2035  1
  O  O21  1  0.9184  0.1814  0.7965  1
  O  O22  1  0.4872  0.6806  0.8916  1
  O  O23  1  0.1684  0.5964  0.6561  1
  O  O24  1  0.4037  0.0598  0.5720  1
  O  O25  1  0.8451  0.8576  0.4812  1
  O  O26  1  0.6369  0.1554  0.0128  1
  O  O27  1  0.8187  0.6153  0.7368  1
  O  O28  1  0.3193  0.2110  0.8066  1
  F  F29  1  -0.0002  -0.0004  -0.0001  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/56c30e2b-9868-4313-8927-75459083649d/83033464-abd9-4216-8610-1f7a1b0f0476.cif?v=1782718365723
- Over Ouro MCP: `download_asset(id="a791907a-6091-4327-87f9-07c2522e317d")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="a791907a-6091-4327-87f9-07c2522e317d")`, then pass it as `input_assets={"file": "a791907a-6091-4327-87f9-07c2522e317d"}`.
- From Python: `ouro.files.retrieve("a791907a-6091-4327-87f9-07c2522e317d")`