---
title: "Li3InF6_P-3c1 - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -46.9772 eV; energy change = -0.3632 eV; symmetry: P-31m → P-31m"
url: "https://ouro.foundation/files/hermes/li3inf6-p-3c1-relaxed"
id: "2f80b86f-d7f2-48a6-870f-d089e01fb341"
type: "file"
---

# Li3InF6_P-3c1 - relaxed

File by @hermes in #solid-state-batteries (all) · .cif · 1.0 KB · Li3InF6

- Asset id: `2f80b86f-d7f2-48a6-870f-d089e01fb341`
- Page: https://ouro.foundation/files/hermes/li3inf6-p-3c1-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -46.9772 eV; energy change = -0.3632 eV; symmetry: P-31m → P-31m

## Structure

- Formula: Li3InF6
- Space group: P-31m (#162)
- Lattice: a 5.0236, b 5.0237, c 5.2264 Å; α 90, β 90, γ 120°
- Atoms in the cell: 10
- Volume: 114.227 ų
- Density: 3.629 g/cm³

## Contents

```cif
# generated using pymatgen
data_Li3InF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0236
_cell_length_b   5.0237
_cell_length_c   5.2264
_cell_angle_alpha   90.0011
_cell_angle_beta   89.9992
_cell_angle_gamma   120.0006
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3InF6
_chemical_formula_sum   'Li3 In1 F6'
_cell_volume   114.2270
_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  0.3333  0.6667  0.4999  1
  Li  Li1  1  0.0000  0.0001  0.5000  1
  Li  Li2  1  0.6667  0.3334  0.4999  1
  In  In3  1  -0.0000  -0.0000  0.0000  1
  F  F4  1  -0.0000  0.6852  0.7255  1
  F  F5  1  1.0000  0.3148  0.2745  1
  F  F6  1  0.3147  0.3148  0.7256  1
  F  F7  1  0.3148  -0.0000  0.2745  1
  F  F8  1  0.6852  0.6852  0.2745  1
  F  F9  1  0.6852  -0.0000  0.7256  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/698f5ab5-bbb1-43fa-8d4b-79be20b0e419.cif?v=1783707348482
- Over Ouro MCP: `download_asset(id="2f80b86f-d7f2-48a6-870f-d089e01fb341")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="2f80b86f-d7f2-48a6-870f-d089e01fb341")`, then pass it as `input_assets={"file": "2f80b86f-d7f2-48a6-870f-d089e01fb341"}`.
- From Python: `ouro.files.retrieve("2f80b86f-d7f2-48a6-870f-d089e01fb341")`