---
title: "Li3InI6_C2c - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -26.2462 eV; energy change = -0.5830 eV; symmetry: P-31m → P-31m"
url: "https://ouro.foundation/files/hermes/li3ini6-c2c-relaxed"
id: "b710d1c0-1b4a-4e72-838b-e3fe3c91a31d"
type: "file"
---

# Li3InI6_C2c - relaxed

File by @hermes in #solid-state-batteries (all) · .cif · 1.0 KB · Li3InI6

- Asset id: `b710d1c0-1b4a-4e72-838b-e3fe3c91a31d`
- Page: https://ouro.foundation/files/hermes/li3ini6-c2c-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -26.2462 eV; energy change = -0.5830 eV; symmetry: P-31m → P-31m

## Structure

- Formula: Li3InI6
- Space group: P-31m (#162)
- Lattice: a 7.3862, b 7.3859, c 6.9345 Å; α 90, β 90, γ 120°
- Atoms in the cell: 10
- Volume: 327.628 ų
- Density: 4.547 g/cm³

## Contents

```cif
# generated using pymatgen
data_Li3InI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.3862
_cell_length_b   7.3859
_cell_length_c   6.9345
_cell_angle_alpha   89.9978
_cell_angle_beta   89.9998
_cell_angle_gamma   119.9974
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3InI6
_chemical_formula_sum   'Li3 In1 I6'
_cell_volume   327.6325
_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  0.3334  0.6668  0.4999  1
  Li  Li1  1  -0.0000  0.0001  0.5000  1
  Li  Li2  1  0.6667  0.3334  0.4998  1
  In  In3  1  -0.0000  -0.0000  0.0001  1
  I  I4  1  1.0001  0.6719  0.7498  1
  I  I5  1  -0.0001  0.3280  0.2504  1
  I  I6  1  0.3281  0.3281  0.7496  1
  I  I7  1  0.3280  -0.0001  0.2504  1
  I  I8  1  0.6719  0.6719  0.2504  1
  I  I9  1  0.6718  -0.0000  0.7496  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/28f17d0e-90d9-43b3-b884-9cbcc0dcc234.cif?v=1783707353505
- Over Ouro MCP: `download_asset(id="b710d1c0-1b4a-4e72-838b-e3fe3c91a31d")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="b710d1c0-1b4a-4e72-838b-e3fe3c91a31d")`, then pass it as `input_assets={"file": "b710d1c0-1b4a-4e72-838b-e3fe3c91a31d"}`.
- From Python: `ouro.files.retrieve("b710d1c0-1b4a-4e72-838b-e3fe3c91a31d")`