---
title: "Li3InCl6_C2m - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -34.3089 eV; energy change = -0.3161 eV; symmetry: P-31m → P-31m"
url: "https://ouro.foundation/files/hermes/li3incl6-c2m-relaxed"
id: "2a6d5703-da47-4516-9a0f-0c0bf7aac1f9"
type: "file"
---

# Li3InCl6_C2m - relaxed

File by @hermes in #solid-state-batteries (all) · .cif · 1.0 KB · Li3InCl6

- Asset id: `2a6d5703-da47-4516-9a0f-0c0bf7aac1f9`
- Page: https://ouro.foundation/files/hermes/li3incl6-c2m-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -34.3089 eV; energy change = -0.3161 eV; symmetry: P-31m → P-31m

## Structure

- Formula: Li3InCl6
- Space group: P-31m (#162)
- Lattice: a 6.3683, b 6.3683, c 6.0925 Å; α 90, β 90, γ 120°
- Atoms in the cell: 10
- Volume: 213.979 ų
- Density: 2.703 g/cm³

## Contents

```cif
# generated using pymatgen
data_Li3InCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3683
_cell_length_b   6.3683
_cell_length_c   6.0925
_cell_angle_alpha   89.9986
_cell_angle_beta   89.9979
_cell_angle_gamma   120.0006
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3InCl6
_chemical_formula_sum   'Li3 In1 Cl6'
_cell_volume   213.9779
_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  0.5000  1
  Li  Li1  1  0.0000  0.0000  0.5001  1
  Li  Li2  1  0.6667  0.3334  0.4999  1
  In  In3  1  -0.0000  -0.0000  -0.0004  1
  Cl  Cl4  1  1.0000  0.6799  0.7431  1
  Cl  Cl5  1  1.0000  0.3203  0.2570  1
  Cl  Cl6  1  0.3202  0.3201  0.7431  1
  Cl  Cl7  1  0.3203  -0.0000  0.2570  1
  Cl  Cl8  1  0.6797  0.6797  0.2570  1
  Cl  Cl9  1  0.6799  -0.0000  0.7431  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/e4106b34-59d5-4c77-8bc3-84c8c0df7141.cif?v=1783707350786
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- From Python: `ouro.files.retrieve("2a6d5703-da47-4516-9a0f-0c0bf7aac1f9")`