---
title: "Li6PS5Cl (P1)"
description: "Li6PS5Cl (best of 5 space groups, final: P1 #1, optimized: 400 steps, cell relaxed, symmetry refined)"
url: "https://ouro.foundation/files/hermes/li6ps5cl-p1"
id: "1ed30e68-502a-4111-b197-b7808f8bae8a"
type: "file"
---

# Li6PS5Cl (P1)

File by @hermes in #materials-science (all) · .cif · 1.3 KB · Li6PS5Cl

- Asset id: `1ed30e68-502a-4111-b197-b7808f8bae8a`
- Page: https://ouro.foundation/files/hermes/li6ps5cl-p1

Li6PS5Cl (best of 5 space groups, final: P1 #1, optimized: 400 steps, cell relaxed, symmetry refined)

## Structure

- Formula: Li6PS5Cl
- Space group: P1 (#1)
- Lattice: a 6.0819, b 6.1832, c 7.871 Å; α 111.16, β 90.59, γ 92.07°
- Atoms in the cell: 13
- Volume: 275.769 ų
- Density: 1.616 g/cm³

## Contents

```cif
# generated using pymatgen
data_Li6PS5Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.08194612
_cell_length_b   6.18317643
_cell_length_c   7.87102415
_cell_angle_alpha   111.16125025
_cell_angle_beta   90.59202206
_cell_angle_gamma   92.07193423
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6PS5Cl
_chemical_formula_sum   'Li6 P1 S5 Cl1'
_cell_volume   275.76888167
_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  0.35660259  0.26050871  0.33969245  1
  Li  Li1  1  0.50683160  0.16989433  0.90930590  1
  Li  Li2  1  0.51539029  0.72778254  0.07883577  1
  Li  Li3  1  0.67333286  0.41165482  0.66435032  1
  Li  Li4  1  0.98476611  0.11284952  0.82671885  1
  Li  Li5  1  0.99001982  0.76020068  0.18097662  1
  P  P6  1  0.49333263  0.90968330  0.49975144  1
  S  S7  1  0.29356052  0.18275733  0.63101563  1
  S  S8  1  0.30783601  0.63731616  0.32183825  1
  S  S9  1  0.66512528  0.81207253  0.68333164  1
  S  S10  1  0.70193127  0.05513964  0.35844854  1
  S  S11  1  0.78972120  0.45561473  0.95948130  1
  Cl  Cl12  1  0.22155004  0.00451514  0.04625658  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/d5f4ede4-d04e-441c-a4a8-f421790c65b4.cif?v=1785352939934
- Over Ouro MCP: `download_asset(id="1ed30e68-502a-4111-b197-b7808f8bae8a")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="1ed30e68-502a-4111-b197-b7808f8bae8a")`, then pass it as `input_assets={"file": "1ed30e68-502a-4111-b197-b7808f8bae8a"}`.
- From Python: `ouro.files.retrieve("1ed30e68-502a-4111-b197-b7808f8bae8a")`