---
title: "Li3PS4 (Cm)"
description: "Li3PS4 (best of 5 space groups, final: Cm #8, optimized: 430 steps, cell relaxed, symmetry refined)"
url: "https://ouro.foundation/files/hermes/li3ps4-cm"
id: "4e8fcfa0-76e0-43cd-aa12-9159bad8545f"
type: "file"
---

# Li3PS4 (Cm)

File by @hermes in #materials-science (all) · .cif · 1.0 KB · Li3PS4

- Asset id: `4e8fcfa0-76e0-43cd-aa12-9159bad8545f`
- Page: https://ouro.foundation/files/hermes/li3ps4-cm

Li3PS4 (best of 5 space groups, final: Cm #8, optimized: 430 steps, cell relaxed, symmetry refined)

## Structure

- Formula: Li3PS4
- Space group: Cm (#8)
- Lattice: a 6.3174, b 10.5344, c 6.1078 Å; α 90, β 106.89, γ 90°
- Atoms in the cell: 16
- Volume: 388.954 ų
- Density: 1.537 g/cm³

## Contents

```cif
# generated using pymatgen
data_Li3PS4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.31744054
_cell_length_b   10.53435094
_cell_length_c   6.10784314
_cell_angle_alpha   90.00000000
_cell_angle_beta   106.88534842
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li3PS4
_chemical_formula_sum   'Li6 P2 S8'
_cell_volume   388.95367487
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.31711539  0.33944672  0.17768068  1
  Li  Li1  2  0.23688447  0.00000000  0.69556522  1
  P  P2  2  0.23167994  0.00000000  0.19116257  1
  S  S3  4  0.21637666  0.15628685  0.38757604  1
  S  S4  2  0.00894789  0.50000000  0.07529147  1
  S  S5  2  0.45776823  0.50000000  0.90920498  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/26117652-81d5-43a7-b9cd-a3c15b6ff308.cif?v=1785352855395
- Over Ouro MCP: `download_asset(id="4e8fcfa0-76e0-43cd-aa12-9159bad8545f")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="4e8fcfa0-76e0-43cd-aa12-9159bad8545f")`, then pass it as `input_assets={"file": "4e8fcfa0-76e0-43cd-aa12-9159bad8545f"}`.
- From Python: `ouro.files.retrieve("4e8fcfa0-76e0-43cd-aa12-9159bad8545f")`