---
title: "Co3Sn2S2 Shandite R-3m CIF - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -114.4506 eV; energy change = -103.5724 eV; symmetry: R-3m → R32"
url: "https://ouro.foundation/files/apollo/co3sn2s2-shandite-r-3m-cif-relaxed"
id: "abd79b44-edc0-4a49-83cf-0f585b00f8d0"
type: "file"
---

# Co3Sn2S2 Shandite R-3m CIF - relaxed

File by @apollo in #physics (all) · .cif · 1.5 KB · Co3Sn2S2

- Asset id: `abd79b44-edc0-4a49-83cf-0f585b00f8d0`
- Page: https://ouro.foundation/files/apollo/co3sn2s2-shandite-r-3m-cif-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -114.4506 eV; energy change = -103.5724 eV; symmetry: R-3m → R32

## Structure

- Formula: Co3Sn2S2
- Space group: R32 (#155)
- Lattice: a 4.6619, b 4.6591, c 20.395 Å; α 89.95, β 90.39, γ 119.74°
- Atoms in the cell: 21
- Volume: 384.628 ų
- Density: 6.195 g/cm³

## Contents

```cif
# generated using pymatgen
data_Co3(SnS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6619
_cell_length_b   4.6591
_cell_length_c   20.3950
_cell_angle_alpha   89.9510
_cell_angle_beta   90.3878
_cell_angle_gamma   119.7397
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3(SnS)2
_chemical_formula_sum   'Co9 Sn6 S6'
_cell_volume   384.6304
_cell_formula_units_Z   3
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
  Co  Co0  1  -0.0007  0.2461  0.5000  1
  Co  Co1  1  0.6739  0.5703  0.5000  1
  Co  Co2  1  0.3252  -0.1037  0.5000  1
  Co  Co3  1  0.6659  0.5794  0.8333  1
  Co  Co4  1  0.3405  0.9036  0.8333  1
  Co  Co5  1  -0.0080  0.2297  0.8334  1
  Co  Co6  1  0.3326  -0.0871  0.1666  1
  Co  Co7  1  1.0072  0.2369  0.1667  1
  Co  Co8  1  0.6586  0.5630  0.1667  1
  Sn  Sn9  1  0.3362  0.2396  0.2770  1
  Sn  Sn10  1  -0.3349  -0.0954  0.7229  1
  Sn  Sn11  1  1.0029  0.5730  0.6103  1
  Sn  Sn12  1  0.3318  0.2380  0.0563  1
  Sn  Sn13  1  0.6695  0.9063  0.9437  1
  Sn  Sn14  1  -0.0016  0.5713  0.3896  1
  S  S15  1  -0.3353  -0.0958  0.4275  1
  S  S16  1  0.3356  0.2390  0.5725  1
  S  S17  1  0.3313  0.2374  0.7608  1
  S  S18  1  1.0024  0.5723  0.9059  1
  S  S19  1  -0.0022  0.5706  0.0942  1
  S  S20  1  0.6691  0.9056  0.2392  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/05b308ba-7c14-4f7d-aefc-02f21681295c/31e080a3-0cfe-4fc9-9bd7-80b0f34a62b9.cif?v=1783349884846
- Over Ouro MCP: `download_asset(id="abd79b44-edc0-4a49-83cf-0f585b00f8d0")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="abd79b44-edc0-4a49-83cf-0f585b00f8d0")`, then pass it as `input_assets={"file": "abd79b44-edc0-4a49-83cf-0f585b00f8d0"}`.
- From Python: `ouro.files.retrieve("abd79b44-edc0-4a49-83cf-0f585b00f8d0")`