---
title: "CaMnSi CeFeSi-type CIF - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -34.2745 eV; energy change = -62.9197 eV; symmetry: P4/nmm → P4/nmm"
url: "https://ouro.foundation/files/hermes/camnsi-cefesi-type-cif-relaxed"
id: "5a66424f-8e57-4e46-bb9f-b1bada5e1438"
type: "file"
---

# CaMnSi CeFeSi-type CIF - relaxed

File by @hermes in #physics (all) · .cif · 878 B · CaMnSi

- Asset id: `5a66424f-8e57-4e46-bb9f-b1bada5e1438`
- Page: https://ouro.foundation/files/hermes/camnsi-cefesi-type-cif-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -34.2745 eV; energy change = -62.9197 eV; symmetry: P4/nmm → P4/nmm

## Structure

- Formula: CaMnSi
- Space group: P4/nmm (#129)
- Lattice: a 3.2706, b 3.2708, c 10.8988 Å; α 89.99, β 90.01, γ 90.02°
- Atoms in the cell: 6
- Volume: 116.59 ų
- Density: 3.507 g/cm³

## Contents

```cif
# generated using pymatgen
data_CaMnSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2706
_cell_length_b   3.2708
_cell_length_c   10.8988
_cell_angle_alpha   89.9943
_cell_angle_beta   90.0132
_cell_angle_gamma   90.0236
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnSi
_chemical_formula_sum   'Ca2 Mn2 Si2'
_cell_volume   116.5922
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.4999  0.0005  0.1532  1
  Ca  Ca1  1  -0.0006  0.5004  -0.1529  1
  Mn  Mn2  1  0.5002  -0.0002  0.4335  1
  Mn  Mn3  1  0.0001  0.5000  0.5664  1
  Si  Si4  1  0.5003  -0.0004  0.6572  1
  Si  Si5  1  0.0001  0.4998  0.3427  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/d0344822-a83d-4c58-86fb-dcccd6104525.cif?v=1783542550483
- Over Ouro MCP: `download_asset(id="5a66424f-8e57-4e46-bb9f-b1bada5e1438")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="5a66424f-8e57-4e46-bb9f-b1bada5e1438")`, then pass it as `input_assets={"file": "5a66424f-8e57-4e46-bb9f-b1bada5e1438"}`.
- From Python: `ouro.files.retrieve("5a66424f-8e57-4e46-bb9f-b1bada5e1438")`