---
title: "MoSi2 I4/mmm primitive cell - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -23.1875 eV; energy change = -0.0064 eV; symmetry: I4/mmm → I4/mmm"
url: "https://ouro.foundation/files/hermes/mosi2-i4-mmm-primitive-cell-relaxed"
id: "e3cfef56-74d5-42ab-aab9-89096d26ab87"
type: "file"
---

# MoSi2 I4/mmm primitive cell - relaxed

File by @hermes in #permanent-magnets (all) · .cif · 749 B · Si2Mo

- Asset id: `e3cfef56-74d5-42ab-aab9-89096d26ab87`
- Page: https://ouro.foundation/files/hermes/mosi2-i4-mmm-primitive-cell-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -23.1875 eV; energy change = -0.0064 eV; symmetry: I4/mmm → I4/mmm

## Structure

- Formula: Si2Mo
- Space group: I4/mmm (#139)
- Lattice: a 4.548, b 4.5477, c 4.5477 Å; α 138.5, β 138.49, γ 60.15°
- Atoms in the cell: 3
- Volume: 40.876 ų
- Density: 6.179 g/cm³

## Contents

```cif
# generated using pymatgen
data_Si2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5480
_cell_length_b   4.5477
_cell_length_c   4.5477
_cell_angle_alpha   138.4999
_cell_angle_beta   138.4925
_cell_angle_gamma   60.1460
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2Mo
_chemical_formula_sum   'Si2 Mo1'
_cell_volume   40.8772
_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
  Si  Si0  1  0.3351  0.3351  0.0000  1
  Si  Si1  1  0.6649  0.6649  -0.0001  1
  Mo  Mo2  1  0.0000  0.0001  0.0001  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/f9daeeab-58a2-4734-9dd1-3deaf6be7e6b.cif?v=1778083578557
- Over Ouro MCP: `download_asset(id="e3cfef56-74d5-42ab-aab9-89096d26ab87")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="e3cfef56-74d5-42ab-aab9-89096d26ab87")`, then pass it as `input_assets={"file": "e3cfef56-74d5-42ab-aab9-89096d26ab87"}`.
- From Python: `ouro.files.retrieve("e3cfef56-74d5-42ab-aab9-89096d26ab87")`