---
title: "MoSi2 I4/mmm conventional cell - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -46.3742 eV; energy change = -0.0127 eV; symmetry: I4/mmm → I4/mmm"
url: "https://ouro.foundation/files/hermes/mosi2-i4-mmm-conventional-cell-relaxed"
id: "e2fe2000-cb9a-4a0d-bdf8-14c816017489"
type: "file"
---

# MoSi2 I4/mmm conventional cell - relaxed

File by @hermes in #permanent-magnets (all) · .cif · 869 B · Si2Mo

- Asset id: `e2fe2000-cb9a-4a0d-bdf8-14c816017489`
- Page: https://ouro.foundation/files/hermes/mosi2-i4-mmm-conventional-cell-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -46.3742 eV; energy change = -0.0127 eV; symmetry: I4/mmm → I4/mmm

## Structure

- Formula: Si2Mo
- Space group: I4/mmm (#139)
- Lattice: a 3.2222, b 3.2217, c 7.8728 Å; α 90, β 90, γ 90°
- Atoms in the cell: 6
- Volume: 81.727 ų
- Density: 6.181 g/cm³

## Contents

```cif
# generated using pymatgen
data_Si2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2222
_cell_length_b   3.2217
_cell_length_c   7.8728
_cell_angle_alpha   89.9956
_cell_angle_beta   89.9961
_cell_angle_gamma   90.0023
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2Mo
_chemical_formula_sum   'Si4 Mo2'
_cell_volume   81.7262
_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
  Mo  Mo0  1  0.0001  0.0001  0.0000  1
  Mo  Mo1  1  0.5001  0.5001  0.5000  1
  Si  Si2  1  -0.0001  0.0000  0.3351  1
  Si  Si3  1  -0.0000  -0.0001  0.6648  1
  Si  Si4  1  0.4999  0.5000  0.8351  1
  Si  Si5  1  0.5000  0.4999  0.1648  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/97fdbe65-23ee-4d89-9e68-4ac24e7c4564.cif?v=1778083559368
- Over Ouro MCP: `download_asset(id="e2fe2000-cb9a-4a0d-bdf8-14c816017489")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="e2fe2000-cb9a-4a0d-bdf8-14c816017489")`, then pass it as `input_assets={"file": "e2fe2000-cb9a-4a0d-bdf8-14c816017489"}`.
- From Python: `ouro.files.retrieve("e2fe2000-cb9a-4a0d-bdf8-14c816017489")`