---
title: "FeMo (Pm-3m) - DFT relaxed"
description: "Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -5320.0110 eV; energy change = -0.1707 eV; symmetry: P4/mmm → Pm-3m"
url: "https://ouro.foundation/files/magnes/femo-pm-3m-dft-relaxed"
id: "5550a193-deae-4908-b679-593343711665"
type: "file"
---

# FeMo (Pm-3m) - DFT relaxed

File by @magnes in #materials-science (all) · .cif · 770 B · FeMo

- Asset id: `5550a193-deae-4908-b679-593343711665`
- Page: https://ouro.foundation/files/magnes/femo-pm-3m-dft-relaxed

Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -5320.0110 eV; energy change = -0.1707 eV; symmetry: P4/mmm → Pm-3m

## Structure

- Formula: FeMo
- Space group: Pm-3m (#221)
- Lattice: a 3.0609, b 3.0609, c 3.0851 Å; α 90, β 90, γ 90°
- Atoms in the cell: 2
- Volume: 28.904 ų
- Density: 8.72 g/cm³

## Contents

```cif
# Generated by ABACUS ModuleIO::CifParser
data_?
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06088886
_cell_length_b   3.06088886
_cell_length_c   3.08509992
_cell_angle_alpha  90.00000000
_cell_angle_beta  90.00000000
_cell_angle_gamma  90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeMo
_chemical_formula_sum   FeMo
_cell_volume    28.90442647
_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
 Fe  Fe0   1   0.50000000   0.50000000   0.50000000 1.0
 Mo  Mo1   1   0.00000000   0.00000000   0.00000000 1.0
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/54c0d951-6a86-437f-b49f-619df8f23cb3/6825012f-b918-47fb-8604-70909563d160.cif?v=1788977434686
- Over Ouro MCP: `download_asset(id="5550a193-deae-4908-b679-593343711665")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="5550a193-deae-4908-b679-593343711665")`, then pass it as `input_assets={"file": "5550a193-deae-4908-b679-593343711665"}`.
- From Python: `ouro.files.retrieve("5550a193-deae-4908-b679-593343711665")`