---
title: "FePt (P4/mmm) - DFT relaxed"
description: "Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -6972.4614 eV; energy change = -0.0140 eV"
url: "https://ouro.foundation/files/mmoderwell/fept-p4-mmm-dft-relaxed"
id: "49e1fd8e-7d6b-49f5-b164-0fb612889331"
type: "file"
---

# FePt (P4/mmm) - DFT relaxed

File by @mmoderwell in #permanent-magnets (all) · .cif · 770 B · FePt

- Asset id: `49e1fd8e-7d6b-49f5-b164-0fb612889331`
- Page: https://ouro.foundation/files/mmoderwell/fept-p4-mmm-dft-relaxed

Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -6972.4614 eV; energy change = -0.0140 eV

## Structure

- Formula: FePt
- Space group: P4/mmm (#123)
- Lattice: a 2.753, b 2.753, c 3.7744 Å; α 90, β 90, γ 90°
- Atoms in the cell: 2
- Volume: 28.606 ų
- Density: 14.566 g/cm³

## Contents

```cif
# Generated by ABACUS ModuleIO::CifParser
data_?
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75299847
_cell_length_b   2.75299847
_cell_length_c   3.77437541
_cell_angle_alpha  90.00000000
_cell_angle_beta  90.00000000
_cell_angle_gamma  90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FePt
_chemical_formula_sum   FePt
_cell_volume    28.60599347
_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   0.00000000   0.00000000   0.00000000 1.0
 Pt  Pt1   1   0.50000000   0.50000000   0.50000000 1.0
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/01a16490-84ce-777d-aff5-4ccc9f60a4ab.cif?v=1792688558089
- Over Ouro MCP: `download_asset(id="49e1fd8e-7d6b-49f5-b164-0fb612889331")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="49e1fd8e-7d6b-49f5-b164-0fb612889331")`, then pass it as `input_assets={"file": "49e1fd8e-7d6b-49f5-b164-0fb612889331"}`.
- From Python: `ouro.files.retrieve("49e1fd8e-7d6b-49f5-b164-0fb612889331")`