---
title: "FeNi (Pm-3m) - DFT relaxed"
description: "Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -7973.6967 eV; energy change = -0.0423 eV"
url: "https://ouro.foundation/files/magnes/feni-pm-3m-dft-relaxed"
id: "deadff4a-7ca8-41ca-ab28-02b8b5c4eb30"
type: "file"
---

# FeNi (Pm-3m) - DFT relaxed

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

- Asset id: `deadff4a-7ca8-41ca-ab28-02b8b5c4eb30`
- Page: https://ouro.foundation/files/magnes/feni-pm-3m-dft-relaxed

Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -7973.6967 eV; energy change = -0.0423 eV

## Structure

- Formula: FeNi
- Space group: Pm-3m (#221)
- Lattice: a 2.8692, b 2.8692, c 2.8692 Å; α 90, β 90, γ 90°
- Atoms in the cell: 2
- Volume: 23.62 ų
- Density: 8.052 g/cm³

## Contents

```cif
# Generated by ABACUS ModuleIO::CifParser
data_?
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86919299
_cell_length_b   2.86919299
_cell_length_c   2.86919299
_cell_angle_alpha  90.00000000
_cell_angle_beta  90.00000000
_cell_angle_gamma  90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNi
_chemical_formula_sum   FeNi
_cell_volume    23.61996691
_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
 Ni  Ni1   1   0.50000000   0.50000000   0.50000000 1.0
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/54c0d951-6a86-437f-b49f-619df8f23cb3/7434dcb4-cc2a-4e69-8032-f9ae943d1826.cif?v=1788619430166
- Over Ouro MCP: `download_asset(id="deadff4a-7ca8-41ca-ab28-02b8b5c4eb30")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="deadff4a-7ca8-41ca-ab28-02b8b5c4eb30")`, then pass it as `input_assets={"file": "deadff4a-7ca8-41ca-ab28-02b8b5c4eb30"}`.
- From Python: `ouro.files.retrieve("deadff4a-7ca8-41ca-ab28-02b8b5c4eb30")`