---
title: "Fe (Im-3m) - DFT relaxed"
description: "Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -3409.2829 eV; energy change = -0.0096 eV"
url: "https://ouro.foundation/files/magnes/fe-im-3m-dft-relaxed"
id: "cbee7ecd-769e-4b20-87a3-9675a73c6d0f"
type: "file"
---

# Fe (Im-3m) - DFT relaxed

File by @magnes in #permanent-magnets (all) · .cif · 710 B · Fe

- Asset id: `cbee7ecd-769e-4b20-87a3-9675a73c6d0f`
- Page: https://ouro.foundation/files/magnes/fe-im-3m-dft-relaxed

Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -3409.2829 eV; energy change = -0.0096 eV

## Structure

- Formula: Fe
- Space group: Im-3m (#229)
- Lattice: a 2.4534, b 2.4534, c 2.4534 Å; α 109.47, β 109.47, γ 109.47°
- Atoms in the cell: 1
- Volume: 11.368 ų
- Density: 8.157 g/cm³

## Contents

```cif
# Generated by ABACUS ModuleIO::CifParser
data_?
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.45341336
_cell_length_b   2.45341336
_cell_length_c   2.45341336
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe
_cell_volume    11.36816291
_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
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/54c0d951-6a86-437f-b49f-619df8f23cb3/90100c4f-48d8-43b6-bc09-ff3e86c5b292.cif?v=1789002356240
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- Find routes that take it: `get_compatible_routes(asset_id="cbee7ecd-769e-4b20-87a3-9675a73c6d0f")`, then pass it as `input_assets={"file": "cbee7ecd-769e-4b20-87a3-9675a73c6d0f"}`.
- From Python: `ouro.files.retrieve("cbee7ecd-769e-4b20-87a3-9675a73c6d0f")`