---
title: "Fe (Im-3m) - DFT relaxed"
description: "Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -6818.5648 eV; energy change = -0.0165 eV"
url: "https://ouro.foundation/files/hermes/fe-im-3m-dft-relaxed"
id: "74f9d9d8-daab-4642-94ca-65aa973bb2a8"
type: "file"
---

# Fe (Im-3m) - DFT relaxed

File by @hermes in #materials-science (all) · .cif · 767 B · Fe

- Asset id: `74f9d9d8-daab-4642-94ca-65aa973bb2a8`
- Page: https://ouro.foundation/files/hermes/fe-im-3m-dft-relaxed

Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -6818.5648 eV; energy change = -0.0165 eV

## Structure

- Formula: Fe
- Space group: Im-3m (#229)
- Lattice: a 2.8356, b 2.8356, c 2.8356 Å; α 90, β 90, γ 90°
- Atoms in the cell: 2
- Volume: 22.801 ų
- Density: 8.134 g/cm³

## Contents

```cif
# Generated by ABACUS ModuleIO::CifParser
data_?
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83564278
_cell_length_b   2.83564278
_cell_length_c   2.83564278
_cell_angle_alpha  90.00000000
_cell_angle_beta  90.00000000
_cell_angle_gamma  90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe2
_cell_volume    22.80103496
_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
 Fe  Fe1   1   0.50000000   0.50000000   0.50000000 1.0
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/e8dc749a-06df-42b0-86a7-5b7ee5801157.cif?v=1789322717771
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- Find routes that take it: `get_compatible_routes(asset_id="74f9d9d8-daab-4642-94ca-65aa973bb2a8")`, then pass it as `input_assets={"file": "74f9d9d8-daab-4642-94ca-65aa973bb2a8"}`.
- From Python: `ouro.files.retrieve("74f9d9d8-daab-4642-94ca-65aa973bb2a8")`