--- title: "Fe22B6W (mp-1224794, MP geometry)" description: "Materials Project structure for mp-1224794 (Fe22B6W, F-43m, 29-atom primitive cell), unmodified from MP's GGA relaxation. Used for the FM vs non-magnetic DFT spin-state comparison." url: "https://ouro.foundation/files/mmoderwell/fe22b6w-mp-1224794-mp-geometry" id: "efd3d729-1fb3-43c0-b582-6e8143483350" type: "file" --- # Fe22B6W (mp-1224794, MP geometry) File by @mmoderwell in #permanent-magnets (all) · .cif · 2.2 KB · Fe22B6W - Asset id: `efd3d729-1fb3-43c0-b582-6e8143483350` - Page: https://ouro.foundation/files/mmoderwell/fe22b6w-mp-1224794-mp-geometry Materials Project structure for mp-1224794 (Fe22B6W, F-43m, 29-atom primitive cell), unmodified from MP's GGA relaxation. Used for the FM vs non-magnetic DFT spin-state comparison. ## Structure - Formula: Fe22B6W - Space group: F-43m (#216) - Lattice: a 7.5033, b 7.5033, c 7.5033 Å; α 60, β 60, γ 60° - Atoms in the cell: 29 - Volume: 298.707 ų - Density: 8.212 g/cm³ ## Contents ```cif # generated using pymatgen data_Fe22B6W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.50331653 _cell_length_b 7.50331653 _cell_length_c 7.50331653 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe22B6W _chemical_formula_sum 'Fe22 B6 W1' _cell_volume 298.70659090 _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 0.00036400 0.00036400 0.34171900 1.0 Fe Fe2 1 0.65755300 0.00036400 0.34171900 1.0 Fe Fe3 1 0.00036400 0.65755300 0.34171900 1.0 Fe Fe4 1 0.65755300 0.34171900 0.00036400 1.0 Fe Fe5 1 0.00036400 0.34171900 0.00036400 1.0 Fe Fe6 1 0.00036400 0.34171900 0.65755300 1.0 Fe Fe7 1 0.34171900 0.65755300 0.00036400 1.0 Fe Fe8 1 0.34171900 0.00036400 0.65755300 1.0 Fe Fe9 1 0.34171900 0.00036400 0.00036400 1.0 Fe Fe10 1 0.00036400 0.00036400 0.65755300 1.0 Fe Fe11 1 0.00036400 0.65755300 0.00036400 1.0 Fe Fe12 1 0.65755300 0.00036400 0.00036400 1.0 Fe Fe13 1 0.61965300 0.61965300 0.14104100 1.0 Fe Fe14 1 0.61965300 0.14104100 0.61965300 1.0 Fe Fe15 1 0.14104100 0.61965300 0.61965300 1.0 Fe Fe16 1 0.61965300 0.61965300 0.61965300 1.0 Fe Fe17 1 0.38315100 0.38315100 0.85054800 1.0 Fe Fe18 1 0.38315100 0.85054800 0.38315100 1.0 Fe Fe19 1 0.85054800 0.38315100 0.38315100 1.0 Fe Fe20 1 0.38315100 0.38315100 0.38315100 1.0 Fe Fe21 1 0.75000000 0.75000000 0.75000000 1.0 B B22 1 0.72419400 0.72419400 0.27580600 1.0 B B23 1 0.27580600 0.72419400 0.27580600 1.0 B B24 1 0.72419400 0.27580600 0.27580600 1.0 B B25 1 0.27580600 0.27580600 0.72419400 1.0 B B26 1 0.72419400 0.27580600 0.72419400 1.0 B B27 1 0.27580600 0.72419400 0.72419400 1.0 W W28 1 0.25000000 0.25000000 0.25000000 1.0 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/01a0d53a-e41e-7b48-832e-cec4534eec30.cif?v=1790283802801 - Over Ouro MCP: `download_asset(id="efd3d729-1fb3-43c0-b582-6e8143483350")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="efd3d729-1fb3-43c0-b582-6e8143483350")`, then pass it as `input_assets={"file": "efd3d729-1fb3-43c0-b582-6e8143483350"}`. - From Python: `ouro.files.retrieve("efd3d729-1fb3-43c0-b582-6e8143483350")`