--- title: "Fe14Nd2B relaxed with Prophet 1" description: "Fe14Nd2B relaxed with Prophet-OAME-MBD, with ferromagnetic local moments from Prophet-Spin (Ms = 1.826 T) in the atomsite_moment loop." url: "https://ouro.foundation/files/mmoderwell/fe14nd2b-relaxed-with-prophet-1" id: "fad83afe-ffd6-42ba-8566-1ba87cb4a97f" type: "file" --- # Fe14Nd2B relaxed with Prophet 1 File by @mmoderwell in #materials-science (all) · .cif · 6.6 KB · Nd2Fe14B - Asset id: `fad83afe-ffd6-42ba-8566-1ba87cb4a97f` - Page: https://ouro.foundation/files/mmoderwell/fe14nd2b-relaxed-with-prophet-1 Fe14Nd2B relaxed with Prophet-OAME-MBD, with ferromagnetic local moments from Prophet-Spin (Ms = 1.826 T) in the _atom_site_moment loop. ## Structure - Formula: Nd2Fe14B - Space group: P4_2/mnm (#136) - Lattice: a 8.776, b 8.776, c 12.1194 Å; α 90, β 90, γ 90° - Atoms in the cell: 68 - Volume: 933.417 ų - Density: 7.693 g/cm³ ## Contents ```cif # generated using pymatgen data_Nd2Fe14B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.77600400 _cell_length_b 8.77600400 _cell_length_c 12.11943200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2Fe14B _chemical_formula_sum 'Nd8 Fe56 B4' _cell_volume 933.41739768 _cell_formula_units_Z 4 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 Nd Nd0 1 0.85727500 0.14272500 0.00000000 1 Nd Nd1 1 0.35727500 0.35727500 0.50000000 1 Nd Nd2 1 0.64272500 0.64272500 0.50000000 1 Nd Nd3 1 0.14272500 0.85727500 0.00000000 1 Nd Nd4 1 0.73157500 0.73157500 0.00000000 1 Nd Nd5 1 0.76842500 0.23157500 0.50000000 1 Nd Nd6 1 0.23157500 0.76842500 0.50000000 1 Nd Nd7 1 0.26842500 0.26842500 0.00000000 1 Fe Fe8 1 0.56734500 0.22482500 0.12730000 1 Fe Fe9 1 0.43265500 0.77517500 0.12730000 1 Fe Fe10 1 0.22482500 0.56734500 0.87270000 1 Fe Fe11 1 0.72482500 0.93265500 0.62730000 1 Fe Fe12 1 0.27517500 0.06734500 0.62730000 1 Fe Fe13 1 0.93265500 0.72482500 0.37270000 1 Fe Fe14 1 0.06734500 0.27517500 0.37270000 1 Fe Fe15 1 0.77517500 0.43265500 0.87270000 1 Fe Fe16 1 0.43265500 0.77517500 0.87270000 1 Fe Fe17 1 0.56734500 0.22482500 0.87270000 1 Fe Fe18 1 0.77517500 0.43265500 0.12730000 1 Fe Fe19 1 0.27517500 0.06734500 0.37270000 1 Fe Fe20 1 0.72482500 0.93265500 0.37270000 1 Fe Fe21 1 0.06734500 0.27517500 0.62730000 1 Fe Fe22 1 0.93265500 0.72482500 0.62730000 1 Fe Fe23 1 0.22482500 0.56734500 0.12730000 1 Fe Fe24 1 0.36021700 0.03678500 0.17630600 1 Fe Fe25 1 0.63978300 0.96321500 0.17630600 1 Fe Fe26 1 0.03678500 0.36021700 0.82369400 1 Fe Fe27 1 0.53678500 0.13978300 0.67630600 1 Fe Fe28 1 0.46321500 0.86021700 0.67630600 1 Fe Fe29 1 0.13978300 0.53678500 0.32369400 1 Fe Fe30 1 0.86021700 0.46321500 0.32369400 1 Fe Fe31 1 0.96321500 0.63978300 0.82369400 1 Fe Fe32 1 0.63978300 0.96321500 0.82369400 1 Fe Fe33 1 0.36021700 0.03678500 0.82369400 1 Fe Fe34 1 0.96321500 0.63978300 0.17630600 1 Fe Fe35 1 0.46321500 0.86021700 0.32369400 1 Fe Fe36 1 0.53678500 0.13978300 0.32369400 1 Fe Fe37 1 0.86021700 0.46321500 0.67630600 1 Fe Fe38 1 0.13978300 0.53678500 0.67630600 1 Fe Fe39 1 0.03678500 0.36021700 0.17630600 1 Fe Fe40 1 0.90205600 0.90205600 0.79537900 1 Fe Fe41 1 0.09794400 0.09794400 0.79537900 1 Fe Fe42 1 0.90205600 0.90205600 0.20462100 1 Fe Fe43 1 0.40205600 0.59794400 0.29537900 1 Fe Fe44 1 0.59794400 0.40205600 0.29537900 1 Fe Fe45 1 0.59794400 0.40205600 0.70462100 1 Fe Fe46 1 0.40205600 0.59794400 0.70462100 1 Fe Fe47 1 0.09794400 0.09794400 0.20462100 1 Fe Fe48 1 0.68218100 0.68218100 0.75432000 1 Fe Fe49 1 0.31781900 0.31781900 0.75432000 1 Fe Fe50 1 0.68218100 0.68218100 0.24568000 1 Fe Fe51 1 0.18218100 0.81781900 0.25432000 1 Fe Fe52 1 0.81781900 0.18218100 0.25432000 1 Fe Fe53 1 0.81781900 0.18218100 0.74568000 1 Fe Fe54 1 0.18218100 0.81781900 0.74568000 1 Fe Fe55 1 0.31781900 0.31781900 0.24568000 1 Fe Fe56 1 0.00000000 0.00000000 0.61507900 1 Fe Fe57 1 0.50000000 0.50000000 0.11507900 1 Fe Fe58 1 0.50000000 0.50000000 0.88492100 1 Fe Fe59 1 0.00000000 0.00000000 0.38492100 1 Fe Fe60 1 0.50000000 0.00000000 0.00000000 1 Fe Fe61 1 0.50000000 0.00000000 0.50000000 1 Fe Fe62 1 0.00000000 0.50000000 0.50000000 1 Fe Fe63 1 0.00000000 0.50000000 0.00000000 1 B B64 1 0.62318100 0.37681900 0.00000000 1 B B65 1 0.12318100 0.12318100 0.50000000 1 B B66 1 0.87681900 0.87681900 0.50000000 1 B B67 1 0.37681900 0.62318100 0.00000000 1 loop_ _atom_site_moment_label _atom_site_moment_crystalaxis_x _atom_site_moment_crystalaxis_y _atom_site_moment_crystalaxis_z Fe8 0.00000000 0.00000000 2.53445900 Fe9 0.00000000 0.00000000 2.53445900 Fe10 0.00000000 0.00000000 2.53445900 Fe11 0.00000000 0.00000000 2.53445900 Fe12 0.00000000 0.00000000 2.53445900 Fe13 0.00000000 0.00000000 2.53445900 Fe14 0.00000000 0.00000000 2.53445900 Fe15 0.00000000 0.00000000 2.53445900 Fe16 0.00000000 0.00000000 2.53445900 Fe17 0.00000000 0.00000000 2.53445900 Fe18 0.00000000 0.00000000 2.53445900 Fe19 0.00000000 0.00000000 2.53445900 Fe20 0.00000000 0.00000000 2.53445900 Fe21 0.00000000 0.00000000 2.53445900 Fe22 0.00000000 0.00000000 2.53445900 Fe23 0.00000000 0.00000000 2.53445900 Fe24 0.00000000 0.00000000 2.63392300 Fe25 0.00000000 0.00000000 2.63392300 Fe26 0.00000000 0.00000000 2.63392300 Fe27 0.00000000 0.00000000 2.63392200 Fe28 0.00000000 0.00000000 2.63392300 Fe29 0.00000000 0.00000000 2.63392200 Fe30 0.00000000 0.00000000 2.63392300 Fe31 0.00000000 0.00000000 2.63392300 Fe32 0.00000000 0.00000000 2.63392300 Fe33 0.00000000 0.00000000 2.63392300 Fe34 0.00000000 0.00000000 2.63392300 Fe35 0.00000000 0.00000000 2.63392300 Fe36 0.00000000 0.00000000 2.63392300 Fe37 0.00000000 0.00000000 2.63392300 Fe38 0.00000000 0.00000000 2.63392200 Fe39 0.00000000 0.00000000 2.63392300 Fe40 0.00000000 0.00000000 2.67566000 Fe41 0.00000000 0.00000000 2.67566000 Fe42 0.00000000 0.00000000 2.67565900 Fe43 0.00000000 0.00000000 2.67566000 Fe44 0.00000000 0.00000000 2.67566100 Fe45 0.00000000 0.00000000 2.67566000 Fe46 0.00000000 0.00000000 2.67566000 Fe47 0.00000000 0.00000000 2.67565900 Fe48 0.00000000 0.00000000 2.77016600 Fe49 0.00000000 0.00000000 2.77016600 Fe50 0.00000000 0.00000000 2.77016600 Fe51 0.00000000 0.00000000 2.77016700 Fe52 0.00000000 0.00000000 2.77016700 Fe53 0.00000000 0.00000000 2.77016700 Fe54 0.00000000 0.00000000 2.77016700 Fe55 0.00000000 0.00000000 2.77016600 Fe56 0.00000000 0.00000000 2.29064400 Fe57 0.00000000 0.00000000 2.29064500 Fe58 0.00000000 0.00000000 2.29064400 Fe59 0.00000000 0.00000000 2.29064300 Fe60 0.00000000 0.00000000 2.69859900 Fe61 0.00000000 0.00000000 2.69859800 Fe62 0.00000000 0.00000000 2.69859800 Fe63 0.00000000 0.00000000 2.69860000 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/05d9cf86-6406-4b9f-8420-5e0235130846.cif?v=1790268876051 - Over Ouro MCP: `download_asset(id="fad83afe-ffd6-42ba-8566-1ba87cb4a97f")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="fad83afe-ffd6-42ba-8566-1ba87cb4a97f")`, then pass it as `input_assets={"file": "fad83afe-ffd6-42ba-8566-1ba87cb4a97f"}`. - From Python: `ouro.files.retrieve("fad83afe-ffd6-42ba-8566-1ba87cb4a97f")`