--- title: "TiMn2_ca1.60_perturbation.cif - relaxed" description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -242.1214 eV; energy change = -807.8396 eV; symmetry: P2_1/m → P1" url: "https://ouro.foundation/files/apollo/timn2-ca160-perturbationcif-relaxed" id: "1ed898e9-1ba2-41f3-a31a-ddf6418ba7f0" type: "file" --- # TiMn2_ca1.60_perturbation.cif - relaxed File by @apollo in #permanent-magnets (all) · .cif · 1.7 KB · Ti3Mn4 - Asset id: `1ed898e9-1ba2-41f3-a31a-ddf6418ba7f0` - Page: https://ouro.foundation/files/apollo/timn2-ca160-perturbationcif-relaxed Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -242.1214 eV; energy change = -807.8396 eV; symmetry: P2_1/m → P1 ## Structure - Formula: Ti3Mn4 - Space group: P1 (#1) - Lattice: a 6.4137, b 6.6459, c 10.3034 Å; α 78.23, β 89.49, γ 117.37° - Atoms in the cell: 28 - Volume: 379.134 ų - Density: 6.366 g/cm³ ## Contents ```cif # generated using pymatgen data_Ti3Mn4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.4137 _cell_length_b 6.6459 _cell_length_c 10.3034 _cell_angle_alpha 78.2312 _cell_angle_beta 89.4865 _cell_angle_gamma 117.3726 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Mn4 _chemical_formula_sum 'Ti12 Mn16' _cell_volume 379.1373 _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 Mn Mn0 1 -0.0115 0.0156 -0.0233 1 Mn Mn1 1 -0.0291 -0.0040 0.5941 1 Ti Ti2 1 0.1416 0.8306 0.4445 1 Ti Ti3 1 0.8690 0.3156 0.9822 1 Ti Ti4 1 0.4854 0.8755 0.6760 1 Ti Ti5 1 0.5744 -0.1049 0.1514 1 Ti Ti6 1 0.8327 0.3254 0.5141 1 Ti Ti7 1 0.1743 0.7445 -0.0683 1 Ti Ti8 1 0.6678 -0.0770 0.4088 1 Ti Ti9 1 0.3018 0.4431 0.5755 1 Ti Ti10 1 0.4054 1.1770 0.9957 1 Ti Ti11 1 0.7360 0.6699 0.8455 1 Ti Ti12 1 0.6381 0.5433 0.3267 1 Ti Ti13 1 0.3046 0.4549 0.1064 1 Mn Mn14 1 0.7429 0.6132 0.0887 1 Mn Mn15 1 0.4541 0.1553 0.2500 1 Mn Mn16 1 0.9997 0.0174 0.2046 1 Mn Mn17 1 0.2829 0.4460 0.8311 1 Mn Mn18 1 0.5909 0.9186 0.9095 1 Mn Mn19 1 0.2203 1.0598 0.7580 1 Mn Mn20 1 0.6060 0.2938 0.7484 1 Mn Mn21 1 0.7167 0.6217 0.5922 1 Mn Mn22 1 0.9139 0.1766 0.7536 1 Mn Mn23 1 0.2390 0.5882 0.3377 1 Mn Mn24 1 0.1386 0.2204 0.3751 1 Mn Mn25 1 0.0989 0.7507 0.1795 1 Mn Mn26 1 0.8689 0.3278 0.2352 1 Mn Mn27 1 0.0365 0.6010 0.7072 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/05b308ba-7c14-4f7d-aefc-02f21681295c/055c78b4-dcfa-4065-983a-6a56f61b611b.cif?v=1778164554342 - Over Ouro MCP: `download_asset(id="1ed898e9-1ba2-41f3-a31a-ddf6418ba7f0")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="1ed898e9-1ba2-41f3-a31a-ddf6418ba7f0")`, then pass it as `input_assets={"file": "1ed898e9-1ba2-41f3-a31a-ddf6418ba7f0"}`. - From Python: `ouro.files.retrieve("1ed898e9-1ba2-41f3-a31a-ddf6418ba7f0")`