--- title: "Mn2Sb (Amm2) - relaxed - 3x3x3 supercell - relaxed" description: "Cell + Ionic relaxation with MACE-OMAT small; 0.03 eV/Å threshold; final energy = -1132.4692 eV; energy change = -5.2953 eV; symmetry: Amm2 → Amm2" url: "https://ouro.foundation/files/mmoderwell/mn2sb-amm2-relaxed-3x3x3-supercell-relaxed" id: "3be39045-1b85-42ed-aa61-6050672a5ed9" type: "file" --- # Mn2Sb (Amm2) - relaxed - 3x3x3 supercell - relaxed File by @mmoderwell in #materials-science (all) · .cif · 7.2 KB · Mn2Sb - Asset id: `3be39045-1b85-42ed-aa61-6050672a5ed9` - Page: https://ouro.foundation/files/mmoderwell/mn2sb-amm2-relaxed-3x3x3-supercell-relaxed Cell + Ionic relaxation with MACE-OMAT small; 0.03 eV/Å threshold; final energy = -1132.4692 eV; energy change = -5.2953 eV; symmetry: Amm2 → Amm2 ## Structure - Formula: Mn2Sb - Space group: Amm2 (#38) - Lattice: a 9.2141, b 9.1145, c 33.3624 Å; α 90, β 90, γ 90° - Atoms in the cell: 162 - Volume: 2801.838 ų - Density: 7.413 g/cm³ ## Contents ```cif # generated using pymatgen data_Mn2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.2141 _cell_length_b 9.1145 _cell_length_c 33.3624 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2Sb _chemical_formula_sum 'Mn108 Sb54' _cell_volume 2801.8347 _cell_formula_units_Z 54 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 -0.0000 0.0000 0.3311 1 Mn Mn1 1 0.0000 0.0000 0.6644 1 Mn Mn2 1 -0.0000 0.0000 0.9977 1 Mn Mn3 1 0.0000 0.3333 0.3311 1 Mn Mn4 1 -0.0000 0.3333 0.6644 1 Mn Mn5 1 -0.0000 0.3333 0.9977 1 Mn Mn6 1 -0.0000 0.6667 0.3311 1 Mn Mn7 1 0.0000 0.6667 0.6644 1 Mn Mn8 1 -0.0000 0.6666 0.9977 1 Mn Mn9 1 0.3333 -0.0000 0.3311 1 Mn Mn10 1 0.3333 0.0000 0.6644 1 Mn Mn11 1 0.3333 -0.0000 0.9977 1 Mn Mn12 1 0.3333 0.3333 0.3311 1 Mn Mn13 1 0.3333 0.3333 0.6644 1 Mn Mn14 1 0.3333 0.3333 0.9977 1 Mn Mn15 1 0.3333 0.6667 0.3311 1 Mn Mn16 1 0.3333 0.6667 0.6644 1 Mn Mn17 1 0.3334 0.6667 0.9977 1 Mn Mn18 1 0.6667 0.0000 0.3311 1 Mn Mn19 1 0.6667 -0.0000 0.6644 1 Mn Mn20 1 0.6667 -0.0000 0.9977 1 Mn Mn21 1 0.6667 0.3333 0.3311 1 Mn Mn22 1 0.6667 0.3333 0.6644 1 Mn Mn23 1 0.6666 0.3333 0.9977 1 Mn Mn24 1 0.6667 0.6667 0.3311 1 Mn Mn25 1 0.6668 0.6667 0.6644 1 Mn Mn26 1 0.6666 0.6667 0.9977 1 Mn Mn27 1 -0.0000 0.1667 0.1644 1 Mn Mn28 1 0.0000 0.1666 0.4977 1 Mn Mn29 1 0.0000 0.1666 0.8311 1 Mn Mn30 1 -0.0000 0.5000 0.1644 1 Mn Mn31 1 0.0000 0.5000 0.4977 1 Mn Mn32 1 -0.0000 0.5000 0.8311 1 Mn Mn33 1 -0.0000 0.8333 0.1644 1 Mn Mn34 1 -0.0000 0.8333 0.4977 1 Mn Mn35 1 0.0000 0.8333 0.8310 1 Mn Mn36 1 0.3333 0.1666 0.1644 1 Mn Mn37 1 0.3333 0.1667 0.4977 1 Mn Mn38 1 0.3333 0.1666 0.8310 1 Mn Mn39 1 0.3334 0.5000 0.1644 1 Mn Mn40 1 0.3333 0.5000 0.4977 1 Mn Mn41 1 0.3333 0.5000 0.8311 1 Mn Mn42 1 0.3333 0.8334 0.1644 1 Mn Mn43 1 0.3333 0.8333 0.4977 1 Mn Mn44 1 0.3333 0.8334 0.8310 1 Mn Mn45 1 0.6667 0.1666 0.1644 1 Mn Mn46 1 0.6667 0.1666 0.4977 1 Mn Mn47 1 0.6667 0.1666 0.8311 1 Mn Mn48 1 0.6667 0.5000 0.1644 1 Mn Mn49 1 0.6666 0.5000 0.4977 1 Mn Mn50 1 0.6667 0.5000 0.8311 1 Mn Mn51 1 0.6667 0.8333 0.1644 1 Mn Mn52 1 0.6667 0.8333 0.4977 1 Mn Mn53 1 0.6667 0.8333 0.8311 1 Mn Mn54 1 0.1666 0.0000 0.1198 1 Mn Mn55 1 0.1667 -0.0000 0.4531 1 Mn Mn56 1 0.1667 0.0000 0.7864 1 Mn Mn57 1 0.1667 0.3333 0.1198 1 Mn Mn58 1 0.1667 0.3333 0.4531 1 Mn Mn59 1 0.1667 0.3333 0.7865 1 Mn Mn60 1 0.1667 0.6667 0.1198 1 Mn Mn61 1 0.1666 0.6667 0.4531 1 Mn Mn62 1 0.1667 0.6667 0.7864 1 Mn Mn63 1 0.5000 0.0000 0.1198 1 Mn Mn64 1 0.5000 -0.0000 0.4531 1 Mn Mn65 1 0.5000 -0.0000 0.7864 1 Mn Mn66 1 0.5000 0.3333 0.1198 1 Mn Mn67 1 0.5000 0.3333 0.4531 1 Mn Mn68 1 0.5000 0.3334 0.7864 1 Mn Mn69 1 0.5000 0.6667 0.1198 1 Mn Mn70 1 0.5000 0.6667 0.4531 1 Mn Mn71 1 0.5000 0.6667 0.7864 1 Mn Mn72 1 0.8333 -0.0000 0.1198 1 Mn Mn73 1 0.8333 0.0000 0.4531 1 Mn Mn74 1 0.8333 -0.0000 0.7865 1 Mn Mn75 1 0.8334 0.3333 0.1198 1 Mn Mn76 1 0.8334 0.3333 0.4531 1 Mn Mn77 1 0.8333 0.3333 0.7865 1 Mn Mn78 1 0.8333 0.6667 0.1198 1 Mn Mn79 1 0.8333 0.6666 0.4531 1 Mn Mn80 1 0.8333 0.6667 0.7865 1 Mn Mn81 1 0.1667 0.1666 0.2864 1 Mn Mn82 1 0.1667 0.1667 0.6198 1 Mn Mn83 1 0.1666 0.1667 0.9531 1 Mn Mn84 1 0.1667 0.5000 0.2864 1 Mn Mn85 1 0.1667 0.5000 0.6198 1 Mn Mn86 1 0.1667 0.5000 0.9531 1 Mn Mn87 1 0.1667 0.8334 0.2864 1 Mn Mn88 1 0.1667 0.8333 0.6198 1 Mn Mn89 1 0.1666 0.8333 0.9531 1 Mn Mn90 1 0.5000 0.1667 0.2864 1 Mn Mn91 1 0.5000 0.1666 0.6198 1 Mn Mn92 1 0.5000 0.1666 0.9531 1 Mn Mn93 1 0.5000 0.5000 0.2864 1 Mn Mn94 1 0.5000 0.5000 0.6198 1 Mn Mn95 1 0.5000 0.5000 0.9531 1 Mn Mn96 1 0.5000 0.8334 0.2864 1 Mn Mn97 1 0.5000 0.8333 0.6198 1 Mn Mn98 1 0.5000 0.8334 0.9531 1 Mn Mn99 1 0.8333 0.1666 0.2864 1 Mn Mn100 1 0.8333 0.1667 0.6198 1 Mn Mn101 1 0.8333 0.1667 0.9531 1 Mn Mn102 1 0.8333 0.5000 0.2864 1 Mn Mn103 1 0.8333 0.5000 0.6198 1 Mn Mn104 1 0.8333 0.5000 0.9531 1 Mn Mn105 1 0.8333 0.8334 0.2864 1 Mn Mn106 1 0.8334 0.8334 0.6198 1 Mn Mn107 1 0.8333 0.8333 0.9531 1 Sb Sb108 1 0.1666 -0.0000 0.2157 1 Sb Sb109 1 0.1667 -0.0000 0.5490 1 Sb Sb110 1 0.1667 -0.0000 0.8824 1 Sb Sb111 1 0.1667 0.3333 0.2157 1 Sb Sb112 1 0.1667 0.3333 0.5490 1 Sb Sb113 1 0.1667 0.3333 0.8824 1 Sb Sb114 1 0.1667 0.6666 0.2157 1 Sb Sb115 1 0.1666 0.6666 0.5490 1 Sb Sb116 1 0.1667 0.6667 0.8824 1 Sb Sb117 1 0.5000 -0.0000 0.2157 1 Sb Sb118 1 0.5000 -0.0000 0.5490 1 Sb Sb119 1 0.5000 -0.0000 0.8823 1 Sb Sb120 1 0.5000 0.3333 0.2157 1 Sb Sb121 1 0.5000 0.3333 0.5490 1 Sb Sb122 1 0.5000 0.3333 0.8823 1 Sb Sb123 1 0.5000 0.6667 0.2157 1 Sb Sb124 1 0.5000 0.6667 0.5490 1 Sb Sb125 1 0.5000 0.6667 0.8823 1 Sb Sb126 1 0.8333 -0.0000 0.2157 1 Sb Sb127 1 0.8334 -0.0000 0.5490 1 Sb Sb128 1 0.8334 -0.0000 0.8824 1 Sb Sb129 1 0.8333 0.3333 0.2157 1 Sb Sb130 1 0.8333 0.3333 0.5490 1 Sb Sb131 1 0.8333 0.3333 0.8824 1 Sb Sb132 1 0.8334 0.6667 0.2157 1 Sb Sb133 1 0.8333 0.6667 0.5490 1 Sb Sb134 1 0.8333 0.6667 0.8824 1 Sb Sb135 1 0.1667 0.1667 0.0490 1 Sb Sb136 1 0.1666 0.1667 0.3824 1 Sb Sb137 1 0.1666 0.1667 0.7157 1 Sb Sb138 1 0.1667 0.5000 0.0490 1 Sb Sb139 1 0.1667 0.5000 0.3824 1 Sb Sb140 1 0.1666 0.5000 0.7157 1 Sb Sb141 1 0.1667 0.8333 0.0490 1 Sb Sb142 1 0.1666 0.8333 0.3824 1 Sb Sb143 1 0.1667 0.8333 0.7157 1 Sb Sb144 1 0.5000 0.1667 0.0490 1 Sb Sb145 1 0.5000 0.1667 0.3824 1 Sb Sb146 1 0.4999 0.1667 0.7157 1 Sb Sb147 1 0.5000 0.5000 0.0491 1 Sb Sb148 1 0.5000 0.5000 0.3824 1 Sb Sb149 1 0.5000 0.5000 0.7157 1 Sb Sb150 1 0.5000 0.8334 0.0490 1 Sb Sb151 1 0.5000 0.8334 0.3824 1 Sb Sb152 1 0.5000 0.8333 0.7157 1 Sb Sb153 1 0.8333 0.1667 0.0490 1 Sb Sb154 1 0.8333 0.1667 0.3824 1 Sb Sb155 1 0.8333 0.1667 0.7157 1 Sb Sb156 1 0.8333 0.5000 0.0490 1 Sb Sb157 1 0.8333 0.5000 0.3824 1 Sb Sb158 1 0.8333 0.5000 0.7157 1 Sb Sb159 1 0.8334 0.8333 0.0490 1 Sb Sb160 1 0.8333 0.8333 0.3824 1 Sb Sb161 1 0.8334 0.8333 0.7157 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/3dad2f13-aa2a-435d-97e9-7140a07279de.cif?v=1777975723377 - Over Ouro MCP: `download_asset(id="3be39045-1b85-42ed-aa61-6050672a5ed9")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="3be39045-1b85-42ed-aa61-6050672a5ed9")`, then pass it as `input_assets={"file": "3be39045-1b85-42ed-aa61-6050672a5ed9"}`. - From Python: `ouro.files.retrieve("3be39045-1b85-42ed-aa61-6050672a5ed9")`