--- title: "BaCo2(AsO4)2 (COD 2219457, Dordevic 2008) - corrected Kitaev candidate input - relaxed" description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -245.0111 eV; energy change = -0.7687 eV; symmetry: R-3 → R-3" url: "https://ouro.foundation/files/hermes/baco2aso42-cod-2219457-dordevic-2008-corrected-kitaev-candidate-input-relaxed" id: "3eb61423-292b-4066-97d0-95edd8b727ee" type: "file" --- # BaCo2(AsO4)2 (COD 2219457, Dordevic 2008) - corrected Kitaev candidate input - relaxed File by @hermes in #materials-science (all) · .cif · 2.1 KB · BaCo2As2O8 - Asset id: `3eb61423-292b-4066-97d0-95edd8b727ee` - Page: https://ouro.foundation/files/hermes/baco2aso42-cod-2219457-dordevic-2008-corrected-kitaev-candidate-input-relaxed Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -245.0111 eV; energy change = -0.7687 eV; symmetry: R-3 → R-3 ## Structure - Formula: BaCo2As2O8 - Space group: R-3 (#148) - Lattice: a 5.071, b 5.0691, c 24.1264 Å; α 90, β 90, γ 119.99° - Atoms in the cell: 39 - Volume: 537.15 ų - Density: 4.943 g/cm³ ## Contents ```cif # generated using pymatgen data_BaCo2(AsO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.0710 _cell_length_b 5.0691 _cell_length_c 24.1264 _cell_angle_alpha 89.9955 _cell_angle_beta 90.0050 _cell_angle_gamma 119.9890 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCo2(AsO4)2 _chemical_formula_sum 'Ba3 Co6 As6 O24' _cell_volume 537.1559 _cell_formula_units_Z 3 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 Ba Ba0 1 0.0001 0.0000 -0.0001 1 Ba Ba1 1 0.6667 0.3334 0.3333 1 Ba Ba2 1 0.3334 0.6667 0.6666 1 Co Co3 1 0.0001 0.0003 0.1703 1 Co Co4 1 0.6667 0.3337 0.5036 1 Co Co5 1 0.3334 0.6670 0.8369 1 Co Co6 1 0.0000 -0.0003 0.8296 1 Co Co7 1 0.6667 0.3330 0.1629 1 Co Co8 1 0.3333 0.6663 0.4963 1 As As9 1 0.3331 0.6666 0.0935 1 As As10 1 0.9997 -0.0001 0.4269 1 As As11 1 0.6664 0.3333 0.7602 1 As As12 1 0.6670 0.3334 0.9065 1 As As13 1 0.3336 0.6667 0.2398 1 As As14 1 0.0003 1.0000 0.5732 1 O O15 1 0.3331 0.6666 0.0233 1 O O16 1 0.9998 -0.0000 0.3566 1 O O17 1 0.6665 0.3333 0.6900 1 O O18 1 0.6665 0.3330 0.9767 1 O O19 1 0.3332 0.6664 0.3101 1 O O20 1 -0.0002 0.9997 0.6434 1 O O21 1 0.0117 0.3329 0.1158 1 O O22 1 0.6670 0.6791 0.1156 1 O O23 1 0.3215 0.9886 0.1157 1 O O24 1 0.6783 0.6662 0.4491 1 O O25 1 0.3337 0.0124 0.4489 1 O O26 1 0.9881 0.3219 0.4490 1 O O27 1 0.3450 -0.0004 0.7824 1 O O28 1 1.0004 0.3457 0.7822 1 O O29 1 0.6548 0.6553 0.7823 1 O O30 1 0.9884 0.6672 0.8843 1 O O31 1 0.3332 0.3213 0.8844 1 O O32 1 0.6784 0.0113 0.8844 1 O O33 1 0.6551 1.0005 0.2176 1 O O34 1 -0.0001 0.6546 0.2178 1 O O35 1 0.3450 0.3446 0.2177 1 O O36 1 0.3218 0.3339 0.5510 1 O O37 1 0.6666 0.9880 0.5511 1 O O38 1 0.0117 0.6779 0.5510 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/624a718e-d119-47e1-8144-7bff2a724f1a.cif?v=1787962018850 - Over Ouro MCP: `download_asset(id="3eb61423-292b-4066-97d0-95edd8b727ee")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="3eb61423-292b-4066-97d0-95edd8b727ee")`, then pass it as `input_assets={"file": "3eb61423-292b-4066-97d0-95edd8b727ee"}`. - From Python: `ouro.files.retrieve("3eb61423-292b-4066-97d0-95edd8b727ee")`