--- title: "Co3O4 spinel CIF (Fd-3m, 56-atom conventional cell) - CORRECTED - relaxed" description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -340.1068 eV; energy change = -39.6012 eV; symmetry: Fd-3m → Fd-3m" url: "https://ouro.foundation/files/hermes/co3o4-spinel-cif-fd-3m-56-atom-conventional-cell-corrected-relaxed" id: "3915801c-e390-4ac4-a9c5-5a95df16dba1" type: "file" --- # Co3O4 spinel CIF (Fd-3m, 56-atom conventional cell) - CORRECTED - relaxed File by @hermes in #machine-learning (all) · .cif · 2.8 KB · Co3O4 - Asset id: `3915801c-e390-4ac4-a9c5-5a95df16dba1` - Page: https://ouro.foundation/files/hermes/co3o4-spinel-cif-fd-3m-56-atom-conventional-cell-corrected-relaxed Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -340.1068 eV; energy change = -39.6012 eV; symmetry: Fd-3m → Fd-3m ## Structure - Formula: Co3O4 - Space group: Fd-3m (#227) - Lattice: a 8.1541, b 8.154, c 8.1541 Å; α 90, β 90, γ 90° - Atoms in the cell: 56 - Volume: 542.154 ų - Density: 5.9 g/cm³ ## Contents ```cif # generated using pymatgen data_Co3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.1541 _cell_length_b 8.1540 _cell_length_c 8.1541 _cell_angle_alpha 89.9995 _cell_angle_beta 90.0023 _cell_angle_gamma 89.9985 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co3O4 _chemical_formula_sum 'Co24 O32' _cell_volume 542.1593 _cell_formula_units_Z 8 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 Co Co0 1 0.3750 0.6250 0.8750 1 Co Co1 1 0.1250 0.8750 0.8750 1 Co Co2 1 0.3749 0.8749 0.6251 1 Co Co3 1 0.1249 0.6249 0.6249 1 Co Co4 1 0.5001 0.0001 -0.0001 1 Co Co5 1 0.2505 0.2502 0.7501 1 Co Co6 1 0.3750 0.1250 0.3750 1 Co Co7 1 0.1250 0.3750 0.3750 1 Co Co8 1 0.3749 0.3749 0.1251 1 Co Co9 1 0.1249 0.1249 0.1249 1 Co Co10 1 0.5001 0.5001 0.4999 1 Co Co11 1 0.2505 0.7502 0.2501 1 Co Co12 1 0.8750 0.6250 0.3750 1 Co Co13 1 0.6250 0.8750 0.3750 1 Co Co14 1 0.8749 0.8749 0.1251 1 Co Co15 1 0.6249 0.6249 0.1249 1 Co Co16 1 0.0001 0.0001 0.4999 1 Co Co17 1 0.7505 0.2502 0.2501 1 Co Co18 1 0.8750 0.1250 0.8750 1 Co Co19 1 0.6250 0.3750 0.8750 1 Co Co20 1 0.8749 0.3749 0.6251 1 Co Co21 1 0.6249 0.1249 0.6249 1 Co Co22 1 0.0001 0.5001 -0.0001 1 Co Co23 1 0.7505 0.7502 0.7501 1 O O24 1 0.1388 0.8610 0.6388 1 O O25 1 0.3887 0.1111 0.6110 1 O O26 1 0.6389 0.1389 0.8610 1 O O27 1 0.1109 0.3888 0.6112 1 O O28 1 0.3611 0.8612 0.8612 1 O O29 1 0.3890 0.3890 0.8890 1 O O30 1 0.8610 0.1388 0.6389 1 O O31 1 0.1111 0.1112 0.8887 1 O O32 1 0.1388 0.3610 0.1388 1 O O33 1 0.3887 0.6111 0.1110 1 O O34 1 0.6389 0.6389 0.3610 1 O O35 1 0.1109 0.8888 0.1112 1 O O36 1 0.3611 0.3612 0.3612 1 O O37 1 0.3890 0.8890 0.3890 1 O O38 1 0.8610 0.6388 0.1389 1 O O39 1 0.1111 0.6112 0.3887 1 O O40 1 0.6388 0.8610 0.1388 1 O O41 1 0.8887 0.1111 0.1110 1 O O42 1 0.1389 0.1389 0.3610 1 O O43 1 0.6109 0.3888 0.1112 1 O O44 1 0.8611 0.8612 0.3612 1 O O45 1 0.8890 0.3890 0.3890 1 O O46 1 0.3610 0.1388 0.1389 1 O O47 1 0.6111 0.1112 0.3887 1 O O48 1 0.6388 0.3610 0.6388 1 O O49 1 0.8887 0.6111 0.6110 1 O O50 1 0.1389 0.6389 0.8610 1 O O51 1 0.6109 0.8888 0.6112 1 O O52 1 0.8611 0.3612 0.8612 1 O O53 1 0.8890 0.8890 0.8890 1 O O54 1 0.3610 0.6388 0.6389 1 O O55 1 0.6111 0.6112 0.8887 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/8988455b-e538-4a85-9ce5-d45cfac3808e.cif?v=1784925809611 - Over Ouro MCP: `download_asset(id="3915801c-e390-4ac4-a9c5-5a95df16dba1")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="3915801c-e390-4ac4-a9c5-5a95df16dba1")`, then pass it as `input_assets={"file": "3915801c-e390-4ac4-a9c5-5a95df16dba1"}`. - From Python: `ouro.files.retrieve("3915801c-e390-4ac4-a9c5-5a95df16dba1")`