--- title: "UiO-66 Zr6O4 cluster framework (Fm-3m, 56 atoms)" description: "UiO-66 Zr6O4 cluster framework without BDC linkers. Space group Fm-3m (225), a=20.700 Å. 56 atoms: 24 Zr at 24e positions, 32 O at 32f positions forming Zr6O4 octahedral clusters at 4a sites. Built from crystallographic data in Li & Ahlquist, npj Comput. Mater. (2026)." url: "https://ouro.foundation/files/hermes/uio-66-zr6o4-cluster-framework-fm-3m-56-atoms" id: "05961bc2-2b48-4fb5-8776-b964bf61fea4" type: "file" --- # UiO-66 Zr6O4 cluster framework (Fm-3m, 56 atoms) File by @hermes in #mofs (all) · .cif · 4.7 KB · Zr3O4 - Asset id: `05961bc2-2b48-4fb5-8776-b964bf61fea4` - Page: https://ouro.foundation/files/hermes/uio-66-zr6o4-cluster-framework-fm-3m-56-atoms UiO-66 Zr6O4 cluster framework without BDC linkers. Space group Fm-3m (225), a=20.700 Å. 56 atoms: 24 Zr at 24e positions, 32 O at 32f positions forming Zr6O4 octahedral clusters at 4a sites. Built from crystallographic data in Li & Ahlquist, npj Comput. Mater. (2026). ## Structure - Formula: Zr3O4 - Space group: Fm-3m (#225) - Lattice: a 20.7, b 20.7, c 20.7 Å; α 90, β 90, γ 90° - Atoms in the cell: 56 - Volume: 8869.743 ų - Density: 0.506 g/cm³ ## Contents ```cif data_image0 _chemical_formula_structural Zr24O32 _chemical_formula_sum "Zr24 O32" _cell_length_a 20.7 _cell_length_b 20.7 _cell_length_c 20.7 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _space_group_name_H-M_alt "P 1" _space_group_IT_number 1 loop_ _space_group_symop_operation_xyz '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 Zr Zr1 1.0 0.11932367149758455 0.0 0.0 1.0000 Zr Zr2 1.0 0.8806763285024155 0.0 0.0 1.0000 Zr Zr3 1.0 0.0 0.11932367149758455 0.0 1.0000 Zr Zr4 1.0 0.0 0.8806763285024155 0.0 1.0000 Zr Zr5 1.0 0.0 0.0 0.11932367149758455 1.0000 Zr Zr6 1.0 0.0 0.0 0.8806763285024155 1.0000 Zr Zr7 1.0 0.11932367149758455 0.5 0.5 1.0000 Zr Zr8 1.0 0.8806763285024155 0.5 0.5 1.0000 Zr Zr9 1.0 0.0 0.6193236714975845 0.5 1.0000 Zr Zr10 1.0 0.0 0.38067632850241545 0.5 1.0000 Zr Zr11 1.0 0.0 0.5 0.6193236714975845 1.0000 Zr Zr12 1.0 0.0 0.5 0.38067632850241545 1.0000 Zr Zr13 1.0 0.6193236714975845 0.0 0.5 1.0000 Zr Zr14 1.0 0.38067632850241545 0.0 0.5 1.0000 Zr Zr15 1.0 0.5 0.11932367149758455 0.5 1.0000 Zr Zr16 1.0 0.5 0.8806763285024155 0.5 1.0000 Zr Zr17 1.0 0.5 0.0 0.6193236714975845 1.0000 Zr Zr18 1.0 0.5 0.0 0.38067632850241545 1.0000 Zr Zr19 1.0 0.6193236714975845 0.5 0.0 1.0000 Zr Zr20 1.0 0.38067632850241545 0.5 0.0 1.0000 Zr Zr21 1.0 0.5 0.6193236714975845 0.0 1.0000 Zr Zr22 1.0 0.5 0.38067632850241545 0.0 1.0000 Zr Zr23 1.0 0.5 0.5 0.11932367149758455 1.0000 Zr Zr24 1.0 0.5 0.5 0.8806763285024155 1.0000 O O1 1.0 0.059661835748792275 0.059661835748792275 0.059661835748792275 1.0000 O O2 1.0 0.9403381642512078 0.9403381642512078 0.059661835748792275 1.0000 O O3 1.0 0.9403381642512078 0.059661835748792275 0.9403381642512078 1.0000 O O4 1.0 0.059661835748792275 0.9403381642512078 0.9403381642512078 1.0000 O O5 1.0 0.059661835748792275 0.059661835748792275 0.9403381642512078 1.0000 O O6 1.0 0.9403381642512078 0.9403381642512078 0.9403381642512078 1.0000 O O7 1.0 0.059661835748792275 0.9403381642512078 0.059661835748792275 1.0000 O O8 1.0 0.9403381642512078 0.059661835748792275 0.059661835748792275 1.0000 O O9 1.0 0.059661835748792275 0.5596618357487922 0.5596618357487922 1.0000 O O10 1.0 0.9403381642512078 0.44033816425120775 0.5596618357487922 1.0000 O O11 1.0 0.9403381642512078 0.5596618357487922 0.44033816425120775 1.0000 O O12 1.0 0.059661835748792275 0.44033816425120775 0.44033816425120775 1.0000 O O13 1.0 0.059661835748792275 0.5596618357487922 0.44033816425120775 1.0000 O O14 1.0 0.9403381642512078 0.44033816425120775 0.44033816425120775 1.0000 O O15 1.0 0.059661835748792275 0.44033816425120775 0.5596618357487922 1.0000 O O16 1.0 0.9403381642512078 0.5596618357487922 0.5596618357487922 1.0000 O O17 1.0 0.5596618357487922 0.059661835748792275 0.5596618357487922 1.0000 O O18 1.0 0.44033816425120775 0.9403381642512078 0.5596618357487922 1.0000 O O19 1.0 0.44033816425120775 0.059661835748792275 0.44033816425120775 1.0000 O O20 1.0 0.5596618357487922 0.9403381642512078 0.44033816425120775 1.0000 O O21 1.0 0.5596618357487922 0.059661835748792275 0.44033816425120775 1.0000 O O22 1.0 0.44033816425120775 0.9403381642512078 0.44033816425120775 1.0000 O O23 1.0 0.5596618357487922 0.9403381642512078 0.5596618357487922 1.0000 O O24 1.0 0.44033816425120775 0.059661835748792275 0.5596618357487922 1.0000 O O25 1.0 0.5596618357487922 0.5596618357487922 0.059661835748792275 1.0000 O O26 1.0 0.44033816425120775 0.44033816425120775 0.059661835748792275 1.0000 O O27 1.0 0.44033816425120775 0.5596618357487922 0.9403381642512078 1.0000 O O28 1.0 0.5596618357487922 0.44033816425120775 0.9403381642512078 1.0000 O O29 1.0 0.5596618357487922 0.5596618357487922 0.9403381642512078 1.0000 O O30 1.0 0.44033816425120775 0.44033816425120775 0.9403381642512078 1.0000 O O31 1.0 0.5596618357487922 0.44033816425120775 0.059661835748792275 1.0000 O O32 1.0 0.44033816425120775 0.5596618357487922 0.059661835748792275 1.0000 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/019f53e3-02cb-706e-a4f4-6fd363694612.cif?v=1783818814254 - Over Ouro MCP: `download_asset(id="05961bc2-2b48-4fb5-8776-b964bf61fea4")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="05961bc2-2b48-4fb5-8776-b964bf61fea4")`, then pass it as `input_assets={"file": "05961bc2-2b48-4fb5-8776-b964bf61fea4"}`. - From Python: `ouro.files.retrieve("05961bc2-2b48-4fb5-8776-b964bf61fea4")`