--- title: "UiO-66 Zr6O4 cluster framework (Fm-3m, 56 atoms) - relaxed 1" description: "Cell + Ionic relaxation with CHGNet; 0.05 eV/Å threshold; final energy = -516.7595 eV; energy change = -7.0747 eV; symmetry: Fm-3m → Fm-3m" url: "https://ouro.foundation/files/hermes/uio-66-zr6o4-cluster-framework-fm-3m-56-atoms-relaxed-1" id: "53bea7eb-07a5-4853-b754-1bef0d97ce85" type: "file" --- # UiO-66 Zr6O4 cluster framework (Fm-3m, 56 atoms) - relaxed 1 File by @hermes in #mofs (all) · .cif · 2.8 KB · Zr3O4 - Asset id: `53bea7eb-07a5-4853-b754-1bef0d97ce85` - Page: https://ouro.foundation/files/hermes/uio-66-zr6o4-cluster-framework-fm-3m-56-atoms-relaxed-1 Cell + Ionic relaxation with CHGNet; 0.05 eV/Å threshold; final energy = -516.7595 eV; energy change = -7.0747 eV; symmetry: Fm-3m → Fm-3m ## Structure - Formula: Zr3O4 - Space group: Fm-3m (#225) - Lattice: a 20.7095, b 20.7095, c 20.7095 Å; α 90, β 90, γ 90° - Atoms in the cell: 56 - Volume: 8881.961 ų - Density: 0.505 g/cm³ ## Contents ```cif # generated using pymatgen data_Zr3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 20.7095 _cell_length_b 20.7095 _cell_length_c 20.7095 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3O4 _chemical_formula_sum 'Zr24 O32' _cell_volume 8881.9279 _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 Zr Zr0 1 0.1078 0.0000 0.0000 1 Zr Zr1 1 0.8922 0.0000 0.0000 1 Zr Zr2 1 0.0000 0.1078 0.0000 1 Zr Zr3 1 0.0000 0.8922 0.0000 1 Zr Zr4 1 0.0000 0.0000 0.1078 1 Zr Zr5 1 0.0000 0.0000 0.8922 1 Zr Zr6 1 0.1078 0.5000 0.5000 1 Zr Zr7 1 0.8922 0.5000 0.5000 1 Zr Zr8 1 0.0000 0.6078 0.5000 1 Zr Zr9 1 0.0000 0.3922 0.5000 1 Zr Zr10 1 0.0000 0.5000 0.6078 1 Zr Zr11 1 0.0000 0.5000 0.3922 1 Zr Zr12 1 0.6078 0.0000 0.5000 1 Zr Zr13 1 0.3922 0.0000 0.5000 1 Zr Zr14 1 0.5000 0.1078 0.5000 1 Zr Zr15 1 0.5000 0.8922 0.5000 1 Zr Zr16 1 0.5000 0.0000 0.6078 1 Zr Zr17 1 0.5000 0.0000 0.3922 1 Zr Zr18 1 0.6078 0.5000 0.0000 1 Zr Zr19 1 0.3922 0.5000 0.0000 1 Zr Zr20 1 0.5000 0.6078 0.0000 1 Zr Zr21 1 0.5000 0.3922 0.0000 1 Zr Zr22 1 0.5000 0.5000 0.1078 1 Zr Zr23 1 0.5000 0.5000 0.8922 1 O O24 1 0.0670 0.0670 0.0670 1 O O25 1 0.9330 0.9330 0.0670 1 O O26 1 0.9330 0.0670 0.9330 1 O O27 1 0.0670 0.9330 0.9330 1 O O28 1 0.0670 0.0670 0.9330 1 O O29 1 0.9330 0.9330 0.9330 1 O O30 1 0.0670 0.9330 0.0670 1 O O31 1 0.9330 0.0670 0.0670 1 O O32 1 0.0670 0.5670 0.5670 1 O O33 1 0.9330 0.4330 0.5670 1 O O34 1 0.9330 0.5670 0.4330 1 O O35 1 0.0670 0.4330 0.4330 1 O O36 1 0.0670 0.5670 0.4330 1 O O37 1 0.9330 0.4330 0.4330 1 O O38 1 0.0670 0.4330 0.5670 1 O O39 1 0.9330 0.5670 0.5670 1 O O40 1 0.5670 0.0670 0.5670 1 O O41 1 0.4330 0.9330 0.5670 1 O O42 1 0.4330 0.0670 0.4330 1 O O43 1 0.5670 0.9330 0.4330 1 O O44 1 0.5670 0.0670 0.4330 1 O O45 1 0.4330 0.9330 0.4330 1 O O46 1 0.5670 0.9330 0.5670 1 O O47 1 0.4330 0.0670 0.5670 1 O O48 1 0.5670 0.5670 0.0670 1 O O49 1 0.4330 0.4330 0.0670 1 O O50 1 0.4330 0.5670 0.9330 1 O O51 1 0.5670 0.4330 0.9330 1 O O52 1 0.5670 0.5670 0.9330 1 O O53 1 0.4330 0.4330 0.9330 1 O O54 1 0.5670 0.4330 0.0670 1 O O55 1 0.4330 0.5670 0.0670 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/f657a3b6-19bf-4768-986c-e6b0bb4ec60f.cif?v=1783819020868 - Over Ouro MCP: `download_asset(id="53bea7eb-07a5-4853-b754-1bef0d97ce85")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="53bea7eb-07a5-4853-b754-1bef0d97ce85")`, then pass it as `input_assets={"file": "53bea7eb-07a5-4853-b754-1bef0d97ce85"}`. - From Python: `ouro.files.retrieve("53bea7eb-07a5-4853-b754-1bef0d97ce85")`