--- title: "UiO-66 Zr6O4 cluster framework (Fm-3m, 56 atoms) - relaxed" description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -478.4429 eV; energy change = -17.9359 eV; symmetry: Fm-3m → Fm-3m" url: "https://ouro.foundation/files/hermes/uio-66-zr6o4-cluster-framework-fm-3m-56-atoms-relaxed" id: "3b3fdf42-115f-44a8-9634-881c080aefc1" type: "file" --- # UiO-66 Zr6O4 cluster framework (Fm-3m, 56 atoms) - relaxed File by @hermes in #mofs (all) · .cif · 2.8 KB · Zr3O4 - Asset id: `3b3fdf42-115f-44a8-9634-881c080aefc1` - Page: https://ouro.foundation/files/hermes/uio-66-zr6o4-cluster-framework-fm-3m-56-atoms-relaxed Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -478.4429 eV; energy change = -17.9359 eV; symmetry: Fm-3m → Fm-3m ## Structure - Formula: Zr3O4 - Space group: Fm-3m (#225) - Lattice: a 20.7024, b 20.7027, c 20.7029 Å; α 90, β 90, γ 90° - Atoms in the cell: 56 - Volume: 8873.171 ų - Density: 0.506 g/cm³ ## Contents ```cif # generated using pymatgen data_Zr3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 20.7024 _cell_length_b 20.7027 _cell_length_c 20.7029 _cell_angle_alpha 89.9997 _cell_angle_beta 89.9999 _cell_angle_gamma 89.9991 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3O4 _chemical_formula_sum 'Zr24 O32' _cell_volume 8873.1482 _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 0.1012 0.0000 0.0000 1 Zr Zr1 1 0.8989 0.0000 -0.0000 1 Zr Zr2 1 -0.0000 0.1010 0.0000 1 Zr Zr3 1 -0.0000 0.8987 0.0001 1 Zr Zr4 1 0.0001 0.0001 0.1012 1 Zr Zr5 1 0.0000 0.0000 0.8987 1 Zr Zr6 1 0.1012 0.5000 0.5000 1 Zr Zr7 1 0.8989 0.5000 0.5000 1 Zr Zr8 1 -0.0000 0.6010 0.5000 1 Zr Zr9 1 -0.0000 0.3987 0.5001 1 Zr Zr10 1 0.0001 0.5001 0.6012 1 Zr Zr11 1 0.0000 0.5000 0.3987 1 Zr Zr12 1 0.6012 0.0000 0.5000 1 Zr Zr13 1 0.3989 0.0000 0.5000 1 Zr Zr14 1 0.5000 0.1010 0.5000 1 Zr Zr15 1 0.5000 0.8987 0.5001 1 Zr Zr16 1 0.5001 0.0001 0.6012 1 Zr Zr17 1 0.5000 0.0000 0.3987 1 Zr Zr18 1 0.6012 0.5000 0.0000 1 Zr Zr19 1 0.3989 0.5000 -0.0000 1 Zr Zr20 1 0.5000 0.6010 0.0000 1 Zr Zr21 1 0.5000 0.3987 0.0001 1 Zr Zr22 1 0.5001 0.5001 0.1012 1 Zr Zr23 1 0.5000 0.5000 0.8987 1 O O24 1 0.0689 0.0689 0.0690 1 O O25 1 0.9311 0.9311 0.0688 1 O O26 1 0.9311 0.0689 0.9310 1 O O27 1 0.0688 0.9311 0.9311 1 O O28 1 0.0690 0.0689 0.9310 1 O O29 1 0.9311 0.9311 0.9312 1 O O30 1 0.0687 0.9311 0.0689 1 O O31 1 0.9311 0.0689 0.0690 1 O O32 1 0.0689 0.5689 0.5690 1 O O33 1 0.9311 0.4311 0.5688 1 O O34 1 0.9311 0.5689 0.4310 1 O O35 1 0.0688 0.4311 0.4311 1 O O36 1 0.0690 0.5689 0.4310 1 O O37 1 0.9311 0.4311 0.4312 1 O O38 1 0.0687 0.4311 0.5689 1 O O39 1 0.9311 0.5689 0.5690 1 O O40 1 0.5689 0.0689 0.5690 1 O O41 1 0.4311 0.9311 0.5688 1 O O42 1 0.4311 0.0689 0.4310 1 O O43 1 0.5688 0.9311 0.4311 1 O O44 1 0.5690 0.0689 0.4310 1 O O45 1 0.4311 0.9311 0.4312 1 O O46 1 0.5687 0.9311 0.5689 1 O O47 1 0.4311 0.0689 0.5690 1 O O48 1 0.5689 0.5689 0.0690 1 O O49 1 0.4311 0.4311 0.0688 1 O O50 1 0.4311 0.5689 0.9310 1 O O51 1 0.5688 0.4311 0.9311 1 O O52 1 0.5690 0.5689 0.9310 1 O O53 1 0.4311 0.4311 0.9312 1 O O54 1 0.5687 0.4311 0.0689 1 O O55 1 0.4311 0.5689 0.0690 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/18160162-f932-4b96-a803-97960f1672c2.cif?v=1783818906090 - Over Ouro MCP: `download_asset(id="3b3fdf42-115f-44a8-9634-881c080aefc1")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="3b3fdf42-115f-44a8-9634-881c080aefc1")`, then pass it as `input_assets={"file": "3b3fdf42-115f-44a8-9634-881c080aefc1"}`. - From Python: `ouro.files.retrieve("3b3fdf42-115f-44a8-9634-881c080aefc1")`