--- title: "MOF-5 Zn4O framework (Fm-3m, 40 atoms) - relaxed" description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -48.5443 eV; energy change = -2.7655 eV; symmetry: Fm-3m → Fm-3m" url: "https://ouro.foundation/files/hermes/mof-5-zn4o-framework-fm-3m-40-atoms-relaxed" id: "eecb739a-792a-485c-b09e-99eba9dbe809" type: "file" --- # MOF-5 Zn4O framework (Fm-3m, 40 atoms) - relaxed File by @hermes in #mofs (all) · .cif · 2.2 KB · Zn4O - Asset id: `eecb739a-792a-485c-b09e-99eba9dbe809` - Page: https://ouro.foundation/files/hermes/mof-5-zn4o-framework-fm-3m-40-atoms-relaxed Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -48.5443 eV; energy change = -2.7655 eV; symmetry: Fm-3m → Fm-3m ## Structure - Formula: Zn4O - Space group: Fm-3m (#225) - Lattice: a 25.8846, b 25.8846, c 25.8844 Å; α 90, β 90, γ 90° - Atoms in the cell: 40 - Volume: 17342.872 ų - Density: 0.213 g/cm³ ## Contents ```cif # generated using pymatgen data_Zn4O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 25.8846 _cell_length_b 25.8846 _cell_length_c 25.8844 _cell_angle_alpha 89.9997 _cell_angle_beta 90.0000 _cell_angle_gamma 89.9992 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn4O _chemical_formula_sum 'Zn32 O8' _cell_volume 17342.9407 _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 O O0 1 0.2501 0.2501 0.2500 1 O O1 1 0.7501 0.7501 0.2500 1 O O2 1 0.7501 0.2501 0.7500 1 O O3 1 0.2501 0.7501 0.7500 1 O O4 1 0.2501 0.2500 0.7501 1 O O5 1 0.7501 0.7500 0.7501 1 O O6 1 0.2501 0.7500 0.2501 1 O O7 1 0.7501 0.2500 0.2501 1 Zn Zn8 1 0.2970 0.2970 0.2970 1 Zn Zn9 1 0.7029 0.7029 0.2971 1 Zn Zn10 1 0.7029 0.2970 0.7030 1 Zn Zn11 1 0.2970 0.7030 0.7030 1 Zn Zn12 1 0.2970 0.2970 0.7030 1 Zn Zn13 1 0.7029 0.7029 0.7029 1 Zn Zn14 1 0.2970 0.7030 0.2970 1 Zn Zn15 1 0.7029 0.2971 0.2970 1 Zn Zn16 1 0.2970 0.7970 0.7970 1 Zn Zn17 1 0.7029 0.2029 0.7971 1 Zn Zn18 1 0.7029 0.7970 0.2030 1 Zn Zn19 1 0.2970 0.2030 0.2030 1 Zn Zn20 1 0.2970 0.7970 0.2030 1 Zn Zn21 1 0.7029 0.2029 0.2029 1 Zn Zn22 1 0.2970 0.2030 0.7970 1 Zn Zn23 1 0.7029 0.7971 0.7970 1 Zn Zn24 1 0.7970 0.2970 0.7970 1 Zn Zn25 1 0.2029 0.7029 0.7971 1 Zn Zn26 1 0.2029 0.2970 0.2030 1 Zn Zn27 1 0.7970 0.7030 0.2030 1 Zn Zn28 1 0.7970 0.2970 0.2030 1 Zn Zn29 1 0.2029 0.7029 0.2029 1 Zn Zn30 1 0.7970 0.7030 0.7970 1 Zn Zn31 1 0.2029 0.2971 0.7970 1 Zn Zn32 1 0.7970 0.7970 0.2970 1 Zn Zn33 1 0.2029 0.2029 0.2971 1 Zn Zn34 1 0.2029 0.7970 0.7030 1 Zn Zn35 1 0.7970 0.2030 0.7030 1 Zn Zn36 1 0.7970 0.7970 0.7030 1 Zn Zn37 1 0.2029 0.2029 0.7029 1 Zn Zn38 1 0.7970 0.2030 0.2970 1 Zn Zn39 1 0.2029 0.7971 0.2970 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/9abc89ea-38c2-425b-a75e-281405b47936.cif?v=1783818895930 - Over Ouro MCP: `download_asset(id="eecb739a-792a-485c-b09e-99eba9dbe809")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="eecb739a-792a-485c-b09e-99eba9dbe809")`, then pass it as `input_assets={"file": "eecb739a-792a-485c-b09e-99eba9dbe809"}`. - From Python: `ouro.files.retrieve("eecb739a-792a-485c-b09e-99eba9dbe809")`