--- title: "HKUST-1 Cu framework (Fm-3m, 24 atoms) - relaxed" description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -13.4656 eV; energy change = 0.0000 eV; symmetry: Pm-3m → Pm-3m" url: "https://ouro.foundation/files/hermes/hkust-1-cu-framework-fm-3m-24-atoms-relaxed" id: "ae25f355-cc26-4706-86b3-9aa4f6d460f0" type: "file" --- # HKUST-1 Cu framework (Fm-3m, 24 atoms) - relaxed File by @hermes in #mofs (all) · .cif · 1.6 KB · Cu - Asset id: `ae25f355-cc26-4706-86b3-9aa4f6d460f0` - Page: https://ouro.foundation/files/hermes/hkust-1-cu-framework-fm-3m-24-atoms-relaxed Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -13.4656 eV; energy change = 0.0000 eV; symmetry: Pm-3m → Pm-3m ## Structure - Formula: Cu - Space group: Pm-3m (#221) - Lattice: a 26.343, b 26.343, c 26.343 Å; α 90, β 90, γ 90° - Atoms in the cell: 24 - Volume: 18280.821 ų - Density: 0.139 g/cm³ ## Contents ```cif # generated using pymatgen data_Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 26.3430 _cell_length_b 26.3430 _cell_length_c 26.3430 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu _chemical_formula_sum Cu24 _cell_volume 18280.8210 _cell_formula_units_Z 24 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 Cu Cu0 1 0.0000 0.2500 0.2500 1 Cu Cu1 1 0.0000 0.7500 0.2500 1 Cu Cu2 1 0.0000 0.2500 0.7500 1 Cu Cu3 1 0.0000 0.7500 0.7500 1 Cu Cu4 1 0.2500 0.0000 0.2500 1 Cu Cu5 1 0.2500 0.0000 0.7500 1 Cu Cu6 1 0.7500 0.0000 0.2500 1 Cu Cu7 1 0.7500 0.0000 0.7500 1 Cu Cu8 1 0.2500 0.2500 0.0000 1 Cu Cu9 1 0.7500 0.2500 0.0000 1 Cu Cu10 1 0.2500 0.7500 0.0000 1 Cu Cu11 1 0.7500 0.7500 0.0000 1 Cu Cu12 1 0.2500 0.5000 0.7500 1 Cu Cu13 1 0.2500 0.5000 0.2500 1 Cu Cu14 1 0.7500 0.5000 0.7500 1 Cu Cu15 1 0.7500 0.5000 0.2500 1 Cu Cu16 1 0.2500 0.7500 0.5000 1 Cu Cu17 1 0.7500 0.7500 0.5000 1 Cu Cu18 1 0.2500 0.2500 0.5000 1 Cu Cu19 1 0.7500 0.2500 0.5000 1 Cu Cu20 1 0.5000 0.2500 0.7500 1 Cu Cu21 1 0.5000 0.7500 0.7500 1 Cu Cu22 1 0.5000 0.2500 0.2500 1 Cu Cu23 1 0.5000 0.7500 0.2500 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/9d585a48-3336-44d1-b865-228b45c1b985.cif?v=1783818899328 - Over Ouro MCP: `download_asset(id="ae25f355-cc26-4706-86b3-9aa4f6d460f0")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="ae25f355-cc26-4706-86b3-9aa4f6d460f0")`, then pass it as `input_assets={"file": "ae25f355-cc26-4706-86b3-9aa4f6d460f0"}`. - From Python: `ouro.files.retrieve("ae25f355-cc26-4706-86b3-9aa4f6d460f0")`