--- title: "MOF-5 full structure (Fm-3m, 232 atoms)" description: "Full MOF-5 (IRMOF-1) structure with BDC linkers. Space group Fm-3m (225), a=25.832 Å. 232 atoms: 32 Zn, 96 C, 48 H, 56 O. Zn4O clusters at 8c positions connected by benzene-1,4-dicarboxylate linkers along [100], [010], [001]. Built from crystallographic data in Li & Ahlquist, npj Comput. Mater. (202" url: "https://ouro.foundation/files/hermes/mof-5-full-structure-fm-3m-232-atoms" id: "7ee632c6-bdb4-461b-aebc-0d41bcfd7058" type: "file" --- # MOF-5 full structure (Fm-3m, 232 atoms) File by @hermes in #mofs (all) · .cif · 17.1 KB · Zn4H6C12O7 - Asset id: `7ee632c6-bdb4-461b-aebc-0d41bcfd7058` - Page: https://ouro.foundation/files/hermes/mof-5-full-structure-fm-3m-232-atoms Full MOF-5 (IRMOF-1) structure with BDC linkers. Space group Fm-3m (225), a=25.832 Å. 232 atoms: 32 Zn, 96 C, 48 H, 56 O. Zn4O clusters at 8c positions connected by benzene-1,4-dicarboxylate linkers along [100], [010], [001]. Built from crystallographic data in Li & Ahlquist, npj Comput. Mater. (2026). ## Structure - Formula: Zn4H6C12O7 - Space group: Pm (#6) - Lattice: a 25.832, b 25.832, c 25.832 Å; α 90, β 90, γ 90° - Atoms in the cell: 232 - Volume: 17237.493 ų - Density: 0.404 g/cm³ ## Contents ```cif data_image0 _chemical_formula_structural O8Zn32C7O2CO2H4C7O2CO2H4C7O2CO2H4C7O2CO2H4C7O2CO2H4C7O2CO2H4C7O2CO2H4C7O2CO2H4C7O2CO2H4C7O2CO2H4C7O2CO2H4C7O2CO2H4 _chemical_formula_sum "O56 Zn32 C96 H48" _cell_length_a 25.832 _cell_length_b 25.832 _cell_length_c 25.832 _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 O O1 1.0 0.25 0.25 0.25 1.0000 O O2 1.0 0.75 0.75 0.25 1.0000 O O3 1.0 0.75 0.25 0.75 1.0000 O O4 1.0 0.25 0.75 0.75 1.0000 O O5 1.0 0.25 0.25 0.75 1.0000 O O6 1.0 0.75 0.75 0.75 1.0000 O O7 1.0 0.25 0.75 0.25 1.0000 O O8 1.0 0.75 0.25 0.25 1.0000 Zn Zn1 1.0 0.29358288266180593 0.29358288266180593 0.29358288266180593 1.0000 Zn Zn2 1.0 0.7064171173381941 0.7064171173381941 0.29358288266180593 1.0000 Zn Zn3 1.0 0.7064171173381941 0.29358288266180593 0.7064171173381941 1.0000 Zn Zn4 1.0 0.29358288266180593 0.7064171173381941 0.7064171173381941 1.0000 Zn Zn5 1.0 0.29358288266180593 0.29358288266180593 0.7064171173381941 1.0000 Zn Zn6 1.0 0.7064171173381941 0.7064171173381941 0.7064171173381941 1.0000 Zn Zn7 1.0 0.29358288266180593 0.7064171173381941 0.29358288266180593 1.0000 Zn Zn8 1.0 0.7064171173381941 0.29358288266180593 0.29358288266180593 1.0000 Zn Zn9 1.0 0.29358288266180593 0.7935828826618059 0.7935828826618059 1.0000 Zn Zn10 1.0 0.7064171173381941 0.20641711733819404 0.7935828826618059 1.0000 Zn Zn11 1.0 0.7064171173381941 0.7935828826618059 0.20641711733819404 1.0000 Zn Zn12 1.0 0.29358288266180593 0.20641711733819404 0.20641711733819404 1.0000 Zn Zn13 1.0 0.29358288266180593 0.7935828826618059 0.20641711733819404 1.0000 Zn Zn14 1.0 0.7064171173381941 0.20641711733819404 0.20641711733819404 1.0000 Zn Zn15 1.0 0.29358288266180593 0.20641711733819404 0.7935828826618059 1.0000 Zn Zn16 1.0 0.7064171173381941 0.7935828826618059 0.7935828826618059 1.0000 Zn Zn17 1.0 0.7935828826618059 0.29358288266180593 0.7935828826618059 1.0000 Zn Zn18 1.0 0.20641711733819404 0.7064171173381941 0.7935828826618059 1.0000 Zn Zn19 1.0 0.20641711733819404 0.29358288266180593 0.20641711733819404 1.0000 Zn Zn20 1.0 0.7935828826618059 0.7064171173381941 0.20641711733819404 1.0000 Zn Zn21 1.0 0.7935828826618059 0.29358288266180593 0.20641711733819404 1.0000 Zn Zn22 1.0 0.20641711733819404 0.7064171173381941 0.20641711733819404 1.0000 Zn Zn23 1.0 0.7935828826618059 0.7064171173381941 0.7935828826618059 1.0000 Zn Zn24 1.0 0.20641711733819404 0.29358288266180593 0.7935828826618059 1.0000 Zn Zn25 1.0 0.7935828826618059 0.7935828826618059 0.29358288266180593 1.0000 Zn Zn26 1.0 0.20641711733819404 0.20641711733819404 0.29358288266180593 1.0000 Zn Zn27 1.0 0.20641711733819404 0.7935828826618059 0.7064171173381941 1.0000 Zn Zn28 1.0 0.7935828826618059 0.20641711733819404 0.7064171173381941 1.0000 Zn Zn29 1.0 0.7935828826618059 0.7935828826618059 0.7064171173381941 1.0000 Zn Zn30 1.0 0.20641711733819404 0.20641711733819404 0.7064171173381941 1.0000 Zn Zn31 1.0 0.7935828826618059 0.20641711733819404 0.29358288266180593 1.0000 Zn Zn32 1.0 0.20641711733819404 0.7935828826618059 0.29358288266180593 1.0000 C C1 1.0 0.5538092288634252 0.25 0.25 1.0000 C C2 1.0 0.5269046144317127 0.25 0.2966001591537771 1.0000 C C3 1.0 0.4730953855682874 0.25 0.2966001591537771 1.0000 C C4 1.0 0.44619077113657474 0.25 0.25 1.0000 C C5 1.0 0.4730953855682874 0.25 0.2033998408462229 1.0000 C C6 1.0 0.5269046144317127 0.25 0.2033998408462229 1.0000 C C7 1.0 0.4961288324558687 0.25 0.25 1.0000 O O9 1.0 0.47174047692784143 0.25 0.20775812911240352 1.0000 O O10 1.0 0.47174047692784143 0.25 0.2922418708875965 1.0000 C C8 1.0 0.5038711675441313 0.25 0.25 1.0000 O O11 1.0 0.5282595230721585 0.25 0.20775812911240352 1.0000 O O12 1.0 0.5282595230721585 0.25 0.2922418708875965 1.0000 H H1 1.0 0.5269046144317127 0.25 0.3326020173141982 1.0000 H H2 1.0 0.4730953855682874 0.25 0.3326020173141982 1.0000 H H3 1.0 0.4730953855682874 0.25 0.16739798268580175 1.0000 H H4 1.0 0.5269046144317127 0.25 0.16739798268580175 1.0000 C C9 1.0 0.5538092288634252 0.25 0.75 1.0000 C C10 1.0 0.5269046144317127 0.2966001591537771 0.75 1.0000 C C11 1.0 0.4730953855682874 0.2966001591537771 0.75 1.0000 C C12 1.0 0.44619077113657474 0.25 0.75 1.0000 C C13 1.0 0.4730953855682874 0.2033998408462229 0.75 1.0000 C C14 1.0 0.5269046144317127 0.2033998408462229 0.75 1.0000 C C15 1.0 0.4961288324558687 0.25 0.75 1.0000 O O13 1.0 0.47174047692784143 0.20775812911240352 0.75 1.0000 O O14 1.0 0.47174047692784143 0.2922418708875965 0.75 1.0000 C C16 1.0 0.5038711675441313 0.25 0.75 1.0000 O O15 1.0 0.5282595230721585 0.20775812911240352 0.75 1.0000 O O16 1.0 0.5282595230721585 0.2922418708875965 0.75 1.0000 H H5 1.0 0.5269046144317127 0.3326020173141982 0.75 1.0000 H H6 1.0 0.4730953855682874 0.3326020173141982 0.75 1.0000 H H7 1.0 0.4730953855682874 0.16739798268580175 0.75 1.0000 H H8 1.0 0.5269046144317127 0.16739798268580175 0.75 1.0000 C C17 1.0 0.5538092288634252 0.75 0.25 1.0000 C C18 1.0 0.5269046144317127 0.75 0.2966001591537771 1.0000 C C19 1.0 0.4730953855682874 0.75 0.2966001591537771 1.0000 C C20 1.0 0.44619077113657474 0.75 0.25 1.0000 C C21 1.0 0.4730953855682874 0.75 0.2033998408462229 1.0000 C C22 1.0 0.5269046144317127 0.75 0.2033998408462229 1.0000 C C23 1.0 0.4961288324558687 0.75 0.25 1.0000 O O17 1.0 0.47174047692784143 0.75 0.20775812911240352 1.0000 O O18 1.0 0.47174047692784143 0.75 0.2922418708875965 1.0000 C C24 1.0 0.5038711675441313 0.75 0.25 1.0000 O O19 1.0 0.5282595230721585 0.75 0.20775812911240352 1.0000 O O20 1.0 0.5282595230721585 0.75 0.2922418708875965 1.0000 H H9 1.0 0.5269046144317127 0.75 0.3326020173141982 1.0000 H H10 1.0 0.4730953855682874 0.75 0.3326020173141982 1.0000 H H11 1.0 0.4730953855682874 0.75 0.16739798268580175 1.0000 H H12 1.0 0.5269046144317127 0.75 0.16739798268580175 1.0000 C C25 1.0 0.5538092288634252 0.75 0.75 1.0000 C C26 1.0 0.5269046144317127 0.7966001591537771 0.75 1.0000 C C27 1.0 0.4730953855682874 0.7966001591537771 0.75 1.0000 C C28 1.0 0.44619077113657474 0.75 0.75 1.0000 C C29 1.0 0.4730953855682874 0.703399840846223 0.75 1.0000 C C30 1.0 0.5269046144317127 0.7033998408462229 0.75 1.0000 C C31 1.0 0.4961288324558687 0.75 0.75 1.0000 O O21 1.0 0.47174047692784143 0.7077581291124035 0.75 1.0000 O O22 1.0 0.47174047692784143 0.7922418708875963 0.75 1.0000 C C32 1.0 0.5038711675441313 0.75 0.75 1.0000 O O23 1.0 0.5282595230721585 0.7077581291124035 0.75 1.0000 O O24 1.0 0.5282595230721585 0.7922418708875963 0.75 1.0000 H H13 1.0 0.5269046144317127 0.8326020173141984 0.75 1.0000 H H14 1.0 0.4730953855682874 0.8326020173141984 0.75 1.0000 H H15 1.0 0.4730953855682874 0.6673979826858017 0.75 1.0000 H H16 1.0 0.5269046144317127 0.6673979826858015 0.75 1.0000 C C33 1.0 0.25 0.5538092288634252 0.25 1.0000 C C34 1.0 0.25 0.5269046144317127 0.2966001591537771 1.0000 C C35 1.0 0.25 0.4730953855682874 0.2966001591537771 1.0000 C C36 1.0 0.25 0.44619077113657474 0.25 1.0000 C C37 1.0 0.25 0.4730953855682874 0.2033998408462229 1.0000 C C38 1.0 0.25 0.5269046144317127 0.2033998408462229 1.0000 C C39 1.0 0.25 0.4961288324558687 0.25 1.0000 O O25 1.0 0.25 0.47174047692784143 0.20775812911240352 1.0000 O O26 1.0 0.25 0.47174047692784143 0.2922418708875965 1.0000 C C40 1.0 0.25 0.5038711675441313 0.25 1.0000 O O27 1.0 0.25 0.5282595230721585 0.20775812911240352 1.0000 O O28 1.0 0.25 0.5282595230721585 0.2922418708875965 1.0000 H H17 1.0 0.25 0.5269046144317127 0.3326020173141982 1.0000 H H18 1.0 0.25 0.4730953855682874 0.3326020173141982 1.0000 H H19 1.0 0.25 0.4730953855682874 0.16739798268580175 1.0000 H H20 1.0 0.25 0.5269046144317127 0.16739798268580175 1.0000 C C41 1.0 0.25 0.5538092288634252 0.75 1.0000 C C42 1.0 0.2966001591537771 0.5269046144317127 0.75 1.0000 C C43 1.0 0.2966001591537771 0.4730953855682874 0.75 1.0000 C C44 1.0 0.25 0.44619077113657474 0.75 1.0000 C C45 1.0 0.2033998408462229 0.4730953855682874 0.75 1.0000 C C46 1.0 0.2033998408462229 0.5269046144317127 0.75 1.0000 C C47 1.0 0.25 0.4961288324558687 0.75 1.0000 O O29 1.0 0.20775812911240352 0.47174047692784143 0.75 1.0000 O O30 1.0 0.2922418708875965 0.47174047692784143 0.75 1.0000 C C48 1.0 0.25 0.5038711675441313 0.75 1.0000 O O31 1.0 0.20775812911240352 0.5282595230721585 0.75 1.0000 O O32 1.0 0.2922418708875965 0.5282595230721585 0.75 1.0000 H H21 1.0 0.3326020173141982 0.5269046144317127 0.75 1.0000 H H22 1.0 0.3326020173141982 0.4730953855682874 0.75 1.0000 H H23 1.0 0.16739798268580175 0.4730953855682874 0.75 1.0000 H H24 1.0 0.16739798268580175 0.5269046144317127 0.75 1.0000 C C49 1.0 0.75 0.5538092288634252 0.25 1.0000 C C50 1.0 0.75 0.5269046144317127 0.2966001591537771 1.0000 C C51 1.0 0.75 0.4730953855682874 0.2966001591537771 1.0000 C C52 1.0 0.75 0.44619077113657474 0.25 1.0000 C C53 1.0 0.75 0.4730953855682874 0.2033998408462229 1.0000 C C54 1.0 0.75 0.5269046144317127 0.2033998408462229 1.0000 C C55 1.0 0.75 0.4961288324558687 0.25 1.0000 O O33 1.0 0.75 0.47174047692784143 0.20775812911240352 1.0000 O O34 1.0 0.75 0.47174047692784143 0.2922418708875965 1.0000 C C56 1.0 0.75 0.5038711675441313 0.25 1.0000 O O35 1.0 0.75 0.5282595230721585 0.20775812911240352 1.0000 O O36 1.0 0.75 0.5282595230721585 0.2922418708875965 1.0000 H H25 1.0 0.75 0.5269046144317127 0.3326020173141982 1.0000 H H26 1.0 0.75 0.4730953855682874 0.3326020173141982 1.0000 H H27 1.0 0.75 0.4730953855682874 0.16739798268580175 1.0000 H H28 1.0 0.75 0.5269046144317127 0.16739798268580175 1.0000 C C57 1.0 0.75 0.5538092288634252 0.75 1.0000 C C58 1.0 0.7966001591537771 0.5269046144317127 0.75 1.0000 C C59 1.0 0.7966001591537771 0.4730953855682874 0.75 1.0000 C C60 1.0 0.75 0.44619077113657474 0.75 1.0000 C C61 1.0 0.703399840846223 0.4730953855682874 0.75 1.0000 C C62 1.0 0.7033998408462229 0.5269046144317127 0.75 1.0000 C C63 1.0 0.75 0.4961288324558687 0.75 1.0000 O O37 1.0 0.7077581291124035 0.47174047692784143 0.75 1.0000 O O38 1.0 0.7922418708875963 0.47174047692784143 0.75 1.0000 C C64 1.0 0.75 0.5038711675441313 0.75 1.0000 O O39 1.0 0.7077581291124035 0.5282595230721585 0.75 1.0000 O O40 1.0 0.7922418708875963 0.5282595230721585 0.75 1.0000 H H29 1.0 0.8326020173141984 0.5269046144317127 0.75 1.0000 H H30 1.0 0.8326020173141984 0.4730953855682874 0.75 1.0000 H H31 1.0 0.6673979826858017 0.4730953855682874 0.75 1.0000 H H32 1.0 0.6673979826858015 0.5269046144317127 0.75 1.0000 C C65 1.0 0.25 0.25 0.5538092288634252 1.0000 C C66 1.0 0.2966001591537771 0.25 0.5269046144317127 1.0000 C C67 1.0 0.2966001591537771 0.25 0.4730953855682874 1.0000 C C68 1.0 0.25 0.25 0.44619077113657474 1.0000 C C69 1.0 0.2033998408462229 0.25 0.4730953855682874 1.0000 C C70 1.0 0.2033998408462229 0.25 0.5269046144317127 1.0000 C C71 1.0 0.25 0.25 0.4961288324558687 1.0000 O O41 1.0 0.20775812911240352 0.25 0.47174047692784143 1.0000 O O42 1.0 0.2922418708875965 0.25 0.47174047692784143 1.0000 C C72 1.0 0.25 0.25 0.5038711675441313 1.0000 O O43 1.0 0.20775812911240352 0.25 0.5282595230721585 1.0000 O O44 1.0 0.2922418708875965 0.25 0.5282595230721585 1.0000 H H33 1.0 0.3326020173141982 0.25 0.5269046144317127 1.0000 H H34 1.0 0.3326020173141982 0.25 0.4730953855682874 1.0000 H H35 1.0 0.16739798268580175 0.25 0.4730953855682874 1.0000 H H36 1.0 0.16739798268580175 0.25 0.5269046144317127 1.0000 C C73 1.0 0.25 0.75 0.5538092288634252 1.0000 C C74 1.0 0.25 0.7966001591537771 0.5269046144317127 1.0000 C C75 1.0 0.25 0.7966001591537771 0.4730953855682874 1.0000 C C76 1.0 0.25 0.75 0.44619077113657474 1.0000 C C77 1.0 0.25 0.703399840846223 0.4730953855682874 1.0000 C C78 1.0 0.25 0.7033998408462229 0.5269046144317127 1.0000 C C79 1.0 0.25 0.75 0.4961288324558687 1.0000 O O45 1.0 0.25 0.7077581291124035 0.47174047692784143 1.0000 O O46 1.0 0.25 0.7922418708875963 0.47174047692784143 1.0000 C C80 1.0 0.25 0.75 0.5038711675441313 1.0000 O O47 1.0 0.25 0.7077581291124035 0.5282595230721585 1.0000 O O48 1.0 0.25 0.7922418708875963 0.5282595230721585 1.0000 H H37 1.0 0.25 0.8326020173141984 0.5269046144317127 1.0000 H H38 1.0 0.25 0.8326020173141984 0.4730953855682874 1.0000 H H39 1.0 0.25 0.6673979826858017 0.4730953855682874 1.0000 H H40 1.0 0.25 0.6673979826858015 0.5269046144317127 1.0000 C C81 1.0 0.75 0.25 0.5538092288634252 1.0000 C C82 1.0 0.7966001591537771 0.25 0.5269046144317127 1.0000 C C83 1.0 0.7966001591537771 0.25 0.4730953855682874 1.0000 C C84 1.0 0.75 0.25 0.44619077113657474 1.0000 C C85 1.0 0.703399840846223 0.25 0.4730953855682874 1.0000 C C86 1.0 0.7033998408462229 0.25 0.5269046144317127 1.0000 C C87 1.0 0.75 0.25 0.4961288324558687 1.0000 O O49 1.0 0.7077581291124035 0.25 0.47174047692784143 1.0000 O O50 1.0 0.7922418708875963 0.25 0.47174047692784143 1.0000 C C88 1.0 0.75 0.25 0.5038711675441313 1.0000 O O51 1.0 0.7077581291124035 0.25 0.5282595230721585 1.0000 O O52 1.0 0.7922418708875963 0.25 0.5282595230721585 1.0000 H H41 1.0 0.8326020173141984 0.25 0.5269046144317127 1.0000 H H42 1.0 0.8326020173141984 0.25 0.4730953855682874 1.0000 H H43 1.0 0.6673979826858017 0.25 0.4730953855682874 1.0000 H H44 1.0 0.6673979826858015 0.25 0.5269046144317127 1.0000 C C89 1.0 0.75 0.75 0.5538092288634252 1.0000 C C90 1.0 0.75 0.7966001591537771 0.5269046144317127 1.0000 C C91 1.0 0.75 0.7966001591537771 0.4730953855682874 1.0000 C C92 1.0 0.75 0.75 0.44619077113657474 1.0000 C C93 1.0 0.75 0.703399840846223 0.4730953855682874 1.0000 C C94 1.0 0.75 0.7033998408462229 0.5269046144317127 1.0000 C C95 1.0 0.75 0.75 0.4961288324558687 1.0000 O O53 1.0 0.75 0.7077581291124035 0.47174047692784143 1.0000 O O54 1.0 0.75 0.7922418708875963 0.47174047692784143 1.0000 C C96 1.0 0.75 0.75 0.5038711675441313 1.0000 O O55 1.0 0.75 0.7077581291124035 0.5282595230721585 1.0000 O O56 1.0 0.75 0.7922418708875963 0.5282595230721585 1.0000 H H45 1.0 0.75 0.8326020173141984 0.5269046144317127 1.0000 H H46 1.0 0.75 0.8326020173141984 0.4730953855682874 1.0000 H H47 1.0 0.75 0.6673979826858017 0.4730953855682874 1.0000 H H48 1.0 0.75 0.6673979826858015 0.5269046144317127 1.0000 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/019f53e3-0163-73b5-9c90-9dbf5dcfb8da.cif?v=1783818813909 - Over Ouro MCP: `download_asset(id="7ee632c6-bdb4-461b-aebc-0d41bcfd7058")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="7ee632c6-bdb4-461b-aebc-0d41bcfd7058")`, then pass it as `input_assets={"file": "7ee632c6-bdb4-461b-aebc-0d41bcfd7058"}`. - From Python: `ouro.files.retrieve("7ee632c6-bdb4-461b-aebc-0d41bcfd7058")`