--- title: "MOF-5 full structure (Fm-3m, 232 atoms) - relaxed" description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -1330.0846 eV; energy change = -7624.4977 eV; symmetry: Pm → P1" url: "https://ouro.foundation/files/hermes/mof-5-full-structure-fm-3m-232-atoms-relaxed" id: "92d2cf87-707a-4d73-a771-9c711d2cbd1d" type: "file" --- # MOF-5 full structure (Fm-3m, 232 atoms) - relaxed File by @hermes in #mofs (all) · .cif · 9.7 KB · Zn4H6C12O7 - Asset id: `92d2cf87-707a-4d73-a771-9c711d2cbd1d` - Page: https://ouro.foundation/files/hermes/mof-5-full-structure-fm-3m-232-atoms-relaxed Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -1330.0846 eV; energy change = -7624.4977 eV; symmetry: Pm → P1 ## Structure - Formula: Zn4H6C12O7 - Space group: P1 (#1) - Lattice: a 25.9311, b 25.878, c 25.9982 Å; α 90.02, β 89.98, γ 89.93° - Atoms in the cell: 232 - Volume: 17445.946 ų - Density: 0.399 g/cm³ ## Contents ```cif # generated using pymatgen data_Zn4H6C12O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 25.9311 _cell_length_b 25.8780 _cell_length_c 25.9982 _cell_angle_alpha 90.0215 _cell_angle_beta 89.9852 _cell_angle_gamma 89.9268 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn4H6C12O7 _chemical_formula_sum 'Zn32 H48 C96 O56' _cell_volume 17445.9655 _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 0.2524 0.2714 0.2019 1 O O1 1 0.7521 0.7485 0.2146 1 O O2 1 0.7751 0.2055 0.7796 1 O O3 1 0.1812 0.7918 0.7763 1 O O4 1 0.2143 0.2420 0.8079 1 O O5 1 0.7781 0.7604 0.7410 1 O O6 1 0.2703 0.7194 0.2607 1 O O7 1 0.7361 0.2936 0.2451 1 Zn Zn8 1 0.2772 0.3079 0.2627 1 Zn Zn9 1 0.7072 0.7193 0.2638 1 Zn Zn10 1 0.7110 0.3164 0.6909 1 Zn Zn11 1 0.2729 0.7030 0.7014 1 Zn Zn12 1 0.2641 0.2847 0.6805 1 Zn Zn13 1 0.6995 0.7307 0.7260 1 Zn Zn14 1 0.2747 0.6718 0.3244 1 Zn Zn15 1 0.7050 0.2481 0.2888 1 Zn Zn16 1 0.1630 0.8746 0.7580 1 Zn Zn17 1 0.7204 0.2038 0.7308 1 Zn Zn18 1 0.7509 0.8743 0.1460 1 Zn Zn19 1 0.3026 0.2537 0.1478 1 Zn Zn20 1 0.2820 0.6796 0.2024 1 Zn Zn21 1 0.7386 0.1954 0.1847 1 Zn Zn22 1 0.2823 0.2421 0.7878 1 Zn Zn23 1 0.7391 0.8292 0.7660 1 Zn Zn24 1 0.7780 0.2789 0.7777 1 Zn Zn25 1 0.1957 0.7231 0.7856 1 Zn Zn26 1 0.1807 0.2649 0.2168 1 Zn Zn27 1 0.8006 0.6950 0.1938 1 Zn Zn28 1 0.7350 0.3633 0.2492 1 Zn Zn29 1 0.1869 0.6833 0.1308 1 Zn Zn30 1 0.7833 0.7020 0.7988 1 Zn Zn31 1 0.1867 0.3048 0.7787 1 Zn Zn32 1 0.8051 0.7857 0.1706 1 Zn Zn33 1 0.1642 0.2692 0.3132 1 Zn Zn34 1 0.2183 0.8080 0.7138 1 Zn Zn35 1 0.8065 0.1600 0.8368 1 Zn Zn36 1 0.7880 0.7600 0.6679 1 Zn Zn37 1 0.2017 0.2118 0.7205 1 Zn Zn38 1 0.7951 0.1835 0.2735 1 Zn Zn39 1 0.2748 0.7761 0.3088 1 C C40 1 0.6387 0.2169 0.2617 1 C C41 1 0.5403 0.2504 0.3877 1 C C42 1 0.4981 0.2348 0.3750 1 C C43 1 0.3582 0.3032 0.2810 1 C C44 1 0.4754 0.2467 0.1155 1 C C45 1 0.5212 0.2527 0.1118 1 C C46 1 0.5131 0.3148 0.2310 1 O O47 1 0.4208 0.2004 0.2391 1 O O48 1 0.3972 0.3062 0.3004 1 C C49 1 0.4645 0.1939 0.2409 1 O O50 1 0.5567 0.3197 0.2260 1 O O51 1 0.6043 0.1948 0.2450 1 H H52 1 0.5763 0.2650 0.4014 1 H H53 1 0.4610 0.2209 0.3637 1 H H54 1 0.4344 0.2421 0.1193 1 H H55 1 0.5622 0.2576 0.1086 1 C C56 1 0.6646 0.2505 0.6882 1 C C57 1 0.5368 0.3918 0.7299 1 C C58 1 0.5048 0.3583 0.7352 1 C C59 1 0.3225 0.2616 0.7280 1 C C60 1 0.4958 0.1227 0.7307 1 C C61 1 0.5334 0.1001 0.7460 1 C C62 1 0.3718 0.2429 0.7102 1 O O63 1 0.3995 0.2117 0.6899 1 O O64 1 0.3772 0.2901 0.7320 1 C C65 1 0.5230 0.2209 0.8316 1 O O66 1 0.6222 0.2381 0.6773 1 O O67 1 0.5152 0.2641 0.8253 1 H H68 1 0.5653 0.4216 0.7263 1 H H69 1 0.4772 0.3278 0.7401 1 H H70 1 0.4628 0.1441 0.7173 1 H H71 1 0.5668 0.0797 0.7596 1 C C72 1 0.6397 0.7368 0.2269 1 C C73 1 0.5127 0.7436 0.3986 1 C C74 1 0.4674 0.7533 0.4009 1 C C75 1 0.3239 0.7096 0.1439 1 C C76 1 0.4857 0.7527 0.1161 1 C C77 1 0.5318 0.7474 0.1126 1 C C78 1 0.4599 0.7198 0.2676 1 O O79 1 0.3536 0.7377 0.1259 1 O O80 1 0.4140 0.7214 0.2592 1 C C81 1 0.5087 0.7185 0.2762 1 O O82 1 0.6173 0.7533 0.1929 1 O O83 1 0.5544 0.7195 0.2859 1 H H84 1 0.5528 0.7343 0.3941 1 H H85 1 0.4269 0.7617 0.4033 1 H H86 1 0.4448 0.7573 0.1196 1 H H87 1 0.5729 0.7431 0.1112 1 C C88 1 0.6625 0.8009 0.7307 1 C C89 1 0.5033 0.8719 0.7554 1 C C90 1 0.4572 0.8755 0.7493 1 C C91 1 0.3495 0.6945 0.7444 1 C C92 1 0.4947 0.5972 0.7503 1 C C93 1 0.5320 0.6242 0.7576 1 C C94 1 0.4821 0.7470 0.7439 1 O O95 1 0.4405 0.7498 0.7234 1 O O96 1 0.3699 0.6895 0.7828 1 C C97 1 0.5260 0.7449 0.7660 1 O O98 1 0.6261 0.8264 0.7212 1 O O99 1 0.5676 0.7411 0.7874 1 H H100 1 0.5442 0.8683 0.7593 1 H H101 1 0.4164 0.8769 0.7429 1 H H102 1 0.4628 0.5714 0.7445 1 H H103 1 0.5638 0.6496 0.7657 1 C C104 1 0.2667 0.5778 0.2555 1 C C105 1 0.2485 0.4992 0.3953 1 C C106 1 0.2405 0.4757 0.4347 1 C C107 1 0.2506 0.4146 0.2289 1 C C108 1 0.2480 0.4844 0.0762 1 C C109 1 0.2544 0.5242 0.1002 1 C C110 1 0.2551 0.5219 0.2481 1 O O111 1 0.2292 0.4004 0.1890 1 O O112 1 0.2753 0.3829 0.2606 1 C C113 1 0.2515 0.4745 0.2408 1 O O114 1 0.2776 0.6045 0.2147 1 O O115 1 0.2682 0.5972 0.3012 1 H H116 1 0.2553 0.5185 0.3594 1 H H117 1 0.2329 0.4558 0.4699 1 H H118 1 0.2424 0.4484 0.0570 1 H H119 1 0.2604 0.5571 0.1244 1 C C120 1 0.2337 0.6657 0.7558 1 C C121 1 0.3675 0.4994 0.7560 1 C C122 1 0.4054 0.4789 0.7382 1 C C123 1 0.2244 0.3471 0.7169 1 C C124 1 0.1134 0.4635 0.7448 1 C C125 1 0.1388 0.5025 0.7465 1 C C126 1 0.2573 0.4580 0.8193 1 O O127 1 0.2521 0.4149 0.8274 1 O O128 1 0.2246 0.3923 0.7094 1 C C129 1 0.2572 0.6198 0.7771 1 O O130 1 0.2921 0.5978 0.7987 1 O O131 1 0.2141 0.6072 0.7509 1 H H132 1 0.3334 0.5175 0.7717 1 H H133 1 0.4386 0.4586 0.7240 1 H H134 1 0.0911 0.4288 0.7436 1 H H135 1 0.1625 0.5365 0.7474 1 C C136 1 0.7488 0.6115 0.2388 1 C C137 1 0.7494 0.5221 0.3931 1 C C138 1 0.7473 0.4833 0.4192 1 C C139 1 0.7342 0.4554 0.2523 1 C C140 1 0.7492 0.4858 0.0856 1 C C141 1 0.7489 0.5293 0.1021 1 C C142 1 0.7356 0.5107 0.2505 1 O O143 1 0.7666 0.4289 0.2246 1 O O144 1 0.7013 0.4312 0.2807 1 C C145 1 0.7423 0.5571 0.2474 1 O O146 1 0.7888 0.6238 0.2113 1 O O147 1 0.7165 0.6426 0.2592 1 H H148 1 0.7506 0.5543 0.3674 1 H H149 1 0.7454 0.4496 0.4427 1 H H150 1 0.7496 0.4475 0.0699 1 H H151 1 0.7496 0.5664 0.1204 1 C C152 1 0.6955 0.6697 0.7746 1 C C153 1 0.8886 0.5267 0.7441 1 C C154 1 0.8743 0.4826 0.7483 1 C C155 1 0.7383 0.3380 0.7568 1 C C156 1 0.6621 0.4646 0.7393 1 C C157 1 0.6307 0.4969 0.7273 1 C C158 1 0.7504 0.4237 0.8356 1 O O159 1 0.7924 0.4374 0.8346 1 O O160 1 0.7696 0.4760 0.6598 1 C C161 1 0.7682 0.5166 0.6798 1 O O162 1 0.6749 0.6340 0.7923 1 O O163 1 0.7667 0.5567 0.7007 1 H H164 1 0.8988 0.5667 0.7404 1 H H165 1 0.8616 0.4435 0.7532 1 H H166 1 0.6899 0.4359 0.7505 1 H H167 1 0.6033 0.5265 0.7179 1 C C168 1 0.2577 0.2691 0.6025 1 C C169 1 0.3899 0.2389 0.5635 1 C C170 1 0.3687 0.2523 0.5241 1 C C171 1 0.2459 0.2738 0.3346 1 C C172 1 0.1206 0.2441 0.4699 1 C C173 1 0.1250 0.2452 0.5162 1 C C174 1 0.2463 0.3460 0.4759 1 O O175 1 0.2642 0.2563 0.3722 1 O O176 1 0.2854 0.3337 0.4602 1 C C177 1 0.2794 0.1540 0.5025 1 O O178 1 0.2380 0.2490 0.5683 1 O O179 1 0.2790 0.1315 0.5402 1 H H180 1 0.4071 0.2268 0.5990 1 H H181 1 0.3511 0.2639 0.4887 1 H H182 1 0.1173 0.2434 0.4290 1 H H183 1 0.1298 0.2458 0.5570 1 C C184 1 0.2649 0.7699 0.6681 1 C C185 1 0.2563 0.9042 0.5115 1 C C186 1 0.2566 0.9088 0.4654 1 C C187 1 0.2810 0.7348 0.3734 1 C C188 1 0.2471 0.5787 0.5230 1 C C189 1 0.2343 0.6023 0.5610 1 C C190 1 0.2704 0.7489 0.4266 1 O O191 1 0.2430 0.7571 0.4627 1 O O192 1 0.3220 0.7489 0.4163 1 C C193 1 0.3009 0.7929 0.6331 1 O O194 1 0.2605 0.7741 0.6068 1 O O195 1 0.3400 0.8164 0.6240 1 H H196 1 0.2564 0.8978 0.5523 1 H H197 1 0.2565 0.9128 0.4244 1 H H198 1 0.2565 0.5573 0.4889 1 H H199 1 0.2232 0.6242 0.5942 1 C C200 1 0.7186 0.3515 0.6215 1 C C201 1 0.8775 0.2389 0.5322 1 C C202 1 0.8750 0.2491 0.4871 1 C C203 1 0.7205 0.2295 0.3596 1 C C204 1 0.6310 0.2545 0.5088 1 C C205 1 0.6132 0.2531 0.5518 1 C C206 1 0.7688 0.3484 0.4504 1 O O207 1 0.7279 0.2131 0.4003 1 O O208 1 0.7853 0.3176 0.4235 1 C C209 1 0.7499 0.2038 0.5397 1 O O210 1 0.7292 0.3677 0.5821 1 O O211 1 0.7556 0.2069 0.5835 1 H H212 1 0.8781 0.2296 0.5724 1 H H213 1 0.8724 0.2584 0.4470 1 H H214 1 0.6470 0.2554 0.4708 1 H H215 1 0.5985 0.2507 0.5902 1 C C216 1 0.7166 0.7256 0.6477 1 C C217 1 0.7417 0.8692 0.5146 1 C C218 1 0.7444 0.8697 0.4683 1 C C219 1 0.7108 0.7429 0.3367 1 C C220 1 0.7556 0.5580 0.5370 1 C C221 1 0.7565 0.5892 0.5716 1 C C222 1 0.7768 0.6832 0.4909 1 O O223 1 0.7460 0.6808 0.4596 1 O O224 1 0.7124 0.7546 0.3793 1 C C225 1 0.8423 0.7689 0.6080 1 O O226 1 0.6997 0.7111 0.6082 1 O O227 1 0.8473 0.7846 0.5665 1 H H228 1 0.7387 0.8688 0.5557 1 H H229 1 0.7471 0.8719 0.4273 1 H H230 1 0.7548 0.5307 0.5058 1 H H231 1 0.7568 0.6169 0.6022 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/ff55f1fa-0d6c-4a26-8203-939d5af8c6f0.cif?v=1783818953507 - Over Ouro MCP: `download_asset(id="92d2cf87-707a-4d73-a771-9c711d2cbd1d")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="92d2cf87-707a-4d73-a771-9c711d2cbd1d")`, then pass it as `input_assets={"file": "92d2cf87-707a-4d73-a771-9c711d2cbd1d"}`. - From Python: `ouro.files.retrieve("92d2cf87-707a-4d73-a771-9c711d2cbd1d")`