diff --git a/qmof_database/relaxed_structures/qmof-020e5f6.cif b/qmof_database/relaxed_structures/qmof-020e5f6.cif new file mode 100644 index 0000000000000000000000000000000000000000..9e4ec6b63a7e3230048210696df261dd9021d1fe --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-020e5f6.cif @@ -0,0 +1,445 @@ +# generated using pymatgen +data_Zn2H35C51N7O8 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 15.31329781 +_cell_length_b 15.31330356 +_cell_length_c 37.43445457 +_cell_angle_alpha 86.10351970 +_cell_angle_beta 86.10356922 +_cell_angle_gamma 74.59887672 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn2H35C51N7O8 +_chemical_formula_sum 'Zn8 H140 C204 N28 O32' +_cell_volume 8432.11230963 +_cell_formula_units_Z 4 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.99825579 0.26209463 0.32461704 1 1.294872 0 0.669512 0.846407 0 2.380772 0 +Zn Zn1 1 0.98751882 0.25046529 0.40163866 1 1.295525 0 0.67021 0.838864 0 2.376341 0 +Zn Zn2 1 0.26209549 0.99825722 0.82461897 1 1.294732 0 0.669556 0.846511 0 2.380807 0 +Zn Zn3 1 0.25046830 0.98752154 0.90164104 1 1.295619 0 0.670244 0.838939 0 2.376185 0 +Zn Zn4 1 0.73789822 0.00174358 0.17538194 1 1.294851 0 0.669522 0.846524 0 2.380698 0 +Zn Zn5 1 0.74952811 0.01248118 0.09836028 1 1.295332 0 0.670192 0.83885 0 2.376353 0 +Zn Zn6 1 0.00174203 0.73789663 0.67538161 1 1.294726 0 0.669473 0.8464 0 2.380829 0 +Zn Zn7 1 0.01248171 0.74952789 0.59835986 1 1.295304 0 0.670179 0.838876 0 2.376312 0 +H H8 1 0.90755532 0.99709643 0.41168662 1 0.08065 0 0.102828 0.103375 0 1.005947 0 +H H9 1 0.28724341 0.16408594 0.42149790 1 0.083577 0 0.101268 0.103471 0 1.001564 0 +H H10 1 0.27362412 0.26953999 0.31228843 1 0.063266 0 0.103319 0.109417 0 0.998671 0 +H H11 1 0.04707318 0.13274671 0.53490594 1 0.114842 0 0.122602 0.121797 0 1.034473 0 +H H12 1 0.43520861 0.27213619 0.31139493 1 0.043005 0 0.099853 0.099334 0 1.00608 0 +H H13 1 0.11369719 0.20869795 0.47200479 1 0.157246 0 0.130266 0.130064 0 0.980839 0 +H H14 1 0.96573847 0.00719567 0.54653952 1 0.075678 0 0.107091 0.116407 0 1.010385 0 +H H15 1 0.85930874 0.95519726 0.58964045 1 0.127059 0 0.107762 0.122257 0 1.026797 0 +H H16 1 0.44970231 0.16270734 0.42060957 1 0.04692 0 0.10009 0.099296 0 1.0053 0 +H H17 1 0.89017863 0.83886838 0.41200371 1 0.069366 0 0.101093 0.097293 0 1.011502 0 +H H18 1 0.98781152 0.52355800 0.41998788 1 0.104243 0 0.107599 0.11405 0 0.992409 0 +H H19 1 0.69429582 0.28724048 0.41910372 1 0.07898 0 0.098016 0.099442 0 1.011815 0 +H H20 1 0.84317393 0.20751430 0.45906969 1 0.162902 0 0.144913 0.113413 0 0.991697 0 +H H21 1 0.28039611 0.02835784 0.59020547 1 0.067988 0 0.099938 0.095631 0 0.995283 0 +H H22 1 0.73728617 0.21477768 0.30943555 1 0.104429 0 0.101894 0.10826 0 1.000625 0 +H H23 1 0.53922493 0.26444336 0.42087577 1 0.048537 0 0.09842 0.097068 0 1.009029 0 +H H24 1 0.39013053 0.96896133 0.74748121 1 0.155859 0 0.15045 0.109778 0 0.946532 0 +H H25 1 0.46608452 0.02782454 0.69443655 1 0.076349 0 0.10626 0.115096 0 1.014539 0 +H H26 1 0.06364490 0.95715879 0.31194045 1 0.102118 0 0.106368 0.106393 0 1.008091 0 +H H27 1 0.98529623 0.68706955 0.42002091 1 0.05669 0 0.096968 0.094001 0 1.015291 0 +H H28 1 0.75363723 0.24452643 0.51701551 1 0.076983 0 0.112107 0.119523 0 0.989471 0 +H H29 1 0.64536954 0.19050270 0.56026882 1 0.112884 0 0.112385 0.117618 0 0.981266 0 +H H30 1 0.21021633 0.02972025 0.65143611 1 0.072108 0 0.099429 0.104732 0 1.051086 0 +H H31 1 0.05129366 0.79848502 0.31280698 1 0.063447 0 0.103384 0.104549 0 0.996677 0 +H H32 1 0.58306543 0.19004314 0.31088382 1 0.055739 0 0.096166 0.092179 0 1.01517 0 +H H33 1 0.94334758 0.71494283 0.30661096 1 0.058271 0 0.097157 0.092992 0 1.018519 0 +H H34 1 0.44451358 0.02783432 0.58064723 1 0.08717 0 0.103769 0.109552 0 1.004867 0 +H H35 1 0.94556022 0.55157671 0.30728803 1 0.100083 0 0.103886 0.107834 0 1.00143 0 +H H36 1 0.14620487 0.14523909 0.77011867 1 0.071341 0 0.113646 0.081648 0 0.9519 0 +H H37 1 0.17088993 0.14045052 0.69818003 1 0.088722 0 0.111374 0.075032 0 0.988655 0 +H H38 1 0.80976660 0.93687186 0.66494831 1 0.120566 0 0.110175 0.138735 0 1.011653 0 +H H39 1 0.75504668 0.04102702 0.68556545 1 0.096154 0 0.113035 0.131032 0 0.969134 0 +H H40 1 0.82134511 0.04211485 0.64440152 1 0.083519 0 0.106592 0.119366 0 1.038138 0 +H H41 1 0.07841148 0.98541700 0.77374078 1 0.120483 0 0.10414 0.120971 0 1.059905 0 +H H42 1 0.11663336 0.97103450 0.69741820 1 0.100748 0 0.106534 0.124313 0 1.027007 0 +H H43 1 0.99709625 0.90755563 0.91168796 1 0.080608 0 0.102804 0.103365 0 1.005941 0 +H H44 1 0.16408139 0.28724552 0.92150006 1 0.083525 0 0.101249 0.103466 0 1.001498 0 +H H45 1 0.26953668 0.27362939 0.81229104 1 0.063216 0 0.103292 0.109386 0 0.998809 0 +H H46 1 0.13274400 0.04707307 0.03490817 1 0.115159 0 0.122604 0.121795 0 1.034434 0 +H H47 1 0.27213285 0.43521242 0.81139781 1 0.043118 0 0.099862 0.099308 0 1.00611 0 +H H48 1 0.20869824 0.11370011 0.97200739 1 0.157214 0 0.130239 0.130062 0 0.980819 0 +H H49 1 0.00719775 0.96573882 0.04654009 1 0.075624 0 0.107093 0.116414 0 1.010362 0 +H H50 1 0.95519653 0.85930808 0.08964051 1 0.127044 0 0.107784 0.122247 0 1.026727 0 +H H51 1 0.16270340 0.44970550 0.92061300 1 0.046704 0 0.100079 0.099213 0 1.005286 0 +H H52 1 0.83886965 0.89017623 0.91200372 1 0.06935 0 0.101089 0.097299 0 1.011485 0 +H H53 1 0.52355882 0.98781176 0.91998882 1 0.10394 0 0.10756 0.114024 0 0.992459 0 +H H54 1 0.28724514 0.69429643 0.91910617 1 0.078804 0 0.097962 0.099401 0 1.011809 0 +H H55 1 0.20751762 0.84317597 0.95907103 1 0.162973 0 0.144917 0.113341 0 0.991754 0 +H H56 1 0.02835701 0.28039518 0.09020441 1 0.067914 0 0.099981 0.095663 0 0.99532 0 +H H57 1 0.21478152 0.73728678 0.80943800 1 0.104549 0 0.101899 0.108233 0 1.00063 0 +H H58 1 0.26444560 0.53922578 0.92087803 1 0.048466 0 0.098388 0.097047 0 1.008964 0 +H H59 1 0.96896466 0.39012910 0.24747967 1 0.155936 0 0.150435 0.109769 0 0.946566 0 +H H60 1 0.02782367 0.46608106 0.19443606 1 0.076445 0 0.106287 0.115124 0 1.014584 0 +H H61 1 0.95715859 0.06364815 0.81194239 1 0.102203 0 0.106337 0.106292 0 1.008116 0 +H H62 1 0.68707060 0.98529640 0.92002108 1 0.056388 0 0.096936 0.093966 0 1.015319 0 +H H63 1 0.24452702 0.75363561 0.01701599 1 0.077004 0 0.112108 0.119538 0 0.989458 0 +H H64 1 0.19050196 0.64536714 0.06026884 1 0.112852 0 0.112368 0.117608 0 0.981243 0 +H H65 1 0.02972107 0.21021330 0.15143481 1 0.072445 0 0.099446 0.104736 0 1.051021 0 +H H66 1 0.79848575 0.05129419 0.81280734 1 0.063488 0 0.103377 0.104547 0 0.996611 0 +H H67 1 0.19004259 0.58306848 0.81088661 1 0.055918 0 0.096222 0.09225 0 1.0152 0 +H H68 1 0.71494314 0.94334011 0.80661163 1 0.058314 0 0.097178 0.09299 0 1.018516 0 +H H69 1 0.02783234 0.44451443 0.08064666 1 0.087092 0 0.103739 0.109496 0 1.004925 0 +H H70 1 0.55157655 0.94555401 0.80728945 1 0.1001 0 0.103876 0.107792 0 1.00151 0 +H H71 1 0.14523582 0.14620075 0.27011781 1 0.070748 0 0.113685 0.081734 0 0.951907 0 +H H72 1 0.14044767 0.17088304 0.19817949 1 0.088776 0 0.111365 0.075083 0 0.988661 0 +H H73 1 0.93687133 0.80976610 0.16494757 1 0.120505 0 0.11022 0.13882 0 1.011516 0 +H H74 1 0.04102453 0.75504538 0.18556490 1 0.0962 0 0.113048 0.131026 0 0.969131 0 +H H75 1 0.04211384 0.82134396 0.14440091 1 0.083553 0 0.10659 0.119384 0 1.038044 0 +H H76 1 0.98541202 0.07841501 0.27374100 1 0.120452 0 0.104159 0.121096 0 1.059803 0 +H H77 1 0.97102492 0.11663541 0.19741829 1 0.100856 0 0.106557 0.124328 0 1.027005 0 +H H78 1 0.00289812 0.09244563 0.08831559 1 0.080735 0 0.102852 0.103443 0 1.005897 0 +H H79 1 0.83591231 0.71275791 0.07850104 1 0.083539 0 0.101245 0.103423 0 1.001562 0 +H H80 1 0.73045973 0.72637660 0.18771046 1 0.063296 0 0.103282 0.109377 0 0.998734 0 +H H81 1 0.86725242 0.95292177 0.96509495 1 0.113792 0 0.122591 0.121823 0 1.034413 0 +H H82 1 0.72786355 0.56479356 0.18860476 1 0.043027 0 0.099843 0.099326 0 1.006108 0 +H H83 1 0.79129952 0.88629962 0.02799585 1 0.157161 0 0.13026 0.130027 0 0.980855 0 +H H84 1 0.99280005 0.03425963 0.95345997 1 0.075695 0 0.107101 0.116385 0 1.010369 0 +H H85 1 0.04479990 0.14069072 0.91036037 1 0.127054 0 0.107782 0.122295 0 1.026736 0 +H H86 1 0.83729232 0.55029738 0.07939021 1 0.046908 0 0.100069 0.099277 0 1.005284 0 +H H87 1 0.16112676 0.10982058 0.08799883 1 0.069528 0 0.101031 0.097162 0 1.011413 0 +H H88 1 0.47643489 0.01219233 0.08001093 1 0.103971 0 0.107547 0.113975 0 0.992435 0 +H H89 1 0.71275806 0.30570518 0.08089500 1 0.078929 0 0.097988 0.099466 0 1.011763 0 +H H90 1 0.79248288 0.15682308 0.04092975 1 0.162982 0 0.144928 0.113349 0 0.991758 0 +H H91 1 0.97164621 0.71959857 0.90979643 1 0.068325 0 0.099922 0.095605 0 0.99536 0 +H H92 1 0.78521828 0.26271309 0.19056358 1 0.104478 0 0.101909 0.108255 0 1.000612 0 +H H93 1 0.73555488 0.46077653 0.07912373 1 0.048501 0 0.098396 0.097016 0 1.009047 0 +H H94 1 0.03100269 0.60985568 0.75251966 1 0.155494 0 0.150438 0.109887 0 0.946482 0 +H H95 1 0.97216666 0.53392327 0.80556350 1 0.076407 0 0.106261 0.115066 0 1.014641 0 +H H96 1 0.04284059 0.93634012 0.18805763 1 0.102281 0 0.106431 0.106482 0 1.008004 0 +H H97 1 0.31292313 0.01470245 0.07997934 1 0.056472 0 0.096958 0.093985 0 1.015274 0 +H H98 1 0.75547009 0.24636104 0.98298520 1 0.09263 0 0.112073 0.119521 0 0.989518 0 +H H99 1 0.80949447 0.35463035 0.93973235 1 0.112892 0 0.112402 0.117653 0 0.981225 0 +H H100 1 0.97029230 0.78978239 0.84856705 1 0.071608 0 0.099464 0.104759 0 1.05106 0 +H H101 1 0.20151615 0.94868945 0.18719246 1 0.062654 0 0.103408 0.104639 0 0.996657 0 +H H102 1 0.80995517 0.41693257 0.18911525 1 0.055818 0 0.096177 0.092181 0 1.015254 0 +H H103 1 0.28505333 0.05664297 0.19338939 1 0.058256 0 0.097152 0.092926 0 1.018624 0 +H H104 1 0.97216207 0.55548163 0.91935301 1 0.087146 0 0.103781 0.109515 0 1.004852 0 +H H105 1 0.44841786 0.05443876 0.19271191 1 0.099934 0 0.103912 0.107905 0 1.001375 0 +H H106 1 0.85481403 0.85383584 0.72988367 1 0.072027 0 0.113693 0.081664 0 0.952051 0 +H H107 1 0.85960423 0.82914843 0.80182260 1 0.090182 0 0.111321 0.074822 0 0.988754 0 +H H108 1 0.06312578 0.19023318 0.83505329 1 0.120615 0 0.11019 0.138756 0 1.01163 0 +H H109 1 0.95897394 0.24495289 0.81443515 1 0.096211 0 0.113039 0.13103 0 0.969136 0 +H H110 1 0.95788125 0.17865454 0.85559841 1 0.083445 0 0.106575 0.119385 0 1.038079 0 +H H111 1 0.01469236 0.92152960 0.72625477 1 0.119883 0 0.104163 0.12104 0 1.059754 0 +H H112 1 0.02906788 0.88332858 0.80257700 1 0.103988 0 0.106658 0.124552 0 1.026907 0 +H H113 1 0.09244382 0.00289641 0.58831595 1 0.080708 0 0.102849 0.103433 0 1.005889 0 +H H114 1 0.71275848 0.83591016 0.57850051 1 0.083583 0 0.101238 0.103432 0 1.001562 0 +H H115 1 0.72637300 0.73046061 0.68771025 1 0.063116 0 0.103258 0.109353 0 0.998825 0 +H H116 1 0.95292054 0.86725280 0.46509447 1 0.113748 0 0.122605 0.121825 0 1.03442 0 +H H117 1 0.56478918 0.72786621 0.68860370 1 0.043046 0 0.099871 0.099327 0 1.006063 0 +H H118 1 0.88629788 0.79130120 0.52799585 1 0.157123 0 0.130239 0.130046 0 0.980833 0 +H H119 1 0.03425731 0.99279939 0.45345962 1 0.075648 0 0.107106 0.116399 0 1.010294 0 +H H120 1 0.14068771 0.04479893 0.41035944 1 0.127033 0 0.107781 0.122305 0 1.026826 0 +H H121 1 0.55029821 0.83729173 0.57938880 1 0.046859 0 0.100083 0.099253 0 1.005353 0 +H H122 1 0.10981984 0.16112464 0.58799808 1 0.069537 0 0.10102 0.097167 0 1.0114 0 +H H123 1 0.01219515 0.47643099 0.58000846 1 0.103726 0 0.107566 0.114004 0 0.992416 0 +H H124 1 0.30570404 0.71275353 0.58089426 1 0.078831 0 0.097966 0.099429 0 1.011773 0 +H H125 1 0.15682321 0.79248107 0.54092860 1 0.162897 0 0.14491 0.11333 0 0.991762 0 +H H126 1 0.71959623 0.97164593 0.40979619 1 0.068393 0 0.099913 0.095625 0 0.995324 0 +H H127 1 0.26271232 0.78521930 0.69056266 1 0.104522 0 0.101888 0.108209 0 1.000598 0 +H H128 1 0.46077424 0.73555344 0.57912243 1 0.048488 0 0.098397 0.097061 0 1.008962 0 +H H129 1 0.60985516 0.03100166 0.25251874 1 0.155483 0 0.150471 0.109948 0 0.946479 0 +H H130 1 0.53392007 0.97216757 0.30556269 1 0.076456 0 0.106279 0.115108 0 1.014525 0 +H H131 1 0.93633732 0.04284177 0.68805755 1 0.102247 0 0.106443 0.106508 0 1.008008 0 +H H132 1 0.01470364 0.31291922 0.57997747 1 0.05686 0 0.096929 0.093934 0 1.015234 0 +H H133 1 0.24635990 0.75546893 0.48298384 1 0.093098 0 0.112111 0.119556 0 0.989562 0 +H H134 1 0.35462893 0.80949557 0.43973122 1 0.112909 0 0.112394 0.117648 0 0.981232 0 +H H135 1 0.78977936 0.97029377 0.34856627 1 0.071657 0 0.099485 0.104761 0 1.051073 0 +H H136 1 0.94868787 0.20151833 0.68719150 1 0.062637 0 0.103422 0.104693 0 0.996621 0 +H H137 1 0.41693171 0.80995616 0.68911383 1 0.055777 0 0.09623 0.092266 0 1.015195 0 +H H138 1 0.05664210 0.28505316 0.69338803 1 0.058328 0 0.097172 0.092981 0 1.01855 0 +H H139 1 0.55548084 0.97215977 0.41935223 1 0.087165 0 0.103791 0.10952 0 1.004942 0 +H H140 1 0.05443897 0.44841683 0.69270918 1 0.099921 0 0.103913 0.107911 0 1.001408 0 +H H141 1 0.85383475 0.85481125 0.22988538 1 0.071958 0 0.113678 0.081696 0 0.952036 0 +H H142 1 0.82914494 0.85960630 0.30182371 1 0.09011 0 0.111303 0.074801 0 0.988791 0 +H H143 1 0.19023052 0.06312415 0.33505183 1 0.120635 0 0.11016 0.138706 0 1.011706 0 +H H144 1 0.24495112 0.95897143 0.31443380 1 0.096111 0 0.113027 0.13099 0 0.969088 0 +H H145 1 0.17865271 0.95788033 0.35559755 1 0.083389 0 0.106574 0.119335 0 1.038149 0 +H H146 1 0.92153253 0.01468907 0.22625442 1 0.119873 0 0.104197 0.121088 0 1.059613 0 +H H147 1 0.88332827 0.02906698 0.30257747 1 0.10402 0 0.106642 0.124529 0 1.026934 0 +C C148 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0.03206207 0.47243277 0.63643661 1 -0.023986 0 -0.014619 -0.028256 0 3.953744 0 +C C318 1 0.10383312 0.95137707 0.45009673 1 -0.027912 0 -0.088742 -0.15963 0 3.987709 0 +C C319 1 0.25425663 0.92852586 0.42127308 1 -0.015839 0 -0.001701 0.027613 0 4.0187 0 +C C320 1 0.45100991 0.77371368 0.63411292 1 -0.013657 0 -0.001868 0.075638 0 3.982903 0 +C C321 1 0.16395382 0.98016548 0.42540154 1 0.039195 0 -0.081046 -0.100239 0 3.945747 0 +C C322 1 0.58900116 0.81176477 0.60305187 1 -0.016969 0 -0.091158 -0.132814 0 3.978801 0 +C C323 1 0.06935670 0.13591333 0.60938058 1 -0.123018 0 -0.092803 -0.143606 0 3.998779 0 +C C324 1 0.27422632 0.74711782 0.63583861 1 -0.034687 0 -0.022413 -0.037561 0 3.960722 0 +C C325 1 0.02274711 0.43348416 0.60457671 1 -0.013459 0 -0.081379 -0.081568 0 3.975361 0 +C C326 1 0.44119730 0.97251011 0.36893346 1 0.95647 0 0.208457 0.263554 0 4.101169 0 +C C327 1 0.02911688 0.19296761 0.63723522 1 0.0212 0 -0.002699 0.077628 0 3.999054 0 +C C328 1 0.33047535 0.73485667 0.60441787 1 -0.031277 0 -0.091214 -0.095696 0 4.004398 0 +C C329 1 0.03483772 0.28769180 0.63672891 1 -0.00111 0 -0.009469 0.064639 0 4.015335 0 +C C330 1 0.09272848 0.80038696 0.52875368 1 0.98677 0 0.152881 0.105359 0 3.878095 0 +C C331 1 0.67869536 0.97197386 0.38703674 1 -0.06743 0 -0.09034 -0.05966 0 4.054994 0 +C C332 1 0.30669259 0.77446219 0.66623512 1 -0.067306 0 -0.086895 -0.088033 0 3.980697 0 +C C333 1 0.41714197 0.74808396 0.60352962 1 -0.048194 0 -0.093404 -0.136349 0 3.99122 0 +C C334 1 0.67959672 0.99106174 0.25567364 1 1.085806 0 0.195083 0.194307 0 3.955519 0 +C C335 1 0.57485916 0.97446177 0.32802032 1 0.035757 0 -0.091041 -0.21511 0 3.941776 0 +C C336 1 0.53562823 0.97488212 0.36293498 1 -0.020519 0 -0.00031 0.057872 0 4.016682 0 +C C337 1 0.97304818 0.06962594 0.66587776 1 -0.050127 0 -0.08539 -0.095718 0 4.018525 0 +C C338 1 0.02471926 0.34211405 0.60469173 1 -0.096239 0 -0.091798 -0.134037 0 3.989395 0 +C C339 1 0.22422134 0.81923115 0.46724555 1 -0.042345 0 -0.091391 -0.173446 0 4.010161 0 +C C340 1 0.28418683 0.84875579 0.44290589 1 -0.0351 0 -0.075953 -0.084114 0 3.961367 0 +C C341 1 0.71861040 0.97111660 0.35249530 1 -0.023472 0 -0.100486 -0.185441 0 3.993919 0 +C C342 1 0.98107690 0.15800876 0.66554709 1 -0.054181 0 -0.09113 -0.134752 0 3.977844 0 +C C343 1 0.39339082 0.78758001 0.66533285 1 -0.038806 0 -0.091845 -0.130484 0 3.986306 0 +C C344 1 0.04648092 0.32678625 0.66841786 1 -0.077393 0 -0.095579 -0.14328 0 4.006589 0 +C C345 1 0.58765261 0.97324103 0.39253578 1 -0.000984 0 -0.090362 -0.127381 0 3.966936 0 +C C346 1 0.04555252 0.41784916 0.66823175 1 -0.036648 0 -0.083682 -0.083487 0 3.988096 0 +C C347 1 0.82594155 0.91935288 0.24282934 1 0.305998 0 0.017331 0.095076 0 3.807948 0 +C C348 1 0.80941162 0.92190654 0.28463750 1 0.286387 0 0.020622 0.042151 0 3.817641 0 +C C349 1 0.22478573 0.99127735 0.34003976 1 0.210601 0 -0.124957 -0.299601 0 3.892087 0 +C C350 1 0.88509869 0.98274280 0.24673530 1 -0.113831 0 -0.08466 -0.122024 0 3.797035 0 +C C351 1 0.86757509 0.98846523 0.28238484 1 -0.071207 0 -0.093757 -0.156041 0 3.838738 0 +N N352 1 0.26226973 0.03158583 0.77140126 1 -1.156201 0 -0.358926 -0.32815 0 3.404685 0 +N N353 1 0.92712602 0.16071630 0.50455788 1 -1.261082 0 -0.223953 0.008254 0 3.817551 0 +N N354 1 0.97882589 0.22239638 0.45541310 1 -1.216485 0 -0.344858 -0.246418 0 3.53709 0 +N N355 1 0.69492162 0.01953934 0.64005458 1 -0.790799 0 -0.134766 0.174213 0 3.745198 0 +N N356 1 0.61795016 0.00775531 0.65711632 1 -0.651485 0 -0.230798 -0.324213 0 3.065033 0 +N N357 1 0.59406990 0.05184315 0.59860671 1 -1.155187 0 -0.342342 -0.435608 0 3.206203 0 +N N358 1 0.28841227 0.03630993 0.71123640 1 -1.228063 0 -0.247767 -0.086427 0 3.683494 0 +N N359 1 0.03158600 0.26226866 0.27140019 1 -1.156019 0 -0.35891 -0.328034 0 3.404479 0 +N N360 1 0.16071638 0.92712617 0.00455936 1 -1.261313 0 -0.22397 0.008228 0 3.817583 0 +N N361 1 0.22240020 0.97882719 0.95541549 1 -1.216593 0 -0.344756 -0.246293 0 3.537055 0 +N N362 1 0.01953567 0.69492203 0.14005348 1 -0.790748 0 -0.134727 0.174286 0 3.745386 0 +N N363 1 0.00774887 0.61794931 0.15711561 1 -0.651467 0 -0.230779 -0.324222 0 3.064972 0 +N N364 1 0.05183871 0.59406825 0.09860572 1 -1.154683 0 -0.342344 -0.435597 0 3.206083 0 +N N365 1 0.03630998 0.28840885 0.21123485 1 -1.227952 0 -0.24779 -0.086402 0 3.683611 0 +N N366 1 0.96842468 0.73772776 0.72859959 1 -1.154987 0 -0.358797 -0.327836 0 3.404478 0 +N N367 1 0.83928276 0.07286995 0.99544206 1 -1.261106 0 -0.224017 0.008059 0 3.817388 0 +N N368 1 0.77759961 0.02117202 0.04458637 1 -1.216564 0 -0.344856 -0.246407 0 3.537089 0 +N N369 1 0.98045873 0.30507730 0.85994691 1 -0.790784 0 -0.134675 0.174276 0 3.745151 0 +N N370 1 0.99224012 0.38205013 0.84288439 1 -0.651267 0 -0.230842 -0.324203 0 3.064914 0 +N N371 1 0.94814959 0.40593202 0.90139374 1 -1.155062 0 -0.34226 -0.435545 0 3.206046 0 +N N372 1 0.96370745 0.71159234 0.78876543 1 -1.227029 0 -0.247823 -0.086599 0 3.683901 0 +N N373 1 0.73772871 0.96842160 0.22859962 1 -1.155132 0 -0.358847 -0.327858 0 3.404517 0 +N N374 1 0.07286907 0.83928155 0.49544146 1 -1.261149 0 -0.224087 0.007989 0 3.817314 0 +N N375 1 0.02117123 0.77760094 0.54458647 1 -1.216441 0 -0.344868 -0.24653 0 3.537155 0 +N N376 1 0.30507415 0.98045571 0.35994509 1 -0.790993 0 -0.134752 0.174284 0 3.745204 0 +N N377 1 0.38204902 0.99223756 0.34288278 1 -0.650864 0 -0.230768 -0.324199 0 3.064878 0 +N N378 1 0.40592859 0.94814924 0.40139268 1 -1.155038 0 -0.342286 -0.435546 0 3.20603 0 +N N379 1 0.71159020 0.96370757 0.28876545 1 -1.227083 0 -0.247757 -0.086511 0 3.683916 0 +O O380 1 0.12976318 0.20659698 0.39716443 1 -1.174201 0 -0.320882 -0.558086 0 2.300923 0 +O O381 1 0.99172882 0.38133200 0.39254567 1 -1.15994 0 -0.317316 -0.542387 0 2.321776 0 +O O382 1 0.84784739 0.28430883 0.39258747 1 -1.171384 0 -0.325044 -0.560186 0 2.286916 0 +O O383 1 0.97865436 0.11993546 0.39179043 1 -1.169047 0 -0.314105 -0.553467 0 2.360723 0 +O O384 1 0.13168881 0.24591652 0.33778330 1 -1.171242 0 -0.317888 -0.561911 0 2.351352 0 +O O385 1 0.86482475 0.25801652 0.33323633 1 -1.167711 0 -0.321811 -0.551435 0 2.31349 0 +O O386 1 0.02249485 0.11661128 0.33270478 1 -1.174029 0 -0.310201 -0.548564 0 2.335135 0 +O O387 1 0.96635611 0.39757051 0.33308729 1 -1.163668 0 -0.319327 -0.547523 0 2.319369 0 +O O388 1 0.20660066 0.12976612 0.89716800 1 -1.174277 0 -0.320887 -0.558063 0 2.300671 0 +O O389 1 0.38133526 0.99172965 0.89254758 1 -1.159959 0 -0.317356 -0.542435 0 2.321731 0 +O O390 1 0.28431387 0.84784837 0.89258961 1 -1.171625 0 -0.324925 -0.560121 0 2.286979 0 +O O391 1 0.11993750 0.97865566 0.89179124 1 -1.169102 0 -0.31401 -0.553362 0 2.360752 0 +O O392 1 0.24592367 0.13169015 0.83778656 1 -1.172185 0 -0.317969 -0.562024 0 2.351144 0 +O O393 1 0.25801985 0.86482506 0.83323879 1 -1.168205 0 -0.321823 -0.551386 0 2.313392 0 +O O394 1 0.11661457 0.02248978 0.83270457 1 -1.173892 0 -0.310309 -0.548732 0 2.335039 0 +O O395 1 0.39756971 0.96635744 0.83308983 1 -1.163563 0 -0.319379 -0.547572 0 2.319334 0 +O O396 1 0.79339643 0.87023773 0.10283328 1 -1.17415 0 -0.320864 -0.558029 0 2.300645 0 +O O397 1 0.61866048 0.00827719 0.10745285 1 -1.159594 0 -0.317378 -0.542477 0 2.321829 0 +O O398 1 0.71568935 0.15215064 0.10741030 1 -1.171542 0 -0.324922 -0.56005 0 2.286828 0 +O O399 1 0.88006165 0.02134048 0.10820884 1 -1.169297 0 -0.31405 -0.553351 0 2.360528 0 +O O400 1 0.75407749 0.86831134 0.16221467 1 -1.172067 0 -0.317908 -0.562043 0 2.35139 0 +O O401 1 0.74197725 0.13517487 0.16676232 1 -1.1683 0 -0.321825 -0.551512 0 2.313584 0 +O O402 1 0.88338324 0.97750343 0.16729483 1 -1.173525 0 -0.310307 -0.548759 0 2.335273 0 +O O403 1 0.60242400 0.03364336 0.16691161 1 -1.163526 0 -0.319263 -0.547432 0 2.319169 0 +O O404 1 0.87023737 0.79339227 0.60283366 1 -1.174188 0 -0.320869 -0.5581 0 2.300789 0 +O O405 1 0.00827648 0.61865930 0.60745091 1 -1.159775 0 -0.317395 -0.542505 0 2.321763 0 +O O406 1 0.15215111 0.71568816 0.60740940 1 -1.171639 0 -0.324855 -0.559916 0 2.286986 0 +O O407 1 0.02134207 0.88006072 0.60821080 1 -1.169226 0 -0.314019 -0.55328 0 2.360694 0 +O O408 1 0.86831039 0.75407046 0.66221515 1 -1.171681 0 -0.317946 -0.562104 0 2.351278 0 +O O409 1 0.13517309 0.74197934 0.66676059 1 -1.168252 0 -0.321746 -0.551283 0 2.313523 0 +O O410 1 0.97750227 0.88338406 0.66729591 1 -1.173652 0 -0.310269 -0.548622 0 2.335278 0 +O O411 1 0.03364038 0.60242309 0.66690919 1 -1.163346 0 -0.319303 -0.547498 0 2.319354 0 diff --git a/qmof_database/relaxed_structures/qmof-0467156.cif b/qmof_database/relaxed_structures/qmof-0467156.cif new file mode 100644 index 0000000000000000000000000000000000000000..096b83e812fe66cf6c59d83f3c1d27f8c9e73b45 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-0467156.cif @@ -0,0 +1,127 @@ +# generated using pymatgen +data_RbH3C7N2O7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.33098511 +_cell_length_b 7.70812039 +_cell_length_c 16.90936279 +_cell_angle_alpha 95.91126120 +_cell_angle_beta 90.00086053 +_cell_angle_gamma 89.99963266 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural RbH3C7N2O7 +_chemical_formula_sum 'Rb4 H12 C28 N8 O28' +_cell_volume 950.43536354 +_cell_formula_units_Z 4 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Rb Rb0 1 0.84106321 0.38715357 0.79762546 1 0 0.944954 0 0.476194 0 0 0.891507 0 0.690241 0 0 0.907762 0 0.66579 0 0 0.805055 0.879548 0 0.707485 0 +Rb Rb1 1 0.34106251 0.61284599 0.70237227 1 0 0.94497 0 0.476145 0 0 0.891541 0 0.690161 0 0 0.907793 0 0.665718 0 0 0.805058 0.87958 0 0.707401 0 +Rb Rb2 1 0.15893643 0.61285361 0.20237382 1 0 0.944943 0 0.476191 0 0 0.891503 0 0.690217 0 0 0.907762 0 0.665781 0 0 0.80505 0.879538 0 0.70746 0 +Rb Rb3 1 0.65893304 0.38715467 0.29762674 1 0 0.944953 0 0.47617 0 0 0.891519 0 0.690175 0 0 0.907771 0 0.665754 0 0 0.805046 0.879555 0 0.707415 0 +H H4 1 0.41899785 0.30951165 0.03663974 1 0 0.147061 0 0.951098 0 0 0.150164 0 1.019312 0 0 0.15497 0 1.013054 0 0 0.129724 0.146653 0 1.023597 0 +H H5 1 0.91900362 0.69048759 0.46336212 1 0 0.14706 0 0.951149 0 0 0.150155 0 1.019343 0 0 0.15496 0 1.013085 0 0 0.129713 0.146635 0 1.023656 0 +H H6 1 0.58100724 0.69048255 0.96336253 1 0 0.147089 0 0.95109 0 0 0.150199 0 1.019284 0 0 0.155005 0 1.013022 0 0 0.129731 0.146679 0 1.023593 0 +H H7 1 0.08098510 0.30951440 0.53663872 1 0 0.147087 0 0.951168 0 0 0.150181 0 1.019402 0 0 0.154985 0 1.013142 0 0 0.129698 0.146673 0 1.023683 0 +H H8 1 0.18914985 0.01966140 0.82791673 1 0 0.135054 0 0.942289 0 0 0.135701 0 1.015809 0 0 0.141061 0 1.008666 0 0 0.127849 0.131809 0 1.020773 0 +H H9 1 0.68914493 0.98033239 0.67208213 1 0 0.135042 0 0.942244 0 0 0.13573 0 1.015738 0 0 0.14108 0 1.008606 0 0 0.127847 0.131839 0 1.020705 0 +H H10 1 0.81085796 0.98034575 0.17208078 1 0 0.135021 0 0.942214 0 0 0.135681 0 1.01572 0 0 0.141044 0 1.008573 0 0 0.127844 0.13179 0 1.020687 0 +H H11 1 0.31086152 0.01966439 0.32791849 1 0 0.135042 0 0.94225 0 0 0.13573 0 1.015747 0 0 0.141078 0 1.008616 0 0 0.127854 0.131838 0 1.020711 0 +H H12 1 0.08353046 0.65907800 0.99764320 1 0 0.386215 0 0.908843 0 0 0.356566 0 0.986218 0 0 0.370112 0 0.972686 0 0 0.299158 0.347099 0 0.995502 0 +H H13 1 0.58352532 0.34091753 0.50235209 1 0 0.386133 0 0.90886 0 0 0.356552 0 0.98615 0 0 0.370099 0 0.97262 0 0 0.299204 0.347085 0 0.995431 0 +H H14 1 0.91646099 0.34091613 0.00235493 1 0 0.386177 0 0.908802 0 0 0.356614 0 0.986056 0 0 0.37016 0 0.972524 0 0 0.299219 0.347146 0 0.995339 0 +H H15 1 0.41647158 0.65908314 0.49764810 1 0 0.386048 0 0.908947 0 0 0.356467 0 0.986249 0 0 0.370013 0 0.972721 0 0 0.299174 0.346999 0 0.995531 0 +C C16 1 0.09356934 0.73378224 0.89327894 1 0 0.657965 0 3.855132 0 0 0.609406 0 4.15545 0 0 0.643571 0 4.148431 0 0 0.209318 0.586272 0 4.159624 0 +C C17 1 0.59356423 0.26620010 0.60670993 1 0 0.65778 0 3.854678 0 0 0.609202 0 4.155075 0 0 0.643357 0 4.14808 0 0 0.209301 0.586068 0 4.159251 0 +C C18 1 0.90643302 0.26621828 0.10671237 1 0 0.657927 0 3.854899 0 0 0.60943 0 4.155198 0 0 0.643592 0 4.148173 0 0 0.209317 0.586294 0 4.159374 0 +C C19 1 0.40643813 0.73379134 0.39328394 1 0 0.657776 0 3.855078 0 0 0.60922 0 4.155415 0 0 0.643371 0 4.148416 0 0 0.209228 0.586085 0 4.159589 0 +C C20 1 0.17778468 0.89371572 0.93520810 1 0 -0.219109 0 3.715543 0 0 -0.198995 0 3.959969 0 0 -0.219175 0 3.984681 0 0 -0.033432 -0.186144 0 3.94328 0 +C C21 1 0.67778329 0.10627422 0.56479111 1 0 -0.219081 0 3.715648 0 0 -0.198911 0 3.959996 0 0 -0.219073 0 3.984691 0 0 -0.033495 -0.186063 0 3.943312 0 +C C22 1 0.82222723 0.10628102 0.06479073 1 0 -0.2192 0 3.715609 0 0 -0.199159 0 3.960067 0 0 -0.219326 0 3.984751 0 0 -0.033488 -0.186308 0 3.943383 0 +C C23 1 0.32221908 0.89372645 0.43520849 1 0 -0.219089 0 3.715561 0 0 -0.198937 0 3.959901 0 0 -0.219092 0 3.984585 0 0 -0.033485 -0.186083 0 3.943212 0 +C C24 1 0.20976311 0.90406259 0.02053765 1 0 0.360189 0 3.808721 0 0 0.335956 0 4.077655 0 0 0.358396 0 4.090573 0 0 0.12116 0.32112 0 4.068797 0 +C C25 1 0.70976117 0.09593369 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3.71623 0 0 0.037347 0 3.98264 0 0 0.025974 0 4.005493 0 0 0.070091 0.040231 0 3.964658 0 +C C39 1 0.19380480 0.17873737 0.42859336 1 0 0.051642 0 3.716074 0 0 0.03748 0 3.982697 0 0 0.026107 0 4.005545 0 0 0.070057 0.04033 0 3.964703 0 +C C40 1 0.21983165 0.02988258 0.89136457 1 0 -0.020594 0 3.670457 0 0 -0.065478 0 3.937294 0 0 -0.052899 0 3.949059 0 0 -0.052017 -0.073174 0 3.929396 0 +C C41 1 0.71983278 0.97010975 0.60863383 1 0 -0.020587 0 3.670558 0 0 -0.065506 0 3.937363 0 0 -0.052916 0 3.949128 0 0 -0.051971 -0.073202 0 3.929463 0 +C C42 1 0.78017207 0.97011674 0.10863260 1 0 -0.020408 0 3.670388 0 0 -0.065305 0 3.937138 0 0 -0.052719 0 3.948882 0 0 -0.051961 -0.072995 0 3.929224 0 +C C43 1 0.28017094 0.02989483 0.39136594 1 0 -0.020572 0 3.670544 0 0 -0.065501 0 3.937318 0 0 -0.052917 0 3.949094 0 0 -0.051957 -0.073191 0 3.929402 0 +N N44 1 0.34567052 0.08865570 0.13887071 1 0 0.491646 0 3.944686 0 0 0.542211 0 4.214582 0 0 0.563641 0 4.225935 0 0 0.051146 0.543881 0 4.181632 0 +N N45 1 0.84567398 0.91134260 0.36113182 1 0 0.491447 0 3.945059 0 0 0.542182 0 4.214755 0 0 0.563613 0 4.226111 0 0 0.051188 0.543934 0 4.181679 0 +N N46 1 0.65432365 0.91133714 0.86112855 1 0 0.491614 0 3.944976 0 0 0.542229 0 4.214806 0 0 0.563662 0 4.226163 0 0 0.051175 0.543981 0 4.181729 0 +N N47 1 0.15432156 0.08865811 0.63887015 1 0 0.491445 0 3.945113 0 0 0.542167 0 4.214823 0 0 0.563599 0 4.226182 0 0 0.051188 0.543876 0 4.181813 0 +N N48 1 0.35222200 0.31950535 0.88206189 1 0 0.4762 0 3.960953 0 0 0.526647 0 4.232763 0 0 0.548221 0 4.243367 0 0 0.045072 0.527046 0 4.202277 0 +N N49 1 0.85222404 0.68049291 0.61793941 1 0 0.47624 0 3.960976 0 0 0.526652 0 4.23284 0 0 0.548259 0 4.243401 0 0 0.045011 0.527044 0 4.202372 0 +N N50 1 0.64777763 0.68050575 0.11793816 1 0 0.476233 0 3.961143 0 0 0.526742 0 4.232756 0 0 0.548187 0 4.243535 0 0 0.044909 0.526925 0 4.202561 0 +N N51 1 0.14777423 0.31950390 0.38206298 1 0 0.476199 0 3.96098 0 0 0.52675 0 4.232626 0 0 0.548206 0 4.243387 0 0 0.045025 0.527049 0 4.202276 0 +O O52 1 0.06776806 0.71502895 0.82061462 1 0 -0.61842 0 1.966275 0 0 -0.58467 0 2.203626 0 0 -0.607004 0 2.195948 0 0 -0.401005 -0.569144 0 2.208379 0 +O O53 1 0.56775717 0.28495646 0.67939315 1 0 -0.618416 0 1.965436 0 0 -0.584604 0 2.202719 0 0 -0.606945 0 2.195058 0 0 -0.400963 -0.569078 0 2.207487 0 +O O54 1 0.93224385 0.28497576 0.17939225 1 0 -0.618558 0 1.965614 0 0 -0.584739 0 2.20278 0 0 -0.607133 0 2.195227 0 0 -0.401042 -0.569205 0 2.20753 0 +O O55 1 0.43223837 0.71503917 0.32061629 1 0 -0.618336 0 1.966093 0 0 -0.584571 0 2.203422 0 0 -0.606907 0 2.195762 0 0 -0.400922 -0.569044 0 2.208173 0 +O O56 1 0.04551698 0.61040041 0.93891684 1 0 -0.563653 0 2.074303 0 0 -0.513184 0 2.296331 0 0 -0.536171 0 2.283759 0 0 -0.354703 -0.497211 0 2.304583 0 +O O57 1 0.54551082 0.38958889 0.56108385 1 0 -0.563459 0 2.074412 0 0 -0.513133 0 2.296542 0 0 -0.536114 0 2.283978 0 0 -0.354728 -0.497136 0 2.304745 0 +O O58 1 0.95447856 0.38960028 0.06108394 1 0 -0.563487 0 2.074451 0 0 -0.513195 0 2.296531 0 0 -0.536172 0 2.283959 0 0 -0.35472 -0.49722 0 2.304783 0 +O O59 1 0.45449154 0.61040663 0.43891966 1 0 -0.56339 0 2.074278 0 0 -0.513025 0 2.296314 0 0 -0.536007 0 2.283752 0 0 -0.354665 -0.497047 0 2.304547 0 +O O60 1 0.30690953 0.97476292 0.18312647 1 0 -0.355663 0 1.776771 0 0 -0.347174 0 1.985351 0 0 -0.357078 0 1.980309 0 0 -0.154452 -0.346011 0 1.981244 0 +O O61 1 0.80690925 0.02523558 0.31687700 1 0 -0.35559 0 1.776858 0 0 -0.347181 0 1.985369 0 0 -0.357083 0 1.980333 0 0 -0.15453 -0.346051 0 1.981226 0 +O O62 1 0.69307919 0.02522728 0.81687090 1 0 -0.35566 0 1.776773 0 0 -0.347166 0 1.985327 0 0 -0.357074 0 1.980289 0 0 -0.154455 -0.346032 0 1.981185 0 +O O63 1 0.19308220 0.97476381 0.68312432 1 0 -0.35562 0 1.776962 0 0 -0.34719 0 1.985479 0 0 -0.357098 0 1.980446 0 0 -0.154521 -0.346041 0 1.981354 0 +O O64 1 0.42684784 0.22674116 0.16310739 1 0 -0.414143 0 1.802283 0 0 -0.410082 0 2.025517 0 0 -0.424091 0 2.022668 0 0 -0.184619 -0.406051 0 2.019834 0 +O O65 1 0.92685275 0.77326061 0.33689227 1 0 -0.414082 0 1.802382 0 0 -0.410075 0 2.025561 0 0 -0.424091 0 2.022718 0 0 -0.184604 -0.406073 0 2.019841 0 +O O66 1 0.57315180 0.77325424 0.83688903 1 0 -0.414139 0 1.802474 0 0 -0.410147 0 2.025778 0 0 -0.424163 0 2.02293 0 0 -0.184664 -0.406137 0 2.020043 0 +O O67 1 0.07314279 0.22674010 0.66310970 1 0 -0.414094 0 1.802413 0 0 -0.410105 0 2.025627 0 0 -0.424123 0 2.022785 0 0 -0.184639 -0.406089 0 2.019928 0 +O O68 1 0.47352502 0.42429715 0.90721956 1 0 -0.373062 0 1.782416 0 0 -0.364864 0 1.994334 0 0 -0.376232 0 1.989406 0 0 -0.145249 -0.362364 0 1.990603 0 +O O69 1 0.97352280 0.57569659 0.59277996 1 0 -0.373108 0 1.78236 0 0 -0.364872 0 1.994262 0 0 -0.37625 0 1.98932 0 0 -0.145253 -0.362373 0 1.990541 0 +O O70 1 0.52648553 0.57570352 0.09278004 1 0 -0.373061 0 1.78254 0 0 -0.364893 0 1.994416 0 0 -0.376215 0 1.989541 0 0 -0.145176 -0.362319 0 1.990779 0 +O O71 1 0.02647684 0.42430279 0.40722076 1 0 -0.373143 0 1.782414 0 0 -0.364969 0 1.99429 0 0 -0.376294 0 1.989408 0 0 -0.145292 -0.362434 0 1.990605 0 +O O72 1 0.26839311 0.32857828 0.81839155 1 0 -0.395772 0 1.813508 0 0 -0.393985 0 2.039367 0 0 -0.405611 0 2.03488 0 0 -0.172821 -0.391219 0 2.035384 0 +O O73 1 0.76840151 0.67141777 0.68160911 1 0 -0.395763 0 1.813523 0 0 -0.393945 0 2.03936 0 0 -0.405583 0 2.034856 0 0 -0.172786 -0.391183 0 2.035384 0 +O O74 1 0.73159288 0.67143419 0.18161211 1 0 -0.395759 0 1.813454 0 0 -0.394052 0 2.039306 0 0 -0.40563 0 2.034875 0 0 -0.172826 -0.391213 0 2.03541 0 +O O75 1 0.23159403 0.32858294 0.31839286 1 0 -0.395731 0 1.813426 0 0 -0.394011 0 2.039239 0 0 -0.405589 0 2.034798 0 0 -0.172791 -0.391213 0 2.035298 0 +O O76 1 0.15907799 0.77920494 0.05975526 1 0 -0.558948 0 2.083273 0 0 -0.520921 0 2.321482 0 0 -0.547269 0 2.320221 0 0 -0.366823 -0.502597 0 2.321708 0 +O O77 1 0.65907657 0.22079157 0.44024302 1 0 -0.558908 0 2.083308 0 0 -0.520909 0 2.321482 0 0 -0.547256 0 2.320229 0 0 -0.366855 -0.502591 0 2.32171 0 +O O78 1 0.84092574 0.22078915 0.94024110 1 0 -0.558927 0 2.083457 0 0 -0.520903 0 2.321562 0 0 -0.54725 0 2.3203 0 0 -0.366838 -0.502584 0 2.321791 0 +O O79 1 0.34092443 0.77921041 0.55975722 1 0 -0.558888 0 2.083355 0 0 -0.520876 0 2.321474 0 0 -0.547225 0 2.320224 0 0 -0.366861 -0.502557 0 2.321703 0 diff --git a/qmof_database/relaxed_structures/qmof-04ab17d.cif b/qmof_database/relaxed_structures/qmof-04ab17d.cif new file mode 100644 index 0000000000000000000000000000000000000000..9064a08c65df4ee1ff1441c17d1bfd4a7423d4dc --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-04ab17d.cif @@ -0,0 +1,79 @@ +# generated using pymatgen +data_CuH7CN9 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.66401773 +_cell_length_b 6.74187647 +_cell_length_c 10.11669894 +_cell_angle_alpha 77.53531208 +_cell_angle_beta 73.75407420 +_cell_angle_gamma 65.14513382 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH7CN9 +_chemical_formula_sum 'Cu2 H14 C2 N18' +_cell_volume 334.39076241 +_cell_formula_units_Z 2 +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 + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cu Cu0 1 0.00000227 0.50001865 0.99999233 1 0.798626 -0.672012 1.881426 -0.504 0.773879 -0.767195 2.273723 -0.623 0.850201 -0.823969 2.216174 -0.697 0.747587 0.727361 -0.728637 2.314033 -0.575 +Cu Cu1 1 0.50007570 0.99993945 0.50001481 1 0.800347 -0.673511 1.880769 -0.505 0.774969 -0.767477 2.274018 -0.623 0.851448 -0.824197 2.216354 -0.698 0.747135 0.728822 -0.728576 2.313191 -0.575 +H H2 1 0.55402887 0.74629094 0.91704996 1 0.334374 0.001636 0.899593 0.001 0.323954 -3e-05 0.959098 0.0 0.331134 0.000168 0.954704 0.0 0.284207 0.319023 -0.000214 0.962196 -0.001 +H H3 1 0.21754203 0.75379350 0.58284746 1 0.33482 0.001627 0.899285 0.001 0.324695 -4.1e-05 0.958119 0.0 0.331863 0.000156 0.953727 0.0 0.284214 0.319607 -0.000215 0.961437 -0.001 +H H4 1 0.44595539 0.25373284 0.08294328 1 0.334411 0.001641 0.899659 0.001 0.323987 -3e-05 0.959144 0.0 0.33117 0.000167 0.954742 0.0 0.28425 0.319054 -0.000214 0.962237 -0.001 +H H5 1 0.78253239 0.24616441 0.41715886 1 0.334883 0.001623 0.899256 0.001 0.324693 -4.1e-05 0.958158 0.0 0.331885 0.000156 0.953734 0.0 0.284183 0.319585 -0.000215 0.961498 -0.001 +H H6 1 0.67099620 0.49764856 0.87383095 1 0.310567 0.00153 0.950093 0.001 0.290685 -2.4e-05 1.032509 0.0 0.297637 0.000263 1.028489 0.0 0.278625 0.285803 -0.000302 1.035504 0.0 +H H7 1 0.04253649 0.00244268 0.62608848 1 0.310801 0.001473 0.949969 0.001 0.290671 -4.4e-05 1.032705 0.0 0.297598 0.000251 1.028736 0.0 0.278333 0.285728 -0.000306 1.035807 0.0 +H H8 1 0.32898968 0.50235696 0.12619269 1 0.310639 0.00153 0.95004 0.001 0.290679 -2.4e-05 1.032561 0.0 0.297633 0.000262 1.028534 0.0 0.278606 0.285796 -0.000303 1.035556 0.0 +H H9 1 0.95753648 0.99753348 0.37389099 1 0.310844 0.001474 0.949724 0.001 0.290653 -4.4e-05 1.032508 0.0 0.297582 0.000252 1.028537 0.0 0.278402 0.285711 -0.000305 1.03561 0.0 +H H10 1 0.80186501 0.67055628 0.77905837 1 0.332052 0.001687 0.913658 0.001 0.321363 -0.00024 0.976593 0.0 0.328485 -1.1e-05 0.972082 0.0 0.281834 0.316637 -0.000596 0.979432 0.0 +H H11 1 0.25162270 0.82948273 0.72088228 1 0.333312 0.001355 0.911769 0.001 0.322586 -0.00033 0.974566 0.0 0.329634 -7.1e-05 0.970123 0.0 0.281908 0.317621 -0.000593 0.9778 0.0 +H H12 1 0.19809499 0.32944616 0.22093008 1 0.332153 0.001685 0.913405 0.001 0.321395 -0.00024 0.976447 0.0 0.328519 -1e-05 0.971931 0.0 0.281818 0.316668 -0.000596 0.979291 0.0 +H H13 1 0.74837710 0.17050310 0.27913423 1 0.333259 0.00135 0.911752 0.001 0.322491 -0.000331 0.974614 0.0 0.32954 -7.1e-05 0.97017 0.0 0.281854 0.317528 -0.000594 0.977848 0.0 +H H14 1 0.03901853 0.25022701 0.75008167 1 0.10918 0.000552 0.9454 0.0 0.119804 0.000373 1.002164 0.0 0.121244 0.000294 1.000728 0.0 0.151255 0.11838 0.000429 1.003731 0.0 +H H15 1 0.96098671 0.74983483 0.24986810 1 0.109164 0.000554 0.945488 0.0 0.119726 0.000373 1.002273 0.0 0.121127 0.000294 1.000957 0.0 0.151287 0.11831 0.000429 1.003823 0.0 +C C16 1 0.22988968 0.25021200 0.75004407 1 0.181031 0.011517 3.707785 0.005 0.136075 0.003576 3.975037 -0.001 0.149496 0.006154 3.992445 0.002 0.150882 0.127416 0.001814 3.963776 -0.002 +C C17 1 0.77012209 0.74980857 0.24993428 1 0.180988 0.011499 3.707878 0.005 0.136127 0.003571 3.975257 -0.001 0.149534 0.006167 3.992645 0.002 0.150818 0.127477 0.001816 3.963978 -0.002 +N N18 1 0.27410525 0.34451289 0.83911666 1 -0.265315 -0.06427 3.233206 -0.084 -0.222239 -0.051665 3.536696 -0.072 -0.249083 -0.042816 3.554609 -0.064 -0.255583 -0.206198 -0.056983 3.526359 -0.075 +N N19 1 0.45740941 0.15579534 0.66092554 1 -0.266708 -0.065236 3.236987 -0.086 -0.224038 -0.051762 3.540583 -0.072 -0.250951 -0.042805 3.558465 -0.064 -0.255304 -0.208005 -0.056933 3.529973 -0.075 +N N20 1 0.72589623 0.65549446 0.16087362 1 -0.265345 -0.064269 3.233274 -0.084 -0.222356 -0.05167 3.53682 -0.072 -0.249199 -0.042819 3.554727 -0.064 -0.25566 -0.206317 -0.056989 3.526494 -0.075 +N N21 1 0.54262622 0.84418069 0.33907866 1 -0.266629 -0.065233 3.237155 -0.086 -0.224018 -0.051762 3.54076 -0.072 -0.250925 -0.042803 3.558631 -0.064 -0.255249 -0.207985 -0.056931 3.530155 -0.075 +N N22 1 0.53690461 0.30623308 0.80362327 1 -0.078917 -0.001867 2.964909 -0.004 -0.05518 -0.003069 3.241939 -0.005 -0.054139 -0.000868 3.254931 -0.002 -0.083112 -0.055567 -0.004825 3.23342 -0.007 +N N23 1 0.64658931 0.19392109 0.69637004 1 -0.078389 -0.001483 2.965199 -0.004 -0.053647 -0.002995 3.241659 -0.005 -0.052481 -0.000815 3.254635 -0.002 -0.083574 -0.05391 -0.004814 3.233237 -0.006 +N N24 1 0.46310952 0.69372146 0.19640120 1 -0.078635 -0.001871 2.964987 -0.004 -0.05488 -0.003068 3.242072 -0.005 -0.05383 -0.000873 3.255053 -0.002 -0.083005 -0.055271 -0.004826 3.233554 -0.007 +N N25 1 0.35344641 0.80601202 0.30366270 1 -0.078626 -0.001466 2.965538 -0.004 -0.05384 -0.002992 3.241989 -0.005 -0.05267 -0.00082 3.254957 -0.002 -0.083637 -0.054096 -0.004815 3.233559 -0.006 +N N26 1 0.72842443 0.62120526 0.88017462 1 -0.839052 -0.09188 2.98771 -0.116 -0.840222 -0.062539 3.238902 -0.082 -0.873983 -0.049239 3.227123 -0.07 -0.794554 -0.81913 -0.07034 3.247794 -0.087 +N N27 1 0.22991816 0.87885619 0.61975346 1 -0.841122 -0.091343 2.986796 -0.115 -0.842452 -0.062215 3.238446 -0.081 -0.876248 -0.048963 3.226665 -0.069 -0.794272 -0.821229 -0.070264 3.247582 -0.087 +N N28 1 0.27156131 0.37881356 0.11982349 1 -0.839282 -0.091879 2.987562 -0.116 -0.840361 -0.06254 3.23903 -0.082 -0.874119 -0.049238 3.227236 -0.07 -0.794605 -0.819268 -0.070339 3.247929 -0.087 +N N29 1 0.77014111 0.12110667 0.38025252 1 -0.841193 -0.091346 2.986514 -0.115 -0.84226 -0.06222 3.238231 -0.081 -0.876076 -0.048968 3.226396 -0.069 -0.794313 -0.82101 -0.07027 3.247415 -0.087 +N N30 1 0.00000071 0.00000792 0.99999363 1 0.378885 0.011584 4.306318 0.011 0.414475 0.001399 4.622525 0.001 0.429992 0.001336 4.652956 0.001 0.057393 0.404198 0.001753 4.600317 0.002 +N N31 1 0.99988881 0.50005177 0.50001347 1 0.376902 0.013914 4.302447 0.013 0.412788 0.002143 4.621532 0.002 0.42836 0.001935 4.652276 0.002 0.056734 0.402689 0.00175 4.599899 0.002 +N N32 1 0.12922257 0.84701030 0.93582685 1 -0.529211 -0.020899 2.545674 -0.028 -0.540937 -0.001474 2.829297 -0.004 -0.555764 0.000483 2.835622 -0.001 -0.264892 -0.529342 -0.0045 2.824227 -0.007 +N N33 1 0.91210674 0.65305506 0.56413569 1 -0.524351 -0.024374 2.543557 -0.032 -0.538836 -0.001947 2.828931 -0.004 -0.554094 0.000265 2.835666 -0.002 -0.264197 -0.528038 -0.004495 2.824065 -0.007 +N N34 1 0.87078846 0.15299379 0.06415927 1 -0.529232 -0.020909 2.546018 -0.028 -0.540834 -0.001473 2.829585 -0.004 -0.555667 0.000478 2.835938 -0.001 -0.2648 -0.529259 -0.004499 2.824537 -0.007 +N N35 1 0.08768760 0.34702455 0.43587633 1 -0.525231 -0.024384 2.543602 -0.032 -0.539596 -0.001952 2.828908 -0.004 -0.554854 0.000273 2.835655 -0.002 -0.264566 -0.528789 -0.004502 2.824014 -0.007 diff --git a/qmof_database/relaxed_structures/qmof-06ba8af.cif b/qmof_database/relaxed_structures/qmof-06ba8af.cif new file mode 100644 index 0000000000000000000000000000000000000000..253da463a01d60ed8c8d7a0f653061a45477c27f --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-06ba8af.cif @@ -0,0 +1,176 @@ +# generated using pymatgen +data_Ag2H10C15NO4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.01807504 +_cell_length_b 10.28828549 +_cell_length_c 17.37800000 +_cell_angle_alpha 98.84059965 +_cell_angle_beta 96.77053933 +_cell_angle_gamma 104.98020735 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Ag2H10C15NO4 +_chemical_formula_sum 'Ag8 H40 C60 N4 O16' +_cell_volume 1349.59470198 +_cell_formula_units_Z 4 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Ag Ag0 1 0.41754753 0.95514098 0.41613620 1 0 0.481192 0 1.621146 0 0 0.361764 0 2.11273 0 0 0.400539 0 2.043039 0 0.545016 0 0.401587 0.335455 0 2.159969 0 +Ag Ag1 1 0.58245093 0.04485956 0.58386342 1 0 0.481196 0 1.621167 0 0 0.361747 0 2.112793 0 0 0.40052 0 2.043099 0 0.544893 0 0.401578 0.335437 0 2.160031 0 +Ag Ag2 1 0.24448034 0.09019277 0.51963239 1 0 0.554282 0 1.511788 0 0 0.443138 0 1.977839 0 0 0.475324 0 1.916075 0 0.615411 0 0.421007 0.421601 0 2.019449 0 +Ag Ag3 1 0.75552063 0.90980776 0.48036852 1 0 0.554301 0 1.511771 0 0 0.443165 0 1.977798 0 0 0.475349 0 1.916036 0 0.615405 0 0.421017 0.421629 0 2.019408 0 +Ag Ag4 1 0.42293944 0.53575258 0.91581650 1 0 0.489087 0 1.593357 0 0 0.365259 0 2.081864 0 0 0.402689 0 2.014827 0 0.576055 0 0.402675 0.339986 0 2.127429 0 +Ag Ag5 1 0.57706101 0.46425001 0.08418342 1 0 0.489089 0 1.593369 0 0 0.365274 0 2.081891 0 0 0.402705 0 2.01485 0 0.576047 0 0.402676 0.340003 0 2.127452 0 +Ag Ag6 1 0.35892712 0.64618162 0.06284016 1 0 0.51615 0 1.573722 0 0 0.412217 0 2.041534 0 0 0.442178 0 1.985361 0 0.564265 0 0.416872 0.391625 0 2.08014 0 +Ag Ag7 1 0.64107547 0.35381994 0.93716035 1 0 0.51615 0 1.573692 0 0 0.412235 0 2.04149 0 0 0.442195 0 1.98532 0 0.564294 0 0.416866 0.391645 0 2.080095 0 +H H8 1 0.66938969 0.47846809 0.54232229 1 0 0.098665 0 0.949603 0 0 0.109856 0 1.012011 0 0 0.112977 0 1.009808 0 0.074244 0 0.104888 0.107545 0 1.013755 0 +H H9 1 0.33060802 0.52153039 0.45767652 1 0 0.098648 0 0.949651 0 0 0.109848 0 1.012048 0 0 0.112966 0 1.009852 0 0.074227 0 0.104879 0.107536 0 1.013793 0 +H H10 1 0.06338375 0.64532554 0.28823409 1 0 0.090933 0 0.998671 0 0 0.102626 0 1.059675 0 0 0.105129 0 1.059121 0 0.077197 0 0.096068 0.100777 0 1.060229 0 +H H11 1 0.93662010 0.35467602 0.71176764 1 0 0.090898 0 0.998692 0 0 0.102615 0 1.05967 0 0 0.105119 0 1.059118 0 0.077236 0 0.096064 0.100766 0 1.060225 0 +H H12 1 0.75299406 0.24332016 0.16778043 1 0 0.086666 0 0.972758 0 0 0.098023 0 1.034898 0 0 0.100391 0 1.034448 0 0.07205 0 0.097443 0.096225 0 1.035473 0 +H H13 1 0.24700802 0.75668346 0.83221909 1 0 0.086646 0 0.972834 0 0 0.097999 0 1.034977 0 0 0.100367 0 1.034527 0 0.072034 0 0.09745 0.0962 0 1.03555 0 +H H14 1 0.62525020 0.20531743 0.28782289 1 0 0.094968 0 1.002036 0 0 0.10629 0 1.062569 0 0 0.108876 0 1.061609 0 0.081638 0 0.100002 0.104401 0 1.063377 0 +H H15 1 0.37475113 0.79468413 0.71217583 1 0 0.094955 0 1.002055 0 0 0.106286 0 1.062574 0 0 0.10887 0 1.06162 0 0.081615 0 0.1 0.104397 0 1.063383 0 +H H16 1 0.89509215 0.69570809 0.54462141 1 0 0.10285 0 0.932415 0 0 0.117651 0 0.985635 0 0 0.120731 0 0.983612 0 0.097907 0 0.106834 0.115315 0 0.987162 0 +H H17 1 0.10490505 0.30429245 0.45537872 1 0 0.102862 0 0.932429 0 0 0.117678 0 0.985632 0 0 0.120758 0 0.983607 0 0.097897 0 0.106855 0.115343 0 0.987158 0 +H H18 1 0.97374380 0.46334677 0.16767101 1 0 0.097411 0 0.972529 0 0 0.105374 0 1.039053 0 0 0.108965 0 1.036566 0 0.104465 0 0.098467 0.102699 0 1.041027 0 +H H19 1 0.02625916 0.53665582 0.83232904 1 0 0.097362 0 0.972559 0 0 0.105305 0 1.039106 0 0 0.108913 0 1.036599 0 0.104483 0 0.098447 0.102632 0 1.041078 0 +H H20 1 0.52040652 0.35856374 0.61331728 1 0 0.105009 0 0.949868 0 0 0.110677 0 1.017559 0 0 0.113792 0 1.015323 0 0.13006 0 0.119036 0.108305 0 1.019537 0 +H H21 1 0.47959999 0.64143474 0.38668490 1 0 0.10498 0 0.949929 0 0 0.110605 0 1.017665 0 0 0.113721 0 1.015428 0 0.130023 0 0.119022 0.108237 0 1.019638 0 +H H22 1 0.23205001 0.22954395 0.83159908 1 0 0.113011 0 0.947501 0 0 0.117427 0 1.013823 0 0 0.120946 0 1.011279 0 0.142508 0 0.120553 0.114842 0 1.015895 0 +H H23 1 0.76795059 0.77045556 0.16840171 1 0 0.113024 0 0.947518 0 0 0.117424 0 1.013864 0 0 0.120943 0 1.011317 0 0.142531 0 0.120544 0.114835 0 1.015945 0 +H H24 1 0.73123532 0.56358488 0.80225814 1 0 0.137578 0 0.953851 0 0 0.156448 0 1.01804 0 0 0.158118 0 1.017283 0 0.099287 0 0.09997 0.155141 0 1.018677 0 +H H25 1 0.26876601 0.43641668 0.19774173 1 0 0.137593 0 0.953826 0 0 0.156464 0 1.018014 0 0 0.158133 0 1.017258 0 0.099392 0 0.099973 0.155157 0 1.018652 0 +H H26 1 0.69404576 0.57316374 0.70000018 1 0 0.126372 0 0.930347 0 0 0.15026 0 0.98193 0 0 0.151533 0 0.982225 0 0.051668 0 0.098094 0.149334 0 0.981688 0 +H H27 1 0.30595610 0.42683577 0.29999953 1 0 0.126384 0 0.930337 0 0 0.150273 0 0.981913 0 0 0.151547 0 0.982207 0 0.051679 0 0.098101 0.149348 0 0.981671 0 +H H28 1 0.56991869 0.63885318 0.76735093 1 0 0.132932 0 0.95137 0 0 0.152571 0 1.014044 0 0 0.153422 0 1.014799 0 0.096773 0 0.098597 0.151869 0 1.013645 0 +H H29 1 0.43008066 0.36114633 0.23264864 1 0 0.132915 0 0.951387 0 0 0.152559 0 1.014054 0 0 0.15341 0 1.014809 0 0.096755 0 0.098586 0.151857 0 1.013655 0 +H H30 1 0.18021356 0.95028338 0.66332188 1 0 0.141285 0 0.943429 0 0 0.159238 0 1.007224 0 0 0.161309 0 1.006156 0 0.099929 0 0.10047 0.15751 0 1.008359 0 +H H31 1 0.81978578 0.04971614 0.33667769 1 0 0.141287 0 0.943415 0 0 0.159247 0 1.007207 0 0 0.161318 0 1.00614 0 0.099951 0 0.100473 0.157519 0 1.00834 0 +H H32 1 0.09290854 0.99982112 0.74992735 1 0 0.124457 0 0.936626 0 0 0.148516 0 0.988418 0 0 0.149808 0 0.988877 0 0.069194 0 0.0985 0.147645 0 0.987939 0 +H H33 1 0.90709080 0.00017839 0.25007280 1 0 0.124472 0 0.93663 0 0 0.148534 0 0.988418 0 0 0.149827 0 0.988875 0 0.069213 0 0.098519 0.147663 0 0.987937 0 +H H34 1 0.00733986 0.02792662 0.65665985 1 0 0.126644 0 0.944995 0 0 0.143468 0 1.016069 0 0 0.145455 0 1.01378 0 0.093105 0 0.095834 0.141981 0 1.017705 0 +H H35 1 0.99266148 0.97207494 0.34334060 1 0 0.126662 0 0.945014 0 0 0.143495 0 1.01608 0 0 0.145476 0 1.013797 0 0.093113 0 0.095837 0.142006 0 1.017718 0 +H H36 1 0.94884575 0.33041464 0.85738540 1 0 0.110517 0 0.984689 0 0 0.120695 0 1.044295 0 0 0.123557 0 1.043353 0 0.116302 0 0.102748 0.118807 0 1.044801 0 +H H37 1 0.05115145 0.66958589 0.14261358 1 0 0.110514 0 0.984649 0 0 0.120694 0 1.044254 0 0 0.123555 0 1.043318 0 0.116309 0 0.102765 0.118807 0 1.04476 0 +H H38 1 0.05747610 0.23246282 0.11615567 1 0 0.104742 0 0.939988 0 0 0.118485 0 0.995089 0 0 0.121362 0 0.994073 0 0.120343 0 0.10865 0.116517 0 0.995711 0 +H H39 1 0.94252560 0.76753977 0.88384374 1 0 0.104747 0 0.939989 0 0 0.118492 0 0.995089 0 0 0.121368 0 0.994075 0 0.120347 0 0.108636 0.116524 0 0.995711 0 +H H40 1 0.53459639 0.87280055 0.84552277 1 0 0.09791 0 0.998914 0 0 0.10715 0 1.063109 0 0 0.110201 0 1.061551 0 0.131495 0 0.100394 0.105022 0 1.064259 0 +H H41 1 0.46540761 0.12719793 0.15447696 1 0 0.097913 0 0.998829 0 0 0.107161 0 1.063016 0 0 0.110202 0 1.06147 0 0.131514 0 0.1004 0.10503 0 1.064175 0 +H H42 1 0.83860185 0.00801228 0.11193639 1 0 0.095132 0 0.950144 0 0 0.107129 0 1.010325 0 0 0.110403 0 1.008475 0 0.088497 0 0.103233 0.104786 0 1.011828 0 +H H43 1 0.16139771 0.99199133 0.88806357 1 0 0.09512 0 0.950125 0 0 0.107102 0 1.010322 0 0 0.11038 0 1.008471 0 0.088474 0 0.10323 0.104759 0 1.011825 0 +H H44 1 0.73315706 0.21619117 0.73630805 1 0 0.080284 0 0.990939 0 0 0.090216 0 1.05769 0 0 0.092839 0 1.05657 0 0.057925 0 0.09006 0.088419 0 1.058368 0 +H H45 1 0.26683637 0.78380936 0.26369187 1 0 0.080348 0 0.990867 0 0 0.090233 0 1.057665 0 0 0.092856 0 1.056545 0 0.057895 0 0.090071 0.088439 0 1.058334 0 +H H46 1 0.52887841 0.98578348 0.72980000 1 0 0.08053 0 1.00082 0 0 0.091009 0 1.066123 0 0 0.093736 0 1.06466 0 0.068461 0 0.088525 0.089051 0 1.067246 0 +H H47 1 0.47111768 0.01421398 0.27019921 1 0 0.080561 0 1.000839 0 0 0.091046 0 1.066134 0 0 0.093779 0 1.06466 0 0.068504 0 0.088542 0.089087 0 1.067262 0 +C C48 1 0.77007828 0.40267282 0.35800268 1 0 0.044178 0 3.736826 0 0 0.0551 0 3.961322 0 0 0.055005 0 3.986717 0 -0.022727 0 -0.002963 0.055269 0 3.944531 0 +C C49 1 0.22992143 0.59732772 0.64199643 1 0 0.044163 0 3.73679 0 0 0.055115 0 3.961274 0 0 0.055008 0 3.986659 0 -0.022745 0 -0.002934 0.055287 0 3.944481 0 +C C50 1 0.89817531 0.53044284 0.35829517 1 0 0.045105 0 3.737312 0 0 0.055316 0 3.964405 0 0 0.055381 0 3.989514 0 -0.018992 0 -0.004512 0.055404 0 3.947493 0 +C C51 1 0.10182692 0.46955770 0.64170465 1 0 0.045054 0 3.737356 0 0 0.055272 0 3.964449 0 0 0.055335 0 3.989563 0 -0.018954 0 -0.004517 0.055359 0 3.947537 0 +C C52 1 0.94450161 0.63531096 0.42804113 1 0 -0.103053 0 3.72285 0 0 -0.086265 0 3.962315 0 0 -0.093576 0 3.984076 0 -0.038827 0 -0.014042 -0.08194 0 3.947655 0 +C C53 1 0.05549988 0.36468753 0.57195905 1 0 -0.103115 0 3.722808 0 0 -0.086329 0 3.962319 0 0 -0.093641 0 3.984078 0 -0.038911 0 -0.014051 -0.082003 0 3.947659 0 +C C54 1 0.73367845 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2.341252 0 +O O116 1 0.22082231 0.76673495 0.40679041 1 0 -0.582291 0 2.120305 0 0 -0.501109 0 2.389516 0 0 -0.535276 0 2.381074 0 -1.108325 0 -0.318421 -0.477451 0 2.394195 0 +O O117 1 0.77917666 0.23326354 0.59320848 1 0 -0.582365 0 2.120322 0 0 -0.501171 0 2.389598 0 0 -0.53533 0 2.381132 0 -1.108363 0 -0.318469 -0.477511 0 2.394277 0 +O O118 1 0.05410205 0.87573788 0.47363554 1 0 -0.621767 0 2.159478 0 0 -0.539551 0 2.442264 0 0 -0.572475 0 2.429169 0 -1.1367 0 -0.322054 -0.516849 0 2.450169 0 +O O119 1 0.94589818 0.12426061 0.52636456 1 0 -0.62187 0 2.159449 0 0 -0.539607 0 2.442234 0 0 -0.572532 0 2.429137 0 -1.136753 0 -0.322114 -0.516906 0 2.450141 0 +O O120 1 0.15577201 0.45875060 0.06247720 1 0 -0.600692 0 2.086344 0 0 -0.52424 0 2.353766 0 0 -0.556657 0 2.344325 0 -1.11992 0 -0.320369 -0.501822 0 2.35977 0 +O O121 1 0.84422896 0.54124994 0.93752141 1 0 -0.600658 0 2.086188 0 0 -0.524211 0 2.353635 0 0 -0.556629 0 2.344202 0 -1.119952 0 -0.320355 -0.501793 0 2.359639 0 +O O122 1 0.55943101 0.82792152 0.05567264 1 0 -0.59382 0 2.126016 0 0 -0.519438 0 2.393338 0 0 -0.552714 0 2.387926 0 -1.113688 0 -0.319254 -0.496384 0 2.396211 0 +O O123 1 0.44057247 0.17207902 0.94433013 1 0 -0.5939 0 2.126014 0 0 -0.519517 0 2.393351 0 0 -0.552794 0 2.387933 0 -1.113642 0 -0.319279 -0.496465 0 2.396231 0 +O O124 1 0.58509067 0.74856967 0.92915159 1 0 -0.598428 0 2.121486 0 0 -0.521137 0 2.390322 0 0 -0.553643 0 2.3805 0 -1.136028 0 -0.319752 -0.498727 0 2.396233 0 +O O125 1 0.41489796 0.25143496 0.07084730 1 0 -0.598492 0 2.121432 0 0 -0.521247 0 2.390335 0 0 -0.553752 0 2.38051 0 -1.136069 0 -0.319787 -0.498834 0 2.396246 0 +O O126 1 0.19617162 0.37600417 0.93915017 1 0 -0.607095 0 2.151212 0 0 -0.531621 0 2.421798 0 0 -0.563442 0 2.410943 0 -1.136564 0 -0.314481 -0.509522 0 2.42845 0 +O O127 1 0.80382934 0.62399637 0.06084901 1 0 -0.607062 0 2.15118 0 0 -0.531579 0 2.421813 0 0 -0.5634 0 2.410958 0 -1.13651 0 -0.314474 -0.50948 0 2.428464 0 diff --git a/qmof_database/relaxed_structures/qmof-0a0e6b0.cif b/qmof_database/relaxed_structures/qmof-0a0e6b0.cif new file mode 100644 index 0000000000000000000000000000000000000000..b827cc6eb9658f573a98435c9ae93407d1913f47 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-0a0e6b0.cif @@ -0,0 +1,143 @@ +# generated using pymatgen +data_CuH10C8(NO2)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.84347835 +_cell_length_b 12.74699429 +_cell_length_c 16.26507107 +_cell_angle_alpha 89.99545730 +_cell_angle_beta 90.00198556 +_cell_angle_gamma 95.72599985 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH10C8(NO2)2 +_chemical_formula_sum 'Cu4 H40 C32 N8 O16' +_cell_volume 999.19151441 +_cell_formula_units_Z 4 +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 + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cu Cu0 1 0.47051823 0.67218921 0.77260466 1 0.855136 0.708582 1.804562 0.509 0.836839 0.792575 2.195469 0.622 0.925439 0.859957 2.126297 0.705 0.722919 0.783189 0.744654 2.242771 0.569 +Cu Cu1 1 0.02948204 0.82775555 0.27259237 1 0.85495 0.70784 1.804857 0.509 0.836336 0.792123 2.195914 0.622 0.925296 0.859829 2.126397 0.705 0.722662 0.782552 0.742848 2.243336 0.568 +Cu Cu2 1 0.52948484 0.32774061 0.22739271 1 0.854699 -0.773604 1.804929 -0.508 0.836132 -0.847505 2.195915 -0.622 0.92499 -0.932742 2.126664 -0.704 0.722597 0.78242 -0.784182 2.243217 -0.567 +Cu Cu3 1 0.97050531 0.17221608 0.72739884 1 0.854802 0.7084 1.804638 0.509 0.836493 0.792492 2.19559 0.622 0.925183 0.859947 2.126366 0.705 0.722766 0.782819 0.74433 2.242858 0.569 +H H4 1 0.35717842 0.55233966 0.98833265 1 0.079191 0.004501 0.938361 0.006 0.095196 0.002868 0.997779 0.004 0.095709 0.001975 0.997133 0.003 0.107417 0.094645 0.003527 0.998396 0.005 +H H5 1 0.14282338 0.94771728 0.48827227 1 0.079324 0.004627 0.938362 0.006 0.095169 0.003009 0.997782 0.004 0.095685 0.002081 0.997179 0.003 0.107446 0.094659 0.003687 0.998347 0.005 +H H6 1 0.64288991 0.44769579 0.01169361 1 0.079367 -0.004861 0.938431 -0.006 0.095225 -0.003024 0.997966 -0.004 0.095721 -0.002122 0.997342 -0.003 0.107472 0.094709 -0.003642 0.998549 -0.005 +H H7 1 0.85727735 0.05231579 0.51169435 1 0.079229 0.004606 0.938244 0.006 0.095209 0.002965 0.997615 0.004 0.095733 0.00206 0.996983 0.003 0.107377 0.094655 0.003623 0.998226 0.005 +H H8 1 0.13672786 0.63376631 0.93867350 1 0.089175 0.000194 0.912291 0.001 0.106958 0.00013 0.971061 0.0 0.106305 3.2e-05 0.972613 0.0 0.114573 0.107198 0.000228 0.97027 0.001 +H H9 1 0.36325845 0.86629313 0.43861429 1 0.089221 0.000182 0.91248 0.001 0.106982 0.000125 0.971133 0.0 0.106355 2.6e-05 0.972691 0.0 0.114451 0.107227 0.00022 0.970353 0.001 +H H10 1 0.86327568 0.36627390 0.06139026 1 0.089284 -0.000235 0.912524 -0.001 0.107144 -0.000162 0.971143 0.0 0.106498 -5.4e-05 0.972688 0.0 0.114534 0.107384 -0.000261 0.970362 -0.001 +H H11 1 0.63676846 0.13375733 0.56129699 1 0.089383 0.000194 0.912138 0.001 0.107035 0.000125 0.970981 0.0 0.106394 2.5e-05 0.972547 0.0 0.114594 0.107276 0.000224 0.970179 0.001 +H H12 1 0.64705184 0.68921912 0.07375041 1 0.121982 0.000552 0.957614 0.001 0.128797 0.000491 1.022337 0.001 0.132861 0.000323 1.020456 0.0 0.110032 0.125681 0.000641 1.024066 0.001 +H H13 1 0.85283811 0.81087540 0.57372829 1 0.122283 0.000727 0.957328 0.001 0.128879 0.000783 1.022306 0.001 0.132974 0.000554 1.020339 0.0 0.109909 0.125769 0.00098 1.024041 0.001 +H H14 1 0.35284297 0.31088581 0.92625862 1 0.122295 -0.000424 0.957451 -0.001 0.128913 -0.000321 1.022399 -0.001 0.133018 -0.00023 1.020412 0.0 0.109971 0.125791 -0.000382 1.024168 -0.001 +H H15 1 0.14708267 0.18921847 0.42624755 1 0.121999 0.000564 0.957532 0.001 0.12876 0.000584 1.022333 0.001 0.132847 0.000436 1.020387 0.0 0.110032 0.125632 0.000697 1.024077 0.001 +H H16 1 0.98962351 0.84928048 0.07237616 1 0.108167 0.000135 0.976588 0.0 0.115962 1e-06 1.040143 0.0 0.119311 -4.5e-05 1.037712 0.0 0.106725 0.113255 5.6e-05 1.04225 0.0 +H H17 1 0.51037930 0.65078101 0.57239798 1 0.108288 0.000149 0.976348 0.0 0.116059 7e-06 1.039969 0.0 0.119346 -4.1e-05 1.037646 0.0 0.106736 0.11343 6.2e-05 1.041993 0.0 +H H18 1 0.01033209 0.15079683 0.92759537 1 0.108358 -0.000255 0.97618 0.0 0.116061 3.2e-05 1.03988 0.0 0.11935 1.3e-05 1.037551 0.0 0.106689 0.113397 4.7e-05 1.041943 0.0 +H H19 1 0.48966748 0.34928205 0.42761229 1 0.108105 0.000208 0.97646 0.0 0.116004 -5.4e-05 1.03996 0.0 0.119311 -3e-05 1.037583 0.0 0.106697 0.113321 -7e-05 1.042039 0.0 +H H20 1 0.08172348 0.94661994 0.93851964 1 0.099988 0.000652 0.962836 0.0 0.10954 0.000728 1.025138 0.001 0.112398 0.000514 1.024423 0.0 0.104674 0.10734 0.000912 1.025958 0.001 +H H21 1 0.41846955 0.55336292 0.43857757 1 0.099982 0.000275 0.962859 0.0 0.109727 0.000279 1.024957 0.0 0.112603 0.000228 1.02422 0.0 0.104766 0.107516 0.000309 1.025793 0.001 +H H22 1 0.91838496 0.05338001 0.06142608 1 0.100089 -0.000334 0.962788 0.0 0.109703 -0.000324 1.025043 0.0 0.112581 -0.000266 1.024301 0.0 0.10467 0.107497 -0.000352 1.025881 -0.001 +H H23 1 0.58179051 0.44660935 0.56146406 1 0.099951 0.000647 0.962971 0.0 0.109545 0.000725 1.025214 0.001 0.112405 0.00051 1.024499 0.0 0.104622 0.10734 0.000909 1.026036 0.001 +H H24 1 0.83446077 0.87597798 0.81148228 1 0.094136 0.001255 0.941084 0.002 0.101152 0.001072 1.004764 0.002 0.103592 0.000754 1.002455 0.001 0.121048 0.099043 0.001337 1.006772 0.002 +H H25 1 0.66583626 0.62391964 0.31154492 1 0.094382 0.001243 0.940934 0.002 0.101236 0.001021 1.004768 0.002 0.103686 0.00074 1.002446 0.001 0.121039 0.099115 0.001246 1.006798 0.002 +H H26 1 0.16574391 0.12393361 0.18845913 1 0.094346 -0.001368 0.940927 -0.002 0.101236 -0.001101 1.004729 -0.002 0.103683 -0.00081 1.002408 -0.001 0.121055 0.099118 -0.001322 1.006749 -0.002 +H H27 1 0.33451654 0.37596663 0.68850040 1 0.094098 0.001257 0.941216 0.002 0.101132 0.001076 1.004856 0.002 0.103573 0.000757 1.002545 0.001 0.121098 0.099044 0.00134 1.006859 0.002 +H H28 1 0.89599864 0.53545309 0.64445425 1 0.004817 0.006213 0.918099 0.008 0.017145 0.004017 0.982188 0.005 0.016218 0.002659 0.977586 0.003 0.105331 0.017884 0.005145 0.985394 0.006 +H H29 1 0.60400900 0.96452486 0.14448035 1 0.005 0.006204 0.917896 0.007 0.017346 0.003981 0.981968 0.005 0.016418 0.00264 0.977366 0.003 0.105411 0.018092 0.00508 0.985183 0.006 +H H30 1 0.10400518 0.46455716 0.35547302 1 0.004816 -0.006782 0.918069 -0.007 0.017206 -0.004267 0.98211 -0.005 0.016282 -0.002875 0.977495 -0.003 0.10534 0.017959 -0.005368 0.98531 -0.006 +H H31 1 0.39602248 0.03543412 0.85553977 1 0.004808 0.006249 0.91813 0.008 0.017121 0.004032 0.982234 0.005 0.016202 0.002677 0.977621 0.003 0.105359 0.01786 0.005153 0.985441 0.006 +H H32 1 0.11111064 0.81016751 0.69461732 1 0.0092 0.000525 0.960022 0.001 0.013772 0.000246 1.041029 0.001 0.013694 4.1e-05 1.036282 0.0 0.104348 0.013604 0.000456 1.044507 0.001 +H H33 1 0.38880582 0.68981487 0.19464802 1 0.009186 0.000179 0.960047 0.001 0.013746 5.4e-05 1.041033 0.0 0.013662 -4.7e-05 1.036285 0.0 0.104339 0.0136 0.000124 1.044507 0.0 +H H34 1 0.88882874 0.18983331 0.30538496 1 0.009195 -0.000204 0.96017 -0.001 0.013749 -4.6e-05 1.041181 0.0 0.013659 4.8e-05 1.036433 0.0 0.104302 0.013604 -0.000102 1.04466 0.0 +H H35 1 0.61112391 0.31014968 0.80542926 1 0.009071 0.000507 0.960233 0.001 0.013839 0.000218 1.041028 0.001 0.013688 2.3e-05 1.036342 0.0 0.104324 0.013661 0.000417 1.04452 0.001 +H H36 1 0.19768540 0.50804469 0.84369566 1 0.304484 -0.000655 0.927162 -0.002 0.292354 0.000591 0.987807 0.0 0.30121 0.000376 0.981955 0.0 0.286044 0.286022 0.000747 0.99222 0.0 +H H37 1 0.30206413 0.99198156 0.34362494 1 0.304186 -0.000567 0.927362 -0.002 0.292008 0.000589 0.988092 0.0 0.300869 0.00038 0.982264 0.0 0.285941 0.285665 0.000724 0.992497 0.0 +H H38 1 0.80204950 0.49197910 0.15635396 1 0.304361 0.000334 0.927225 0.002 0.292129 -0.000708 0.988046 0.0 0.300995 -0.000497 0.982206 0.0 0.285927 0.285789 -0.000831 0.992461 0.0 +H H39 1 0.69763108 0.00807931 0.65633000 1 0.304661 -0.000662 0.926832 -0.002 0.292541 0.000585 0.987462 0.0 0.301393 0.000372 0.981614 0.0 0.286137 0.28621 0.000739 0.991871 0.0 +H H40 1 0.54367156 0.51051345 0.85672896 1 0.298768 -0.000618 0.941402 -0.002 0.286461 0.000439 1.003867 0.0 0.29464 8.8e-05 0.999156 -0.001 0.282801 0.280668 0.000748 1.007405 0.0 +H H41 1 0.95606561 0.98947151 0.35666182 1 0.298936 -0.000968 0.941256 -0.002 0.286415 0.000106 1.004053 0.0 0.294628 -9.5e-05 0.999289 -0.001 0.282707 0.280559 0.000237 1.007688 0.0 +H H42 1 0.45602843 0.48945674 0.14331205 1 0.29875 0.000779 0.941571 0.002 0.286292 -0.000166 1.004254 0.0 0.2945 2.3e-05 0.999508 0.001 0.282686 0.280447 -0.000278 1.00787 0.0 +H H43 1 0.04362087 0.01052550 0.64332571 1 0.298979 -0.000597 0.940831 -0.002 0.286569 0.000478 1.003455 0.0 0.294695 0.000113 0.998814 -0.001 0.282804 0.280785 0.000797 1.006968 0.0 +C C44 1 0.34536053 0.60654916 0.93624383 1 -6.8e-05 -0.001624 3.665142 -0.004 -0.061654 0.001569 3.935918 -0.001 -0.05602 0.000702 3.945723 -0.001 -0.065787 -0.0652 0.002274 3.929649 0.0 +C C45 1 0.15460048 0.89348608 0.43620661 1 -0.000714 -0.001509 3.665508 -0.004 -0.061904 0.001605 3.935826 -0.001 -0.05638 0.000728 3.945822 -0.001 -0.065602 -0.065514 0.002313 3.929567 0.0 +C C46 1 0.65462129 0.39347923 0.06377690 1 -0.000839 0.001024 3.665627 0.004 -0.062386 -0.001817 3.936448 0.001 -0.056754 -0.000986 3.946307 0.001 -0.065906 -0.065961 -0.002436 3.930141 0.0 +C C47 1 0.84539991 0.10654231 0.56376124 1 -0.000741 -0.001575 3.665224 -0.004 -0.06207 0.001591 3.935783 -0.001 -0.056516 0.000723 3.945689 -0.001 -0.065844 -0.065612 0.002298 3.929505 0.0 +C C48 1 0.55782403 0.70012969 0.94406921 1 0.230965 -0.004258 3.710047 -0.004 0.235946 0.00046 3.955159 0.0 0.2456 -0.000744 3.976177 -0.001 0.12039 0.229659 0.00145 3.941268 0.001 +C C49 1 0.94217875 0.79989155 0.44406043 1 0.230919 -0.004445 3.710434 -0.004 0.235618 0.000309 3.955527 0.0 0.245299 -0.000835 3.976594 -0.001 0.120154 0.229335 0.001218 3.941632 0.001 +C C50 1 0.44218189 0.29988844 0.05592877 1 0.231021 0.003721 3.710016 0.004 0.235861 -0.000596 3.955217 0.0 0.245521 0.000516 3.976248 0.001 0.120238 0.229568 -0.001448 3.941321 -0.001 +C C51 1 0.05788042 0.20012499 0.55592833 1 0.230946 -0.004252 3.709727 -0.004 0.235933 0.000435 3.954815 0.0 0.245609 -0.000752 3.975848 -0.001 0.120168 0.229644 0.001408 3.940908 0.001 +C C52 1 0.68933552 0.73337201 0.01705907 1 -0.158793 0.006984 3.689413 0.007 -0.174704 0.002657 3.930688 0.003 -0.183128 0.002506 3.950481 0.003 -0.082861 -0.169526 0.00279 3.918108 0.003 +C C53 1 0.81061369 0.76669097 0.51705524 1 -0.158567 0.007085 3.68891 0.007 -0.17429 0.002789 3.930149 0.003 -0.182697 0.002613 3.949943 0.003 -0.082546 -0.16912 0.002938 3.917555 0.003 +C C54 1 0.31060724 0.26669584 0.98293768 1 -0.158724 -0.00748 3.689164 -0.007 -0.174464 -0.002695 3.930325 -0.003 -0.182881 -0.00265 3.950131 -0.003 -0.082515 -0.169281 -0.002707 3.917714 -0.003 +C C55 1 0.18938396 0.23337370 0.48293905 1 -0.158815 0.006854 3.689515 0.007 -0.174675 0.002594 3.930826 0.003 -0.183091 0.002495 3.950625 0.003 -0.082824 -0.169497 0.002659 3.918256 0.003 +C C56 1 0.88177451 0.82259462 0.01602931 1 -0.004983 -0.008106 3.714132 -0.007 -0.023201 -0.002342 3.960596 -0.002 -0.018001 -0.002609 3.977972 -0.002 -0.069211 -0.026861 -0.002056 3.949575 -0.002 +C C57 1 0.61823893 0.67744635 0.51604689 1 -0.005012 -0.008183 3.714079 -0.007 -0.023262 -0.002453 3.960625 -0.002 -0.018031 -0.002667 3.978008 -0.003 -0.069119 -0.026997 -0.002248 3.949575 -0.002 +C C58 1 0.11819236 0.17746297 0.98394776 1 -0.005023 0.007519 3.714293 0.007 -0.023218 0.002365 3.96081 0.002 -0.017991 0.002467 3.978208 0.002 -0.069115 -0.026908 0.002277 3.949734 0.002 +C C59 1 0.38183046 0.32259305 0.48396338 1 -0.005 -0.008085 3.714201 -0.007 -0.023341 -0.002388 3.960675 -0.002 -0.018114 -0.00259 3.978084 -0.002 -0.069156 -0.027027 -0.00217 3.949632 -0.002 +C C60 1 0.93563839 0.87608197 0.94198576 1 -0.129444 0.009612 3.740029 0.01 -0.14229 0.004176 3.990682 0.005 -0.151033 0.003637 4.012257 0.004 -0.086556 -0.136663 0.004578 3.976712 0.005 +C C61 1 0.56449290 0.62391101 0.44202646 1 -0.129559 0.009271 3.739567 0.01 -0.142551 0.003771 3.99018 0.005 -0.15131 0.003381 4.011751 0.004 -0.086677 -0.136917 0.004024 3.976228 0.005 +C C62 1 0.06442404 0.12392352 0.05797348 1 -0.129651 -0.010026 3.739668 -0.01 -0.142523 -0.003994 3.99023 -0.005 -0.151283 -0.00364 4.011804 -0.004 -0.086605 -0.13688 -0.004189 3.976244 -0.005 +C C63 1 0.43569910 0.37607706 0.55800164 1 -0.129115 0.009599 3.739646 0.01 -0.141961 0.004186 3.990307 0.005 -0.150703 0.003639 4.011878 0.004 -0.086403 -0.136333 0.004584 3.976339 0.005 +C C64 1 0.80006799 0.83783041 0.87101454 1 0.143863 -0.00735 3.690271 -0.008 0.11241 -0.000641 3.950034 -0.002 0.122461 -0.001639 3.967995 -0.003 0.050812 0.10553 0.0002 3.939139 -0.001 +C C65 1 0.70015835 0.66211663 0.37105856 1 0.143698 -0.007568 3.689848 -0.008 0.112232 -0.000855 3.949543 -0.002 0.122286 -0.00177 3.967509 -0.003 0.050529 0.105333 -9.4e-05 3.938686 -0.001 +C C66 1 0.20008630 0.16212457 0.12893979 1 0.143663 0.006633 3.68943 0.008 0.112255 0.000526 3.949135 0.002 0.122313 0.001392 3.967086 0.003 0.050639 0.105363 -0.000175 3.938269 0.001 +C C67 1 0.30013398 0.33782172 0.62897323 1 0.143777 -0.007311 3.689504 -0.008 0.112334 -0.000613 3.949342 -0.002 0.122385 -0.001614 3.967307 -0.003 0.050781 0.105424 0.000233 3.938469 -0.001 +C C68 1 0.02390658 0.58550067 0.68886795 1 0.560176 -0.006731 3.937039 -0.009 0.502581 -0.001308 4.243743 -0.004 0.539765 -0.001615 4.236903 -0.003 0.132818 0.477643 -0.00094 4.247053 -0.004 +C C69 1 0.47607307 0.91446568 0.18888314 1 0.560209 -0.006685 3.936574 -0.009 0.502561 -0.001305 4.243287 -0.004 0.539752 -0.001605 4.236489 -0.003 0.132931 0.47761 -0.000948 4.246586 -0.004 +C C70 1 0.97607227 0.41446229 0.31109436 1 0.560138 0.005787 3.936839 0.009 0.502464 0.000954 4.243582 0.004 0.539657 0.001255 4.236767 0.003 0.132896 0.47752 0.000632 4.246866 0.004 +C C71 1 0.52392215 0.08551224 0.81114127 1 0.560394 -0.006702 3.936868 -0.009 0.502785 -0.001292 4.24358 -0.004 0.539969 -0.001599 4.236742 -0.003 0.132828 0.477839 -0.000927 4.246915 -0.004 +C C72 1 0.32078182 0.84823279 0.67864556 1 0.538204 -0.004848 3.921854 -0.007 0.475697 -0.000531 4.229592 -0.002 0.510098 -0.000662 4.224729 -0.002 0.133012 0.452331 -0.000389 4.231717 -0.002 +C C73 1 0.17916432 0.65174404 0.17863959 1 0.538362 -0.00433 3.922017 -0.006 0.475771 -0.000472 4.229757 -0.002 0.510179 -0.000606 4.224912 -0.002 0.133115 0.452387 -0.000351 4.231896 -0.002 +C C74 1 0.67919878 0.15175224 0.32138254 1 0.538357 0.003712 3.921966 0.006 0.475785 0.000287 4.229723 0.002 0.5102 0.000396 4.224882 0.002 0.133184 0.452395 0.000215 4.23184 0.002 +C C75 1 0.82079889 0.34822996 0.82138297 1 0.538148 -0.004835 3.922672 -0.007 0.475517 -0.000591 4.230454 -0.002 0.509973 -0.000697 4.225613 -0.002 0.132917 0.452152 -0.00048 4.23257 -0.002 +N N76 1 0.37753069 0.55631557 0.85583459 1 -0.59443 0.11063 3.142711 0.136 -0.58219 0.071985 3.425173 0.092 -0.617152 0.057181 3.424781 0.078 -0.640449 -0.561022 0.080247 3.427316 0.099 +N N77 1 0.12227250 0.94368976 0.35577856 1 -0.593792 0.109789 3.142407 0.135 -0.58151 0.071453 3.42483 0.092 -0.616567 0.056945 3.424523 0.078 -0.64014 -0.560215 0.079181 3.426967 0.097 +N N78 1 0.62226026 0.44368611 0.14419535 1 -0.593798 -0.119747 3.14264 -0.134 -0.581333 -0.076415 3.424922 -0.092 -0.616425 -0.061938 3.424609 -0.078 -0.640014 -0.560028 -0.083446 3.427016 -0.097 +N N79 1 0.87749584 0.05633560 0.64418991 1 -0.594498 0.110664 3.142179 0.136 -0.582208 0.072086 3.424613 0.092 -0.617116 0.05725 3.424314 0.078 -0.640473 -0.56105 0.080331 3.426725 0.099 +N N80 1 0.61688025 0.75159401 0.87247892 1 -0.342924 0.074226 3.309006 0.093 -0.297603 0.053541 3.596347 0.071 -0.328434 0.044942 3.616615 0.063 -0.348492 -0.279558 0.058192 3.585135 0.074 +N N81 1 0.88329671 0.74836079 0.37249426 1 -0.34335 0.074147 3.310064 0.093 -0.297582 0.053469 3.596971 0.071 -0.328484 0.044919 3.617258 0.063 -0.348369 -0.279532 0.057944 3.58579 0.074 +N N82 1 0.38324990 0.24836334 0.12749999 1 -0.343087 -0.080895 3.309497 -0.093 -0.29756 -0.05724 3.596644 -0.071 -0.328448 -0.048912 3.616946 -0.063 -0.348416 -0.279507 -0.061123 3.585453 -0.074 +N N83 1 0.11693270 0.25158942 0.62751356 1 -0.342681 0.074184 3.308365 0.093 -0.297524 0.053526 3.595848 0.071 -0.328373 0.044935 3.616135 0.063 -0.348485 -0.279479 0.058135 3.584621 0.074 +O O84 1 0.28739544 0.58376518 0.68126287 1 -0.573976 0.083068 2.083885 0.111 -0.537535 0.053152 2.353501 0.077 -0.578107 0.040885 2.346284 0.063 -0.332769 -0.510101 0.061133 2.357789 0.084 +O O85 1 0.21258166 0.91620270 0.18126234 1 -0.574047 0.08289 2.083834 0.11 -0.537484 0.053034 2.353393 0.077 -0.578151 0.04083 2.34619 0.063 -0.332772 -0.509996 0.060801 2.357672 0.084 +O O86 1 0.71257680 0.41619620 0.31871113 1 -0.574068 -0.090556 2.083973 -0.11 -0.537436 -0.056828 2.353581 -0.076 -0.578079 -0.044508 2.346397 -0.063 -0.332743 -0.509952 -0.064207 2.357832 -0.084 +O O87 1 0.78741569 0.08379099 0.81874916 1 -0.574155 0.082938 2.083826 0.111 -0.537526 0.053122 2.353364 0.077 -0.578105 0.040865 2.346154 0.063 -0.332782 -0.510115 0.061061 2.357653 0.084 +O O88 1 0.90945744 0.63818333 0.74144363 1 -0.597861 -0.001492 2.1043 0.001 -0.567223 -0.001457 2.384422 0.0 -0.597257 -0.002409 2.370578 -0.001 -0.327884 -0.546933 -0.000372 2.393799 0.002 +O O89 1 0.59047547 0.86178124 0.24147843 1 -0.597917 -0.001555 2.104185 0.001 -0.567245 -0.001497 2.384258 0.0 -0.597338 -0.002432 2.370392 -0.001 -0.327991 -0.546965 -0.000449 2.393713 0.002 +O O90 1 0.09047877 0.36175125 0.25853037 1 -0.597617 0.001163 2.104158 -0.001 -0.567037 0.001291 2.384261 0.0 -0.597098 0.002196 2.370404 0.001 -0.327899 -0.546773 0.000271 2.393677 -0.002 +O O91 1 0.40946059 0.13821485 0.75857365 1 -0.597929 -0.001504 2.104154 0.001 -0.567369 -0.001462 2.384284 0.0 -0.59742 -0.00241 2.370457 -0.001 -0.32796 -0.547096 -0.000386 2.393666 0.002 +O O92 1 0.52925396 0.80171968 0.70282934 1 -0.572903 0.069994 2.115076 0.094 -0.53957 0.046222 2.405011 0.067 -0.580337 0.035609 2.397392 0.055 -0.333953 -0.5117 0.053817 2.409513 0.075 +O O93 1 0.97063545 0.69822267 0.20281732 1 -0.572537 0.069695 2.115051 0.093 -0.53923 0.046064 2.405075 0.067 -0.580114 0.035573 2.397481 0.055 -0.333745 -0.51123 0.053379 2.409546 0.074 +O O94 1 0.47064292 0.19819127 0.29716803 1 -0.572477 -0.076048 2.114965 -0.093 -0.539165 -0.049257 2.404844 -0.067 -0.580052 -0.038745 2.397287 -0.055 -0.333752 -0.511112 -0.056175 2.409235 -0.074 +O O95 1 0.02926505 0.30176398 0.79714377 1 -0.572545 0.069805 2.115247 0.093 -0.539267 0.046087 2.405215 0.067 -0.580064 0.035539 2.39759 0.055 -0.333884 -0.511349 0.053568 2.409655 0.075 +O O96 1 0.34151568 0.93314981 0.63861308 1 -0.562968 0.010851 2.001429 0.014 -0.5049 0.006085 2.216645 0.009 -0.529871 0.003201 2.210413 0.005 -0.315025 -0.486208 0.00922 2.219623 0.012 +O O97 1 0.15851342 0.56686164 0.13857651 1 -0.563343 0.006285 2.001913 0.008 -0.504961 0.003962 2.216989 0.005 -0.529903 0.002357 2.210707 0.003 -0.315108 -0.486355 0.00543 2.220097 0.007 +O O98 1 0.65856155 0.06688800 0.36148696 1 -0.563287 -0.006352 2.0017 -0.007 -0.504956 -0.003764 2.216816 -0.005 -0.52991 -0.002274 2.210523 -0.003 -0.315053 -0.486312 -0.005071 2.219924 -0.006 +O O99 1 0.84155196 0.43310836 0.86144851 1 -0.56303 0.010276 2.002136 0.014 -0.504955 0.005589 2.217417 0.008 -0.529928 0.002887 2.211129 0.004 -0.314902 -0.486275 0.008536 2.220444 0.012 diff --git a/qmof_database/relaxed_structures/qmof-145f48b.cif b/qmof_database/relaxed_structures/qmof-145f48b.cif new file mode 100644 index 0000000000000000000000000000000000000000..58f28dcbbe76fdbf147f9a72d5ed3275fc5503e5 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-145f48b.cif @@ -0,0 +1,185 @@ +# generated using pymatgen +data_AlH10C19BrO7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.69680938 +_cell_length_b 24.97763360 +_cell_length_c 27.05423563 +_cell_angle_alpha 95.78729577 +_cell_angle_beta 90.00069342 +_cell_angle_gamma 89.99780779 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AlH10C19BrO7 +_chemical_formula_sum 'Al4 H40 C76 Br4 O28' +_cell_volume 4502.30877134 +_cell_formula_units_Z 4 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Al Al0 1 0.22382514 0.74990482 0.74887292 1 2.50155 0 0.390713 1.643675 0 2.560153 0 +Al Al1 1 0.78187614 0.24897818 0.25102434 1 2.501798 0 0.39642 1.645828 0 2.564007 0 +Al Al2 1 0.72382302 0.75010573 0.75111831 1 2.501489 0 0.390886 1.643905 0 2.559632 0 +Al Al3 1 0.28187815 0.25102663 0.24897366 1 2.501687 0 0.396372 1.645935 0 2.563945 0 +H H4 1 0.74285311 0.38156111 0.04633359 1 0.080021 0 0.100318 0.108768 0 1.01976 0 +H H5 1 0.25943308 0.61746379 0.95277974 1 0.065746 0 0.100749 0.109945 0 1.018851 0 +H H6 1 0.24282669 0.11844022 0.45365325 1 0.08061 0 0.100345 0.108816 0 1.019711 0 +H H7 1 0.75938479 0.88256495 0.54721750 1 0.06522 0 0.100716 0.109987 0 1.018906 0 +H H8 1 0.30547939 0.44582216 0.10309746 1 0.062355 0 0.10201 0.10461 0 1.002782 0 +H H9 1 0.70124479 0.55116397 0.89499809 1 0.051427 0 0.101859 0.103424 0 1.004787 0 +H H10 1 0.80547349 0.05417710 0.39690387 1 0.062324 0 0.102037 0.104655 0 1.002819 0 +H H11 1 0.20115047 0.94884383 0.60499090 1 0.050822 0 0.101849 0.103369 0 1.004551 0 +H H12 1 0.30744149 0.37805857 0.16391195 1 0.110607 0 0.110467 0.11897 0 0.991491 0 +H H13 1 0.70013833 0.61831812 0.83340878 1 0.12148 0 0.108087 0.112793 0 0.997921 0 +H H14 1 0.80744610 0.12193971 0.33608789 1 0.110537 0 0.110446 0.118906 0 0.991539 0 +H H15 1 0.20007231 0.88169042 0.66657946 1 0.122414 0 0.108104 0.112744 0 0.997782 0 +H H16 1 0.33117712 0.46576216 0.02484295 1 0.030239 0 0.099113 0.09567 0 1.024847 0 +H H17 1 0.67221856 0.53305448 0.97445950 1 0.05213 0 0.098904 0.095466 0 1.024524 0 +H H18 1 0.83113156 0.03424592 0.47516546 1 0.030602 0 0.099157 0.09574 0 1.024599 0 +H H19 1 0.17215952 0.96696815 0.52552991 1 0.051797 0 0.098866 0.095352 0 1.024556 0 +H H20 1 0.31412826 0.53280259 0.96451606 1 0.051894 0 0.098265 0.095017 0 1.024441 0 +H H21 1 0.68916588 0.46608761 0.03488393 1 0.061146 0 0.098439 0.095005 0 1.023655 0 +H H22 1 0.81406109 0.96721455 0.53549934 1 0.051858 0 0.098391 0.095172 0 1.024476 0 +H H23 1 0.18914637 0.03392819 0.46510444 1 0.061041 0 0.098504 0.094982 0 1.023895 0 +H H24 1 0.71673632 0.59017172 0.53511314 1 0.090255 0 0.111089 0.11555 0 0.980986 0 +H H25 1 0.30430922 0.46479821 0.41655364 1 0.067584 0 0.110218 0.113952 0 0.982732 0 +H H26 1 0.21679019 0.90981310 0.96490289 1 0.090387 0 0.111025 0.115662 0 0.980935 0 +H H27 1 0.80431718 0.03519544 0.08345139 1 0.067415 0 0.110197 0.11387 0 0.982675 0 +H H28 1 0.69849068 0.66227973 0.60593512 1 0.113878 0 0.113456 0.11736 0 0.991777 0 +H H29 1 0.31095682 0.39273677 0.34612288 1 0.098019 0 0.113371 0.117957 0 0.987647 0 +H H30 1 0.19850799 0.83771500 0.89407388 1 0.113626 0 0.113505 0.117369 0 0.991779 0 +H H31 1 0.81097742 0.10726856 0.15387215 1 0.097878 0 0.113395 0.117862 0 0.987645 0 +H H32 1 0.26420233 0.53206908 0.59508663 1 0.06658 0 0.113711 0.122552 0 0.980048 0 +H H33 1 0.74123731 0.40349638 0.46432414 1 0.081713 0 0.112825 0.122038 0 0.98178 0 +H H34 1 0.76414993 0.96793782 0.90490533 1 0.067002 0 0.113728 0.12261 0 0.980101 0 +H H35 1 0.24123946 0.09650267 0.03567124 1 0.08126 0 0.112806 0.122051 0 0.981718 0 +H H36 1 0.29153398 0.60005167 0.74765732 1 0.614001 0 0.349778 0.391683 0 0.838993 0 +H H37 1 0.66483836 0.24523487 0.40300462 1 0.623594 0 0.331065 0.369335 0 0.888506 0 +H H38 1 0.79130542 0.89996259 0.75232428 1 0.612277 0 0.349664 0.391543 0 0.839879 0 +H H39 1 0.16486715 0.25477592 0.09699784 1 0.623726 0 0.331094 0.36932 0 0.888449 0 +H H40 1 0.48238496 0.68528683 0.72064885 1 0.6246 0 0.331937 0.409417 0 0.910313 0 +H H41 1 0.53373441 0.31610477 0.27484756 1 0.617868 0 0.352515 0.431288 0 0.851609 0 +H H42 1 0.98236168 0.81473096 0.77932869 1 0.625086 0 0.332059 0.409648 0 0.909988 0 +H H43 1 0.03375071 0.18389025 0.22516783 1 0.617781 0 0.352537 0.431304 0 0.851677 0 +C C44 1 0.46862148 0.81679598 0.82038102 1 1.598738 0 0.270001 0.643107 0 4.107537 0 +C C45 1 0.53307933 0.18277882 0.17904528 1 1.566964 0 0.270677 0.64673 0 4.092006 0 +C C46 1 0.96862102 0.68321265 0.67961432 1 1.598071 0 0.270119 0.643274 0 4.106869 0 +C C47 1 0.03307083 0.31722531 0.32095008 1 1.566812 0 0.270564 0.6466 0 4.092214 0 +C C48 1 0.47720725 0.81259679 0.68677402 1 1.593963 0 0.260522 0.644166 0 4.105748 0 +C C49 1 0.52726198 0.18994373 0.31502601 1 1.592853 0 0.258217 0.63631 0 4.122114 0 +C C50 1 0.97721209 0.68741512 0.81321168 1 1.592197 0 0.260631 0.644263 0 4.105765 0 +C C51 1 0.02723338 0.31005939 0.18497047 1 1.592531 0 0.258234 0.636406 0 4.122381 0 +C C52 1 0.86381051 0.34581935 0.10841677 1 -0.12246 0 -0.012919 0.089539 0 3.969649 0 +C C53 1 0.13982709 0.65194856 0.88984059 1 -0.073671 0 -0.008715 0.100468 0 3.950823 0 +C C54 1 0.36378001 0.15418724 0.39157011 1 -0.122997 0 -0.013052 0.089384 0 3.97004 0 +C C55 1 0.63980374 0.84806519 0.61015175 1 -0.073453 0 -0.00871 0.100575 0 3.950534 0 +C C56 1 0.86473897 0.38277727 0.07307900 1 -0.006474 0 -0.101508 -0.195964 0 3.980095 0 +C C57 1 0.13862087 0.61568368 0.92571722 1 0.025519 0 -0.101374 -0.199386 0 3.985458 0 +C C58 1 0.36470466 0.11723339 0.42690863 1 -0.00587 0 -0.101419 -0.195938 0 3.980051 0 +C C59 1 0.63858642 0.88433820 0.57427997 1 0.025574 0 -0.101562 -0.199892 0 3.985278 0 +C C60 1 0.02026311 0.42010264 0.07080205 1 -0.001366 0 -0.001566 0.095053 0 3.999198 0 +C C61 1 0.98346260 0.57820645 0.92806129 1 -0.059608 0 -0.002847 0.092332 0 4.003495 0 +C C62 1 0.52023603 0.07990398 0.42919258 1 -0.002781 0 -0.001309 0.095455 0 3.998704 0 +C C63 1 0.48339699 0.92180824 0.57193631 1 -0.058855 0 -0.002838 0.092571 0 4.003243 0 +C C64 1 0.18189521 0.41750004 0.10371385 1 -0.031366 0 -0.094599 -0.143998 0 3.986948 0 +C C65 1 0.82367020 0.57987728 0.89451478 1 -0.019358 0 -0.0949 -0.143852 0 3.990674 0 +C C66 1 0.68189221 0.08250005 0.39628412 1 -0.030407 0 -0.094676 -0.144176 0 3.986711 0 +C C67 1 0.32360287 0.92013294 0.60547794 1 -0.020042 0 -0.094699 -0.143881 0 3.990331 0 +C C68 1 0.18256451 0.38011051 0.13833828 1 -0.050652 0 -0.080715 -0.072568 0 3.990456 0 +C C69 1 0.82365793 0.61682201 0.85945032 1 -0.011188 0 -0.079581 -0.071654 0 3.993727 0 +C C70 1 0.68256533 0.11988905 0.36165858 1 -0.050658 0 -0.08074 -0.07247 0 3.990338 0 +C C71 1 0.32361813 0.88318918 0.64054018 1 -0.011745 0 -0.079774 -0.071469 0 3.993286 0 +C C72 1 0.02194979 0.34449386 0.14268220 1 -0.018328 0 -0.027413 -0.114304 0 3.96643 0 +C C73 1 0.98291677 0.65276025 0.85525524 1 -0.026038 0 -0.019548 -0.091287 0 3.939506 0 +C C74 1 0.52194648 0.15550749 0.35731204 1 -0.018465 0 -0.027406 -0.11431 0 3.966324 0 +C C75 1 0.48288560 0.84725135 0.64473195 1 -0.026099 0 -0.019502 -0.091501 0 3.939425 0 +C C76 1 0.18590077 0.48095217 0.01454824 1 0.009333 0 -0.08973 -0.123897 0 3.993403 0 +C C77 1 0.81744116 0.51793959 0.98484767 1 -0.059822 0 -0.089495 -0.123657 0 3.991149 0 +C C78 1 0.68585761 0.01906618 0.48546391 1 0.009189 0 -0.089957 -0.1243 0 3.993164 0 +C C79 1 0.31738419 0.98207932 0.51514694 1 -0.059861 0 -0.08957 -0.123779 0 3.991393 0 +C C80 1 0.17619676 0.51889559 0.98041844 1 -0.088482 0 -0.089917 -0.12121 0 3.986911 0 +C C81 1 0.82713471 0.48001494 0.01900724 1 -0.024137 0 -0.089565 -0.120578 0 3.98577 0 +C C82 1 0.67613735 0.98112118 0.51959174 1 -0.087439 0 -0.090127 -0.121589 0 3.986873 0 +C C83 1 0.32709102 0.01999328 0.48098298 1 -0.024516 0 -0.089638 -0.120525 0 3.985801 0 +C C84 1 0.99192538 0.53829099 0.96469251 1 0.009632 0 -0.006302 0.068166 0 3.994956 0 +C C85 1 0.01142402 0.46050059 0.03461135 1 0.022545 0 -0.006785 0.067163 0 3.995545 0 +C C86 1 0.49185869 0.96172535 0.53530658 1 0.0089 0 -0.00595 0.068905 0 3.994676 0 +C C87 1 0.51138759 0.03951507 0.46538813 1 0.022798 0 -0.006769 0.067177 0 3.995507 0 +C C88 1 0.83211008 0.59351551 0.56362721 1 -0.038301 0 -0.074573 -0.119513 0 3.925844 0 +C C89 1 0.18242715 0.43591395 0.41131209 1 0.013906 0 -0.07647 -0.123649 0 3.927397 0 +C C90 1 0.33213376 0.90647626 0.93638143 1 -0.038171 0 -0.074603 -0.119869 0 3.92585 0 +C C91 1 0.68244288 0.06408652 0.08868960 1 0.001607 0 -0.07641 -0.123621 0 3.927376 0 +C C92 1 0.82172092 0.63367726 0.60298413 1 -0.031788 0 -0.069843 -0.065131 0 3.977686 0 +C C93 1 0.18612955 0.39570975 0.37196208 1 -0.025977 0 -0.069067 -0.052417 0 3.968544 0 +C C94 1 0.32172944 0.86631735 0.89701969 1 -0.031646 0 -0.069767 -0.064929 0 3.977508 0 +C C95 1 0.68614550 0.10429614 0.12803442 1 -0.013672 0 -0.069048 -0.052092 0 3.968128 0 +C C96 1 0.97056013 0.63802114 0.63938015 1 0.035181 0 -0.002769 -0.054109 0 3.925451 0 +C C97 1 0.03183544 0.35784903 0.36521646 1 0.030838 0 -0.005596 -0.065025 0 3.928819 0 +C C98 1 0.47054093 0.86197937 0.86061814 1 0.034749 0 -0.002862 -0.054238 0 3.925703 0 +C C99 1 0.53183742 0.14215792 0.13477891 1 0.03172 0 -0.005645 -0.065159 0 3.928489 0 +C C100 1 0.12860286 0.60061672 0.63674578 1 -0.04019 0 -0.00078 -0.027936 0 3.95885 0 +C C101 1 0.87251008 0.36051770 0.39940000 1 0.004373 0 -0.000737 -0.026123 0 3.95653 0 +C C102 1 0.62855608 0.89938888 0.86324765 1 -0.03991 0 -0.000839 -0.02781 0 3.958622 0 +C C103 1 0.37251560 0.13948944 0.10059319 1 0.003567 0 -0.000602 -0.025857 0 3.956273 0 +C C104 1 0.14153200 0.56087658 0.59700988 1 0.006038 0 -0.072556 -0.145038 0 3.899526 0 +C C105 1 0.86562999 0.40152570 0.43823632 1 0.002147 0 -0.074227 -0.149209 0 3.901507 0 +C C106 1 0.64150642 0.93912404 0.90298725 1 0.005687 0 -0.072447 -0.145057 0 3.899512 0 +C C107 1 0.36564288 0.09847676 0.06176094 1 0.002764 0 -0.074177 -0.149317 0 3.901384 0 +C C108 1 0.99314380 0.55694276 0.55979557 1 0.178331 0 0.006337 0.147737 0 4.118354 0 +C C109 1 0.02055860 0.43978819 0.44477517 1 0.104906 0 0.006185 0.149476 0 4.119031 0 +C C110 1 0.49315042 0.94305352 0.94021088 1 0.178325 0 0.006327 0.147746 0 4.118393 0 +C C111 1 0.52057218 0.06021252 0.05522798 1 0.104672 0 0.006132 0.149435 0 4.118961 0 +C C112 1 0.00467520 0.51616314 0.51948510 1 0.128566 0 -0.041296 -0.106319 0 4.111118 0 +C C113 1 0.01292445 0.48097263 0.48481686 1 -0.514516 0 -0.03972 -0.100978 0 4.107238 0 +C C114 1 0.50468663 0.98383047 0.98052387 1 0.12779 0 -0.041315 -0.106346 0 4.111422 0 +C C115 1 0.51293936 0.01902754 0.01518406 1 -0.514044 0 -0.039743 -0.100936 0 4.107232 0 +C C116 1 0.27898641 0.60218117 0.67774642 1 1.492345 0 0.240599 0.589223 0 4.125986 0 +C C117 1 0.70877002 0.31950252 0.39695959 1 1.521827 0 0.237073 0.588783 0 4.123835 0 +C C118 1 0.77887394 0.89783062 0.82223293 1 1.479722 0 0.240597 0.589153 0 4.125922 0 +C C119 1 0.20876688 0.18050566 0.10302727 1 1.521469 0 0.237256 0.588745 0 4.123957 0 +Br Br120 1 0.64710681 0.29652613 0.10455249 1 -0.000679 0 0.055336 -0.020726 0 1.597806 0 +Br Br121 1 0.35906782 0.70084410 0.89298681 1 -0.039276 0 0.049904 -0.032002 0 1.472779 0 +Br Br122 1 0.14704894 0.20347380 0.39542840 1 -0.000897 0 0.055294 -0.020755 0 1.597967 0 +Br Br123 1 0.85904645 0.79916890 0.60701001 1 -0.039132 0 0.049971 -0.031886 0 1.47258 0 +O O124 1 0.64417316 0.80098694 0.70534959 1 -1.250034 0 -0.241182 -0.606252 0 2.424878 0 +O O125 1 0.36132188 0.20250856 0.29673610 1 -1.251689 0 -0.236874 -0.588935 0 2.400451 0 +O O126 1 0.14419168 0.69903128 0.79464388 1 -1.250159 0 -0.241333 -0.606555 0 2.424991 0 +O O127 1 0.86131851 0.29750081 0.20325784 1 -1.25152 0 -0.236908 -0.588853 0 2.400932 0 +O O128 1 0.30107633 0.79935404 0.80406630 1 -1.254366 0 -0.224142 -0.575477 0 2.379141 0 +O O129 1 0.70044716 0.19575690 0.19889747 1 -1.249253 0 -0.228704 -0.584958 0 2.36023 0 +O O130 1 0.80109765 0.70065916 0.69592161 1 -1.25425 0 -0.224163 -0.575467 0 2.379515 0 +O O131 1 0.20045943 0.30424876 0.30109866 1 -1.249047 0 -0.228707 -0.584952 0 2.360035 0 +O O132 1 0.30528934 0.79942842 0.70168006 1 -1.251118 0 -0.235515 -0.582552 0 2.329831 0 +O O133 1 0.70030435 0.20214108 0.29996312 1 -1.248597 0 -0.238494 -0.593868 0 2.361155 0 +O O134 1 0.80530507 0.70057914 0.79830411 1 -1.250272 0 -0.235525 -0.582411 0 2.32985 0 +O O135 1 0.20029463 0.29786541 0.20004081 1 -1.248218 0 -0.238442 -0.593943 0 2.361036 0 +O O136 1 0.13900466 0.70112080 0.69437914 1 -1.258481 0 -0.230003 -0.595765 0 2.389532 0 +O O137 1 0.86337105 0.29948717 0.30537579 1 -1.2578 0 -0.22985 -0.594322 0 2.375834 0 +O O138 1 0.63897613 0.79888398 0.80561540 1 -1.258937 0 -0.22993 -0.595626 0 2.390143 0 +O O139 1 0.36336084 0.20051909 0.19461925 1 -1.257595 0 -0.229974 -0.59447 0 2.375426 0 +O O140 1 0.47418330 0.71674746 0.74506106 1 -1.432874 0 -0.453851 -0.984773 0 2.177091 0 +O O141 1 0.53323810 0.28283029 0.25297846 1 -1.419458 0 -0.447463 -0.979748 0 2.173443 0 +O O142 1 0.97417345 0.78326064 0.75492982 1 -1.433396 0 -0.453923 -0.984988 0 2.177068 0 +O O143 1 0.03324506 0.21717402 0.24702247 1 -1.419326 0 -0.447483 -0.979818 0 2.173635 0 +O O144 1 0.45835037 0.60944676 0.67323739 1 -1.113069 0 -0.275481 -0.480197 0 2.124735 0 +O O145 1 0.19107654 0.59314847 0.72137294 1 -1.108154 0 -0.330051 -0.476308 0 2.221294 0 +O O146 1 0.53305572 0.32913999 0.39016916 1 -1.119813 0 -0.274129 -0.47774 0 2.151098 0 +O O147 1 0.77727130 0.27058801 0.40693730 1 -1.126769 0 -0.329385 -0.467352 0 2.306211 0 +O O148 1 0.95824648 0.89056532 0.82672491 1 -1.113749 0 -0.275571 -0.480155 0 2.125253 0 +O O149 1 0.69088063 0.90685799 0.77861344 1 -1.092841 0 -0.329802 -0.476148 0 2.221822 0 +O O150 1 0.03304516 0.17086987 0.10980468 1 -1.119734 0 -0.274502 -0.477945 0 2.150914 0 +O O151 1 0.27729951 0.22942202 0.09306406 1 -1.126621 0 -0.329311 -0.46724 0 2.306289 0 diff --git a/qmof_database/relaxed_structures/qmof-16e1f3f.cif b/qmof_database/relaxed_structures/qmof-16e1f3f.cif new file mode 100644 index 0000000000000000000000000000000000000000..a669f5b294cd57a2b90f292a25f9302150217465 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-16e1f3f.cif @@ -0,0 +1,265 @@ +# generated using pymatgen +data_CdH14(C4O3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.70445746 +_cell_length_b 12.94059327 +_cell_length_c 20.01619521 +_cell_angle_alpha 90.00008576 +_cell_angle_beta 90.00011575 +_cell_angle_gamma 90.00010880 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH14(C4O3)2 +_chemical_formula_sum 'Cd8 H112 C64 O48' +_cell_volume 2254.64111439 +_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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cd Cd0 1 0.99325027 0.35333510 0.50881159 1 1.344496 0 0.773047 1.064048 0 2.019163 0 +Cd Cd1 1 0.99325111 0.14666585 0.99118938 1 1.34442 0 0.773033 1.064062 0 2.019216 0 +Cd Cd2 1 0.50674705 0.64666466 0.00880940 1 1.344615 0 0.773052 1.064084 0 2.019237 0 +Cd Cd3 1 0.50675077 0.85333349 0.49118839 1 1.344456 0 0.773024 1.064021 0 2.019232 0 +Cd Cd4 1 0.00674689 0.64666645 0.49118757 1 1.344525 0 0.773059 1.064069 0 2.019191 0 +Cd Cd5 1 0.00674835 0.85333261 0.00881178 1 1.344507 0 0.773026 1.064029 0 2.019234 0 +Cd Cd6 1 0.49325240 0.35333303 0.99118976 1 1.344442 0 0.773053 1.064126 0 2.019235 0 +Cd Cd7 1 0.49325328 0.14666652 0.50881177 1 1.344506 0 0.773033 1.064026 0 2.019237 0 +H H8 1 0.24752056 0.37676848 0.36875019 1 0.031701 0 0.098216 0.086636 0 0.983313 0 +H H9 1 0.24752539 0.12323114 0.13125138 1 0.031734 0 0.098183 0.086581 0 0.983313 0 +H H10 1 0.25247701 0.62322994 0.86874993 1 0.031734 0 0.098177 0.086582 0 0.98329 0 +H H11 1 0.25247451 0.87676673 0.63125237 1 0.031684 0 0.098203 0.086595 0 0.983369 0 +H H12 1 0.75247660 0.62323539 0.63124947 1 0.031667 0 0.098212 0.086602 0 0.983334 0 +H H13 1 0.75247522 0.87676809 0.86874927 1 0.031708 0 0.098189 0.086538 0 0.983295 0 +H H14 1 0.74752244 0.37677084 0.13125023 1 0.031744 0 0.098187 0.086588 0 0.983258 0 +H H15 1 0.74752494 0.12323328 0.36874979 1 0.031698 0 0.098213 0.086608 0 0.983354 0 +H H16 1 0.43953265 0.55567532 0.31235503 1 0.060596 0 0.090324 0.089338 0 0.992921 0 +H H17 1 0.43953061 0.94431887 0.18764470 1 0.060472 0 0.090324 0.08933 0 0.992941 0 +H H18 1 0.06046581 0.44432219 0.81235443 1 0.060547 0 0.090333 0.089336 0 0.992967 0 +H H19 1 0.06046841 0.05567912 0.68764523 1 0.060543 0 0.090309 0.089294 0 0.992941 0 +H H20 1 0.56047140 0.44432314 0.68764263 1 0.060584 0 0.090315 0.08932 0 0.992918 0 +H H21 1 0.56046655 0.05567727 0.81235496 1 0.060555 0 0.090312 0.089321 0 0.992937 0 +H H22 1 0.93953135 0.55567936 0.18764573 1 0.060522 0 0.0903 0.089315 0 0.993002 0 +H H23 1 0.93952990 0.94432165 0.31235493 1 0.060521 0 0.090289 0.089297 0 0.992932 0 +H H24 1 0.27161392 0.50504766 0.27516105 1 0.00533 0 0.087604 0.081163 0 1.009503 0 +H H25 1 0.27161450 0.99494864 0.22483853 1 0.005271 0 0.087606 0.081173 0 1.009535 0 +H H26 1 0.22838435 0.49495054 0.77516064 1 0.005322 0 0.087616 0.081178 0 1.009562 0 +H H27 1 0.22838699 0.00504945 0.72483966 1 0.005295 0 0.087602 0.081164 0 1.009533 0 +H H28 1 0.72838668 0.49495311 0.72483761 1 0.005354 0 0.087618 0.081188 0 1.009473 0 +H H29 1 0.72838381 0.00504828 0.77516063 1 0.005347 0 0.087606 0.081151 0 1.00953 0 +H H30 1 0.77161510 0.50504947 0.22483951 1 0.005318 0 0.087608 0.081165 0 1.00955 0 +H H31 1 0.77161132 0.99495210 0.27516150 1 0.005313 0 0.087597 0.081172 0 1.009468 0 +H H32 1 0.50630264 0.42707451 0.22231341 1 0.050105 0 0.089643 0.089548 0 0.981913 0 +H H33 1 0.50630801 0.07291925 0.27768640 1 0.050113 0 0.089693 0.089584 0 0.98188 0 +H H34 1 0.99369338 0.57292343 0.72231431 1 0.050097 0 0.089635 0.089526 0 0.981939 0 +H H35 1 0.99369287 0.92708114 0.77768764 1 0.050049 0 0.089656 0.089563 0 0.981842 0 +H H36 1 0.49369222 0.57292240 0.77768525 1 0.05012 0 0.089644 0.089558 0 0.981905 0 +H H37 1 0.49369029 0.92707534 0.72231476 1 0.050085 0 0.08965 0.089562 0 0.981912 0 +H H38 1 0.00630837 0.42707967 0.27768635 1 0.050047 0 0.089671 0.089563 0 0.981853 0 +H H39 1 0.00630544 0.07292196 0.22231402 1 0.050093 0 0.089667 0.089566 0 0.981913 0 +H H40 1 0.39709074 0.33211671 0.26363385 1 -0.001126 0 0.083153 0.067958 0 1.028137 0 +H H41 1 0.39709274 0.16787691 0.23636735 1 -0.00085 0 0.083128 0.067915 0 1.028188 0 +H H42 1 0.10290748 0.66788069 0.76363401 1 -0.001088 0 0.083175 0.067976 0 1.028171 0 +H H43 1 0.10290420 0.83212120 0.73636916 1 -0.000872 0 0.083144 0.067978 0 1.028175 0 +H H44 1 0.60290527 0.66788098 0.73636580 1 -0.00107 0 0.083173 0.067964 0 1.028201 0 +H H45 1 0.60290441 0.83211923 0.76363480 1 -0.000713 0 0.083176 0.067993 0 1.028157 0 +H H46 1 0.89709542 0.33212163 0.23636665 1 -0.000679 0 0.083147 0.067968 0 1.028163 0 +H H47 1 0.89709410 0.16788035 0.26363399 1 -0.001064 0 0.083177 0.068006 0 1.028188 0 +H H48 1 0.67330328 0.30975859 0.29126259 1 -0.015255 0 0.085452 0.075741 0 1.015624 0 +H H49 1 0.67330292 0.19023847 0.20873686 1 -0.012814 0 0.085445 0.075728 0 1.015576 0 +H H50 1 0.82669766 0.69024028 0.79126396 1 -0.012863 0 0.085456 0.075733 0 1.015621 0 +H H51 1 0.82669304 0.80976253 0.70873884 1 -0.015215 0 0.085462 0.075768 0 1.015639 0 +H H52 1 0.32669388 0.69023987 0.70873607 1 -0.015223 0 0.085441 0.07572 0 1.015618 0 +H H53 1 0.32669424 0.80975921 0.79126530 1 -0.012862 0 0.085443 0.075712 0 1.015636 0 +H H54 1 0.17330524 0.30976204 0.20873770 1 -0.015232 0 0.085481 0.075794 0 1.015607 0 +H H55 1 0.17330641 0.19023748 0.29126381 1 -0.012833 0 0.085474 0.075753 0 1.015594 0 +H H56 1 0.68478960 0.43869090 0.31918704 1 0.025753 0 0.088237 0.07778 0 1.02617 0 +H H57 1 0.68478989 0.06130695 0.18081091 1 0.02583 0 0.088204 0.077727 0 1.026221 0 +H H58 1 0.81521033 0.56130882 0.81918828 1 0.025865 0 0.088218 0.077766 0 1.026175 0 +H H59 1 0.81520939 0.93869243 0.68081151 1 0.025851 0 0.088218 0.07777 0 1.02617 0 +H H60 1 0.31520871 0.56130911 0.68080961 1 0.025923 0 0.088212 0.077747 0 1.026195 0 +H H61 1 0.31520842 0.93868996 0.81918974 1 0.025928 0 0.088213 0.077761 0 1.026187 0 +H H62 1 0.18479257 0.43869273 0.18081138 1 0.025828 0 0.088201 0.077747 0 1.026209 0 +H H63 1 0.18478777 0.06130680 0.31918964 1 0.025857 0 0.088219 0.077745 0 1.026186 0 +H H64 1 0.41627573 0.39080283 0.46755826 1 0.034335 0 0.092308 0.094583 0 1.017083 0 +H H65 1 0.41627316 0.10919159 0.03244096 1 0.034558 0 0.092298 0.094648 0 1.017105 0 +H H66 1 0.08372575 0.60919195 0.96755984 1 0.034555 0 0.09227 0.094612 0 1.017012 0 +H H67 1 0.08372283 0.89080295 0.53244281 1 0.034306 0 0.092294 0.094593 0 1.017043 0 +H H68 1 0.58372373 0.60919717 0.53243990 1 0.034503 0 0.092309 0.094583 0 1.017199 0 +H H69 1 0.58372744 0.89080764 0.96755969 1 0.034307 0 0.092294 0.094631 0 1.017098 0 +H H70 1 0.91627600 0.39080573 0.03244182 1 0.034583 0 0.09227 0.094589 0 1.016995 0 +H H71 1 0.91627547 0.10919550 0.46755934 1 0.034539 0 0.092319 0.094619 0 1.01711 0 +H H72 1 0.52378276 0.49050076 0.42816176 1 0.041188 0 0.092748 0.09123 0 1.006399 0 +H H73 1 0.52378240 0.00949612 0.07183906 1 0.041207 0 0.092766 0.091237 0 1.006392 0 +H H74 1 0.97621652 0.50949689 0.92816008 1 0.0412 0 0.092762 0.091214 0 1.006437 0 +H H75 1 0.97621637 0.99049915 0.57184085 1 0.040936 0 0.092783 0.091245 0 1.006454 0 +H H76 1 0.47621669 0.50950002 0.57183790 1 0.041179 0 0.092756 0.091229 0 1.006384 0 +H H77 1 0.47621706 0.99050311 0.92816110 1 0.041221 0 0.092768 0.091229 0 1.006392 0 +H H78 1 0.02378523 0.49050157 0.07184007 1 0.040883 0 0.092777 0.091226 0 1.006404 0 +H H79 1 0.02378423 0.00950008 0.42816081 1 0.040832 0 0.092773 0.091228 0 1.006424 0 +H H80 1 0.49277294 0.26595533 0.38166978 1 0.032448 0 0.097873 0.081642 0 0.994314 0 +H H81 1 0.49276768 0.23404150 0.11833051 1 0.032464 0 0.097796 0.081486 0 0.994375 0 +H H82 1 0.00723273 0.73404234 0.88167091 1 0.032439 0 0.097826 0.081565 0 0.99439 0 +H H83 1 0.00722757 0.76595479 0.61833267 1 0.032355 0 0.097853 0.081581 0 0.994358 0 +H H84 1 0.50722767 0.73404544 0.61833037 1 0.032426 0 0.097867 0.081637 0 0.994294 0 +H H85 1 0.50723063 0.76595696 0.88167115 1 0.032443 0 0.097851 0.081603 0 0.99434 0 +H H86 1 0.99277017 0.26595689 0.11833124 1 0.032445 0 0.097844 0.081582 0 0.994344 0 +H H87 1 0.99276959 0.23404522 0.38166898 1 0.032405 0 0.097844 0.081594 0 0.994347 0 +H H88 1 0.07283213 0.17621213 0.58919501 1 0.657836 0 0.283316 0.387092 0 0.958151 0 +H H89 1 0.07282965 0.32378765 0.91080515 1 0.65792 0 0.283342 0.387126 0 0.958104 0 +H H90 1 0.42716872 0.82378564 0.08919286 1 0.657838 0 0.283344 0.387109 0 0.958128 0 +H H91 1 0.42717156 0.67621241 0.41080486 1 0.657922 0 0.283353 0.387136 0 0.958086 0 +H H92 1 0.92716962 0.82378788 0.41080415 1 0.65784 0 0.283359 0.387144 0 0.958107 0 +H H93 1 0.92716981 0.67621158 0.08919400 1 0.65784 0 0.28336 0.387159 0 0.958043 0 +H H94 1 0.57283073 0.17621205 0.91080530 1 0.657844 0 0.283369 0.387149 0 0.958067 0 +H H95 1 0.57283134 0.32378837 0.58919430 1 0.657837 0 0.28335 0.387115 0 0.95815 0 +H H96 1 0.88723671 0.18202845 0.58708707 1 0.635252 0 0.291508 0.394197 0 0.929791 0 +H H97 1 0.88723307 0.31797160 0.91291430 1 0.635721 0 0.291492 0.394183 0 0.929815 0 +H H98 1 0.61276442 0.81797149 0.08708464 1 0.635242 0 0.291508 0.394159 0 0.929841 0 +H H99 1 0.61276844 0.68202679 0.41291423 1 0.635704 0 0.291487 0.394166 0 0.929834 0 +H H100 1 0.11276389 0.81797001 0.41291358 1 0.635259 0 0.291513 0.394215 0 0.929763 0 +H H101 1 0.11276638 0.68202841 0.08708586 1 0.635724 0 0.291512 0.394201 0 0.929784 0 +H H102 1 0.38723273 0.18202851 0.91291451 1 0.635715 0 0.291508 0.394184 0 0.929816 0 +H H103 1 0.38723561 0.31797244 0.58708592 1 0.635243 0 0.291511 0.394198 0 0.929783 0 +H H104 1 0.15132220 0.38769403 0.63089338 1 0.604919 0 0.326365 0.405996 0 0.861858 0 +H H105 1 0.15132122 0.11230663 0.86910735 1 0.604919 0 0.326354 0.406001 0 0.861833 0 +H H106 1 0.34868000 0.61230692 0.13089245 1 0.604925 0 0.326331 0.40594 0 0.861951 0 +H H107 1 0.34867865 0.88769334 0.36910719 1 0.604919 0 0.326335 0.405969 0 0.86183 0 +H H108 1 0.84867841 0.61230675 0.36910678 1 0.604917 0 0.32634 0.405968 0 0.861864 0 +H H109 1 0.84867939 0.88769261 0.13089330 1 0.604908 0 0.326369 0.406012 0 0.861802 0 +H H110 1 0.65132175 0.38769385 0.86910720 1 0.604916 0 0.326338 0.405941 0 0.86194 0 +H H111 1 0.65132310 0.11230667 0.63089347 1 0.604911 0 0.326353 0.406008 0 0.861852 0 +H H112 1 0.20092096 0.48501954 0.58850377 1 0.654707 0 0.291491 0.386021 0 0.953537 0 +H H113 1 0.20091990 0.01498118 0.91149700 1 0.6547 0 0.291504 0.386022 0 0.953538 0 +H H114 1 0.29907989 0.51498055 0.08850371 1 0.654695 0 0.291506 0.386037 0 0.95351 0 +H H115 1 0.29908016 0.98501965 0.41149639 1 0.654696 0 0.291474 0.385985 0 0.953569 0 +H H116 1 0.79907849 0.51498124 0.41149688 1 0.654734 0 0.291462 0.385966 0 0.953585 0 +H H117 1 0.79907955 0.98501882 0.08850465 1 0.654712 0 0.291476 0.385996 0 0.953557 0 +H H118 1 0.70092072 0.48501946 0.91149644 1 0.654705 0 0.291502 0.38602 0 0.953536 0 +H H119 1 0.70092159 0.01498113 0.58850427 1 0.654709 0 0.291486 0.386016 0 0.953548 0 +C C120 1 0.22063349 0.52601746 0.41124684 1 1.525647 0 0.208171 0.604398 0 4.131883 0 +C C121 1 0.22062993 0.97398264 0.08875419 1 1.526002 0 0.208258 0.604483 0 4.131892 0 +C C122 1 0.27936657 0.47397874 0.91124596 1 1.525698 0 0.208284 0.604601 0 4.131836 0 +C C123 1 0.27936518 0.02601745 0.58875289 1 1.526029 0 0.20814 0.604216 0 4.131984 0 +C C124 1 0.77936826 0.47398718 0.58875182 1 1.526032 0 0.208156 0.604293 0 4.13198 0 +C C125 1 0.77936608 0.02601891 0.91124646 1 1.526019 0 0.208174 0.604252 0 4.131976 0 +C C126 1 0.72063748 0.52602204 0.08875270 1 1.526065 0 0.208214 0.604341 0 4.132053 0 +C C127 1 0.72063313 0.97398256 0.41124727 1 1.526078 0 0.208138 0.604289 0 4.132192 0 +C C128 1 0.31774791 0.44679546 0.37481684 1 0.011962 0 -0.093029 -0.1079 0 3.879754 0 +C C129 1 0.31774677 0.05320347 0.12518429 1 0.011994 0 -0.093043 -0.107886 0 3.879646 0 +C C130 1 0.18225313 0.55320220 0.87481695 1 0.011993 0 -0.093039 -0.107931 0 3.879623 0 +C C131 1 0.18225311 0.94679360 0.62518428 1 0.011741 0 -0.093085 -0.107825 0 3.879654 0 +C C132 1 0.68225155 0.55320687 0.62518281 1 0.011987 0 -0.093096 -0.107948 0 3.879747 0 +C C133 1 0.68225039 0.94679499 0.87481586 1 0.011993 0 -0.093039 -0.107665 0 3.879349 0 +C C134 1 0.81774977 0.44679626 0.12518370 1 0.01203 0 -0.09306 -0.107803 0 3.879508 0 +C C135 1 0.81774750 0.05320563 0.37481737 1 0.012024 0 -0.093022 -0.107819 0 3.87968 0 +C C136 1 0.37154897 0.48455411 0.30607255 1 -0.016752 0 -0.166428 -0.166485 0 3.934061 0 +C C137 1 0.37154804 0.01544179 0.19392763 1 -0.016669 0 -0.166434 -0.166508 0 3.93409 0 +C C138 1 0.12845060 0.51544339 0.80607208 1 -0.016736 0 -0.166441 -0.166481 0 3.934097 0 +C C139 1 0.12845100 0.98455621 0.69392861 1 -0.01674 0 -0.166407 -0.166449 0 3.934022 0 +C C140 1 0.62845163 0.51544589 0.69392561 1 -0.016754 0 -0.166389 -0.166427 0 3.933957 0 +C C141 1 0.62844796 0.98455435 0.80607152 1 -0.016737 0 -0.166404 -0.166495 0 3.934007 0 +C C142 1 0.87155115 0.48455739 0.19392858 1 -0.016765 0 -0.166394 -0.166466 0 3.934117 0 +C C143 1 0.87154845 0.01544456 0.30607254 1 -0.016693 0 -0.166367 -0.166391 0 3.933914 0 +C C144 1 0.46845889 0.40127124 0.27204461 1 -0.032823 0 -0.167657 -0.139 0 3.944511 0 +C C145 1 0.46846181 0.09872324 0.22795616 1 -0.032682 0 -0.16766 -0.138952 0 3.944442 0 +C C146 1 0.03153937 0.59872695 0.77204463 1 -0.032832 0 -0.167657 -0.139003 0 3.944535 0 +C C147 1 0.03153740 0.90127485 0.72795648 1 -0.032646 0 -0.16763 -0.13903 0 3.9445 0 +C C148 1 0.53153827 0.59872721 0.72795355 1 -0.03279 0 -0.167637 -0.138987 0 3.944445 0 +C C149 1 0.53153535 0.90127290 0.77204549 1 -0.032822 0 -0.16764 -0.139014 0 3.944484 0 +C C150 1 0.96846353 0.40127537 0.22795553 1 -0.032786 0 -0.167617 -0.138957 0 3.944422 0 +C C151 1 0.96846091 0.09872593 0.27204468 1 -0.032828 0 -0.167678 -0.139116 0 3.944575 0 +C C152 1 0.60689492 0.37216684 0.31494441 1 0.002252 0 -0.166185 -0.157156 0 3.926981 0 +C C153 1 0.60689427 0.12783091 0.18505398 1 0.002066 0 -0.166146 -0.15713 0 3.926884 0 +C C154 1 0.89310613 0.62783286 0.81494578 1 0.002124 0 -0.166173 -0.157112 0 3.926965 0 +C C155 1 0.89310388 0.87216617 0.68505608 1 0.002345 0 -0.16619 -0.157208 0 3.927091 0 +C C156 1 0.39310339 0.62783393 0.68505324 1 0.002034 0 -0.166159 -0.157091 0 3.926973 0 +C C157 1 0.39310289 0.87216600 0.81494668 1 0.00202 0 -0.166166 -0.157104 0 3.926953 0 +C C158 1 0.10689677 0.37216715 0.18505488 1 0.002072 0 -0.166216 -0.157271 0 3.927069 0 +C C159 1 0.10689443 0.12783306 0.31494608 1 0.002102 0 -0.166215 -0.15712 0 3.927013 0 +C C160 1 0.45632525 0.41996993 0.41906406 1 -0.017073 0 -0.161021 -0.172374 0 3.862534 0 +C C161 1 0.45632627 0.08002685 0.08093520 1 -0.017363 0 -0.161053 -0.172537 0 3.862531 0 +C C162 1 0.04367485 0.58002706 0.91906408 1 -0.017359 0 -0.161045 -0.17247 0 3.862504 0 +C C163 1 0.04367224 0.91996780 0.58093704 1 -0.016436 0 -0.161017 -0.172437 0 3.862625 0 +C C164 1 0.54367306 0.58003239 0.58093410 1 -0.017267 0 -0.161013 -0.172349 0 3.862578 0 +C C165 1 0.54367433 0.91997083 0.91906496 1 -0.017127 0 -0.161037 -0.172472 0 3.862543 0 +C C166 1 0.95632690 0.41997063 0.08093658 1 -0.017048 0 -0.16102 -0.172436 0 3.862472 0 +C C167 1 0.95632721 0.08003143 0.41906461 1 -0.016939 0 -0.16106 -0.172421 0 3.862593 0 +C C168 1 0.55875304 0.33847447 0.38524695 1 0.003622 0 -0.095691 -0.123035 0 3.889571 0 +C C169 1 0.55875215 0.16152245 0.11475290 1 0.003605 0 -0.095626 -0.122712 0 3.889488 0 +C C170 1 0.94124835 0.66152462 0.88524789 1 0.003599 0 -0.095638 -0.122887 0 3.889591 0 +C C171 1 0.94124567 0.83847369 0.61475501 1 0.003346 0 -0.095621 -0.122791 0 3.889666 0 +C C172 1 0.44124527 0.66152631 0.61475171 1 0.003536 0 -0.095687 -0.123068 0 3.889752 0 +C C173 1 0.44124845 0.83847601 0.88524826 1 0.003545 0 -0.095706 -0.123001 0 3.889645 0 +C C174 1 0.05875226 0.33847615 0.11475377 1 0.003565 0 -0.095663 -0.122852 0 3.889478 0 +C C175 1 0.05875379 0.16152631 0.38524715 1 0.003595 0 -0.095698 -0.123072 0 3.889596 0 +C C176 1 0.69651701 0.31771822 0.42988335 1 1.552394 0 0.215627 0.603502 0 4.128487 0 +C C177 1 0.69651483 0.18228429 0.07011711 1 1.552876 0 0.215581 0.603344 0 4.12878 0 +C C178 1 0.80348573 0.68228407 0.92988320 1 1.552887 0 0.215624 0.603491 0 4.128664 0 +C C179 1 0.80348393 0.81771330 0.57011758 1 1.552945 0 0.215492 0.603209 0 4.128888 0 +C C180 1 0.30348359 0.68228411 0.57011580 1 1.552437 0 0.21568 0.603549 0 4.128587 0 +C C181 1 0.30348463 0.81771572 0.92988454 1 1.552849 0 0.215636 0.603465 0 4.128737 0 +C C182 1 0.19651602 0.31771593 0.07011746 1 1.552858 0 0.215589 0.603426 0 4.128681 0 +C C183 1 0.19651552 0.18228902 0.42988357 1 1.552463 0 0.215602 0.603525 0 4.128592 0 +O O184 1 0.09794351 0.49545700 0.44143982 1 -1.173788 0 -0.340163 -0.60847 0 2.358015 0 +O O185 1 0.09793962 0.00454474 0.05856013 1 -1.173837 0 -0.340154 -0.608437 0 2.358018 0 +O O186 1 0.40205899 0.50454159 0.94144008 1 -1.173807 0 -0.340257 -0.608607 0 2.35785 0 +O O187 1 0.40205994 0.99545372 0.55856035 1 -1.173867 0 -0.340191 -0.608423 0 2.357938 0 +O O188 1 0.90205824 0.50454610 0.55855834 1 -1.173968 0 -0.340189 -0.608427 0 2.358133 0 +O O189 1 0.90205984 0.99545681 0.94144053 1 -1.173831 0 -0.340208 -0.60848 0 2.357955 0 +O O190 1 0.59794391 0.49545609 0.05855808 1 -1.173813 0 -0.340281 -0.60861 0 2.357866 0 +O O191 1 0.59794066 0.00454628 0.44144080 1 -1.173924 0 -0.34018 -0.608457 0 2.358108 0 +O O192 1 0.26099226 0.61957657 0.41243694 1 -1.174861 0 -0.312816 -0.540241 0 2.22538 0 +O O193 1 0.26098842 0.88042358 0.08756313 1 -1.175135 0 -0.31285 -0.540259 0 2.225417 0 +O O194 1 0.23900781 0.38042272 0.91243693 1 -1.174947 0 -0.312749 -0.540196 0 2.225696 0 +O O195 1 0.23900668 0.11957263 0.58756088 1 -1.175148 0 -0.312745 -0.5401 0 2.225587 0 +O O196 1 0.73900834 0.38042575 0.58756122 1 -1.175059 0 -0.312762 -0.540157 0 2.22539 0 +O O197 1 0.73900758 0.11957488 0.91243852 1 -1.175138 0 -0.312745 -0.540123 0 2.225683 0 +O O198 1 0.76099280 0.61957496 0.08756073 1 -1.175205 0 -0.312714 -0.540095 0 2.225938 0 +O O199 1 0.76099048 0.88042737 0.41243928 1 -1.17519 0 -0.312766 -0.540152 0 2.225587 0 +O O200 1 0.80996931 0.38119915 0.42703674 1 -1.168246 0 -0.319038 -0.571317 0 2.29865 0 +O O201 1 0.80997156 0.11880659 0.07296483 1 -1.16859 0 -0.31901 -0.571246 0 2.298796 0 +O O202 1 0.69002997 0.61880700 0.92703492 1 -1.168619 0 -0.319056 -0.571318 0 2.298745 0 +O O203 1 0.69002836 0.88119332 0.57296476 1 -1.16857 0 -0.319 -0.571219 0 2.298723 0 +O O204 1 0.19002900 0.61880781 0.57296242 1 -1.168548 0 -0.319053 -0.571296 0 2.298734 0 +O O205 1 0.19002905 0.88119341 0.92703733 1 -1.168543 0 -0.319041 -0.571289 0 2.298717 0 +O O206 1 0.30996948 0.38119455 0.07296324 1 -1.168591 0 -0.319022 -0.571281 0 2.298759 0 +O O207 1 0.30997339 0.11880978 0.42703590 1 -1.16829 0 -0.31907 -0.571332 0 2.298606 0 +O O208 1 0.69770259 0.24034469 0.46857199 1 -1.181901 0 -0.317592 -0.566914 0 2.334824 0 +O O209 1 0.69769815 0.25965705 0.03142898 1 -1.181925 0 -0.317553 -0.566896 0 2.335016 0 +O O210 1 0.80230263 0.75965692 0.96857240 1 -1.181952 0 -0.317581 -0.566944 0 2.334927 0 +O O211 1 0.80230043 0.74034431 0.53142838 1 -1.182059 0 -0.317526 -0.566778 0 2.335006 0 +O O212 1 0.30230146 0.75965841 0.53142567 1 -1.181587 0 -0.317659 -0.566995 0 2.334859 0 +O O213 1 0.30230016 0.74034296 0.96857268 1 -1.181972 0 -0.317568 -0.566894 0 2.335051 0 +O O214 1 0.19769912 0.24034154 0.03142875 1 -1.181938 0 -0.317573 -0.566931 0 2.334937 0 +O O215 1 0.19769788 0.25965956 0.46857178 1 -1.181918 0 -0.317523 -0.566874 0 2.334998 0 +O O216 1 0.98157350 0.22388285 0.58835061 1 -1.260422 0 -0.59583 -0.79177 0 2.083601 0 +O O217 1 0.98157088 0.27611731 0.91165034 1 -1.260891 0 -0.595851 -0.791798 0 2.083618 0 +O O218 1 0.51842649 0.77611709 0.08834756 1 -1.260585 0 -0.595883 -0.791775 0 2.083706 0 +O O219 1 0.51842948 0.72388184 0.41164974 1 -1.26087 0 -0.595859 -0.791782 0 2.08361 0 +O O220 1 0.01842596 0.77611792 0.41164854 1 -1.26043 0 -0.595882 -0.791842 0 2.083601 0 +O O221 1 0.01842857 0.72388192 0.08834981 1 -1.260893 0 -0.595865 -0.79181 0 2.083573 0 +O O222 1 0.48157181 0.22388291 0.91165110 1 -1.260885 0 -0.595894 -0.79183 0 2.083648 0 +O O223 1 0.48157457 0.27611894 0.58834992 1 -1.260413 0 -0.595871 -0.791781 0 2.08362 0 +O O224 1 0.20667653 0.40779279 0.59065000 1 -1.233679 0 -0.55962 -0.736243 0 2.026355 0 +O O225 1 0.20667568 0.09220717 0.90935128 1 -1.233677 0 -0.559631 -0.736262 0 2.026352 0 +O O226 1 0.29332548 0.59220730 0.09064901 1 -1.233685 0 -0.559605 -0.736194 0 2.026449 0 +O O227 1 0.29332437 0.90779289 0.40935159 1 -1.233664 0 -0.559579 -0.73618 0 2.026343 0 +O O228 1 0.79332407 0.59220876 0.40935065 1 -1.233658 0 -0.559564 -0.736148 0 2.0265 0 +O O229 1 0.79332262 0.90779207 0.09064988 1 -1.233679 0 -0.559615 -0.736246 0 2.026313 0 +O O230 1 0.70667627 0.40779271 0.90935065 1 -1.233677 0 -0.559613 -0.736197 0 2.02647 0 +O O231 1 0.70667623 0.09220711 0.59064957 1 -1.233678 0 -0.559607 -0.736256 0 2.026352 0 diff --git a/qmof_database/relaxed_structures/qmof-16f859b.cif b/qmof_database/relaxed_structures/qmof-16f859b.cif new file mode 100644 index 0000000000000000000000000000000000000000..c2d26b1a05b5080f605528b8afa8b8d5e11a5a09 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-16f859b.cif @@ -0,0 +1,93 @@ +# generated using pymatgen +data_ZnH9C14NO5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.71025711 +_cell_length_b 11.05509661 +_cell_length_c 11.06388228 +_cell_angle_alpha 94.24190090 +_cell_angle_beta 87.28816640 +_cell_angle_gamma 88.99322788 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH9C14NO5 +_chemical_formula_sum 'Zn2 H18 C28 N2 O10' +_cell_volume 1182.83917568 +_cell_formula_units_Z 2 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.63629889 0.49749517 0.49095047 1 1.279604 0 0.668553 0.808557 0 2.426196 0 +Zn Zn1 1 0.35131312 0.50296680 0.50360862 1 1.266272 0 0.668659 0.816004 0 2.445056 0 +H H2 1 0.28721114 0.43721630 0.11804922 1 0.092316 0 0.106588 0.114657 0 1.010299 0 +H H3 1 0.31111807 0.87393221 0.40833853 1 0.126767 0 0.104911 0.108457 0 1.03389 0 +H H4 1 0.13670338 0.67180944 0.28334906 1 0.100349 0 0.118298 0.145227 0 0.952566 0 +H H5 1 0.11541331 0.77305922 0.41696697 1 0.120199 0 0.113591 0.139199 0 0.982936 0 +H H6 1 0.83213643 0.47243544 0.86577291 1 0.069087 0 0.096201 0.109013 0 0.993793 0 +H H7 1 0.72174836 0.14826171 0.68492556 1 0.068512 0 0.097775 0.107767 0 0.979866 0 +H H8 1 0.77856573 0.62751562 0.86575590 1 0.055344 0 0.096778 0.105864 0 0.979363 0 +H H9 1 0.82036989 0.12109846 0.54418952 1 0.06236 0 0.097798 0.10786 0 0.988214 0 +H H10 1 0.83661522 0.49212861 0.09207114 1 0.067417 0 0.102289 0.118988 0 0.973322 0 +H H11 1 0.72201209 0.92382435 0.70984042 1 0.091941 0 0.10164 0.112328 0 0.975374 0 +H H12 1 0.77764451 0.64672014 0.09328497 1 0.063766 0 0.097561 0.103524 0 0.991121 0 +H H13 1 0.82462199 0.89810881 0.57251924 1 0.065886 0 0.09642 0.104334 0 0.999734 0 +H H14 1 0.11953009 0.35548295 0.60840684 1 0.149756 0 0.136458 0.118354 0 0.975517 0 +H H15 1 0.86106430 0.34999367 0.60074809 1 0.159557 0 0.136156 0.11429 0 0.987667 0 +H H16 1 0.87701787 0.66171594 0.27244416 1 0.08433 0 0.111797 0.130822 0 0.99858 0 +H H17 1 0.85638392 0.76318392 0.40573098 1 0.099298 0 0.112057 0.134677 0 0.985747 0 +H H18 1 0.26256653 0.36154797 0.79068146 1 0.057027 0 0.095744 0.033592 0 0.993124 0 +H H19 1 0.28783169 0.19480618 0.33620992 1 0.078715 0 0.102306 0.04933 0 0.970569 0 +C C20 1 0.49799261 0.73515179 0.51144248 1 1.591436 0 0.214554 0.59724 0 4.181933 0 +C C21 1 0.49707784 0.49927975 0.26220933 1 1.549669 0 0.214922 0.597714 0 4.180467 0 +C C22 1 0.76372514 0.55393107 0.05331652 1 -0.064995 0 -0.148469 -0.198752 0 3.866075 0 +C C23 1 0.73487665 0.94877376 0.61570527 1 -0.079514 0 -0.147561 -0.197292 0 3.876881 0 +C C24 1 0.06642183 0.58254186 0.44641841 1 0.57825 0 0.149522 0.200182 0 3.849485 0 +C C25 1 0.06312758 0.42125374 0.56003486 1 0.452278 0 0.069704 0.051017 0 3.857331 0 +C C26 1 0.92008081 0.41755580 0.55500194 1 0.482398 0 0.069523 0.050226 0 3.865073 0 +C C27 1 0.92337169 0.57801568 0.44055203 1 0.551573 0 0.148977 0.200555 0 3.862571 0 +C C28 1 0.91481650 0.68424548 0.36303915 1 -0.022151 0 -0.134953 -0.224298 0 3.810513 0 +C C29 1 0.07785501 0.69009243 0.37006725 1 -0.055146 0 -0.132936 -0.225758 0 3.800486 0 +C C30 1 0.49229250 0.26340751 0.47929475 1 1.559741 0 0.215284 0.596429 0 4.189893 0 +C C31 1 0.49348121 0.48484593 0.73105702 1 1.553061 0 0.21455 0.594924 0 4.182143 0 +C C32 1 0.61492802 0.51455563 0.05356419 1 -0.016725 0 0.006654 0.080107 0 3.8617 0 +C C33 1 0.60418409 0.94408590 0.54573763 1 0.052295 0 0.003934 0.074554 0 3.868765 0 +C C34 1 0.49867809 0.49196408 0.12679845 1 0.036538 0 -0.01256 -0.076385 0 3.973706 0 +C C35 1 0.50000745 0.86924094 0.50282416 1 -0.106824 0 -0.012478 -0.077249 0 3.979261 0 +C C36 1 0.37974414 0.45942652 0.06527861 1 -0.015036 0 -0.070451 -0.10659 0 3.921115 0 +C C37 1 0.39388286 0.92773509 0.44618523 1 -0.0134 0 -0.070788 -0.104865 0 3.924238 0 +C C38 1 0.37596779 0.45189151 0.93835527 1 -0.025708 0 -0.017713 -0.010151 0 3.979421 0 +C C39 1 0.38975333 0.05316970 0.43402734 1 -0.010672 0 -0.01959 -0.016017 0 3.985416 0 +C C40 1 0.49483208 0.47763841 0.86515216 1 0.00957 0 -0.00342 -0.091711 0 3.934575 0 +C C41 1 0.49612845 0.12812522 0.47907887 1 -0.05243 0 -0.000167 -0.081307 0 3.926726 0 +C C42 1 0.61278262 0.50615193 0.92681204 1 -0.036362 0 -0.004899 0.056339 0 3.893819 0 +C C43 1 0.60204098 0.06907586 0.53304307 1 -0.001376 0 -0.005496 0.054826 0 3.8908 0 +C C44 1 0.76190515 0.54291024 0.91014034 1 -0.003518 0 -0.150531 -0.193071 0 3.866853 0 +C C45 1 0.73336783 0.08988131 0.60005081 1 -0.046047 0 -0.150535 -0.197201 0 3.868117 0 +C C46 1 0.24789622 0.40769393 0.88329498 1 0.927046 0 0.092018 0.281791 0 3.980682 0 +C C47 1 0.27373401 0.10289125 0.36888308 1 0.934798 0 0.091976 0.275349 0 3.966118 0 +N N48 1 0.13983811 0.50499594 0.50481958 1 -1.210958 0 -0.288263 -0.181242 0 3.462678 0 +N N49 1 0.84698305 0.49683953 0.49353528 1 -1.219309 0 -0.288017 -0.178961 0 3.474343 0 +O O50 1 0.61012554 0.68237846 0.53556242 1 -1.160114 0 -0.315711 -0.543882 0 2.285544 0 +O O51 1 0.60973597 0.52631041 0.31181705 1 -1.149442 0 -0.315181 -0.539742 0 2.291428 0 +O O52 1 0.38396473 0.68351491 0.49197999 1 -1.164335 0 -0.315194 -0.541918 0 2.333759 0 +O O53 1 0.38341277 0.47767660 0.31801700 1 -1.167744 0 -0.318644 -0.552037 0 2.329903 0 +O O54 1 0.60529888 0.31394464 0.45318137 1 -1.154616 0 -0.313826 -0.535635 0 2.287979 0 +O O55 1 0.60765554 0.46304911 0.67134822 1 -1.156316 0 -0.312812 -0.542396 0 2.318091 0 +O O56 1 0.37698634 0.31667882 0.50986941 1 -1.160813 0 -0.314677 -0.560452 0 2.33882 0 +O O57 1 0.37995338 0.51564553 0.68735503 1 -1.15419 0 -0.313612 -0.544872 0 2.320269 0 +O O58 1 0.13306378 0.41538379 0.93522343 1 -1.094463 0 -0.285156 -0.386094 0 2.101394 0 +O O59 1 0.16766944 0.04717026 0.34903697 1 -1.094948 0 -0.289558 -0.386221 0 2.086456 0 diff --git a/qmof_database/relaxed_structures/qmof-19ecdb0.cif b/qmof_database/relaxed_structures/qmof-19ecdb0.cif new file mode 100644 index 0000000000000000000000000000000000000000..10b0f8d77876cf7982fff04287f67222d22ed5cf --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-19ecdb0.cif @@ -0,0 +1,104 @@ +# generated using pymatgen +data_CoH22C22S2(N4O3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.14213538 +_cell_length_b 9.69690321 +_cell_length_c 9.70951391 +_cell_angle_alpha 60.99565543 +_cell_angle_beta 86.32969657 +_cell_angle_gamma 75.26880547 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CoH22C22S2(N4O3)2 +_chemical_formula_sum 'Co1 H22 C22 S2 N8 O6' +_cell_volume 646.82263223 +_cell_formula_units_Z 1 +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 + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Co Co0 1 0.49999791 0.49999893 0.50000063 1 0.693765 -1.090921 2.432685 -1.022 0.666245 -1.037167 2.861135 -0.982 0.723054 -1.036657 2.80095 -0.987 0.690567 0.632583 -1.032518 2.901634 -0.972 +H H1 1 0.14223790 0.65193003 0.31034044 1 0.110884 1.8e-05 0.982764 0.0 0.116378 4.7e-05 1.047261 0.0 0.117953 4.5e-05 1.047375 0.0 0.114012 0.115374 3.6e-05 1.047102 0.0 +H H2 1 0.85776361 0.34807400 0.68965033 1 0.110803 1.9e-05 0.982899 0.0 0.11631 4.7e-05 1.047385 0.0 0.117883 4.5e-05 1.047504 0.0 0.113968 0.11534 3.6e-05 1.047192 0.0 +H H3 1 0.97458790 0.45280098 0.27263945 1 0.103483 0.00018 0.991092 0.0 0.109231 0.000104 1.058152 0.0 0.111159 8.8e-05 1.058362 0.0 0.113679 0.107811 9.4e-05 1.05815 0.0 +H H4 1 0.02541276 0.54720180 0.72734786 1 0.103452 0.000175 0.991191 0.0 0.109195 0.000103 1.058248 0.0 0.11112 8.9e-05 1.058454 0.0 0.113666 0.107776 9.4e-05 1.058244 0.0 +H H5 1 0.38983041 0.21246362 0.79566703 1 0.095048 3.4e-05 0.949675 0.0 0.10071 0.000103 1.019406 0.0 0.102649 6.4e-05 1.016619 0.0 0.13602 0.098912 0.000139 1.021959 0.0 +H H6 1 0.61016874 0.78753552 0.20433551 1 0.095073 3.4e-05 0.949631 0.0 0.100738 0.000103 1.019359 0.0 0.102677 6.4e-05 1.016571 0.0 0.13602 0.098943 0.000139 1.02191 0.0 +H H7 1 0.90069795 0.07033263 0.33226389 1 0.121258 -2e-06 0.984056 0.0 0.127082 -1.7e-05 1.050559 0.0 0.130828 -1.3e-05 1.047885 0.0 0.105851 0.12389 -2.8e-05 1.053148 0.0 +H H8 1 0.09930420 0.92966900 0.66773523 1 0.121253 -2e-06 0.98405 0.0 0.127081 -1.7e-05 1.050545 0.0 0.130826 -1.3e-05 1.047872 0.0 0.105858 0.123884 -2.8e-05 1.053132 0.0 +H H9 1 0.64803140 0.10843243 0.93495612 1 0.093608 0.000125 0.995034 0.0 0.100125 8.4e-05 1.064895 0.0 0.103396 6.9e-05 1.062617 0.0 0.100417 0.097463 0.000106 1.067216 0.0 +H H10 1 0.35197074 0.89156920 0.06504403 1 0.093588 0.000125 0.99507 0.0 0.100112 8.4e-05 1.064932 0.0 0.103383 6.8e-05 1.062655 0.0 0.100412 0.097454 0.000106 1.067253 0.0 +H H11 1 0.35500735 0.69792185 0.68315361 1 0.109591 2.6e-05 0.96641 0.0 0.114538 4.7e-05 1.033828 0.0 0.116662 3.4e-05 1.032548 0.0 0.118006 0.113008 5.5e-05 1.035087 0.0 +H H12 1 0.64499179 0.30207730 0.31684996 1 0.109598 2.6e-05 0.966438 0.0 0.114545 4.7e-05 1.033857 0.0 0.116667 3.4e-05 1.032574 0.0 0.117987 0.113015 5.5e-05 1.035119 0.0 +H H13 1 0.63347013 0.13830239 0.17286198 1 0.102884 -2e-05 0.947471 0.0 0.114126 -1.9e-05 1.003808 0.0 0.117561 -1.3e-05 1.002356 0.0 0.102933 0.11155 -1.7e-05 1.004887 0.0 +H H14 1 0.36653570 0.86169929 0.82713796 1 0.102839 -2e-05 0.947476 0.0 0.114088 -1.9e-05 1.00381 0.0 0.117521 -1.3e-05 1.002351 0.0 0.102927 0.111514 -1.7e-05 1.004889 0.0 +H H15 1 0.17886451 0.16444104 0.41737842 1 0.31018 0.000104 0.933512 0.0 0.290586 8.5e-05 0.993603 0.0 0.298329 7.2e-05 0.987766 0.0 0.310288 0.284633 2.5e-05 0.998322 0.0 +H H16 1 0.82113398 0.83556052 0.58261783 1 0.310197 0.000105 0.933488 0.0 0.290615 8.5e-05 0.993581 0.0 0.298359 7.2e-05 0.987742 0.0 0.310289 0.284666 2.5e-05 0.998294 0.0 +H H17 1 0.30163449 0.23580761 0.04069009 1 0.312961 9.6e-05 0.928613 0.0 0.294704 8.4e-05 0.987819 0.0 0.302631 7.1e-05 0.981579 0.0 0.310218 0.288908 2.6e-05 0.992331 0.0 +H H18 1 0.69836411 0.76418908 0.95931470 1 0.313048 9.5e-05 0.928566 0.0 0.294725 8.4e-05 0.987865 0.0 0.302651 7.1e-05 0.981629 0.0 0.310231 0.288927 2.6e-05 0.992376 0.0 +H H19 1 0.25831229 0.53095706 0.99015677 1 0.107839 0.000158 0.963234 0.0 0.114664 6.5e-05 1.02686 0.0 0.116647 5.9e-05 1.02739 0.0 0.11938 0.113627 6.8e-05 1.026117 0.0 +H H20 1 0.74168508 0.46903962 0.00985015 1 0.107887 0.000158 0.963225 0.0 0.114704 6.5e-05 1.026856 0.0 0.116689 5.9e-05 1.027385 0.0 0.119389 0.113666 6.8e-05 1.026114 0.0 +H H21 1 0.43955136 0.16516137 0.54470970 1 0.090191 -1.2e-05 0.96849 0.0 0.093719 3.9e-05 1.040988 0.0 0.096466 2.7e-05 1.036896 0.0 0.130653 0.091744 5.2e-05 1.043567 0.0 +H H22 1 0.56044343 0.83484016 0.45529189 1 0.090185 -1.2e-05 0.96849 0.0 0.093739 3.9e-05 1.040951 0.0 0.096486 2.7e-05 1.03686 0.0 0.130659 0.091764 5.2e-05 1.043526 0.0 +C C23 1 0.90692870 0.05734356 0.22665805 1 -0.070406 -0.000167 3.756413 0.0 -0.100727 -0.000299 4.009929 0.0 -0.098456 -0.000217 4.028285 0.0 -0.090023 -0.10163 -0.000434 3.997434 -0.001 +C C24 1 0.09307469 0.94265807 0.77333895 1 -0.070325 -0.000167 3.756069 0.0 -0.100595 -0.0003 4.009612 0.0 -0.09832 -0.000215 4.027963 0.0 -0.089957 -0.101486 -0.000434 3.997104 -0.001 +C C25 1 0.76449231 0.07807538 0.00362950 1 -0.098114 -9.2e-05 3.725702 0.0 -0.124208 -0.000148 3.980918 0.0 -0.124105 -9.4e-05 3.998946 0.0 -0.089111 -0.123892 -0.000237 3.96817 0.0 +C C26 1 0.23551142 0.92192504 0.99636910 1 -0.098118 -9.1e-05 3.725858 0.0 -0.124213 -0.000148 3.981067 0.0 -0.124112 -9.4e-05 3.999097 0.0 -0.089085 -0.1239 -0.000237 3.968326 0.0 +C C27 1 0.36740783 0.32287406 0.80442883 1 0.20514 0.010422 3.637529 0.007 0.149999 0.004517 3.911311 0.003 0.165729 0.003549 3.922783 0.002 0.141908 0.139469 0.005396 3.903708 0.004 +C C28 1 0.63259043 0.67712385 0.19557538 1 0.20514 0.010392 3.637609 0.007 0.149968 0.004518 3.911395 0.003 0.165707 0.003547 3.92287 0.002 0.14195 0.139424 0.005396 3.903792 0.004 +C C29 1 0.75683381 0.09621472 0.13624207 1 -0.057193 5.6e-05 3.75074 0.0 -0.06836 1.3e-05 4.004367 0.0 -0.071115 2.9e-05 4.023729 0.0 -0.089838 -0.066141 -1.5e-05 3.990279 0.0 +C C30 1 0.24317131 0.90378941 0.86375877 1 -0.057155 5.7e-05 3.750743 0.0 -0.068333 1.2e-05 4.00437 0.0 -0.071078 2.9e-05 4.023724 0.0 -0.089886 -0.066119 -1.5e-05 3.99029 0.0 +C C31 1 0.34947533 0.57215266 0.75294743 1 -0.014859 0.005085 3.719847 0.004 -0.047652 0.002389 3.991575 0.002 -0.044626 0.002018 4.01119 0.001 -0.003602 -0.050151 0.002774 3.979563 0.002 +C C32 1 0.65052237 0.42784280 0.24706007 1 -0.014842 0.005078 3.719815 0.004 -0.047643 0.00239 3.991521 0.002 -0.044604 0.002016 4.011133 0.001 -0.003561 -0.050155 0.002774 3.979514 0.002 +C C33 1 0.29911168 0.49155607 0.90354074 1 -0.029387 -0.000949 3.719737 -0.001 -0.063601 8e-06 3.9794 0.0 -0.062486 -7.2e-05 3.99842 0.0 -0.004125 -0.064695 1.4e-05 3.967277 0.0 +C C34 1 0.70088851 0.50843940 0.09646147 1 -0.029374 -0.000945 3.719613 -0.001 -0.063585 8e-06 3.97927 0.0 -0.062469 -7.2e-05 3.998288 0.0 -0.004115 -0.064673 1.4e-05 3.967148 0.0 +C C35 1 0.33823996 0.27241019 0.47543640 1 0.188803 0.007173 3.655412 0.005 0.135283 0.003555 3.928955 0.002 0.149318 0.002842 3.941574 0.002 0.134745 0.125689 0.004002 3.920101 0.003 +C C36 1 0.66175798 0.72758892 0.52456415 1 0.188797 0.007152 3.655642 0.005 0.135328 0.003554 3.929197 0.002 0.149351 0.002842 3.941814 0.002 0.134811 0.125735 0.004001 3.920334 0.003 +C C37 1 0.09617691 0.42537005 0.33196948 1 -0.0171 -0.000478 3.710933 -0.001 -0.048975 9.5e-05 3.964337 0.0 -0.047402 -2e-06 3.983004 0.0 -0.00405 -0.050361 0.000111 3.952104 0.0 +C C38 1 0.90382739 0.57463281 0.66802378 1 -0.017043 -0.000429 3.710806 -0.001 -0.04888 9.6e-05 3.964197 0.0 -0.0473 -2e-06 3.982858 0.0 -0.003983 -0.050275 0.000112 3.951975 0.0 +C C39 1 0.17927300 0.52220461 0.35174691 1 -0.015207 0.003797 3.713257 0.003 -0.046908 0.001898 3.980463 0.002 -0.044217 0.001632 4.000352 0.001 -0.007333 -0.04905 0.002163 3.967522 0.002 +C C40 1 0.82072513 0.47778957 0.64824882 1 -0.015183 0.003732 3.713118 0.003 -0.046864 0.001896 3.980355 0.002 -0.044182 0.001632 4.000237 0.001 -0.007314 -0.049032 0.002164 3.967386 0.002 +C C41 1 0.07721205 0.97946204 0.04572521 1 0.054263 -5e-06 3.756208 0.0 0.065093 -7.1e-05 3.979433 0.0 0.065458 -3.2e-05 4.003751 0.0 -0.002819 0.064753 -8.9e-05 3.962929 0.0 +C C42 1 0.92279099 0.02054082 0.95427224 1 0.054232 5e-06 3.756363 0.0 0.065118 -7.1e-05 3.979622 0.0 0.065485 -3.3e-05 4.003939 0.0 -0.002852 0.064766 -8.9e-05 3.963129 0.0 +C C43 1 0.06277403 0.99927670 0.18311184 1 -0.171621 -0.001208 3.721977 -0.002 -0.148601 -0.001066 3.967912 -0.002 -0.156265 -0.000805 3.989024 -0.001 -0.022759 -0.143698 -0.00141 3.953333 -0.002 +C C44 1 0.93722988 0.00072740 0.81688702 1 -0.171622 -0.001215 3.721937 -0.002 -0.148768 -0.001065 3.968086 -0.002 -0.156438 -0.000807 3.9892 -0.001 -0.022802 -0.143866 -0.00141 3.953506 -0.002 +S S45 1 0.24716597 0.94348858 0.30747623 1 1.287804 -0.001941 5.66173 -0.004 1.189539 -0.002624 6.184537 -0.005 1.237606 -0.001996 6.160034 -0.005 0.512807 1.15694 -0.003428 6.19928 -0.006 +S S46 1 0.75283563 0.05651059 0.69252515 1 1.287803 -0.00194 5.661739 -0.004 1.189593 -0.002627 6.184541 -0.005 1.237664 -0.001995 6.160032 -0.005 0.512827 1.156996 -0.003428 6.199277 -0.006 +N N47 1 0.39324168 0.46494287 0.69307929 1 -0.301782 0.01427 3.377249 0.01 -0.261485 0.009555 3.682693 0.008 -0.286604 0.009598 3.699034 0.008 -0.360582 -0.245343 0.00867 3.671712 0.007 +N N48 1 0.60675747 0.53505627 0.30692325 1 -0.301853 0.014285 3.377375 0.01 -0.261494 0.009554 3.68276 0.008 -0.286631 0.0096 3.699114 0.008 -0.36063 -0.245326 0.00867 3.671756 0.007 +N N49 1 0.31056828 0.33513044 0.93317470 1 -0.286984 0.001265 3.456416 0.001 -0.219322 0.001067 3.687597 0.001 -0.235077 0.000746 3.701926 0.0 -0.383141 -0.2085 0.001249 3.677873 0.001 +N N50 1 0.68942963 0.66486869 0.06682894 1 -0.287081 0.001273 3.456502 0.001 -0.219368 0.001066 3.687736 0.001 -0.23513 0.000749 3.702072 0.0 -0.383152 -0.208544 0.001249 3.678011 0.001 +N N51 1 0.19827915 0.26904932 0.41083015 1 -0.276739 0.001354 3.475236 0.001 -0.209929 0.001103 3.705793 0.001 -0.225539 0.000809 3.721396 0.001 -0.3823 -0.199439 0.00132 3.695325 0.001 +N N52 1 0.80171846 0.73095100 0.58916674 1 -0.27673 0.001337 3.475351 0.001 -0.209989 0.001104 3.705951 0.001 -0.225599 0.000808 3.721554 0.001 -0.382324 -0.199502 0.001319 3.695482 0.001 +N N53 1 0.33073807 0.42520712 0.44168492 1 -0.305238 0.015606 3.372043 0.011 -0.263287 0.009993 3.67448 0.008 -0.288767 0.009991 3.692427 0.008 -0.35823 -0.246793 0.009233 3.662905 0.007 +N N54 1 0.66925605 0.57479683 0.55831245 1 -0.305146 0.015619 3.372063 0.011 -0.263312 0.009996 3.674599 0.008 -0.288761 0.009991 3.692525 0.008 -0.358278 -0.246817 0.009235 3.663024 0.007 +O O55 1 0.18716359 0.97589988 0.43765510 1 -0.65636 -0.000109 2.013332 0.0 -0.602512 -0.000215 2.259418 -0.001 -0.622433 -0.000121 2.245108 0.0 -0.332487 -0.588223 -0.000213 2.268724 0.0 +O O56 1 0.81283522 0.02410048 0.56234686 1 -0.656364 -0.00011 2.013417 0.0 -0.602494 -0.000216 2.259474 -0.001 -0.622415 -0.000122 2.24516 0.0 -0.332477 -0.588207 -0.000213 2.268775 0.0 +O O57 1 0.32434092 0.77019208 0.36131499 1 -0.654602 -0.008852 2.078807 -0.011 -0.605619 -0.011237 2.357882 -0.013 -0.628403 -0.009666 2.341509 -0.011 -0.31661 -0.58998 -0.012741 2.368879 -0.015 +O O58 1 0.67565755 0.22980949 0.63868434 1 -0.654634 -0.008853 2.078774 -0.011 -0.605668 -0.011235 2.357866 -0.013 -0.628457 -0.009667 2.341497 -0.011 -0.316646 -0.590031 -0.012741 2.368867 -0.015 +O O59 1 0.36025318 0.04677162 0.20942410 1 -0.685258 -0.000449 1.965985 -0.001 -0.63774 -0.00057 2.21636 -0.001 -0.658459 -0.000384 2.202561 -0.001 -0.349205 -0.622193 -0.000663 2.224748 -0.001 +O O60 1 0.63974808 0.95322878 0.79057772 1 -0.685277 -0.000445 1.966059 -0.001 -0.637747 -0.00057 2.216425 -0.001 -0.658464 -0.000384 2.202619 -0.001 -0.349197 -0.6222 -0.000663 2.22481 -0.001 diff --git a/qmof_database/relaxed_structures/qmof-201af6e.cif b/qmof_database/relaxed_structures/qmof-201af6e.cif new file mode 100644 index 0000000000000000000000000000000000000000..0ca409d7afb7a999fe802cbfd5ce0b5e29974c15 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-201af6e.cif @@ -0,0 +1,253 @@ +# generated using pymatgen +data_Hf3H36C45(S5O8)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 11.47152641 +_cell_length_b 20.38065496 +_cell_length_c 33.58903656 +_cell_angle_alpha 90.50960307 +_cell_angle_beta 98.10674421 +_cell_angle_gamma 90.23056647 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Hf3H36C45(S5O8)2 +_chemical_formula_sum 'Hf6 H72 C90 S20 O32' +_cell_volume 7774.13065896 +_cell_formula_units_Z 2 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Hf Hf0 1 0.98677402 0.08163692 0.95493193 1 2.614487 0 1.475952 2.119515 0 3.331304 0 +Hf Hf1 1 0.04157245 0.88494745 0.03840743 1 2.615089 0 1.469208 2.121075 0 3.316238 0 +Hf Hf2 1 0.84163973 0.92905370 0.95240688 1 2.626313 0 1.443873 2.174117 0 3.354455 0 +Hf Hf3 1 0.18509115 0.03721331 0.03928078 1 2.617316 0 1.454216 2.141374 0 3.332605 0 +Hf Hf4 1 0.87550364 0.02950990 0.04110316 1 2.615125 0 1.435432 2.16247 0 3.298449 0 +Hf Hf5 1 0.15174048 0.93696655 0.95266281 1 2.600564 0 1.441615 2.138322 0 3.32125 0 +H H6 1 0.01702092 0.13928601 0.03235960 1 0.605737 0 0.338488 0.419844 0 0.851802 0 +H H7 1 0.79049466 0.90156761 0.03143114 1 0.604991 0 0.327546 0.403516 0 0.879521 0 +H H8 1 0.27986748 0.91326188 0.03028877 1 0.618314 0 0.344272 0.433678 0 0.827548 0 +H H9 1 0.96776056 0.97882678 0.89370274 1 0.617775 0 0.333387 0.413865 0 0.862974 0 +H H10 1 0.63979477 0.99468305 0.04151207 1 0.612732 0 0.320519 0.398006 0 0.888171 0 +H H11 1 0.80374443 0.84631936 0.88558051 1 0.600353 0 0.30599 0.396049 0 0.901815 0 +H H12 1 0.10982429 0.82461602 0.90497743 1 0.595147 0 0.323731 0.404629 0 0.883851 0 +H H13 1 0.92706107 0.07606786 0.11823750 1 0.572385 0 0.305565 0.383352 0 0.917933 0 +H H14 1 0.18725101 0.14149387 0.09469253 1 0.620999 0 0.3276 0.405798 0 0.875608 0 +H H15 1 0.39983359 0.07210916 0.02642531 1 0.60806 0 0.302473 0.39401 0 0.908551 0 +H H16 1 0.36412347 0.98901096 0.99227580 1 0.646881 0 0.288555 0.404083 0 0.935901 0 +H H17 1 0.79733285 0.99453760 0.11385534 1 0.590937 0 0.298049 0.382935 0 0.920489 0 +H H18 1 0.89023400 0.91555835 0.09526057 1 0.652212 0 0.285541 0.40325 0 0.938301 0 +H H19 1 0.04138135 0.09813645 0.87568532 1 0.611657 0 0.331641 0.40538 0 0.866925 0 +H H20 1 0.18854561 0.96104580 0.87686531 1 0.611986 0 0.299094 0.387205 0 0.915573 0 +H H21 1 0.06259494 0.09658496 0.09518855 1 0.646 0 0.281928 0.404543 0 0.941119 0 +H H22 1 0.90008456 0.83577756 0.09387485 1 0.616326 0 0.327891 0.402568 0 0.877083 0 +H H23 1 0.62224384 0.89039093 0.96396457 1 0.593749 0 0.295644 0.384126 0 0.925567 0 +H H24 1 0.66044253 0.98217302 0.99562595 1 0.643915 0 0.291893 0.407725 0 0.925967 0 +H H25 1 0.36738861 0.98090285 0.94369918 1 0.629357 0 0.327296 0.418632 0 0.863306 0 +H H26 1 0.98700115 0.86637372 0.89690569 1 0.634381 0 0.285194 0.409998 0 0.930734 0 +H H27 1 0.14328114 0.04953725 0.89895797 1 0.651302 0 0.286719 0.404084 0 0.935361 0 +H H28 1 0.30139741 0.48687312 0.99736341 1 0.067374 0 0.105074 0.120071 0 0.997923 0 +H H29 1 0.73173158 0.47866803 0.99497015 1 0.059855 0 0.108314 0.12175 0 0.985082 0 +H H30 1 0.74471621 0.09340598 0.71394806 1 0.091344 0 0.106345 0.119069 0 0.991605 0 +H H31 1 0.49322475 0.08745583 0.60620643 1 0.092702 0 0.106097 0.116495 0 0.993483 0 +H H32 1 0.37355787 0.08048266 0.72184099 1 0.060284 0 0.106389 0.119542 0 0.985124 0 +H H33 1 0.56823881 0.91572209 0.28370535 1 0.063938 0 0.106351 0.117056 0 0.992674 0 +H H34 1 0.43959526 0.94304976 0.39675226 1 0.061176 0 0.107253 0.117956 0 0.988268 0 +H H35 1 0.19438699 0.91319630 0.28896389 1 0.101364 0 0.100655 0.109669 0 1.020894 0 +H H36 1 0.75422490 0.03722996 0.49259118 1 0.099894 0 0.106645 0.120421 0 0.989603 0 +H H37 1 0.18273264 0.99615028 0.50806976 1 0.120596 0 0.107842 0.121654 0 0.986179 0 +H H38 1 0.22092059 0.02782063 0.31188613 1 0.049095 0 0.117635 0.125921 0 1.052225 0 +H H39 1 0.08254571 0.88339879 0.49682984 1 0.033098 0 0.111376 0.110404 0 1.084958 0 +H H40 1 0.26820420 0.85277527 0.40649548 1 0.061313 0 0.104117 0.118853 0 0.984541 0 +H H41 1 0.02241113 0.05207692 0.39856099 1 0.083805 0 0.095145 0.104941 0 1.025405 0 +H H42 1 0.58130924 0.81726151 0.35387002 1 0.033421 0 0.118022 0.123232 0 1.047547 0 +H H43 1 0.87561567 0.11281721 0.43618589 1 0.016556 0 0.118028 0.12176 0 1.045181 0 +H H44 1 0.61184157 0.04785596 0.35375269 1 0.073335 0 0.105342 0.121729 0 0.979911 0 +H H45 1 0.84244108 0.88189885 0.43762393 1 0.074556 0 0.101751 0.117044 0 0.991315 0 +H H46 1 0.72177988 0.98524525 0.68782565 1 0.033881 0 0.106661 0.102825 0 1.119075 0 +H H47 1 0.85404914 0.15282818 0.50776948 1 0.030374 0 0.113926 0.114981 0 1.066581 0 +H H48 1 0.66033060 0.17078366 0.59727505 1 0.076249 0 0.104132 0.118936 0 0.986137 0 +H H49 1 0.91992237 0.97766372 0.60101191 1 0.087562 0 0.090642 0.098396 0 1.051226 0 +H H50 1 0.37033900 0.20143971 0.65184811 1 0.033342 0 0.120423 0.127722 0 1.037905 0 +H H51 1 0.04560517 0.91906943 0.56300912 1 0.030534 0 0.119784 0.12385 0 1.040215 0 +H H52 1 0.30748638 0.97237786 0.64932822 1 0.08211 0 0.10355 0.118575 0 0.984628 0 +H H53 1 0.11013616 0.14829088 0.56451502 1 0.076814 0 0.103378 0.119141 0 0.982758 0 +H H54 1 0.20834352 0.17846367 0.91708425 1 0.113296 0 0.122972 0.149983 0 1.081763 0 +H H55 1 0.39783377 0.43674844 0.06449603 1 0.043604 0 0.110659 0.111894 0 1.091004 0 +H H56 1 0.25490570 0.25779671 0.05525380 1 0.082128 0 0.101783 0.110605 0 0.995238 0 +H H57 1 0.39476681 0.34373491 0.93318145 1 0.062352 0 0.102438 0.117215 0 0.992698 0 +H H58 1 0.63570740 0.55474374 0.07496760 1 0.005865 0 0.121145 0.126378 0 1.020352 0 +H H59 1 0.83905907 0.75936391 0.92331891 1 0.10455 0 0.125126 0.138557 0 1.092171 0 +H H60 1 0.68414145 0.58887387 0.93720879 1 0.06851 0 0.104206 0.119086 0 0.982093 0 +H H61 1 0.77230488 0.72706814 0.05951143 1 0.090826 0 0.102398 0.109284 0 1.000538 0 +H H62 1 0.34298047 0.81739361 0.93569360 1 0.139455 0 0.130098 0.148824 0 1.0948 0 +H H63 1 0.40132269 0.55506068 0.07681932 1 0.034201 0 0.107174 0.1068 0 1.064731 0 +H H64 1 0.20598068 0.70024651 0.04369727 1 0.122597 0 0.111183 0.129629 0 0.991545 0 +H H65 1 0.47445815 0.64069452 0.94718463 1 0.084415 0 0.101798 0.117141 0 1.006751 0 +H H66 1 0.73949174 0.16230646 0.06798289 1 0.140281 0 0.128826 0.149647 0 1.10046 0 +H H67 1 0.62532213 0.42924821 0.92625492 1 0.03063 0 0.115532 0.118161 0 1.057429 0 +H H68 1 0.78948325 0.25614390 0.94094275 1 0.102982 0 0.10296 0.120184 0 1.013363 0 +H H69 1 0.59413868 0.33622761 0.05355301 1 0.077722 0 0.092085 0.101549 0 1.035962 0 +H H70 1 0.26221162 0.80132543 0.27369232 1 0.070899 0 0.119924 0.12774 0 1.032652 0 +H H71 1 0.40781930 0.01598894 0.11558883 1 0.154286 0 0.131386 0.158716 0 1.086962 0 +H H72 1 0.47759554 0.98407910 0.23140886 1 0.052997 0 0.101189 0.113557 0 0.998142 0 +H H73 1 0.17399951 0.84003600 0.15715891 1 0.118136 0 0.109548 0.128002 0 0.990613 0 +H H74 1 0.78224797 0.17602864 0.88937422 1 0.121803 0 0.128391 0.149068 0 1.075672 0 +H H75 1 0.51144257 0.97059860 0.72346034 1 0.03129 0 0.116806 0.121711 0 1.055576 0 +H H76 1 0.68114870 0.96198847 0.83566373 1 0.104207 0 0.108107 0.124058 0 0.996875 0 +H H77 1 0.61469115 0.18362743 0.77839750 1 0.07059 0 0.10504 0.122482 0 0.979737 0 +C C78 1 0.80706417 0.16974303 0.99727525 1 1.521806 0 0.241519 0.635791 0 4.061653 0 +C C79 1 0.19976723 0.17717466 0.99457250 1 1.547137 0 0.240761 0.643213 0 4.088487 0 +C C80 1 0.77124552 0.04900178 0.88683905 1 1.55078 0 0.237307 0.632466 0 4.091767 0 +C C81 1 0.84636258 0.78397171 0.99747760 1 1.583878 0 0.237668 0.639353 0 4.097337 0 +C C82 1 0.21637536 0.79466951 0.99315344 1 1.517175 0 0.241382 0.635166 0 4.072598 0 +C C83 1 0.24351791 0.92700188 0.10951767 1 1.558631 0 0.241886 0.63743 0 4.076908 0 +C 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0.91102248 0.59452030 1 0.040052 0 -0.084973 -0.136551 0 2.399863 0 +S S175 1 0.28468361 0.20972808 0.62039907 1 0.051492 0 -0.097853 -0.150688 0 2.370494 0 +S S176 1 0.36756047 0.37764605 0.07780596 1 0.014175 0 -0.09983 -0.153939 0 2.412774 0 +S S177 1 0.29212135 0.22281995 0.91102672 1 0.006406 0 -0.110287 -0.176566 0 2.376025 0 +S S178 1 0.81594718 0.69487152 0.91577115 1 -0.004134 0 -0.110955 -0.17797 0 2.366404 0 +S S179 1 0.63374682 0.62055867 0.07983939 1 0.067988 0 -0.082606 -0.136518 0 2.427077 0 +S S180 1 0.28908857 0.57452277 0.06559699 1 0.018842 0 -0.096517 -0.154588 0 2.442209 0 +S S181 1 0.41011920 0.76532702 0.92830418 1 -0.012185 0 -0.0988 -0.166433 0 2.384782 0 +S S182 1 0.68896809 0.37750779 0.91650697 1 0.033081 0 -0.098463 -0.149416 0 2.407114 0 +S S183 1 0.67872939 0.21605107 0.07702146 1 -0.012415 0 -0.113483 -0.180308 0 2.382724 0 +S S184 1 0.47549213 0.01489357 0.15214659 1 -0.040314 0 -0.124535 -0.203861 0 2.374691 0 +S S185 1 0.19571225 0.79983064 0.23722838 1 0.001003 0 -0.097697 -0.154444 0 2.387538 0 +S S186 1 0.58388843 0.94371623 0.75410958 1 0.026591 0 -0.096736 -0.148917 0 2.403155 0 +S S187 1 0.71389378 0.20306130 0.85762633 1 -0.003199 0 -0.102972 -0.172525 0 2.427789 0 +O O188 1 0.09223888 0.09236266 0.90113299 1 -1.248538 0 -0.574132 -0.769523 0 2.094933 0 +O O189 1 0.86992744 0.16111353 0.96893392 1 -1.177836 0 -0.347386 -0.587595 0 2.318735 0 +O O190 1 0.85302409 0.09000570 0.90188346 1 -1.197459 0 -0.359813 -0.618662 0 2.356029 0 +O O191 1 0.23596381 0.13972259 0.02410302 1 -1.196263 0 -0.341299 -0.616712 0 2.322009 0 +O O192 1 0.75035355 0.99495587 0.90238055 1 -1.16666 0 -0.311943 -0.547503 0 2.328679 0 +O O193 1 0.11250854 0.16523758 0.96745696 1 -1.177749 0 -0.334425 -0.569401 0 2.31579 0 +O O194 1 0.79617219 0.12677403 0.02405351 1 -1.174326 0 -0.328235 -0.555194 0 2.383595 0 +O O195 1 0.87415678 0.02150243 0.97862719 1 -1.213026 0 -0.752471 -1.053782 0 2.151692 0 +O O196 1 0.01783355 0.09463723 0.02217784 1 -1.238285 0 -0.6612 -0.980039 0 2.38035 0 +O O197 1 0.98437140 0.98165296 0.92280095 1 -1.259991 0 -0.654422 -0.963695 0 2.318579 0 +O O198 1 0.13343320 0.02844575 0.97747879 1 -1.212327 0 -0.753801 -1.046881 0 2.137551 0 +O O199 1 0.36256359 0.03010581 0.03022484 1 -1.25467 0 -0.642636 -0.903454 0 1.933936 0 +O O200 1 0.67524468 0.01441725 0.01975933 1 -1.244036 0 -0.586039 -0.770972 0 2.06566 0 +O O201 1 0.03800622 0.98275095 0.05150296 1 -1.216348 0 -0.747116 -1.045323 0 2.114108 0 +O O202 1 0.85539943 0.92365725 0.02143275 1 -1.246453 0 -0.655246 -0.970901 0 2.350141 0 +O O203 1 0.01158065 0.89921508 0.97790275 1 -1.21716 0 -0.756954 -1.076126 0 2.186663 0 +O O204 1 0.20502124 0.93247407 0.01933490 1 -1.240925 0 -0.655683 -0.96599 0 2.328007 0 +O O205 1 0.66657084 0.93027802 0.96100501 1 -1.241459 0 -0.651222 -0.908584 0 1.945705 0 +O O206 1 0.81109877 0.82206412 0.96852796 1 -1.190206 0 -0.323876 -0.587681 0 2.375706 0 +O O207 1 0.92425404 0.79777198 0.02765222 1 -1.190602 0 -0.3468 -0.599107 0 2.292261 0 +O O208 1 0.20685271 0.98540445 0.90198591 1 -1.273246 0 -0.636569 -0.91152 0 1.928021 0 +O O209 1 0.15570109 0.80419935 0.02160757 1 -1.175879 0 -0.331602 -0.567539 0 2.31834 0 +O O210 1 0.86272736 0.87591523 0.89934248 1 -1.256615 0 -0.637871 -0.910027 0 1.987409 0 +O O211 1 0.08040332 0.86882024 0.89943515 1 -1.227964 0 -0.595625 -0.809272 0 2.049956 0 +O O212 1 0.34810095 0.95753239 0.96721234 1 -1.261547 0 -0.597813 -0.79099 0 2.064929 0 +O O213 1 0.22319422 0.83641577 0.96483022 1 -1.189385 0 -0.342007 -0.597668 0 2.38203 0 +O O214 1 0.94732837 0.87559318 0.09454470 1 -1.256388 0 -0.585032 -0.774258 0 2.056819 0 +O O215 1 0.15828269 0.09657983 0.09345428 1 -1.266288 0 -0.598847 -0.801515 0 2.0572 0 +O O216 1 0.17826982 0.88128946 0.09187247 1 -1.185965 0 -0.346366 -0.586212 0 2.293425 0 +O O217 1 0.26472422 0.98104724 0.09283576 1 -1.179776 0 -0.332527 -0.56453 0 2.404314 0 +O O218 1 0.94256698 0.09096805 0.09213623 1 -1.227584 0 -0.630506 -0.890169 0 1.996118 0 +O O219 1 0.81255863 0.97548714 0.08854151 1 -1.271574 0 -0.639468 -0.941501 0 1.966585 0 diff --git a/qmof_database/relaxed_structures/qmof-22ff445.cif b/qmof_database/relaxed_structures/qmof-22ff445.cif new file mode 100644 index 0000000000000000000000000000000000000000..741ee41a276a2dc967231163ceeab3038336c6a1 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-22ff445.cif @@ -0,0 +1,153 @@ +# generated using pymatgen +data_CoH20C26S2(NO2)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 11.01246676 +_cell_length_b 11.10273848 +_cell_length_c 11.69106285 +_cell_angle_alpha 62.94134128 +_cell_angle_beta 79.16939894 +_cell_angle_gamma 77.39341774 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CoH20C26S2(NO2)2 +_chemical_formula_sum 'Co2 H40 C52 S4 N4 O8' +_cell_volume 1235.81825087 +_cell_formula_units_Z 2 +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 + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Co Co0 1 0.80888714 0.21878455 0.33831924 1 0.892884 -2.867042 2.013169 -2.548 0.845413 -2.842459 2.434594 -2.612 0.936571 -2.881499 2.350133 -2.694 0.660186 0.777653 -2.808958 2.496227 -2.538 +Co Co1 1 0.19111763 0.78121773 0.66167483 1 0.892963 -2.867047 2.01305 -2.548 0.845463 -2.842459 2.43453 -2.612 0.936683 -2.881506 2.350004 -2.695 0.660171 0.777688 -2.808963 2.496192 -2.538 +H H2 1 0.75040319 0.42984591 0.43157577 1 0.078751 -0.000594 0.963846 -0.002 0.083539 -0.000558 1.035763 -0.001 0.086271 -0.000388 1.03286 -0.001 0.114122 0.081494 -0.000694 1.038232 -0.001 +H H3 1 0.24959797 0.57014823 0.56842753 1 0.07873 -0.000592 0.963765 -0.002 0.083511 -0.000558 1.035707 -0.001 0.086246 -0.000388 1.032797 -0.001 0.114109 0.081461 -0.000694 1.038185 -0.001 +H H4 1 0.59210242 0.63252102 0.41382380 1 0.11769 -0.00015 0.924469 0.0 0.133253 -0.000305 0.971477 0.0 0.136594 -0.000204 0.970885 0.0 0.112741 0.130929 -0.000415 0.971946 0.0 +H H5 1 0.40790082 0.36747102 0.58618518 1 0.117767 -0.000151 0.924374 0.0 0.133303 -0.000305 0.971408 0.0 0.136644 -0.000203 0.970815 0.0 0.112755 0.130978 -0.000415 0.971879 0.0 +H H6 1 0.41640132 0.55728450 0.15449509 1 0.107151 -0.000111 0.985998 0.0 0.117107 -0.000261 1.047055 0.0 0.119926 -0.000189 1.047208 0.0 0.103884 0.114768 -0.000369 1.047671 0.0 +H H7 1 0.58360382 0.44272184 0.84550318 1 0.107212 -0.000112 0.986022 0.0 0.117168 -0.000261 1.047055 0.0 0.119989 -0.000189 1.047208 0.0 0.103895 0.114827 -0.000369 1.047675 0.0 +H H8 1 0.58072022 0.35729239 0.18632195 1 0.090545 -0.000367 0.953981 -0.002 0.097677 -0.000191 1.019137 -0.001 0.101071 -9.1e-05 1.015087 -0.001 0.116352 0.095054 -0.000319 1.022424 -0.001 +H H9 1 0.41928308 0.64271398 0.81367491 1 0.090582 -0.000368 0.953918 -0.002 0.097642 -0.000191 1.019143 -0.001 0.101031 -9.1e-05 1.015095 -0.001 0.116357 0.095019 -0.000319 1.022431 -0.001 +H H10 1 0.22422425 0.88127302 0.13832498 1 0.113753 7.1e-05 0.924335 0.0 0.132081 6.8e-05 0.981545 0.0 0.132743 4.6e-05 0.982903 0.0 0.107336 0.131282 4.9e-05 0.981193 0.0 +H H11 1 0.77578211 0.11872413 0.86167187 1 0.1137 6.9e-05 0.924281 0.0 0.132014 6.8e-05 0.981535 0.0 0.132671 4.5e-05 0.982907 0.0 0.107284 0.131217 4.9e-05 0.981186 0.0 +H H12 1 0.34274788 0.79855817 0.06326437 1 0.100968 5e-05 0.948719 0.0 0.113548 -1e-05 1.015636 0.0 0.114854 -5e-06 1.015407 0.0 0.100111 0.112722 7.7e-05 1.015549 0.0 +H H13 1 0.65725844 0.20143896 0.93673678 1 0.100945 4.9e-05 0.948711 0.0 0.113544 -1.1e-05 1.015638 0.0 0.114852 -6e-06 1.01541 0.0 0.100115 0.112718 7.7e-05 1.015554 0.0 +H H14 1 0.15579599 0.63293894 0.38811659 1 0.091016 7.3e-05 0.97327 0.0 0.099115 3.2e-05 1.04061 0.0 0.102546 3.9e-05 1.038677 0.0 0.094814 0.096686 3.5e-05 1.042264 0.0 +H H15 1 0.84420387 0.36706543 0.61188085 1 0.090986 6.6e-05 0.973278 0.0 0.099123 3.1e-05 1.040581 0.0 0.102554 3.9e-05 1.038647 0.0 0.094809 0.096693 3.5e-05 1.042231 0.0 +H H16 1 0.03045523 0.44955578 0.43632681 1 0.095801 -0.000158 0.962206 0.0 0.106858 -0.000152 1.022442 0.0 0.110109 -9.1e-05 1.020047 0.0 0.102301 0.104448 -0.00022 1.024191 0.0 +H H17 1 0.96954870 0.55044546 0.56367555 1 0.095849 -0.000161 0.962171 0.0 0.106832 -0.000152 1.022478 0.0 0.110082 -9.1e-05 1.020086 0.0 0.102308 0.104425 -0.00022 1.024226 0.0 +H H18 1 0.09604486 0.52215018 0.03745358 1 0.111339 -0.000192 0.980826 0.0 0.117675 -0.000182 1.049735 0.0 0.121941 -0.000104 1.045901 0.0 0.10482 0.114575 -0.000276 1.052374 0.0 +H H19 1 0.90395733 0.47784291 0.96255342 1 0.111344 -0.000194 0.98074 0.0 0.117666 -0.000182 1.049676 0.0 0.121945 -0.000104 1.045806 0.0 0.104802 0.114569 -0.000276 1.052312 0.0 +H H20 1 0.23394483 0.68954406 0.99287579 1 0.10068 0.000272 0.954422 0.0 0.111217 0.000253 1.01562 0.0 0.113802 0.000221 1.014971 0.0 0.101973 0.109272 0.000271 1.016291 0.0 +H H21 1 0.76605423 0.31045216 0.00712441 1 0.100679 0.000271 0.954442 0.0 0.111241 0.000253 1.015606 0.0 0.113825 0.000221 1.014958 0.0 0.101967 0.109282 0.000271 1.016298 0.0 +H H22 1 0.58232038 0.08211637 0.47442425 1 0.084452 -0.000305 0.948473 -0.001 0.093757 -0.000311 1.010148 -0.001 0.095713 -0.00019 1.008241 -0.001 0.11722 0.092275 -0.000412 1.011617 -0.001 +H H23 1 0.41767925 0.91789721 0.52556586 1 0.084387 -0.000302 0.948494 -0.001 0.093788 -0.000311 1.01006 -0.001 0.09569 -0.000191 1.008219 -0.001 0.117189 0.092316 -0.000413 1.011513 -0.001 +H H24 1 0.52275019 0.89719368 0.68892920 1 0.123567 -0.000276 0.975166 0.0 0.13179 -0.000309 1.038043 0.0 0.136378 -0.000189 1.035115 0.0 0.104451 0.128346 -0.000432 1.040269 0.0 +H H25 1 0.47724481 0.10281996 0.31106167 1 0.123629 -0.000275 0.975144 0.0 0.131807 -0.000309 1.038057 0.0 0.136391 -0.000189 1.035134 0.0 0.10446 0.128366 -0.000432 1.040268 0.0 +H H26 1 0.88540714 0.88197138 0.79649479 1 0.125002 -7.9e-05 0.963078 0.0 0.133679 -0.000108 1.025662 0.0 0.137775 -3.3e-05 1.023893 0.0 0.11023 0.130294 -0.000201 1.027797 0.0 +H H27 1 0.11458344 0.11803310 0.20350588 1 0.125045 -7.7e-05 0.963021 0.0 0.133716 -0.000108 1.025602 0.0 0.137814 -3.2e-05 1.023827 0.0 0.110232 0.130329 -0.000201 1.027742 0.0 +H H28 1 0.92520742 0.06719723 0.58168864 1 0.096075 -0.000333 0.927839 -0.002 0.104693 -0.000424 0.989218 -0.001 0.107992 -0.000262 0.985519 -0.001 0.122674 0.102043 -0.000583 0.992336 -0.002 +H H29 1 0.07479150 0.93280714 0.41831067 1 0.096104 -0.000335 0.927909 -0.002 0.104732 -0.000424 0.989258 -0.001 0.10803 -0.000262 0.985561 -0.001 0.122694 0.102083 -0.000583 0.992379 -0.002 +H H30 1 0.76692018 0.60421299 0.08650770 1 0.121984 0.00029 0.925911 0.0 0.139408 0.000218 0.981672 0.0 0.140051 0.000184 0.982911 0.0 0.108334 0.138672 0.000242 0.981127 0.0 +H H31 1 0.23307274 0.39578844 0.91348276 1 0.121972 0.000285 0.925953 0.0 0.139397 0.000218 0.981733 0.0 0.140041 0.000184 0.982968 0.0 0.108324 0.138657 0.000242 0.981189 0.0 +H H32 1 0.87071048 0.68721543 0.95276878 1 0.11753 -6.5e-05 0.944658 0.0 0.131873 -9.3e-05 1.007288 0.0 0.133924 -4.8e-05 1.006066 0.0 0.107848 0.130209 -0.000158 1.008244 0.0 +H H33 1 0.12928294 0.31278905 0.04722372 1 0.117544 -5.9e-05 0.944646 0.0 0.131915 -9.3e-05 1.007268 0.0 0.133963 -4.8e-05 1.006054 0.0 0.107877 0.130262 -0.000158 1.008211 0.0 +H H34 1 0.97880015 0.78326792 0.04119749 1 0.098537 5.3e-05 0.980379 0.0 0.110045 7e-06 1.040453 0.0 0.112249 1.5e-05 1.041323 0.0 0.099122 0.108329 -9e-06 1.040089 0.0 +H H35 1 0.02119426 0.21672119 0.95880912 1 0.098525 5e-05 0.980236 0.0 0.110042 7e-06 1.040323 0.0 0.112254 1.5e-05 1.041183 0.0 0.099133 0.108318 -8e-06 1.039975 0.0 +H H36 1 0.98064493 0.93604808 0.14401569 1 0.09698 -0.000229 0.953435 0.0 0.106602 -0.000176 1.016184 0.0 0.109752 -0.0001 1.01445 0.0 0.101489 0.104144 -0.000279 1.017778 0.0 +H H37 1 0.01935371 0.06393689 0.85599196 1 0.096956 -0.000228 0.953408 0.0 0.106549 -0.000176 1.016183 0.0 0.109704 -0.0001 1.014453 0.0 0.101476 0.104091 -0.000279 1.017776 0.0 +H H38 1 0.57888724 0.01381476 0.17706201 1 0.086614 -0.000185 0.987611 0.0 0.090798 -0.000157 1.063318 0.0 0.093847 -9.9e-05 1.061347 0.0 0.093618 0.088671 -0.000215 1.064533 0.0 +H H39 1 0.42111102 0.98618759 0.82293828 1 0.086629 -0.000185 0.987625 0.0 0.090824 -0.000157 1.063313 0.0 0.093869 -9.9e-05 1.061349 0.0 0.093627 0.088695 -0.000215 1.064528 0.0 +H H40 1 0.57658800 0.86128849 0.07573373 1 0.077087 0.000124 1.002683 0.0 0.081277 3.6e-05 1.077224 0.0 0.08419 2e-05 1.076773 0.0 0.084891 0.079082 3.5e-05 1.078137 0.0 +H H41 1 0.42340761 0.13871287 0.92426743 1 0.07705 0.000117 1.002622 0.0 0.081248 3.5e-05 1.077159 0.0 0.08416 2e-05 1.076708 0.0 0.084875 0.079051 3.5e-05 1.078074 0.0 +C C42 1 0.67400768 0.46165329 0.37195608 1 0.119922 0.020577 3.717559 0.014 0.090086 0.00544 3.978695 0.003 0.100304 0.004536 3.995553 0.003 0.0373 0.08185 0.006588 3.969067 0.004 +C C43 1 0.32599413 0.53834287 0.62804881 1 0.12004 0.020582 3.7176 0.014 0.090191 0.005439 3.97873 0.003 0.100409 0.004537 3.995595 0.003 0.037294 0.081972 0.006586 3.969073 0.004 +C C44 1 0.58530916 0.57467458 0.36151689 1 -0.166153 -0.009254 3.737148 -0.013 -0.182236 -0.00256 3.986152 -0.004 -0.190441 -0.002203 4.004343 -0.003 -0.090468 -0.176752 -0.002833 3.974569 -0.005 +C C45 1 0.41468985 0.42532160 0.63849018 1 -0.166364 -0.009261 3.73702 -0.013 -0.182432 -0.00256 3.986057 -0.004 -0.19064 -0.002204 4.004249 -0.003 -0.090524 -0.176949 -0.002833 3.97448 -0.005 +C C46 1 0.48829826 0.61389312 0.28255855 1 0.083277 0.022927 3.795122 0.016 0.096344 0.008333 4.054899 0.005 0.106426 0.005894 4.072657 0.004 0.006019 0.088643 0.011701 4.043603 0.008 +C C47 1 0.51170233 0.38610508 0.71744910 1 0.083428 0.022942 3.794864 0.016 0.096497 0.008331 4.054604 0.005 0.10658 0.005893 4.072361 0.004 0.006042 0.088794 0.0117 4.043309 0.008 +C C48 1 0.48810752 0.53487956 0.21672251 1 -0.180292 -0.009331 3.740346 -0.013 -0.19645 -0.002882 3.984819 -0.005 -0.204412 -0.002484 4.00275 -0.004 -0.097347 -0.191501 -0.003158 3.974329 -0.005 +C C49 1 0.51189547 0.46512169 0.78328086 1 -0.180458 -0.009338 3.74053 -0.013 -0.196599 -0.002882 3.984935 -0.005 -0.204563 -0.002484 4.002861 -0.004 -0.097353 -0.191649 -0.003157 3.974446 -0.005 +C C50 1 0.58012422 0.42216402 0.23379317 1 0.131633 0.022513 3.700653 0.015 0.10449 0.006243 3.953721 0.003 0.115738 0.005171 3.968054 0.003 0.042141 0.095882 0.008168 3.945495 0.004 +C C51 1 0.41987958 0.57783824 0.76620792 1 0.131614 0.022538 3.700732 0.015 0.10454 0.006243 3.953731 0.003 0.115794 0.00517 3.968064 0.003 0.042113 0.095933 0.008168 3.945506 0.004 +C C52 1 0.28267152 0.78201376 0.15387894 1 -0.196865 8.4e-05 3.682146 0.0 -0.235462 9.5e-05 3.932158 0.0 -0.234857 5.3e-05 3.942209 0.0 -0.140335 -0.236104 0.000116 3.925895 0.0 +C C53 1 0.71733308 0.21798238 0.84612292 1 -0.196743 8.9e-05 3.681939 0.0 -0.235387 9.5e-05 3.932041 0.0 -0.234787 5.3e-05 3.942097 0.0 -0.140284 -0.236034 0.000116 3.925789 0.0 +C C54 1 0.20404049 0.67275990 0.18761162 1 0.102643 0.00206 3.76359 0.001 0.122849 0.000541 3.998263 0.0 0.124477 0.000469 4.022729 0.0 -0.012262 0.122535 0.000746 3.981235 0.001 +C C55 1 0.79596083 0.32724037 0.81238647 1 0.102605 0.002065 3.763572 0.001 0.122802 0.000536 3.998313 0.0 0.12443 0.000456 4.022781 0.0 -0.012316 0.122491 0.000746 3.981282 0.001 +C C56 1 0.14523086 0.60566032 0.31221782 1 -0.133438 -0.000625 3.752474 -0.001 -0.151354 -9.5e-05 3.997295 0.0 -0.156876 -0.000106 4.019879 0.0 -0.097281 -0.148049 -0.000135 3.982177 0.0 +C C57 1 0.85477016 0.39434198 0.68778373 1 -0.13344 -0.000621 3.752663 -0.001 -0.151372 -9.5e-05 3.997458 0.0 -0.156894 -0.000104 4.020041 0.0 -0.097243 -0.148065 -0.000135 3.982337 0.0 +C C58 1 0.07418748 0.50463414 0.33920825 1 -0.058644 0.00126 3.741086 0.001 -0.079623 -0.00024 3.980126 0.0 -0.07801 -7.1e-05 3.999906 0.0 -0.083159 -0.080285 -0.000199 3.96684 0.0 +C C59 1 0.92581619 0.49536201 0.66079377 1 -0.058767 0.001268 3.741088 0.001 -0.079668 -0.000236 3.98017 0.0 -0.078056 -6.5e-05 3.99995 0.0 -0.083278 -0.080333 -0.000199 3.966887 0.0 +C C60 1 0.05632118 0.47306931 0.24088198 1 -0.067132 -0.002447 3.776308 -0.003 -0.042806 -0.000968 4.00462 -0.001 -0.051272 -0.000593 4.026893 -0.001 -0.02189 -0.037813 -0.001347 3.990612 -0.002 +C C61 1 0.94368367 0.52692476 0.75912329 1 -0.066971 -0.002446 3.776088 -0.003 -0.04272 -0.000972 4.004478 -0.001 -0.051186 -0.000599 4.026754 -0.001 -0.021847 -0.037727 -0.001347 3.990471 -0.002 +C C62 1 0.11319874 0.54151818 0.11584186 1 -0.063189 0.00192 3.738091 0.001 -0.092564 0.000131 3.994893 0.0 -0.090476 0.000183 4.012564 0.0 -0.084128 -0.093702 -0.000143 3.983079 0.0 +C C63 1 0.88680626 0.45847489 0.88416126 1 -0.06326 0.001926 3.738154 0.001 -0.092592 0.000133 3.994968 0.0 -0.090501 0.000187 4.012646 0.0 -0.084096 -0.093726 -0.000143 3.983146 0.0 +C C64 1 0.18853792 0.63829452 0.09036468 1 -0.132013 -0.0008 3.727422 -0.001 -0.149574 -0.000168 3.977803 0.0 -0.154214 -0.000121 3.997966 0.0 -0.094072 -0.146202 -0.000183 3.964112 0.0 +C C65 1 0.81146680 0.36170058 0.90963932 1 -0.131995 -0.000803 3.727531 -0.001 -0.149568 -0.000166 3.977898 0.0 -0.154209 -0.000118 3.998067 0.0 -0.094035 -0.146186 -0.000183 3.964215 0.0 +C C66 1 0.97232700 0.37332312 0.26675679 1 0.61259 0.012311 3.912472 0.01 0.569192 0.003534 4.208509 0.004 0.604823 0.003556 4.206636 0.003 0.193557 0.544115 0.003244 4.208582 0.004 +C C67 1 0.02767864 0.62667197 0.73324877 1 0.612588 0.012308 3.912572 0.01 0.569196 0.003533 4.208641 0.004 0.604823 0.003555 4.206774 0.003 0.193597 0.544122 0.003242 4.208712 0.004 +C C68 1 0.64581047 0.03381961 0.54949750 1 0.13109 0.015186 3.726238 0.01 0.10296 0.00258 3.982102 0.001 0.113187 0.001985 3.999364 0.001 0.038624 0.09578 0.003044 3.970675 0.002 +C C69 1 0.35418889 0.96618886 0.45049569 1 0.131198 0.015195 3.72604 0.01 0.103006 0.002581 3.981889 0.001 0.11327 0.00199 3.999169 0.001 0.03872 0.095823 0.003045 3.970452 0.002 +C C70 1 0.61404065 0.93033348 0.66819568 1 -0.190485 -0.006848 3.735555 -0.01 -0.204852 -0.001752 3.980198 -0.003 -0.213686 -0.001185 3.997544 -0.002 -0.098213 -0.198941 -0.002265 3.969018 -0.003 +C C71 1 0.38595739 0.06967809 0.33179470 1 -0.190654 -0.006859 3.735562 -0.01 -0.204935 -0.001753 3.980185 -0.003 -0.213762 -0.001187 3.997513 -0.002 -0.098284 -0.199025 -0.002265 3.969008 -0.003 +C C72 1 0.69968544 0.87076038 0.76204420 1 0.091149 0.012848 3.793444 0.009 0.105794 0.001791 4.048239 0.001 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4.029583 0.0 -0.090006 -0.091773 0.000607 3.995788 0.0 +C C89 1 0.33350630 0.03810485 0.85143203 1 -0.069436 0.002426 3.761747 0.002 -0.091483 0.000196 4.009458 0.0 -0.090208 0.000159 4.029381 0.0 -0.090029 -0.091798 0.000607 3.995606 0.0 +C C90 1 0.66543966 0.87613621 0.09173937 1 -0.139388 -0.001241 3.779843 -0.002 -0.159096 -0.000332 4.030018 -0.001 -0.16477 -0.000259 4.053356 0.0 -0.103162 -0.15501 -0.000345 4.014033 -0.001 +C C91 1 0.33455595 0.12386515 0.90826179 1 -0.139377 -0.001214 3.779728 -0.002 -0.15911 -0.000331 4.029851 -0.001 -0.164784 -0.000257 4.053188 0.0 -0.103143 -0.15502 -0.000345 4.01386 -0.001 +C C92 1 0.78021408 0.07497406 0.22985851 1 0.615151 0.012737 3.916391 0.01 0.573023 0.003787 4.21124 0.003 0.610132 0.002992 4.207538 0.002 0.194746 0.546627 0.005184 4.212069 0.005 +C C93 1 0.21978564 0.92502418 0.77014157 1 0.615171 0.012731 3.916317 0.01 0.573073 0.003787 4.21113 0.003 0.610181 0.002995 4.207427 0.002 0.194748 0.546693 0.005183 4.211963 0.005 +S S94 1 0.37871813 0.75554881 0.27551445 1 0.044174 0.005672 2.432292 0.002 0.047738 0.003079 2.765774 0.001 0.040054 0.002162 2.770943 0.001 0.048898 0.05234 0.004693 2.764033 0.002 +S S95 1 0.62128329 0.24445042 0.72448834 1 0.044161 0.005672 2.432186 0.002 0.047743 0.00308 2.765681 0.001 0.040063 0.002162 2.770849 0.001 0.048919 0.052348 0.004692 2.763939 0.002 +S S96 1 0.65581189 0.73772512 0.90787841 1 0.025633 0.000697 2.397048 -0.001 0.029878 -0.000574 2.72018 -0.001 0.021953 -0.000389 2.723618 -0.001 0.03357 0.036014 -0.000699 2.717985 -0.001 +S S97 1 0.34418047 0.26228754 0.09211247 1 0.025762 0.000698 2.396915 -0.001 0.030053 -0.000575 2.7201 -0.001 0.02213 -0.000389 2.723538 -0.001 0.03362 0.036181 -0.000699 2.717899 -0.001 +N N98 1 0.67256110 0.38445784 0.30996219 1 -0.32842 -0.043645 3.336997 -0.071 -0.280021 -0.030854 3.630641 -0.044 -0.307646 -0.02475 3.646266 -0.035 -0.34434 -0.260307 -0.036281 3.620979 -0.052 +N N99 1 0.32744285 0.61554341 0.69003674 1 -0.328444 -0.043654 3.337042 -0.071 -0.280008 -0.030853 3.630626 -0.044 -0.307646 -0.024749 3.646255 -0.035 -0.344271 -0.260297 -0.03628 3.620972 -0.052 +N N100 1 0.75636085 0.08119146 0.51800724 1 -0.340743 -0.042365 3.369376 -0.07 -0.296315 -0.029165 3.668589 -0.042 -0.324641 -0.023724 3.683841 -0.034 -0.349176 -0.276459 -0.03375 3.658868 -0.048 +N N101 1 0.24363823 0.91881906 0.48198598 1 -0.340664 -0.042374 3.369108 -0.07 -0.296305 -0.029166 3.668445 -0.042 -0.324639 -0.023725 3.68368 -0.034 -0.349177 -0.276447 -0.033751 3.658733 -0.048 +O O102 1 0.93893012 0.29207218 0.38478150 1 -0.617281 -0.052795 1.983912 -0.089 -0.584071 -0.03844 2.244441 -0.061 -0.625155 -0.028634 2.236747 -0.047 -0.328574 -0.552003 -0.047917 2.247234 -0.075 +O O103 1 0.06107593 0.70791984 0.61522273 1 -0.617318 -0.052798 1.983902 -0.089 -0.584083 -0.038442 2.244424 -0.061 -0.625177 -0.028637 2.23673 -0.047 -0.32863 -0.552021 -0.047918 2.247229 -0.075 +O O104 1 0.92989712 0.37128990 0.17408526 1 -0.598495 -0.025968 1.961194 -0.049 -0.560937 -0.021977 2.207817 -0.04 -0.594448 -0.016134 2.201483 -0.031 -0.305961 -0.535284 -0.028193 2.210784 -0.049 +O O105 1 0.07010483 0.62870524 0.82591920 1 -0.598522 -0.025961 1.961366 -0.049 -0.560987 -0.021974 2.208051 -0.04 -0.594502 -0.01613 2.20172 -0.031 -0.305964 -0.535322 -0.028189 2.21099 -0.049 +O O106 1 0.88416135 0.08902771 0.25417818 1 -0.593052 -0.051778 1.995203 -0.086 -0.560255 -0.036783 2.257397 -0.058 -0.601995 -0.026235 2.250135 -0.041 -0.316579 -0.526172 -0.048029 2.259473 -0.074 +O O107 1 0.11583916 0.91097154 0.74582219 1 -0.593075 -0.051774 1.995178 -0.086 -0.560261 -0.036781 2.257344 -0.058 -0.602012 -0.026233 2.25008 -0.041 -0.316554 -0.526176 -0.048026 2.259411 -0.074 +O O108 1 0.67797184 0.14138971 0.25667477 1 -0.631255 -0.026563 1.984172 -0.049 -0.594796 -0.022737 2.236107 -0.041 -0.62955 -0.016472 2.227898 -0.031 -0.313995 -0.567342 -0.029718 2.239604 -0.051 +O O109 1 0.32203057 0.85861669 0.74331795 1 -0.63126 -0.026561 1.984053 -0.049 -0.594842 -0.022737 2.236041 -0.041 -0.629599 -0.016473 2.227822 -0.031 -0.314008 -0.567387 -0.029718 2.239536 -0.051 diff --git a/qmof_database/relaxed_structures/qmof-275c155.cif b/qmof_database/relaxed_structures/qmof-275c155.cif new file mode 100644 index 0000000000000000000000000000000000000000..ca53f2c65c1a00b435598ef90428c4a13ae209ad --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-275c155.cif @@ -0,0 +1,433 @@ +# generated using pymatgen +data_CoBH48C45N3Cl2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 17.62582696 +_cell_length_b 17.62682224 +_cell_length_c 18.73708319 +_cell_angle_alpha 61.94067986 +_cell_angle_beta 61.94125770 +_cell_angle_gamma 60.00296326 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CoBH48C45N3Cl2 +_chemical_formula_sum 'Co4 B4 H192 C180 N12 Cl8' +_cell_volume 4233.09048163 +_cell_formula_units_Z 4 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Co Co0 1 0.88223119 0.09643048 0.51067000 1 1.109026 2.490503 0.601074 0.663431 2.757714 2.755289 2.442 +Co Co1 1 0.51072376 0.88216222 0.51071328 1 1.108205 2.490477 0.601221 0.663865 2.757712 2.755002 2.442 +Co Co2 1 0.09642131 0.51066239 0.51066244 1 1.11018 2.490516 0.601087 0.663427 2.757868 2.755221 2.443 +Co Co3 1 0.99435815 0.99427504 0.01711081 1 1.100401 2.496159 0.599746 0.66005 2.759729 2.722429 2.447 +B B4 1 0.60622195 0.39375735 0.99894072 1 1.912859 -7.4e-05 -0.096778 0.414986 -0.000161 3.052222 0.0 +B B5 1 0.00107798 0.60615595 0.99901310 1 1.911776 -7.3e-05 -0.096592 0.415346 -0.000161 3.051442 0.0 +B B6 1 0.39373080 0.00115202 0.99902356 1 1.919066 -7.3e-05 -0.096892 0.414628 -0.000161 3.05215 0.0 +B B7 1 0.49983944 0.49986588 0.50033535 1 1.887998 -0.000387 -0.092099 0.408842 -0.000749 3.041879 0.0 +H H8 1 0.95267204 0.07282643 0.34047874 1 0.110334 0.00237 0.119885 0.088693 0.000784 1.002191 0.001 +H H9 1 0.63406330 0.95260751 0.34051803 1 0.096096 0.002361 0.11995 0.088698 0.000785 1.002157 0.001 +H H10 1 0.07271699 0.63412487 0.34043886 1 0.091373 0.002374 0.119918 0.088789 0.000783 1.002574 0.001 +H H11 1 0.04343840 0.35936397 0.66067837 1 0.102866 0.002615 0.118455 0.084581 0.001098 1.007871 0.002 +H H12 1 0.35951489 0.93635042 0.66072385 1 0.099772 0.002616 0.118353 0.084709 0.001101 1.007988 0.002 +H H13 1 0.93658237 0.04348355 0.66061020 1 0.094834 0.002622 0.118467 0.084601 0.0011 1.007953 0.002 +H H14 1 0.89004762 0.13141162 0.22173763 1 0.131365 0.000932 0.10655 0.115993 0.000344 1.018371 0.0 +H H15 1 0.75677144 0.89002608 0.22173274 1 0.103975 0.00096 0.106677 0.11614 0.000344 1.018404 0.0 +H H16 1 0.13131995 0.75690853 0.22172408 1 0.091348 0.000972 0.106602 0.116131 0.000344 1.018699 0.0 +H H17 1 0.10902173 0.23620704 0.77701244 1 0.098456 0.001005 0.108662 0.120081 0.000379 1.013508 0.0 +H H18 1 0.23630172 0.87762829 0.77704114 1 0.063026 0.001037 0.10866 0.119935 0.000379 1.013786 0.001 +H H19 1 0.87784346 0.10907970 0.77693694 1 0.105164 0.000986 0.108703 0.120253 0.00038 1.012946 0.0 +H H20 1 0.63941755 0.30062793 0.36249177 1 0.110511 0.000973 0.107147 0.116308 0.000399 1.042068 0.0 +H H21 1 0.69746440 0.63937713 0.36251443 1 0.103434 0.000975 0.107137 0.116372 0.000399 1.041808 0.0 +H H22 1 0.30058551 0.69747327 0.36248011 1 0.106441 0.000974 0.107236 0.116453 0.000398 1.042247 0.0 +H H23 1 0.35385060 0.30619157 0.63750876 1 0.096848 0.000977 0.106415 0.116251 0.00043 1.040474 0.0 +H H24 1 0.30614043 0.70246807 0.63747002 1 0.099269 0.000978 0.106443 0.116304 0.000431 1.040438 0.0 +H H25 1 0.70240327 0.35380283 0.63752849 1 0.111103 0.000975 0.106469 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0.63916767 1 -0.039536 -5.2e-05 -0.244074 -0.419379 -7.8e-05 3.982726 0.0 +C C375 1 0.53913194 0.31738009 0.63912369 1 -0.055538 -5.3e-05 -0.244146 -0.419334 -7.8e-05 3.982998 0.0 +C C376 1 0.31730830 0.50428140 0.63912780 1 -0.061634 -5.3e-05 -0.244351 -0.419553 -7.9e-05 3.982629 0.0 +C C377 1 0.41011670 0.59096579 0.50044948 1 -0.591616 -0.000668 -0.01406 -0.25624 -0.00053 3.913585 0.0 +C C378 1 0.49836176 0.41014557 0.50045431 1 -0.602454 -0.000664 -0.014322 -0.256307 -0.000529 3.91389 0.0 +C C379 1 0.59096513 0.49834674 0.50046075 1 -0.613065 -0.000667 -0.014247 -0.256192 -0.000532 3.913099 0.0 +N N380 1 0.83227438 0.14646394 0.41466576 1 -1.242733 0.075329 -0.343531 -0.216587 0.04027 3.68117 0.054 +N N381 1 0.60665253 0.83220738 0.41471333 1 -1.215134 0.075367 -0.343432 -0.216669 0.04027 3.681618 0.054 +N N382 1 0.14636794 0.60664890 0.41463531 1 -1.234821 0.075218 -0.343009 -0.216195 0.040256 3.680519 0.054 +N N383 1 0.15997246 0.39441833 0.58775441 1 -1.231854 0.077669 -0.345197 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0.085 +Cl Cl393 1 0.42106322 0.96753067 0.39888031 1 -0.712061 0.108436 -0.411991 -0.638459 0.05287 0.885958 0.085 +Cl Cl394 1 0.21252767 0.42107247 0.39883708 1 -0.711202 0.108435 -0.412011 -0.638415 0.052877 0.886309 0.085 +Cl Cl395 1 0.02111546 0.58954657 0.60758350 1 -0.659798 0.152888 -0.356778 -0.548858 0.081374 1.055262 0.104 +Cl Cl396 1 0.58968731 0.78166016 0.60756424 1 -0.660003 0.152986 -0.356966 -0.549166 0.081421 1.054977 0.104 +Cl Cl397 1 0.78170016 0.02114514 0.60755365 1 -0.659824 0.152898 -0.356834 -0.548905 0.081399 1.055084 0.104 +Cl Cl398 1 0.94556384 0.94547924 0.16353224 1 -0.646839 0.145723 -0.334182 -0.539076 0.077973 1.102188 0.099 +Cl Cl399 1 0.05039290 0.05042520 0.84886081 1 -0.714287 0.100035 -0.376989 -0.62366 0.049187 0.941938 0.078 diff --git a/qmof_database/relaxed_structures/qmof-27e7e43.cif b/qmof_database/relaxed_structures/qmof-27e7e43.cif new file mode 100644 index 0000000000000000000000000000000000000000..fb7f32f5d40e5ba4a6877e5bd6aac438d6f46f8e --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-27e7e43.cif @@ -0,0 +1,154 @@ +# generated using pymatgen +data_TbH16C27N2O7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.52395071 +_cell_length_b 10.72275414 +_cell_length_c 11.79070000 +_cell_angle_alpha 76.98120502 +_cell_angle_beta 83.06768786 +_cell_angle_gamma 65.94331276 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural TbH16C27N2O7 +_chemical_formula_sum 'Tb2 H32 C54 N4 O14' +_cell_volume 1183.11136334 +_cell_formula_units_Z 2 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Tb Tb0 1 0.98961192 0.25098278 0.09910816 1 0 2.145306 0 1.757265 0 0 1.972555 0 2.26493 0 0 2.025749 0 2.21768 0 2.146607 0 1.529315 1.931505 0 2.303405 0 +Tb Tb1 1 0.01038746 0.74901911 0.90089254 1 0 2.145329 0 1.757188 0 0 1.972594 0 2.264831 0 0 2.025778 0 2.217585 0 2.146615 0 1.52935 1.931549 0 2.303295 0 +H H2 1 0.21156975 0.40618030 0.96659192 1 0 0.083824 0 0.969456 0 0 0.088489 0 1.039031 0 0 0.091572 0 1.035575 0 0.144192 0 0.126624 0.086417 0 1.041178 0 +H H3 1 0.78843222 0.59381743 0.03340850 1 0 0.083825 0 0.96942 0 0 0.088484 0 1.038989 0 0 0.091567 0 1.035533 0 0.144168 0 0.126631 0.086413 0 1.041135 0 +H H4 1 0.46011707 0.36172809 0.92828877 1 0 0.10455 0 0.961597 0 0 0.114491 0 1.020068 0 0 0.117751 0 1.018718 0 0.106837 0 0.107816 0.112268 0 1.020979 0 +H H5 1 0.53988354 0.63827069 0.07171074 1 0 0.104606 0 0.961591 0 0 0.114534 0 1.02007 0 0 0.117794 0 1.01872 0 0.10683 0 0.107833 0.112313 0 1.020979 0 +H H6 1 0.64166232 0.14054045 0.03637173 1 0 0.123099 0 0.942574 0 0 0.132084 0 1.002046 0 0 0.135693 0 0.999124 0 0.122552 0 0.11404 0.129401 0 1.004304 0 +H H7 1 0.35833966 0.85945729 0.96362700 1 0 0.123103 0 0.942591 0 0 0.13208 0 1.002067 0 0 0.135688 0 0.999148 0 0.122512 0 0.114057 0.129397 0 1.004326 0 +H H8 1 0.69260890 0.91537966 0.17390946 1 0 0.118417 0 0.945436 0 0 0.127614 0 1.006156 0 0 0.130782 0 1.004642 0 0.106712 0 0.109205 0.12509 0 1.00773 0 +H H9 1 0.30739171 0.08461912 0.82609004 1 0 0.118445 0 0.945439 0 0 0.127606 0 1.006195 0 0 0.130771 0 1.004691 0 0.106726 0 0.1092 0.125081 0 1.007769 0 +H H10 1 0.60842633 0.75018206 0.31140322 1 0 0.093193 0 0.973886 0 0 0.102235 0 1.039523 0 0 0.103913 0 1.041195 0 0.100426 0 0.099004 0.10128 0 1.037929 0 +H H11 1 0.39157428 0.24981671 0.68859798 1 0 0.093225 0 0.973877 0 0 0.102269 0 1.039508 0 0 0.103945 0 1.04118 0 0.100444 0 0.099019 0.101313 0 1.037915 0 +H H12 1 0.40753130 0.69439295 0.41152263 1 0 0.099213 0 0.92632 0 0 0.114131 0 0.977897 0 0 0.116885 0 0.976384 0 0.106088 0 0.111443 0.112064 0 0.979227 0 +H H13 1 0.59246931 0.30560582 0.58847773 1 0 0.099255 0 0.926302 0 0 0.114174 0 0.977877 0 0 0.116926 0 0.976365 0 0.10618 0 0.11146 0.112106 0 0.979207 0 +H H14 1 0.14884149 0.76999690 0.44523363 1 0 0.109274 0 0.947793 0 0 0.121049 0 1.004438 0 0 0.123856 0 1.00443 0 0.100377 0 0.109726 0.119005 0 1.004627 0 +H H15 1 0.85116007 0.23000187 0.55476662 1 0 0.109287 0 0.947787 0 0 0.121077 0 1.004411 0 0 0.123884 0 1.004403 0 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0.46575392 0.22330656 1 0 0.126417 0 0.946027 0 0 0.136997 0 1.003552 0 0 0.139886 0 1.002844 0 0.116986 0 0.111775 0.13489 0 1.004307 0 +H H23 1 0.74906233 0.53424797 0.77669339 1 0 0.126423 0 0.946029 0 0 0.137008 0 1.00354 0 0 0.139897 0 1.002834 0 0.117001 0 0.111787 0.134901 0 1.004296 0 +H H24 1 0.47535610 0.47913040 0.13967702 1 0 0.100834 0 0.95182 0 0 0.112466 0 1.009235 0 0 0.11586 0 1.006499 0 0.091835 0 0.10878 0.109917 0 1.011403 0 +H H25 1 0.52464410 0.52086942 0.86032317 1 0 0.100826 0 0.951798 0 0 0.112458 0 1.00922 0 0 0.115851 0 1.006486 0 0.091841 0 0.108775 0.109909 0 1.011387 0 +H H26 1 0.23129753 0.49962510 0.46843097 1 0 0.103996 0 0.961706 0 0 0.115635 0 1.020301 0 0 0.118449 0 1.020442 0 0.064797 0 0.102273 0.113569 0 1.020477 0 +H H27 1 0.76870131 0.50037576 0.53157000 1 0 0.103998 0 0.96172 0 0 0.115654 0 1.020299 0 0 0.118469 0 1.020439 0 0.064719 0 0.102274 0.113587 0 1.020476 0 +H H28 1 0.12812571 0.57566736 0.65645439 1 0 0.109681 0 0.960198 0 0 0.117613 0 1.022577 0 0 0.121311 0 1.019457 0 0.136734 0 0.109495 0.114926 0 1.024796 0 +H H29 1 0.87187463 0.42433453 0.34354790 1 0 0.109704 0 0.960192 0 0 0.117624 0 1.022577 0 0 0.12132 0 1.019461 0 0.13678 0 0.109518 0.114939 0 1.024796 0 +H H30 1 0.01609534 0.22221836 0.75939276 1 0 0.100827 0 0.949741 0 0 0.109544 0 1.011865 0 0 0.112491 0 1.009942 0 0.090265 0 0.107769 0.107238 0 1.013595 0 +H H31 1 0.98390445 0.77778249 0.24060725 1 0 0.100857 0 0.949784 0 0 0.109529 0 1.011945 0 0 0.112476 0 1.010024 0 0.090238 0 0.107762 0.107224 0 1.013676 0 +H H32 1 0.11661374 0.14758267 0.56865219 1 0 0.110167 0 0.944971 0 0 0.122598 0 1.001678 0 0 0.126143 0 0.999865 0 0.076504 0 0.107537 0.120049 0 1.003163 0 +H H33 1 0.88338372 0.85241923 0.43134787 1 0 0.110152 0 0.944982 0 0 0.122585 0 1.001689 0 0 0.126131 0 0.999875 0 0.076489 0 0.107528 0.120036 0 1.003173 0 +C C34 1 0.29002308 0.30953818 0.01029240 1 0 0.166641 0 3.674511 0 0 0.135634 0 3.932795 0 0 0.144124 0 3.948318 0 0.539361 0 0.06874 0.130161 0 3.921746 0 +C C35 1 0.70997793 0.69045955 0.98970642 1 0 0.166658 0 3.67455 0 0 0.135678 0 3.932811 0 0 0.144169 0 3.948333 0 0.539444 0 0.06876 0.130204 0 3.921762 0 +C C36 1 0.43199992 0.28392839 0.98937856 1 0 -0.10487 0 3.720005 0 0 -0.117219 0 3.973516 0 0 -0.124246 0 3.994584 0 -0.09318 0 -0.077569 -0.112389 0 3.958904 0 +C C37 1 0.56799974 0.71607038 0.01062020 1 0 -0.104951 0 3.719925 0 0 -0.117303 0 3.973443 0 0 -0.12433 0 3.994509 0 -0.093143 0 -0.077562 -0.112473 0 3.958831 0 +C C38 1 0.53059337 0.16335792 0.04796937 1 0 -0.033683 0 3.646892 0 0 -0.059453 0 3.89614 0 0 -0.056992 0 3.913596 0 0.006379 0 -0.056063 -0.060905 0 3.884251 0 +C C39 1 0.46940601 0.83664398 0.95202963 1 0 -0.033643 0 3.646822 0 0 -0.05943 0 3.896046 0 0 -0.05697 0 3.9135 0 0.006422 0 -0.056073 -0.060881 0 3.884158 0 +C C40 1 0.48592152 0.06787666 0.12721484 1 0 0.028313 0 3.773433 0 0 0.045637 0 4.004046 0 0 0.042813 0 4.028996 0 -0.012633 0 0.002591 0.047317 0 3.987331 0 +C C41 1 0.51408046 0.93212107 0.87278304 1 0 0.028219 0 3.773463 0 0 0.04563 0 4.003969 0 0 0.042808 0 4.028917 0 -0.01243 0 0.002562 0.047307 0 3.987253 0 +C C42 1 0.58167413 0.93949854 0.19001456 1 0 -0.0827 0 3.717626 0 0 -0.107188 0 3.971824 0 0 -0.109479 0 3.994658 0 0.009745 0 -0.077385 -0.10549 0 3.956656 0 +C C43 1 0.41832689 0.06049919 0.80998427 1 0 -0.082644 0 3.717637 0 0 -0.107134 0 3.971816 0 0 -0.109426 0 3.994645 0 0.009373 0 -0.07735 -0.105434 0 3.956646 0 +C C44 1 0.53497715 0.84888562 0.26512055 1 0 -0.11808 0 3.766431 0 0 -0.139582 0 4.0219 0 0 -0.144368 0 4.047222 0 -0.08775 0 -0.090658 -0.136201 0 4.004187 0 +C C45 1 0.46502400 0.15111419 0.73487953 1 0 -0.118159 0 3.766414 0 0 -0.13967 0 4.021883 0 0 -0.144456 0 4.0472 0 -0.087566 0 -0.09069 -0.136288 0 4.004169 0 +C C46 1 0.38891090 0.88144081 0.28493757 1 0 0.025311 0 3.784944 0 0 0.042942 0 4.011973 0 0 0.040508 0 4.036356 0 -0.032263 0 -0.000461 0.044435 0 3.995436 0 +C C47 1 0.61109012 0.11855693 0.71506296 1 0 0.025345 0 3.784868 0 0 0.042988 0 4.011872 0 0 0.04056 0 4.036244 0 -0.032357 0 -0.000447 0.044481 0 3.995335 0 +C C48 1 0.33538544 0.79310485 0.36414625 1 0 -0.042288 0 3.700877 0 0 -0.064234 0 3.943345 0 0 -0.061591 0 3.961518 0 -0.109291 0 -0.060855 -0.066045 0 3.931266 0 +C C49 1 0.66461613 0.20689393 0.63585400 1 0 -0.042323 0 3.700867 0 0 -0.064272 0 3.943324 0 0 -0.06163 0 3.961495 0 -0.109219 0 -0.060849 -0.066083 0 3.931245 0 +C C50 1 0.19306188 0.83418170 0.38250379 1 0 -0.126448 0 3.744516 0 0 -0.139657 0 3.997632 0 0 -0.147004 0 4.019513 0 0.027311 0 -0.085435 -0.134839 0 3.98312 0 +C C51 1 0.80693914 0.16581603 0.61749674 1 0 -0.126497 0 3.744491 0 0 -0.13971 0 3.997609 0 0 -0.147058 0 4.01949 0 0.026313 0 -0.085478 -0.134893 0 3.983097 0 +C C52 1 0.10425683 0.96239305 0.31927967 1 0 0.146195 0 3.714012 0 0 0.116749 0 3.970842 0 0 0.124252 0 3.987806 0 0.47842 0 0.059705 0.111899 0 3.959142 0 +C C53 1 0.89574419 0.03760468 0.68072086 1 0 0.146262 0 3.714 0 0 0.116795 0 3.970854 0 0 0.124298 0 3.98782 0 0.479424 0 0.059744 0.111945 0 3.959155 0 +C C54 1 0.29099219 0.00867992 0.22441445 1 0 0.155773 0 3.730707 0 0 0.150002 0 3.968656 0 0 0.155286 0 3.988085 0 0.476556 0 0.125657 0.14667 0 3.955116 0 +C C55 1 0.70900979 0.99131781 0.77558597 1 0 0.155652 0 3.730723 0 0 0.149897 0 3.968644 0 0 0.155178 0 3.988075 0 0.476483 0 0.125638 0.146566 0 3.955104 0 +C C56 1 0.34043265 0.10217366 0.14269786 1 0 0.143476 0 3.750223 0 0 0.137572 0 3.989588 0 0 0.141892 0 4.010192 0 0.501918 0 0.12319 0.134656 0 3.975586 0 +C C57 1 0.65956837 0.89782407 0.85730266 1 0 0.14356 0 3.750102 0 0 0.137634 0 3.989427 0 0 0.141952 0 4.010035 0 0.501987 0 0.12322 0.13472 0 3.975423 0 +C C58 1 0.92675300 0.00988139 0.02726081 1 0 0.546238 0 3.962901 0 0 0.506955 0 4.256109 0 0 0.536987 0 4.245861 0 1.568273 0 0.208632 0.486586 0 4.262246 0 +C C59 1 0.07324610 0.99011634 0.97273737 1 0 0.546233 0 3.962992 0 0 0.506932 0 4.256217 0 0 0.536972 0 4.24596 0 1.583727 0 0.208668 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0 3.968299 0 0 -0.049363 0 3.985587 0 -0.078992 0 -0.07675 -0.055988 0 3.956497 0 +C C79 1 0.87339660 0.51852791 0.36291321 1 0 -0.030975 0 3.722119 0 0 -0.053433 0 3.968436 0 0 -0.049307 0 3.985719 0 -0.079088 0 -0.076757 -0.05594 0 3.956634 0 +C C80 1 0.06544449 0.40349209 0.71915645 1 0 -0.106238 0 3.751763 0 0 -0.087642 0 3.989355 0 0 -0.098213 0 4.012256 0 0.038475 0 -0.026996 -0.080804 0 3.974136 0 +C C81 1 0.93455475 0.59650772 0.28084468 1 0 -0.106223 0 3.751679 0 0 -0.087678 0 3.989314 0 0 -0.09826 0 4.01222 0 0.038506 0 -0.026993 -0.080845 0 3.974098 0 +C C82 1 0.06155060 0.28318606 0.69427056 1 0 -0.036524 0 3.746901 0 0 -0.059511 0 3.997605 0 0 -0.056039 0 4.016894 0 -0.115049 0 -0.077444 -0.061559 0 3.984682 0 +C C83 1 0.93844973 0.71681583 0.30572834 1 0 -0.036565 0 3.746961 0 0 -0.059493 0 3.997663 0 0 -0.056019 0 4.016957 0 -0.115051 0 -0.077446 -0.061541 0 3.984744 0 +C C84 1 0.11696347 0.24146371 0.58936123 1 0 -0.191738 0 3.754618 0 0 -0.213252 0 4.011447 0 0 -0.220267 0 4.030635 0 0.054972 0 -0.100914 -0.208814 0 3.998573 0 +C C85 1 0.88303536 0.75853715 0.41063805 1 0 -0.191763 0 3.75471 0 0 -0.213303 0 4.011493 0 0 -0.220316 0 4.030682 0 0.054986 0 -0.100939 -0.208862 0 3.998618 0 +C C86 1 0.00892695 0.44659187 0.83275450 1 0 0.728034 0 3.866381 0 0 0.678985 0 4.161266 0 0 0.715576 0 4.148602 0 1.570415 0 0.237307 0.654043 0 4.169218 0 +C C87 1 0.99107353 0.55341211 0.16724311 1 0 0.728114 0 3.865949 0 0 0.67909 0 4.160817 0 0 0.715685 0 4.148151 0 1.570486 0 0.237405 0.654147 0 4.16877 0 +N N88 1 0.24460867 0.22148541 0.08403095 1 0 -0.427042 0 3.240821 0 0 -0.375886 0 3.508683 0 0 -0.391691 0 3.526873 0 -1.236995 0 -0.377145 -0.364634 0 3.49597 0 +N N89 1 0.75539180 0.77851129 0.91597154 1 0 -0.427065 0 3.240852 0 0 -0.375938 0 3.508747 0 0 -0.39174 0 3.526934 0 -1.237108 0 -0.377208 -0.364687 0 3.496034 0 +N N90 1 0.15099762 0.04658341 0.24156739 1 0 -0.429552 0 3.237467 0 0 -0.378129 0 3.503909 0 0 -0.393312 0 3.521626 0 -1.246744 0 -0.377065 -0.367351 0 3.491209 0 +N N91 1 0.84900394 0.95341537 0.75843201 1 0 -0.429508 0 3.237532 0 0 -0.378084 0 3.503972 0 0 -0.393265 0 3.521688 0 -1.246817 0 -0.377067 -0.367307 0 3.491273 0 +O O92 1 0.84789889 0.23796133 0.27319268 1 0 -0.713748 0 1.972325 0 0 -0.667845 0 2.216098 0 0 -0.692872 0 2.205642 0 -1.189268 0 -0.3968 -0.650023 0 2.222464 0 +O O93 1 0.15210117 0.76203640 0.72680710 1 0 -0.713781 0 1.97229 0 0 -0.667882 0 2.216066 0 0 -0.692903 0 2.2056 0 -1.189268 0 -0.396815 -0.650063 0 2.222433 0 +O O94 1 0.73977814 0.38695162 0.11596421 1 0 -0.677743 0 1.94543 0 0 -0.629193 0 2.178903 0 0 -0.653926 0 2.170177 0 -1.170772 0 -0.375192 -0.6115 0 2.184223 0 +O O95 1 0.26022110 0.61304820 0.88403608 1 0 -0.677745 0 1.945422 0 0 -0.629209 0 2.178905 0 0 -0.653943 0 2.17018 0 -1.170756 0 -0.375185 -0.611516 0 2.184224 0 +O O96 1 0.22849179 0.27588668 0.40474425 1 0 -0.301093 0 2.296398 0 0 -0.238393 0 2.522195 0 0 -0.254627 0 2.522567 0 -1.095742 0 -0.158907 -0.226802 0 2.52132 0 +O O97 1 0.77150841 0.72411313 0.59525424 1 0 -0.301038 0 2.296424 0 0 -0.238434 0 2.522262 0 0 -0.254673 0 2.52264 0 -1.095789 0 -0.158874 -0.226834 0 2.521381 0 +O O98 1 0.00895496 0.55986713 0.84843597 1 0 -0.755436 0 2.123799 0 0 -0.704393 0 2.403356 0 0 -0.72952 0 2.389072 0 -1.206347 0 -0.418271 -0.686308 0 2.412497 0 +O O99 1 0.99104374 0.44013164 0.15156205 1 0 -0.755548 0 2.123561 0 0 -0.704507 0 2.40311 0 0 -0.729637 0 2.388825 0 -1.206313 0 -0.418361 -0.686425 0 2.41227 0 +O O100 1 0.96413438 0.36784162 0.90938886 1 0 -0.741872 0 2.021623 0 0 -0.68661 0 2.281938 0 0 -0.711759 0 2.268675 0 -1.202482 0 -0.414084 -0.668514 0 2.290608 0 +O O101 1 0.03586732 0.63215924 0.09061095 1 0 -0.741862 0 2.021627 0 0 -0.686596 0 2.281918 0 0 -0.711733 0 2.268632 0 -1.202555 0 -0.414084 -0.668497 0 2.290587 0 +O O102 1 0.87488534 0.92811480 0.01070112 1 0 -0.65696 0 2.094338 0 0 -0.614905 0 2.344629 0 0 -0.638373 0 2.338287 0 -1.177719 0 -0.365661 -0.598141 0 2.348759 0 +O O103 1 0.12511582 0.07189231 0.98929747 1 0 -0.657019 0 2.094236 0 0 -0.614941 0 2.344492 0 0 -0.638419 0 2.338157 0 -1.177724 0 -0.365726 -0.598173 0 2.34862 0 +O O104 1 0.87050140 0.10699515 0.08427360 1 0 -0.658734 0 2.063979 0 0 -0.608694 0 2.304232 0 0 -0.632452 0 2.296105 0 -1.178258 0 -0.373097 -0.591841 0 2.309529 0 +O O105 1 0.12949375 0.89301508 0.91572330 1 0 -0.65867 0 2.064217 0 0 -0.608626 0 2.30447 0 0 -0.632377 0 2.296337 0 -1.178224 0 -0.373101 -0.591776 0 2.309769 0 diff --git a/qmof_database/relaxed_structures/qmof-2a3833a.cif b/qmof_database/relaxed_structures/qmof-2a3833a.cif new file mode 100644 index 0000000000000000000000000000000000000000..86fc3821e9a27b0e147053432afa41c66ee56fdd --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-2a3833a.cif @@ -0,0 +1,135 @@ +# generated using pymatgen +data_KH5C8(NO3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.11814417 +_cell_length_b 8.06972844 +_cell_length_c 17.09157919 +_cell_angle_alpha 90.00009987 +_cell_angle_beta 89.99997650 +_cell_angle_gamma 90.55649151 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural KH5C8(NO3)2 +_chemical_formula_sum 'K4 H20 C32 N8 O24' +_cell_volume 981.71947647 +_cell_formula_units_Z 4 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +K K0 1 0.54175098 0.31074729 0.70511983 1 0 0.92709 0 0.478151 0 0 0.867264 0 0.68232 0 0 0.885553 0 0.656055 0 0 0.796868 0.853734 0 0.701033 0 +K K1 1 0.95825272 0.68924666 0.20511993 1 0 0.927087 0 0.478178 0 0 0.867272 0 0.682322 0 0 0.885562 0 0.656056 0 0 0.796851 0.853732 0 0.701031 0 +K K2 1 0.45825302 0.68925746 0.29488230 1 0 0.927076 0 0.478165 0 0 0.867255 0 0.682337 0 0 0.885542 0 0.656072 0 0 0.796861 0.853716 0 0.701048 0 +K K3 1 0.04174559 0.31075188 0.79488045 1 0 0.927081 0 0.478177 0 0 0.867259 0 0.682327 0 0 0.885549 0 0.656061 0 0 0.796851 0.853725 0 0.701041 0 +H H4 1 0.78486397 0.11320650 0.97962801 1 0 0.138187 0 0.941869 0 0 0.142287 0 1.009528 0 0 0.146868 0 1.004827 0 0 0.123288 0.138974 0 1.012792 0 +H H5 1 0.71513529 0.88679218 0.47962772 1 0 0.138163 0 0.941813 0 0 0.142288 0 1.009459 0 0 0.146868 0 1.004755 0 0 0.123265 0.138968 0 1.012719 0 +H H6 1 0.21513575 0.88679205 0.02037295 1 0 0.138245 0 0.941822 0 0 0.142325 0 1.009505 0 0 0.146907 0 1.004796 0 0 0.123268 0.139009 0 1.012765 0 +H H7 1 0.28486444 0.11320761 0.52037207 1 0 0.138191 0 0.941874 0 0 0.142295 0 1.009536 0 0 0.146876 0 1.004831 0 0 0.123277 0.13898 0 1.0128 0 +H H8 1 0.09807352 0.32930076 0.97394056 1 0 0.131156 0 0.936856 0 0 0.15249 0 0.998649 0 0 0.154192 0 0.997304 0 0 0.105987 0.151304 0 0.999569 0 +H H9 1 0.40192765 0.67070056 0.47394006 1 0 0.13118 0 0.936849 0 0 0.152519 0 0.998635 0 0 0.15422 0 0.997291 0 0 0.105997 0.151334 0 0.999557 0 +H H10 1 0.90192339 0.67069778 0.02605923 1 0 0.131153 0 0.936879 0 0 0.15249 0 0.998671 0 0 0.154191 0 0.997327 0 0 0.105999 0.151304 0 0.999591 0 +H H11 1 0.59807489 0.32929922 0.52605914 1 0 0.131193 0 0.936894 0 0 0.152529 0 0.998676 0 0 0.154232 0 0.99733 0 0 0.10601 0.151343 0 0.999598 0 +H H12 1 0.26883531 0.46237554 0.93045954 1 0 0.119819 0 0.970068 0 0 0.139656 0 1.02987 0 0 0.141181 0 1.030437 0 0 0.097972 0.138553 0 1.029453 0 +H H13 1 0.23116309 0.53762562 0.43045955 1 0 0.119831 0 0.970083 0 0 0.139673 0 1.029876 0 0 0.141198 0 1.030443 0 0 0.097981 0.138569 0 1.029453 0 +H H14 1 0.73116442 0.53762424 0.06953967 1 0 0.119804 0 0.970074 0 0 0.139645 0 1.029867 0 0 0.141172 0 1.030434 0 0 0.09797 0.138541 0 1.029445 0 +H H15 1 0.76883525 0.46237540 0.56953966 1 0 0.119843 0 0.970054 0 0 0.139686 0 1.029847 0 0 0.141211 0 1.030414 0 0 0.097987 0.138583 0 1.02943 0 +H H16 1 0.17464164 0.50835300 0.02479428 1 0 0.121909 0 0.979497 0 0 0.138125 0 1.047112 0 0 0.139634 0 1.04724 0 0 0.098523 0.136995 0 1.047076 0 +H H17 1 0.32535857 0.49164915 0.52479428 1 0 0.121935 0 0.979498 0 0 0.138153 0 1.04711 0 0 0.139662 0 1.047238 0 0 0.098527 0.137024 0 1.047074 0 +H H18 1 0.82535812 0.49164926 0.97520668 1 0 0.121911 0 0.979634 0 0 0.138141 0 1.047231 0 0 0.139649 0 1.047357 0 0 0.098523 0.137011 0 1.04719 0 +H H19 1 0.67464116 0.50835064 0.47520609 1 0 0.121944 0 0.979552 0 0 0.13816 0 1.047163 0 0 0.139669 0 1.047292 0 0 0.098534 0.137031 0 1.047127 0 +H H20 1 0.52577451 0.18401609 0.20513672 1 0 0.147584 0 0.951028 0 0 0.146646 0 1.023996 0 0 0.151767 0 1.018464 0 0 0.129501 0.143007 0 1.027801 0 +H H21 1 0.97422503 0.81598405 0.70513697 1 0 0.147574 0 0.951041 0 0 0.146633 0 1.02401 0 0 0.151754 0 1.018478 0 0 0.129497 0.142997 0 1.027816 0 +H H22 1 0.47422385 0.81598741 0.79486307 1 0 0.147599 0 0.950953 0 0 0.146666 0 1.023931 0 0 0.151787 0 1.018402 0 0 0.129523 0.143029 0 1.027738 0 +H H23 1 0.02577748 0.18401325 0.29486341 1 0 0.14758 0 0.950962 0 0 0.146683 0 1.023909 0 0 0.151803 0 1.018378 0 0 0.129515 0.143044 0 1.027713 0 +C C24 1 0.52438128 0.24641696 0.97860770 1 0 -0.089303 0 3.635046 0 0 -0.068153 0 3.865766 0 0 -0.079112 0 3.888634 0 0 -0.001836 -0.061521 0 3.8507 0 +C C25 1 0.97561799 0.75358171 0.47860784 1 0 -0.089214 0 3.634982 0 0 -0.068059 0 3.865684 0 0 -0.079018 0 3.888552 0 0 -0.00181 -0.061422 0 3.85061 0 +C C26 1 0.47561703 0.75358035 0.02139209 1 0 -0.089235 0 3.635008 0 0 -0.068084 0 3.865715 0 0 -0.079043 0 3.888584 0 0 -0.001832 -0.06145 0 3.850645 0 +C C27 1 0.02438455 0.24641807 0.52139194 1 0 -0.089295 0 3.635094 0 0 -0.06814 0 3.865821 0 0 -0.0791 0 3.88869 0 0 -0.001867 -0.06151 0 3.850755 0 +C C28 1 0.54091114 0.26954338 0.89021915 1 0 0.661543 0 3.959398 0 0 0.621547 0 4.249151 0 0 0.654836 0 4.242462 0 0 0.183244 0.59899 0 4.252641 0 +C C29 1 0.95908820 0.73045496 0.39021870 1 0 0.661489 0 3.959572 0 0 0.621505 0 4.249299 0 0 0.654794 0 4.242613 0 0 0.183237 0.598943 0 4.252788 0 +C C30 1 0.45908720 0.73045764 0.10978122 1 0 0.661414 0 3.959599 0 0 0.621445 0 4.249307 0 0 0.654734 0 4.242624 0 0 0.183203 0.598886 0 4.252797 0 +C C31 1 0.04091150 0.26954234 0.60978051 1 0 0.661517 0 3.959566 0 0 0.621508 0 4.24933 0 0 0.654798 0 4.242642 0 0 0.183234 0.598952 0 4.252817 0 +C C32 1 0.37325796 0.31021261 0.02291138 1 0 0.156622 0 3.613301 0 0 0.162453 0 3.856867 0 0 0.169243 0 3.877509 0 0 0.032648 0.158124 0 3.842813 0 +C C33 1 0.12674222 0.68978706 0.52291158 1 0 0.156587 0 3.613269 0 0 0.162429 0 3.856834 0 0 0.169217 0 3.877477 0 0 0.032653 0.158102 0 3.842779 0 +C C34 1 0.62674174 0.68978470 0.97708841 1 0 0.156592 0 3.613209 0 0 0.162412 0 3.856792 0 0 0.169201 0 3.877433 0 0 0.03267 0.158085 0 3.842738 0 +C C35 1 0.87326033 0.31021397 0.47708762 1 0 0.156549 0 3.61338 0 0 0.1624 0 3.856921 0 0 0.169189 0 3.877563 0 0 0.032645 0.158072 0 3.842865 0 +C C36 1 0.66965482 0.16023933 0.01482076 1 0 -0.069779 0 3.656458 0 0 -0.110935 0 3.916882 0 0 -0.106074 0 3.932818 0 0 -0.056427 -0.11389 0 3.90704 0 +C C37 1 0.83034351 0.83976011 0.51482222 1 0 -0.069827 0 3.65644 0 0 -0.111017 0 3.916863 0 0 -0.106153 0 3.932796 0 0 -0.056416 -0.113956 0 3.907005 0 +C C38 1 0.33034209 0.83975921 0.98517845 1 0 -0.069893 0 3.656496 0 0 -0.111068 0 3.916899 0 0 -0.106207 0 3.93284 0 0 -0.056441 -0.114013 0 3.907049 0 +C C39 1 0.16965764 0.16024092 0.48517816 1 0 -0.069812 0 3.656485 0 0 -0.110997 0 3.916911 0 0 -0.106135 0 3.932847 0 0 -0.056432 -0.113946 0 3.907069 0 +C C40 1 0.38139125 0.28407548 0.10473704 1 0 0.025189 0 3.613286 0 0 0.019127 0 3.864016 0 0 0.013121 0 3.884791 0 0 0.090601 0.022685 0 3.850135 0 +C C41 1 0.11860884 0.71592325 0.60473727 1 0 0.025236 0 3.613201 0 0 0.019152 0 3.863946 0 0 0.013141 0 3.884727 0 0 0.090594 0.022708 0 3.850068 0 +C C42 1 0.61860706 0.71592307 0.89526275 1 0 0.02518 0 3.613246 0 0 0.019143 0 3.863973 0 0 0.013135 0 3.884752 0 0 0.090575 0.022701 0 3.850091 0 +C C43 1 0.88139510 0.28407654 0.39526194 1 0 0.025205 0 3.613301 0 0 0.019161 0 3.864037 0 0 0.013153 0 3.884808 0 0 0.090595 0.022717 0 3.850156 0 +C C44 1 0.66798202 0.13744521 0.09555407 1 0 0.09269 0 3.70057 0 0 0.081775 0 3.961197 0 0 0.07666 0 3.983014 0 0 0.085801 0.079529 0 3.943713 0 +C C45 1 0.83201762 0.86255330 0.59555438 1 0 0.092749 0 3.700638 0 0 0.081848 0 3.961227 0 0 0.076731 0 3.983042 0 0 0.085806 0.079606 0 3.943741 0 +C C46 1 0.33201490 0.86255458 0.90444630 1 0 0.092689 0 3.700775 0 0 0.081849 0 3.961248 0 0 0.076734 0 3.983067 0 0 0.085861 0.079586 0 3.943763 0 +C C47 1 0.16798352 0.13744649 0.40444599 1 0 0.092766 0 3.700643 0 0 0.081893 0 3.961191 0 0 0.076775 0 3.983007 0 0 0.085861 0.079634 0 3.943717 0 +C C48 1 0.22066578 0.40935090 0.98579496 1 0 -0.360715 0 3.730796 0 0 -0.451146 0 3.978675 0 0 -0.453986 0 3.986508 0 0 -0.248119 -0.448882 0 3.973005 0 +C C49 1 0.27933396 0.59064923 0.48579500 1 0 -0.360797 0 3.730866 0 0 -0.451244 0 3.978741 0 0 -0.454083 0 3.986574 0 0 -0.24816 -0.448979 0 3.973063 0 +C C50 1 0.77933674 0.59064641 0.01420542 1 0 -0.360697 0 3.730866 0 0 -0.451133 0 3.978744 0 0 -0.453972 0 3.986577 0 0 -0.248157 -0.44887 0 3.97307 0 +C C51 1 0.72066579 0.40935179 0.51420479 1 0 -0.3608 0 3.730952 0 0 -0.451249 0 3.978816 0 0 -0.45409 0 3.98665 0 0 -0.248176 -0.448987 0 3.973149 0 +C C52 1 0.52616622 0.20091458 0.14212968 1 0 -0.09238 0 3.660809 0 0 -0.132467 0 3.923254 0 0 -0.12657 0 3.935949 0 0 -0.053063 -0.136214 0 3.915643 0 +C C53 1 0.97383337 0.79908409 0.64212991 1 0 -0.092391 0 3.6608 0 0 -0.132469 0 3.923242 0 0 -0.126569 0 3.935934 0 0 -0.053041 -0.13622 0 3.915641 0 +C C54 1 0.47383069 0.79908397 0.85787070 1 0 -0.092305 0 3.6607 0 0 -0.132458 0 3.923174 0 0 -0.126563 0 3.935871 0 0 -0.053075 -0.136209 0 3.915577 0 +C C55 1 0.02617057 0.20091569 0.35786929 1 0 -0.092354 0 3.660712 0 0 -0.13254 0 3.923216 0 0 -0.126636 0 3.935901 0 0 -0.053107 -0.136286 0 3.91561 0 +N N56 1 0.81972178 0.04577364 0.13271969 1 0 0.474598 0 3.965046 0 0 0.514983 0 4.249967 0 0 0.535827 0 4.25999 0 0 0.040357 0.51946 0 4.214526 0 +N N57 1 0.68027783 0.95422623 0.63272010 1 0 0.474597 0 3.965126 0 0 0.51499 0 4.250017 0 0 0.535832 0 4.260043 0 0 0.040354 0.519452 0 4.214598 0 +N N58 1 0.18027514 0.95422614 0.86728010 1 0 0.474539 0 3.965179 0 0 0.515035 0 4.249909 0 0 0.535879 0 4.259934 0 0 0.040406 0.51956 0 4.214421 0 +N N59 1 0.31972471 0.04577355 0.36727969 1 0 0.474423 0 3.9651 0 0 0.514929 0 4.249837 0 0 0.535771 0 4.259867 0 0 0.040372 0.519425 0 4.214401 0 +N N60 1 0.23386500 0.34690295 0.15674281 1 0 0.526507 0 3.873654 0 0 0.552009 0 4.172155 0 0 0.574325 0 4.179169 0 0 0.052082 0.536947 0 4.1676 0 +N N61 1 0.26613506 0.65309721 0.65674295 1 0 0.526538 0 3.873585 0 0 0.552042 0 4.172093 0 0 0.57436 0 4.179105 0 0 0.052114 0.536982 0 4.167537 0 +N N62 1 0.76613471 0.65309560 0.84325698 1 0 0.526431 0 3.873769 0 0 0.551921 0 4.172292 0 0 0.574238 0 4.179307 0 0 0.052062 0.536861 0 4.167733 0 +N N63 1 0.73386608 0.34690258 0.34325742 1 0 0.526419 0 3.873844 0 0 0.5519 0 4.172367 0 0 0.574216 0 4.179384 0 0 0.052042 0.536839 0 4.167809 0 +O O64 1 0.39168487 0.26048840 0.84986771 1 0 -0.73052 0 1.97932 0 0 -0.685733 0 2.218106 0 0 -0.712121 0 2.211299 0 0 -0.478432 -0.66687 0 2.222372 0 +O O65 1 0.10831500 0.73951247 0.34986791 1 0 -0.730517 0 1.979378 0 0 -0.685739 0 2.218169 0 0 -0.71213 0 2.211364 0 0 -0.478447 -0.666875 0 2.222431 0 +O O66 1 0.60831486 0.73951139 0.15013266 1 0 -0.730434 0 1.979296 0 0 -0.68567 0 2.218086 0 0 -0.712059 0 2.211284 0 0 -0.478408 -0.666804 0 2.22235 0 +O O67 1 0.89168614 0.26048855 0.65013188 1 0 -0.730465 0 1.979319 0 0 -0.685687 0 2.218136 0 0 -0.712074 0 2.21133 0 0 -0.478423 -0.666823 0 2.222401 0 +O O68 1 0.28048715 0.39127593 0.22354472 1 0 -0.38271 0 1.794119 0 0 -0.376765 0 2.030205 0 0 -0.388907 0 2.024654 0 0 -0.143666 -0.368671 0 2.03415 0 +O O69 1 0.21951285 0.60872447 0.72354484 1 0 -0.382754 0 1.79414 0 0 -0.3768 0 2.030207 0 0 -0.388942 0 2.024654 0 0 -0.14368 -0.368701 0 2.034153 0 +O O70 1 0.71951120 0.60872633 0.77645448 1 0 -0.382702 0 1.794101 0 0 -0.376745 0 2.030168 0 0 -0.388885 0 2.024614 0 0 -0.143675 -0.368652 0 2.034122 0 +O O71 1 0.78048544 0.39127160 0.27645436 1 0 -0.382698 0 1.794129 0 0 -0.376736 0 2.0302 0 0 -0.388881 0 2.024652 0 0 -0.143653 -0.368636 0 2.034134 0 +O O72 1 0.70546647 0.29343125 0.86403140 1 0 -0.720039 0 1.949476 0 0 -0.679137 0 2.187545 0 0 -0.704916 0 2.179265 0 0 -0.449417 -0.660299 0 2.192259 0 +O O73 1 0.79453429 0.70656576 0.36403154 1 0 -0.720005 0 1.949556 0 0 -0.67912 0 2.187656 0 0 -0.704883 0 2.179345 0 0 -0.449406 -0.660282 0 2.192367 0 +O O74 1 0.29453049 0.70657225 0.13596781 1 0 -0.720007 0 1.949565 0 0 -0.679109 0 2.187622 0 0 -0.704884 0 2.179338 0 0 -0.449396 -0.660268 0 2.192332 0 +O O75 1 0.20546820 0.29342906 0.63596708 1 0 -0.720015 0 1.94955 0 0 -0.67911 0 2.187637 0 0 -0.704881 0 2.179345 0 0 -0.449385 -0.660271 0 2.19235 0 +O O76 1 0.06998747 0.35128386 0.13179018 1 0 -0.364863 0 1.770711 0 0 -0.339396 0 1.980996 0 0 -0.353118 0 1.979078 0 0 -0.130344 -0.330298 0 1.982649 0 +O O77 1 0.43001263 0.64871745 0.63178971 1 0 -0.364884 0 1.770693 0 0 -0.339404 0 1.980961 0 0 -0.353127 0 1.979042 0 0 -0.130357 -0.330304 0 1.982614 0 +O O78 1 0.93000943 0.64871345 0.86821077 1 0 -0.364835 0 1.770901 0 0 -0.33935 0 1.981164 0 0 -0.353072 0 1.979246 0 0 -0.130313 -0.330249 0 1.982815 0 +O O79 1 0.56999134 0.35128482 0.36821124 1 0 -0.364841 0 1.770913 0 0 -0.339348 0 1.98119 0 0 -0.353069 0 1.979274 0 0 -0.130317 -0.330251 0 1.982842 0 +O O80 1 0.82347317 0.03869678 0.20534083 1 0 -0.354148 0 1.782674 0 0 -0.344958 0 1.995693 0 0 -0.356865 0 1.991253 0 0 -0.137603 -0.343431 0 1.990031 0 +O O81 1 0.67652778 0.96130336 0.70534066 1 0 -0.354147 0 1.782697 0 0 -0.344963 0 1.995709 0 0 -0.356868 0 1.991271 0 0 -0.13761 -0.34343 0 1.990056 0 +O O82 1 0.17652374 0.96130176 0.79465954 1 0 -0.354125 0 1.782694 0 0 -0.344988 0 1.995668 0 0 -0.356895 0 1.991228 0 0 -0.137643 -0.34348 0 1.989993 0 +O O83 1 0.32347756 0.03869518 0.29465913 1 0 -0.354078 0 1.782658 0 0 -0.344947 0 1.995646 0 0 -0.356854 0 1.991209 0 0 -0.137645 -0.343425 0 1.989981 0 +O O84 1 0.93715120 0.97853328 0.08972404 1 0 -0.358443 0 1.789284 0 0 -0.349689 0 2.00594 0 0 -0.361557 0 2.001669 0 0 -0.137952 -0.348247 0 2.000056 0 +O O85 1 0.56284986 0.02146644 0.58972370 1 0 -0.358447 0 1.789343 0 0 -0.349694 0 2.005992 0 0 -0.36157 0 2.001741 0 0 -0.137954 -0.348244 0 2.000112 0 +O O86 1 0.06284713 0.02146651 0.91027575 1 0 -0.358393 0 1.789326 0 0 -0.349707 0 2.005952 0 0 -0.361573 0 2.001677 0 0 -0.137965 -0.34828 0 2.000048 0 +O O87 1 0.43715409 0.97853458 0.41027667 1 0 -0.358341 0 1.789244 0 0 -0.349648 0 2.005879 0 0 -0.361518 0 2.001615 0 0 -0.137942 -0.34821 0 1.999992 0 diff --git a/qmof_database/relaxed_structures/qmof-31d6986.cif b/qmof_database/relaxed_structures/qmof-31d6986.cif new file mode 100644 index 0000000000000000000000000000000000000000..1e1399f898d60122c6711e816e44180c220c30dd --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-31d6986.cif @@ -0,0 +1,155 @@ +# generated using pymatgen +data_CdH9C10I2N5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.35122828 +_cell_length_b 14.30248979 +_cell_length_c 17.51554248 +_cell_angle_alpha 89.99930211 +_cell_angle_beta 89.99696831 +_cell_angle_gamma 107.79562311 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH9C10I2N5 +_chemical_formula_sum 'Cd4 H36 C40 I8 N20' +_cell_volume 1753.48384799 +_cell_formula_units_Z 4 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cd Cd0 1 0.19209611 0.57352837 0.24728293 1 0 0.763126 0 2.153344 0 0 0.600436 0 2.624986 0 0 0.647132 0 2.587751 0 0 0.520962 0.568492 0 2.649465 0 +Cd Cd1 1 0.80790827 0.92646716 0.74728415 1 0 0.763321 0 2.153025 0 0 0.600613 0 2.624715 0 0 0.647312 0 2.587465 0 0 0.520995 0.568658 0 2.649211 0 +Cd Cd2 1 0.80791687 0.42647492 0.75272845 1 0 0.763113 0 2.153389 0 0 0.600403 0 2.62508 0 0 0.647108 0 2.587826 0 0 0.520941 0.568452 0 2.649574 0 +Cd Cd3 1 0.19210211 0.07353313 0.25270554 1 0 0.763325 0 2.153027 0 0 0.600589 0 2.624774 0 0 0.647293 0 2.587517 0 0 0.521002 0.568636 0 2.649269 0 +H H4 1 0.65823762 0.39186285 0.45296743 1 0 0.320655 0 0.843515 0 0 0.315483 0 0.883087 0 0 0.32149 0 0.879747 0 0 0.343764 0.311209 0 0.885585 0 +H H5 1 0.34171520 0.10813404 0.95294344 1 0 0.320635 0 0.843351 0 0 0.315397 0 0.883048 0 0 0.321403 0 0.879706 0 0 0.343857 0.311126 0 0.885551 0 +H H6 1 0.34175675 0.60812517 0.54704566 1 0 0.32075 0 0.843594 0 0 0.315518 0 0.883207 0 0 0.321527 0 0.879865 0 0 0.343928 0.311246 0 0.885704 0 +H H7 1 0.65827544 0.89186810 0.04704909 1 0 0.320605 0 0.843517 0 0 0.315379 0 0.883162 0 0 0.321385 0 0.879822 0 0 0.343878 0.311107 0 0.885658 0 +H H8 1 0.17019928 0.74178756 0.38850308 1 0 0.105897 0 0.957853 0 0 0.116206 0 1.018561 0 0 0.118757 0 1.0175 0 0 0.099168 0.114357 0 1.019398 0 +H H9 1 0.82980223 0.75820243 0.88850914 1 0 0.10604 0 0.957938 0 0 0.116356 0 1.018595 0 0 0.118906 0 1.017538 0 0 0.099203 0.114507 0 1.019432 0 +H H10 1 0.82975985 0.25821440 0.61149174 1 0 0.105919 0 0.957773 0 0 0.116291 0 1.018409 0 0 0.118845 0 1.017348 0 0 0.099198 0.114441 0 1.019246 0 +H H11 1 0.17019558 0.24179721 0.11148910 1 0 0.105865 0 0.957688 0 0 0.116154 0 1.018418 0 0 0.118704 0 1.017361 0 0 0.099115 0.114308 0 1.019251 0 +H H12 1 0.05872746 0.81959213 0.49975938 1 0 0.098063 0 0.964807 0 0 0.106278 0 1.028189 0 0 0.10956 0 1.026488 0 0 0.088992 0.103848 0 1.029584 0 +H H13 1 0.94127703 0.68039704 0.99976951 1 0 0.098094 0 0.96451 0 0 0.106343 0 1.027884 0 0 0.109631 0 1.02618 0 0 0.089024 0.10391 0 1.029278 0 +H H14 1 0.94123691 0.18039937 0.50023145 1 0 0.098114 0 0.964477 0 0 0.106308 0 1.027917 0 0 0.109594 0 1.026215 0 0 0.088944 0.103867 0 1.029319 0 +H H15 1 0.05872478 0.31960567 0.00022817 1 0 0.098133 0 0.964412 0 0 0.106355 0 1.027825 0 0 0.109645 0 1.026119 0 0 0.08901 0.103922 0 1.02922 0 +H H16 1 0.80405952 0.72303381 0.58394299 1 0 0.079699 0 0.981015 0 0 0.089723 0 1.045344 0 0 0.091673 0 1.045396 0 0 0.090209 0.088299 0 1.045375 0 +H H17 1 0.19596277 0.77696364 0.08393937 1 0 0.079782 0 0.980656 0 0 0.089773 0 1.04505 0 0 0.091726 0 1.045101 0 0 0.090203 0.088349 0 1.045074 0 +H H18 1 0.19595111 0.27695719 0.41605411 1 0 0.079764 0 0.980572 0 0 0.08975 0 1.044967 0 0 0.091712 0 1.045016 0 0 0.090185 0.088325 0 1.044992 0 +H H19 1 0.80403855 0.22304119 0.91605545 1 0 0.079766 0 0.980623 0 0 0.08974 0 1.045036 0 0 0.0917 0 1.045083 0 0 0.090159 0.088316 0 1.045061 0 +H H20 1 0.65246969 0.54151895 0.56480788 1 0 0.105031 0 0.971497 0 0 0.108557 0 1.046608 0 0 0.11223 0 1.044296 0 0 0.090121 0.105899 0 1.048351 0 +H H21 1 0.34752099 0.95848529 0.06479019 1 0 0.10486 0 0.971604 0 0 0.108411 0 1.046706 0 0 0.112076 0 1.044389 0 0 0.090089 0.105757 0 1.048439 0 +H H22 1 0.34753359 0.45847740 0.43519893 1 0 0.104939 0 0.971653 0 0 0.108408 0 1.046837 0 0 0.112073 0 1.04452 0 0 0.090103 0.105754 0 1.048572 0 +H H23 1 0.65247335 0.04151918 0.93520748 1 0 0.104908 0 0.971604 0 0 0.108445 0 1.04671 0 0 0.112115 0 1.044396 0 0 0.090103 0.105787 0 1.04845 0 +H H24 1 0.69280225 0.30734880 0.32656835 1 0 0.111665 0 0.908752 0 0 0.127959 0 0.963319 0 0 0.129628 0 0.962084 0 0 0.126185 0.126785 0 0.964125 0 +H H25 1 0.30714620 0.19265070 0.82654133 1 0 0.111691 0 0.908929 0 0 0.127925 0 0.963584 0 0 0.12959 0 0.962354 0 0 0.126125 0.126752 0 0.964389 0 +H H26 1 0.30718767 0.69264830 0.67344360 1 0 0.111719 0 0.908877 0 0 0.12795 0 0.963541 0 0 0.129619 0 0.962304 0 0 0.126186 0.126775 0 0.964354 0 +H H27 1 0.69285436 0.80733907 0.17344093 1 0 0.111749 0 0.908687 0 0 0.128023 0 0.963388 0 0 0.129691 0 0.962156 0 0 0.126167 0.126851 0 0.964192 0 +H H28 1 0.78141993 0.39542523 0.25245781 1 0 0.110424 0 0.938221 0 0 0.117002 0 1.012507 0 0 0.119955 0 1.009453 0 0 0.110904 0.114872 0 1.014643 0 +H H29 1 0.21854368 0.10456782 0.75243951 1 0 0.110383 0 0.938416 0 0 0.116872 0 1.012822 0 0 0.119815 0 1.009768 0 0 0.110884 0.114744 0 1.014956 0 +H H30 1 0.21858056 0.60457097 0.74755186 1 0 0.110428 0 0.938274 0 0 0.116935 0 1.012636 0 0 0.119876 0 1.009594 0 0 0.110915 0.114804 0 1.014776 0 +H H31 1 0.78144348 0.89541268 0.24754960 1 0 0.11042 0 0.938268 0 0 0.117025 0 1.012601 0 0 0.119972 0 1.009552 0 0 0.110924 0.114895 0 1.014734 0 +H H32 1 0.84748858 0.17337252 0.30644124 1 0 0.105953 0 0.955549 0 0 0.111334 0 1.025661 0 0 0.114926 0 1.020579 0 0 0.127035 0.10869 0 1.029246 0 +H H33 1 0.15245466 0.32661798 0.80642134 1 0 0.105832 0 0.955658 0 0 0.111245 0 1.025642 0 0 0.114843 0 1.02056 0 0 0.126969 0.1086 0 1.029227 0 +H H34 1 0.15252538 0.82662652 0.69357128 1 0 0.105992 0 0.955546 0 0 0.111365 0 1.025627 0 0 0.114961 0 1.020541 0 0 0.126966 0.108708 0 1.029218 0 +H H35 1 0.84755209 0.67337354 0.19358376 1 0 0.105815 0 0.955694 0 0 0.111228 0 1.025697 0 0 0.114819 0 1.020625 0 0 0.126977 0.108584 0 1.029285 0 +H H36 1 0.39455425 0.35104587 0.24123756 1 0 0.097566 0 0.921491 0 0 0.108178 0 0.98179 0 0 0.110474 0 0.978804 0 0 0.135303 0.10645 0 0.983947 0 +H H37 1 0.60539282 0.14892019 0.74125280 1 0 0.097305 0 0.92154 0 0 0.107928 0 0.981857 0 0 0.110229 0 0.978876 0 0 0.135197 0.106202 0 0.984012 0 +H H38 1 0.60544564 0.64894888 0.75875726 1 0 0.097334 0 0.921668 0 0 0.107991 0 0.981917 0 0 0.110284 0 0.978939 0 0 0.135237 0.106265 0 0.984074 0 +H H39 1 0.39460873 0.85109181 0.25873916 1 0 0.097302 0 0.921591 0 0 0.107945 0 0.981885 0 0 0.110244 0 0.978907 0 0 0.135224 0.106219 0 0.98404 0 +C C40 1 0.96558588 0.59926388 0.41216300 1 0 0.146167 0 3.812203 0 0 0.145112 0 4.057439 0 0 0.148321 0 4.080862 0 0 0.080524 0.142855 0 4.041781 0 +C C41 1 0.03443818 0.90073518 0.91215121 1 0 0.146626 0 3.811819 0 0 0.145443 0 4.057186 0 0 0.148654 0 4.080609 0 0 0.080598 0.143183 0 4.041533 0 +C C42 1 0.03442872 0.40074664 0.58784210 1 0 0.146318 0 3.812407 0 0 0.145229 0 4.057694 0 0 0.148433 0 4.081115 0 0 0.080607 0.142973 0 4.042033 0 +C C43 1 0.96555861 0.09925869 0.08784532 1 0 0.146406 0 3.812225 0 0 0.145306 0 4.057516 0 0 0.148518 0 4.080941 0 0 0.080621 0.143048 0 4.041859 0 +C C44 1 0.05782680 0.69893960 0.42619056 1 0 -0.13355 0 3.737757 0 0 -0.153164 0 3.985952 0 0 -0.155427 0 4.00629 0 0 -0.097425 -0.151583 0 3.972218 0 +C C45 1 0.94215546 0.80106194 0.92619130 1 0 -0.134094 0 3.737878 0 0 -0.153668 0 3.986095 0 0 -0.155936 0 4.006438 0 0 -0.097503 -0.152093 0 3.972379 0 +C C46 1 0.94215931 0.30107805 0.57380997 1 0 -0.133803 0 3.738039 0 0 -0.153467 0 3.986227 0 0 -0.155732 0 4.006573 0 0 -0.097525 -0.151892 0 3.972501 0 +C C47 1 0.05782616 0.19892829 0.07380809 1 0 -0.133822 0 3.73785 0 0 -0.153411 0 3.98608 0 0 -0.155678 0 4.006425 0 0 -0.097477 -0.151832 0 3.97235 0 +C C48 1 0.99623736 0.74125623 0.48862993 1 0 -0.075963 0 3.776162 0 0 -0.090688 0 4.028688 0 0 -0.093611 0 4.051357 0 0 -0.102616 -0.088677 0 4.013363 0 +C C49 1 0.00378384 0.75874340 0.98862217 1 0 -0.075627 0 3.775501 0 0 -0.090357 0 4.02797 0 0 -0.093279 0 4.050637 0 0 -0.102501 -0.088344 0 4.012633 0 +C C50 1 0.00375060 0.25874935 0.51137231 1 0 -0.075891 0 3.775549 0 0 -0.090587 0 4.028042 0 0 -0.093515 0 4.050724 0 0 -0.102457 -0.08857 0 4.012698 0 +C C51 1 0.99621785 0.24125573 0.01137722 1 0 -0.075745 0 3.775528 0 0 -0.090461 0 4.027995 0 0 -0.093385 0 4.050666 0 0 -0.102482 -0.088446 0 4.01266 0 +C C52 1 0.84952268 0.68550696 0.53695242 1 0 -0.071243 0 3.79392 0 0 -0.091375 0 4.054166 0 0 -0.093194 0 4.077531 0 0 -0.10663 -0.090014 0 4.038144 0 +C C53 1 0.15048925 0.81451346 0.03694826 1 0 -0.071691 0 3.793929 0 0 -0.091852 0 4.054289 0 0 -0.093677 0 4.077663 0 0 -0.106791 -0.090477 0 4.038242 0 +C C54 1 0.15049465 0.31451014 0.46304925 1 0 -0.071451 0 3.793602 0 0 -0.091558 0 4.05387 0 0 -0.093391 0 4.077247 0 0 -0.106694 -0.090183 0 4.037821 0 +C C55 1 0.84951007 0.18548984 0.96304713 1 0 -0.071631 0 3.793807 0 0 -0.091744 0 4.054104 0 0 -0.093577 0 4.077487 0 0 -0.106738 -0.090369 0 4.038057 0 +C C56 1 0.76161538 0.58527979 0.52600143 1 0 -0.165347 0 3.759181 0 0 -0.184856 0 4.020029 0 0 -0.188093 0 4.039559 0 0 -0.108306 -0.182569 0 4.006809 0 +C C57 1 0.23838273 0.91473022 0.02597644 1 0 -0.164912 0 3.759666 0 0 -0.18442 0 4.020473 0 0 -0.187636 0 4.039992 0 0 -0.108234 -0.182136 0 4.007241 0 +C C58 1 0.23839685 0.41473490 0.47401223 1 0 -0.165171 0 3.75947 0 0 -0.184628 0 4.020277 0 0 -0.187847 0 4.0398 0 0 -0.108266 -0.182344 0 4.007047 0 +C C59 1 0.76160101 0.08526513 0.97401952 1 0 -0.165073 0 3.759676 0 0 -0.184576 0 4.020466 0 0 -0.1878 0 4.039994 0 0 -0.108248 -0.182289 0 4.007235 0 +C C60 1 0.82136403 0.54377882 0.46229471 1 0 0.163611 0 3.793573 0 0 0.154589 0 4.043307 0 0 0.158745 0 4.064779 0 0 0.088199 0.151695 0 4.028908 0 +C C61 1 0.17862166 0.95623905 0.96229044 1 0 0.162947 0 3.79367 0 0 0.154017 0 4.043414 0 0 0.158167 0 4.064889 0 0 0.088017 0.151126 0 4.029014 0 +C C62 1 0.17864982 0.45624310 0.53771438 1 0 0.163278 0 3.793867 0 0 0.154271 0 4.043537 0 0 0.15843 0 4.065007 0 0 0.088044 0.151379 0 4.029137 0 +C C63 1 0.82137045 0.04375673 0.03770894 1 0 0.16325 0 3.793867 0 0 0.154259 0 4.043582 0 0 0.158409 0 4.065058 0 0 0.088066 0.15137 0 4.02918 0 +C C64 1 0.85701553 0.45210562 0.36396959 1 0 0.383227 0 3.700042 0 0 0.35167 0 3.985374 0 0 0.369611 0 3.996958 0 0 0.228143 0.34002 0 3.976882 0 +C C65 1 0.14295493 0.04786964 0.86396507 1 0 0.383629 0 3.700512 0 0 0.35204 0 3.985889 0 0 0.369973 0 3.997473 0 0 0.228352 0.340392 0 3.977398 0 +C C66 1 0.14297359 0.54786640 0.63602523 1 0 0.383702 0 3.700989 0 0 0.351943 0 3.986567 0 0 0.369851 0 3.99819 0 0 0.228401 0.340263 0 3.978133 0 +C C67 1 0.85704125 0.95212277 0.13602633 1 0 0.383539 0 3.701046 0 0 0.35211 0 3.986301 0 0 0.370045 0 3.997886 0 0 0.228372 0.340442 0 3.977843 0 +C C68 1 0.81500212 0.36896841 0.30848325 1 0 -0.114625 0 3.659146 0 0 -0.189296 0 3.903254 0 0 -0.187243 0 3.909291 0 0 -0.034215 -0.190368 0 3.89881 0 +C C69 1 0.18498479 0.13101926 0.80847226 1 0 -0.11455 0 3.658615 0 0 -0.189118 0 3.90284 0 0 -0.187047 0 3.90887 0 0 -0.034138 -0.190189 0 3.898393 0 +C C70 1 0.18502602 0.63101204 0.69151443 1 0 -0.114532 0 3.658209 0 0 -0.189068 0 3.902595 0 0 -0.18699 0 3.908634 0 0 -0.034204 -0.190155 0 3.898185 0 +C C71 1 0.81500925 0.86898449 0.19151400 1 0 -0.114638 0 3.658457 0 0 -0.189515 0 3.90296 0 0 -0.187458 0 3.908999 0 0 -0.034304 -0.190576 0 3.898517 0 +C C72 1 0.97052366 0.23552199 0.29261405 1 0 0.188324 0 3.634839 0 0 0.110284 0 3.901138 0 0 0.126033 0 3.910564 0 0 0.16214 0.100343 0 3.894409 0 +C C73 1 0.02939342 0.26446041 0.79260279 1 0 0.188 0 3.635075 0 0 0.110124 0 3.901289 0 0 0.125871 0 3.910728 0 0 0.161938 0.100188 0 3.894548 0 +C C74 1 0.02945448 0.76447308 0.70739390 1 0 0.188004 0 3.635074 0 0 0.110172 0 3.901304 0 0 0.125921 0 3.910749 0 0 0.16212 0.100233 0 3.894577 0 +C C75 1 0.97061096 0.73553528 0.20739717 1 0 0.187859 0 3.635039 0 0 0.110005 0 3.901237 0 0 0.125755 0 3.910673 0 0 0.161865 0.100064 0 3.894502 0 +C C76 1 0.24710894 0.32732916 0.26045487 1 0 0.204525 0 3.701817 0 0 0.146949 0 3.989553 0 0 0.160316 0 4.000736 0 0 0.149392 0.138337 0 3.981613 0 +C C77 1 0.75282969 0.17264236 0.76045794 1 0 0.205028 0 3.701983 0 0 0.147421 0 3.989717 0 0 0.160781 0 4.000921 0 0 0.149488 0.138807 0 3.981768 0 +C C78 1 0.75287916 0.67266355 0.73954852 1 0 0.204954 0 3.701691 0 0 0.147344 0 3.989432 0 0 0.160711 0 4.000632 0 0 0.149496 0.138725 0 3.981509 0 +C C79 1 0.24717042 0.82735955 0.23953517 1 0 0.204887 0 3.702128 0 0 0.147264 0 3.989901 0 0 0.160625 0 4.001103 0 0 0.149437 0.138648 0 3.981954 0 +I I80 1 0.99484476 0.50287463 0.11515101 1 0 -0.49958 0 0.978396 0 0 -0.448797 0 1.253193 0 0 -0.46848 0 1.23193 0 0 -0.288648 -0.434787 0 1.267477 0 +I I81 1 0.00514507 0.99713674 0.61513993 1 0 -0.499651 0 0.978371 0 0 -0.448829 0 1.253148 0 0 -0.468499 0 1.231848 0 0 -0.288679 -0.434817 0 1.267432 0 +I I82 1 0.00517369 0.49712536 0.88485923 1 0 -0.4996 0 0.978481 0 0 -0.448798 0 1.253282 0 0 -0.468477 0 1.232011 0 0 -0.288645 -0.434787 0 1.267572 0 +I I83 1 0.99491773 0.00285478 0.38485775 1 0 -0.499657 0 0.978376 0 0 -0.448846 0 1.25318 0 0 -0.468514 0 1.23188 0 0 -0.288697 -0.434836 0 1.267464 0 +I I84 1 0.54343415 0.63895612 0.31677343 1 0 -0.508894 0 0.994243 0 0 -0.463313 0 1.290148 0 0 -0.481542 0 1.270148 0 0 -0.278088 -0.450444 0 1.303607 0 +I I85 1 0.45658369 0.86100453 0.81680733 1 0 -0.508938 0 0.99412 0 0 -0.463314 0 1.289996 0 0 -0.481554 0 1.270005 0 0 -0.278082 -0.450447 0 1.303456 0 +I I86 1 0.45657911 0.36109082 0.68323738 1 0 -0.508872 0 0.994346 0 0 -0.46328 0 1.290269 0 0 -0.481514 0 1.27027 0 0 -0.278034 -0.450406 0 1.303729 0 +I I87 1 0.54343715 0.13901775 0.18319092 1 0 -0.508944 0 0.994082 0 0 -0.463331 0 1.289994 0 0 -0.481566 0 1.269993 0 0 -0.278087 -0.450463 0 1.303455 0 +N N88 1 0.98240899 0.53976962 0.35152272 1 0 -0.43453 0 3.142926 0 0 -0.374983 0 3.419875 0 0 -0.396056 0 3.434676 0 0 -0.350646 -0.360784 0 3.409527 0 +N N89 1 0.01759316 0.96024004 0.85152491 1 0 -0.43481 0 3.14373 0 0 -0.375204 0 3.420746 0 0 -0.396277 0 3.435558 0 0 -0.350783 -0.361009 0 3.410402 0 +N N90 1 0.01761520 0.46024425 0.64847381 1 0 -0.43451 0 3.143854 0 0 -0.374907 0 3.420895 0 0 -0.395963 0 3.435712 0 0 -0.350742 -0.360706 0 3.410563 0 +N N91 1 0.98240575 0.03975895 0.14846991 1 0 -0.434582 0 3.143831 0 0 -0.37505 0 3.420775 0 0 -0.396108 0 3.435546 0 0 -0.350694 -0.360847 0 3.410433 0 +N N92 1 0.75863189 0.45071236 0.43039629 1 0 -0.379249 0 3.361857 0 0 -0.328109 0 3.596312 0 0 -0.344793 0 3.607525 0 0 -0.372195 -0.316892 0 3.588557 0 +N N93 1 0.24135095 0.04929385 0.93038039 1 0 -0.378923 0 3.36135 0 0 -0.32777 0 3.595871 0 0 -0.344447 0 3.607082 0 0 -0.372231 -0.316558 0 3.588123 0 +N N94 1 0.24137332 0.54929196 0.56961338 1 0 -0.379229 0 3.362215 0 0 -0.327923 0 3.596702 0 0 -0.344604 0 3.607927 0 0 -0.372327 -0.316699 0 3.588964 0 +N N95 1 0.75864606 0.95070718 0.06961558 1 0 -0.379023 0 3.362037 0 0 -0.327857 0 3.596485 0 0 -0.344534 0 3.607697 0 0 -0.372311 -0.316639 0 3.588743 0 +N N96 1 0.97431863 0.32997483 0.29595051 1 0 0.059653 0 3.546104 0 0 0.179047 0 3.72335 0 0 0.168054 0 3.748779 0 0 -0.131337 0.184881 0 3.708465 0 +N N97 1 0.02562687 0.17000463 0.79593412 1 0 0.059762 0 3.545281 0 0 0.179037 0 3.722597 0 0 0.168035 0 3.748031 0 0 -0.131244 0.184852 0 3.707751 0 +N N98 1 0.02567743 0.67001400 0.70406487 1 0 0.059594 0 3.545643 0 0 0.178685 0 3.72318 0 0 0.16768 0 3.748613 0 0 -0.13137 0.184601 0 3.708149 0 +N N99 1 0.97436882 0.82998990 0.20405327 1 0 0.05978 0 3.54514 0 0 0.179054 0 3.722562 0 0 0.168053 0 3.747999 0 0 -0.131203 0.184868 0 3.707716 0 +N N100 1 0.14992130 0.38961905 0.27562500 1 0 -0.272029 0 3.020662 0 0 -0.244423 0 3.289188 0 0 -0.257432 0 3.305823 0 0 -0.222754 -0.235463 0 3.277817 0 +N N101 1 0.85001744 0.11035419 0.77562372 1 0 -0.272383 0 3.020677 0 0 -0.244735 0 3.289325 0 0 -0.257748 0 3.305962 0 0 -0.222836 -0.235766 0 3.277949 0 +N N102 1 0.85006341 0.61037205 0.72438181 1 0 -0.272226 0 3.020519 0 0 -0.244468 0 3.289125 0 0 -0.257482 0 3.305765 0 0 -0.222859 -0.235525 0 3.277763 0 +N N103 1 0.14998256 0.88964413 0.22435797 1 0 -0.272264 0 3.020771 0 0 -0.244574 0 3.289366 0 0 -0.257587 0 3.306006 0 0 -0.222778 -0.235605 0 3.27799 0 +N N104 1 0.14158913 0.23163826 0.27027646 1 0 -0.388633 0 3.204132 0 0 -0.319835 0 3.494455 0 0 -0.341083 0 3.507865 0 0 -0.348179 -0.305486 0 3.484733 0 +N N105 1 0.85831948 0.26833646 0.77027091 1 0 -0.388345 0 3.204366 0 0 -0.319626 0 3.494731 0 0 -0.340866 0 3.508128 0 0 -0.347921 -0.305278 0 3.485009 0 +N N106 1 0.85837955 0.76835704 0.72973092 1 0 -0.388613 0 3.204179 0 0 -0.319922 0 3.494634 0 0 -0.34114 0 3.507959 0 0 -0.348109 -0.305563 0 3.484881 0 +N N107 1 0.14169199 0.73166317 0.22973361 1 0 -0.388213 0 3.204158 0 0 -0.319494 0 3.494494 0 0 -0.340729 0 3.507886 0 0 -0.347935 -0.305145 0 3.48477 0 diff --git a/qmof_database/relaxed_structures/qmof-324b117.cif b/qmof_database/relaxed_structures/qmof-324b117.cif new file mode 100644 index 0000000000000000000000000000000000000000..88ca13154bedbd3736a00800036bf2bfbde5eb50 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-324b117.cif @@ -0,0 +1,92 @@ +# generated using pymatgen +data_H20PbC18(NO2)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.26947920 +_cell_length_b 5.27445378 +_cell_length_c 16.55863392 +_cell_angle_alpha 102.41845250 +_cell_angle_beta 101.46148318 +_cell_angle_gamma 73.55364842 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural H20PbC18(NO2)2 +_chemical_formula_sum 'H20 Pb1 C18 N2 O4' +_cell_volume 426.37487310 +_cell_formula_units_Z 1 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +H H0 1 0.13126283 0.59171437 0.11885103 1 0 0.3028 0 0.91051 0 0 0.287382 0 0.978418 0 0 0.295448 0 0.971715 0 0 0.289449 0.281621 0 0.983173 0 +H H1 1 0.47092861 0.01030002 0.88094743 1 0 0.302478 0 0.911012 0 0 0.287285 0 0.978818 0 0 0.295377 0 0.972077 0 0 0.289009 0.281494 0 0.983626 0 +H H2 1 0.13615630 0.90220227 0.16309258 1 0 0.28951 0 0.921317 0 0 0.279748 0 0.977209 0 0 0.286033 0 0.973584 0 0 0.289287 0.275283 0 0.979754 0 +H H3 1 0.73678202 0.96992868 0.83666757 1 0 0.29053 0 0.919903 0 0 0.281032 0 0.975675 0 0 0.287324 0 0.972053 0 0 0.28952 0.276566 0 0.978215 0 +H H4 1 0.66239936 0.68655592 0.10031777 1 0 0.070136 0 0.923283 0 0 0.085619 0 0.980672 0 0 0.087177 0 0.980175 0 0 0.115413 0.084474 0 0.981179 0 +H H5 1 0.58427394 0.56084686 0.89973448 1 0 0.070292 0 0.922658 0 0 0.085911 0 0.980574 0 0 0.087533 0 0.97997 0 0 0.115188 0.084703 0 0.981158 0 +H H6 1 0.56324138 0.83811506 0.24476128 1 0 0.087788 0 0.968017 0 0 0.101538 0 1.036526 0 0 0.103005 0 1.03609 0 0 0.094415 0.1004 0 1.036958 0 +H H7 1 0.59058588 0.31461386 0.75535843 1 0 0.088418 0 0.967892 0 0 0.10249 0 1.035926 0 0 0.103936 0 1.035525 0 0 0.094574 0.101419 0 1.036262 0 +H H8 1 0.85656208 0.57509100 0.23335685 1 0 0.091698 0 0.940803 0 0 0.107149 0 1.003192 0 0 0.108611 0 1.003127 0 0 0.094929 0.106067 0 1.003277 0 +H H9 1 0.33849664 0.61880249 0.76653527 1 0 0.092636 0 0.940302 0 0 0.1081 0 1.002524 0 0 0.109517 0 1.002541 0 0 0.095433 0.107053 0 1.002561 0 +H H10 1 0.28009624 0.62325611 0.30658477 1 0 0.092009 0 0.973578 0 0 0.103803 0 1.035466 0 0 0.106732 0 1.034174 0 0 0.09829 0.101678 0 1.036538 0 +H H11 1 0.31262104 0.96826336 0.69408099 1 0 0.092014 0 0.971934 0 0 0.102716 0 1.035276 0 0 0.105568 0 1.03405 0 0 0.097816 0.100669 0 1.036268 0 +H H12 1 0.55243261 0.89061961 0.41269597 1 0 0.078192 0 0.983057 0 0 0.089552 0 1.045096 0 0 0.091718 0 1.04468 0 0 0.095772 0.087995 0 1.045482 0 +H H13 1 0.47102291 0.13442052 0.58784302 1 0 0.078591 0 0.982305 0 0 0.090574 0 1.043633 0 0 0.092708 0 1.04336 0 0 0.096087 0.089026 0 1.043932 0 +H H14 1 0.35574006 0.37195311 0.46405992 1 0 0.087862 0 0.944589 0 0 0.103059 0 0.997706 0 0 0.105578 0 0.997266 0 0 0.100958 0.10127 0 0.998076 0 +H H15 1 0.90046066 0.88676544 0.53621275 1 0 0.087013 0 0.944705 0 0 0.101982 0 0.998248 0 0 0.104422 0 0.997806 0 0 0.100878 0.100229 0 0.998599 0 +H H16 1 0.88337868 0.58092466 0.41133952 1 0 0.073709 0 0.989057 0 0 0.085336 0 1.051496 0 0 0.087418 0 1.051137 0 0 0.093973 0.083831 0 1.051797 0 +H H17 1 0.16310877 0.46719189 0.58804634 1 0 0.075463 0 0.987802 0 0 0.086449 0 1.051009 0 0 0.088621 0 1.050557 0 0 0.094494 0.084922 0 1.051344 0 +H H18 1 0.61239066 0.31337064 0.30533442 1 0 0.093573 0 0.977836 0 0 0.103197 0 1.042103 0 0 0.105931 0 1.041387 0 0 0.097337 0.101232 0 1.042749 0 +H H19 1 0.00420253 0.30209846 0.69413661 1 0 0.093811 0 0.97726 0 0 0.104073 0 1.040758 0 0 0.106846 0 1.039937 0 0 0.097357 0.102082 0 1.041449 0 +Pb Pb20 1 0.02120815 0.02084805 0.99991531 1 0 1.200158 0 1.489068 0 0 1.018068 0 1.888357 0 0 1.070088 0 1.851166 0 0 0.60669 0.979753 0 1.91571 0 +C C21 1 0.57677979 0.11165762 0.12502014 1 0 0.607564 0 3.904129 0 0 0.558602 0 4.210984 0 0 0.590326 0 4.207475 0 0 0.204525 0.537166 0 4.212314 0 +C C22 1 0.98484635 0.44995977 0.87495010 1 0 0.605944 0 3.908662 0 0 0.557301 0 4.215504 0 0 0.589011 0 4.212005 0 0 0.203686 0.53586 0 4.216825 0 +C C23 1 0.75921744 0.83645654 0.14253404 1 0 0.06773 0 3.61904 0 0 0.051258 0 3.858623 0 0 0.05044 0 3.873322 0 0 0.002047 0.05164 0 3.848485 0 +C C24 1 0.69168694 0.61433286 0.85743163 1 0 0.069747 0 3.617989 0 0 0.052052 0 3.859286 0 0 0.051292 0 3.873935 0 0 0.002437 0.052437 0 3.84915 0 +C C25 1 0.76973952 0.78979883 0.23205800 1 0 -0.199485 0 3.688098 0 0 -0.249307 0 3.93466 0 0 -0.250224 0 3.946136 0 0 -0.163951 -0.248429 0 3.926743 0 +C C26 1 0.55475696 0.53370368 0.76794749 1 0 -0.202138 0 3.68971 0 0 -0.252415 0 3.936294 0 0 -0.253388 0 3.947884 0 0 -0.164906 -0.251535 0 3.928299 0 +C C27 1 0.92910047 0.95110518 0.29810983 1 0 0.091913 0 3.756565 0 0 0.115179 0 3.989887 0 0 0.115153 0 4.014584 0 0 -0.016459 0.115135 0 3.973124 0 +C C28 1 0.64915613 0.62617482 0.70191661 1 0 0.091692 0 3.757512 0 0 0.116477 0 3.988551 0 0 0.116495 0 4.013196 0 0 -0.016575 0.116397 0 3.971855 0 +C C29 1 0.19430926 0.83428512 0.32947151 1 0 -0.137579 0 3.755323 0 0 -0.155614 0 3.99796 0 0 -0.158682 0 4.018962 0 0 -0.0968 -0.153476 0 3.98369 0 +C C30 1 0.50027742 0.85983055 0.67087353 1 0 -0.136995 0 3.756482 0 0 -0.154638 0 3.999092 0 0 -0.157649 0 4.02009 0 0 -0.09655 -0.152566 0 3.984836 0 +C C31 1 0.34621831 0.98353979 0.38938847 1 0 -0.068213 0 3.800014 0 0 -0.080706 0 4.048661 0 0 -0.082398 0 4.071058 0 0 -0.095291 -0.079448 0 4.033294 0 +C C32 1 0.58815573 0.95183753 0.61101432 1 0 -0.06908 0 3.799645 0 0 -0.082015 0 4.048202 0 0 -0.083715 0 4.07053 0 0 -0.095404 -0.080745 0 4.032888 0 +C C33 1 0.23554746 0.25306205 0.41870574 1 0 -0.085924 0 3.79268 0 0 -0.101237 0 4.043704 0 0 -0.103793 0 4.065371 0 0 -0.096031 -0.099456 0 4.028859 0 +C C34 1 0.82779287 0.81175733 0.58142626 1 0 -0.083501 0 3.790348 0 0 -0.098683 0 4.041615 0 0 -0.101167 0 4.063353 0 0 -0.095498 -0.096906 0 4.026678 0 +C C35 1 0.97071372 0.37078174 0.38853973 1 0 -0.066544 0 3.799989 0 0 -0.079633 0 4.048595 0 0 -0.081341 0 4.071379 0 0 -0.094275 -0.078329 0 4.032991 0 +C C36 1 0.97644549 0.57716335 0.61123512 1 0 -0.069157 0 3.799837 0 0 -0.082137 0 4.048741 0 0 -0.083896 0 4.071452 0 0 -0.094742 -0.080833 0 4.033177 0 +C C37 1 0.81888731 0.22154999 0.32890545 1 0 -0.127129 0 3.732784 0 0 -0.143944 0 3.974035 0 0 -0.147462 0 3.996172 0 0 -0.095596 -0.141542 0 3.959024 0 +C C38 1 0.88819891 0.48495083 0.67085008 1 0 -0.128449 0 3.732989 0 0 -0.145887 0 3.973583 0 0 -0.149396 0 3.995688 0 0 -0.096503 -0.143484 0 3.958604 0 +N N39 1 0.02620232 0.78929322 0.11919094 1 0 -0.65328 0 3.060128 0 0 -0.594343 0 3.28242 0 0 -0.61527 0 3.283852 0 0 -0.592619 -0.579449 0 3.281094 0 +N N40 1 0.66831378 0.90476828 0.88064290 1 0 -0.654956 0 3.058533 0 0 -0.596392 0 3.280464 0 0 -0.617402 0 3.281917 0 0 -0.59219 -0.581436 0 3.27911 0 +O O41 1 0.64318765 0.23022373 0.07536625 1 0 -0.653892 0 2.005286 0 0 -0.585949 0 2.253673 0 0 -0.615091 0 2.246323 0 0 -0.309688 -0.565237 0 2.257807 0 +O O42 1 0.15388528 0.56668943 0.92451710 1 0 -0.652732 0 2.005853 0 0 -0.58455 0 2.253791 0 0 -0.613694 0 2.246442 0 0 -0.309369 -0.563826 0 2.257922 0 +O O43 1 0.36050579 0.19846032 0.15545513 1 0 -0.64216 0 1.941142 0 0 -0.589314 0 2.170907 0 0 -0.613929 0 2.163395 0 0 -0.318818 -0.571916 0 2.175414 0 +O O44 1 0.04097571 0.20303901 0.84456820 1 0 -0.642055 0 1.944436 0 0 -0.589166 0 2.174155 0 0 -0.613812 0 2.166657 0 0 -0.318297 -0.57179 0 2.17876 0 diff --git a/qmof_database/relaxed_structures/qmof-33386bb.cif b/qmof_database/relaxed_structures/qmof-33386bb.cif new file mode 100644 index 0000000000000000000000000000000000000000..c57be34698bb6e19fdb8d4300daefdd248b7756b --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-33386bb.cif @@ -0,0 +1,97 @@ +# generated using pymatgen +data_CuH10C6(BrN4)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.83463914 +_cell_length_b 7.79221938 +_cell_length_c 11.07428953 +_cell_angle_alpha 98.30959266 +_cell_angle_beta 89.99980579 +_cell_angle_gamma 90.00042050 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH10C6(BrN4)2 +_chemical_formula_sum 'Cu2 H20 C12 Br4 N16' +_cell_volume 583.59174187 +_cell_formula_units_Z 2 +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 + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cu Cu0 1 0.00000293 0.00000260 0.00000116 1 0.669589 -0.534292 1.936527 -0.385 0.665789 -0.663394 2.317783 -0.514 0.764933 -0.766917 2.235181 -0.613 0.548499 0.61491 -0.586995 2.366882 -0.448 +Cu Cu1 1 0.49999625 0.49998371 0.99999599 1 0.66964 0.534298 1.936532 0.385 0.665758 0.663388 2.317794 0.514 0.764947 0.766932 2.2352 0.613 0.548505 0.614924 0.586998 2.366868 0.448 +H H2 1 0.45150500 0.99934466 0.11446275 1 0.127095 5.9e-05 0.963832 0.0 0.13488 -4.6e-05 1.029818 0.0 0.13949 -4.2e-05 1.023437 0.0 0.128545 0.131618 -5.9e-05 1.03396 0.0 +H H3 1 0.95149516 0.50066420 0.88554167 1 0.127111 -6.3e-05 0.963722 0.0 0.134911 4.6e-05 1.029696 0.0 0.139521 4.2e-05 1.023314 0.0 0.128563 0.131645 5.9e-05 1.033839 0.0 +H H4 1 0.54849467 0.00066429 0.88554722 1 0.12703 6.4e-05 0.963747 0.0 0.134849 -4.7e-05 1.029724 0.0 0.13946 -4.2e-05 1.02334 0.0 0.128557 0.131581 -5.9e-05 1.033867 0.0 +H H5 1 0.04847963 0.49930829 0.11444668 1 0.126864 -5.9e-05 0.963552 0.0 0.134727 4.7e-05 1.029538 0.0 0.139339 4.2e-05 1.023163 0.0 0.128466 0.13146 6e-05 1.033681 0.0 +H H6 1 0.53306598 0.26739886 0.41869194 1 0.086246 -7.5e-05 0.920658 0.0 0.097262 -6.9e-05 0.990602 0.0 0.098289 -6e-05 0.989526 0.0 0.114836 0.096515 -6.9e-05 0.991259 0.0 +H H7 1 0.03309031 0.23261119 0.58131016 1 0.086305 7.5e-05 0.920569 0.0 0.097321 7e-05 0.990578 0.0 0.09835 6e-05 0.9895 0.0 0.114886 0.096572 6.9e-05 0.991237 0.0 +H H8 1 0.46692930 0.73261002 0.58130899 1 0.086228 -7.5e-05 0.920627 0.0 0.097256 -7e-05 0.990622 0.0 0.098285 -6e-05 0.989546 0.0 0.114858 0.096511 -6.9e-05 0.991279 0.0 +H H9 1 0.96692985 0.76738732 0.41869066 1 0.086256 7.7e-05 0.92064 0.0 0.097275 7e-05 0.990652 0.0 0.098303 6e-05 0.989575 0.0 0.114869 0.096525 6.9e-05 0.991312 0.0 +H H10 1 0.66210300 0.13572117 0.29975619 1 0.094683 0.000546 0.956533 0.0 0.103545 0.000465 1.032417 0.0 0.106085 0.000371 1.029625 0.0 0.105598 0.101665 0.000509 1.034351 0.0 +H H11 1 0.16211373 0.36429814 0.70024836 1 0.094686 -0.000547 0.956487 0.0 0.10358 -0.000465 1.032397 0.0 0.10612 -0.000371 1.029603 0.0 0.105582 0.101699 -0.000509 1.034335 0.0 +H H12 1 0.33788643 0.86427733 0.70024373 1 0.094618 0.000544 0.956421 0.0 0.10354 0.000465 1.032307 0.0 0.106083 0.000371 1.029508 0.0 0.105597 0.101662 0.000509 1.034241 0.0 +H H13 1 0.83788156 0.63571466 0.29975747 1 0.09459 -0.000545 0.95649 0.0 0.103502 -0.000465 1.032408 0.0 0.106042 -0.000371 1.029615 0.0 0.105579 0.101623 -0.00051 1.034346 0.0 +H H14 1 0.72115304 0.03466259 0.49370955 1 0.072934 -8e-06 0.952523 0.0 0.084588 5e-06 1.02539 0.0 0.08558 4e-06 1.024873 0.0 0.092717 0.083876 -3e-06 1.025757 0.0 +H H15 1 0.22116795 0.46534308 0.50628723 1 0.072905 4e-06 0.952502 0.0 0.084598 -6e-06 1.025372 0.0 0.085591 -4e-06 1.024856 0.0 0.092721 0.083882 3e-06 1.025731 0.0 +H H16 1 0.27883785 0.96534110 0.50629087 1 0.072942 -5e-06 0.952462 0.0 0.08459 5e-06 1.02534 0.0 0.08558 4e-06 1.02482 0.0 0.092715 0.083883 -3e-06 1.025709 0.0 +H H17 1 0.77885367 0.53465675 0.49371553 1 0.072942 6e-06 0.952549 0.0 0.084617 -6e-06 1.025398 0.0 0.085612 -4e-06 1.024883 0.0 0.09274 0.083906 3e-06 1.025766 0.0 +H H18 1 0.59414368 0.87351501 0.39607720 1 0.077016 -5.4e-05 0.958053 0.0 0.091712 -7e-05 1.026364 0.0 0.0924 -5.3e-05 1.027027 0.0 0.092491 0.09112 -8.3e-05 1.025976 0.0 +H H19 1 0.09415892 0.62649616 0.60391281 1 0.076896 4.9e-05 0.958127 0.0 0.091666 7e-05 1.026417 0.0 0.092354 5.3e-05 1.027082 0.0 0.092492 0.091067 8.3e-05 1.026027 0.0 +H H20 1 0.40584721 0.12648739 0.60392310 1 0.07692 -5.2e-05 0.958185 0.0 0.091639 -7.1e-05 1.026477 0.0 0.092324 -5.3e-05 1.027137 0.0 0.092491 0.091051 -8.3e-05 1.026087 0.0 +H H21 1 0.90585392 0.37350618 0.39608116 1 0.076894 5.2e-05 0.958145 0.0 0.09161 7e-05 1.026457 0.0 0.092301 5.3e-05 1.027122 0.0 0.092464 0.091018 8.3e-05 1.026069 0.0 +C C22 1 0.33521987 0.04484050 0.17788828 1 0.175489 0.002454 3.586518 0.002 0.100038 -0.000149 3.844074 0.0 0.116103 0.000692 3.85445 0.001 0.175567 0.090406 -0.000756 3.837028 -0.001 +C C23 1 0.83520972 0.45516517 0.82210918 1 0.175507 -0.002449 3.586575 -0.002 0.100046 0.000149 3.844144 0.0 0.116114 -0.000694 3.854524 -0.001 0.175542 0.090424 0.000755 3.837091 0.001 +C C24 1 0.66479004 0.95516060 0.82211190 1 0.17575 0.002449 3.586825 0.002 0.100222 -0.000149 3.844352 0.0 0.116286 0.000692 3.85473 0.001 0.175626 0.090605 -0.000756 3.837289 -0.001 +C C25 1 0.16480897 0.54482694 0.17790095 1 0.176184 -0.002459 3.587232 -0.002 0.100554 0.000153 3.844846 0.0 0.116607 -0.000687 3.855242 -0.001 0.175923 0.090931 0.000758 3.837775 0.001 +C C26 1 0.54325967 0.13677811 0.36646447 1 -0.014045 -0.000217 3.600952 0.0 -0.087344 -6.6e-05 3.855676 0.0 -0.083424 -8.5e-05 3.864781 0.0 -0.049392 -0.089431 -0.000106 3.848988 0.0 +C C27 1 0.04327223 0.36323336 0.63353775 1 -0.014043 0.000214 3.600726 0.0 -0.087457 6.5e-05 3.855661 0.0 -0.083541 8.5e-05 3.86477 0.0 -0.049428 -0.089555 0.000105 3.848978 0.0 +C C28 1 0.45673268 0.86322429 0.63353583 1 -0.013733 -0.00021 3.600452 0.0 -0.087244 -6.6e-05 3.855393 0.0 -0.08333 -8.5e-05 3.864491 0.0 -0.049378 -0.089334 -0.000106 3.848725 0.0 +C C29 1 0.95673329 0.63677164 0.36646461 1 -0.013701 0.000209 3.600322 0.0 -0.087206 6.6e-05 3.855336 0.0 -0.083286 8.5e-05 3.864443 0.0 -0.04935 -0.089291 0.000105 3.84866 0.0 +C C30 1 0.57832481 0.00188329 0.45099723 1 -0.13453 1.4e-05 3.696731 0.0 -0.179245 2.5e-05 3.966563 0.0 -0.181331 1e-05 3.981433 0.0 -0.16957 -0.177654 2.6e-05 3.956208 0.0 +C C31 1 0.07833662 0.49812596 0.54900199 1 -0.134476 6e-06 3.69651 0.0 -0.179265 -2.6e-05 3.966432 0.0 -0.181345 -1e-05 3.981316 0.0 -0.169656 -0.177657 -2.5e-05 3.956048 0.0 +C C32 1 0.42166754 0.99812432 0.54900719 1 -0.134598 -3e-06 3.696767 0.0 -0.179247 2.5e-05 3.96653 0.0 -0.181309 1.1e-05 3.981383 0.0 -0.169675 -0.177677 2.6e-05 3.956197 0.0 +C C33 1 0.92167915 0.50187252 0.45099521 1 -0.134571 -4e-06 3.696741 0.0 -0.179285 -2.5e-05 3.966767 0.0 -0.181341 -9e-06 3.981581 0.0 -0.169627 -0.177712 -2.5e-05 3.956412 0.0 +Br Br34 1 0.77547080 0.80336880 0.08947558 1 -0.481216 -0.165542 1.053307 -0.162 -0.508004 -0.116235 1.386517 -0.118 -0.549749 -0.09398 1.360368 -0.097 -0.256286 -0.484088 -0.124553 1.404545 -0.124 +Br Br35 1 0.27546396 0.69664088 0.91055546 1 -0.4812 0.165531 1.053284 0.162 -0.508025 0.116231 1.386594 0.118 -0.549778 0.093968 1.360447 0.097 -0.256269 -0.484043 0.124546 1.404492 0.124 +Br Br36 1 0.22455813 0.19664281 0.91054278 1 -0.481248 -0.165489 1.05334 -0.162 -0.508064 -0.1162 1.386634 -0.118 -0.549807 -0.093949 1.360483 -0.097 -0.25628 -0.48411 -0.124516 1.404598 -0.124 +Br Br37 1 0.72454449 0.30335644 0.08945789 1 -0.481283 0.165498 1.053464 0.162 -0.508071 0.116207 1.386712 0.118 -0.549821 0.093949 1.360566 0.097 -0.256289 -0.484123 0.12452 1.404679 0.124 +N N38 1 0.14348926 0.04732462 0.15661512 1 -0.251189 -0.051895 3.308615 -0.066 -0.202196 -0.043789 3.624563 -0.058 -0.233082 -0.039446 3.642879 -0.055 -0.258139 -0.186041 -0.044658 3.615075 -0.058 +N N39 1 0.64348337 0.45267884 0.84337799 1 -0.251143 0.051887 3.308738 0.066 -0.202167 0.043784 3.624675 0.058 -0.233065 0.039438 3.643012 0.055 -0.258131 -0.186023 0.044653 3.615196 0.058 +N N40 1 0.85650456 0.95268165 0.84338466 1 -0.251393 -0.051885 3.308991 -0.066 -0.202361 -0.043777 3.62494 -0.058 -0.233246 -0.039433 3.643253 -0.055 -0.258183 -0.186206 -0.044646 3.615447 -0.058 +N N41 1 0.35649143 0.54729367 0.15661217 1 -0.251537 0.051893 3.309267 0.066 -0.202329 0.043783 3.625095 0.058 -0.233225 0.039436 3.643432 0.055 -0.258198 -0.18618 0.044656 3.615595 0.058 +N N42 1 0.05411049 0.11224315 0.26307911 1 -0.034338 0.003846 2.928818 0.004 -0.028617 0.002031 3.229532 0.002 -0.022593 0.002129 3.239301 0.002 -0.071003 -0.031973 0.001819 3.223436 0.001 +N N43 1 0.55411532 0.38776312 0.73690632 1 -0.034462 -0.003848 2.929067 -0.004 -0.028722 -0.00203 3.229745 -0.002 -0.022694 -0.002126 3.239518 -0.002 -0.071041 -0.032084 -0.001817 3.223662 -0.001 +N N44 1 0.94588333 0.88776314 0.73692247 1 -0.034294 0.003846 2.928881 0.004 -0.02857 0.002032 3.229587 0.002 -0.022547 0.002128 3.239356 0.002 -0.070994 -0.031935 0.001818 3.2235 0.001 +N N45 1 0.44587850 0.61222487 0.26307541 1 -0.034463 -0.003851 2.928883 -0.004 -0.028792 -0.002032 3.229565 -0.002 -0.022762 -0.00213 3.239335 -0.002 -0.071151 -0.032151 -0.001821 3.223483 -0.001 +N N46 1 0.18496430 0.14989282 0.34755533 1 -0.095485 -0.003718 2.859646 -0.004 -0.10215 -0.003008 3.136999 -0.004 -0.101462 -0.002194 3.145843 -0.003 -0.064247 -0.102046 -0.003539 3.130727 -0.004 +N N47 1 0.68497686 0.35011886 0.65243489 1 -0.095492 0.00371 2.859992 0.004 -0.102143 0.00301 3.137323 0.004 -0.101461 0.002195 3.146178 0.003 -0.064285 -0.102039 0.003538 3.131058 0.004 +N N48 1 0.81502513 0.85011089 0.65244691 1 -0.095545 -0.00371 2.859427 -0.004 -0.102272 -0.003008 3.136815 -0.004 -0.101586 -0.002194 3.14566 -0.003 -0.064333 -0.102166 -0.003538 3.130552 -0.004 +N N49 1 0.31501257 0.64988730 0.34755133 1 -0.095589 0.003714 2.859428 0.004 -0.10227 0.003007 3.136838 0.004 -0.101592 0.002193 3.145699 0.003 -0.06431 -0.10217 0.003538 3.130577 0.004 +N N50 1 0.36206813 0.10796099 0.29590662 1 0.042644 -0.001308 3.493552 -0.001 0.162761 -0.000787 3.678368 -0.001 0.151338 -0.000852 3.700026 -0.001 -0.115343 0.168676 -0.000722 3.666054 -0.001 +N N51 1 0.86207608 0.39204886 0.70408939 1 0.042629 0.001317 3.493749 0.001 0.162787 0.000787 3.6786 0.001 0.151363 0.000852 3.70026 0.001 -0.115239 0.168692 0.000721 3.666302 0.001 +N N52 1 0.63792423 0.89204665 0.70410142 1 0.042486 -0.001315 3.4935 -0.001 0.162745 -0.000788 3.678297 -0.001 0.15132 -0.000853 3.699956 -0.001 -0.115263 0.168656 -0.000721 3.665988 -0.001 +N N53 1 0.13792359 0.60794165 0.29588447 1 0.042492 0.001314 3.493769 0.001 0.162678 0.000787 3.678723 0.001 0.151256 0.000852 3.700378 0.001 -0.115371 0.168586 0.00072 3.666405 0.001 diff --git a/qmof_database/relaxed_structures/qmof-340b60d.cif b/qmof_database/relaxed_structures/qmof-340b60d.cif new file mode 100644 index 0000000000000000000000000000000000000000..ed0ec29ea1ece6f893d4c67b33510bbfe388776d --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-340b60d.cif @@ -0,0 +1,88 @@ +# generated using pymatgen +data_AlH15(C9O4)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.03237807 +_cell_length_b 16.00279962 +_cell_length_c 16.00511162 +_cell_angle_alpha 119.81287803 +_cell_angle_beta 90.54689445 +_cell_angle_gamma 90.55505873 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AlH15(C9O4)3 +_chemical_formula_sum 'Al1 H15 C27 O12' +_cell_volume 895.94731772 +_cell_formula_units_Z 1 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Al Al0 1 0.00006893 0.50134033 0.49859846 1 2.503474 0 0.429317 1.590906 0 2.566574 0 +H H1 1 0.49996387 0.92335873 0.07652973 1 0.059954 0 0.104268 0.105562 0 1.014096 0 +H H2 1 0.50968488 0.65488431 0.07680600 1 0.074916 0 0.103766 0.104517 0 1.016652 0 +H H3 1 0.49007462 0.92300854 0.34490969 1 0.077943 0 0.103999 0.104884 0 1.016668 0 +H H4 1 0.79955085 0.05795493 0.16902682 1 0.06338 0 0.110072 0.133454 0 0.99066 0 +H H5 1 0.16603142 0.05227404 0.38388125 1 0.056191 0 0.11036 0.133283 0 0.989786 0 +H H6 1 0.20031039 0.83087429 0.94196178 1 0.063791 0 0.11015 0.133584 0 0.990642 0 +H H7 1 0.83392045 0.61599428 0.94758275 1 0.057148 0 0.110383 0.133459 0 0.98969 0 +H H8 1 0.80729633 0.61345920 0.16740607 1 0.083353 0 0.110935 0.13655 0 0.98984 0 +H H9 1 0.19237871 0.83243806 0.38635079 1 0.085979 0 0.110989 0.136282 0 0.989887 0 +H H10 1 0.01939022 0.29346189 0.49636855 1 0.622012 0 0.311437 0.350104 0 0.939157 0 +H H11 1 0.96331975 0.29712552 0.30162647 1 0.602595 0 0.308504 0.346725 0 0.952785 0 +H H12 1 0.03683594 0.69833717 0.70280631 1 0.602275 0 0.308553 0.346748 0 0.952529 0 +H H13 1 0.98074345 0.50357156 0.70642760 1 0.620929 0 0.31121 0.34958 0 0.939389 0 +H H14 1 0.84627622 0.48654261 0.29204344 1 0.65347 0 0.317503 0.359808 0 0.940375 0 +H H15 1 0.15385517 0.70790439 0.51337719 1 0.657939 0 0.317556 0.360173 0 0.939866 0 +C C16 1 0.51083054 0.57424402 0.64986584 1 1.525053 0 0.281508 0.698805 0 4.038202 0 +C C17 1 0.50007492 0.57563226 0.42431356 1 1.388174 0 0.253815 0.650262 0 4.05753 0 +C C18 1 0.48930206 0.35006010 0.42570308 1 1.527507 0 0.281212 0.698564 0 4.038516 0 +C C19 1 0.51139867 0.78313898 0.06463290 1 0.066733 0 -0.003787 0.079854 0 4.009163 0 +C C20 1 0.49991880 0.88396567 0.11590500 1 -0.152412 0 -0.081072 -0.165109 0 3.908958 0 +C C21 1 0.48844694 0.93523507 0.21671826 1 0.065211 0 -0.003524 0.08003 0 4.009652 0 +C C22 1 0.48757851 0.88370778 0.26637868 1 -0.058957 0 -0.083751 -0.170042 0 3.916762 0 +C C23 1 0.49978000 0.78281110 0.21699643 1 -0.02662 0 -0.006347 0.073155 0 4.010366 0 +C C24 1 0.51209718 0.73343518 0.11612563 1 -0.060806 0 -0.083512 -0.16972 0 3.915783 0 +C C25 1 0.66233780 0.19402649 0.28588038 1 0.472652 0 0.083411 0.32785 0 4.089181 0 +C C26 1 0.65324282 0.09385918 0.23403912 1 0.109502 0 -0.105713 -0.266275 0 3.94881 0 +C C27 1 0.48362112 0.04167539 0.26982608 1 -0.009667 0 -0.001897 0.109593 0 4.037871 0 +C C28 1 0.31234559 0.09072765 0.35648643 1 0.104227 0 -0.105525 -0.263694 0 3.942599 0 +C C29 1 0.30405908 0.19096214 0.40626411 1 0.491655 0 0.084188 0.326647 0 4.090253 0 +C C30 1 0.48449917 0.24325646 0.37196751 1 -0.063447 0 -0.057093 -0.352771 0 4.027441 0 +C C31 1 0.34678047 0.76589042 0.90604974 1 0.109974 0 -0.105742 -0.266693 0 3.947873 0 +C C32 1 0.33774062 0.71406371 0.80589540 1 0.471726 0 0.083456 0.328219 0 4.088712 0 +C C33 1 0.51561750 0.62798287 0.75666292 1 -0.061782 0 -0.057252 -0.352749 0 4.027339 0 +C C34 1 0.69606730 0.59366613 0.80892204 1 0.587027 0 0.08464 0.327029 0 4.090057 0 +C C35 1 0.68768839 0.64341728 0.90914725 1 0.00764 0 -0.105516 -0.263768 0 3.941739 0 +C C36 1 0.51636935 0.73008256 0.95821634 1 -0.012452 0 -0.002028 0.109376 0 4.036868 0 +C C37 1 0.66622426 0.64197796 0.23338497 1 0.059558 0 -0.113262 -0.291146 0 3.945507 0 +C C38 1 0.67510048 0.59228813 0.28395568 1 0.470275 0 0.101807 0.359581 0 4.04693 0 +C C39 1 0.49996918 0.62734051 0.37256041 1 0.067152 0 -0.053889 -0.353642 0 3.991387 0 +C C40 1 0.32476552 0.71593253 0.40757906 1 0.470917 0 0.101696 0.35949 0 4.046999 0 +C C41 1 0.33345776 0.76646804 0.35785935 1 0.058156 0 -0.113139 -0.290248 0 3.945808 0 +C C42 1 0.49978394 0.72954609 0.27029684 1 -0.039612 0 0.011339 0.139705 0 4.026696 0 +O O43 1 0.25177189 0.39327748 0.40962273 1 -1.257599 0 -0.229094 -0.596754 0 2.374707 0 +O O44 1 0.27002409 0.51517854 0.60610390 1 -1.258569 0 -0.230557 -0.596054 0 2.361212 0 +O O45 1 0.27498700 0.59323200 0.48893005 1 -1.279631 0 -0.252776 -0.636234 0 2.39326 0 +O O46 1 0.73009956 0.39382698 0.48475000 1 -1.258048 0 -0.230559 -0.596089 0 2.361529 0 +O O47 1 0.72523320 0.51103760 0.40673197 1 -1.280489 0 -0.252736 -0.636008 0 2.392526 0 +O O48 1 0.74838257 0.59031971 0.60665186 1 -1.256853 0 -0.229133 -0.596867 0 2.374715 0 +O O49 1 0.12498595 0.23530073 0.48915241 1 -1.146488 0 -0.360212 -0.44218 0 2.238858 0 +O O50 1 0.84001714 0.24225375 0.24981836 1 -1.127453 0 -0.366604 -0.450723 0 2.238211 0 +O O51 1 0.16003229 0.75013642 0.75770532 1 -1.126682 0 -0.366658 -0.450792 0 2.238249 0 +O O52 1 0.87514162 0.51077750 0.76458855 1 -1.145878 0 -0.360297 -0.441986 0 2.239229 0 +O O53 1 0.84682503 0.50970014 0.24519717 1 -1.15549 0 -0.342185 -0.421845 0 2.251793 0 +O O54 1 0.15318111 0.75472812 0.49018569 1 -1.159553 0 -0.342211 -0.422391 0 2.251131 0 diff --git a/qmof_database/relaxed_structures/qmof-38fda8a.cif b/qmof_database/relaxed_structures/qmof-38fda8a.cif new file mode 100644 index 0000000000000000000000000000000000000000..6137812f67335e52b036a448d3ad0f84ba99516a --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-38fda8a.cif @@ -0,0 +1,149 @@ +# generated using pymatgen +data_ZnH26C23(NO3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.66826975 +_cell_length_b 10.90732892 +_cell_length_c 17.00581831 +_cell_angle_alpha 88.41208521 +_cell_angle_beta 99.39429185 +_cell_angle_gamma 96.19287606 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH26C23(NO3)2 +_chemical_formula_sum 'Zn2 H52 C46 N4 O12' +_cell_volume 1758.87867623 +_cell_formula_units_Z 2 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.33471185 0.48284265 0.48285872 1 1.292133 0 0.684671 0.835329 0 2.388652 0 +Zn Zn1 1 0.64126574 0.51833981 0.51873134 1 1.297539 0 0.681141 0.837523 0 2.399789 0 +H H2 1 0.35677923 0.39457776 0.09602534 1 0.096715 0 0.105154 0.107915 0 1.017084 0 +H H3 1 0.17801845 0.04380246 0.65617985 1 -0.010706 0 0.078159 0.103238 0 1.009909 0 +H H4 1 0.04814583 0.13756874 0.60852705 1 0.064525 0 0.077057 0.114062 0 1.056263 0 +H H5 1 0.15533156 0.22601067 0.74316764 1 0.00397 0 0.079159 0.061427 0 0.997922 0 +H H6 1 0.19839259 0.32766067 0.66600277 1 0.013032 0 0.07976 0.071966 0 1.016592 0 +H H7 1 0.42875931 0.23109119 0.67319088 1 0.03616 0 0.09117 0.095895 0 1.000593 0 +H H8 1 0.38926232 0.14756470 0.75769789 1 0.009513 0 0.092403 0.089625 0 0.996705 0 +H H9 1 0.74815422 0.92628421 0.39940005 1 0.032857 0 0.079464 0.106734 0 1.019129 0 +H H10 1 0.80196754 0.98909714 0.31036917 1 0.039034 0 0.081482 0.10576 0 1.024501 0 +H H11 1 0.65332302 0.03914199 0.34434888 1 0.061677 0 0.083682 0.112487 0 1.0079 0 +H H12 1 0.57582202 0.89147501 0.23018191 1 0.01347 0 0.086235 0.074254 0 0.981173 0 +H H13 1 0.61326600 0.62739668 0.90519688 1 0.085952 0 0.105188 0.107441 0 1.025387 0 +H H14 1 0.51974948 0.82976533 0.31772171 1 0.034441 0 0.086703 0.083189 0 0.986352 0 +H H15 1 0.72377570 0.70472360 0.34325718 1 0.078933 0 0.087487 0.097619 0 1.03234 0 +H H16 1 0.78784508 0.76926565 0.25824963 1 0.007554 0 0.089093 0.085713 0 1.015281 0 +H H17 1 0.37879850 0.04774431 0.02112504 1 0.02175 0 0.085567 0.112172 0 0.999351 0 +H H18 1 0.33931768 0.97331734 0.92740368 1 0.015573 0 0.081994 0.105388 0 1.005182 0 +H H19 1 0.50445532 0.96142851 0.98893506 1 0.041026 0 0.085254 0.113022 0 1.008577 0 +H H20 1 0.53474914 0.11481458 0.87849956 1 0.018275 0 0.084805 0.071087 0 0.987073 0 +H H21 1 0.57117758 0.18965716 0.97130162 1 0.016186 0 0.087387 0.076711 0 0.980617 0 +H H22 1 0.33199159 0.25828238 0.95172506 1 0.031536 0 0.091984 0.087411 0 1.014252 0 +H H23 1 0.28737832 0.18052375 0.85961385 1 0.023999 0 0.090375 0.087635 0 1.006285 0 +H H24 1 0.33756821 0.40726521 0.24134834 1 0.083862 0 0.101746 0.105699 0 1.008123 0 +H H25 1 0.90251617 0.78415200 0.00711280 1 0.014181 0 0.081286 0.104541 0 1.007362 0 +H H26 1 0.97320965 0.85350058 0.10039971 1 0.013377 0 0.083358 0.108314 0 1.003503 0 +H H27 1 0.04957356 0.72682629 0.06807405 1 0.020113 0 0.08773 0.115345 0 1.000093 0 +H H28 1 0.89845634 0.65525613 0.17084468 1 0.016546 0 0.085892 0.074781 0 0.983209 0 +H H29 1 0.82736439 0.58759974 0.07794776 1 0.019812 0 0.086575 0.07606 0 0.984577 0 +H H30 1 0.65822847 0.74504064 0.04978987 1 0.037486 0 0.091329 0.081933 0 1.024698 0 +H H31 1 0.72577650 0.81607353 0.14237712 1 0.013272 0 0.091299 0.089632 0 1.002528 0 +H H32 1 0.78727171 0.26475596 0.65481897 1 0.61598 0 0.347814 0.390514 0 0.839636 0 +H H33 1 0.03779332 0.79526099 0.43663206 1 0.61685 0 0.341147 0.377147 0 0.860651 0 +H H34 1 0.78351409 0.78849789 0.70294331 1 0.029667 0 0.084946 0.112015 0 1.014945 0 +H H35 1 0.62607766 0.62511054 0.75874911 1 0.058976 0 0.100008 0.10316 0 1.008437 0 +H H36 1 0.96106388 0.80635796 0.75245647 1 0.036229 0 0.086345 0.111713 0 0.998994 0 +H H37 1 0.89643840 0.92303517 0.68602285 1 0.061667 0 0.087346 0.114914 0 1.008748 0 +H H38 1 0.04041390 0.80030324 0.61525194 1 0.044834 0 0.088393 0.082291 0 0.992556 0 +H H39 1 0.86109644 0.77280520 0.57179748 1 0.01785 0 0.086875 0.080643 0 1.009374 0 +H H40 1 0.83960488 0.57993421 0.65940316 1 0.112495 0 0.102111 0.122383 0 1.02011 0 +H H41 1 0.02431250 0.60406872 0.69188324 1 0.037452 0 0.102834 0.110438 0 0.962642 0 +H H42 1 0.99984120 0.19998545 0.24422986 1 0.025909 0 0.08593 0.111945 0 0.999159 0 +H H43 1 0.17520712 0.20307058 0.29611155 1 0.03017 0 0.086204 0.114453 0 1.005139 0 +H H44 1 0.05097754 0.07362328 0.30614386 1 0.016833 0 0.085268 0.110995 0 1.016216 0 +H H45 1 0.08786034 0.20979043 0.42735138 1 0.059826 0 0.09209 0.089846 0 1.000145 0 +H H46 1 0.69075323 0.91218353 0.56752584 1 0.109282 0 0.112867 0.118426 0 1.021535 0 +H H47 1 0.91239797 0.20340311 0.37826354 1 0.021613 0 0.090395 0.083524 0 0.990926 0 +H H48 1 0.96329975 0.40533564 0.31183987 1 0.046255 0 0.104573 0.11192 0 0.959308 0 +H H49 1 0.14492316 0.40923286 0.35094828 1 0.084826 0 0.105599 0.122604 0 1.008705 0 +H H50 1 0.26292845 0.08642205 0.42843246 1 0.120415 0 0.113775 0.118373 0 1.022047 0 +H H51 1 0.19261017 0.57026929 0.59944837 1 0.150379 0 0.131547 0.119113 0 0.986693 0 +H H52 1 0.78573027 0.41991955 0.40781178 1 0.167283 0 0.133714 0.121981 0 0.977886 0 +H H53 1 0.21698042 0.15008000 0.57983920 1 0.037437 0 0.079403 0.112696 0 1.033027 0 +C C54 1 0.46691213 0.26304179 0.48177426 1 1.587211 0 0.216136 0.58447 0 4.192081 0 +C C55 1 0.87801356 0.45369038 0.45021527 1 0.47957 0 0.070078 0.030213 0 3.840674 0 +C C56 1 0.49197097 0.54567706 0.35082534 1 1.560791 0 0.223401 0.609401 0 4.139789 0 +C C57 1 0.50965375 0.45692843 0.65388475 1 1.54447 0 0.221888 0.610456 0 4.160648 0 +C C58 1 0.50313141 0.55634548 0.26407782 1 -0.013778 0 -0.013984 -0.077996 0 3.923066 0 +C C59 1 0.50526991 0.44690736 0.74135919 1 -0.04143 0 -0.014799 -0.072782 0 3.952098 0 +C C60 1 0.60051097 0.64234802 0.23242550 1 -0.00468 0 0.001459 0.062463 0 3.875194 0 +C C61 1 0.43840781 0.34286843 0.77590045 1 0.081621 0 -0.002999 0.050902 0 3.898596 0 +C C62 1 0.60647031 0.63866766 0.15005047 1 -0.013552 0 0.004344 0.019088 0 3.854749 0 +C C63 1 0.43604208 0.34209526 0.85882036 1 -0.044248 0 0.005784 0.026172 0 3.855186 0 +C C64 1 0.52123519 0.54532121 0.10282794 1 0.359457 0 0.086284 0.11592 0 4.040945 0 +C C65 1 0.48489738 0.73569916 0.51778739 1 1.574376 0 0.218059 0.591358 0 4.18554 0 +C C66 1 0.49722046 0.44746745 0.90374220 1 0.374762 0 0.081411 0.108152 0 4.030811 0 +C C67 1 0.42326656 0.46235167 0.13503758 1 -0.085242 0 -0.093817 -0.155399 0 4.025634 0 +C C68 1 0.56556612 0.54947961 0.86797016 1 -0.054891 0 -0.093605 -0.151405 0 4.023647 0 +C C69 1 0.41336202 0.46962684 0.21475499 1 -0.017763 0 -0.091021 -0.093377 0 4.032822 0 +C C70 1 0.57151852 0.54802671 0.78751299 1 -0.034971 0 -0.09566 -0.105356 0 4.042987 0 +C C71 1 0.59608871 0.07900825 0.52894376 1 -0.00716 0 0.002582 -0.029886 0 3.943339 0 +C C72 1 0.35741551 0.91957438 0.46687754 1 -0.021919 0 0.003615 -0.024336 0 3.920596 0 +C C73 1 0.37320561 0.23422315 0.72447210 1 -0.001855 0 -0.163139 -0.195416 0 3.956834 0 +C C74 1 0.21492562 0.23642966 0.69291410 1 0.01763 0 -0.170061 -0.087949 0 3.962178 0 +C C75 1 0.16092097 0.13618308 0.63120720 1 -0.093157 0 -0.254186 -0.356147 0 3.957479 0 +C C76 1 0.59779587 0.95178788 0.53682736 1 -0.017303 0 -0.069803 -0.113282 0 3.942846 0 +C C77 1 0.69115760 0.74168469 0.28330578 1 -0.020039 0 -0.172377 -0.215779 0 3.972543 0 +C C78 1 0.61444780 0.85653445 0.29033783 1 -0.012623 0 -0.164212 -0.084633 0 3.94658 0 +C C79 1 0.70944254 0.95822547 0.33863855 1 -0.134481 0 -0.248527 -0.35396 0 3.979734 0 +C C80 1 0.37493458 0.22960180 0.90004469 1 -0.014504 0 -0.163878 -0.202396 0 3.979296 0 +C C81 1 0.48607836 0.14032467 0.92917973 1 0.005944 0 -0.163571 -0.086251 0 3.954898 0 +C C82 1 0.42399199 0.02439420 0.96881958 1 -0.079805 0 -0.244838 -0.351078 0 3.979436 0 +C C83 1 0.70700199 0.72720030 0.11148661 1 -0.01377 0 -0.164874 -0.204981 0 3.99095 0 +C C84 1 0.84874263 0.67615250 0.10956085 1 0.005048 0 -0.164001 -0.088349 0 3.956788 0 +C C85 1 0.94919256 0.76489172 0.06910494 1 -0.047566 0 -0.244374 -0.349222 0 3.982506 0 +C C86 1 0.72375768 0.16151905 0.56472893 1 1.536738 0 0.23559 0.59244 0 4.133677 0 +C C87 1 0.35620137 0.04692927 0.45877325 1 0.000318 0 -0.06932 -0.112742 0 3.936922 0 +C C88 1 0.22867791 0.84172870 0.42698683 1 1.56858 0 0.235411 0.593756 0 4.126631 0 +C C89 1 0.93979154 0.61925563 0.64190894 1 -0.046373 0 -0.1584 -0.246189 0 3.942502 0 +C C90 1 0.93635312 0.75912193 0.62646279 1 0.016059 0 -0.165305 -0.089988 0 3.938197 0 +C C91 1 0.89205224 0.82275603 0.69584075 1 -0.115289 0 -0.242136 -0.349636 0 3.968317 0 +C C92 1 0.03872877 0.37741836 0.36328823 1 -0.008859 0 -0.153967 -0.241456 0 3.933966 0 +C C93 1 0.02182663 0.23561871 0.37175468 1 -0.021601 0 -0.162628 -0.087323 0 3.929519 0 +C C94 1 0.06402265 0.17473284 0.30071026 1 -0.062483 0 -0.243331 -0.356744 0 3.978347 0 +C C95 1 0.47938443 0.87162144 0.50676470 1 0.004369 0 -0.00217 -0.035662 0 3.934653 0 +C C96 1 0.47405322 0.12699558 0.48950400 1 0.009455 0 -0.002885 -0.038088 0 3.947753 0 +C C97 1 0.96430954 0.55270986 0.57043220 1 0.507035 0 0.135066 0.222866 0 3.933179 0 +C C98 1 0.01406390 0.44017254 0.43609028 1 0.545016 0 0.145436 0.240078 0 3.90287 0 +C C99 1 0.09998777 0.53762678 0.55683680 1 0.492052 0 0.063879 0.013492 0 3.866171 0 +N N100 1 0.53643433 0.54368309 0.02208016 1 -0.528244 0 -0.146596 -0.117737 0 3.323759 0 +N N101 1 0.48685225 0.44449480 0.98571112 1 -0.471189 0 -0.148171 -0.127375 0 3.292355 0 +N N102 1 0.12397095 0.48354658 0.49111192 1 -1.224453 0 -0.297924 -0.202677 0 3.471451 0 +N N103 1 0.85394673 0.50965574 0.51512687 1 -1.237009 0 -0.301455 -0.219687 0 3.481977 0 +O O104 1 0.34441391 0.29926208 0.46913527 1 -1.158287 0 -0.304607 -0.52343 0 2.344721 0 +O O105 1 0.70658078 0.20442854 0.63629069 1 -1.108816 0 -0.33054 -0.478741 0 2.241284 0 +O O106 1 0.21607588 0.79781137 0.36080774 1 -1.121952 0 -0.288153 -0.476113 0 2.059014 0 +O O107 1 0.12039930 0.83865513 0.46960650 1 -1.121855 0 -0.333449 -0.485539 0 2.235821 0 +O O108 1 0.60543954 0.69766089 0.53866902 1 -1.16883 0 -0.311357 -0.537569 0 2.328054 0 +O O109 1 0.58344277 0.33113707 0.48966080 1 -1.179037 0 -0.305689 -0.557095 0 2.380222 0 +O O110 1 0.36711978 0.66948570 0.50478807 1 -1.166297 0 -0.304636 -0.547763 0 2.39207 0 +O O111 1 0.37000688 0.51626912 0.36902031 1 -1.152629 0 -0.309071 -0.536262 0 2.342289 0 +O O112 1 0.63213076 0.47378255 0.63388777 1 -1.160292 0 -0.316452 -0.552529 0 2.363842 0 +O O113 1 0.60612180 0.56066881 0.40073060 1 -1.177986 0 -0.31462 -0.559805 0 2.411741 0 +O O114 1 0.39371307 0.45316047 0.60626457 1 -1.17455 0 -0.302199 -0.550207 0 2.352392 0 +O O115 1 0.83222517 0.18130235 0.53635392 1 -1.135758 0 -0.275408 -0.481896 0 2.139382 0 diff --git a/qmof_database/relaxed_structures/qmof-3af7fe3.cif b/qmof_database/relaxed_structures/qmof-3af7fe3.cif new file mode 100644 index 0000000000000000000000000000000000000000..f56de62105fb3a62af0544032941baf3bd0e1014 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-3af7fe3.cif @@ -0,0 +1,113 @@ +# generated using pymatgen +data_TbPH11C9SNO9 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.76319702 +_cell_length_b 7.54354939 +_cell_length_c 13.34175201 +_cell_angle_alpha 90.53544168 +_cell_angle_beta 93.25799621 +_cell_angle_gamma 101.65346820 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural TbPH11C9SNO9 +_chemical_formula_sum 'Tb2 P2 H22 C18 S2 N2 O18' +_cell_volume 665.41723036 +_cell_formula_units_Z 2 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Tb Tb0 1 0.28536880 0.76919486 0.45453923 1 0 2.371139 0 1.592937 0 0 2.303228 0 1.917296 0 0 2.34334 0 1.878437 0 0 1.542693 2.208859 0 2.06413 0 +Tb Tb1 1 0.71463296 0.23080400 0.54546122 1 0 2.371133 0 1.592926 0 0 2.303224 0 1.917287 0 0 2.343334 0 1.87843 0 0 1.542679 2.20887 0 2.064072 0 +P P2 1 0.25007593 0.38661284 0.62177481 1 0 1.537069 0 4.925038 0 0 1.372289 0 5.435946 0 0 1.42519 0 5.390238 0 0 0.38075 1.334067 0 5.460463 0 +P P3 1 0.74992435 0.61338602 0.37822559 1 0 1.537078 0 4.925074 0 0 1.372255 0 5.436019 0 0 1.425141 0 5.390357 0 0 0.380747 1.334046 0 5.460513 0 +H H4 1 0.17616605 0.10958911 0.77764946 1 0 0.132881 0 0.932816 0 0 0.143099 0 0.98722 0 0 0.146943 0 0.985597 0 0 0.123334 0.140071 0 0.989131 0 +H H5 1 0.82383454 0.89041111 0.22235246 1 0 0.132859 0 0.932785 0 0 0.143048 0 0.987228 0 0 0.146892 0 0.985606 0 0 0.123313 0.14002 0 0.989141 0 +H H6 1 0.17728336 0.13229941 0.96472111 1 0 0.095998 0 0.932119 0 0 0.111429 0 0.987096 0 0 0.113788 0 0.985359 0 0 0.113425 0.109741 0 0.988301 0 +H H7 1 0.82271280 0.86770082 0.03527993 1 0 0.096007 0 0.932124 0 0 0.111437 0 0.987091 0 0 0.113797 0 0.985353 0 0 0.113426 0.109744 0 0.988308 0 +H H8 1 0.22294205 0.32870077 0.12205684 1 0 0.115843 0 0.958999 0 0 0.123897 0 1.021758 0 0 0.127541 0 1.019143 0 0 0.105125 0.121258 0 1.023655 0 +H H9 1 0.77705707 0.67129945 0.87794354 1 0 0.115827 0 0.959011 0 0 0.123882 0 1.021773 0 0 0.127526 0 1.019157 0 0 0.105126 0.121247 0 1.023673 0 +H H10 1 0.27560345 0.63689778 0.19854289 1 0 0.121981 0 0.954108 0 0 0.129645 0 1.016446 0 0 0.133058 0 1.014831 0 0 0.114166 0.127308 0 1.017199 0 +H H11 1 0.72439777 0.36310514 0.80145606 1 0 0.121999 0 0.954053 0 0 0.129642 0 1.016417 0 0 0.133053 0 1.014803 0 0 0.114183 0.127305 0 1.017174 0 +H H12 1 0.32171699 0.90555000 0.09304043 1 0 0.096655 0 0.947522 0 0 0.106482 0 1.008609 0 0 0.109396 0 1.006735 0 0 0.104305 0.104208 0 1.010283 0 +H H13 1 0.67828360 0.09445021 0.90695849 1 0 0.096657 0 0.947532 0 0 0.106478 0 1.008622 0 0 0.109393 0 1.006747 0 0 0.104314 0.104205 0 1.010299 0 +H H14 1 0.32390498 0.87362451 0.90494163 1 0 0.120697 0 0.967138 0 0 0.128835 0 1.030032 0 0 0.132121 0 1.028817 0 0 0.108959 0.126476 0 1.030917 0 +H H15 1 0.67609740 0.12637705 0.09505735 1 0 0.120647 0 0.967067 0 0 0.128789 0 1.029976 0 0 0.132075 0 1.02876 0 0 0.108928 0.126427 0 1.030857 0 +H H16 1 0.30514503 0.67882369 0.76539633 1 0 0.315811 0 0.901854 0 0 0.292076 0 0.96739 0 0 0.301584 0 0.959816 0 0 0.317933 0.285102 0 0.973399 0 +H H17 1 0.69485525 0.32117517 0.23460332 1 0 0.3158 0 0.901877 0 0 0.292068 0 0.96741 0 0 0.301576 0 0.959835 0 0 0.317936 0.285092 0 0.973419 0 +H H18 1 0.02564393 0.41815531 0.38576532 1 0 0.432734 0 0.864472 0 0 0.403619 0 0.927492 0 0 0.413757 0 0.912332 0 0 0.30999 0.396649 0 0.937432 0 +H H19 1 0.97435456 0.58184220 0.61423427 1 0 0.432768 0 0.864413 0 0 0.403644 0 0.927465 0 0 0.413783 0 0.912305 0 0 0.310005 0.396678 0 0.937398 0 +H H20 1 0.23256916 0.39192267 0.34364985 1 0 0.461361 0 0.825475 0 0 0.433393 0 0.881963 0 0 0.44373 0 0.86686 0 0 0.307877 0.425623 0 0.893287 0 +H H21 1 0.76743174 0.60807890 0.65634984 1 0 0.461367 0 0.825462 0 0 0.43341 0 0.88193 0 0 0.443743 0 0.866832 0 0 0.307886 0.425638 0 0.893258 0 +H H22 1 0.22738635 0.92107109 0.64464271 1 0 0.420781 0 0.890289 0 0 0.391002 0 0.953548 0 0 0.401291 0 0.938283 0 0 0.296766 0.383767 0 0.964062 0 +H H23 1 0.77261510 0.07892641 0.35535847 1 0 0.420788 0 0.890276 0 0 0.391006 0 0.953539 0 0 0.401296 0 0.938273 0 0 0.296773 0.38377 0 0.964057 0 +H H24 1 0.10870641 0.04040900 0.57630360 1 0 0.446933 0 0.850495 0 0 0.41962 0 0.907997 0 0 0.430119 0 0.892677 0 0 0.307354 0.412111 0 0.918581 0 +H H25 1 0.89129387 0.95958986 0.42369681 1 0 0.446925 0 0.850505 0 0 0.419609 0 0.908009 0 0 0.430108 0 0.892689 0 0 0.307347 0.412099 0 0.918598 0 +C C26 1 0.23933115 0.39821940 0.75926526 1 0 0.020234 0 3.548038 0 0 0.02844 0 3.799942 0 0 0.035399 0 3.810901 0 0 0.151136 0.02331 0 3.794545 0 +C C27 1 0.76066914 0.60177946 0.24073590 1 0 0.020178 0 3.548146 0 0 0.028405 0 3.80003 0 0 0.035362 0 3.810994 0 0 0.151109 0.023269 0 3.79463 0 +C C28 1 0.20225096 0.24011931 0.81641007 1 0 -0.073582 0 3.674824 0 0 -0.096494 0 3.93153 0 0 -0.104054 0 3.950249 0 0 -0.06121 -0.092143 0 3.920381 0 +C C29 1 0.79774722 0.75987685 0.18359101 1 0 -0.073624 0 3.674882 0 0 -0.096527 0 3.931602 0 0 -0.104086 0 3.950321 0 0 -0.061219 -0.092174 0 3.920449 0 +C C30 1 0.20321827 0.25366000 0.91948633 1 0 -0.019481 0 3.671681 0 0 -0.047337 0 3.923778 0 0 -0.041359 0 3.939562 0 0 -0.048374 -0.051063 0 3.9132 0 +C C31 1 0.79677788 0.74634024 0.08051321 1 0 -0.019444 0 3.671613 0 0 -0.047319 0 3.923654 0 0 -0.04134 0 3.939434 0 0 -0.048352 -0.051046 0 3.913082 0 +C C32 1 0.23708537 0.42461236 0.96892783 1 0 0.004336 0 3.814511 0 0 0.023676 0 4.042724 0 0 0.019076 0 4.068477 0 0 0.000459 0.026413 0 4.025644 0 +C C33 1 0.76291468 0.57539191 0.03107035 1 0 0.004356 0 3.814552 0 0 0.023801 0 4.042636 0 0 0.019201 0 4.068389 0 0 0.000483 0.02654 0 4.025548 0 +C C34 1 0.24142549 0.44719204 0.07460883 1 0 -0.099554 0 3.706935 0 0 -0.123557 0 3.962486 0 0 -0.125093 0 3.983663 0 0 -0.083515 -0.122242 0 3.948359 0 +C C35 1 0.75857426 0.55281089 0.92539083 1 0 -0.099537 0 3.706998 0 0 -0.123589 0 3.962534 0 0 -0.125126 0 3.98371 0 0 -0.083535 -0.122284 0 3.948424 0 +C C36 1 0.27245150 0.61820837 0.11747994 1 0 -0.048426 0 3.697923 0 0 -0.06751 0 3.955946 0 0 -0.071587 0 3.978867 0 0 -0.080372 -0.065147 0 3.941322 0 +C C37 1 0.72754972 0.38179455 0.88251976 1 0 -0.04847 0 3.697888 0 0 -0.067523 0 3.955895 0 0 -0.0716 0 3.978815 0 0 -0.080414 -0.065162 0 3.941286 0 +C C38 1 0.29955209 0.77257387 0.05644293 1 0 -0.030862 0 3.743371 0 0 -0.04759 0 3.999934 0 0 -0.047019 0 4.021233 0 0 -0.07735 -0.047789 0 3.985866 0 +C C39 1 0.70044913 0.22742905 0.94355603 1 0 -0.030895 0 3.743395 0 0 -0.047612 0 3.999933 0 0 -0.04704 0 4.021232 0 0 -0.077362 -0.047815 0 3.985873 0 +C C40 1 0.29917603 0.75649883 0.95320239 1 0 -0.178123 0 3.718203 0 0 -0.197724 0 3.97281 0 0 -0.204321 0 3.994013 0 0 -0.092052 -0.193364 0 3.958429 0 +C C41 1 0.70082457 0.24350138 0.04679654 1 0 -0.178018 0 3.717981 0 0 -0.197632 0 3.972595 0 0 -0.204227 0 3.993798 0 0 -0.092034 -0.193274 0 3.958208 0 +C C42 1 0.26858332 0.58179895 0.90872049 1 0 0.217059 0 3.718563 0 0 0.207178 0 3.956386 0 0 0.214258 0 3.978036 0 0 0.124457 0.202557 0 3.941893 0 +C C43 1 0.73141759 0.41820262 0.09127920 1 0 0.217026 0 3.71844 0 0 0.207115 0 3.956262 0 0 0.214194 0 3.977912 0 0 0.124501 0.202503 0 3.94175 0 +S S44 1 0.39916685 0.08227108 0.30907829 1 0 1.584372 0 5.848805 0 0 1.458674 0 6.408044 0 0 1.514845 0 6.368871 0 0 0.559133 1.420266 0 6.424837 0 +S S45 1 0.60083195 0.91772779 0.69092283 1 0 1.584433 0 5.848771 0 0 1.458758 0 6.407982 0 0 1.514924 0 6.368814 0 0 0.55919 1.420363 0 6.42476 0 +N N46 1 0.26924862 0.55954806 0.80648781 1 0 -0.233658 0 3.438152 0 0 -0.170125 0 3.64895 0 0 -0.185258 0 3.664687 0 0 -0.325879 -0.160538 0 3.63962 0 +N N47 1 0.73075135 0.44044944 0.19351258 1 0 -0.233579 0 3.438076 0 0 -0.170056 0 3.648873 0 0 -0.185187 0 3.664609 0 0 -0.325872 -0.160466 0 3.639532 0 +O O48 1 0.24557314 0.57928050 0.58833100 1 0 -0.966073 0 2.049793 0 0 -0.897289 0 2.320854 0 0 -0.922336 0 2.298119 0 0 -0.460951 -0.869489 0 2.33721 0 +O O49 1 0.75443158 0.42071834 0.41166878 1 0 -0.966068 0 2.04978 0 0 -0.897269 0 2.320863 0 0 -0.922313 0 2.298139 0 0 -0.460933 -0.869473 0 2.337203 0 +O O50 1 0.44268094 0.32073142 0.60463224 1 0 -0.93725 0 1.991466 0 0 -0.875834 0 2.27285 0 0 -0.902244 0 2.25059 0 0 -0.461692 -0.846177 0 2.290768 0 +O O51 1 0.55731872 0.67926473 0.39536813 1 0 -0.937267 0 1.991404 0 0 -0.875831 0 2.272789 0 0 -0.902242 0 2.250535 0 0 -0.461745 -0.846175 0 2.290702 0 +O O52 1 0.05874629 0.25011988 0.58631366 1 0 -0.943249 0 2.05022 0 0 -0.867319 0 2.308207 0 0 -0.895236 0 2.288439 0 0 -0.440752 -0.83837 0 2.323148 0 +O O53 1 0.94125283 0.74988034 0.41368672 1 0 -0.943235 0 2.05022 0 0 -0.867306 0 2.30825 0 0 -0.895205 0 2.288448 0 0 -0.440717 -0.838358 0 2.323191 0 +O O54 1 0.26885759 0.90094954 0.28700963 1 0 -0.787824 0 1.977714 0 0 -0.749013 0 2.249761 0 0 -0.770108 0 2.233419 0 0 -0.401699 -0.726501 0 2.259665 0 +O O55 1 0.73114300 0.09905068 0.71299229 1 0 -0.787817 0 1.977673 0 0 -0.749015 0 2.249715 0 0 -0.770109 0 2.233374 0 0 -0.401714 -0.726502 0 2.259607 0 +O O56 1 0.43474923 0.08751676 0.42271550 1 0 -0.921439 0 2.104611 0 0 -0.877057 0 2.384607 0 0 -0.898214 0 2.365542 0 0 -0.458214 -0.846377 0 2.395066 0 +O O57 1 0.56525284 0.91248344 0.57728496 1 0 -0.921494 0 2.104617 0 0 -0.877112 0 2.384598 0 0 -0.898267 0 2.365532 0 0 -0.458234 -0.846435 0 2.395057 0 +O O58 1 0.30373368 0.23043117 0.27426337 1 0 -0.687252 0 1.945328 0 0 -0.627435 0 2.179331 0 0 -0.648393 0 2.161252 0 0 -0.336433 -0.613801 0 2.19251 0 +O O59 1 0.69626512 0.76956769 0.72573624 1 0 -0.687252 0 1.945338 0 0 -0.627459 0 2.179354 0 0 -0.648409 0 2.16127 0 0 -0.336443 -0.613832 0 2.19254 0 +O O60 1 0.59802212 0.09673583 0.26229462 1 0 -0.730942 0 1.982594 0 0 -0.668439 0 2.222327 0 0 -0.691118 0 2.205952 0 0 -0.342962 -0.652785 0 2.233064 0 +O O61 1 0.40197731 0.90326574 0.73770502 1 0 -0.730962 0 1.982633 0 0 -0.668462 0 2.222354 0 0 -0.69114 0 2.205978 0 0 -0.342968 -0.652811 0 2.233086 0 +O O62 1 0.16107165 0.48385879 0.36998756 1 0 -0.930319 0 1.869269 0 0 -0.892182 0 2.063953 0 0 -0.909819 0 2.03183 0 0 -0.64346 -0.870777 0 2.09022 0 +O O63 1 0.83892778 0.51614278 0.63001208 1 0 -0.930359 0 1.869182 0 0 -0.892231 0 2.063869 0 0 -0.909867 0 2.031751 0 0 -0.64348 -0.870824 0 2.090139 0 +O O64 1 0.13911484 0.91672761 0.58219935 1 0 -0.907842 0 1.86269 0 0 -0.871656 0 2.053409 0 0 -0.889261 0 2.021843 0 0 -0.652939 -0.851207 0 2.078858 0 +O O65 1 0.86088365 0.08326991 0.41780100 1 0 -0.907836 0 1.862696 0 0 -0.87165 0 2.053427 0 0 -0.889255 0 2.021861 0 0 -0.652931 -0.851199 0 2.078875 0 diff --git a/qmof_database/relaxed_structures/qmof-3f54b7d.cif b/qmof_database/relaxed_structures/qmof-3f54b7d.cif new file mode 100644 index 0000000000000000000000000000000000000000..95e2d6b54cc07c5f7c51b35a314d7b087e395545 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-3f54b7d.cif @@ -0,0 +1,97 @@ +# generated using pymatgen +data_CuH9C12INO +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.99029522 +_cell_length_b 8.16111475 +_cell_length_c 18.01409688 +_cell_angle_alpha 92.19335659 +_cell_angle_beta 89.96447857 +_cell_angle_gamma 104.46783530 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH9C12INO +_chemical_formula_sum 'Cu2 H18 C24 I2 N2 O2' +_cell_volume 567.58999773 +_cell_formula_units_Z 2 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cu Cu0 1 0.96409364 0.47705867 0.54547803 1 0 0.230445 0 2.228208 0 0 0.15326 0 2.710608 0 0 0.16764 0 2.651902 0 0 0.238447 0.145725 0 2.749845 0 +Cu Cu1 1 0.48810203 0.52276412 0.45513026 1 0 0.230686 0 2.231249 0 0 0.153643 0 2.713666 0 0 0.167742 0 2.655198 0 0 0.238679 0.146199 0 2.752806 0 +H H2 1 0.87449980 0.48490220 0.70544064 1 0 0.073896 0 0.960224 0 0 0.077378 0 1.037302 0 0 0.080813 0 1.033857 0 0 0.102978 0.074889 0 1.039777 0 +H H3 1 0.37577928 0.51597744 0.29587009 1 0 0.074188 0 0.961772 0 0 0.077909 0 1.038356 0 0 0.081361 0 1.034853 0 0 0.102964 0.07543 0 1.040827 0 +H H4 1 0.11489332 0.13538695 0.55578556 1 0 0.074795 0 0.949617 0 0 0.079826 0 1.022673 0 0 0.083365 0 1.018455 0 0 0.102583 0.076824 0 1.02631 0 +H H5 1 0.98604772 0.86534328 0.44363070 1 0 0.074871 0 0.949192 0 0 0.080373 0 1.021224 0 0 0.083848 0 1.017107 0 0 0.103183 0.077466 0 1.024743 0 +H H6 1 0.79765534 0.48246044 0.95804161 1 0 0.092303 0 0.9755 0 0 0.099362 0 1.044329 0 0 0.101996 0 1.043406 0 0 0.101978 0.097479 0 1.045006 0 +H H7 1 0.31018215 0.51267371 0.04128105 1 0 0.093342 0 0.973927 0 0 0.100234 0 1.042866 0 0 0.102999 0 1.041756 0 0 0.10212 0.098262 0 1.04366 0 +H H8 1 0.25684286 0.96306896 0.65768678 1 0 0.105503 0 0.964697 0 0 0.11568 0 1.023965 0 0 0.118799 0 1.023918 0 0 0.09232 0.113193 0 1.024498 0 +H H9 1 0.29719360 0.03675989 0.34074015 1 0 0.105848 0 0.963367 0 0 0.116073 0 1.022718 0 0 0.119131 0 1.022683 0 0 0.093056 0.113623 0 1.023258 0 +H H10 1 0.20480182 0.06333307 0.79092887 1 0 0.102365 0 0.960986 0 0 0.109785 0 1.030038 0 0 0.113004 0 1.027227 0 0 0.109574 0.107476 0 1.032067 0 +H H11 1 0.13319476 0.93574337 0.20791098 1 0 0.102553 0 0.959608 0 0 0.110174 0 1.028084 0 0 0.113335 0 1.025401 0 0 0.109774 0.10786 0 1.030079 0 +H H12 1 0.43170671 0.60284154 0.76397995 1 0 0.078261 0 0.989798 0 0 0.084982 0 1.062685 0 0 0.087507 0 1.061825 0 0 0.089554 0.083116 0 1.063263 0 +H H13 1 0.82039733 0.40109887 0.23706665 1 0 0.076982 0 0.991493 0 0 0.083733 0 1.064644 0 0 0.086269 0 1.063756 0 0 0.089301 0.081901 0 1.065163 0 +H H14 1 0.62210157 0.90085118 0.81011611 1 0 0.085921 0 0.970728 0 0 0.0947 0 1.03595 0 0 0.097294 0 1.035245 0 0 0.096556 0.092729 0 1.036739 0 +H H15 1 0.72866681 0.10367357 0.19090331 1 0 0.085753 0 0.968629 0 0 0.094862 0 1.033527 0 0 0.097458 0 1.032816 0 0 0.09669 0.092929 0 1.034256 0 +H H16 1 0.40170515 0.99364923 0.92797297 1 0 0.09834 0 0.956965 0 0 0.107756 0 1.019611 0 0 0.110628 0 1.017813 0 0 0.105539 0.105732 0 1.020872 0 +H H17 1 0.42926259 0.00777194 0.07171659 1 0 0.099392 0 0.95854 0 0 0.108806 0 1.021083 0 0 0.111657 0 1.019303 0 0 0.105736 0.106825 0 1.022279 0 +H H18 1 0.97789087 0.78381429 0.00304381 1 0 0.101534 0 0.953639 0 0 0.110447 0 1.014117 0 0 0.113482 0 1.013047 0 0 0.103807 0.108284 0 1.015001 0 +H H19 1 0.20559804 0.21223238 0.99617327 1 0 0.101568 0 0.958365 0 0 0.110052 0 1.019663 0 0 0.113218 0 1.018335 0 0 0.103405 0.107798 0 1.020688 0 +C C20 1 0.96364473 0.36939231 0.69790440 1 0 0.095185 0 3.677732 0 0 0.05907 0 3.925216 0 0 0.066082 0 3.943429 0 0 0.041322 0.053961 0 3.914022 0 +C C21 1 0.58417999 0.63119273 0.30272879 1 0 0.094351 0 3.680492 0 0 0.058392 0 3.92773 0 0 0.065326 0 3.945916 0 0 0.040282 0.053231 0 3.916786 0 +C C22 1 0.99591406 0.33969542 0.83691383 1 0 0.386137 0 3.735298 0 0 0.368128 0 3.990945 0 0 0.390901 0 3.994107 0 0 0.15974 0.352525 0 3.9888 0 +C C23 1 0.63850100 0.65920729 0.16351914 1 0 0.389831 0 3.731148 0 0 0.370414 0 3.988864 0 0 0.393238 0 3.991966 0 0 0.15996 0.354809 0 3.986735 0 +C C24 1 0.09930449 0.52247238 0.85846262 1 0 -0.056306 0 3.789775 0 0 -0.037484 0 4.019919 0 0 -0.046485 0 4.046678 0 0 -0.025384 -0.03145 0 4.001794 0 +C C25 1 0.56916045 0.47692572 0.14172858 1 0 -0.059288 0 3.789865 0 0 -0.039206 0 4.019055 0 0 -0.048343 0 4.045996 0 0 -0.025463 -0.033092 0 4.000809 0 +C C26 1 0.09271722 0.17254698 0.61406645 1 0 0.142709 0 3.652421 0 0 0.108613 0 3.907644 0 0 0.117521 0 3.921661 0 0 0.046935 0.102456 0 3.8991 0 +C C27 1 0.92116260 0.82807046 0.38554574 1 0 0.141115 0 3.654036 0 0 0.106947 0 3.909199 0 0 0.115739 0 3.923417 0 0 0.045394 0.100869 0 3.900433 0 +C C28 1 0.04068773 0.28300014 0.75845570 1 0 -0.082972 0 3.768584 0 0 -0.061031 0 4.000837 0 0 -0.07186 0 4.025088 0 0 -0.016224 -0.054011 0 3.984667 0 +C C29 1 0.74548392 0.71702899 0.24166178 1 0 -0.081035 0 3.765176 0 0 -0.059646 0 3.998722 0 0 -0.070368 0 4.022876 0 0 -0.015152 -0.052673 0 3.982568 0 +C C30 1 0.97644430 0.57598344 0.92601492 1 0 -0.058958 0 3.707909 0 0 -0.081369 0 3.953968 0 0 -0.080461 0 3.974434 0 0 -0.076947 -0.081792 0 3.940002 0 +C C31 1 0.39861214 0.42126874 0.07365009 1 0 -0.057519 0 3.708965 0 0 -0.079908 0 3.953988 0 0 -0.079003 0 3.974475 0 0 -0.07608 -0.080312 0 3.939985 0 +C C32 1 0.17194734 0.07759650 0.67124879 1 0 -0.109827 0 3.731652 0 0 -0.118686 0 3.978708 0 0 -0.126519 0 3.999662 0 0 -0.087578 -0.113874 0 3.965185 0 +C C33 1 0.09353487 0.92258048 0.32780603 1 0 -0.109964 0 3.73035 0 0 -0.119273 0 3.978176 0 0 -0.126983 0 3.999218 0 0 -0.08802 -0.114524 0 3.964524 0 +C C34 1 0.14393047 0.13269732 0.74440261 1 0 -0.024398 0 3.688658 0 0 -0.053928 0 3.938562 0 0 -0.047752 0 3.954014 0 0 -0.063833 -0.057841 0 3.928088 0 +C C35 1 0.00408958 0.86704543 0.25488024 1 0 -0.02602 0 3.687177 0 0 -0.05536 0 3.93765 0 0 -0.049248 0 3.95313 0 0 -0.064094 -0.059165 0 3.927111 0 +C C36 1 0.32827750 0.64158451 0.81593746 1 0 -0.086134 0 3.755058 0 0 -0.105791 0 3.997736 0 0 -0.106751 0 4.021532 0 0 -0.086516 -0.105018 0 3.98177 0 +C C37 1 0.68321612 0.36044856 0.18463425 1 0 -0.083414 0 3.749271 0 0 -0.103582 0 3.992192 0 0 -0.104528 0 4.015952 0 0 -0.086065 -0.102821 0 3.976223 0 +C C38 1 0.43505527 0.80976758 0.84160957 1 0 -0.076145 0 3.773775 0 0 -0.085425 0 4.019714 0 0 -0.089649 0 4.042921 0 0 -0.091577 -0.082676 0 4.004186 0 +C C39 1 0.63114560 0.19280463 0.15892157 1 0 -0.075614 0 3.767339 0 0 -0.085186 0 4.014103 0 0 -0.089419 0 4.037323 0 0 -0.09189 -0.082483 0 3.998565 0 +C C40 1 0.31186907 0.86160157 0.90885783 1 0 -0.034648 0 3.703579 0 0 -0.053438 0 3.953981 0 0 -0.053213 0 3.974085 0 0 -0.072876 -0.0533 0 3.940127 0 +C C41 1 0.46252788 0.13902498 0.09104185 1 0 -0.03552 0 3.702846 0 0 -0.054355 0 3.953222 0 0 -0.054113 0 3.973452 0 0 -0.073293 -0.054232 0 3.939259 0 +C C42 1 0.07945601 0.74452346 0.95092029 1 0 -0.065394 0 3.730109 0 0 -0.076436 0 3.980076 0 0 -0.080361 0 4.001339 0 0 -0.082304 -0.073843 0 3.965601 0 +C C43 1 0.34309831 0.25335404 0.04861308 1 0 -0.068148 0 3.734832 0 0 -0.078954 0 3.984771 0 0 -0.083074 0 4.006081 0 0 -0.083117 -0.076199 0 3.970233 0 +I I44 1 0.89645276 0.30642532 0.41917389 1 0 -0.351193 0 1.711714 0 0 -0.294535 0 2.147805 0 0 -0.312399 0 2.107646 0 0 -0.173536 -0.281092 0 2.176067 0 +I I45 1 0.59577924 0.69401985 0.58119249 1 0 -0.351949 0 1.712414 0 0 -0.29526 0 2.148569 0 0 -0.313263 0 2.108446 0 0 -0.173485 -0.281727 0 2.176875 0 +N N46 1 0.98760392 0.31558680 0.62695775 1 0 -0.262579 0 3.364666 0 0 -0.186557 0 3.644986 0 0 -0.201648 0 3.656541 0 0 -0.360238 -0.177236 0 3.63761 0 +N N47 1 0.66890640 0.68504505 0.37343477 1 0 -0.263284 0 3.365156 0 0 -0.186654 0 3.644107 0 0 -0.201643 0 3.655662 0 0 -0.359395 -0.177384 0 3.636694 0 +O O48 1 0.87476759 0.23086381 0.88253538 1 0 -0.457959 0 1.914058 0 0 -0.413635 0 2.119851 0 0 -0.431017 0 2.116842 0 0 -0.254318 -0.401768 0 2.121792 0 +O O49 1 0.61565386 0.76683733 0.11827980 1 0 -0.459606 0 1.912027 0 0 -0.414897 0 2.118461 0 0 -0.432257 0 2.115279 0 0 -0.254492 -0.40308 0 2.120568 0 diff --git a/qmof_database/relaxed_structures/qmof-40d5d11.cif b/qmof_database/relaxed_structures/qmof-40d5d11.cif new file mode 100644 index 0000000000000000000000000000000000000000..3b0b4e8d84bf1d6b410eff851209e85da9919633 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-40d5d11.cif @@ -0,0 +1,154 @@ +# generated using pymatgen +data_ZnH22C26(NO)6 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.19893858 +_cell_length_b 10.19900748 +_cell_length_c 12.33747991 +_cell_angle_alpha 81.72263000 +_cell_angle_beta 81.72222363 +_cell_angle_gamma 88.67011129 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH22C26(NO)6 +_chemical_formula_sum 'Zn2 H44 C52 N12 O12' +_cell_volume 1256.72922674 +_cell_formula_units_Z 2 +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 + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.56995776 0.43005253 0.75000026 1 0 0.68922 0.700745 0 2.386138 0 +Zn Zn1 1 0.43003967 0.56995579 0.25000001 1 0 0.689233 0.700773 0 2.386034 0 +H H2 1 0.70442338 0.60318222 0.87690492 1 0 0.122871 0.098419 0 0.996465 0 +H H3 1 0.39682958 0.29558897 0.62307668 1 0 0.122858 0.098404 0 0.996372 0 +H H4 1 0.29558928 0.39681859 0.12307750 1 0 0.122835 0.09837 0 0.996443 0 +H H5 1 0.60317191 0.70441349 0.37692136 1 0 0.122851 0.098388 0 0.996387 0 +H H6 1 0.56895882 0.00134591 0.78654440 1 0 0.110712 0.117282 0 1.017842 0 +H H7 1 0.99865738 0.43103672 0.71345899 1 0 0.110695 0.117285 0 1.017945 0 +H H8 1 0.43103371 0.99865243 0.21345989 1 0 0.110697 0.117253 0 1.017886 0 +H H9 1 0.00134010 0.56896165 0.28654477 1 0 0.110709 0.117271 0 1.018004 0 +H H10 1 0.44674519 0.91502513 0.64780109 1 0 0.111597 0.116152 0 1.017465 0 +H H11 1 0.08498529 0.55324454 0.85220641 1 0 0.111541 0.116162 0 1.01743 0 +H H12 1 0.55324620 0.08498405 0.35220460 1 0 0.111552 0.116164 0 1.017455 0 +H H13 1 0.91501316 0.44675481 0.14779795 1 0 0.11155 0.116153 0 1.017525 0 +H H14 1 0.46365389 0.67391495 0.62934672 1 0 0.120557 0.093311 0 0.992323 0 +H H15 1 0.32609822 0.53634280 0.87064693 1 0 0.120599 0.093355 0 0.992303 0 +H H16 1 0.53634065 0.32609644 0.37064705 1 0 0.120618 0.093396 0 0.992337 0 +H H17 1 0.67389828 0.46366058 0.12935316 1 0 0.120592 0.093331 0 0.992355 0 +H H18 1 0.70664451 0.96552577 0.92588102 1 0 0.108425 0.066162 0 1.040861 0 +H H19 1 0.03448225 0.29336776 0.57411406 1 0 0.108442 0.066198 0 1.040926 0 +H H20 1 0.29335999 0.03447274 0.07411711 1 0 0.108422 0.066175 0 1.0408 0 +H H21 1 0.96551728 0.70663070 0.42588542 1 0 0.108447 0.066173 0 1.040932 0 +H H22 1 0.14287375 0.84482294 0.16146344 1 0 0.095945 0.100551 0 1.037003 0 +H H23 1 0.15517740 0.85712972 0.33853662 1 0 0.095942 0.100529 0 1.036981 0 +H H24 1 0.85712775 0.15517751 0.83853562 1 0 0.095936 0.100498 0 1.036993 0 +H H25 1 0.84482603 0.14287169 0.66146456 1 0 0.095942 0.100537 0 1.036986 0 +H H26 1 0.78360430 0.06118579 0.24469877 1 0 0.095447 0.089445 0 1.038267 0 +H H27 1 0.93880392 0.21639474 0.25530658 1 0 0.095439 0.089383 0 1.038363 0 +H H28 1 0.21640117 0.93881471 0.75529904 1 0 0.095419 0.089395 0 1.038335 0 +H H29 1 0.06118856 0.78359955 0.74470302 1 0 0.095415 0.08941 0 1.038378 0 +H H30 1 0.67770784 0.95535309 0.11179753 1 0 0.102466 0.114234 0 1.020833 0 +H H31 1 0.04464534 0.32229342 0.38820270 1 0 0.102453 0.114232 0 1.020864 0 +H H32 1 0.32229261 0.04464831 0.88820397 1 0 0.102467 0.114267 0 1.020817 0 +H H33 1 0.95534917 0.67770493 0.61180138 1 0 0.102445 0.114237 0 1.020781 0 +H H34 1 0.99216946 0.63721922 0.99228505 1 0 0.085343 0.110711 0 1.053207 0 +H H35 1 0.36277993 0.00783799 0.50771805 1 0 0.085314 0.110713 0 1.053166 0 +H H36 1 0.00783294 0.36278116 0.00771878 1 0 0.085321 0.110692 0 1.053185 0 +H H37 1 0.63722050 0.99216438 0.49228416 1 0 0.08534 0.110729 0 1.053122 0 +H H38 1 0.13776154 0.66297927 0.05308536 1 0 0.087564 0.129989 0 1.008302 0 +H H39 1 0.33701961 0.86224408 0.44691660 1 0 0.087548 0.129969 0 1.008341 0 +H H40 1 0.86223790 0.33702009 0.94691889 1 0 0.087557 0.129984 0 1.008336 0 +H H41 1 0.66298087 0.13775535 0.55308429 1 0 0.087532 0.129935 0 1.00835 0 +H H42 1 0.10737597 0.76291111 0.92945886 1 0 0.089001 0.127295 0 1.024819 0 +H H43 1 0.23708195 0.89263356 0.57054156 1 0 0.089035 0.127315 0 1.024825 0 +H H44 1 0.89262652 0.23708537 0.07054214 1 0 0.089022 0.127337 0 1.024821 0 +H H45 1 0.76291750 0.10736682 0.42946096 1 0 0.089015 0.12726 0 1.024789 0 +C C46 1 0.64988968 0.67528187 0.82640819 1 0 0.065306 0.079207 0 3.854783 0 +C C47 1 0.32473106 0.35011672 0.67357749 1 0 0.065307 0.079377 0 3.854592 0 +C C48 1 0.35011787 0.32472674 0.17357880 1 0 0.065332 0.079451 0 3.85455 0 +C C49 1 0.67526943 0.64988271 0.32642341 1 0 0.065317 0.079417 0 3.854654 0 +C C50 1 0.64809073 0.80899333 0.84050400 1 0 0.000684 0.02773 0 4.007528 0 +C C51 1 0.19101684 0.35191738 0.65948700 1 0 0.000685 0.0277 0 4.007583 0 +C C52 1 0.35191281 0.19100820 0.15949067 1 0 0.000711 0.027564 0 4.007495 0 +C C53 1 0.80898163 0.64808400 0.34051472 1 0 0.000702 0.027694 0 4.007583 0 +C C54 1 0.57304995 0.89690598 0.77582504 1 0 -0.048551 -0.042674 0 3.878632 0 +C C55 1 0.10309662 0.42694918 0.72417463 1 0 -0.048543 -0.042775 0 3.878652 0 +C C56 1 0.42694855 0.10309243 0.22417699 1 0 -0.04856 -0.042643 0 3.878646 0 +C C57 1 0.89690185 0.57305120 0.27582800 1 0 -0.048511 -0.042733 0 3.878544 0 +C C58 1 0.50530785 0.84928295 0.69952153 1 0 -0.077328 -0.111524 0 3.962296 0 +C C59 1 0.15072984 0.49468730 0.80047996 1 0 -0.077327 -0.111591 0 3.962423 0 +C C60 1 0.49468565 0.15072338 0.30047856 1 0 -0.07731 -0.111567 0 3.962324 0 +C C61 1 0.84926665 0.50531407 0.19952197 1 0 -0.077346 -0.111577 0 3.962295 0 +C C62 1 0.51382315 0.71552803 0.68899460 1 0 0.050501 0.088816 0 3.927935 0 +C C63 1 0.28448463 0.48617855 0.81099935 1 0 0.050505 0.088856 0 3.928029 0 +C C64 1 0.48617927 0.28448436 0.31100065 1 0 0.050479 0.088805 0 3.927913 0 +C C65 1 0.71551186 0.51382082 0.18900360 1 0 0.050496 0.088889 0 3.928009 0 +C C66 1 0.71932511 0.85891216 0.92060009 1 0 0.077501 0.085714 0 3.946592 0 +C C67 1 0.14108974 0.28068594 0.57939548 1 0 0.077551 0.085638 0 3.94654 0 +C C68 1 0.28067248 0.14108932 0.07939603 1 0 0.077543 0.085715 0 3.947038 0 +C C69 1 0.85891073 0.71931547 0.42060521 1 0 0.077558 0.085738 0 3.946481 0 +C C70 1 0.85122223 0.84328261 0.05848107 1 0 0.085067 0.14442 0 4.030142 0 +C C71 1 0.15672241 0.14878359 0.44151481 1 0 0.085169 0.144397 0 4.030151 0 +C C72 1 0.14877924 0.15672082 0.94151767 1 0 0.085098 0.14436 0 4.029978 0 +C C73 1 0.84327704 0.85121680 0.55848772 1 0 0.085146 0.14434 0 4.030223 0 +C C74 1 0.98263824 0.80832475 0.07499426 1 0 -0.005756 0.111446 0 3.940467 0 +C C75 1 0.19167696 0.01736481 0.42500428 1 0 -0.005758 0.111497 0 3.940298 0 +C C76 1 0.01736132 0.19167674 0.92500165 1 0 -0.005812 0.111446 0 3.940457 0 +C C77 1 0.80832547 0.98263560 0.57499792 1 0 -0.005798 0.111471 0 3.940329 0 +C C78 1 0.04043459 0.86935250 0.15057151 1 0 -0.094131 -0.18748 0 3.936553 0 +C C79 1 0.13064727 0.95956816 0.34942496 1 0 -0.094113 -0.187424 0 3.93651 0 +C C80 1 0.95956693 0.13064799 0.84942592 1 0 -0.094083 -0.187361 0 3.936627 0 +C C81 1 0.86935416 0.04043224 0.65057736 1 0 -0.094078 -0.187437 0 3.936461 0 +C C82 1 0.97275245 0.96321074 0.21087515 1 0 -0.012751 0.065061 0 4.018705 0 +C C83 1 0.03679193 0.02724966 0.28912218 1 0 -0.012757 0.064971 0 4.018746 0 +C C84 1 0.02725101 0.03679372 0.78912164 1 0 -0.012756 0.065072 0 4.018652 0 +C C85 1 0.96320855 0.97274776 0.71088055 1 0 -0.012726 0.065083 0 4.018694 0 +C C86 1 0.84073740 0.99302767 0.19575033 1 0 -0.095678 -0.125165 0 4.010732 0 +C C87 1 0.00696849 0.15926356 0.30424824 1 0 -0.095704 -0.125072 0 4.010693 0 +C C88 1 0.15927006 0.00697685 0.80424441 1 0 -0.095662 -0.125121 0 4.010593 0 +C C89 1 0.99302700 0.84073179 0.69575849 1 0 -0.095698 -0.125182 0 4.010755 0 +C C90 1 0.78077680 0.93355761 0.12141703 1 0 -0.094317 -0.158955 0 3.986676 0 +C C91 1 0.06644580 0.21922464 0.37858071 1 0 -0.094303 -0.158977 0 3.986693 0 +C C92 1 0.21922365 0.06644679 0.87858253 1 0 -0.094326 -0.159031 0 3.98672 0 +C C93 1 0.93355069 0.78077373 0.62142316 1 0 -0.094318 -0.158986 0 3.986603 0 +C C94 1 0.05938138 0.71179624 0.00948299 1 0 -0.245728 -0.412477 0 3.976852 0 +C C95 1 0.28820431 0.94062433 0.49051831 1 0 -0.245707 -0.412511 0 3.976879 0 +C C96 1 0.94062007 0.28820418 0.99051851 1 0 -0.245698 -0.412505 0 3.976818 0 +C C97 1 0.71179714 0.05937609 0.50948319 1 0 -0.245691 -0.412414 0 3.976751 0 +N N98 1 0.58405808 0.62982851 0.75273933 1 0 -0.334092 -0.236363 0 3.600734 0 +N N99 1 0.37018278 0.41594185 0.74725132 1 0 -0.334046 -0.236395 0 3.60047 0 +N N100 1 0.41594542 0.37018299 0.24725103 1 0 -0.334073 -0.236469 0 3.600547 0 +N N101 1 0.62981671 0.58405957 0.25274866 1 0 -0.334066 -0.236472 0 3.600526 0 +N N102 1 0.79295150 0.78507642 0.98092123 1 0 -0.306235 -0.275439 0 3.337025 0 +N N103 1 0.21493173 0.20705504 0.51906811 1 0 -0.306377 -0.275408 0 3.336914 0 +N N104 1 0.20705492 0.21491804 0.01908281 1 0 -0.306292 -0.275378 0 3.3374 0 +N N105 1 0.78506871 0.79294735 0.48093329 1 0 -0.306371 -0.275447 0 3.336918 0 +N N106 1 0.75306192 0.39857715 0.58429299 1 0 0.097498 0.695209 0 4.407376 0 +N N107 1 0.60141866 0.24692677 0.91570275 1 0 0.097434 0.69504 0 4.407229 0 +N N108 1 0.24693756 0.60141625 0.41571271 1 0 0.097345 0.695241 0 4.40728 0 +N N109 1 0.39857721 0.75305795 0.08428968 1 0 0.097454 0.695305 0 4.407381 0 +O O110 1 0.62623367 0.39967677 0.58148648 1 0 -0.205242 -0.447433 0 2.01453 0 +O O111 1 0.60032012 0.37375440 0.91850954 1 0 -0.205218 -0.447402 0 2.01452 0 +O O112 1 0.37376475 0.60032856 0.41851563 1 0 -0.205218 -0.447468 0 2.014507 0 +O O113 1 0.39967474 0.62623231 0.08148197 1 0 -0.205243 -0.447494 0 2.014565 0 +O O114 1 0.78910081 0.41107727 0.67775437 1 0 -0.189336 -0.441102 0 1.994923 0 +O O115 1 0.58891404 0.21088948 0.82224243 1 0 -0.189287 -0.441099 0 1.994951 0 +O O116 1 0.21089668 0.58891511 0.32225246 1 0 -0.189224 -0.44108 0 1.99492 0 +O O117 1 0.41108183 0.78909625 0.17774908 1 0 -0.189268 -0.441113 0 1.994962 0 +O O118 1 0.61458045 0.16718585 0.99864253 1 0 -0.141976 -0.372799 0 1.995247 0 +O O119 1 0.83280352 0.38542703 0.50135166 1 0 -0.141967 -0.372867 0 1.9954 0 +O O120 1 0.38542529 0.83280090 0.00134944 1 0 -0.142 -0.372926 0 1.995332 0 +O O121 1 0.16719596 0.61456237 0.49865691 1 0 -0.141963 -0.372901 0 1.995222 0 diff --git a/qmof_database/relaxed_structures/qmof-425fd89.cif b/qmof_database/relaxed_structures/qmof-425fd89.cif new file mode 100644 index 0000000000000000000000000000000000000000..fca325d09c7b8fa8c32bc442c9d5af20ac7d5fbb --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-425fd89.cif @@ -0,0 +1,149 @@ +# generated using pymatgen +data_Cu2H21C23(NO)6 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.67997726 +_cell_length_b 9.97432426 +_cell_length_c 16.67190552 +_cell_angle_alpha 89.60002045 +_cell_angle_beta 77.55877941 +_cell_angle_gamma 77.42528467 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cu2H21C23(NO)6 +_chemical_formula_sum 'Cu4 H42 C46 N12 O12' +_cell_volume 1374.49004536 +_cell_formula_units_Z 2 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cu Cu0 1 0.31517450 0.00493582 0.34536794 1 1.024635 2.1e-05 0.72127 0.749903 3.2e-05 2.335646 0.0 +Cu Cu1 1 0.68483031 0.99506159 0.65463083 1 1.024958 -0.000152 0.721219 0.749809 -0.000214 2.335628 0.0 +Cu Cu2 1 0.30764920 0.98976365 0.70199422 1 1.036339 -7.1e-05 0.745792 0.774315 -9.6e-05 2.335788 0.0 +Cu Cu3 1 0.69235089 0.01023379 0.29800629 1 1.036271 0.000124 0.745864 0.774383 0.000198 2.335766 0.0 +H H4 1 0.96727525 0.72769656 0.50136673 1 0.514648 0.0 0.304182 0.265175 0.0 1.030025 0.0 +H H5 1 0.03272642 0.27230394 0.49863299 1 0.514632 -0.0 0.304182 0.265092 0.0 1.030062 0.0 +H H6 1 0.95685977 0.72758680 0.61290543 1 0.482136 0.0 0.298465 0.247601 0.0 1.060518 0.0 +H H7 1 0.04314045 0.27241475 0.38709385 1 0.482142 0.0 0.298475 0.247612 0.0 1.060539 0.0 +H H8 1 0.37339751 0.12971770 0.52036018 1 0.143247 -1e-06 0.138692 0.111047 -0.0 0.981079 0.0 +H H9 1 0.62660297 0.87028282 0.47963968 1 0.143234 -0.0 0.138692 0.111083 -0.0 0.981056 0.0 +H H10 1 0.23374081 0.81438271 0.22987029 1 0.081135 0.0 0.106043 0.090848 0.0 0.981265 0.0 +H H11 1 0.76625783 0.18561578 0.77012858 1 0.081121 0.0 0.106038 0.09086 0.0 0.981258 0.0 +H H12 1 0.02546785 0.87750061 0.27267716 1 0.047656 -0.0 0.098212 0.065347 -0.0 1.013956 0.0 +H H13 1 0.97452935 0.12249890 0.72732307 1 0.047667 -1e-06 0.098215 0.065356 -1e-06 1.013979 0.0 +H H14 1 0.23160502 0.59495811 0.29653711 1 0.039145 -1e-06 0.088115 0.085315 -0.0 1.041825 0.0 +H H15 1 0.76839192 0.40504243 0.70346315 1 0.03912 1e-06 0.088117 0.085323 1e-06 1.041867 0.0 +H H16 1 0.06371902 0.63238186 0.24787367 1 0.063042 -1e-06 0.101029 0.11399 -1e-06 0.98938 0.0 +H H17 1 0.93627725 0.36761664 0.75212607 1 0.063081 2e-06 0.101017 0.113988 1e-06 0.989288 0.0 +H H18 1 0.87301742 0.70563677 0.37471339 1 0.079551 -1e-06 0.099861 0.070825 -0.0 1.007829 0.0 +H H19 1 0.12698019 0.29436582 0.62528679 1 0.079581 -0.0 0.099864 0.070817 -0.0 1.007878 0.0 +H H20 1 0.00146843 0.55249796 0.39786137 1 0.067681 -0.0 0.106714 0.087854 -0.0 0.982964 0.0 +H H21 1 0.99852852 0.44750258 0.60213949 1 0.06768 0.0 0.106724 0.087886 0.0 0.982908 0.0 +H H22 1 0.08500485 0.89905416 0.84550340 1 0.036391 -1e-06 0.109726 0.089706 -0.0 0.964261 0.0 +H H23 1 0.91499604 0.10094944 0.15449521 1 0.036423 -0.0 0.10974 0.089745 -0.0 0.964278 0.0 +H H24 1 0.19857493 0.73113142 0.81731577 1 0.041797 0.0 0.102941 0.077151 0.0 0.992881 0.0 +H H25 1 0.80142387 0.26887115 0.18268487 1 0.041805 -1e-06 0.102935 0.0772 -1e-06 0.992909 0.0 +H H26 1 0.91996868 0.71029630 0.86414320 1 0.043051 2e-06 0.103044 0.109381 1e-06 0.961597 0.0 +H H27 1 0.08002696 0.28970938 0.13585599 1 0.042998 -1e-06 0.103038 0.109373 -1e-06 0.961595 0.0 +H H28 1 0.84705941 0.84935516 0.80516032 1 0.078435 0.0 0.093593 0.100791 0.0 1.036895 0.0 +H H29 1 0.15294121 0.15064947 0.19483771 1 0.078475 -0.0 0.093608 0.100829 -0.0 1.036923 0.0 +H H30 1 0.05979854 0.56877736 0.73708917 1 0.077334 1e-06 0.106589 0.082957 1e-06 0.983138 0.0 +H H31 1 0.94019907 0.43122522 0.26291161 1 0.077285 -1e-06 0.106581 0.082942 -1e-06 0.983174 0.0 +H H32 1 0.85632459 0.63575993 0.73004692 1 0.058162 1e-06 0.112899 0.090329 1e-06 0.976587 0.0 +H H33 1 0.14367250 0.36424472 0.26995271 1 0.058162 -1e-06 0.112907 0.090334 -0.0 0.976564 0.0 +H H34 1 0.32982467 0.51099813 0.47749345 1 0.112338 0.0 0.102094 0.106171 0.0 1.007109 0.0 +H H35 1 0.67017475 0.48899726 0.52250714 1 0.112368 -0.0 0.102088 0.106188 -0.0 1.006994 0.0 +H H36 1 0.46253522 0.70709880 0.43692878 1 0.07283 0.0 0.09984 0.102362 0.0 1.020155 0.0 +H H37 1 0.53747250 0.29289652 0.56307386 1 0.073222 -0.0 0.099813 0.102365 -0.0 1.020147 0.0 +H H38 1 0.66930211 0.51691621 0.19646852 1 0.100834 -2e-06 0.105066 0.107536 -1e-06 1.00023 0.0 +H H39 1 0.33070102 0.48308325 0.80353403 1 0.100784 2e-06 0.105033 0.107513 2e-06 1.000265 0.0 +H H40 1 0.53992463 0.31612392 0.23823800 1 0.082167 -1e-06 0.104624 0.10958 -0.0 1.015252 0.0 +H H41 1 0.46007258 0.68387559 0.76176223 1 0.082124 0.0 0.104622 0.109576 0.0 1.015246 0.0 +H H42 1 0.26967479 0.94953829 0.10393957 1 0.097414 -1e-06 0.106332 0.108193 -0.0 1.012381 0.0 +H H43 1 0.73032492 0.05046531 0.89606036 1 0.097396 1e-06 0.106325 0.108173 1e-06 1.012414 0.0 +H H44 1 0.73010161 0.06218261 0.04661944 1 0.091263 -1e-06 0.104815 0.109339 -0.0 1.004077 0.0 +H H45 1 0.26989836 0.93781997 0.95337987 1 0.091237 -0.0 0.104822 0.109333 -0.0 1.00405 0.0 +C C46 1 0.30607459 0.04950670 0.52554694 1 1.025739 -1e-06 0.144982 0.185383 0.0 3.981073 0.0 +C C47 1 0.69392707 0.95049382 0.47445158 1 1.025859 -0.0 0.144953 0.185215 0.0 3.981094 0.0 +C C48 1 0.17227737 0.89319520 0.57929848 1 0.407647 -1e-06 0.083652 0.025404 -0.0 3.931023 0.0 +C C49 1 0.82772625 0.10680222 0.42069982 1 0.407642 1e-06 0.083658 0.025412 1e-06 3.93104 0.0 +C C50 1 0.17531054 0.89649023 0.49477285 1 0.37375 1e-06 0.083029 0.016576 1e-06 3.955256 0.0 +C C51 1 0.82469400 0.10350821 0.50522535 1 0.37374 -1e-06 0.083069 0.016583 -1e-06 3.955205 0.0 +C C52 1 0.12631961 0.82855100 0.42884904 1 1.208685 -0.0 0.244026 0.334389 -0.0 4.119426 0.0 +C C53 1 0.87368350 0.17144847 0.57115051 1 1.208686 0.0 0.244023 0.334288 -0.0 4.119418 0.0 +C C54 1 0.13743986 0.81076447 0.28409390 1 0.291619 2e-06 -0.066113 0.010949 2e-06 3.916634 0.0 +C C55 1 0.86255760 0.18923402 0.71590571 1 0.29167 -1e-06 -0.066079 0.010941 -1e-06 3.916669 0.0 +C C56 1 0.11414152 0.66447217 0.29764146 1 -0.005349 1e-06 -0.166171 -0.210502 1e-06 3.928972 0.0 +C C57 1 0.88585476 0.33552633 0.70235828 1 -0.005437 -0.0 -0.166166 -0.210495 0.0 3.928927 0.0 +C C58 1 0.99764821 0.65893623 0.37942632 1 0.261058 -0.0 -0.059485 0.011036 -0.0 3.879409 0.0 +C C59 1 0.00234992 0.34106430 0.62057440 1 0.261065 0.0 -0.059506 0.010961 0.0 3.879325 0.0 +C C60 1 0.11555095 0.82326124 0.65483460 1 1.164665 -1e-06 0.245891 0.336399 -1e-06 4.102382 0.0 +C C61 1 0.88445123 0.17673721 0.34516447 1 1.16471 -1e-06 0.245941 0.336505 -0.0 4.102337 0.0 +C C62 1 0.10391614 0.81276310 0.80113590 1 0.343288 0.0 -0.064277 0.000398 0.0 3.950597 0.0 +C C63 1 0.89608357 0.18724051 0.19886344 1 0.34318 2e-06 -0.064321 0.000202 2e-06 3.950627 0.0 +C C64 1 0.94855492 0.76215144 0.80623947 1 -0.040208 0.0 -0.164638 -0.211234 1e-06 3.933955 0.0 +C C65 1 0.05144452 0.23785320 0.19375990 1 -0.040182 1e-06 -0.164644 -0.211221 1e-06 3.933998 0.0 +C C66 1 0.97026770 0.66414081 0.73295210 1 0.283428 1e-06 -0.057403 0.005315 1e-06 3.883811 0.0 +C C67 1 0.02973056 0.33586384 0.26704739 1 0.283391 -1e-06 -0.057402 0.005396 -0.0 3.883668 0.0 +C C68 1 0.33825829 0.28950121 0.38162799 1 1.550768 0.0 0.21245 0.579882 0.0 4.19464 0.0 +C C69 1 0.66174061 0.71049624 0.61837205 1 1.550391 -0.0 0.212395 0.57986 -1e-06 4.194604 0.0 +C C70 1 0.42793155 0.40182809 0.36013823 1 -0.016897 1e-06 -0.01922 -0.036672 1e-06 3.977024 0.0 +C C71 1 0.57206658 0.59817244 0.63986189 1 -0.016613 -1e-06 -0.019246 -0.036728 -1e-06 3.977047 0.0 +C C72 1 0.40627665 0.51155933 0.41645545 1 0.021792 -0.0 -0.08569 -0.095698 0.0 3.977451 0.0 +C C73 1 0.59372056 0.48844018 0.58354598 1 0.021823 -0.0 -0.085656 -0.095652 -0.0 3.977266 0.0 +C C74 1 0.47979183 0.62106917 0.39362017 1 -0.100277 1e-06 -0.087025 -0.09598 1e-06 3.97033 0.0 +C C75 1 0.52020775 0.37893031 0.60638219 1 -0.100661 0.0 -0.087002 -0.095943 0.0 3.970334 0.0 +C C76 1 0.57372000 0.62359762 0.31407556 1 -0.059294 1e-06 -0.013121 -0.015085 1e-06 3.940672 0.0 +C C77 1 0.42628062 0.37639775 0.68592610 1 -0.059224 -0.0 -0.013191 -0.015253 -0.0 3.940706 0.0 +C C78 1 0.59589089 0.51315345 0.25808223 1 -0.023127 -1e-06 -0.085897 -0.103192 -1e-06 3.981944 0.0 +C C79 1 0.40411184 0.48684294 0.74191978 1 -0.022803 2e-06 -0.085844 -0.103131 1e-06 3.981908 0.0 +C C80 1 0.52439275 0.40258698 0.28106938 1 -0.09015 -1e-06 -0.087592 -0.102862 -1e-06 3.987645 0.0 +C C81 1 0.47560776 0.59741353 0.71893227 1 -0.090411 1e-06 -0.087611 -0.102891 1e-06 3.987564 0.0 +C C82 1 0.65332737 0.74126571 0.28748202 1 1.555542 -0.0 0.196331 0.558797 1e-06 4.217162 0.0 +C C83 1 0.34666044 0.25873382 0.71252648 1 1.555646 -0.0 0.19646 0.55902 -0.0 4.217123 0.0 +C C84 1 0.50067111 0.01340803 0.17350967 1 1.575157 1e-06 0.221216 0.589638 2e-06 4.13091 0.0 +C C85 1 0.49933055 0.98659249 0.82648885 1 1.575084 -0.0 0.221179 0.589578 -1e-06 4.130695 0.0 +C C86 1 0.49976924 0.00722318 0.08380901 1 -0.076932 1e-06 -0.012711 -0.021967 1e-06 3.952067 0.0 +C C87 1 0.50023464 0.99277322 0.91618927 1 -0.077003 -3e-06 -0.012727 -0.021945 -3e-06 3.951951 0.0 +C C88 1 0.36968311 0.97190274 0.05791688 1 0.001688 -1e-06 -0.084421 -0.10091 -0.0 3.984865 0.0 +C C89 1 0.63031880 0.02809675 0.94208102 1 0.001661 1e-06 -0.084423 -0.100932 1e-06 3.984873 0.0 +C C90 1 0.63009571 0.03521061 0.02533057 1 -0.049537 -0.0 -0.083982 -0.094816 -0.0 3.975105 0.0 +C C91 1 0.36990646 0.96478786 0.97466610 1 -0.049374 0.0 -0.084031 -0.094867 0.0 3.975022 0.0 +N N92 1 0.25933959 0.99594255 0.46406248 1 -1.158598 3.1e-05 -0.379752 -0.330616 2.4e-05 3.670452 0.0 +N N93 1 0.74066231 0.00405695 0.53593421 1 -1.158505 -1.4e-05 -0.37984 -0.330607 -1e-05 3.670483 0.0 +N N94 1 0.25490337 0.99077145 0.59538940 1 -1.152877 9e-06 -0.3777 -0.310904 8e-06 3.647295 0.0 +N N95 1 0.74509591 0.00922909 0.40460819 1 -1.15295 3.1e-05 -0.377629 -0.310772 2.4e-05 3.64714 0.0 +N N96 1 0.17974139 0.86830752 0.35443280 1 -1.182868 2e-05 -0.402066 -0.396921 1.5e-05 3.516428 0.0 +N N97 1 0.82026146 0.13169298 0.64556678 1 -1.182862 -2.4e-05 -0.402085 -0.396874 -1.7e-05 3.516441 0.0 +N N98 1 0.03979025 0.73137039 0.44464518 1 -1.264282 1e-06 -0.42276 -0.319466 0.0 3.533156 0.0 +N N99 1 0.96021075 0.26862807 0.55535402 1 -1.264295 -0.0 -0.422757 -0.319318 -0.0 3.533049 0.0 +N N100 1 0.16434782 0.85923103 0.71959688 1 -1.184572 -6e-06 -0.396889 -0.390857 -3e-06 3.512328 0.0 +N N101 1 0.83565134 0.14076540 0.28040254 1 -1.184566 2.5e-05 -0.396872 -0.390821 2e-05 3.512168 0.0 +N N102 1 0.02369519 0.73027639 0.65652558 1 -1.222349 1e-06 -0.423952 -0.338465 1e-06 3.559622 0.0 +N N103 1 0.97630648 0.26972412 0.34347354 1 -1.222273 -0.0 -0.423978 -0.338581 0.0 3.559592 0.0 +O O104 1 0.40783221 0.17072406 0.34664270 1 -1.144666 1.2e-05 -0.330328 -0.577184 9e-06 2.473709 0.0 +O O105 1 0.59216997 0.82927440 0.65335577 1 -1.14461 -1.8e-05 -0.330317 -0.577135 -1.2e-05 2.473544 0.0 +O O106 1 0.20040804 0.32018036 0.42968282 1 -1.199103 1e-06 -0.313229 -0.556476 1e-06 2.24615 0.0 +O O107 1 0.79959009 0.67982017 0.57031791 1 -1.199099 0.0 -0.313213 -0.556498 0.0 2.246174 0.0 +O O108 1 0.58554058 0.85672061 0.33042185 1 -1.131581 2.7e-05 -0.341902 -0.591229 2.1e-05 2.467825 0.0 +O O109 1 0.41445479 0.14327686 0.66957979 1 -1.131547 -9e-06 -0.341937 -0.591265 -5e-06 2.467588 0.0 +O O110 1 0.77485611 0.72466949 0.23006858 1 -1.154054 -3e-06 -0.3267 -0.543966 -2e-06 2.089014 0.0 +O O111 1 0.22514871 0.27532791 0.76993199 1 -1.154279 0.0 -0.326721 -0.544039 1e-06 2.089507 0.0 +O O112 1 0.37238174 0.99700887 0.22307638 1 -1.152948 7e-06 -0.319237 -0.533256 5e-06 2.414423 0.0 +O O113 1 0.62762069 0.00298857 0.77692146 1 -1.153328 -1.8e-05 -0.319161 -0.533144 -1.2e-05 2.414218 0.0 +O O114 1 0.62921852 0.03435162 0.19155149 1 -1.126287 1.7e-05 -0.319211 -0.531607 1.3e-05 2.402706 0.0 +O O115 1 0.37078642 0.96564991 0.80844605 1 -1.12639 -1.1e-05 -0.319281 -0.531644 -7e-06 2.402684 0.0 diff --git a/qmof_database/relaxed_structures/qmof-44399ca.cif b/qmof_database/relaxed_structures/qmof-44399ca.cif new file mode 100644 index 0000000000000000000000000000000000000000..47c64815e3c98b1809cbb0e479e5208faad16cfe --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-44399ca.cif @@ -0,0 +1,127 @@ +# generated using pymatgen +data_ZnH15C22(NO2)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 14.05564014 +_cell_length_b 15.20847372 +_cell_length_c 17.39588667 +_cell_angle_alpha 83.28127332 +_cell_angle_beta 97.18201408 +_cell_angle_gamma 89.26100145 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH15C22(NO2)3 +_chemical_formula_sum 'Zn2 H30 C44 N6 O12' +_cell_volume 3662.68513988 +_cell_formula_units_Z 2 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.60766677 0.49880124 0.50798743 1 1.288134 0 0.674056 0.837886 0 2.367869 0 +Zn Zn1 1 0.39973401 0.50361731 0.49589947 1 1.295811 0 0.676301 0.841209 0 2.369551 0 +H H2 1 0.37350895 0.41229810 0.73572346 1 0.077111 0 0.101457 0.108171 0 1.013246 0 +H H3 1 0.63219142 0.53150183 0.25549886 1 0.087892 0 0.103449 0.112703 0 0.998003 0 +H H4 1 0.10017096 0.44075911 0.62098186 1 0.070357 0 0.105623 0.116184 0 1.00904 0 +H H5 1 0.91646934 0.64276628 0.45137125 1 0.056557 0 0.109498 0.122757 0 1.000858 0 +H H6 1 0.27402143 0.44233536 0.60392762 1 0.134377 0 0.120982 0.098282 0 1.01076 0 +H H7 1 0.74114276 0.62540872 0.45740872 1 0.120221 0 0.12449 0.102548 0 0.992654 0 +H H8 1 0.04154308 0.58287992 0.38916904 1 0.083428 0 0.109351 0.125476 0 0.999447 0 +H H9 1 0.95948846 0.37556882 0.56807673 1 0.057678 0 0.10906 0.125417 0 1.000931 0 +H H10 1 0.33200325 0.48336314 0.25817608 1 0.099157 0 0.101447 0.10932 0 1.016436 0 +H H11 1 0.66351194 0.49990976 0.75776180 1 0.080167 0 0.105944 0.123712 0 0.999076 0 +H H12 1 0.61336318 0.51740204 0.11331210 1 0.046721 0 0.096607 0.089145 0 1.009963 0 +H H13 1 0.37807603 0.39699617 0.88093012 1 0.059714 0 0.103973 0.108081 0 0.988607 0 +H H14 1 0.64314194 0.04962426 0.50724741 1 0.073765 0 0.106565 0.109303 0 0.992164 0 +H H15 1 0.36710890 0.94894376 0.51325614 1 0.07526 0 0.107314 0.1108 0 0.990019 0 +H H16 1 0.64723222 0.21010747 0.52226807 1 0.0672 0 0.105483 0.103503 0 1.006916 0 +H H17 1 0.36910394 0.78346207 0.53190936 1 0.119192 0 0.111976 0.117811 0 0.983396 0 +H H18 1 0.35299574 0.24238190 0.41874807 1 0.122635 0 0.114633 0.124152 0 0.993085 0 +H H19 1 0.62635382 0.77833793 0.42246679 1 0.140052 0 0.111348 0.11743 0 1.003989 0 +H H20 1 0.29632667 0.57859682 0.36085209 1 0.539306 0 0.301661 0.327919 0 0.99793 0 +H H21 1 0.17926530 0.61708456 0.32324257 1 0.451734 0 0.322493 0.319326 0 0.922541 0 +H H22 1 0.81724926 0.30002322 0.59582757 1 0.440366 0 0.32031 0.316433 0 0.923803 0 +H H23 1 0.70188540 0.34479323 0.56507291 1 0.507765 0 0.30122 0.323489 0 0.998437 0 +H H24 1 0.42691654 0.57859423 0.91463296 1 0.06381 0 0.107086 0.04713 0 0.966527 0 +H H25 1 0.63082902 0.32861666 0.99097732 1 0.065286 0 0.094731 0.032423 0 0.971896 0 +H H26 1 0.67808998 0.51257536 0.96534523 1 0.432878 0 0.302994 0.293038 0 0.965045 0 +H H27 1 0.73878001 0.52146932 0.88641089 1 0.434674 0 0.313909 0.31019 0 0.929532 0 +H H28 1 0.23860300 0.46036940 0.14329657 1 0.428382 0 0.30662 0.29737 0 0.941219 0 +H H29 1 0.27634149 0.48261686 0.05295854 1 0.503831 0 0.28855 0.293478 0 1.019446 0 +H H30 1 0.33626060 0.01141098 0.36269897 1 0.051266 0 0.097603 0.03222 0 0.977852 0 +H H31 1 0.62204767 0.02209657 0.35850564 1 0.061037 0 0.100117 0.036755 0 0.973438 0 +C C32 1 0.49949935 0.33154961 0.48818552 1 1.582124 0 0.219823 0.598676 0 4.164758 0 +C C33 1 0.50336036 0.67128360 0.49584620 1 1.557253 0 0.214501 0.591343 0 4.183718 0 +C C34 1 0.58006124 0.09237546 0.48633841 1 -0.001148 0 -0.08659 -0.137982 0 3.998441 0 +C C35 1 0.42256671 0.91126639 0.49155472 1 -0.069692 0 -0.086089 -0.138635 0 3.995829 0 +C C36 1 0.58196048 0.18172836 0.49614359 1 -0.078286 0 -0.072013 -0.062435 0 3.962967 0 +C C37 1 0.42439014 0.81921187 0.50351826 1 -0.050911 0 -0.06987 -0.063205 0 3.950374 0 +C C38 1 0.49941352 0.23612145 0.47410494 1 0.012167 0 -0.010934 -0.031192 0 3.956431 0 +C C39 1 0.49933350 0.77050060 0.48072114 1 0.037314 0 -0.012033 -0.027228 0 3.960559 0 +C C40 1 0.41674796 0.20027367 0.43855853 1 0.021674 0 -0.059967 -0.077826 0 3.885174 0 +C C41 1 0.56929806 0.81523084 0.44270270 1 -0.01561 0 -0.064077 -0.084935 0 3.90516 0 +C C42 1 0.41442178 0.11069628 0.42679506 1 -0.048105 0 -0.020273 -0.040011 0 3.977041 0 +C C43 1 0.56664501 0.90783873 0.42810908 1 -0.044419 0 -0.0229 -0.04311 0 3.9892 0 +C C44 1 0.49620681 0.05472865 0.45303631 1 -0.028996 0 0.006314 0.043919 0 3.982726 0 +C C45 1 0.49384229 0.95731824 0.45467296 1 -0.033566 0 0.004369 0.041539 0 3.986339 0 +C C46 1 0.12317780 0.47101309 0.56680312 1 0.00588 0 -0.109334 -0.234582 0 4.016117 0 +C C47 1 0.88969440 0.58082237 0.47724590 1 0.057585 0 -0.106315 -0.233626 0 4.003976 0 +C C48 1 0.21930911 0.47194606 0.55787245 1 0.441046 0 0.046015 0.115337 0 3.981008 0 +C C49 1 0.79264129 0.57173740 0.48069503 1 0.428782 0 0.049654 0.120175 0 3.970108 0 +C C50 1 0.19049732 0.54984630 0.43283793 1 1.003494 0 0.235506 0.466331 0 4.08293 0 +C C51 1 0.81346297 0.42785441 0.54503243 1 1.007315 0 0.234065 0.465873 0 4.080384 0 +C C52 1 0.09092596 0.55220502 0.43866667 1 0.080899 0 -0.097497 -0.295619 0 3.89779 0 +C C53 1 0.91362482 0.43314499 0.54425050 1 -0.014913 0 -0.097923 -0.297629 0 3.903678 0 +C C54 1 0.51547343 0.47118276 0.65178936 1 1.597027 0 0.217449 0.595367 0 4.163189 0 +C C55 1 0.49261524 0.51579513 0.35034283 1 1.553597 0 0.220476 0.599957 0 4.149817 0 +C C56 1 0.05657075 0.51193286 0.50510045 1 -0.148346 0 0.009295 0.128221 0 4.027609 0 +C C57 1 0.95236633 0.50906976 0.50964365 1 0.018191 0 0.010294 0.130229 0 4.024606 0 +C C58 1 0.51870091 0.45716522 0.73895035 1 -0.021078 0 -0.016706 -0.005768 0 3.992951 0 +C C59 1 0.48235031 0.50879640 0.26479913 1 -0.015453 0 -0.013942 0.000603 0 4.008462 0 +C C60 1 0.43756389 0.42806424 0.77297227 1 -0.036664 0 -0.102942 -0.12728 0 4.020103 0 +C C61 1 0.56285067 0.51793870 0.22433430 1 0.020781 0 -0.101709 -0.130341 0 4.013048 0 +C C62 1 0.44026705 0.42052271 0.85357623 1 -0.040056 0 -0.092372 -0.120219 0 4.041779 0 +C C63 1 0.55170885 0.50941693 0.14553379 1 -0.008531 0 -0.087047 -0.09433 0 4.048501 0 +C C64 1 0.52244632 0.44169601 0.90189137 1 -0.068996 0 -0.024461 -0.05471 0 4.032582 0 +C C65 1 0.46284708 0.49076895 0.10428358 1 -0.044954 0 -0.017082 -0.033928 0 3.943163 0 +C C66 1 0.60501443 0.46969260 0.86729665 1 0.402591 0 0.093668 0.251951 0 4.096793 0 +C C67 1 0.38116889 0.48164132 0.14544463 1 0.444502 0 0.105775 0.276559 0 4.062245 0 +C C68 1 0.60185757 0.47657968 0.78592226 1 0.020341 0 -0.098717 -0.213305 0 3.938088 0 +C C69 1 0.39359982 0.49116254 0.22572191 1 -0.046382 0 -0.101666 -0.22328 0 3.945347 0 +C C70 1 0.52518070 0.43540469 0.98780905 1 -0.072597 0 -0.01632 -0.068976 0 3.936218 0 +C C71 1 0.46063881 0.48415979 0.02027946 1 -0.010954 0 0.007653 -0.002555 0 3.887653 0 +C C72 1 0.39294276 0.54366076 0.96364129 1 0.941954 0 0.10369 0.269395 0 3.957955 0 +C C73 1 0.59179422 0.36386393 0.03104055 1 0.913679 0 0.084118 0.252233 0 3.995555 0 +C C74 1 0.32762858 0.07782337 0.38256989 1 0.930832 0 0.091033 0.265758 0 3.99466 0 +C C75 1 0.63768854 0.95104686 0.38091108 1 0.92691 0 0.090888 0.265861 0 3.994181 0 +N N76 1 0.25334791 0.50955917 0.49278639 1 -1.256523 0 -0.337024 -0.322956 0 3.429437 0 +N N77 1 0.75425128 0.49740167 0.51309064 1 -1.25647 0 -0.336029 -0.321614 0 3.433118 0 +N N78 1 0.22534512 0.58695033 0.36799212 1 -1.296329 0 -0.575641 -0.637607 0 3.31278 0 +N N79 1 0.77405772 0.35408179 0.57800409 1 -1.26613 0 -0.579597 -0.638935 0 3.300826 0 +N N80 1 0.68723837 0.49007803 0.91407871 1 -1.216138 0 -0.593409 -0.620204 0 3.327781 0 +N N81 1 0.29324340 0.45838419 0.11058983 1 -1.260362 0 -0.595885 -0.610721 0 3.312563 0 +O O82 1 0.57849673 0.36205203 0.51772056 1 -1.18935 0 -0.314598 -0.568261 0 2.360947 0 +O O83 1 0.42797484 0.63330204 0.51436710 1 -1.171002 0 -0.318999 -0.549436 0 2.30253 0 +O O84 1 0.42100140 0.37530939 0.46984966 1 -1.164481 0 -0.307896 -0.531054 0 2.309392 0 +O O85 1 0.58231317 0.63319276 0.48833863 1 -1.16826 0 -0.313123 -0.547135 0 2.346894 0 +O O86 1 0.59231251 0.49425457 0.62424493 1 -1.167802 0 -0.318269 -0.544347 0 2.315588 0 +O O87 1 0.41839867 0.54004767 0.37943083 1 -1.191407 0 -0.316128 -0.568439 0 2.374719 0 +O O88 1 0.43510450 0.45989836 0.61179458 1 -1.173508 0 -0.315436 -0.552972 0 2.358062 0 +O O89 1 0.57413430 0.49583775 0.38893927 1 -1.154343 0 -0.30822 -0.531362 0 2.310686 0 +O O90 1 0.30734564 0.55755157 0.96764182 1 -1.094582 0 -0.261945 -0.356421 0 2.146108 0 +O O91 1 0.60152821 0.33922136 0.10126390 1 -1.059562 0 -0.262262 -0.339207 0 2.121666 0 +O O92 1 0.25119800 0.11962917 0.36619017 1 -1.077087 0 -0.277344 -0.362243 0 2.080172 0 +O O93 1 0.70855991 0.91268653 0.36475664 1 -1.078708 0 -0.280854 -0.367368 0 2.079788 0 diff --git a/qmof_database/relaxed_structures/qmof-46a5fba.cif b/qmof_database/relaxed_structures/qmof-46a5fba.cif new file mode 100644 index 0000000000000000000000000000000000000000..765ada5af0262133ba2c0d6b5ec7c923dd7b3393 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-46a5fba.cif @@ -0,0 +1,177 @@ +# generated using pymatgen +data_MnH8C19(NO3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.96709262 +_cell_length_b 20.40618266 +_cell_length_c 24.82692457 +_cell_angle_alpha 89.99992174 +_cell_angle_beta 89.99990432 +_cell_angle_gamma 95.58594692 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural MnH8C19(NO3)2 +_chemical_formula_sum 'Mn4 H32 C76 N8 O24' +_cell_volume 2504.49234313 +_cell_formula_units_Z 4 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Mn Mn0 1 0.17379394 0.06076969 0.96136549 1 1.560637 4.489957 0.63622 1.03242 4.61827 2.401514 4.433 +Mn Mn1 1 0.32620355 0.43923016 0.46136494 1 1.560672 4.489956 0.636188 1.032333 4.618283 2.401666 4.433 +Mn Mn2 1 0.82620485 0.93923026 0.03863481 1 1.560652 4.489949 0.636214 1.032424 4.618268 2.40154 4.433 +Mn Mn3 1 0.67379322 0.56076980 0.53863455 1 1.560611 4.489966 0.63621 1.032368 4.618274 2.401585 4.433 +H H4 1 0.68857698 0.34175302 0.40879459 1 0.13732 0.001332 0.123109 0.095973 0.000431 1.014376 0.001 +H H5 1 0.71120715 0.27349399 0.32431457 1 0.138659 0.000514 0.119399 0.148445 0.000246 0.989979 0.0 +H H6 1 0.06637198 0.37694100 0.25945439 1 0.154933 0.000472 0.117445 0.151244 0.000232 1.022454 0.0 +H H7 1 0.07226455 0.44118627 0.34590686 1 0.106595 0.001309 0.120255 0.089237 0.000498 1.001844 0.001 +H H8 1 0.95122568 0.31795506 0.12131392 1 0.103223 7.3e-05 0.113505 0.118021 2e-05 0.981553 0.0 +H H9 1 0.00915292 0.24241112 0.04313972 1 0.097458 0.00028 0.112907 0.12255 -4.6e-05 0.978235 0.0 +H H10 1 0.98752254 0.03147668 0.14171008 1 0.103222 0.000588 0.106705 0.107518 0.000172 1.037555 0.0 +H H11 1 0.91409614 0.11255909 0.21441740 1 0.098139 0.000119 0.114477 0.119259 1.6e-05 0.977403 0.0 +H H12 1 0.81142502 0.15824590 0.90879498 1 0.137205 0.001332 0.123069 0.095968 0.000431 1.014414 0.001 +H H13 1 0.78879361 0.22650509 0.82431489 1 0.138679 0.000514 0.119408 0.148472 0.000246 0.989961 0.0 +H H14 1 0.43363320 0.12305873 0.75945478 1 0.154913 0.000472 0.117469 0.151261 0.000232 1.022404 0.0 +H H15 1 0.42773541 0.05881231 0.84590692 1 0.106631 0.001309 0.120285 0.089275 0.000498 1.001873 0.001 +H H16 1 0.54877351 0.18204588 0.62131518 1 0.103224 7.3e-05 0.113499 0.117995 2e-05 0.981536 0.0 +H H17 1 0.49084216 0.25758902 0.54314035 1 0.09731 0.00028 0.112932 0.122547 -4.6e-05 0.978263 0.0 +H H18 1 0.51247224 0.46852373 0.64171063 1 0.103225 0.000588 0.106712 0.107538 0.000172 1.037534 0.0 +H H19 1 0.58590582 0.38744068 0.71441681 1 0.098135 0.000119 0.114477 0.119249 1.6e-05 0.977425 0.0 +H H20 1 0.31141840 0.65824349 0.59120531 1 0.137198 0.001331 0.123099 0.095975 0.000431 1.014428 0.001 +H H21 1 0.28879084 0.72650400 0.67568452 1 0.138711 0.000514 0.119416 0.148487 0.000246 0.989935 0.0 +H H22 1 0.93363104 0.62305944 0.74054430 1 0.154953 0.000472 0.11746 0.151211 0.000232 1.022449 0.0 +H H23 1 0.92773565 0.55881220 0.65409344 1 0.106633 0.001309 0.120291 0.089303 0.000498 1.001851 0.001 +H H24 1 0.04877713 0.68204490 0.87868516 1 0.103237 7.3e-05 0.113505 0.118007 2e-05 0.981523 0.0 +H H25 1 0.99084346 0.75758785 0.95685977 1 0.097465 0.00028 0.112952 0.122616 -4.6e-05 0.978186 0.0 +H H26 1 0.01246820 0.96852327 0.85829022 1 0.103243 0.000588 0.106712 0.107513 0.000172 1.037566 0.0 +H H27 1 0.08590304 0.88744185 0.78558370 1 0.09816 0.000119 0.114491 0.119244 1.6e-05 0.977481 0.0 +H H28 1 0.18858020 0.84175504 0.09120612 1 0.13721 0.001332 0.123089 0.095974 0.000431 1.014425 0.001 +H H29 1 0.21121141 0.77349536 0.17568621 1 0.138678 0.000515 0.119427 0.148474 0.000246 0.989981 0.0 +H H30 1 0.56637324 0.87694023 0.24054552 1 0.154948 0.000472 0.117463 0.151263 0.000232 1.022431 0.0 +H H31 1 0.57226298 0.94118666 0.15409297 1 0.106647 0.001309 0.120288 0.089276 0.000498 1.001828 0.001 +H H32 1 0.45122568 0.81795505 0.37868672 1 0.103223 7.3e-05 0.113504 0.117982 2e-05 0.981589 0.0 +H H33 1 0.50915643 0.74241044 0.45685995 1 0.09746 0.00028 0.112901 0.122524 -4.6e-05 0.978292 0.0 +H H34 1 0.48752513 0.53147771 0.35828927 1 0.103238 0.000588 0.106713 0.107556 0.000172 1.037531 0.0 +H H35 1 0.41409779 0.61256124 0.28558349 1 0.098149 0.000119 0.114461 0.119262 1.6e-05 0.977402 0.0 +C C36 1 0.55394694 0.34764585 0.37482060 1 0.490644 0.009116 0.056443 0.110491 0.007015 3.926918 0.006 +C C37 1 0.56553395 0.30988761 0.32834205 1 -0.001319 -0.00104 -0.071681 -0.19509 -0.001677 3.904004 -0.001 +C C38 1 0.38852659 0.32056514 0.28639729 1 0.251283 0.007888 0.115164 0.249005 0.006229 3.993041 0.005 +C C39 1 0.20890769 0.36844092 0.29148089 1 0.020344 -0.000887 -0.074979 -0.198391 -0.00147 3.911338 -0.001 +C C40 1 0.21071550 0.40359941 0.33950373 1 0.488835 0.008995 0.053351 0.105039 0.006999 3.952745 0.006 +C C41 1 0.59491357 0.30092602 0.20012077 1 1.327584 0.001708 0.244907 0.452573 0.001456 4.099522 0.001 +C C42 1 0.61973156 0.25615276 0.15436966 1 0.006353 0.004131 -0.017628 -0.089188 0.003257 4.027835 0.003 +C C43 1 0.44995639 0.19629727 0.15004579 1 -0.024066 -0.00038 0.005817 0.035839 -0.000591 3.979411 -0.001 +C C44 1 0.24312830 0.18087149 0.18887222 1 -0.017594 0.008061 -0.017038 -0.092654 0.006388 4.026654 0.005 +C C45 1 0.20453013 0.22557159 0.23420968 1 1.321729 0.002865 0.244743 0.45316 0.002334 4.092765 0.001 +C C46 1 0.82096889 0.27216447 0.11654536 1 -0.045639 0.001297 -0.070219 -0.068773 0.00102 3.978327 0.0 +C C47 1 0.85293569 0.22992246 0.07321178 1 -0.026695 0.004853 -0.079755 -0.099787 0.003715 3.973527 0.003 +C C48 1 0.68755752 0.17133798 0.06692874 1 -0.025605 0.004106 0.010363 -0.034963 0.002546 3.871739 0.002 +C C49 1 0.48710699 0.15160701 0.10655512 1 0.042465 0.005591 0.011199 0.038618 0.004079 3.908683 0.004 +C C50 1 0.32284445 0.08999997 0.10641582 1 -0.028007 0.004114 0.010276 -0.036313 0.001728 3.889173 0.001 +C C51 1 0.11654829 0.07760851 0.14393238 1 -0.005379 0.008568 -0.081265 -0.102319 0.006425 3.966041 0.005 +C C52 1 0.07447815 0.12280224 0.18475700 1 0.038552 0.000698 -0.065327 -0.054202 0.000356 3.95279 0.0 +C C53 1 0.38086563 0.03333852 0.07117506 1 1.568503 0.046264 0.240664 0.606764 0.04382 4.147674 0.039 +C C54 1 0.72705084 0.13571595 0.01473582 1 1.62192 0.026219 0.232147 0.609721 0.025283 4.180119 0.024 +C C55 1 0.94604692 0.15235215 0.87482056 1 0.49076 0.009116 0.05653 0.110568 0.007015 3.926869 0.006 +C C56 1 0.93446677 0.19011146 0.82834156 1 -0.000724 -0.00104 -0.071759 -0.195215 -0.001677 3.903956 -0.001 +C C57 1 0.11147814 0.17943405 0.78639732 1 0.25049 0.007888 0.115247 0.249067 0.006229 3.993009 0.005 +C C58 1 0.29109478 0.13155777 0.79148132 1 0.020532 -0.000887 -0.074985 -0.198311 -0.00147 3.911398 -0.001 +C C59 1 0.28928290 0.09640017 0.83950339 1 0.488766 0.008994 0.053297 0.104948 0.006998 3.952956 0.006 +C C60 1 0.90509074 0.19907428 0.70012190 1 1.327621 0.001708 0.244911 0.452561 0.001456 4.099602 0.001 +C C61 1 0.88027297 0.24384713 0.65436993 1 0.006353 0.004132 -0.017641 -0.08919 0.003257 4.027922 0.003 +C C62 1 0.05004797 0.30370317 0.65004610 1 -0.024138 -0.000379 0.005798 0.035743 -0.000591 3.97954 -0.001 +C C63 1 0.25686927 0.31912788 0.68887125 1 -0.017545 0.00806 -0.01701 -0.092572 0.006387 4.026419 0.005 +C C64 1 0.29547689 0.27442720 0.73421075 1 1.32116 0.002865 0.244699 0.453148 0.002334 4.092637 0.001 +C C65 1 0.67903235 0.22783648 0.61654652 1 -0.045452 0.001298 -0.07017 -0.068639 0.00102 3.978192 0.0 +C C66 1 0.64705992 0.27007857 0.57321291 1 -0.02672 0.004853 -0.079799 -0.099878 0.003716 3.973532 0.003 +C C67 1 0.81244137 0.32866109 0.56692894 1 -0.025634 0.004106 0.010345 -0.034952 0.002546 3.871721 0.002 +C C68 1 0.01289294 0.34839154 0.60655540 1 0.042447 0.00559 0.011202 0.038653 0.004079 3.908758 0.004 +C C69 1 0.17715327 0.40999809 0.60641678 1 -0.027911 0.004114 0.010233 -0.036396 0.001728 3.889145 0.001 +C C70 1 0.38344808 0.42239194 0.64393407 1 -0.005366 0.008566 -0.081247 -0.102267 0.006423 3.965912 0.005 +C C71 1 0.42552388 0.37719813 0.68475710 1 0.038522 0.000698 -0.065362 -0.054264 0.000356 3.952683 0.0 +C C72 1 0.11913060 0.46666009 0.57117598 1 1.568495 0.046256 0.240652 0.606801 0.043811 4.147755 0.039 +C C73 1 0.77294711 0.36428470 0.51473720 1 1.621886 0.026221 0.232128 0.609747 0.025284 4.180065 0.024 +C C74 1 0.44604903 0.65235213 0.62517889 1 0.490749 0.009116 0.056448 0.110445 0.007015 3.926964 0.006 +C C75 1 0.43446625 0.69011086 0.67165784 1 -0.000741 -0.001041 -0.071732 -0.195144 -0.001678 3.903917 -0.001 +C C76 1 0.61148005 0.67943432 0.71360260 1 0.250509 0.007889 0.115225 0.249029 0.006229 3.993074 0.005 +C C77 1 0.79109492 0.63155854 0.70851780 1 0.020446 -0.000887 -0.07496 -0.198216 -0.00147 3.911428 -0.001 +C C78 1 0.78927665 0.59639907 0.66049657 1 0.488846 0.008995 0.053264 0.104856 0.006999 3.952954 0.006 +C C79 1 0.40509810 0.69907590 0.79987711 1 1.327428 0.001709 0.245024 0.452785 0.001457 4.099442 0.001 +C C80 1 0.38027891 0.74384621 0.84562943 1 0.006361 0.004132 -0.017658 -0.089225 0.003257 4.027898 0.003 +C C81 1 0.55004844 0.80370269 0.84995371 1 -0.024169 -0.00038 0.005805 0.035813 -0.000591 3.979326 -0.001 +C C82 1 0.75686827 0.81912797 0.81112686 1 -0.017461 0.00806 -0.017034 -0.092704 0.006388 4.026458 0.005 +C C83 1 0.79548094 0.77442885 0.76578740 1 1.321319 0.002866 0.244804 0.453425 0.002334 4.092348 0.001 +C C84 1 0.17903976 0.72783499 0.88345454 1 -0.045657 0.001298 -0.070219 -0.068721 0.00102 3.978382 0.0 +C C85 1 0.14706673 0.77007651 0.92678771 1 -0.026695 0.004853 -0.079777 -0.099914 0.003715 3.97364 0.003 +C C86 1 0.31244671 0.82866049 0.93307156 1 -0.025606 0.004107 0.010322 -0.034966 0.002547 3.871763 0.002 +C C87 1 0.51289140 0.84839196 0.89344437 1 0.042465 0.005591 0.011202 0.038612 0.004079 3.908691 0.004 +C C88 1 0.67715192 0.90999900 0.89358408 1 -0.027992 0.004114 0.010266 -0.036298 0.001728 3.889161 0.001 +C C89 1 0.88344627 0.92239096 0.85606751 1 -0.005389 0.008567 -0.081254 -0.102296 0.006424 3.966066 0.005 +C C90 1 0.92551903 0.87719870 0.81524250 1 0.038528 0.000698 -0.065365 -0.054207 0.000356 3.952781 0.0 +C C91 1 0.61912712 0.96666143 0.92882483 1 1.56853 0.046264 0.240648 0.606744 0.043821 4.147689 0.039 +C C92 1 0.27294735 0.86428253 0.98526407 1 1.621707 0.026222 0.232213 0.609819 0.025282 4.180062 0.024 +C C93 1 0.05395368 0.84764731 0.12518014 1 0.490814 0.009115 0.056437 0.110454 0.007015 3.927026 0.006 +C C94 1 0.06554046 0.80988948 0.17165873 1 -0.000791 -0.00104 -0.071691 -0.195064 -0.001677 3.904022 -0.001 +C C95 1 0.88853091 0.82056640 0.21360338 1 0.250666 0.007888 0.1152 0.249022 0.006229 3.992949 0.005 +C C96 1 0.70890985 0.86844169 0.20851858 1 0.02034 -0.000887 -0.074949 -0.198322 -0.00147 3.911285 -0.001 +C C97 1 0.71071991 0.90359978 0.16049610 1 0.488789 0.008994 0.053285 0.104961 0.006998 3.95277 0.006 +C C98 1 0.09491045 0.80092666 0.29987961 1 1.327371 0.001709 0.244874 0.4525 0.001457 4.099556 0.001 +C C99 1 0.11972259 0.75615479 0.34563198 1 0.006417 0.004131 -0.017671 -0.089102 0.003257 4.027752 0.003 +C C100 1 0.94994940 0.69629827 0.34995500 1 -0.024118 -0.000379 0.005799 0.035707 -0.000591 3.979496 -0.001 +C C101 1 0.74312428 0.68087404 0.31112905 1 -0.017553 0.00806 -0.017006 -0.092561 0.006388 4.026579 0.005 +C C102 1 0.70451827 0.72557374 0.26578995 1 1.321117 0.002866 0.244696 0.453179 0.002334 4.092649 0.001 +C C103 1 0.32096321 0.77216544 0.38345498 1 -0.045819 0.001298 -0.070166 -0.068668 0.00102 3.978267 0.0 +C C104 1 0.35293504 0.72992188 0.42678779 1 -0.02652 0.004853 -0.079733 -0.099799 0.003716 3.973577 0.003 +C C105 1 0.18755741 0.67133887 0.43307176 1 -0.02583 0.004107 0.010352 -0.034932 0.002547 3.871745 0.002 +C C106 1 0.98710202 0.65160891 0.39344571 1 0.042545 0.005591 0.011183 0.038611 0.004079 3.908718 0.004 +C C107 1 0.82284330 0.59000138 0.39358392 1 -0.027986 0.004115 0.010258 -0.036375 0.001729 3.889186 0.001 +C C108 1 0.61654970 0.57761048 0.35606663 1 -0.005304 0.008567 -0.081275 -0.102317 0.006424 3.966106 0.005 +C C109 1 0.57447389 0.62280429 0.31524360 1 0.038457 0.000698 -0.065323 -0.054282 0.000356 3.952695 0.0 +C C110 1 0.88086819 0.53333986 0.42882472 1 1.568613 0.046262 0.240646 0.60678 0.04382 4.147702 0.039 +C C111 1 0.22705187 0.63571575 0.48526430 1 1.62185 0.026223 0.232147 0.609725 0.025284 4.180073 0.024 +N N112 1 0.37852010 0.39361147 0.38074321 1 -1.272539 0.051832 -0.319418 -0.272999 0.036058 3.508436 0.015 +N N113 1 0.39461218 0.28126492 0.23832611 1 -1.17317 0.000699 -0.230123 -0.228261 0.000126 3.581465 0.0 +N N114 1 0.12147974 0.10638755 0.88074332 1 -1.272522 0.051831 -0.31946 -0.273079 0.036059 3.508452 0.015 +N N115 1 0.10538896 0.21873436 0.73832651 1 -1.172505 0.000699 -0.230151 -0.228297 0.000126 3.581561 0.0 +N N116 1 0.62147789 0.60638652 0.61925668 1 -1.272573 0.05183 -0.319444 -0.272998 0.036056 3.508466 0.015 +N N117 1 0.60539305 0.71873602 0.76167177 1 -1.172689 0.000699 -0.230137 -0.228387 0.000126 3.581519 0.0 +N N118 1 0.87852268 0.89361142 0.11925657 1 -1.272567 0.051831 -0.319445 -0.273065 0.036058 3.508446 0.015 +N N119 1 0.89461164 0.78126510 0.26167379 1 -1.17227 0.000699 -0.230152 -0.22831 0.000126 3.581431 0.0 +O O120 1 0.19510771 0.00804139 0.03938986 1 -1.227643 0.09115 -0.299317 -0.582729 0.067368 2.462457 0.031 +O O121 1 0.61075809 0.01253560 0.07718948 1 -1.177611 0.070622 -0.281021 -0.536601 0.050384 2.348254 0.034 +O O122 1 0.52322078 0.11877646 0.98541388 1 -1.208184 0.072331 -0.30891 -0.570163 0.052686 2.36986 0.036 +O O123 1 0.97101336 0.13111541 0.00151989 1 -1.186188 0.069614 -0.304846 -0.560941 0.049387 2.370978 0.035 +O O124 1 0.73984952 0.35309729 0.20629144 1 -1.128633 0.002679 -0.283146 -0.460554 0.002014 2.121196 0.002 +O O125 1 0.02164447 0.21624416 0.26784376 1 -1.130154 0.004269 -0.284434 -0.461953 0.003229 2.099033 0.003 +O O126 1 0.30487915 0.49195827 0.53938988 1 -1.227497 0.091138 -0.299253 -0.582716 0.067366 2.462609 0.031 +O O127 1 0.88924050 0.48746296 0.57718988 1 -1.177747 0.07062 -0.281037 -0.536612 0.050381 2.348246 0.034 +O O128 1 0.97677488 0.38122330 0.48541335 1 -1.208124 0.072332 -0.308915 -0.570162 0.052685 2.369854 0.036 +O O129 1 0.52898692 0.36888576 0.50151974 1 -1.186176 0.069612 -0.304791 -0.560898 0.049385 2.370976 0.035 +O O130 1 0.76015070 0.14690300 0.70629227 1 -1.128614 0.002679 -0.283137 -0.460538 0.002014 2.121246 0.002 +O O131 1 0.47836224 0.28375457 0.76784396 1 -1.130289 0.004268 -0.284368 -0.461916 0.003228 2.099004 0.003 +O O132 1 0.80488283 0.99195808 0.96061124 1 -1.227568 0.091149 -0.299286 -0.582735 0.067366 2.462521 0.031 +O O133 1 0.38923667 0.98746436 0.92281082 1 -1.177677 0.070622 -0.281013 -0.536575 0.050384 2.348182 0.034 +O O134 1 0.47677780 0.88122300 0.01458601 1 -1.207943 0.072326 -0.308958 -0.570254 0.052685 2.369917 0.036 +O O135 1 0.02898361 0.86888504 0.99847920 1 -1.186174 0.069611 -0.304825 -0.560895 0.049385 2.370919 0.035 +O O136 1 0.26016134 0.64690266 0.79370765 1 -1.128528 0.002679 -0.283217 -0.460665 0.002014 2.121246 0.002 +O O137 1 0.97836096 0.78375727 0.73215371 1 -1.130251 0.004269 -0.284472 -0.462079 0.003228 2.098831 0.003 +O O138 1 0.69511400 0.50804267 0.46061122 1 -1.227611 0.09115 -0.29927 -0.582693 0.067364 2.462479 0.031 +O O139 1 0.11075567 0.51253551 0.42281123 1 -1.177713 0.070625 -0.281017 -0.536583 0.050384 2.348303 0.034 +O O140 1 0.02322189 0.61877665 0.51458654 1 -1.207973 0.072327 -0.30889 -0.570129 0.052684 2.36985 0.036 +O O141 1 0.47101408 0.63111469 0.49848016 1 -1.186192 0.069615 -0.304854 -0.560936 0.049387 2.370945 0.035 +O O142 1 0.23985050 0.85309794 0.29370924 1 -1.128639 0.002679 -0.283088 -0.460512 0.002014 2.12126 0.002 +O O143 1 0.52163513 0.71624686 0.23215513 1 -1.130323 0.004269 -0.284399 -0.461966 0.003228 2.098908 0.003 diff --git a/qmof_database/relaxed_structures/qmof-47cbbc2.cif b/qmof_database/relaxed_structures/qmof-47cbbc2.cif new file mode 100644 index 0000000000000000000000000000000000000000..94badb788514115edda8b93f6372bc7f677b76f6 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-47cbbc2.cif @@ -0,0 +1,111 @@ +# generated using pymatgen +data_NaH7C2(N2O)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.93748755 +_cell_length_b 6.86093673 +_cell_length_c 11.99336941 +_cell_angle_alpha 90.00014363 +_cell_angle_beta 89.99985784 +_cell_angle_gamma 90.00000323 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural NaH7C2(N2O)2 +_chemical_formula_sum 'Na4 H28 C8 N16 O8' +_cell_volume 570.85635671 +_cell_formula_units_Z 4 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Na Na0 1 0.13990357 0.25000095 0.72411436 1 0 0.879657 0 0.395421 0 0 0.816945 0 0.572579 0 0 0.828798 0 0.549462 0 0 0.650641 0.808412 0 0.588929 0 +Na Na1 1 0.36009530 0.75000159 0.22411579 1 0 0.87967 0 0.395394 0 0 0.816966 0 0.572522 0 0 0.828828 0 0.549411 0 0 0.650644 0.808441 0 0.588875 0 +Na Na2 1 0.86009464 0.75000174 0.27588320 1 0 0.879664 0 0.395401 0 0 0.816962 0 0.572528 0 0 0.828822 0 0.549417 0 0 0.650652 0.808437 0 0.588881 0 +Na Na3 1 0.63990436 0.25000110 0.77588427 1 0 0.879664 0 0.395404 0 0 0.816968 0 0.572533 0 0 0.828824 0 0.549416 0 0 0.650649 0.808438 0 0.588882 0 +H H4 1 0.92806775 0.92072586 0.77646320 1 0 0.387567 0 0.934022 0 0 0.350053 0 1.011004 0 0 0.360057 0 0.996436 0 0 0.285744 0.343031 0 1.021219 0 +H H5 1 0.57193413 0.07927844 0.27646324 1 0 0.387575 0 0.934016 0 0 0.350056 0 1.011009 0 0 0.360062 0 0.996439 0 0 0.285729 0.343035 0 1.021224 0 +H H6 1 0.07193478 0.42072583 0.22353627 1 0 0.387579 0 0.933995 0 0 0.350066 0 1.010974 0 0 0.36007 0 0.996406 0 0 0.285753 0.343046 0 1.021186 0 +H H7 1 0.42806121 0.57927817 0.72353323 1 0 0.387539 0 0.934061 0 0 0.350027 0 1.011037 0 0 0.36003 0 0.996469 0 0 0.285711 0.343005 0 1.021252 0 +H H8 1 0.07193623 0.07927683 0.22353602 1 0 0.387553 0 0.934038 0 0 0.350044 0 1.011018 0 0 0.360048 0 0.996448 0 0 0.285733 0.343022 0 1.021233 0 +H H9 1 0.42806841 0.92072425 0.72353432 1 0 0.387579 0 0.934008 0 0 0.350061 0 1.010994 0 0 0.360065 0 0.996426 0 0 0.285735 0.34304 0 1.021208 0 +H H10 1 0.92806055 0.57927686 0.77646462 1 0 0.387569 0 0.934027 0 0 0.350059 0 1.011 0 0 0.360061 0 0.996434 0 0 0.285747 0.343038 0 1.021214 0 +H H11 1 0.57193557 0.42072598 0.27646265 1 0 0.387524 0 0.934066 0 0 0.35001 0 1.011048 0 0 0.360015 0 0.996479 0 0 0.28573 0.342989 0 1.021263 0 +H H12 1 0.82684692 0.92441898 0.65977547 1 0 0.388473 0 0.926263 0 0 0.35223 0 1.004614 0 0 0.361719 0 0.990801 0 0 0.289433 0.345555 0 1.014325 0 +H H13 1 0.67315546 0.07558336 0.15977535 1 0 0.38853 0 0.926322 0 0 0.352275 0 1.004601 0 0 0.361765 0 0.990784 0 0 0.289456 0.345601 0 1.014311 0 +H H14 1 0.17315706 0.42441801 0.34022401 1 0 0.388438 0 0.926303 0 0 0.352184 0 1.004679 0 0 0.361673 0 0.990864 0 0 0.289412 0.34551 0 1.014388 0 +H H15 1 0.32683699 0.57558504 0.84022111 1 0 0.388431 0 0.926306 0 0 0.352181 0 1.004683 0 0 0.36167 0 0.990868 0 0 0.289411 0.345506 0 1.014393 0 +H H16 1 0.17315851 0.07558663 0.34022542 1 0 0.388472 0 0.926237 0 0 0.352224 0 1.004643 0 0 0.361715 0 0.990827 0 0 0.289397 0.34555 0 1.014354 0 +H H17 1 0.32684564 0.92441787 0.84022387 1 0 0.38842 0 0.926362 0 0 0.35217 0 1.004706 0 0 0.361659 0 0.990893 0 0 0.289409 0.345496 0 1.014416 0 +H H18 1 0.82683827 0.57558614 0.65977605 1 0 0.388434 0 0.926418 0 0 0.352178 0 1.004718 0 0 0.361666 0 0.990905 0 0 0.289398 0.345502 0 1.01443 0 +H H19 1 0.67315690 0.42441765 0.15977644 1 0 0.388521 0 0.926298 0 0 0.352273 0 1.004594 0 0 0.361764 0 0.990778 0 0 0.289458 0.3456 0 1.014303 0 +H H20 1 0.37077806 0.25000260 0.12326302 1 0 0.122066 0 0.966481 0 0 0.142621 0 1.028079 0 0 0.144873 0 1.025913 0 0 0.103659 0.140893 0 1.02986 0 +H H21 1 0.12922701 0.74999514 0.62327151 1 0 0.122117 0 0.966267 0 0 0.142698 0 1.027871 0 0 0.144953 0 1.025699 0 0 0.103698 0.140971 0 1.029653 0 +H H22 1 0.62922448 0.74999135 0.87673620 1 0 0.122041 0 0.966492 0 0 0.142615 0 1.028073 0 0 0.144868 0 1.025907 0 0 0.103662 0.140888 0 1.029854 0 +H H23 1 0.87077553 0.25000317 0.37673939 1 0 0.122054 0 0.966566 0 0 0.142616 0 1.028145 0 0 0.144868 0 1.025982 0 0 0.10366 0.14089 0 1.029927 0 +H H24 1 0.39533265 0.12114889 0.99561076 1 0 0.123786 0 0.963824 0 0 0.143384 0 1.028159 0 0 0.14474 0 1.027767 0 0 0.106514 0.142337 0 1.028636 0 +H H25 1 0.10467228 0.87884171 0.49561942 1 0 0.123675 0 0.96395 0 0 0.143291 0 1.028272 0 0 0.144646 0 1.027883 0 0 0.106488 0.142243 0 1.028751 0 +H H26 1 0.60466557 0.62113681 0.00438744 1 0 0.123734 0 0.963845 0 0 0.143342 0 1.028178 0 0 0.144698 0 1.027788 0 0 0.106503 0.142295 0 1.028657 0 +H H27 1 0.89533170 0.37885466 0.50439000 1 0 0.123769 0 0.963812 0 0 0.143388 0 1.028135 0 0 0.144746 0 1.027742 0 0 0.106511 0.14234 0 1.028617 0 +H H28 1 0.60466701 0.87884215 0.00438596 1 0 0.12375 0 0.96389 0 0 0.143356 0 1.028211 0 0 0.144712 0 1.027821 0 0 0.106504 0.142311 0 1.028687 0 +H H29 1 0.89533171 0.12115078 0.50438897 1 0 0.123801 0 0.963828 0 0 0.143402 0 1.028156 0 0 0.144757 0 1.027766 0 0 0.106526 0.142356 0 1.028634 0 +H H30 1 0.39533120 0.37885276 0.99560928 1 0 0.123762 0 0.963839 0 0 0.14338 0 1.028162 0 0 0.144735 0 1.027774 0 0 0.1065 0.142331 0 1.028643 0 +H H31 1 0.10467228 0.62114366 0.49561840 1 0 0.123777 0 0.963839 0 0 0.143393 0 1.028159 0 0 0.14475 0 1.027767 0 0 0.106525 0.142343 0 1.028642 0 +C C32 1 0.11910647 0.25000091 0.02371153 1 0 0.386606 0 3.745318 0 0 0.373251 0 4.015766 0 0 0.383354 0 4.033667 0 0 0.221967 0.366581 0 4.003386 0 +C C33 1 0.38089614 0.74999641 0.52371799 1 0 0.386884 0 3.744894 0 0 0.373422 0 4.015496 0 0 0.383524 0 4.0334 0 0 0.222085 0.366752 0 4.003116 0 +C C34 1 0.88090040 0.74999304 0.97628686 1 0 0.386813 0 3.744852 0 0 0.373236 0 4.015623 0 0 0.383338 0 4.033527 0 0 0.22199 0.366566 0 4.003245 0 +C C35 1 0.61910208 0.25000337 0.47628791 1 0 0.38674 0 3.744979 0 0 0.373238 0 4.015643 0 0 0.383341 0 4.033543 0 0 0.221997 0.366568 0 4.003266 0 +C C36 1 0.33170358 0.25000095 0.03502763 1 0 -0.381523 0 3.69645 0 0 -0.466558 0 3.933572 0 0 -0.468832 0 3.939538 0 0 -0.226498 -0.464882 0 3.929726 0 +C C37 1 0.16829898 0.74999204 0.53503773 1 0 -0.381543 0 3.6963 0 0 -0.466603 0 3.933456 0 0 -0.468875 0 3.939418 0 0 -0.226571 -0.46492 0 3.929596 0 +C C38 1 0.66829464 0.74998863 0.96496826 1 0 -0.381503 0 3.696016 0 0 -0.466508 0 3.933246 0 0 -0.468783 0 3.939211 0 0 -0.226499 -0.46483 0 3.929392 0 +C C39 1 0.83170789 0.25000190 0.46497067 1 0 -0.381555 0 3.696115 0 0 -0.466567 0 3.933292 0 0 -0.46884 0 3.939252 0 0 -0.226521 -0.464878 0 3.929415 0 +N N40 1 0.01919085 0.25000138 0.92747014 1 0 -0.356945 0 2.94259 0 0 -0.326037 0 3.224852 0 0 -0.338058 0 3.239476 0 0 -0.273404 -0.317913 0 3.214874 0 +N N41 1 0.48080139 0.74999912 0.42747390 1 0 -0.357112 0 2.942276 0 0 -0.32618 0 3.224608 0 0 -0.338202 0 3.239235 0 0 -0.273475 -0.318058 0 3.214635 0 +N N42 1 0.98080015 0.74999840 0.07252825 1 0 -0.35705 0 2.942536 0 0 -0.326081 0 3.224899 0 0 -0.338106 0 3.23953 0 0 -0.273485 -0.317961 0 3.214929 0 +N N43 1 0.51919395 0.25000065 0.57252782 1 0 -0.356992 0 2.942568 0 0 -0.326061 0 3.224921 0 0 -0.338087 0 3.239551 0 0 -0.273434 -0.317939 0 3.214945 0 +N N44 1 0.83208594 0.25000150 0.95724434 1 0 -0.138369 0 3.031508 0 0 -0.123453 0 3.328247 0 0 -0.123256 0 3.341002 0 0 -0.150181 -0.123177 0 3.319515 0 +N N45 1 0.66791229 0.75000357 0.45724522 1 0 -0.138314 0 3.031407 0 0 -0.12339 0 3.328148 0 0 -0.123198 0 3.340909 0 0 -0.150151 -0.123118 0 3.319422 0 +N N46 1 0.16790939 0.75000411 0.04275238 1 0 -0.138382 0 3.031586 0 0 -0.12344 0 3.32828 0 0 -0.123244 0 3.341041 0 0 -0.150152 -0.123164 0 3.319553 0 +N N47 1 0.33208593 0.25000058 0.54275317 1 0 -0.13836 0 3.031496 0 0 -0.123414 0 3.328198 0 0 -0.12322 0 3.340957 0 0 -0.150166 -0.12314 0 3.319471 0 +N N48 1 0.81879484 0.25000105 0.06722007 1 0 -0.145521 0 3.13114 0 0 -0.102196 0 3.397259 0 0 -0.107788 0 3.411862 0 0 -0.102727 -0.098164 0 3.387391 0 +N N49 1 0.68121082 0.75000527 0.56721931 1 0 -0.145624 0 3.131608 0 0 -0.102321 0 3.397726 0 0 -0.107913 0 3.412335 0 0 -0.102789 -0.098289 0 3.387858 0 +N N50 1 0.18120482 0.75000456 0.93277749 1 0 -0.145475 0 3.131545 0 0 -0.102173 0 3.397674 0 0 -0.107765 0 3.412278 0 0 -0.102669 -0.098141 0 3.387803 0 +N N51 1 0.31879460 0.25000180 0.43277908 1 0 -0.145497 0 3.13137 0 0 -0.102186 0 3.397505 0 0 -0.107776 0 3.412108 0 0 -0.102696 -0.098155 0 3.387636 0 +N N52 1 0.99815795 0.24999970 0.11137683 1 0 -0.378245 0 3.085098 0 0 -0.319383 0 3.323605 0 0 -0.334096 0 3.338137 0 0 -0.224724 -0.309346 0 3.313737 0 +N N53 1 0.50185473 0.75000098 0.61137884 1 0 -0.378265 0 3.085407 0 0 -0.319351 0 3.323921 0 0 -0.334064 0 3.33846 0 0 -0.224714 -0.309316 0 3.314057 0 +N N54 1 0.00184603 0.74999862 0.88862239 1 0 -0.378308 0 3.08525 0 0 -0.319381 0 3.323843 0 0 -0.334096 0 3.33838 0 0 -0.224763 -0.309345 0 3.313979 0 +N N55 1 0.49815502 0.25000172 0.38862372 1 0 -0.378324 0 3.085245 0 0 -0.319402 0 3.32381 0 0 -0.334115 0 3.338341 0 0 -0.224771 -0.309371 0 3.313954 0 +O O56 1 0.88002600 0.01097532 0.71799276 1 0 -0.89368 0 1.862507 0 0 -0.843263 0 2.060897 0 0 -0.858995 0 2.028824 0 0 -0.681048 -0.832127 0 2.083199 0 +O O57 1 0.61997613 0.98902873 0.21799239 1 0 -0.893741 0 1.862558 0 0 -0.8433 0 2.060761 0 0 -0.85907 0 2.028751 0 0 -0.681065 -0.832168 0 2.08307 0 +O O58 1 0.11997655 0.51097457 0.28200611 1 0 -0.893672 0 1.862528 0 0 -0.843227 0 2.060891 0 0 -0.858981 0 2.028858 0 0 -0.681046 -0.832096 0 2.083192 0 +O O59 1 0.38002208 0.48902968 0.78200384 1 0 -0.893613 0 1.862593 0 0 -0.843176 0 2.060968 0 0 -0.858929 0 2.028936 0 0 -0.680981 -0.83204 0 2.083269 0 +O O60 1 0.11997222 0.98903029 0.28200646 1 0 -0.893646 0 1.862482 0 0 -0.84324 0 2.060772 0 0 -0.858997 0 2.028742 0 0 -0.681008 -0.832108 0 2.083078 0 +O O61 1 0.38002353 0.01097251 0.78200600 1 0 -0.893645 0 1.862586 0 0 -0.843213 0 2.060947 0 0 -0.858954 0 2.028888 0 0 -0.681016 -0.832076 0 2.083247 0 +O O62 1 0.88002023 0.48902958 0.71799478 1 0 -0.893656 0 1.86265 0 0 -0.843196 0 2.060915 0 0 -0.858968 0 2.028927 0 0 -0.681014 -0.83206 0 2.083216 0 +O O63 1 0.61997326 0.51097447 0.21799121 1 0 -0.893675 0 1.862584 0 0 -0.843265 0 2.060845 0 0 -0.859007 0 2.028783 0 0 -0.681066 -0.832133 0 2.083151 0 diff --git a/qmof_database/relaxed_structures/qmof-4db34af.cif b/qmof_database/relaxed_structures/qmof-4db34af.cif new file mode 100644 index 0000000000000000000000000000000000000000..7a82fdf9c75d415629de51c185f92cf98aca6fcc --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-4db34af.cif @@ -0,0 +1,119 @@ +# generated using pymatgen +data_CdH14C14N2O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.19271273 +_cell_length_b 7.93013142 +_cell_length_c 17.23603350 +_cell_angle_alpha 88.76081608 +_cell_angle_beta 107.40009016 +_cell_angle_gamma 111.56995946 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH14C14N2O5 +_chemical_formula_sum 'Cd2 H28 C28 N4 O10' +_cell_volume 747.41803559 +_cell_formula_units_Z 2 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cd Cd0 1 0.00348680 0.76237036 0.75420898 1 0 1.142932 0 1.609006 0 0 0.967209 0 2.04284 0 0 1.023307 0 1.990935 0 0 0.754029 0.927501 0 2.078061 0 +Cd Cd1 1 0.99650336 0.23762504 0.24579397 1 0 1.142934 0 1.609026 0 0 0.967212 0 2.042871 0 0 1.02331 0 1.990965 0 0 0.754059 0.927507 0 2.07809 0 +H H2 1 0.65834021 0.23651024 0.55199131 1 0 0.090723 0 0.977644 0 0 0.09865 0 1.046577 0 0 0.101784 0 1.043994 0 0 0.099696 0.096369 0 1.048476 0 +H H3 1 0.34164202 0.76348019 0.44800220 1 0 0.090646 0 0.977529 0 0 0.098682 0 1.046367 0 0 0.101816 0 1.043785 0 0 0.099654 0.096401 0 1.048264 0 +H H4 1 0.35057062 0.05426716 0.42255804 1 0 0.100328 0 0.947029 0 0 0.114001 0 1.00388 0 0 0.117188 0 1.002578 0 0 0.102735 0.111726 0 1.004984 0 +H H5 1 0.64941168 0.94571906 0.57743775 1 0 0.100532 0 0.947084 0 0 0.114206 0 1.003893 0 0 0.117392 0 1.002592 0 0 0.102821 0.111934 0 1.004992 0 +H H6 1 0.83461269 0.26665925 0.45663154 1 0 0.103803 0 0.957408 0 0 0.116701 0 1.016046 0 0 0.119261 0 1.015679 0 0 0.105707 0.114858 0 1.016452 0 +H H7 1 0.16539070 0.73332520 0.54337349 1 0 0.103833 0 0.957169 0 0 0.116744 0 1.015808 0 0 0.119311 0 1.015433 0 0 0.105676 0.114899 0 1.016215 0 +H H8 1 0.13775931 0.44113052 0.58684972 1 0 0.105429 0 0.957344 0 0 0.113048 0 1.023821 0 0 0.116936 0 1.020281 0 0 0.103246 0.110193 0 1.026455 0 +H H9 1 0.86224663 0.55889673 0.41314562 1 0 0.105355 0 0.957686 0 0 0.113043 0 1.024059 0 0 0.11692 0 1.02053 0 0 0.103229 0.110188 0 1.026697 0 +H H10 1 0.91735790 0.93777721 0.34114552 1 0 0.32305 0 0.864411 0 0 0.317599 0 0.909414 0 0 0.323149 0 0.906035 0 0 0.316771 0.31369 0 0.911772 0 +H H11 1 0.08262141 0.06220207 0.65885226 1 0 0.323155 0 0.864594 0 0 0.317731 0 0.909526 0 0 0.323282 0 0.90614 0 0 0.316838 0.313822 0 0.91189 0 +H H12 1 0.72933501 0.03584636 0.34991355 1 0 0.319557 0 0.865407 0 0 0.314656 0 0.910243 0 0 0.320253 0 0.906702 0 0 0.316094 0.31068 0 0.912804 0 +H H13 1 0.27064986 0.96414911 0.65008781 1 0 0.31952 0 0.865334 0 0 0.314545 0 0.910278 0 0 0.320139 0 0.906744 0 0 0.31605 0.310567 0 0.912838 0 +H H14 1 0.40366627 0.31553267 0.96608393 1 0 0.084006 0 0.996819 0 0 0.092678 0 1.065363 0 0 0.095466 0 1.063345 0 0 0.097996 0.090464 0 1.067182 0 +H H15 1 0.59634864 0.68447237 0.03391939 1 0 0.084035 0 0.996873 0 0 0.092705 0 1.065394 0 0 0.09549 0 1.063383 0 0 0.097988 0.090491 0 1.067212 0 +H H16 1 0.38052000 0.46318026 0.08847557 1 0 0.104977 0 0.948754 0 0 0.117216 0 1.006659 0 0 0.120963 0 1.004297 0 0 0.103391 0.114571 0 1.008483 0 +H H17 1 0.61948760 0.53681654 0.91152822 1 0 0.105032 0 0.948728 0 0 0.117308 0 1.006595 0 0 0.121064 0 1.004231 0 0 0.103395 0.11466 0 1.008424 0 +H H18 1 0.60259701 0.16314116 0.01186032 1 0 0.107142 0 0.964697 0 0 0.119805 0 1.023736 0 0 0.122378 0 1.023348 0 0 0.105845 0.117752 0 1.024546 0 +H H19 1 0.39741456 0.83685549 0.98814669 1 0 0.107191 0 0.964547 0 0 0.119788 0 1.023673 0 0 0.122427 0 1.023193 0 0 0.105822 0.117736 0 1.024483 0 +H H20 1 0.62480499 0.02444299 0.89048617 1 0 0.104466 0 0.964705 0 0 0.116026 0 1.025372 0 0 0.119089 0 1.0226 0 0 0.104752 0.113821 0 1.027398 0 +H H21 1 0.37520801 0.97557998 0.10951316 1 0 0.104346 0 0.964728 0 0 0.115925 0 1.025385 0 0 0.118989 0 1.022608 0 0 0.104663 0.113721 0 1.027409 0 +H H22 1 0.10963437 0.53331885 0.14637375 1 0 0.320687 0 0.8683 0 0 0.314685 0 0.913767 0 0 0.319967 0 0.911125 0 0 0.314136 0.310941 0 0.915655 0 +H H23 1 0.89039412 0.46667668 0.85362994 1 0 0.320772 0 0.868205 0 0 0.314742 0 0.9137 0 0 0.320024 0 0.911057 0 0 0.31413 0.311 0 0.915589 0 +H H24 1 0.81094206 0.40962015 0.12139118 1 0 0.317504 0 0.88334 0 0 0.309484 0 0.933568 0 0 0.315101 0 0.930066 0 0 0.305855 0.305484 0 0.936086 0 +H H25 1 0.18908021 0.59039731 0.87860999 1 0 0.317783 0 0.883379 0 0 0.309779 0 0.933536 0 0 0.315397 0 0.930032 0 0 0.306001 0.305778 0 0.936058 0 +H H26 1 0.54277143 0.82076835 0.79627593 1 0 0.431202 0 0.871808 0 0 0.398404 0 0.939084 0 0 0.410195 0 0.921867 0 0 0.284452 0.39003 0 0.951265 0 +H H27 1 0.45723053 0.17922860 0.20372449 1 0 0.431316 0 0.87169 0 0 0.398527 0 0.938947 0 0 0.410316 0 0.92173 0 0 0.284496 0.390171 0 0.951115 0 +H H28 1 0.38958860 0.64289236 0.73915730 1 0 0.441823 0 0.846486 0 0 0.413455 0 0.904747 0 0 0.424751 0 0.888153 0 0 0.293471 0.405392 0 0.916586 0 +H H29 1 0.61039991 0.35710878 0.26084036 1 0 0.441816 0 0.846501 0 0 0.413444 0 0.904769 0 0 0.424741 0 0.888172 0 0 0.293477 0.405378 0 0.91661 0 +C C30 1 0.61538406 0.47754223 0.64783407 1 0 0.63084 0 3.954416 0 0 0.584323 0 4.242049 0 0 0.618577 0 4.236842 0 0 0.185071 0.56114 0 4.244695 0 +C C31 1 0.38460079 0.52245479 0.35216382 1 0 0.630726 0 3.9547 0 0 0.58428 0 4.242266 0 0 0.61853 0 4.237068 0 0 0.185058 0.561099 0 4.244911 0 +C C32 1 0.41948446 0.35106194 0.57740985 1 0 -0.08906 0 3.782414 0 0 -0.06929 0 4.021019 0 0 -0.079297 0 4.044805 0 0 -0.032771 -0.063041 0 4.005221 0 +C C33 1 0.58052078 0.64893548 0.42258211 1 0 -0.089019 0 3.782265 0 0 -0.069376 0 4.021047 0 0 -0.079378 0 4.044832 0 0 -0.032846 -0.063133 0 4.005261 0 +C C34 1 0.47525055 0.23874925 0.53126729 1 0 -0.061623 0 3.767407 0 0 -0.087779 0 4.023382 0 0 -0.084983 0 4.042796 0 0 -0.088612 -0.089286 0 4.010192 0 +C C35 1 0.52477088 0.76126469 0.46872328 1 0 -0.061493 0 3.767183 0 0 -0.087695 0 4.023134 0 0 -0.084907 0 4.042557 0 0 -0.088483 -0.0892 0 4.009947 0 +C C36 1 0.30446821 0.13806968 0.45931930 1 0 -0.177339 0 3.737939 0 0 -0.195661 0 3.995138 0 0 -0.202721 0 4.016656 0 0 -0.101129 -0.191105 0 3.980691 0 +C C37 1 0.69550980 0.86192428 0.54068440 1 0 -0.177814 0 3.73817 0 0 -0.196135 0 3.995433 0 0 -0.203193 0 4.016942 0 0 -0.101373 -0.191581 0 3.980996 0 +C C38 1 0.07311698 0.14837623 0.43204413 1 0 0.294549 0 3.811613 0 0 0.289633 0 4.060676 0 0 0.298571 0 4.083059 0 0 0.08973 0.283644 0 4.045418 0 +C C39 1 0.92684748 0.85160450 0.56795073 1 0 0.294729 0 3.811607 0 0 0.289784 0 4.060673 0 0 0.298725 0 4.083054 0 0 0.08973 0.283792 0 4.045415 0 +C C40 1 0.01375864 0.25709042 0.47854446 1 0 -0.175815 0 3.726015 0 0 -0.192756 0 3.978827 0 0 -0.199667 0 4.000498 0 0 -0.098711 -0.188214 0 3.964198 0 +C C41 1 0.98622390 0.74291516 0.52144637 1 0 -0.176107 0 3.72607 0 0 -0.193041 0 3.978906 0 0 -0.199954 0 4.000566 0 0 -0.098742 -0.188493 0 3.964273 0 +C C42 1 0.18463511 0.35632857 0.55091045 1 0 -0.053855 0 3.731121 0 0 -0.079859 0 3.985871 0 0 -0.076762 0 4.003854 0 0 -0.085475 -0.081605 0 3.97373 0 +C C43 1 0.81535433 0.64365799 0.44907952 1 0 -0.053512 0 3.731382 0 0 -0.079532 0 3.98612 0 0 -0.076426 0 4.004106 0 0 -0.085258 -0.08128 0 3.973985 0 +C C44 1 0.03517524 0.05545150 0.85225301 1 0 0.633226 0 3.946818 0 0 0.585968 0 4.235846 0 0 0.620455 0 4.23003 0 0 0.187118 0.562597 0 4.23887 0 +C C45 1 0.96483769 0.94455626 0.14775019 1 0 0.633319 0 3.946628 0 0 0.586082 0 4.235634 0 0 0.620569 0 4.229817 0 0 0.187118 0.56271 0 4.238661 0 +C C46 1 0.01751723 0.15840283 0.91998088 1 0 -0.100217 0 3.792811 0 0 -0.078881 0 4.030319 0 0 -0.08965 0 4.054427 0 0 -0.034633 -0.072051 0 4.014203 0 +C C47 1 0.98249878 0.84160766 0.08002260 1 0 -0.100306 0 3.792788 0 0 -0.078987 0 4.030312 0 0 -0.089754 0 4.054417 0 0 -0.034693 -0.072159 0 4.014196 0 +C C48 1 0.22858138 0.28465382 0.97625121 1 0 -0.062811 0 3.772595 0 0 -0.088177 0 4.026581 0 0 -0.08528 0 4.046107 0 0 -0.091352 -0.089661 0 4.01344 0 +C C49 1 0.77142685 0.71535384 0.02375335 1 0 -0.062808 0 3.772745 0 0 -0.088143 0 4.026676 0 0 -0.08525 0 4.046211 0 0 -0.091302 -0.089627 0 4.013538 0 +C C50 1 0.21615101 0.36731551 0.04411216 1 0 -0.181573 0 3.730645 0 0 -0.199491 0 3.986677 0 0 -0.206569 0 4.007385 0 0 -0.102425 -0.194955 0 3.972735 0 +C C51 1 0.78386651 0.63267825 0.95589819 1 0 -0.181675 0 3.730706 0 0 -0.199627 0 3.986736 0 0 -0.206722 0 4.007465 0 0 -0.102434 -0.19509 0 3.972792 0 +C C52 1 0.98996962 0.32559686 0.05714194 1 0 0.297498 0 3.814579 0 0 0.292629 0 4.062658 0 0 0.301939 0 4.085117 0 0 0.090235 0.286431 0 4.047221 0 +C C53 1 0.01004401 0.67441226 0.94286133 1 0 0.297677 0 3.814668 0 0 0.292813 0 4.062737 0 0 0.30212 0 4.085206 0 0 0.090263 0.286614 0 4.047304 0 +C C54 1 0.77862321 0.19995293 0.00155242 1 0 -0.175419 0 3.718016 0 0 -0.193923 0 3.9736 0 0 -0.200996 0 3.994285 0 0 -0.09848 -0.189335 0 3.960077 0 +C C55 1 0.22138197 0.80003303 0.99844986 1 0 -0.175477 0 3.717785 0 0 -0.193946 0 3.9734 0 0 -0.20106 0 3.994049 0 0 -0.098459 -0.189356 0 3.959877 0 +C C56 1 0.79240534 0.11928338 0.93336434 1 0 -0.04222 0 3.739361 0 0 -0.069429 0 3.99205 0 0 -0.065209 0 4.009724 0 0 -0.084163 -0.071978 0 3.980135 0 +C C57 1 0.20760044 0.88072029 0.06663823 1 0 -0.042064 0 3.739096 0 0 -0.069275 0 3.991767 0 0 -0.06506 0 4.00946 0 0 -0.084067 -0.071823 0 3.979848 0 +N N58 1 0.90650589 0.05804688 0.35537029 1 0 -0.664287 0 3.137456 0 0 -0.614807 0 3.371752 0 0 -0.635094 0 3.369723 0 0 -0.589502 -0.600548 0 3.372758 0 +N N59 1 0.09345731 0.94194897 0.64462236 1 0 -0.664377 0 3.137592 0 0 -0.614838 0 3.371935 0 0 -0.635128 0 3.36991 0 0 -0.589535 -0.600575 0 3.372933 0 +N N60 1 0.97825662 0.40592378 0.12725919 1 0 -0.661376 0 3.143869 0 0 -0.609548 0 3.374552 0 0 -0.630932 0 3.374606 0 0 -0.594455 -0.594476 0 3.374014 0 +N N61 1 0.02177105 0.59407571 0.87274682 1 0 -0.661875 0 3.144046 0 0 -0.610023 0 3.374757 0 0 -0.63141 0 3.374804 0 0 -0.594607 -0.594952 0 3.374227 0 +O O62 1 0.83238402 0.48056643 0.66600947 1 0 -0.644015 0 1.906975 0 0 -0.584161 0 2.130647 0 0 -0.612258 0 2.122188 0 0 -0.344769 -0.564499 0 2.135713 0 +O O63 1 0.16761701 0.51944180 0.33398404 1 0 -0.643959 0 1.907312 0 0 -0.58413 0 2.130976 0 0 -0.612222 0 2.122518 0 0 -0.344748 -0.56447 0 2.136041 0 +O O64 1 0.56358504 0.58811595 0.68528034 1 0 -0.681264 0 1.99665 0 0 -0.615189 0 2.228244 0 0 -0.643751 0 2.217286 0 0 -0.339373 -0.595117 0 2.235059 0 +O O65 1 0.43641368 0.41188671 0.31471525 1 0 -0.681214 0 1.99664 0 0 -0.61515 0 2.228197 0 0 -0.643715 0 2.21724 0 0 -0.339346 -0.595073 0 2.235007 0 +O O66 1 0.24146257 0.06985410 0.84780432 1 0 -0.634828 0 1.901331 0 0 -0.582132 0 2.12514 0 0 -0.608404 0 2.117024 0 0 -0.337624 -0.563569 0 2.12998 0 +O O67 1 0.75854263 0.93015502 0.15219828 1 0 -0.634868 0 1.901259 0 0 -0.582181 0 2.125067 0 0 -0.608453 0 2.116944 0 0 -0.3376 -0.563615 0 2.129905 0 +O O68 1 0.83375796 0.94409531 0.80107430 1 0 -0.689072 0 2.031179 0 0 -0.616031 0 2.266054 0 0 -0.646242 0 2.254416 0 0 -0.343358 -0.594784 0 2.27321 0 +O O69 1 0.16625070 0.05590276 0.19893133 1 0 -0.689115 0 2.031151 0 0 -0.616086 0 2.26603 0 0 -0.646291 0 2.254382 0 0 -0.343375 -0.594843 0 2.273195 0 +O O70 1 0.37723912 0.72014219 0.78076453 1 0 -0.858957 0 1.830964 0 0 -0.799071 0 2.020179 0 0 -0.821533 0 1.984613 0 0 -0.593525 -0.783072 0 2.044999 0 +O O71 1 0.62274672 0.27985347 0.21923342 1 0 -0.859045 0 1.830932 0 0 -0.799162 0 2.020142 0 0 -0.821623 0 1.984573 0 0 -0.593573 -0.783184 0 2.044941 0 diff --git a/qmof_database/relaxed_structures/qmof-50c5905.cif b/qmof_database/relaxed_structures/qmof-50c5905.cif new file mode 100644 index 0000000000000000000000000000000000000000..634aa444ef036a1b5f79700ae2d14d323049bb1c --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-50c5905.cif @@ -0,0 +1,81 @@ +# generated using pymatgen +data_CoH6(C2N7)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.44204070 +_cell_length_b 8.99232506 +_cell_length_c 9.36999095 +_cell_angle_alpha 74.52953959 +_cell_angle_beta 87.24347736 +_cell_angle_gamma 70.70920788 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CoH6(C2N7)2 +_chemical_formula_sum 'Co2 H12 C8 N28' +_cell_volume 493.27729304 +_cell_formula_units_Z 2 +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 + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Co Co0 1 0.99921529 0.99893074 0.99716612 1 0.6299 0.600015 2.403478 2.987033 2.205 +Co Co1 1 0.50088484 0.99967749 0.50056265 1 0.76043 0.616864 -0.522536 3.379897 -0.424 +H H2 1 0.56825925 0.85750591 0.05078993 1 0.149393 0.127965 -0.000527 1.024957 0.0 +H H3 1 0.43090803 0.14253071 0.94955874 1 0.149711 0.128406 -0.000482 1.024583 0.0 +H H4 1 0.92060742 0.60100691 0.11147860 1 0.123612 0.110201 -9.5e-05 1.044608 0.0 +H H5 1 0.07925158 0.39907309 0.88849901 1 0.123774 0.110624 -9.9e-05 1.045113 0.0 +H H6 1 0.87753035 0.41387117 0.11620999 1 0.118472 0.100279 -3.4e-05 1.027986 0.0 +H H7 1 0.12234912 0.58617101 0.88387771 1 0.118627 0.100643 -1.4e-05 1.026027 0.0 +H H8 1 0.76890039 0.19818195 0.27409871 1 0.155522 0.135149 -0.000119 1.011664 0.0 +H H9 1 0.23159150 0.80152754 0.72623187 1 0.155502 0.134535 -0.000138 1.012286 0.0 +H H10 1 0.83776772 0.57069905 0.37718642 1 0.125869 0.112491 3.9e-05 0.996427 0.0 +H H11 1 0.16234666 0.42937543 0.62282079 1 0.125702 0.112153 5.2e-05 0.995597 0.0 +H H12 1 0.06755011 0.40670369 0.34656052 1 0.12581 0.124604 6.5e-05 0.969985 0.0 +H H13 1 0.93251462 0.59337102 0.65330496 1 0.125682 0.124489 4.8e-05 0.970553 0.0 +C C14 1 0.48793619 0.76570908 0.07282023 1 0.176801 0.073396 -0.004292 3.893051 -0.004 +C C15 1 0.51150507 0.23415481 0.92702847 1 0.17618 0.071843 -0.004272 3.893203 -0.004 +C C16 1 0.82927346 0.51871048 0.16412169 1 -0.046505 -0.121249 0.00032 3.851701 0.0 +C C17 1 0.17058889 0.48139811 0.83591928 1 -0.046458 -0.121862 0.000288 3.852791 0.0 +C C18 1 0.73033144 0.23337470 0.37661595 1 0.184144 0.076377 0.001345 3.850589 0.001 +C C19 1 0.27020530 0.76637271 0.62372228 1 0.184833 0.077147 0.001246 3.850843 0.001 +C C20 1 0.88825784 0.46577905 0.32966144 1 -0.037088 -0.100514 2.2e-05 3.822339 0.0 +C C21 1 0.11180094 0.53430885 0.67032906 1 -0.036884 -0.099538 1.4e-05 3.822099 0.0 +N N22 1 0.24091551 0.10687977 0.22405725 1 0.087118 0.416729 -0.003487 4.422051 -0.006 +N N23 1 0.75844772 0.89504856 0.77598771 1 0.087033 0.417426 -0.008358 4.405646 -0.014 +N N24 1 0.19653139 0.11411467 0.70644004 1 0.086443 0.4154 -0.007542 4.422792 -0.012 +N N25 1 0.80405132 0.88527401 0.29378829 1 0.087313 0.4172 -0.005425 4.429464 -0.009 +N N26 1 0.59555398 0.60527513 0.12825151 1 -0.121476 0.157115 0.000764 3.714341 0.001 +N N27 1 0.40421886 0.39470590 0.87202484 1 -0.121705 0.156745 0.000726 3.714932 0.001 +N N28 1 0.62769174 0.16761899 0.48989591 1 -0.22842 -0.140157 0.00063 3.624485 0.001 +N N29 1 0.37341389 0.83194899 0.51072149 1 -0.228155 -0.139719 0.000353 3.620514 0.0 +N N30 1 0.27566387 0.78613115 0.05890166 1 -0.221211 -0.204859 0.022464 3.571675 0.037 +N N31 1 0.72394280 0.21328272 0.94042714 1 -0.221102 -0.201942 0.02272 3.568265 0.037 +N N32 1 0.38527202 0.11580101 0.29274169 1 -0.259785 -0.437703 0.00997 3.048113 0.018 +N N33 1 0.61494001 0.88371735 0.70808944 1 -0.258454 -0.435021 0.014573 3.045272 0.027 +N N34 1 0.77972322 0.35243797 0.41313208 1 -0.116717 0.154611 0.000164 3.724913 0.0 +N N35 1 0.22040407 0.64762374 0.58692699 1 -0.117691 0.153762 0.00014 3.725099 0.0 +N N36 1 0.70876098 0.35939399 0.55023650 1 -0.068323 -0.106507 0.000271 3.14441 0.0 +N N37 1 0.29146299 0.64083189 0.44980325 1 -0.068175 -0.10745 0.000241 3.143735 0.0 +N N38 1 0.61688834 0.24768338 0.59585835 1 -0.067135 -0.049511 0.000761 3.216138 0.001 +N N39 1 0.38387481 0.75226958 0.40451200 1 -0.066549 -0.047504 0.000771 3.211078 0.001 +N N40 1 0.22022004 0.13073590 0.57650921 1 -0.256394 -0.443817 0.025277 3.002693 0.041 +N N41 1 0.78127519 0.86712517 0.42392055 1 -0.257928 -0.44806 0.020622 2.998033 0.033 +N N42 1 0.44772733 0.52466422 0.14834538 1 -0.07266 -0.123119 0.000133 3.171632 0.001 +N N43 1 0.55250298 0.47495222 0.85192652 1 -0.073369 -0.124262 0.000358 3.173892 0.001 +N N44 1 0.25653742 0.63429149 0.10644146 1 -0.065595 -0.037517 -0.004284 3.266658 -0.006 +N N45 1 0.74361198 0.36495984 0.89328156 1 -0.06415 -0.03608 -0.003884 3.266574 -0.006 +N N46 1 0.16927585 0.10461652 0.83364268 1 -0.234713 -0.416847 0.008404 3.087791 0.012 +N N47 1 0.82850690 0.89638668 0.16620107 1 -0.23207 -0.417644 0.00648 3.071566 0.009 +N N48 1 0.09568290 0.11147929 0.14849054 1 -0.230983 -0.432436 0.009102 2.973848 0.013 +N N49 1 0.90332534 0.89231474 0.85090071 1 -0.23818 -0.432853 0.013747 3.033675 0.022 diff --git a/qmof_database/relaxed_structures/qmof-594c034.cif b/qmof_database/relaxed_structures/qmof-594c034.cif new file mode 100644 index 0000000000000000000000000000000000000000..20cc13b690a6a39136f36787071b5392beea747f --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-594c034.cif @@ -0,0 +1,149 @@ +# generated using pymatgen +data_ZnH8(C7O3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.15079573 +_cell_length_b 10.85883938 +_cell_length_c 34.99385869 +_cell_angle_alpha 91.22146576 +_cell_angle_beta 97.46104339 +_cell_angle_gamma 96.78258523 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH8(C7O3)2 +_chemical_formula_sum 'Zn4 H32 C56 O24' +_cell_volume 2299.65474147 +_cell_formula_units_Z 4 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.78845724 0.01752060 0.50729071 1 1.309477 0 0.707259 0.940765 0 2.227537 0 +Zn Zn1 1 0.34772727 0.98701081 0.49704518 1 1.287045 0 0.706221 0.920075 0 2.211121 0 +Zn Zn2 1 0.12091757 0.97886446 0.99250792 1 1.301662 0 0.706968 0.940747 0 2.22615 0 +Zn Zn3 1 0.56155631 0.00923828 0.00295383 1 1.285718 0 0.706191 0.919898 0 2.209855 0 +H H4 1 0.77756829 0.04536897 0.88627644 1 0.102614 0 0.10853 0.113942 0 1.003485 0 +H H5 1 0.76005325 0.05152767 0.81521775 1 0.094101 0 0.100263 0.101123 0 1.039207 0 +H H6 1 0.05111040 0.95942435 0.80405621 1 0.0693 0 0.100631 0.099564 0 1.056434 0 +H H7 1 0.07329530 0.95625423 0.87481720 1 0.080366 0 0.107065 0.111251 0 1.015306 0 +H H8 1 0.86001456 0.03803225 0.69584255 1 0.086973 0 0.100269 0.099506 0 1.056699 0 +H H9 1 0.15123048 0.94525495 0.68470942 1 0.084009 0 0.100548 0.102806 0 1.039716 0 +H H10 1 0.13364635 0.95156595 0.61365459 1 0.1212 0 0.108468 0.113489 0 1.004006 0 +H H11 1 0.83771069 0.04141090 0.62506516 1 0.092431 0 0.106418 0.110403 0 1.013866 0 +H H12 1 0.77737023 0.04278815 0.12973899 1 0.103795 0 0.105083 0.105577 0 1.025461 0 +H H13 1 0.75703748 0.04369110 0.20036618 1 0.09057 0 0.100135 0.100621 0 1.045045 0 +H H14 1 0.04843704 0.96513350 0.17717209 1 0.055498 0 0.102736 0.100326 0 1.035187 0 +H H15 1 0.07142163 0.96438916 0.10692876 1 0.11073 0 0.10801 0.116621 0 1.004844 0 +H H16 1 0.85708991 0.02875199 0.32248138 1 0.055758 0 0.102828 0.100149 0 1.035501 0 +H H17 1 0.14817150 0.95104009 0.29979028 1 0.097446 0 0.100156 0.100384 0 1.044971 0 +H H18 1 0.12971540 0.95221987 0.37050934 1 0.103901 0 0.105032 0.105673 0 1.025298 0 +H H19 1 0.83586501 0.02984701 0.39279657 1 0.112432 0 0.108093 0.116174 0 1.005244 0 +H H20 1 0.35405915 0.72184912 0.55261439 1 0.077364 0 0.094428 0.102277 0 1.042163 0 +H H21 1 0.09782853 0.59587547 0.58837990 1 0.051998 0 0.096802 0.094299 0 0.996952 0 +H H22 1 0.35525935 0.26545848 0.55436899 1 0.0665 0 0.093139 0.103154 0 1.039752 0 +H H23 1 0.09823457 0.36505101 0.58928349 1 0.067052 0 0.09653 0.095317 0 0.995319 0 +H H24 1 0.55398199 0.73072266 0.94537289 1 0.04298 0 0.093088 0.102598 0 1.039538 0 +H H25 1 0.81089086 0.63085455 0.91048603 1 0.039969 0 0.096725 0.095782 0 0.995919 0 +H H26 1 0.55660329 0.27446673 0.94766636 1 0.106166 0 0.094482 0.102562 0 1.042558 0 +H H27 1 0.81210935 0.40010869 0.91167774 1 0.032385 0 0.096388 0.093223 0 0.998094 0 +H H28 1 0.11241724 0.08657904 0.76347913 1 0.618795 0 0.329056 0.357015 0 0.897307 0 +H H29 1 0.79900993 0.91047909 0.73641364 1 0.613727 0 0.329718 0.358723 0 0.895641 0 +H H30 1 0.13148434 0.10600411 0.22375302 1 0.619066 0 0.330358 0.356442 0 0.893094 0 +H H31 1 0.77318692 0.88804829 0.27614369 1 0.621833 0 0.330441 0.356686 0 0.893098 0 +H H32 1 0.99156643 0.32056811 0.48764900 1 0.65497 0 0.314974 0.360593 0 0.93922 0 +H H33 1 0.98833205 0.73542689 0.48504581 1 0.627078 0 0.311771 0.353237 0 0.950502 0 +H H34 1 0.92147813 0.26102342 0.01491703 1 0.64908 0 0.312106 0.353188 0 0.950506 0 +H H35 1 0.91761197 0.67574377 0.01212826 1 0.639975 0 0.315086 0.360737 0 0.938714 0 +C C36 1 0.65965484 0.77438467 0.50707492 1 1.492121 0 0.22451 0.627614 0 4.087021 0 +C C37 1 0.48107819 0.99919537 0.57242672 1 1.501367 0 0.220735 0.596619 0 4.136297 0 +C C38 1 0.65584453 0.24337657 0.50830584 1 1.494818 0 0.224047 0.626065 0 4.094988 0 +C C39 1 0.47673226 0.99317226 0.42821435 1 1.524243 0 0.221817 0.605366 0 4.120862 0 +C C40 1 0.25342402 0.75301759 0.99143207 1 1.490055 0 0.224255 0.626075 0 4.093497 0 +C C41 1 0.42961097 0.99805812 0.92751010 1 1.489665 0 0.221622 0.598175 0 4.135238 0 +C C42 1 0.25060047 0.22205194 0.99305276 1 1.472597 0 0.224264 0.627572 0 4.087124 0 +C C43 1 0.43151920 0.00208303 0.07173636 1 1.521453 0 0.222059 0.606634 0 4.121278 0 +C C44 1 0.42642134 0.00018380 0.88502819 1 0.025026 0 -0.018455 -0.040809 0 3.976008 0 +C C45 1 0.61959488 0.02596682 0.86785059 1 -0.076345 0 -0.077555 -0.081362 0 3.958065 0 +C C46 1 0.60913208 0.02913091 0.82795065 1 -0.019155 0 -0.088006 -0.11014 0 3.946379 0 +C C47 1 0.40474820 0.00652537 0.80385904 1 0.030596 0 -0.01081 0.044232 0 4.02439 0 +C C48 1 0.21153157 0.98101819 0.82163609 1 -0.070614 0 -0.099715 -0.153952 0 3.993064 0 +C C49 1 0.22257768 0.97773878 0.86140724 1 -0.012627 0 -0.080329 -0.070384 0 3.969733 0 +C C50 1 0.38061477 0.01222574 0.76174080 1 0.507172 0 0.058436 0.123904 0 4.024214 0 +C C51 1 0.53070666 0.98474083 0.73815898 1 0.424291 0 0.057885 0.123081 0 4.023781 0 +C C52 1 0.69960765 0.01632003 0.67826271 1 -0.113809 0 -0.098594 -0.152797 0 3.995942 0 +C C53 1 0.50646408 0.99051801 0.69604173 1 0.041909 0 -0.011687 0.043386 0 4.026648 0 +C C54 1 0.30207844 0.96781171 0.67196919 1 0.019459 0 -0.088178 -0.11311 0 3.949806 0 +C C55 1 0.29160420 0.97107075 0.63208060 1 -0.108113 0 -0.077079 -0.080162 0 3.95985 0 +C C56 1 0.48466245 0.99709142 0.61489648 1 0.002909 0 -0.01848 -0.0403 0 3.979405 0 +C C57 1 0.68854568 0.01973916 0.63849672 1 0.004412 0 -0.079812 -0.06964 0 3.970062 0 +C C58 1 0.42580299 0.00340610 0.11399060 1 -0.060118 0 -0.01854 -0.038517 0 3.968806 0 +C C59 1 0.61877199 0.02512624 0.14052714 1 -0.021897 0 -0.080243 -0.08346 0 3.971772 0 +C C60 1 0.60714772 0.02636442 0.17990644 1 -0.05554 0 -0.089778 -0.118189 0 3.967101 0 +C C61 1 0.40170602 0.00710691 0.19406226 1 0.024481 0 -0.010121 0.045511 0 4.033422 0 +C C62 1 0.20868067 0.98517020 0.16701068 1 -0.074036 0 -0.095927 -0.148085 0 3.994133 0 +C C63 1 0.22051629 0.98287980 0.12769608 1 -0.00279 0 -0.078165 -0.071624 0 3.962688 0 +C C64 1 0.37893986 0.01394598 0.23515663 1 0.487804 0 0.058455 0.121506 0 4.034844 0 +C C65 1 0.52571663 0.98012428 0.26474021 1 0.495331 0 0.058762 0.121992 0 4.033986 0 +C C66 1 0.69716928 0.00894798 0.33277134 1 -0.072897 0 -0.095676 -0.147843 0 3.992012 0 +C C67 1 0.50350742 0.98716172 0.30585793 1 0.023134 0 -0.010211 0.04502 0 4.031621 0 +C C68 1 0.29847624 0.96821561 0.32015587 1 -0.061014 0 -0.089451 -0.117461 0 3.965776 0 +C C69 1 0.28791504 0.96960645 0.35956964 1 -0.0707 0 -0.079956 -0.083618 0 3.971299 0 +C C70 1 0.48148648 0.99123521 0.38595659 1 -0.015242 0 -0.018856 -0.038234 0 3.970684 0 +C C71 1 0.68641552 0.01140715 0.37211246 1 0.001077 0 -0.078511 -0.071022 0 3.962127 0 +C C72 1 0.66616086 0.64026356 0.51219902 1 0.026763 0 -0.034051 -0.224173 0 3.957137 0 +C C73 1 0.50712672 0.56759980 0.53215439 1 -0.015693 0 -0.004625 0.075019 0 3.964872 0 +C C74 1 0.82942570 0.58458716 0.49643605 1 0.595964 0 0.09478 0.217417 0 4.047502 0 +C C75 1 0.35723841 0.62209305 0.55290102 1 0.015395 0 -0.100875 -0.131477 0 3.987745 0 +C C76 1 0.21270984 0.55105167 0.57310399 1 -0.076648 0 -0.104398 -0.097946 0 4.07309 0 +C C77 1 0.66512679 0.37942807 0.51306182 1 0.018657 0 -0.034118 -0.224474 0 3.963244 0 +C C78 1 0.82971153 0.45265352 0.49700377 1 0.54237 0 0.094957 0.219877 0 4.04912 0 +C C79 1 0.50701506 0.43564945 0.53260502 1 0.005694 0 -0.006957 0.07118 0 3.971055 0 +C C80 1 0.35763036 0.36561217 0.55387765 1 -0.030374 0 -0.104292 -0.143292 0 3.997768 0 +C C81 1 0.21307066 0.42170415 0.57363366 1 -0.051371 0 -0.103327 -0.092634 0 4.078011 0 +C C82 1 0.24451386 0.61698576 0.98680084 1 -0.017161 0 -0.03414 -0.224736 0 3.966093 0 +C C83 1 0.40274507 0.56071212 0.96730895 1 0.004772 0 -0.006782 0.070631 0 3.975144 0 +C C84 1 0.08016936 0.54377917 0.00292841 1 0.620163 0 0.09484 0.219009 0 4.051148 0 +C C85 1 0.55194428 0.63059745 0.94597042 1 0.062742 0 -0.104605 -0.141999 0 3.995466 0 +C C86 1 0.69647061 0.57434870 0.92624884 1 -0.089099 0 -0.10379 -0.094811 0 4.07686 0 +C C87 1 0.24417999 0.35618860 0.98790820 1 0.006023 0 -0.033876 -0.224524 0 3.960283 0 +C C88 1 0.08069613 0.41186912 0.00359525 1 0.58109 0 0.094812 0.217577 0 4.049036 0 +C C89 1 0.40303877 0.42879123 0.96791231 1 -0.01658 0 -0.004492 0.07623 0 3.963925 0 +C C90 1 0.55307807 0.37417776 0.94723952 1 0.004768 0 -0.101073 -0.132709 0 3.989044 0 +C C91 1 0.69722873 0.44503194 0.92692541 1 -0.052398 0 -0.103375 -0.094992 0 4.075408 0 +O O92 1 0.84918179 0.84440640 0.50672771 1 -1.144346 0 -0.319958 -0.564982 0 2.292267 0 +O O93 1 0.47668287 0.81806152 0.50268487 1 -1.170868 0 -0.296281 -0.538072 0 2.362253 0 +O O94 1 0.29172451 0.98773162 0.55084140 1 -1.142424 0 -0.314021 -0.534233 0 2.275012 0 +O O95 1 0.66703253 0.01129284 0.55978682 1 -1.179637 0 -0.311564 -0.564422 0 2.346894 0 +O O96 1 0.47116498 0.17602461 0.50318491 1 -1.161237 0 -0.303189 -0.54985 0 2.340944 0 +O O97 1 0.84471297 0.19815362 0.50867632 1 -1.145344 0 -0.314593 -0.550646 0 2.291012 0 +O O98 1 0.66168022 0.00755361 0.44971099 1 -1.184667 0 -0.314608 -0.573033 0 2.367198 0 +O O99 1 0.28745554 0.98037019 0.44114239 1 -1.115732 0 -0.316757 -0.52552 0 2.228613 0 +O O100 1 0.06450145 0.79821552 0.99094683 1 -1.132782 0 -0.314763 -0.550395 0 2.289987 0 +O O101 1 0.43807888 0.82042251 0.99656513 1 -1.175666 0 -0.303405 -0.54958 0 2.340295 0 +O O102 1 0.61867852 0.00929767 0.94917500 1 -1.130275 0 -0.314572 -0.534983 0 2.273222 0 +O O103 1 0.24345216 0.98609830 0.94008272 1 -1.176922 0 -0.311537 -0.56536 0 2.348674 0 +O O104 1 0.43354228 0.17836954 0.99756968 1 -1.168432 0 -0.296461 -0.537753 0 2.361992 0 +O O105 1 0.06090319 0.15208217 0.99324949 1 -1.147492 0 -0.319282 -0.564288 0 2.292637 0 +O O106 1 0.24681741 0.98806507 0.05015390 1 -1.181813 0 -0.314563 -0.573733 0 2.366392 0 +O O107 1 0.62104230 0.01500736 0.05890217 1 -1.114332 0 -0.316988 -0.525885 0 2.228989 0 +O O108 1 0.18208139 0.04526987 0.74412106 1 -1.140481 0 -0.354837 -0.448703 0 2.379322 0 +O O109 1 0.72941140 0.95186809 0.75576522 1 -1.134871 0 -0.354932 -0.449594 0 2.377854 0 +O O110 1 0.18830340 0.05573332 0.24461871 1 -1.132386 0 -0.353758 -0.437354 0 2.352584 0 +O O111 1 0.71634290 0.93830415 0.25527529 1 -1.133918 0 -0.353655 -0.437657 0 2.353164 0 +O O112 1 0.99132684 0.40840686 0.48040499 1 -1.143161 0 -0.33513 -0.396598 0 2.303018 0 +O O113 1 0.99020081 0.64603523 0.47909631 1 -1.122443 0 -0.33658 -0.393582 0 2.315068 0 +O O114 1 0.91966112 0.35040199 0.02088011 1 -1.143208 0 -0.336823 -0.39341 0 2.313957 0 +O O115 1 0.91837134 0.58804403 0.01947355 1 -1.125622 0 -0.335065 -0.396512 0 2.305321 0 diff --git a/qmof_database/relaxed_structures/qmof-5a2aa24.cif b/qmof_database/relaxed_structures/qmof-5a2aa24.cif new file mode 100644 index 0000000000000000000000000000000000000000..efa2d6dca2e4ce8cfdf7fb28d8cfa6f3bd1c3b86 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-5a2aa24.cif @@ -0,0 +1,113 @@ +# generated using pymatgen +data_CdH4C8S2N5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.72519823 +_cell_length_b 9.73780169 +_cell_length_c 13.96234480 +_cell_angle_alpha 82.94105229 +_cell_angle_beta 82.94640851 +_cell_angle_gamma 84.10359267 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH4C8S2N5 +_chemical_formula_sum 'Cd4 H16 C32 S8 N20' +_cell_volume 1297.14288841 +_cell_formula_units_Z 4 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cd Cd0 1 0.26241078 0.85799488 0.51632634 1 1.175913 0 0.735371 0.766638 0 2.479166 0 +Cd Cd1 1 0.14195022 0.73748544 0.98362763 1 1.175584 0 0.734877 0.766223 0 2.478067 0 +Cd Cd2 1 0.73754150 0.14200768 0.48367356 1 1.176041 0 0.735373 0.766601 0 2.479319 0 +Cd Cd3 1 0.85809038 0.26244396 0.01636236 1 1.175246 0 0.734834 0.766273 0 2.47817 0 +H H4 1 0.17509753 0.76399183 0.33423222 1 0.112021 0 0.098074 0.055166 0 1.080801 0 +H H5 1 0.23563996 0.82495467 0.16581279 1 0.110603 0 0.097838 0.055043 0 1.081788 0 +H H6 1 0.82495756 0.23600444 0.66573331 1 0.112605 0 0.098085 0.05518 0 1.080695 0 +H H7 1 0.76439865 0.17511563 0.83416478 1 0.109927 0 0.097794 0.054855 0 1.08212 0 +H H8 1 0.12085182 0.57259428 0.24471924 1 0.119684 0 0.102848 0.117562 0 1.020155 0 +H H9 1 0.42728747 0.87919658 0.25530440 1 0.118743 0 0.102804 0.117329 0 1.020557 0 +H H10 1 0.87931654 0.42737000 0.75522403 1 0.12053 0 0.102875 0.117619 0 1.01997 0 +H H11 1 0.57273447 0.12094343 0.74465768 1 0.128091 0 0.102756 0.117269 0 1.020886 0 +H H12 1 0.12363320 0.33119194 0.32868654 1 0.136412 0 0.102464 0.103568 0 1.041081 0 +H H13 1 0.66900735 0.87618395 0.17141854 1 0.134592 0 0.102356 0.103464 0 1.041942 0 +H H14 1 0.87646250 0.66879660 0.67128180 1 0.136171 0 0.102442 0.103632 0 1.041164 0 +H H15 1 0.33101985 0.12389879 0.82856251 1 0.135217 0 0.102334 0.103401 0 1.041638 0 +H H16 1 0.18817230 0.28873297 0.50045258 1 0.138521 0 0.101959 0.113669 0 1.046674 0 +H H17 1 0.71162459 0.81136617 0.99972242 1 0.136658 0 0.102022 0.1133 0 1.047078 0 +H H18 1 0.81172807 0.71128986 0.49956231 1 0.138492 0 0.101844 0.113698 0 1.04669 0 +H H19 1 0.28842551 0.18863492 0.00027392 1 0.137296 0 0.102011 0.1134 0 1.047136 0 +C C20 1 0.18006057 0.65659637 0.36797298 1 0.449375 0 0.045153 0.097997 0 3.950009 0 +C C21 1 0.34319464 0.81990239 0.13209980 1 0.459068 0 0.045688 0.098777 0 3.950057 0 +C C22 1 0.81995505 0.34340659 0.63200335 1 0.452719 0 0.045149 0.098009 0 3.950026 0 +C C23 1 0.65685025 0.18013017 0.86788918 1 0.457378 0 0.045809 0.099119 0 3.949948 0 +C C24 1 0.14758191 0.55011350 0.31871866 1 0.013766 0 -0.070834 -0.098487 0 3.922837 0 +C C25 1 0.44980301 0.85241147 0.18133077 1 0.005376 0 -0.07086 -0.09844 0 3.922989 0 +C C26 1 0.85248673 0.44987642 0.68125125 1 0.009516 0 -0.07082 -0.098463 0 3.923308 0 +C C27 1 0.55022832 0.14767293 0.81864547 1 -0.002967 0 -0.07077 -0.09839 0 3.922633 0 +C C28 1 0.14951951 0.41566725 0.36549434 1 -0.087829 0 -0.054695 0.001096 0 3.921826 0 +C C29 1 0.58443779 0.85034993 0.13459547 1 -0.087711 0 -0.054865 0.000515 0 3.922162 0 +C C30 1 0.85051073 0.58433241 0.63449029 1 -0.088195 0 -0.05463 0.000889 0 3.922144 0 +C C31 1 0.41559982 0.14970499 0.86539001 1 -0.086065 0 -0.054726 0.000864 0 3.921292 0 +C C32 1 0.18574744 0.39185959 0.45990003 1 0.044599 0 -0.062782 -0.126836 0 3.873177 0 +C C33 1 0.60834768 0.81393459 0.04025206 1 0.04922 0 -0.062542 -0.125013 0 3.871427 0 +C C34 1 0.81417580 0.60815704 0.54011266 1 0.043843 0 -0.062535 -0.126468 0 3.873151 0 +C C35 1 0.39170661 0.18606409 0.95974913 1 0.048204 0 -0.062569 -0.125502 0 3.87138 0 +C C36 1 0.22185772 0.50382323 0.50281470 1 0.572495 0 0.134481 0.204378 0 4.043756 0 +C C37 1 0.49627058 0.77771966 0.99737560 1 0.570472 0 0.134329 0.203531 0 4.043896 0 +C C38 1 0.77800418 0.49620823 0.49720570 1 0.573461 0 0.134309 0.204182 0 4.044509 0 +C C39 1 0.50378580 0.22225921 0.00263148 1 0.569724 0 0.134406 0.204539 0 4.043816 0 +C C40 1 0.26642478 0.47485740 0.59794483 1 0.832192 0 0.183205 0.205337 0 3.95929 0 +C C41 1 0.52530545 0.73288272 0.90233690 1 0.834681 0 0.183148 0.205558 0 3.958048 0 +C C42 1 0.73330418 0.52519861 0.40211458 1 0.833957 0 0.182836 0.205151 0 3.959428 0 +C C43 1 0.47475514 0.26704307 0.09768458 1 0.835422 0 0.18293 0.204709 0 3.957803 0 +C C44 1 0.93353549 0.91418170 0.61198024 1 0.615477 0 0.159019 0.286586 0 4.267649 0 +C C45 1 0.08589853 0.06632586 0.88809423 1 0.61547 0 0.159422 0.286683 0 4.266182 0 +C C46 1 0.06640649 0.08583845 0.38803261 1 0.615844 0 0.159369 0.286977 0 4.267072 0 +C C47 1 0.91415366 0.93359440 0.11191917 1 0.61518 0 0.159124 0.286167 0 4.26712 0 +C C48 1 0.58509855 0.86793004 0.43433734 1 0.576371 0 0.154602 0.284763 0 4.290236 0 +C C49 1 0.13200962 0.41488594 0.06574618 1 0.541282 0 0.154713 0.284842 0 4.290556 0 +C C50 1 0.41484543 0.13207638 0.56566439 1 0.579158 0 0.154747 0.285172 0 4.290969 0 +C C51 1 0.86801860 0.58504779 0.93426028 1 0.574764 0 0.154357 0.284267 0 4.290652 0 +S S52 1 0.22465648 0.02556402 0.35289740 1 0.076005 0 -0.113229 -0.258622 0 2.507575 0 +S S53 1 0.97425050 0.77542190 0.14704072 1 0.075809 0 -0.11331 -0.258749 0 2.507783 0 +S S54 1 0.77527288 0.97442607 0.64710137 1 0.076182 0 -0.113072 -0.258351 0 2.507536 0 +S S55 1 0.02578707 0.22449236 0.85296522 1 0.075813 0 -0.113347 -0.258901 0 2.507378 0 +S S56 1 0.27814245 0.06973987 0.62787593 1 0.090146 0 -0.128799 -0.272504 0 2.465675 0 +S S57 1 0.93023557 0.72175971 0.87210873 1 0.089769 0 -0.128734 -0.272155 0 2.466605 0 +S S58 1 0.72180154 0.93027174 0.37212749 1 0.090119 0 -0.128686 -0.272199 0 2.465588 0 +S S59 1 0.06979777 0.27816623 0.12788508 1 0.122741 0 -0.128697 -0.272298 0 2.466526 0 +N N60 1 0.21830678 0.63586789 0.45821010 1 -1.179681 0 -0.304897 -0.262968 0 3.389823 0 +N N61 1 0.36404149 0.78142863 0.04193745 1 -1.179799 0 -0.305525 -0.26347 0 3.390809 0 +N N62 1 0.78160807 0.36415253 0.54179369 1 -1.179555 0 -0.304884 -0.262984 0 3.389824 0 +N N63 1 0.63601280 0.21855453 0.95806514 1 -1.179978 0 -0.305714 -0.264081 0 3.391622 0 +N N64 1 0.28851747 0.73306892 0.70990981 1 0.060983 0 0.018335 0.035919 0 2.958482 0 +N N65 1 0.26701892 0.71164479 0.79011169 1 -0.079505 0 0.018923 0.036487 0 2.959082 0 +N N66 1 0.71154509 0.26696618 0.29007594 1 0.061886 0 0.018341 0.035895 0 2.958108 0 +N N67 1 0.73304258 0.28837281 0.20987429 1 -0.080431 0 0.01891 0.036482 0 2.958774 0 +N N68 1 0.30288147 0.44037391 0.67455228 1 -1.100983 0 -0.289655 -0.322813 0 2.739787 0 +N N69 1 0.55979112 0.69633530 0.82576684 1 -1.101579 0 -0.289499 -0.322968 0 2.738829 0 +N N70 1 0.69677787 0.55968222 0.32552693 1 -1.102897 0 -0.289347 -0.322765 0 2.739247 0 +N N71 1 0.44025804 0.30355018 0.17426499 1 -1.101817 0 -0.289365 -0.322504 0 2.738484 0 +N N72 1 0.04580236 0.86178047 0.58895932 1 -1.296852 0 -0.399756 -0.461172 0 3.20808 0 +N N73 1 0.13822901 0.95413806 0.91112427 1 -1.296537 0 -0.399761 -0.461035 0 3.205545 0 +N N74 1 0.95415221 0.13825935 0.41106499 1 -1.296942 0 -0.399932 -0.46132 0 3.207967 0 +N N75 1 0.86183356 0.04578745 0.08888345 1 -1.296251 0 -0.399548 -0.460667 0 3.205465 0 +N N76 1 0.48859387 0.81801200 0.48083280 1 -1.278347 0 -0.411288 -0.469906 0 3.173587 0 +N N77 1 0.18181831 0.51141166 0.01932156 1 -1.275591 0 -0.410848 -0.469595 0 3.174007 0 +N N78 1 0.51135852 0.18199585 0.51918238 1 -1.281431 0 -0.411333 -0.470083 0 3.174629 0 +N N79 1 0.81821313 0.48853017 0.98069821 1 -1.275876 0 -0.410412 -0.469073 0 3.173604 0 diff --git a/qmof_database/relaxed_structures/qmof-5f9623c.cif b/qmof_database/relaxed_structures/qmof-5f9623c.cif new file mode 100644 index 0000000000000000000000000000000000000000..9968626163d6cd72eb21f96342f69e2a3f6fab08 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-5f9623c.cif @@ -0,0 +1,123 @@ +# generated using pymatgen +data_CdH12C16N4O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.01459869 +_cell_length_b 9.94228509 +_cell_length_c 11.19624388 +_cell_angle_alpha 91.44229369 +_cell_angle_beta 98.38138367 +_cell_angle_gamma 107.72868652 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH12C16N4O5 +_chemical_formula_sum 'Cd2 H24 C32 N8 O10' +_cell_volume 943.02776862 +_cell_formula_units_Z 2 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cd Cd0 1 0.50920831 0.58461749 0.71739435 1 0 1.124411 0 1.694593 0 0 0.93636 0 2.145941 0 0 0.991687 0 2.09536 0 0 0.769944 0.897776 0 2.180451 0 +Cd Cd1 1 0.49079572 0.41538292 0.28260852 1 0 1.124459 0 1.694546 0 0 0.936417 0 2.145893 0 0 0.991745 0 2.095307 0 0 0.769968 0.897834 0 2.180405 0 +H H2 1 0.72473215 0.23415558 0.53470360 1 0 0.128164 0 0.945294 0 0 0.136903 0 1.007263 0 0 0.140888 0 1.003948 0 0 0.113654 0.134452 0 1.009003 0 +H H3 1 0.27526734 0.76584442 0.46529244 1 0 0.128139 0 0.945308 0 0 0.136904 0 1.007245 0 0 0.140884 0 1.003936 0 0 0.113642 0.134453 0 1.008986 0 +H H4 1 0.48912791 0.86264323 0.81271793 1 0 0.117729 0 0.972192 0 0 0.126977 0 1.03089 0 0 0.130234 0 1.029407 0 0 0.106748 0.125003 0 1.031601 0 +H H5 1 0.51086267 0.13735712 0.18727612 1 0 0.117689 0 0.972286 0 0 0.126955 0 1.030961 0 0 0.130213 0 1.029479 0 0 0.106732 0.124981 0 1.031671 0 +H H6 1 0.90561132 0.64786102 0.73336991 1 0 0.121272 0 0.950377 0 0 0.127135 0 1.018116 0 0 0.131132 0 1.014371 0 0 0.105192 0.124125 0 1.021012 0 +H H7 1 0.09440224 0.35213700 0.26663232 1 0 0.121278 0 0.950432 0 0 0.127123 0 1.018202 0 0 0.13112 0 1.014456 0 0 0.10518 0.124121 0 1.02109 0 +H H8 1 0.52863885 0.65332263 0.02015537 1 0 0.098907 0 0.948828 0 0 0.105149 0 1.01792 0 0 0.108265 0 1.01324 0 0 0.136953 0.102795 0 1.021335 0 +H H9 1 0.47136570 0.34668399 0.97984407 1 0 0.09892 0 0.948894 0 0 0.105138 0 1.018003 0 0 0.108244 0 1.013339 0 0 0.136931 0.102793 0 1.021396 0 +H H10 1 0.74429750 0.72998217 0.48051310 1 0 0.107223 0 0.942335 0 0 0.117232 0 1.002118 0 0 0.120561 0 0.997253 0 0 0.138831 0.114545 0 1.0059 0 +H H11 1 0.25568948 0.27000452 0.51948658 1 0 0.107246 0 0.942328 0 0 0.117236 0 1.002131 0 0 0.120563 0 0.997271 0 0 0.13884 0.114586 0 1.005867 0 +H H12 1 0.46407555 0.10671519 0.82954483 1 0 0.101883 0 0.945167 0 0 0.112905 0 1.003568 0 0 0.116484 0 1.001238 0 0 0.103069 0.110306 0 1.005352 0 +H H13 1 0.53591534 0.89328616 0.17044481 1 0 0.101889 0 0.945122 0 0 0.112877 0 1.003566 0 0 0.116429 0 1.00127 0 0 0.103042 0.110294 0 1.005334 0 +H H14 1 0.10052225 0.70660433 0.18368106 1 0 0.108345 0 0.955205 0 0 0.118062 0 1.014025 0 0 0.12078 0 1.013733 0 0 0.101222 0.116094 0 1.014388 0 +H H15 1 0.89947779 0.29339371 0.81632128 1 0 0.108344 0 0.955241 0 0 0.11802 0 1.014107 0 0 0.120739 0 1.013816 0 0 0.101209 0.116054 0 1.014464 0 +H H16 1 0.27706624 0.69299649 0.03488322 1 0 0.093843 0 0.957755 0 0 0.103438 0 1.023054 0 0 0.106199 0 1.021412 0 0 0.097619 0.101406 0 1.024334 0 +H H17 1 0.72294600 0.30700980 0.96512788 1 0 0.093919 0 0.9578 0 0 0.103535 0 1.023053 0 0 0.106301 0 1.021401 0 0 0.097668 0.101492 0 1.024368 0 +H H18 1 0.79350210 0.98940435 0.43180381 1 0 0.319633 0 0.841942 0 0 0.313897 0 0.880965 0 0 0.320125 0 0.877518 0 0 0.348654 0.309515 0 0.883449 0 +H H19 1 0.20648238 0.01058102 0.56818661 1 0 0.319683 0 0.841845 0 0 0.314002 0 0.8808 0 0 0.320231 0 0.877347 0 0 0.348653 0.309618 0 0.883288 0 +H H20 1 0.75941690 0.68387821 0.18145091 1 0 0.326029 0 0.86079 0 0 0.314179 0 0.908549 0 0 0.321423 0 0.902992 0 0 0.334122 0.308924 0 0.912823 0 +H H21 1 0.24058760 0.31613253 0.81854768 1 0 0.326058 0 0.860762 0 0 0.314166 0 0.908567 0 0 0.321408 0 0.903016 0 0 0.334123 0.308906 0 0.912838 0 +H H22 1 0.30755808 0.53436944 0.48857854 1 0 0.422338 0 0.886399 0 0 0.390323 0 0.952219 0 0 0.401504 0 0.936096 0 0 0.281775 0.382333 0 0.963752 0 +H H23 1 0.69244470 0.46563914 0.51142338 1 0 0.422378 0 0.886331 0 0 0.390328 0 0.9522 0 0 0.40151 0 0.936075 0 0 0.281758 0.382337 0 0.963733 0 +H H24 1 0.22738064 0.56349831 0.60218710 1 0 0.410427 0 0.906965 0 0 0.378066 0 0.972761 0 0 0.390365 0 0.95512 0 0 0.272827 0.369375 0 0.98518 0 +H H25 1 0.77262497 0.43651258 0.39781699 1 0 0.410512 0 0.906856 0 0 0.378154 0 0.972645 0 0 0.390452 0 0.955003 0 0 0.272892 0.369464 0 0.985061 0 +C C26 1 0.59162312 0.18226512 0.68385865 1 0 -0.071862 0 3.785713 0 0 -0.052782 0 4.032974 0 0 -0.061192 0 4.057428 0 0 -0.025814 -0.046981 0 4.015942 0 +C C27 1 0.40837525 0.81773475 0.31613279 1 0 -0.072086 0 3.785604 0 0 -0.05295 0 4.03283 0 0 -0.061358 0 4.057274 0 0 -0.025855 -0.047151 0 4.015807 0 +C C28 1 0.67504519 0.15423220 0.59504798 1 0 -0.148658 0 3.700122 0 0 -0.179924 0 3.954418 0 0 -0.179645 0 3.971511 0 0 -0.083586 -0.179665 0 3.941749 0 +C C29 1 0.32495374 0.84576570 0.40494886 1 0 -0.148507 0 3.700008 0 0 -0.179796 0 3.954259 0 0 -0.179508 0 3.971343 0 0 -0.083536 -0.179539 0 3.94159 0 +C C30 1 0.56265475 0.32181586 0.69598015 1 0 0.635884 0 3.932774 0 0 0.585374 0 4.225863 0 0 0.619102 0 4.221011 0 0 0.196562 0.562307 0 4.228643 0 +C C31 1 0.43734219 0.67818289 0.30401288 1 0 0.636085 0 3.932397 0 0 0.585555 0 4.225494 0 0 0.619281 0 4.220636 0 0 0.196594 0.562488 0 4.228282 0 +C C32 1 0.68492186 0.01718545 0.58497038 1 0 0.148155 0 3.797547 0 0 0.142107 0 4.047511 0 0 0.144721 0 4.070181 0 0 0.092806 0.14013 0 4.032278 0 +C C33 1 0.31507104 0.98281098 0.41502838 1 0 0.148097 0 3.797559 0 0 0.142071 0 4.047563 0 0 0.144685 0 4.070233 0 0 0.092764 0.140096 0 4.032326 0 +C C34 1 0.53978108 0.94299534 0.75307505 1 0 -0.137849 0 3.744216 0 0 -0.155292 0 3.994086 0 0 -0.158846 0 4.014062 0 0 -0.091389 -0.152753 0 3.980059 0 +C C35 1 0.46021173 0.05700932 0.24692112 1 0 -0.137911 0 3.744413 0 0 -0.155338 0 3.99431 0 0 -0.158889 0 4.014276 0 0 -0.091408 -0.152798 0 3.980286 0 +C C36 1 0.94625225 0.66334742 0.83059674 1 0 -0.133529 0 3.717375 0 0 -0.166977 0 3.969667 0 0 -0.166188 0 3.987919 0 0 -0.087306 -0.167199 0 3.957336 0 +C C37 1 0.05375523 0.33663155 0.16940716 1 0 -0.133386 0 3.717347 0 0 -0.166834 0 3.969569 0 0 -0.166049 0 3.987834 0 0 -0.087239 -0.167061 0 3.95723 0 +C C38 1 0.90162829 0.68452260 0.03979498 1 0 0.167014 0 3.776019 0 0 0.157985 0 4.019683 0 0 0.163619 0 4.040877 0 0 0.098255 0.154213 0 4.00553 0 +C C39 1 0.09837556 0.31546852 0.96020953 1 0 0.16708 0 3.775966 0 0 0.158033 0 4.019569 0 0 0.163669 0 4.04076 0 0 0.098193 0.154241 0 4.00543 0 +C C40 1 0.84593231 0.66722975 0.91328511 1 0 0.140942 0 3.826607 0 0 0.142394 0 4.069044 0 0 0.144057 0 4.093715 0 0 0.083096 0.140964 0 4.052531 0 +C C41 1 0.15407663 0.33276795 0.08671923 1 0 0.140748 0 3.826809 0 0 0.142288 0 4.069162 0 0 0.143949 0 4.093828 0 0 0.083116 0.140859 0 4.052658 0 +C C42 1 0.20762353 0.65760054 0.78883436 1 0 0.64574 0 3.921433 0 0 0.597307 0 4.214293 0 0 0.632054 0 4.207068 0 0 0.198048 0.573896 0 4.218187 0 +C C43 1 0.79238698 0.34240765 0.21117298 1 0 0.645931 0 3.921469 0 0 0.597482 0 4.214349 0 0 0.632231 0 4.207121 0 0 0.198119 0.574071 0 4.218244 0 +C C44 1 0.61702339 0.91201087 0.66125270 1 0 0.147519 0 3.828867 0 0 0.145667 0 4.070792 0 0 0.149853 0 4.094964 0 0 0.088337 0.142409 0 4.054735 0 +C C45 1 0.38297058 0.08798982 0.33874981 1 0 0.147552 0 3.828769 0 0 0.145578 0 4.070866 0 0 0.149763 0 4.095039 0 0 0.088307 0.142321 0 4.054804 0 +C C46 1 0.64622879 0.66212461 0.00281965 1 0 0.272146 0 3.666242 0 0 0.206792 0 3.948131 0 0 0.225193 0 3.956449 0 0 0.160755 0.194807 0 3.941973 0 +C C47 1 0.35377700 0.33787386 0.99718163 1 0 0.272173 0 3.666379 0 0 0.206837 0 3.948267 0 0 0.225238 0 3.956584 0 0 0.160773 0.194841 0 3.942109 0 +C C48 1 0.71368080 0.80989104 0.53151606 1 0 0.277437 0 3.637858 0 0 0.213327 0 3.919335 0 0 0.23169 0 3.927663 0 0 0.167566 0.201993 0 3.912985 0 +C C49 1 0.28630353 0.19010266 0.46848070 1 0 0.277474 0 3.637715 0 0 0.213378 0 3.919213 0 0 0.23174 0 3.927537 0 0 0.16762 0.202016 0 3.912845 0 +C C50 1 0.52666340 0.07794741 0.76185210 1 0 -0.080455 0 3.762232 0 0 -0.109851 0 4.020886 0 0 -0.110248 0 4.041847 0 0 -0.093799 -0.109443 0 4.006566 0 +C C51 1 0.47332571 0.92205592 0.23814091 1 0 -0.080324 0 3.762228 0 0 -0.109705 0 4.020864 0 0 -0.11008 0 4.041833 0 0 -0.093691 -0.109311 0 4.006538 0 +C C52 1 0.10195797 0.67329168 0.87671531 1 0 -0.082538 0 3.783425 0 0 -0.061609 0 4.024034 0 0 -0.07156 0 4.049713 0 0 -0.031541 -0.055199 0 4.006618 0 +C C53 1 0.89805346 0.32671143 0.12329476 1 0 -0.082435 0 3.783267 0 0 -0.061521 0 4.023905 0 0 -0.071479 0 4.049591 0 0 -0.031522 -0.055112 0 4.006493 0 +C C54 1 0.05762516 0.69564762 0.08666428 1 0 -0.15486 0 3.763181 0 0 -0.170664 0 4.016185 0 0 -0.175511 0 4.037543 0 0 -0.096286 -0.167608 0 4.00205 0 +C C55 1 0.94237235 0.30434509 0.91334036 1 0 -0.154778 0 3.763047 0 0 -0.170555 0 4.016064 0 0 -0.175403 0 4.037421 0 0 -0.096248 -0.167495 0 4.00193 0 +C C56 1 0.15553879 0.68862377 0.00312870 1 0 -0.064375 0 3.749146 0 0 -0.094104 0 4.008118 0 0 -0.093616 0 4.030716 0 0 -0.092397 -0.094124 0 3.992845 0 +C C57 1 0.84446891 0.31137804 0.99688179 1 0 -0.064622 0 3.749223 0 0 -0.094363 0 4.008193 0 0 -0.093871 0 4.030791 0 0 -0.092486 -0.094387 0 3.992916 0 +N N58 1 0.68562411 0.65294427 0.89412139 1 0 -0.447281 0 3.187134 0 0 -0.377223 0 3.466944 0 0 -0.400477 0 3.483016 0 0 -0.358313 -0.361305 0 3.455351 0 +N N59 1 0.31438343 0.34705227 0.10588097 1 0 -0.447244 0 3.187262 0 0 -0.377232 0 3.467085 0 0 -0.400482 0 3.483151 0 0 -0.358318 -0.361316 0 3.455498 0 +N N60 1 0.63659201 0.78471889 0.62502668 1 0 -0.438695 0 3.158551 0 0 -0.371045 0 3.4437 0 0 -0.393724 0 3.457739 0 0 -0.34815 -0.356016 0 3.43374 0 +N N61 1 0.36340029 0.21527957 0.37497202 1 0 -0.438606 0 3.158315 0 0 -0.37092 0 3.443488 0 0 -0.393604 0 3.457539 0 0 -0.348116 -0.355895 0 3.433546 0 +N N62 1 0.74734964 0.94834971 0.50525465 1 0 -0.342474 0 3.377895 0 0 -0.288944 0 3.619036 0 0 -0.305117 0 3.62951 0 0 -0.373615 -0.277893 0 3.611366 0 +N N63 1 0.25264644 0.05164592 0.49474360 1 0 -0.342617 0 3.377928 0 0 -0.289131 0 3.619043 0 0 -0.305301 0 3.629512 0 0 -0.373654 -0.278082 0 3.611385 0 +N N64 1 0.77154696 0.68261457 0.09257824 1 0 -0.33503 0 3.383607 0 0 -0.275439 0 3.619587 0 0 -0.291855 0 3.628843 0 0 -0.377375 -0.264435 0 3.613179 0 +N N65 1 0.22845851 0.31738697 0.90742303 1 0 -0.335196 0 3.383671 0 0 -0.275552 0 3.619666 0 0 -0.291968 0 3.628915 0 0 -0.377384 -0.264517 0 3.613237 0 +O O66 1 0.45671091 0.33137986 0.75652307 1 0 -0.656426 0 1.978491 0 0 -0.60379 0 2.22775 0 0 -0.631132 0 2.218588 0 0 -0.331448 -0.585028 0 2.2339 0 +O O67 1 0.54328577 0.66861780 0.24346724 1 0 -0.656573 0 1.978321 0 0 -0.603941 0 2.227606 0 0 -0.631284 0 2.218439 0 0 -0.331525 -0.585176 0 2.233758 0 +O O68 1 0.28661259 0.50162541 0.56975137 1 0 -0.852635 0 1.84286 0 0 -0.786641 0 2.029105 0 0 -0.810912 0 1.99391 0 0 -0.597182 -0.769733 0 2.054087 0 +O O69 1 0.71339075 0.49838527 0.43024886 1 0 -0.852742 0 1.842695 0 0 -0.786713 0 2.028971 0 0 -0.810986 0 1.993772 0 0 -0.597225 -0.769799 0 2.05395 0 +O O70 1 0.16187778 0.66411482 0.67691317 1 0 -0.641083 0 1.929182 0 0 -0.589519 0 2.136487 0 0 -0.612914 0 2.124486 0 0 -0.342956 -0.573211 0 2.144214 0 +O O71 1 0.83813706 0.33589266 0.32309381 1 0 -0.641217 0 1.929064 0 0 -0.589656 0 2.136382 0 0 -0.61305 0 2.124379 0 0 -0.343051 -0.573349 0 2.144112 0 +O O72 1 0.64328801 0.42793090 0.64561602 1 0 -0.65373 0 2.020479 0 0 -0.580417 0 2.254383 0 0 -0.609707 0 2.244488 0 0 -0.323032 -0.560353 0 2.260735 0 +O O73 1 0.35670914 0.57207303 0.35437711 1 0 -0.65378 0 2.020383 0 0 -0.580506 0 2.254352 0 0 -0.609792 0 2.244452 0 0 -0.32304 -0.560444 0 2.260709 0 +O O74 1 0.33711848 0.63526516 0.83339632 1 0 -0.673542 0 2.016868 0 0 -0.607325 0 2.273535 0 0 -0.637256 0 2.263342 0 0 -0.341828 -0.586393 0 2.279694 0 +O O75 1 0.66288816 0.36473238 0.16660951 1 0 -0.673646 0 2.017055 0 0 -0.607396 0 2.273662 0 0 -0.637325 0 2.263465 0 0 -0.341841 -0.586463 0 2.279822 0 diff --git a/qmof_database/relaxed_structures/qmof-60cfddb.cif b/qmof_database/relaxed_structures/qmof-60cfddb.cif new file mode 100644 index 0000000000000000000000000000000000000000..031836935472b3ae33268de288e9b91b0623a2aa --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-60cfddb.cif @@ -0,0 +1,317 @@ +# generated using pymatgen +data_Zn2P2H26C25(NO3)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.32401053 +_cell_length_b 11.49430053 +_cell_length_c 28.44076428 +_cell_angle_alpha 89.99991985 +_cell_angle_beta 90.00000891 +_cell_angle_gamma 115.34316311 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn2P2H26C25(NO3)4 +_chemical_formula_sum 'Zn8 P8 H104 C100 N16 O48' +_cell_volume 3050.18044826 +_cell_formula_units_Z 4 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.91165708 0.99504471 0.06293371 1 1.30029 0 0.718856 0.916913 0 2.370049 0 +Zn Zn1 1 0.08834056 0.50495420 0.56293410 1 1.300309 0 0.718846 0.916917 0 2.370066 0 +Zn Zn2 1 0.08834373 0.00495585 0.93706589 1 1.300305 0 0.718847 0.916871 0 2.370074 0 +Zn Zn3 1 0.91165836 0.49504444 0.43706620 1 1.300305 0 0.718858 0.916896 0 2.370096 0 +Zn Zn4 1 0.66982857 0.66603190 0.47704960 1 1.308474 0 0.720104 0.928918 0 2.365831 0 +Zn Zn5 1 0.33016886 0.83396822 0.97704947 1 1.308421 0 0.720147 0.929019 0 2.36575 0 +Zn Zn6 1 0.33017086 0.33396577 0.52295035 1 1.308463 0 0.720099 0.928921 0 2.365859 0 +Zn Zn7 1 0.66983246 0.16603137 0.02295048 1 1.30839 0 0.720122 0.928924 0 2.365799 0 +P P8 1 0.59496874 0.87432018 0.04441559 1 3.389398 0 0.279958 1.202628 0 5.46331 0 +P P9 1 0.40503755 0.62568265 0.54441312 1 3.388945 0 0.27996 1.202753 0 5.463259 0 +P P10 1 0.40503452 0.12567942 0.95558400 1 3.38922 0 0.279951 1.202588 0 5.463287 0 +P P11 1 0.59496474 0.37431695 0.45558612 1 3.389182 0 0.280026 1.202867 0 5.463035 0 +P P12 1 0.93438202 0.16904028 0.97624519 1 3.367187 0 0.278607 1.200051 0 5.443455 0 +P P13 1 0.06561909 0.33095792 0.47624555 1 3.366811 0 0.278704 1.200166 0 5.443308 0 +P P14 1 0.06561690 0.83095835 0.02375440 1 3.367171 0 0.278677 1.20011 0 5.443372 0 +P P15 1 0.93437932 0.66904167 0.52375440 1 3.367163 0 0.278715 1.20017 0 5.443269 0 +H H16 1 0.62756163 0.19501677 0.79671308 1 0.102585 0 0.110756 0.137662 0 0.996836 0 +H H17 1 0.37243919 0.30498505 0.29671241 1 0.102648 0 0.110765 0.137717 0 0.996774 0 +H H18 1 0.37243918 0.80498379 0.20328722 1 0.102626 0 0.110748 0.137674 0 0.996804 0 +H H19 1 0.62756060 0.69501744 0.70328753 1 0.102614 0 0.11074 0.137672 0 0.996801 0 +H H20 1 0.49688076 0.99625964 0.74915681 1 0.141665 0 0.11063 0.116215 0 1.02896 0 +H H21 1 0.50312175 0.50374525 0.24915703 1 0.141661 0 0.110616 0.116205 0 1.029013 0 +H H22 1 0.50312142 0.00374381 0.25084348 1 0.141644 0 0.110631 0.11623 0 1.028988 0 +H H23 1 0.49687753 0.49625820 0.75084292 1 0.141775 0 0.110623 0.116201 0 1.028968 0 +H H24 1 0.53631126 0.76558889 0.86264785 1 0.111549 0 0.103122 0.100184 0 1.061368 0 +H H25 1 0.46368874 0.73441266 0.36264934 1 0.111395 0 0.103113 0.100182 0 1.06138 0 +H H26 1 0.46368669 0.23440975 0.13735174 1 0.111418 0 0.103138 0.100237 0 1.061374 0 +H H27 1 0.53631202 0.26558982 0.63735131 1 0.111451 0 0.103114 0.10018 0 1.061394 0 +H H28 1 0.66281467 0.96396011 0.91129136 1 0.108364 0 0.106444 0.129565 0 1.013976 0 +H H29 1 0.33718679 0.53603835 0.41129120 1 0.108374 0 0.10644 0.129553 0 1.014003 0 +H H30 1 0.33718619 0.03603852 0.08870823 1 0.108375 0 0.106446 0.129569 0 1.013956 0 +H H31 1 0.66281448 0.46396317 0.58870910 1 0.10839 0 0.106445 0.129564 0 1.013975 0 +H H32 1 0.74703395 0.18694694 0.91394236 1 0.644139 0 0.302177 0.360285 0 0.976075 0 +H H33 1 0.25296721 0.31305344 0.41394238 1 0.644145 0 0.302194 0.360305 0 0.976054 0 +H H34 1 0.25296737 0.81305266 0.08605759 1 0.644146 0 0.302198 0.360315 0 0.97605 0 +H H35 1 0.74703406 0.68694808 0.58605721 1 0.644134 0 0.302181 0.360302 0 0.976058 0 +H H36 1 0.76133758 0.81243073 0.93608926 1 0.11824 0 0.108424 0.134384 0 1.006912 0 +H H37 1 0.23866282 0.68756956 0.43608901 1 0.118231 0 0.10841 0.134348 0 1.006938 0 +H H38 1 0.23866277 0.18756886 0.06391068 1 0.118223 0 0.10841 0.134352 0 1.00695 0 +H H39 1 0.76133554 0.31243197 0.56391024 1 0.118209 0 0.108438 0.134388 0 1.006908 0 +H H40 1 0.79638739 0.77379097 0.85133171 1 0.12178 0 0.106383 0.106222 0 1.048852 0 +H H41 1 0.20361309 0.72621158 0.35133143 1 0.121786 0 0.106335 0.106176 0 1.048862 0 +H H42 1 0.20361388 0.22621055 0.14866824 1 0.121764 0 0.106376 0.106197 0 1.048965 0 +H H43 1 0.79638385 0.27378898 0.64866782 1 0.121857 0 0.106366 0.106193 0 1.04894 0 +H H44 1 0.66421530 0.37156233 0.87962782 1 0.149599 0 0.107057 0.116144 0 1.057239 0 +H H45 1 0.33578010 0.12843819 0.37962796 1 0.149739 0 0.107077 0.116162 0 1.057215 0 +H H46 1 0.33578168 0.62843630 0.12037177 1 0.149605 0 0.107072 0.116153 0 1.057241 0 +H H47 1 0.66421827 0.87156333 0.62037199 1 0.149608 0 0.107078 0.116172 0 1.057223 0 +H H48 1 0.62569539 0.40834938 0.96447715 1 0.092579 0 0.105503 0.122154 0 1.023286 0 +H H49 1 0.37430090 0.09164888 0.46447695 1 0.09257 0 0.105487 0.122131 0 1.023319 0 +H H50 1 0.37430160 0.59164926 0.03552280 1 0.09256 0 0.105473 0.12208 0 1.023244 0 +H H51 1 0.62569991 0.90835168 0.53552264 1 0.092685 0 0.10544 0.122046 0 1.023309 0 +H H52 1 0.70258252 0.71752509 0.01154908 1 0.635114 0 0.303488 0.362321 0 0.966774 0 +H H53 1 0.29741759 0.78247498 0.51154898 1 0.635097 0 0.303489 0.36236 0 0.966708 0 +H H54 1 0.29742022 0.28247547 0.98845086 1 0.635089 0 0.303479 0.362328 0 0.966744 0 +H H55 1 0.70258179 0.21752461 0.48845062 1 0.635119 0 0.303483 0.362307 0 0.966766 0 +H H56 1 0.07792707 0.96271083 0.13854172 1 0.109614 0 0.114153 0.084824 0 1.035321 0 +H H57 1 0.92207092 0.53728873 0.63854249 1 0.10956 0 0.11418 0.084867 0 1.035332 0 +H H58 1 0.92207374 0.03728973 0.86145788 1 0.109824 0 0.114147 0.084813 0 1.035299 0 +H H59 1 0.07792755 0.46270894 0.36145781 1 0.109554 0 0.114141 0.08482 0 1.035336 0 +H H60 1 0.10457197 0.99564275 0.22550351 1 0.122446 0 0.109157 0.121126 0 1.024225 0 +H H61 1 0.89542737 0.50435550 0.72550394 1 0.12246 0 0.109147 0.121136 0 1.024172 0 +H H62 1 0.89543032 0.00435685 0.77449679 1 0.122508 0 0.109117 0.121093 0 1.024316 0 +H H63 1 0.10457110 0.49564217 0.27449635 1 0.122461 0 0.109184 0.121145 0 1.024224 0 +H H64 1 0.76775996 0.12378360 0.21948917 1 0.104583 0 0.107358 0.112437 0 1.043948 0 +H H65 1 0.23224052 0.37621757 0.71948900 1 0.104578 0 0.107357 0.11242 0 1.043966 0 +H H66 1 0.23224233 0.87621600 0.78051113 1 0.104552 0 0.10734 0.112422 0 1.043978 0 +H H67 1 0.76775978 0.62378396 0.28051129 1 0.104595 0 0.107367 0.112438 0 1.043929 0 +H H68 1 0.75191532 0.08172384 0.13322778 1 0.130344 0 0.116114 0.095866 0 1.012732 0 +H H69 1 0.24808340 0.41827575 0.63322725 1 0.13025 0 0.116134 0.095875 0 1.012713 0 +H H70 1 0.24808742 0.91827672 0.86677322 1 0.130311 0 0.116118 0.09586 0 1.012689 0 +H H71 1 0.75191598 0.58172385 0.36677340 1 0.130324 0 0.116124 0.095856 0 1.012723 0 +H H72 1 0.06847597 0.13995202 0.28992888 1 0.080823 0 0.103163 0.11817 0 0.973236 0 +H H73 1 0.93152257 0.36004501 0.78992877 1 0.080798 0 0.103148 0.118136 0 0.973266 0 +H H74 1 0.93152347 0.86004565 0.71007212 1 0.080813 0 0.103162 0.118192 0 0.973251 0 +H H75 1 0.06847492 0.63995266 0.21007153 1 0.080812 0 0.103155 0.118163 0 0.97327 0 +H H76 1 0.92446477 0.98940579 0.29881555 1 0.044373 0 0.097651 0.103878 0 0.978156 0 +H H77 1 0.07553252 0.51059217 0.79881594 1 0.044393 0 0.097652 0.10388 0 0.978175 0 +H H78 1 0.07553369 0.01059188 0.70118404 1 0.044413 0 0.097662 0.103919 0 0.978148 0 +H H79 1 0.92446493 0.48940743 0.20118435 1 0.044389 0 0.097658 0.103896 0 0.978144 0 +H H80 1 0.75150098 0.08982922 0.29865371 1 0.074757 0 0.092255 0.094975 0 1.002831 0 +H H81 1 0.24849795 0.41017067 0.79865389 1 0.074775 0 0.092258 0.09499 0 1.002787 0 +H H82 1 0.24849794 0.91016942 0.70134658 1 0.074771 0 0.092255 0.094981 0 1.002786 0 +H H83 1 0.75150189 0.58982989 0.20134676 1 0.074762 0 0.092261 0.094986 0 1.002819 0 +H H84 1 0.89241903 0.24186630 0.28632876 1 0.045673 0 0.091058 0.090273 0 0.99981 0 +H H85 1 0.10757997 0.25813171 0.78632971 1 0.045678 0 0.091049 0.090232 0 0.999828 0 +H H86 1 0.10757994 0.75813041 0.71367119 1 0.045653 0 0.091036 0.090208 0 0.999816 0 +H H87 1 0.89241844 0.74186788 0.21367129 1 0.045661 0 0.091036 0.090223 0 0.99984 0 +H H88 1 0.84169718 0.23342368 0.36929700 1 0.04656 0 0.097972 0.10348 0 0.986559 0 +H H89 1 0.15830257 0.26657785 0.86929795 1 0.046645 0 0.09798 0.10347 0 0.986558 0 +H H90 1 0.15830220 0.76657592 0.63070260 1 0.046626 0 0.097969 0.103455 0 0.986582 0 +H H91 1 0.84169728 0.73342271 0.13070270 1 0.046552 0 0.097971 0.103468 0 0.986555 0 +H H92 1 0.01245134 0.23248129 0.36221840 1 0.062721 0 0.094711 0.097172 0 1.01524 0 +H H93 1 0.98754796 0.26751931 0.86221940 1 0.062712 0 0.094703 0.097158 0 1.015213 0 +H H94 1 0.98754758 0.76751735 0.63778119 1 0.062759 0 0.094714 0.097175 0 1.015191 0 +H H95 1 0.01245142 0.73248029 0.13778160 1 0.062705 0 0.094699 0.097143 0 1.015252 0 +H H96 1 0.04861442 0.03878588 0.38392251 1 0.10466 0 0.109116 0.123108 0 1.015947 0 +H H97 1 0.95138387 0.46121463 0.88392305 1 0.104659 0 0.109114 0.123082 0 1.015986 0 +H H98 1 0.95138496 0.96121372 0.61607813 1 0.104652 0 0.109099 0.123082 0 1.015974 0 +H H99 1 0.04861648 0.53878497 0.11607795 1 0.104661 0 0.109086 0.123059 0 1.015886 0 +H H100 1 0.95225917 0.83151710 0.42901358 1 0.143584 0 0.117025 0.098682 0 1.017719 0 +H H101 1 0.04773976 0.66848419 0.92901388 1 0.143576 0 0.117024 0.098682 0 1.017676 0 +H H102 1 0.04774118 0.16848250 0.57098637 1 0.143585 0 0.117035 0.098703 0 1.017684 0 +H H103 1 0.95226059 0.33151541 0.07098607 1 0.143577 0 0.117011 0.098661 0 1.017692 0 +H H104 1 0.55413802 0.83500588 0.44245343 1 0.087636 0 0.11736 0.091701 0 1.025688 0 +H H105 1 0.44586237 0.66499438 0.94245375 1 0.087615 0 0.117348 0.091722 0 1.025677 0 +H H106 1 0.44586182 0.16499468 0.55754687 1 0.087804 0 0.117355 0.091707 0 1.025675 0 +H H107 1 0.55413748 0.33500618 0.05754619 1 0.087643 0 0.117354 0.091741 0 1.025633 0 +H H108 1 0.63039640 0.03667689 0.39553755 1 0.12422 0 0.11412 0.12856 0 0.983276 0 +H H109 1 0.36960188 0.46332357 0.89553805 1 0.124242 0 0.114116 0.128573 0 0.983298 0 +H H110 1 0.36960349 0.96332174 0.60446275 1 0.124216 0 0.114108 0.128567 0 0.983205 0 +H H111 1 0.63039700 0.53667699 0.10446260 1 0.124249 0 0.114121 0.128607 0 0.983175 0 +H H112 1 0.51574692 0.79596532 0.08184956 1 -0.453446 0 0.092334 -0.103068 0 0.981383 0 +H H113 1 0.48425304 0.70403639 0.58184845 1 -0.453219 0 0.092344 -0.103104 0 0.981421 0 +H H114 1 0.48425103 0.20403331 0.91814968 1 -0.453293 0 0.09233 -0.103096 0 0.981419 0 +H H115 1 0.51574588 0.29596224 0.41815149 1 -0.453405 0 0.092333 -0.103133 0 0.981412 0 +H H116 1 0.04799370 0.28560586 0.96217167 1 -0.451827 0 0.089926 -0.105176 0 0.987694 0 +H H117 1 0.95200739 0.21439433 0.46217215 1 -0.451831 0 0.089934 -0.105166 0 0.98767 0 +H H118 1 0.95200711 0.71439470 0.03782792 1 -0.451835 0 0.089949 -0.105141 0 0.987688 0 +H H119 1 0.04799006 0.78560527 0.53782745 1 -0.451802 0 0.089947 -0.105152 0 0.987689 0 +C C120 1 0.65375672 0.09152577 0.85650335 1 0.510344 0 0.098598 0.343658 0 4.041787 0 +C C121 1 0.34624737 0.40847677 0.35650297 1 0.510932 0 0.098577 0.343684 0 4.04174 0 +C C122 1 0.34624597 0.90847671 0.14349554 1 0.510813 0 0.09855 0.343708 0 4.041824 0 +C C123 1 0.65375532 0.59152572 0.64349697 1 0.510301 0 0.098599 0.343654 0 4.04174 0 +C C124 1 0.60667157 0.10043932 0.81072222 1 0.037938 0 -0.096947 -0.191142 0 3.92751 0 +C C125 1 0.39333112 0.39956437 0.31072256 1 0.037924 0 -0.096982 -0.191231 0 3.927513 0 +C C126 1 0.39333067 0.89956221 0.18927842 1 0.037956 0 -0.096956 -0.19117 0 3.927422 0 +C C127 1 0.60666964 0.60043811 0.68927774 1 0.037987 0 -0.096968 -0.191204 0 3.927551 0 +C C128 1 0.53454523 0.99011152 0.78435172 1 0.002926 0 -0.077438 -0.097523 0 4.016722 0 +C C129 1 0.46545825 0.50989130 0.28435263 1 0.002884 0 -0.07743 -0.097544 0 4.016897 0 +C C130 1 0.46545604 0.00989000 0.21564752 1 0.002973 0 -0.077421 -0.097567 0 4.016796 0 +C C131 1 0.53454394 0.49011214 0.71564731 1 0.002766 0 -0.077426 -0.097491 0 4.01675 0 +C C132 1 0.51029614 0.87024487 0.80356221 1 0.163382 0 0.059156 0.023064 0 3.978455 0 +C C133 1 0.48970824 0.62975980 0.30356306 1 0.163411 0 0.059156 0.023074 0 3.978602 0 +C C134 1 0.48970656 0.12975761 0.19643774 1 0.163427 0 0.059204 0.023217 0 3.978467 0 +C C135 1 0.51029395 0.37024365 0.69643724 1 0.163366 0 0.059172 0.023106 0 3.978497 0 +C C136 1 0.55700332 0.86018377 0.84895481 1 0.000766 0 -0.084622 -0.099853 0 4.009651 0 +C C137 1 0.44299863 0.63981783 0.34895564 1 0.000824 0 -0.084614 -0.099872 0 4.009655 0 +C C138 1 0.44299744 0.13981871 0.15104409 1 0.000843 0 -0.084657 -0.10001 0 4.009569 0 +C C139 1 0.55700070 0.36018369 0.65104536 1 0.000874 0 -0.084611 -0.099887 0 4.009639 0 +C C140 1 0.62775458 0.97020319 0.87561440 1 -0.03131 0 -0.105645 -0.209748 0 3.959106 0 +C C141 1 0.37224642 0.52979639 0.37561529 1 -0.031313 0 -0.105595 -0.209666 0 3.959063 0 +C C142 1 0.37224678 0.02979449 0.12438520 1 -0.031233 0 -0.105579 -0.20968 0 3.959083 0 +C C143 1 0.62775577 0.47020706 0.62438500 1 -0.031293 0 -0.105618 -0.209672 0 3.958971 0 +C C144 1 0.69240464 0.61223789 0.95555926 1 0.597507 0 0.101703 0.35243 0 4.044482 0 +C C145 1 0.30759237 0.88776136 0.45555924 1 0.5975 0 0.101666 0.352374 0 4.044433 0 +C C146 1 0.30759520 0.38776267 0.04444069 1 0.597417 0 0.101673 0.35234 0 4.044571 0 +C C147 1 0.69240605 0.11223824 0.54444000 1 0.597418 0 0.101678 0.352348 0 4.044481 0 +C C148 1 0.73897630 0.71605062 0.92349750 1 0.012566 0 -0.103516 -0.212637 0 3.945973 0 +C C149 1 0.26102126 0.78394780 0.42349790 1 0.012571 0 -0.103477 -0.212522 0 3.945856 0 +C C150 1 0.26102308 0.28394898 0.07650209 1 0.012597 0 -0.103505 -0.212591 0 3.945936 0 +C C151 1 0.73897522 0.21605180 0.57650170 1 0.012601 0 -0.103522 -0.212607 0 3.94584 0 +C C152 1 0.75945619 0.69529984 0.87662043 1 -0.056002 0 -0.080839 -0.093292 0 4.002278 0 +C C153 1 0.24053996 0.80469973 0.37661976 1 -0.055974 0 -0.080854 -0.093335 0 4.00225 0 +C C154 1 0.24054176 0.30469879 0.12337987 1 -0.056001 0 -0.080837 -0.093255 0 4.00229 0 +C C155 1 0.75945601 0.19530084 0.62338019 1 -0.056077 0 -0.080809 -0.093268 0 4.002277 0 +C C156 1 0.73263739 0.57130770 0.86127875 1 0.177535 0 0.057582 0.021941 0 3.987084 0 +C C157 1 0.26735874 0.92869386 0.36127942 1 0.177514 0 0.057594 0.02191 0 3.987128 0 +C C158 1 0.26736102 0.42869190 0.13872084 1 0.177532 0 0.057548 0.02189 0 3.987094 0 +C C159 1 0.73263769 0.07130767 0.63872053 1 0.177524 0 0.057593 0.021969 0 3.987089 0 +C C160 1 0.68282626 0.46672056 0.89241789 1 -0.048616 0 -0.08444 -0.114652 0 4.020363 0 +C C161 1 0.31716866 0.03327896 0.39241737 1 -0.048713 0 -0.084475 -0.114691 0 4.020454 0 +C C162 1 0.31717118 0.53327904 0.10758241 1 -0.048535 0 -0.084455 -0.11467 0 4.020433 0 +C C163 1 0.68282925 0.96672161 0.60758257 1 -0.048521 0 -0.084478 -0.114723 0 4.020398 0 +C C164 1 0.66290027 0.48735936 0.93928758 1 -0.030525 0 -0.102447 -0.197632 0 3.940171 0 +C C165 1 0.33709601 0.01264093 0.43928778 1 -0.030557 0 -0.102442 -0.197598 0 3.940117 0 +C C166 1 0.33709672 0.51263928 0.06071202 1 -0.030579 0 -0.102386 -0.197478 0 3.940095 0 +C C167 1 0.66290379 0.98736156 0.56071182 1 -0.030684 0 -0.102405 -0.197524 0 3.940078 0 +C C168 1 0.01065876 0.99686485 0.15833829 1 0.396388 0 0.043138 0.092029 0 3.95892 0 +C C169 1 0.98934017 0.50313463 0.65833838 1 0.396489 0 0.043105 0.091926 0 3.958965 0 +C C170 1 0.98934399 0.00313570 0.84166166 1 0.396237 0 0.043143 0.092069 0 3.958889 0 +C C171 1 0.01065876 0.49686401 0.34166156 1 0.396465 0 0.043123 0.091954 0 3.958937 0 +C C172 1 0.02470581 0.01581658 0.20643397 1 -0.016472 0 -0.078569 -0.175041 0 3.907054 0 +C C173 1 0.97529474 0.48418271 0.70643484 1 -0.016624 0 -0.07853 -0.174957 0 3.906991 0 +C C174 1 0.97529744 0.98418301 0.79356598 1 -0.016474 0 -0.078487 -0.174946 0 3.907233 0 +C C175 1 0.02470516 0.51581593 0.29356545 1 -0.016521 0 -0.07855 -0.174934 0 3.906995 0 +C C176 1 0.93758798 0.06284932 0.23014467 1 0.007323 0 0.030675 0.198458 0 3.895464 0 +C C177 1 0.06241346 0.43715180 0.73014446 1 0.007423 0 0.03067 0.198417 0 3.895541 0 +C C178 1 0.06241574 0.93715123 0.76985598 1 0.00729 0 0.03063 0.198336 0 3.895613 0 +C C179 1 0.93758542 0.56284876 0.26985654 1 0.007358 0 0.030643 0.19837 0 3.895535 0 +C C180 1 0.83877011 0.08771922 0.20322766 1 -0.000787 0 -0.081173 -0.176631 0 3.922694 0 +C C181 1 0.16123136 0.41228201 0.70322853 1 -0.00082 0 -0.081189 -0.176614 0 3.922712 0 +C C182 1 0.16123264 0.91228134 0.79677193 1 -0.000812 0 -0.081154 -0.176582 0 3.922677 0 +C C183 1 0.83877042 0.58771855 0.29677212 1 -0.000806 0 -0.081135 -0.176555 0 3.922641 0 +C C184 1 0.82949887 0.06556734 0.15508937 1 0.453281 0 0.047603 0.101702 0 3.934961 0 +C C185 1 0.17049977 0.43443409 0.65508917 1 0.453455 0 0.047633 0.101753 0 3.934924 0 +C C186 1 0.17050240 0.93443419 0.84491058 1 0.453457 0 0.047619 0.101758 0 3.934867 0 +C C187 1 0.82949961 0.56556551 0.34491113 1 0.453355 0 0.047629 0.101757 0 3.934896 0 +C C188 1 0.95348349 0.08419091 0.28226281 1 -0.023923 0 -0.156259 -0.205869 0 3.938872 0 +C C189 1 0.04651552 0.41580711 0.78226297 1 -0.023908 0 -0.15627 -0.205879 0 3.938978 0 +C C190 1 0.04651549 0.91580580 0.71773749 1 -0.023914 0 -0.156271 -0.205956 0 3.939032 0 +C C191 1 0.95348575 0.58419441 0.21773768 1 -0.023918 0 -0.156258 -0.205899 0 3.938908 0 +C C192 1 0.86666529 0.14938559 0.30390848 1 -0.036117 0 -0.163162 -0.133563 0 3.912455 0 +C C193 1 0.13333364 0.35061428 0.80390903 1 -0.036118 0 -0.163153 -0.133532 0 3.912508 0 +C C194 1 0.13333410 0.85061401 0.69609111 1 -0.036127 0 -0.16315 -0.133497 0 3.912544 0 +C C195 1 0.86666478 0.64938532 0.19609162 1 -0.035901 0 -0.163149 -0.133538 0 3.912533 0 +C C196 1 0.89673930 0.17591846 0.35680157 1 -0.057259 0 -0.160376 -0.21443 0 3.946363 0 +C C197 1 0.10325954 0.32408119 0.85680178 1 -0.057342 0 -0.160358 -0.214345 0 3.946268 0 +C C198 1 0.10326105 0.82408113 0.64319908 1 -0.057383 0 -0.160328 -0.214296 0 3.946229 0 +C C199 1 0.89674127 0.67591937 0.14319922 1 -0.057453 0 -0.160345 -0.214295 0 3.946202 0 +C C200 1 0.84650235 0.05439937 0.38504487 1 0.038639 0 0.02167 0.178589 0 3.93069 0 +C C201 1 0.15349641 0.44560210 0.88504536 1 0.038668 0 0.02162 0.178468 0 3.930805 0 +C C202 1 0.15349703 0.94560023 0.61495543 1 0.038665 0 0.021617 0.178443 0 3.930676 0 +C C203 1 0.84650155 0.55439654 0.11495529 1 0.038501 0 0.021605 0.178408 0 3.930821 0 +C C204 1 0.93705158 0.99501270 0.39523104 1 -0.007884 0 -0.083073 -0.185196 0 3.931553 0 +C C205 1 0.06294837 0.50498872 0.89523143 1 -0.007828 0 -0.083074 -0.185146 0 3.931572 0 +C C206 1 0.06294872 0.00498882 0.60476961 1 -0.007741 0 -0.083035 -0.185132 0 3.931606 0 +C C207 1 0.93705010 0.49500896 0.10476887 1 -0.007801 0 -0.083051 -0.185123 0 3.931675 0 +C C208 1 0.88537898 0.88088154 0.42060591 1 0.416362 0 0.044342 0.092513 0 3.942845 0 +C C209 1 0.11462242 0.61911882 0.92060589 1 0.416297 0 0.044416 0.092608 0 3.942792 0 +C C210 1 0.11461944 0.11911806 0.57939474 1 0.416182 0 0.044306 0.092473 0 3.942891 0 +C C211 1 0.88537885 0.38088271 0.07939476 1 0.416227 0 0.044397 0.092631 0 3.942944 0 +C C212 1 0.66147687 0.88207588 0.42757056 1 0.478158 0 0.047881 0.099303 0 3.944065 0 +C C213 1 0.33852165 0.61792252 0.92757090 1 0.478076 0 0.047863 0.09922 0 3.944131 0 +C C214 1 0.33852353 0.11792179 0.57243009 1 0.477904 0 0.047898 0.099285 0 3.943999 0 +C C215 1 0.66147967 0.38207708 0.07242975 1 0.478089 0 0.047811 0.099166 0 3.944181 0 +C C216 1 0.70548708 0.99455099 0.40169253 1 -0.036971 0 -0.074344 -0.160425 0 3.914591 0 +C C217 1 0.29451338 0.50544944 0.90169328 1 -0.037001 0 -0.074325 -0.160386 0 3.914648 0 +C C218 1 0.29451277 0.00544957 0.59830742 1 -0.036991 0 -0.074322 -0.160352 0 3.914547 0 +C C219 1 0.70548988 0.49455016 0.09830772 1 -0.036819 0 -0.074289 -0.160382 0 3.914577 0 +N N220 1 0.43474303 0.75404434 0.77641459 1 0.335231 0 0.046311 0.516903 0 4.203669 0 +N N221 1 0.56525950 0.74595852 0.27641643 1 0.335238 0 0.046331 0.516744 0 4.203652 0 +N N222 1 0.56525824 0.24595719 0.22358325 1 0.335201 0 0.046304 0.516735 0 4.203705 0 +N N223 1 0.43473988 0.25404108 0.72358422 1 0.335259 0 0.046323 0.516786 0 4.203595 0 +N N224 1 0.76116925 0.55143574 0.81278956 1 0.304345 0 0.045981 0.511824 0 4.208459 0 +N N225 1 0.23882751 0.94856312 0.31278915 1 0.304305 0 0.046119 0.512116 0 4.208303 0 +N N226 1 0.23882876 0.44856097 0.18721074 1 0.304388 0 0.046036 0.511892 0 4.208355 0 +N N227 1 0.76117085 0.05143841 0.68721044 1 0.304613 0 0.046038 0.51195 0 4.208456 0 +N N228 1 0.91450746 0.02113609 0.13272219 1 -1.265659 0 -0.345478 -0.270861 0 3.610023 0 +N N229 1 0.08548978 0.47886446 0.63272231 1 -1.265721 0 -0.345508 -0.270888 0 3.610087 0 +N N230 1 0.08549381 0.97886543 0.86727811 1 -1.265847 0 -0.345487 -0.270926 0 3.610082 0 +N N231 1 0.91450817 0.52113417 0.36727798 1 -1.265716 0 -0.345514 -0.270904 0 3.610069 0 +N N232 1 0.74927088 0.82528752 0.43674719 1 -1.293194 0 -0.339889 -0.262078 0 3.596115 0 +N N233 1 0.25072758 0.67471277 0.93674750 1 -1.293152 0 -0.339917 -0.262104 0 3.5962 0 +N N234 1 0.25072896 0.17471304 0.56325311 1 -1.293034 0 -0.339904 -0.262094 0 3.596011 0 +N N235 1 0.74927083 0.32528683 0.06325280 1 -1.29314 0 -0.339881 -0.262086 0 3.596258 0 +O O236 1 0.72327517 0.20195986 0.88059515 1 -1.176285 0 -0.340818 -0.452201 0 2.356383 0 +O O237 1 0.27672700 0.29804066 0.38059483 1 -1.17677 0 -0.340793 -0.452186 0 2.356279 0 +O O238 1 0.27672854 0.79804070 0.11940515 1 -1.176826 0 -0.340842 -0.452266 0 2.356424 0 +O O239 1 0.72327620 0.70196086 0.61940441 1 -1.176293 0 -0.340812 -0.452216 0 2.356298 0 +O O240 1 0.37908160 0.76198303 0.73830872 1 -0.486425 0 -0.150035 -0.361615 0 1.920372 0 +O O241 1 0.62092715 0.73802480 0.23831091 1 -0.486457 0 -0.150032 -0.361518 0 1.920328 0 +O O242 1 0.62092630 0.23802427 0.26168912 1 -0.486438 0 -0.150067 -0.361569 0 1.920333 0 +O O243 1 0.37907361 0.26197769 0.76168938 1 -0.486491 0 -0.150067 -0.36159 0 1.920311 0 +O O244 1 0.42730368 0.65007578 0.79262339 1 -0.511415 0 -0.150849 -0.365265 0 1.93565 0 +O O245 1 0.57269443 0.84992798 0.29262482 1 -0.511461 0 -0.150905 -0.365235 0 1.935611 0 +O O246 1 0.57269320 0.34992671 0.20737444 1 -0.511449 0 -0.15087 -0.365226 0 1.935583 0 +O O247 1 0.42730485 0.15007547 0.70737512 1 -0.51138 0 -0.150871 -0.365223 0 1.935679 0 +O O248 1 0.67471908 0.62570413 0.00158981 1 -1.156034 0 -0.33849 -0.445623 0 2.346406 0 +O O249 1 0.32528054 0.87429695 0.50158966 1 -1.156027 0 -0.338487 -0.445658 0 2.346368 0 +O O250 1 0.32528270 0.37429643 0.99841013 1 -1.155974 0 -0.338501 -0.445625 0 2.34639 0 +O O251 1 0.67471879 0.12570457 0.49840994 1 -1.156001 0 -0.338493 -0.445586 0 2.346446 0 +O O252 1 0.73012453 0.43901665 0.79931316 1 -0.491461 0 -0.145931 -0.367566 0 1.961155 0 +O O253 1 0.26987145 0.06098516 0.29931297 1 -0.491433 0 -0.14595 -0.36765 0 1.961018 0 +O O254 1 0.26987582 0.56098295 0.20068714 1 -0.491466 0 -0.145945 -0.367591 0 1.96105 0 +O O255 1 0.73012646 0.93901540 0.70068662 1 -0.491509 0 -0.145924 -0.367572 0 1.961005 0 +O O256 1 0.81734659 0.64726514 0.78655535 1 -0.488473 0 -0.146137 -0.356228 0 1.934493 0 +O O257 1 0.18265546 0.85273672 0.28655500 1 -0.48847 0 -0.146171 -0.356325 0 1.934563 0 +O O258 1 0.18265473 0.35273446 0.21344424 1 -0.488495 0 -0.146124 -0.356228 0 1.934581 0 +O O259 1 0.81734341 0.14726384 0.71344424 1 -0.488677 0 -0.146158 -0.356299 0 1.934682 0 +O O260 1 0.63005067 0.01230542 0.06001950 1 -1.452964 0 -0.38102 -0.740058 0 2.420906 0 +O O261 1 0.36996595 0.48769927 0.56001682 1 -1.452862 0 -0.380982 -0.740059 0 2.42092 0 +O O262 1 0.36994876 0.98769225 0.93997939 1 -1.452984 0 -0.380994 -0.740007 0 2.420868 0 +O O263 1 0.63003537 0.51230033 0.43998313 1 -1.452909 0 -0.381002 -0.740095 0 2.420864 0 +O O264 1 0.73281003 0.85207917 0.03970230 1 -1.44196 0 -0.377225 -0.728831 0 2.367924 0 +O O265 1 0.26718770 0.64791790 0.53970262 1 -1.441718 0 -0.377275 -0.728936 0 2.367806 0 +O O266 1 0.26719078 0.14792139 0.96029765 1 -1.441884 0 -0.377275 -0.72889 0 2.367902 0 +O O267 1 0.73281174 0.35207977 0.46029697 1 -1.441787 0 -0.377285 -0.728923 0 2.367778 0 +O O268 1 0.95690318 0.15572367 0.02896369 1 -1.437903 0 -0.379943 -0.733994 0 2.400918 0 +O O269 1 0.04309911 0.34427537 0.52896424 1 -1.437904 0 -0.379966 -0.733987 0 2.400901 0 +O O270 1 0.04309957 0.84427689 0.97103590 1 -1.437898 0 -0.379957 -0.733946 0 2.400914 0 +O O271 1 0.95689787 0.65572327 0.47103571 1 -1.437886 0 -0.379981 -0.733976 0 2.400918 0 +O O272 1 0.79436326 0.18556391 0.96756293 1 -1.440959 0 -0.377202 -0.724337 0 2.37138 0 +O O273 1 0.20563879 0.31443626 0.46756330 1 -1.440642 0 -0.377249 -0.724407 0 2.371379 0 +O O274 1 0.20563949 0.81443665 0.03243702 1 -1.440961 0 -0.377256 -0.724451 0 2.371352 0 +O O275 1 0.79435871 0.68556141 0.53243700 1 -1.441019 0 -0.377225 -0.724373 0 2.37137 0 +O O276 1 0.93462307 0.06023809 0.94530126 1 -1.45126 0 -0.380289 -0.721978 0 2.3817 0 +O O277 1 0.06537804 0.43976217 0.44530155 1 -1.451236 0 -0.380343 -0.722074 0 2.381646 0 +O O278 1 0.06537774 0.93976247 0.05469869 1 -1.45123 0 -0.380339 -0.722064 0 2.381663 0 +O O279 1 0.93462088 0.56023647 0.55469874 1 -1.45123 0 -0.380356 -0.722113 0 2.381616 0 +O O280 1 0.50695706 0.82955697 0.99929747 1 -1.460452 0 -0.383493 -0.723867 0 2.384994 0 +O O281 1 0.49304300 0.67045270 0.49929618 1 -1.460611 0 -0.383437 -0.723774 0 2.384942 0 +O O282 1 0.49304716 0.17044263 0.00070072 1 -1.460437 0 -0.38342 -0.723712 0 2.384966 0 +O O283 1 0.50695689 0.32954594 0.50070412 1 -1.460573 0 -0.383464 -0.72384 0 2.384928 0 diff --git a/qmof_database/relaxed_structures/qmof-6518f6f.cif b/qmof_database/relaxed_structures/qmof-6518f6f.cif new file mode 100644 index 0000000000000000000000000000000000000000..edb63c18b7091e932ee0650b5050a0eba8460ce1 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-6518f6f.cif @@ -0,0 +1,131 @@ +# generated using pymatgen +data_Cu2H14C19Br2N4O +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.03844210 +_cell_length_b 11.64867961 +_cell_length_c 11.64868871 +_cell_angle_alpha 83.86459709 +_cell_angle_beta 75.00056329 +_cell_angle_gamma 75.00061104 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cu2H14C19Br2N4O +_chemical_formula_sum 'Cu4 H28 C38 Br4 N8 O2' +_cell_volume 890.27220733 +_cell_formula_units_Z 2 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cu Cu0 1 0.75000052 0.68638787 0.31361164 1 0 0.418188 0 1.802315 0 0 0.304338 0 2.253746 0 0 0.317297 0 2.204126 0 0 0.440711 0.299801 0 2.285044 0 +Cu Cu1 1 0.24999919 0.31361190 0.68638904 1 0 0.418121 0 1.802374 0 0 0.304289 0 2.253853 0 0 0.31725 0 2.20422 0 0 0.440686 0.299725 0 2.285097 0 +Cu Cu2 1 0.74999722 0.50832662 0.49167330 1 0 0.353554 0 1.896612 0 0 0.270425 0 2.375405 0 0 0.290924 0 2.313805 0 0 0.18817 0.257264 0 2.417399 0 +Cu Cu3 1 0.24999997 0.49167224 0.50833046 1 0 0.353608 0 1.896481 0 0 0.270475 0 2.375259 0 0 0.290971 0 2.313651 0 0 0.188186 0.257319 0 2.417255 0 +H H4 1 0.09856508 0.45185972 0.27902143 1 0 0.089092 0 1.001196 0 0 0.091183 0 1.082113 0 0 0.0952 0 1.075704 0 0 0.11252 0.087971 0 1.087119 0 +H H5 1 0.40143999 0.72097874 0.54813908 1 0 0.089095 0 1.001247 0 0 0.091169 0 1.082174 0 0 0.095186 0 1.075767 0 0 0.112525 0.08796 0 1.087182 0 +H H6 1 0.90143794 0.54813918 0.72097881 1 0 0.089111 0 1.001251 0 0 0.091173 0 1.082192 0 0 0.09519 0 1.075783 0 0 0.112527 0.087965 0 1.087199 0 +H H7 1 0.59856003 0.27902372 0.45186040 1 0 0.089104 0 1.001168 0 0 0.091199 0 1.082125 0 0 0.09523 0 1.075677 0 0 0.112515 0.087985 0 1.087129 0 +H H8 1 0.95217888 0.74823373 0.04799932 1 0 0.110394 0 0.982008 0 0 0.114647 0 1.05222 0 0 0.118322 0 1.049304 0 0 0.114234 0.112105 0 1.054181 0 +H H9 1 0.54781847 0.95200241 0.25176525 1 0 0.110396 0 0.981973 0 0 0.114668 0 1.052164 0 0 0.118344 0 1.049247 0 0 0.114251 0.11213 0 1.054123 0 +H H10 1 0.04782522 0.25176608 0.95199979 1 0 0.11038 0 0.98205 0 0 0.114657 0 1.052227 0 0 0.118333 0 1.049311 0 0 0.114241 0.112117 0 1.054192 0 +H H11 1 0.45217382 0.04800088 0.74823453 1 0 0.110353 0 0.982097 0 0 0.114623 0 1.052291 0 0 0.118301 0 1.049373 0 0 0.114226 0.112084 0 1.054251 0 +H H12 1 0.25642112 0.57394589 0.91689876 1 0 0.117634 0 0.96891 0 0 0.126001 0 1.032989 0 0 0.128443 0 1.032497 0 0 0.11556 0.124142 0 1.033515 0 +H H13 1 0.24357685 0.08309980 0.42605507 1 0 0.117675 0 0.968901 0 0 0.126045 0 1.032968 0 0 0.128484 0 1.032482 0 0 0.115571 0.124184 0 1.033494 0 +H H14 1 0.74358409 0.42605482 0.08310179 1 0 0.117664 0 0.968972 0 0 0.126046 0 1.033009 0 0 0.128487 0 1.032528 0 0 0.115583 0.124188 0 1.033533 0 +H H15 1 0.75641551 0.91689992 0.57394595 1 0 0.117688 0 0.96888 0 0 0.126039 0 1.032966 0 0 0.12848 0 1.032473 0 0 0.11556 0.12418 0 1.033493 0 +H H16 1 0.39470193 0.32106803 0.24203075 1 0 0.109002 0 0.974582 0 0 0.115235 0 1.043437 0 0 0.118195 0 1.042449 0 0 0.093989 0.112867 0 1.04451 0 +H H17 1 0.10530249 0.75796756 0.67892833 1 0 0.108984 0 0.974602 0 0 0.115214 0 1.043471 0 0 0.118175 0 1.042481 0 0 0.093983 0.112845 0 1.044537 0 +H H18 1 0.60530511 0.67893180 0.75796874 1 0 0.108968 0 0.974581 0 0 0.115185 0 1.043467 0 0 0.118146 0 1.042476 0 0 0.093964 0.112813 0 1.044553 0 +H H19 1 0.89469424 0.24203219 0.32106940 1 0 0.108953 0 0.974604 0 0 0.115176 0 1.043488 0 0 0.118134 0 1.042501 0 0 0.093949 0.112803 0 1.044573 0 +H H20 1 0.62389487 0.12360800 0.18914420 1 0 0.095151 0 0.967993 0 0 0.105731 0 1.028937 0 0 0.108018 0 1.028537 0 0 0.10277 0.104062 0 1.029282 0 +H H21 1 0.87610325 0.81085521 0.87639002 1 0 0.095188 0 0.967921 0 0 0.105795 0 1.028842 0 0 0.108079 0 1.028447 0 0 0.102787 0.104125 0 1.029188 0 +H H22 1 0.37610777 0.87639180 0.81085600 1 0 0.095113 0 0.968054 0 0 0.105751 0 1.028932 0 0 0.108028 0 1.028554 0 0 0.10276 0.104082 0 1.029277 0 +H H23 1 0.12389094 0.18914363 0.12360908 1 0 0.095162 0 0.968017 0 0 0.105741 0 1.028961 0 0 0.108028 0 1.02856 0 0 0.102781 0.104073 0 1.029307 0 +H H24 1 0.58525646 0.19648162 0.82425186 1 0 0.093845 0 0.976802 0 0 0.10332 0 1.041951 0 0 0.106053 0 1.040204 0 0 0.102843 0.101202 0 1.04338 0 +H H25 1 0.91474942 0.17574841 0.80351652 1 0 0.093869 0 0.97675 0 0 0.103355 0 1.041885 0 0 0.106083 0 1.040143 0 0 0.102837 0.101234 0 1.043322 0 +H H26 1 0.41474365 0.80351727 0.17574972 1 0 0.093846 0 0.976772 0 0 0.103328 0 1.041913 0 0 0.106057 0 1.04017 0 0 0.10284 0.101209 0 1.043351 0 +H H27 1 0.08525509 0.82425051 0.19648434 1 0 0.093868 0 0.976757 0 0 0.103351 0 1.041895 0 0 0.106081 0 1.040152 0 0 0.102852 0.101232 0 1.043336 0 +H H28 1 0.36360727 0.39105034 0.87379182 1 0 0.101123 0 1.005323 0 0 0.105737 0 1.079647 0 0 0.110324 0 1.075423 0 0 0.090186 0.102188 0 1.083084 0 +H H29 1 0.13640377 0.12620494 0.60894824 1 0 0.101113 0 1.005243 0 0 0.105707 0 1.079596 0 0 0.110293 0 1.075371 0 0 0.090201 0.102161 0 1.083023 0 +H H30 1 0.63639646 0.60895036 0.12620812 1 0 0.101129 0 1.005291 0 0 0.105735 0 1.079625 0 0 0.110324 0 1.075399 0 0 0.090192 0.102184 0 1.083067 0 +H H31 1 0.86359776 0.87379395 0.39105053 1 0 0.101103 0 1.005264 0 0 0.105699 0 1.079607 0 0 0.110286 0 1.075383 0 0 0.090189 0.102151 0 1.083044 0 +C C32 1 0.10034888 0.50970695 0.19933315 1 0 0.177146 0 3.606815 0 0 0.118476 0 3.864911 0 0 0.133131 0 3.875303 0 0 0.136714 0.108248 0 3.85895 0 +C C33 1 0.39965287 0.80066468 0.49029191 1 0 0.177142 0 3.606849 0 0 0.1185 0 3.864941 0 0 0.133161 0 3.875333 0 0 0.136697 0.108267 0 3.858984 0 +C C34 1 0.89965149 0.49029461 0.80066465 1 0 0.177077 0 3.606731 0 0 0.118434 0 3.864853 0 0 0.133097 0 3.875246 0 0 0.136674 0.1082 0 3.858888 0 +C C35 1 0.60034133 0.19933416 0.50970804 1 0 0.177063 0 3.606894 0 0 0.118379 0 3.864998 0 0 0.133042 0 3.875401 0 0 0.136669 0.108151 0 3.859026 0 +C C36 1 0.02815835 0.65990222 0.07513916 1 0 -0.008948 0 3.721013 0 0 -0.039007 0 3.985122 0 0 -0.038733 0 4.004971 0 0 -0.006187 -0.038742 0 3.971369 0 +C C37 1 0.47184397 0.92486094 0.34009686 1 0 -0.008903 0 3.720981 0 0 -0.038963 0 3.985088 0 0 -0.038687 0 4.004942 0 0 -0.006187 -0.038703 0 3.97134 0 +C C38 1 0.97184538 0.34009848 0.92486077 1 0 -0.008885 0 3.721046 0 0 -0.038949 0 3.985145 0 0 -0.038668 0 4.004995 0 0 -0.006146 -0.038692 0 3.971392 0 +C C39 1 0.52815202 0.07514059 0.65990252 1 0 -0.008767 0 3.721195 0 0 -0.038815 0 3.985253 0 0 -0.038529 0 4.00509 0 0 -0.006098 -0.038561 0 3.971507 0 +C C40 1 0.17764070 0.57483942 0.01009993 1 0 -0.044831 0 3.644343 0 0 -0.08522 0 3.90195 0 0 -0.084195 0 3.92291 0 0 0.001206 -0.085543 0 3.887512 0 +C C41 1 0.32236251 0.98989865 0.42516144 1 0 -0.044905 0 3.644479 0 0 -0.085292 0 3.902079 0 0 -0.084269 0 3.923043 0 0 0.00121 -0.085615 0 3.887643 0 +C C42 1 0.82236263 0.42516217 0.98989911 1 0 -0.044908 0 3.64449 0 0 -0.085287 0 3.902067 0 0 -0.084268 0 3.923029 0 0 0.001204 -0.085615 0 3.887635 0 +C C43 1 0.67763388 0.01010199 0.57483968 1 0 -0.045101 0 3.64449 0 0 -0.085466 0 3.902085 0 0 -0.084441 0 3.923045 0 0 0.001112 -0.085793 0 3.887652 0 +C C44 1 0.36204922 0.36874910 0.06144571 1 0 0.195359 0 3.764628 0 0 0.187286 0 4.009235 0 0 0.195192 0 4.030082 0 0 0.102897 0.181792 0 3.995437 0 +C C45 1 0.13795399 0.93855308 0.63124981 1 0 0.195261 0 3.764767 0 0 0.187196 0 4.009356 0 0 0.195101 0 4.030202 0 0 0.102864 0.181702 0 3.995557 0 +C C46 1 0.63795453 0.63125160 0.93855594 1 0 0.195262 0 3.764947 0 0 0.187194 0 4.00954 0 0 0.195098 0 4.030388 0 0 0.102839 0.181702 0 3.995738 0 +C C47 1 0.86204422 0.06144668 0.36874940 1 0 0.195129 0 3.764938 0 0 0.187067 0 4.009534 0 0 0.194969 0 4.030384 0 0 0.10279 0.181575 0 3.995732 0 +C C48 1 0.43577965 0.29313308 0.15066252 1 0 -0.159217 0 3.726385 0 0 -0.177428 0 3.97864 0 0 -0.183298 0 3.998718 0 0 -0.094172 -0.173622 0 3.965457 0 +C C49 1 0.06422072 0.84933517 0.70686508 1 0 -0.159235 0 3.72647 0 0 -0.177457 0 3.978757 0 0 -0.183323 0 3.998829 0 0 -0.094186 -0.173646 0 3.965568 0 +C C50 1 0.56422738 0.70686675 0.84933612 1 0 -0.159201 0 3.726377 0 0 -0.177408 0 3.978664 0 0 -0.183274 0 3.998736 0 0 -0.094186 -0.173605 0 3.965477 0 +C C51 1 0.93577310 0.15066456 0.29313484 1 0 -0.159136 0 3.726421 0 0 -0.177346 0 3.978681 0 0 -0.183214 0 3.99876 0 0 -0.09414 -0.173541 0 3.965493 0 +C C52 1 0.56427017 0.18242054 0.12090274 1 0 -0.047445 0 3.714945 0 0 -0.068384 0 3.959269 0 0 -0.066566 0 3.979483 0 0 -0.077391 -0.06944 0 3.945507 0 +C C53 1 0.93573038 0.87909620 0.81757782 1 0 -0.047473 0 3.71488 0 0 -0.06843 0 3.95921 0 0 -0.066614 0 3.979425 0 0 -0.077404 -0.069483 0 3.945444 0 +C C54 1 0.43573504 0.81758017 0.87909781 1 0 -0.047438 0 3.714986 0 0 -0.068407 0 3.959311 0 0 -0.066594 0 3.979526 0 0 -0.077371 -0.069462 0 3.945546 0 +C C55 1 0.06426822 0.12090268 0.18242142 1 0 -0.047449 0 3.714915 0 0 -0.06838 0 3.959245 0 0 -0.066563 0 3.979463 0 0 -0.077381 -0.069434 0 3.94548 0 +C C56 1 0.62315460 0.14544497 0.00317708 1 0 -0.048684 0 3.759889 0 0 -0.031733 0 3.994127 0 0 -0.040225 0 4.019055 0 0 -0.020364 -0.025968 0 3.977176 0 +C C57 1 0.87684892 0.99682294 0.85455157 1 0 -0.048617 0 3.759724 0 0 -0.031668 0 3.993971 0 0 -0.040164 0 4.018901 0 0 -0.020342 -0.025907 0 3.977019 0 +C C58 1 0.37684882 0.85455305 0.99682405 1 0 -0.048592 0 3.759761 0 0 -0.031654 0 3.994013 0 0 -0.040147 0 4.018941 0 0 -0.020337 -0.025887 0 3.97706 0 +C C59 1 0.12314971 0.00317593 0.14544939 1 0 -0.048665 0 3.759897 0 0 -0.031718 0 3.994138 0 0 -0.040213 0 4.01907 0 0 -0.020361 -0.025954 0 3.977186 0 +C C60 1 0.54933683 0.22328552 0.91545819 1 0 -0.042093 0 3.721686 0 0 -0.064089 0 3.968795 0 0 -0.061906 0 3.987275 0 0 -0.074487 -0.065522 0 3.956789 0 +C C61 1 0.95066673 0.08454273 0.77671138 1 0 -0.042215 0 3.721831 0 0 -0.064222 0 3.968942 0 0 -0.062036 0 3.98743 0 0 -0.074539 -0.065656 0 3.956938 0 +C C62 1 0.45066369 0.77671248 0.08454513 1 0 -0.042107 0 3.721683 0 0 -0.064113 0 3.968799 0 0 -0.061925 0 3.987281 0 0 -0.074477 -0.06555 0 3.956801 0 +C C63 1 0.04933481 0.91545617 0.22328824 1 0 -0.042143 0 3.721794 0 0 -0.064152 0 3.968908 0 0 -0.061967 0 3.987394 0 0 -0.074509 -0.065589 0 3.95691 0 +C C64 1 0.42066213 0.33392653 0.94383996 1 0 -0.150808 0 3.735884 0 0 -0.17366 0 3.994657 0 0 -0.178449 0 4.01226 0 0 -0.095758 -0.170931 0 3.983824 0 +C C65 1 0.07934582 0.05615756 0.66607241 1 0 -0.150689 0 3.735942 0 0 -0.173533 0 3.994735 0 0 -0.17832 0 4.012338 0 0 -0.09572 -0.170805 0 3.983899 0 +C C66 1 0.57934197 0.66607328 0.05616001 1 0 -0.150816 0 3.736107 0 0 -0.173653 0 3.994857 0 0 -0.178441 0 4.012459 0 0 -0.095752 -0.170923 0 3.984028 0 +C C67 1 0.92065426 0.94384133 0.33392745 1 0 -0.150732 0 3.7359 0 0 -0.173566 0 3.994672 0 0 -0.178351 0 4.012273 0 0 -0.09574 -0.170839 0 3.983844 0 +C C68 1 0.74999970 0.02327050 0.97673043 1 0 0.389801 0 3.713376 0 0 0.36645 0 3.978318 0 0 0.390018 0 3.980548 0 0 0.158815 0.350069 0 3.977099 0 +C C69 1 0.25000296 0.97672930 0.02327063 1 0 0.389835 0 3.713269 0 0 0.366503 0 3.978193 0 0 0.390069 0 3.980427 0 0 0.158834 0.35012 0 3.976978 0 +Br Br70 1 0.56712573 0.48796563 0.34179601 1 0 -0.501202 0 1.400997 0 0 -0.428453 0 1.799683 0 0 -0.447312 0 1.757144 0 0 -0.243799 -0.414485 0 1.828446 0 +Br Br71 1 0.93287424 0.65820440 0.51203423 1 0 -0.50122 0 1.400998 0 0 -0.42847 0 1.799665 0 0 -0.447326 0 1.757128 0 0 -0.243806 -0.414505 0 1.828431 0 +Br Br72 1 0.43288382 0.51203153 0.65819650 1 0 -0.501174 0 1.4011 0 0 -0.428422 0 1.799792 0 0 -0.447287 0 1.757268 0 0 -0.243793 -0.414451 0 1.828549 0 +Br Br73 1 0.06711620 0.34180334 0.48796964 1 0 -0.501182 0 1.401042 0 0 -0.428442 0 1.79974 0 0 -0.447292 0 1.757196 0 0 -0.2438 -0.414468 0 1.828492 0 +N N74 1 0.97953919 0.61761850 0.19277785 1 0 -0.335888 0 3.426515 0 0 -0.255212 0 3.73116 0 0 -0.270802 0 3.738646 0 0 -0.401323 -0.245745 0 3.726318 0 +N N75 1 0.52046262 0.80722142 0.38237931 1 0 -0.335959 0 3.426527 0 0 -0.255306 0 3.731189 0 0 -0.270908 0 3.738685 0 0 -0.401326 -0.245837 0 3.726351 0 +N N76 1 0.02046344 0.38238130 0.80722150 1 0 -0.335883 0 3.426402 0 0 -0.25523 0 3.731072 0 0 -0.270835 0 3.73857 0 0 -0.401326 -0.245751 0 3.72619 0 +N N77 1 0.47953335 0.19278011 0.61761921 1 0 -0.335867 0 3.426575 0 0 -0.25523 0 3.731259 0 0 -0.27084 0 3.738767 0 0 -0.401299 -0.245749 0 3.726374 0 +N N78 1 0.22350163 0.47982920 0.08973180 1 0 -0.094013 0 3.585193 0 0 -0.003529 0 3.79353 0 0 -0.019688 0 3.820034 0 0 -0.225054 0.007374 0 3.775542 0 +N N79 1 0.27650335 0.91026660 0.52016959 1 0 -0.093928 0 3.585274 0 0 -0.003448 0 3.79358 0 0 -0.019607 0 3.820083 0 0 -0.225068 0.007453 0 3.775593 0 +N N80 1 0.77650210 0.52017149 0.91026813 1 0 -0.093913 0 3.585255 0 0 -0.003433 0 3.793574 0 0 -0.019592 0 3.820078 0 0 -0.225048 0.007469 0 3.775583 0 +N N81 1 0.72349192 0.08973314 0.47982924 1 0 -0.093799 0 3.585204 0 0 -0.003317 0 3.793508 0 0 -0.019478 0 3.820014 0 0 -0.224988 0.007583 0 3.775518 0 +O O82 1 0.75000392 0.94335575 0.05664229 1 0 -0.472762 0 1.952737 0 0 -0.423002 0 2.170931 0 0 -0.441621 0 2.168652 0 0 -0.25642 -0.411004 0 2.172685 0 +O O83 1 0.24999912 0.05664316 0.94335881 1 0 -0.472754 0 1.952727 0 0 -0.42303 0 2.170942 0 0 -0.441654 0 2.168675 0 0 -0.256427 -0.411032 0 2.1727 0 diff --git a/qmof_database/relaxed_structures/qmof-652d6b7.cif b/qmof_database/relaxed_structures/qmof-652d6b7.cif new file mode 100644 index 0000000000000000000000000000000000000000..71b7012ec6cb3314e8efdf28999c9c754ebe4ee2 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-652d6b7.cif @@ -0,0 +1,153 @@ +# generated using pymatgen +data_CuH8C14N2O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.10998968 +_cell_length_b 10.60421336 +_cell_length_c 17.73230401 +_cell_angle_alpha 89.99998992 +_cell_angle_beta 102.40144679 +_cell_angle_gamma 90.00007286 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH8C14N2O5 +_chemical_formula_sum 'Cu4 H32 C56 N8 O20' +_cell_volume 1489.39666448 +_cell_formula_units_Z 4 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cu Cu0 1 0.18715232 0.44472803 0.06715611 1 1.04896 0.552064 0.716847 0.772832 0.716923 2.197369 0.552 +Cu Cu1 1 0.31284825 0.94472929 0.43284428 1 1.048966 0.55206 0.716821 0.772758 0.716917 2.197378 0.552 +Cu Cu2 1 0.81284729 0.55527011 0.93284630 1 1.048976 0.552059 0.716846 0.772807 0.716913 2.197338 0.552 +Cu Cu3 1 0.68715146 0.05527168 0.56715306 1 1.048991 0.552061 0.716855 0.772831 0.716916 2.197311 0.552 +H H4 1 0.19036772 0.55572350 0.29427430 1 0.153399 0.000419 0.112822 0.134957 0.000411 1.007822 0.0 +H H5 1 0.30962967 0.05572325 0.20572580 1 0.153394 0.000419 0.112821 0.134938 0.000411 1.007788 0.0 +H H6 1 0.80963070 0.44427747 0.70572404 1 0.15342 0.000419 0.112813 0.134955 0.000411 1.007826 0.0 +H H7 1 0.69036996 0.94427771 0.79427604 1 0.153415 0.000419 0.112822 0.134963 0.000411 1.007834 0.0 +H H8 1 0.47442733 0.20955274 0.32700303 1 0.127141 0.000597 0.110623 0.125294 0.000547 0.99827 0.0 +H H9 1 0.02557158 0.70955097 0.17299722 1 0.12711 0.000597 0.110637 0.125302 0.000547 0.998248 0.0 +H H10 1 0.52556984 0.79044540 0.67299462 1 0.126786 0.000597 0.110614 0.125262 0.000547 0.998311 0.0 +H H11 1 0.97442553 0.29044905 0.82700381 1 0.127134 0.000596 0.110625 0.125236 0.000547 0.998294 0.0 +H H12 1 0.36075451 0.40459494 0.52367885 1 0.133089 0.00062 0.111915 0.136402 0.000615 1.0266 0.0 +H H13 1 0.13924531 0.90459413 0.97632084 1 0.13291 0.00062 0.111926 0.136419 0.000615 1.026586 0.0 +H H14 1 0.63924646 0.59540414 0.47631862 1 0.13329 0.00062 0.111938 0.136415 0.000615 1.026553 0.0 +H H15 1 0.86075559 0.09540683 0.02368057 1 0.133305 0.00062 0.111907 0.136388 0.000615 1.026591 0.0 +H H16 1 0.15273563 0.66672651 0.39840921 1 0.497356 3.9e-05 0.307792 0.279179 -6.5e-05 0.997376 0.0 +H H17 1 0.34726446 0.16672634 0.10159229 1 0.497401 3.9e-05 0.307799 0.279193 -6.5e-05 0.997345 0.0 +H H18 1 0.84726408 0.33327540 0.60158814 1 0.497441 3.9e-05 0.307794 0.27919 -6.5e-05 0.997398 0.0 +H H19 1 0.65273642 0.83327463 0.89841025 1 0.497387 3.9e-05 0.307812 0.279227 -6.5e-05 0.997333 0.0 +H H20 1 0.93142254 0.76217197 0.39827619 1 0.122148 0.001012 0.120773 0.139821 0.000547 0.994251 0.001 +H H21 1 0.56857726 0.26216964 0.10172331 1 0.122143 0.001012 0.120773 0.139807 0.000547 0.994295 0.001 +H H22 1 0.06857714 0.23782994 0.60172284 1 0.122187 0.001012 0.120779 0.139814 0.000547 0.994243 0.001 +H H23 1 0.43142490 0.73782756 0.89827823 1 0.122201 0.001012 0.120758 0.139795 0.000547 0.994298 0.001 +H H24 1 0.12440096 0.71136626 0.64309561 1 0.125008 0.000936 0.121648 0.13505 0.00051 0.972037 0.001 +H H25 1 0.37559979 0.21136227 0.85690477 1 0.124981 0.000936 0.121635 0.135039 0.00051 0.972049 0.001 +H H26 1 0.87560124 0.28863565 0.35690424 1 0.124998 0.000936 0.121651 0.135031 0.00051 0.972067 0.001 +H H27 1 0.62440364 0.78863681 0.14309690 1 0.124956 0.000937 0.12164 0.135006 0.00051 0.97205 0.001 +H H28 1 0.75568311 0.93837260 0.43000725 1 0.143705 0.001848 0.127407 0.113722 0.000808 0.978311 0.002 +H H29 1 0.74431573 0.43837139 0.06999214 1 0.14373 0.001848 0.127404 0.11372 0.000808 0.978326 0.002 +H H30 1 0.24431404 0.06162837 0.56999152 1 0.143752 0.001848 0.127403 0.113717 0.000808 0.978356 0.002 +H H31 1 0.25568641 0.56162769 0.93001053 1 0.143791 0.001848 0.12742 0.113738 0.000808 0.978348 0.002 +H H32 1 0.93760685 0.89243997 0.66508097 1 0.118645 0.001817 0.126583 0.106852 0.000812 0.986646 0.001 +H H33 1 0.56239119 0.39243756 0.83491885 1 0.11866 0.001817 0.12657 0.106847 0.000812 0.986655 0.001 +H H34 1 0.06239410 0.10756289 0.33491762 1 0.118619 0.001817 0.126566 0.106814 0.000812 0.986658 0.001 +H H35 1 0.43760968 0.60756246 0.16508425 1 0.118574 0.001817 0.126563 0.106782 0.000812 0.986674 0.001 +C C36 1 0.31589358 0.37127141 0.21627760 1 1.573349 -0.000974 0.20839 0.575318 -0.001214 4.195644 -0.003 +C C37 1 0.18410812 0.87126882 0.28372347 1 1.573152 -0.000974 0.208381 0.575294 -0.001214 4.195774 -0.003 +C C38 1 0.68410228 0.62872955 0.78372273 1 1.573162 -0.000974 0.208376 0.575182 -0.001214 4.195689 -0.003 +C C39 1 0.81589407 0.12873026 0.71627638 1 1.573165 -0.000974 0.208375 0.575124 -0.001214 4.195778 -0.003 +C C40 1 0.33116482 0.38184834 0.30195445 1 -0.004824 0.009967 -0.01583 -0.020951 0.006881 3.986451 0.008 +C C41 1 0.16883819 0.88184764 0.19804563 1 -0.00483 0.009968 -0.015859 -0.021024 0.006882 3.986535 0.008 +C C42 1 0.66883614 0.61815074 0.69804359 1 -0.004729 0.009968 -0.015791 -0.020896 0.006882 3.986392 0.008 +C C43 1 0.83116020 0.11815332 0.80195496 1 -0.004761 0.009969 -0.015861 -0.020997 0.006882 3.986323 0.008 +C C44 1 0.25688791 0.48322027 0.33270415 1 -0.04312 -0.000944 -0.070298 -0.156645 -0.001155 3.844218 -0.001 +C C45 1 0.24310892 0.98321965 0.16729698 1 -0.043135 -0.000944 -0.070294 -0.156565 -0.001155 3.844151 -0.001 +C C46 1 0.74311178 0.51677976 0.66729432 1 -0.043114 -0.000944 -0.070403 -0.156732 -0.001155 3.844193 -0.001 +C C47 1 0.75688692 0.01678037 0.83270448 1 -0.043129 -0.000945 -0.070302 -0.156605 -0.001155 3.844133 -0.001 +C C48 1 0.41746879 0.28899094 0.35075932 1 -0.03256 0.001999 -0.07428 -0.104449 0.001371 3.912683 0.002 +C C49 1 0.08253025 0.78899018 0.14924150 1 -0.032553 0.001999 -0.074307 -0.104478 0.001371 3.912667 0.002 +C C50 1 0.58252963 0.71100719 0.64923959 1 -0.032309 0.001999 -0.074258 -0.1044 0.001371 3.912595 0.002 +C C51 1 0.91746559 0.21101267 0.85075997 1 -0.032558 0.001999 -0.074269 -0.104391 0.001371 3.912571 0.002 +C C52 1 0.26547966 0.49216010 0.41247337 1 0.366312 0.000848 0.105165 0.254056 0.000446 3.992024 0.001 +C C53 1 0.23451972 0.99215951 0.08752746 1 0.366241 0.000848 0.105186 0.254063 0.000446 3.991998 0.001 +C C54 1 0.73451750 0.50784086 0.58752484 1 0.365537 0.000848 0.105283 0.254104 0.000446 3.9919 0.001 +C C55 1 0.76547991 0.00784146 0.91247439 1 0.365948 0.000848 0.1052 0.254048 0.000446 3.991898 0.001 +C C56 1 0.42769542 0.29914539 0.43027828 1 -0.004065 0.001802 -0.023932 -0.030941 0.001536 4.031641 0.001 +C C57 1 0.07230364 0.79914370 0.06972197 1 -0.004047 0.001802 -0.02392 -0.030919 0.001537 4.031666 0.001 +C C58 1 0.57230175 0.70085369 0.56971937 1 -0.004005 0.001802 -0.02397 -0.030953 0.001536 4.031541 0.001 +C C59 1 0.92769598 0.20085821 0.93027987 1 -0.004004 0.001802 -0.02397 -0.030917 0.001536 4.031666 0.001 +C C60 1 0.35238657 0.39938286 0.46185510 1 0.011908 0.00041 -0.076511 -0.170652 0.000202 3.874827 0.001 +C C61 1 0.14761394 0.89938125 0.03814472 1 0.012219 0.00041 -0.07652 -0.170657 0.000202 3.874819 0.001 +C C62 1 0.64761312 0.60061810 0.53814337 1 0.012451 0.000411 -0.076534 -0.170654 0.000202 3.87475 0.001 +C C63 1 0.85238444 0.10061971 0.96185644 1 0.012038 0.000411 -0.076493 -0.170612 0.000202 3.874732 0.001 +C C64 1 0.51942664 0.20273281 0.48249178 1 1.427716 -0.003384 0.188051 0.523115 -0.004921 4.196951 -0.007 +C C65 1 0.98057432 0.70273153 0.01750785 1 1.427727 -0.003384 0.188036 0.523094 -0.004921 4.196978 -0.007 +C C66 1 0.48057310 0.79726533 0.51750388 1 1.427674 -0.003383 0.187949 0.523002 -0.004919 4.19687 -0.007 +C C67 1 0.01942528 0.29726850 0.98249512 1 1.427648 -0.003382 0.187982 0.523016 -0.00492 4.196863 -0.007 +C C68 1 0.14653707 0.60854773 0.50910609 1 1.411693 0.000232 0.240697 0.464678 0.0001 4.115195 0.0 +C C69 1 0.35346470 0.10855027 0.99089779 1 1.411576 0.000232 0.240666 0.464699 0.0001 4.114999 0.0 +C C70 1 0.85346140 0.39145701 0.49088944 1 1.411159 0.000232 0.240551 0.464416 0.0001 4.115321 0.0 +C C71 1 0.64654123 0.89144881 0.00910526 1 1.411689 0.000232 0.240709 0.464711 0.0001 4.114865 0.0 +C C72 1 0.04446114 0.72333413 0.51919837 1 -0.045616 -0.003847 0.014001 0.025035 -0.004377 3.944523 -0.002 +C C73 1 0.45553711 0.22333395 0.98080119 1 -0.045724 -0.003847 0.014016 0.02507 -0.004377 3.944553 -0.002 +C C74 1 0.95553856 0.27666684 0.48079954 1 -0.045661 -0.003847 0.014012 0.02506 -0.004377 3.944573 -0.002 +C C75 1 0.54446506 0.77666325 0.01920035 1 -0.045658 -0.003847 0.013949 0.024962 -0.004377 3.944659 -0.002 +C C76 1 0.94013377 0.78796737 0.45840241 1 0.061795 0.006335 -0.070147 -0.146622 0.004145 3.925742 0.005 +C C77 1 0.55986606 0.28796505 0.04159766 1 0.061777 0.006335 -0.070152 -0.14664 0.004146 3.925778 0.005 +C C78 1 0.05986341 0.21203454 0.54159468 1 0.061789 0.006335 -0.070116 -0.146575 0.004146 3.925683 0.005 +C C79 1 0.44013608 0.71203403 0.95840501 1 0.061823 0.006335 -0.070099 -0.146555 0.004146 3.925686 0.005 +C C80 1 0.04588468 0.76159532 0.59489777 1 -0.037171 0.004983 -0.066067 -0.121254 0.003432 3.914064 0.004 +C C81 1 0.45411616 0.26159139 0.90510205 1 -0.037095 0.004982 -0.0661 -0.121322 0.003432 3.914159 0.004 +C C82 1 0.95411751 0.23840564 0.40510208 1 -0.037194 0.004983 -0.066123 -0.121303 0.003432 3.91418 0.004 +C C83 1 0.54588601 0.73840580 0.09489893 1 -0.037202 0.004982 -0.066035 -0.121185 0.003432 3.914152 0.004 +C C84 1 0.84102266 0.88662339 0.47523313 1 0.439783 -0.000152 0.049772 0.100298 -0.000318 3.920368 0.0 +C C85 1 0.65897608 0.38662117 0.02476682 1 0.43985 -0.000152 0.04977 0.10029 -0.000317 3.920453 0.0 +C C86 1 0.15897703 0.11337852 0.52476534 1 0.439924 -0.000152 0.049806 0.10031 -0.000318 3.920391 0.0 +C C87 1 0.34102605 0.61337697 0.97523641 1 0.439813 -0.000153 0.049759 0.100276 -0.000318 3.920349 0.0 +C C88 1 0.94381274 0.86071485 0.60738590 1 0.459275 -0.001607 0.049489 0.093508 -0.002111 3.92702 -0.001 +C C89 1 0.55618779 0.36071148 0.89261361 1 0.459211 -0.001607 0.049588 0.093625 -0.002111 3.92694 -0.001 +C C90 1 0.05618693 0.13928517 0.39261313 1 0.459372 -0.001606 0.049572 0.093608 -0.002111 3.926927 -0.001 +C C91 1 0.44381562 0.63928760 0.10738919 1 0.459382 -0.001606 0.049631 0.09374 -0.00211 3.926842 -0.001 +N N92 1 0.84221786 0.92199894 0.54832634 1 -1.206252 0.079008 -0.359408 -0.261289 0.053166 3.68598 0.068 +N N93 1 0.65778022 0.42199659 0.95167405 1 -1.206217 0.079011 -0.359429 -0.261285 0.053168 3.685957 0.068 +N N94 1 0.15778055 0.07800202 0.45167257 1 -1.206381 0.079013 -0.359477 -0.261301 0.05317 3.685919 0.068 +N N95 1 0.34222191 0.57800060 0.04832918 1 -1.206366 0.079013 -0.35953 -0.26145 0.05317 3.685928 0.068 +N N96 1 0.18478130 0.59535489 0.43828861 1 -1.252674 -2e-06 -0.388958 -0.365652 -0.000142 3.578311 0.0 +N N97 1 0.31521614 0.09535375 0.06171262 1 -1.252846 -2e-06 -0.388945 -0.365661 -0.000142 3.578244 0.0 +N N98 1 0.81521588 0.40464608 0.56170847 1 -1.252709 -2e-06 -0.389012 -0.365623 -0.000142 3.578317 0.0 +N N99 1 0.68478474 0.90464721 0.93828992 1 -1.252748 -2e-06 -0.388997 -0.36572 -0.000142 3.578311 0.0 +O O100 1 0.23168684 0.46272276 0.17692006 1 -1.10962 0.114961 -0.33257 -0.534078 0.074014 2.362685 0.102 +O O101 1 0.26831376 0.96272119 0.32308033 1 -1.109577 0.114962 -0.332554 -0.534036 0.074015 2.362717 0.102 +O O102 1 0.76831026 0.53727914 0.82308153 1 -1.109544 0.114964 -0.332566 -0.534023 0.074016 2.362683 0.102 +O O103 1 0.73168592 0.03728072 0.67691814 1 -1.109561 0.114967 -0.332532 -0.533964 0.074018 2.362701 0.102 +O O104 1 0.59146864 0.10813648 0.45619309 1 -1.114166 0.112565 -0.320687 -0.552742 0.072516 2.281997 0.101 +O O105 1 0.90852964 0.60813418 0.04380628 1 -1.114173 0.112569 -0.320664 -0.552716 0.072518 2.28195 0.101 +O O106 1 0.40853110 0.89186260 0.54380257 1 -1.113983 0.112565 -0.320627 -0.552697 0.072515 2.281908 0.101 +O O107 1 0.09147246 0.39186490 0.95619864 1 -1.114005 0.112563 -0.320624 -0.552679 0.072514 2.282021 0.101 +O O108 1 0.38143408 0.28072348 0.18791589 1 -1.188895 0.001256 -0.319062 -0.566142 -0.00022 2.181134 0.002 +O O109 1 0.11856623 0.78072082 0.31208392 1 -1.188755 0.001256 -0.319061 -0.566128 -0.00022 2.181184 0.002 +O O110 1 0.61856306 0.71927843 0.81208345 1 -1.188748 0.001256 -0.319038 -0.566069 -0.00022 2.181143 0.002 +O O111 1 0.88143597 0.21927826 0.68791537 1 -1.188773 0.001256 -0.319072 -0.56606 -0.00022 2.181202 0.002 +O O112 1 0.53320329 0.20762237 0.55583654 1 -1.065543 0.117461 -0.304821 -0.481062 0.075902 2.209248 0.104 +O O113 1 0.96679698 0.70762095 0.94416296 1 -1.065535 0.117459 -0.304826 -0.481073 0.075901 2.209282 0.104 +O O114 1 0.46679770 0.79237671 0.44415980 1 -1.0657 0.117459 -0.304741 -0.480979 0.075901 2.209154 0.104 +O O115 1 0.03320263 0.29237719 0.05584001 1 -1.065678 0.117462 -0.304771 -0.481017 0.075903 2.209099 0.104 +O O116 1 0.18711828 0.53320410 0.56341467 1 -1.11685 -0.000273 -0.289434 -0.467659 -0.000363 2.100801 0.0 +O O117 1 0.31288466 0.03320097 0.93658764 1 -1.116565 -0.000273 -0.289425 -0.467685 -0.000363 2.100638 0.0 +O O118 1 0.81288019 0.46679498 0.43658142 1 -1.116373 -0.000272 -0.289261 -0.46744 -0.000362 2.100886 0.0 +O O119 1 0.68712126 0.96679623 0.06341598 1 -1.11682 -0.000273 -0.289433 -0.467677 -0.000363 2.100559 0.0 diff --git a/qmof_database/relaxed_structures/qmof-658d64a.cif b/qmof_database/relaxed_structures/qmof-658d64a.cif new file mode 100644 index 0000000000000000000000000000000000000000..624015c7ffd17eb1f959571c2e72ac4154bb1a78 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-658d64a.cif @@ -0,0 +1,157 @@ +# generated using pymatgen +data_HgH14C11S(ClO)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.06335109 +_cell_length_b 12.23454495 +_cell_length_c 15.17139409 +_cell_angle_alpha 110.05564654 +_cell_angle_beta 99.36751175 +_cell_angle_gamma 90.35924091 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural HgH14C11S(ClO)2 +_chemical_formula_sum 'Hg4 H56 C44 S4 Cl8 O8' +_cell_volume 1727.35220385 +_cell_formula_units_Z 4 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Hg Hg0 1 0.06736181 0.54291019 0.40150457 1 0.707175 0 0.446474 0.534719 0 2.58938 0 +Hg Hg1 1 0.93263314 0.45709257 0.59849322 1 0.707182 0 0.446457 0.534703 0 2.589399 0 +Hg Hg2 1 0.57003234 0.87326936 0.40375717 1 0.709527 0 0.447253 0.540541 0 2.568967 0 +Hg Hg3 1 0.42997459 0.12673173 0.59624192 1 0.709587 0 0.447289 0.540563 0 2.568927 0 +H H4 1 0.16892242 0.76532411 0.45516620 1 0.178806 0 0.094687 0.160906 0 1.05069 0 +H H5 1 0.83107783 0.23467954 0.54483826 1 0.178751 0 0.094686 0.160897 0 1.050643 0 +H H6 1 0.17651622 0.67795883 0.29892726 1 0.113341 0 0.096683 0.103599 0 1.043816 0 +H H7 1 0.82348914 0.32204834 0.70107405 1 0.113366 0 0.096671 0.103593 0 1.043808 0 +H H8 1 0.19322719 0.63797413 0.13194822 1 0.06504 0 0.104731 0.120421 0 1.019743 0 +H H9 1 0.80678339 0.36203569 0.86805431 1 0.065113 0 0.104733 0.120409 0 1.01979 0 +H H10 1 0.80719292 0.78077710 0.08735244 1 0.067881 0 0.104953 0.116856 0 1.015295 0 +H H11 1 0.19280898 0.21922220 0.91264898 1 0.06786 0 0.10499 0.116948 0 1.015279 0 +H H12 1 0.78588998 0.81498054 0.25587934 1 0.123886 0 0.090183 0.096492 0 1.061788 0 +H H13 1 0.21411407 0.18502315 0.74411889 1 0.123862 0 0.0902 0.096485 0 1.061807 0 +H H14 1 0.07653053 0.61265938 0.88534308 1 0.114668 0 0.093331 0.112804 0 1.03342 0 +H H15 1 0.92347573 0.38734518 0.11465955 1 0.114657 0 0.093325 0.112757 0 1.033466 0 +H H16 1 0.11679095 0.54067479 0.97095790 1 0.046959 0 0.093943 0.091971 0 1.015474 0 +H H17 1 0.88320642 0.45933146 0.02904570 1 0.046963 0 0.093961 0.091979 0 1.015525 0 +H H18 1 0.19833602 0.68030244 0.99235748 1 0.059098 0 0.099 0.103815 0 1.008731 0 +H H19 1 0.80167309 0.31970127 0.00764189 1 0.059235 0 0.098959 0.103811 0 1.008688 0 +H H20 1 0.11773013 0.97536625 0.58310439 1 0.123323 0 0.09912 0.169078 0 1.010377 0 +H H21 1 0.88227480 0.02463307 0.41689798 1 0.123244 0 0.099149 0.169138 0 1.010349 0 +H H22 1 0.03189835 0.98092397 0.67987645 1 0.078613 0 0.110076 0.174165 0 0.96239 0 +H H23 1 0.96810389 0.01907882 0.32012861 1 0.078698 0 0.110091 0.174176 0 0.962437 0 +H H24 1 0.93392558 0.96721464 0.56639077 1 0.134542 0 0.096384 0.16907 0 1.026969 0 +H H25 1 0.06607984 0.03279166 0.43361359 1 0.134445 0 0.09637 0.169063 0 1.027027 0 +H H26 1 0.25868581 0.83110982 0.63335686 1 0.130913 0 0.092488 0.152235 0 1.04069 0 +H H27 1 0.74132031 0.16889300 0.36664461 1 0.131018 0 0.092493 0.152263 0 1.040732 0 +H H28 1 0.19850284 0.68422069 0.62026061 1 0.146929 0 0.087161 0.165162 0 1.050919 0 +H H29 1 0.80150231 0.31578212 0.37974209 1 0.146876 0 0.087162 0.165125 0 1.050952 0 +H H30 1 0.16037736 0.80701827 0.71587383 1 0.09648 0 0.106342 0.171831 0 0.9673 0 +H H31 1 0.83963076 0.19298280 0.28413064 1 0.096683 0 0.106338 0.17181 0 0.967373 0 +H H32 1 0.66805885 0.69780508 0.45989133 1 0.172433 0 0.095055 0.156725 0 1.053841 0 +H H33 1 0.33193863 0.30219072 0.54010475 1 0.172415 0 0.095072 0.15674 0 1.053804 0 +H H34 1 0.69646952 0.63682201 0.31826730 1 0.106143 0 0.095576 0.105511 0 1.047558 0 +H H35 1 0.30352272 0.36317027 0.68172863 1 0.106205 0 0.095552 0.105487 0 1.047586 0 +H H36 1 0.73698068 0.51866307 0.15904102 1 0.08258 0 0.106834 0.123083 0 1.010124 0 +H H37 1 0.26301929 0.48132315 0.84095657 1 0.082478 0 0.106855 0.12308 0 1.010185 0 +H H38 1 0.32396044 0.37240847 0.08396555 1 0.073202 0 0.103893 0.117868 0 1.028339 0 +H H39 1 0.67603681 0.62758209 0.91603300 1 0.073245 0 0.103863 0.117836 0 1.028389 0 +H H40 1 0.28572812 0.48743013 0.24487832 1 0.137296 0 0.094224 0.097952 0 1.046927 0 +H H41 1 0.71426133 0.51256650 0.75511659 1 0.137533 0 0.094223 0.097956 0 1.046965 0 +H H42 1 0.50987365 0.26564048 0.88861201 1 0.102687 0 0.099971 0.118769 0 1.003415 0 +H H43 1 0.49012280 0.73435532 0.11138331 1 0.102735 0 0.099972 0.118738 0 1.003442 0 +H H44 1 0.43041255 0.23215288 0.97447798 1 0.074779 0 0.097772 0.098051 0 0.987578 0 +H H45 1 0.56957988 0.76784202 0.02551870 1 0.074663 0 0.097758 0.098024 0 0.987575 0 +H H46 1 0.37775961 0.35162666 0.93631891 1 0.072318 0 0.09514 0.093176 0 1.039147 0 +H H47 1 0.62223940 0.64837436 0.06368339 1 0.072332 0 0.095093 0.093113 0 1.0392 0 +H H48 1 0.75605504 0.78385912 0.63632451 1 0.122595 0 0.094522 0.15591 0 1.032179 0 +H H49 1 0.24394356 0.21613668 0.36367497 1 0.122614 0 0.094515 0.155928 0 1.032212 0 +H H50 1 0.69756560 0.91990898 0.62405714 1 0.15138 0 0.08787 0.167228 0 1.049095 0 +H H51 1 0.30243415 0.08008857 0.37594359 1 0.151362 0 0.087839 0.1672 0 1.049103 0 +H H52 1 0.65790812 0.87720185 0.71884776 1 0.112234 0 0.107094 0.172891 0 0.965281 0 +H H53 1 0.34208945 0.12279395 0.28115096 1 0.112628 0 0.107118 0.172907 0 0.965244 0 +H H54 1 0.42964234 0.58868551 0.56524239 1 0.151383 0 0.095434 0.168468 0 1.029848 0 +H H55 1 0.57035768 0.41131641 0.43475827 1 0.151357 0 0.095433 0.168495 0 1.029857 0 +H H56 1 0.61374972 0.59738961 0.58651445 1 0.136016 0 0.100528 0.170838 0 1.006392 0 +H H57 1 0.38624950 0.40261491 0.41348753 1 0.135922 0 0.100529 0.170865 0 1.006404 0 +H H58 1 0.52262692 0.67164102 0.68056852 1 0.11875 0 0.110286 0.174368 0 0.961959 0 +H H59 1 0.47737314 0.32836089 0.31943346 1 0.066229 0 0.110293 0.174367 0 0.961954 0 +C C60 1 0.06540623 0.73506219 0.45388653 1 -0.331863 0 -0.170124 -0.424171 0 3.811977 0 +C C61 1 0.93459490 0.26494059 0.54611580 1 -0.331771 0 -0.170158 -0.424202 0 3.812123 0 +C C62 1 0.95817223 0.76321013 0.38720883 1 0.886934 0 0.127988 0.396238 0 4.041851 0 +C C63 1 0.04182798 0.23679439 0.61279323 1 0.886859 0 0.127908 0.396193 0 4.042045 0 +C C64 1 0.97763297 0.74569664 0.28909302 1 -0.04284 0 -0.042423 -0.058344 0 4.008635 0 +C C65 1 0.02237078 0.25430006 0.71090851 1 -0.042898 0 -0.042403 -0.058305 0 4.008654 0 +C C66 1 0.09311226 0.69888851 0.25303181 1 -0.00582 0 -0.083729 -0.065736 0 3.978448 0 +C C67 1 0.90689053 0.30110993 0.74696814 1 -0.005826 0 -0.083801 -0.065818 0 3.978491 0 +C C68 1 0.10376623 0.67666429 0.15821413 1 -0.022322 0 -0.110338 -0.219964 0 3.971308 0 +C C69 1 0.89623205 0.32332627 0.84178517 1 -0.021863 0 -0.110287 -0.219914 0 3.97127 0 +C C70 1 0.99776533 0.70354143 0.09778477 1 0.445119 0 0.093017 0.271494 0 4.06205 0 +C C71 1 0.00223624 0.29645351 0.90221474 1 0.444428 0 0.093003 0.271565 0 4.062177 0 +C C72 1 0.88520577 0.75651626 0.13463748 1 0.009544 0 -0.108348 -0.219309 0 4.009357 0 +C C73 1 0.11479815 0.24348393 0.86536306 1 0.009622 0 -0.108403 -0.219499 0 4.009559 0 +C C74 1 0.87446625 0.77572738 0.22833723 1 -0.090399 0 -0.085298 -0.067719 0 3.990095 0 +C C75 1 0.12553560 0.22427105 0.77166460 1 -0.090281 0 -0.085247 -0.067608 0 3.990058 0 +C C76 1 0.10394787 0.62533701 0.96121688 1 0.351598 0 -0.144656 -0.182008 0 3.904464 0 +C C77 1 0.89605855 0.37467016 0.03878584 1 0.351093 0 -0.144673 -0.182054 0 3.904527 0 +C C78 1 0.02767852 0.94503478 0.60245507 1 -0.221315 0 -0.22226 -0.455031 0 3.734564 0 +C C79 1 0.97232549 0.05496540 0.39754811 1 -0.22121 0 -0.222317 -0.455127 0 3.734679 0 +C C80 1 0.17812287 0.77700679 0.64218506 1 -0.249283 0 -0.226933 -0.462191 0 3.774258 0 +C C81 1 0.82188245 0.22299863 0.35781773 1 -0.249567 0 -0.226947 -0.462153 0 3.774419 0 +C C82 1 0.56483017 0.72645352 0.45679366 1 -0.316428 0 -0.170046 -0.42301 0 3.814625 0 +C C83 1 0.43516893 0.27355013 0.54320674 1 -0.316475 0 -0.170086 -0.423087 0 3.81451 0 +C C84 1 0.45838068 0.64102059 0.38817801 1 0.897671 0 0.127631 0.394993 0 4.046729 0 +C C85 1 0.54161340 0.35898566 0.61181804 1 0.897585 0 0.127719 0.395245 0 4.04656 0 +C C86 1 0.48665961 0.57218081 0.29298579 1 -0.011889 0 -0.041772 -0.058585 0 4.01355 0 +C C87 1 0.51333018 0.42782193 0.70700822 1 -0.011912 0 -0.041868 -0.058745 0 4.013813 0 +C C88 1 0.61432470 0.57925741 0.26764992 1 -0.12035 0 -0.08754 -0.073281 0 3.991515 0 +C C89 1 0.38567168 0.42073577 0.73234796 1 -0.120435 0 -0.087506 -0.073181 0 3.991468 0 +C C90 1 0.63819989 0.51290867 0.17828053 1 0.042878 0 -0.103098 -0.203514 0 3.982675 0 +C C91 1 0.36179631 0.48708014 0.82171940 1 0.042901 0 -0.103142 -0.203609 0 3.98277 0 +C C92 1 0.53411217 0.43830412 0.11071654 1 0.452451 0 0.093687 0.276263 0 4.042468 0 +C C93 1 0.46588159 0.56169514 0.88928214 1 0.452654 0 0.093696 0.276209 0 4.042387 0 +C C94 1 0.40619284 0.42963780 0.13480849 1 0.015883 0 -0.112129 -0.232888 0 3.99106 0 +C C95 1 0.59380272 0.57035799 0.86519004 1 0.015848 0 -0.112114 -0.23281 0 3.990982 0 +C C96 1 0.38407624 0.49586005 0.22553057 1 -0.119857 0 -0.08027 -0.055524 0 3.971427 0 +C C97 1 0.61591622 0.50413572 0.77446569 1 -0.12014 0 -0.080259 -0.055539 0 3.971469 0 +C C98 1 0.46413107 0.30287743 0.95220907 1 0.320536 0 -0.141684 -0.181661 0 3.907329 0 +C C99 1 0.53586656 0.69711924 0.04778990 1 0.320698 0 -0.141568 -0.181452 0 3.907232 0 +C C100 1 0.67603745 0.84520390 0.64525161 1 -0.258663 0 -0.224763 -0.462036 0 3.769536 0 +C C101 1 0.32396129 0.15479452 0.35474729 1 -0.259032 0 -0.224764 -0.462052 0 3.769559 0 +C C102 1 0.52253402 0.64269350 0.60363587 1 -0.280802 0 -0.2213 -0.455598 0 3.735273 0 +C C103 1 0.47746413 0.35731102 0.39636468 1 -0.228196 0 -0.22134 -0.455682 0 3.735233 0 +S S104 1 0.02243362 0.78863993 0.57054245 1 0.442821 0 0.218603 0.567319 0 3.534412 0 +S S105 1 0.97756968 0.21136373 0.42946295 1 0.442834 0 0.21865 0.567379 0 3.534454 0 +S S106 1 0.52009794 0.77253914 0.57278754 1 0.435925 0 0.220723 0.569161 0 3.535371 0 +S S107 1 0.47989791 0.22746188 0.42721050 1 0.435948 0 0.220736 0.569175 0 3.535325 0 +Cl Cl108 1 0.19450940 0.47499457 0.54298277 1 -0.620342 0 -0.302124 -0.495236 0 1.295946 0 +Cl Cl109 1 0.80548496 0.52499947 0.45701319 1 -0.620356 0 -0.302115 -0.495182 0 1.29589 0 +Cl Cl110 1 0.06871340 0.35937019 0.27338261 1 -0.539249 0 -0.301674 -0.430213 0 1.16487 0 +Cl Cl111 1 0.93128870 0.64062997 0.72662302 1 -0.539307 0 -0.301691 -0.430239 0 1.164867 0 +Cl Cl112 1 0.69489668 0.06338359 0.54681049 1 -0.619216 0 -0.306635 -0.493795 0 1.262717 0 +Cl Cl113 1 0.30510307 0.93661834 0.45318290 1 -0.619259 0 -0.306633 -0.493798 0 1.262669 0 +Cl Cl114 1 0.57050161 0.94733718 0.27491975 1 -0.544836 0 -0.307323 -0.441682 0 1.163721 0 +Cl Cl115 1 0.42950128 0.05266476 0.72507722 1 -0.544863 0 -0.307315 -0.441653 0 1.163747 0 +O O116 1 0.85070592 0.79899020 0.41529752 1 -1.130938 0 -0.283833 -0.451398 0 2.239911 0 +O O117 1 0.14929545 0.20101607 0.58470581 1 -1.130901 0 -0.283745 -0.451365 0 2.240001 0 +O O118 1 0.99312750 0.68113030 0.00345120 1 -1.070114 0 -0.185136 -0.157535 0 2.560134 0 +O O119 1 0.00688133 0.31888387 0.99655106 1 -1.069699 0 -0.185094 -0.157485 0 2.560244 0 +O O120 1 0.34697035 0.63060648 0.41200022 1 -1.133998 0 -0.284982 -0.45144 0 2.237699 0 +O O121 1 0.65302271 0.36940064 0.58799400 1 -1.133949 0 -0.284993 -0.451506 0 2.237515 0 +O O122 1 0.56691160 0.37905741 0.02432472 1 -1.081751 0 -0.180226 -0.158121 0 2.58034 0 +O O123 1 0.43308281 0.62093399 0.97567710 1 -1.081854 0 -0.180245 -0.158137 0 2.580206 0 diff --git a/qmof_database/relaxed_structures/qmof-696e454.cif b/qmof_database/relaxed_structures/qmof-696e454.cif new file mode 100644 index 0000000000000000000000000000000000000000..ea2e4d4e642aa7e62af0a09d92d0abcc4e150557 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-696e454.cif @@ -0,0 +1,157 @@ +# generated using pymatgen +data_ZnH18C28(NO)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.72027829 +_cell_length_b 10.23118342 +_cell_length_c 15.22394065 +_cell_angle_alpha 73.39421578 +_cell_angle_beta 80.72168416 +_cell_angle_gamma 81.85556221 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH18C28(NO)4 +_chemical_formula_sum 'Zn2 H36 C56 N8 O8' +_cell_volume 1131.44983278 +_cell_formula_units_Z 2 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.21536679 0.47868980 0.98577641 1 0 1.121364 0 1.656102 0 0 0.928963 0 2.115845 0 0 0.98322 0 2.055387 0 0 0.706918 0.890364 0 2.157802 0 +Zn Zn1 1 0.78463266 0.52131079 0.01422535 1 0 1.121352 0 1.656066 0 0 0.928964 0 2.115839 0 0 0.983213 0 2.055371 0 0 0.706918 0.890361 0 2.157792 0 +H H2 1 0.21312231 0.53082822 0.53998694 1 0 0.084532 0 0.957304 0 0 0.095019 0 1.0203 0 0 0.096949 0 1.018084 0 0 0.12968 0.093591 0 1.021882 0 +H H3 1 0.78688216 0.46917336 0.46001089 1 0 0.084532 0 0.95724 0 0 0.095 0 1.020263 0 0 0.096946 0 1.018029 0 0 0.129654 0.093572 0 1.021845 0 +H H4 1 0.03193317 0.94532180 0.29347669 1 0 0.098514 0 0.96883 0 0 0.107883 0 1.033256 0 0 0.109809 0 1.033974 0 0 0.098147 0.106497 0 1.032878 0 +H H5 1 0.96806511 0.05467776 0.70652603 1 0 0.098462 0 0.968833 0 0 0.107871 0 1.033213 0 0 0.109797 0 1.033932 0 0 0.098168 0.106485 0 1.032834 0 +H H6 1 0.10348190 0.17563561 0.29541901 1 0 0.085261 0 0.953547 0 0 0.098161 0 1.010814 0 0 0.100291 0 1.010838 0 0 0.094598 0.096594 0 1.010903 0 +H H7 1 0.89651611 0.82436495 0.70457894 1 0 0.085232 0 0.953634 0 0 0.098171 0 1.010857 0 0 0.1003 0 1.010884 0 0 0.094595 0.096623 0 1.010925 0 +H H8 1 0.25846762 0.20119180 0.41821991 1 0 0.085031 0 0.965944 0 0 0.095522 0 1.027483 0 0 0.097252 0 1.028394 0 0 0.093813 0.09423 0 1.02712 0 +H H9 1 0.74153199 0.79880671 0.58177896 1 0 0.085041 0 0.965926 0 0 0.095531 0 1.02747 0 0 0.097262 0 1.028381 0 0 0.093817 0.094239 0 1.02711 0 +H H10 1 0.35251012 0.99802575 0.54324347 1 0 0.097725 0 0.971068 0 0 0.107071 0 1.035781 0 0 0.109878 0 1.034765 0 0 0.100071 0.105121 0 1.03648 0 +H H11 1 0.64748923 0.00197481 0.45675502 1 0 0.097662 0 0.971041 0 0 0.107021 0 1.035754 0 0 0.109826 0 1.034743 0 0 0.10005 0.105071 0 1.036452 0 +H H12 1 0.53726443 0.52420559 0.56240357 1 0 0.088577 0 0.984127 0 0 0.09634 0 1.054609 0 0 0.099171 0 1.053513 0 0 0.098978 0.094326 0 1.055391 0 +H H13 1 0.46273744 0.47578576 0.43759846 1 0 0.088566 0 0.984118 0 0 0.09633 0 1.0546 0 0 0.099162 0 1.053501 0 0 0.098984 0.094316 0 1.055386 0 +H H14 1 0.71493765 0.43969261 0.69334573 1 0 0.10817 0 0.949708 0 0 0.114471 0 1.016249 0 0 0.118066 0 1.01365 0 0 0.106276 0.111788 0 1.018306 0 +H H15 1 0.28506022 0.56029978 0.30665843 1 0 0.108251 0 0.949628 0 0 0.11451 0 1.016201 0 0 0.118103 0 1.013607 0 0 0.106296 0.111828 0 1.018258 0 +H H16 1 0.43045542 0.74823829 0.81805218 1 0 0.109857 0 0.981924 0 0 0.118498 0 1.044256 0 0 0.121614 0 1.042163 0 0 0.103882 0.116314 0 1.045634 0 +H H17 1 0.56954733 0.25176637 0.18194455 1 0 0.109871 0 0.981973 0 0 0.118515 0 1.044288 0 0 0.121631 0 1.042194 0 0 0.103926 0.116331 0 1.045666 0 +H H18 1 0.25254160 0.83385395 0.68680238 1 0 0.106129 0 0.948872 0 0 0.11936 0 1.005175 0 0 0.122483 0 1.004169 0 0 0.107197 0.117099 0 1.005986 0 +H H19 1 0.74746778 0.16614965 0.31319199 1 0 0.106147 0 0.948832 0 0 0.11942 0 1.005087 0 0 0.122521 0 1.004109 0 0 0.107225 0.117156 0 1.005903 0 +H H20 1 0.56086287 0.27800021 0.98272044 1 0 0.122283 0 0.954784 0 0 0.129176 0 1.019442 0 0 0.13243 0 1.014865 0 0 0.1444 0.12672 0 1.022844 0 +H H21 1 0.43914199 0.72199934 0.01728235 1 0 0.122297 0 0.954819 0 0 0.12919 0 1.019452 0 0 0.13244 0 1.014883 0 0 0.144408 0.126737 0 1.022847 0 +H H22 1 0.07164265 0.47912357 0.78723297 1 0 0.120387 0 0.962053 0 0 0.131328 0 1.018554 0 0 0.13453 0 1.016635 0 0 0.105936 0.129046 0 1.01988 0 +H H23 1 0.92835920 0.52086882 0.21277215 1 0 0.120382 0 0.962087 0 0 0.131288 0 1.018627 0 0 0.13449 0 1.016709 0 0 0.10593 0.129006 0 1.01995 0 +H H24 1 0.04277254 0.38129800 0.65751359 1 0 0.093572 0 0.983747 0 0 0.096681 0 1.057761 0 0 0.100684 0 1.05454 0 0 0.09632 0.093783 0 1.060144 0 +H H25 1 0.95722142 0.61870465 0.34248891 1 0 0.093547 0 0.983771 0 0 0.09666 0 1.057776 0 0 0.100662 0 1.054557 0 0 0.096315 0.093762 0 1.060159 0 +H H26 1 0.25782366 0.19956737 0.61918837 1 0 0.091014 0 0.95173 0 0 0.104215 0 1.007978 0 0 0.106905 0 1.007014 0 0 0.099498 0.102226 0 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3.992319 0 +C C80 1 0.68044640 0.09096471 0.87778973 1 0 0.20153 0 3.754498 0 0 0.194859 0 4.001127 0 0 0.20219 0 4.021686 0 0 0.103896 0.190002 0 3.987135 0 +C C81 1 0.31955513 0.90903996 0.12221039 1 0 0.201545 0 3.75453 0 0 0.194928 0 4.001083 0 0 0.202281 0 4.02161 0 0 0.103937 0.190072 0 3.987089 0 +C C82 1 0.64093827 0.96131965 0.87941722 1 0 -0.147484 0 3.731598 0 0 -0.16975 0 3.988426 0 0 -0.174551 0 4.008019 0 0 -0.087694 -0.1665 0 3.974981 0 +C C83 1 0.35906043 0.03868604 0.12058033 1 0 -0.147504 0 3.731713 0 0 -0.169753 0 3.988529 0 0 -0.174548 0 4.008114 0 0 -0.087752 -0.1665 0 3.975083 0 +C C84 1 0.77196075 0.85236013 0.89221289 1 0 -0.064227 0 3.772027 0 0 -0.088813 0 4.019891 0 0 -0.088278 0 4.041645 0 0 -0.090122 -0.088905 0 4.00503 0 +C C85 1 0.22804111 0.14764146 0.10778583 1 0 -0.064165 0 3.772052 0 0 -0.088705 0 4.019938 0 0 -0.08816 0 4.041682 0 0 -0.090097 -0.088799 0 4.005076 0 +C C86 1 0.94147806 0.87049558 0.90510925 1 0 -0.087641 0 3.764918 0 0 -0.063646 0 3.994354 0 0 -0.073687 0 4.018739 0 0 -0.022173 -0.057075 0 3.977863 0 +C C87 1 0.05852378 0.12950600 0.09488882 1 0 -0.087654 0 3.764872 0 0 -0.063805 0 3.994488 0 0 -0.073859 0 4.018876 0 0 -0.022171 -0.05723 0 3.977997 0 +C C88 1 0.98114762 0.00306297 0.89865061 1 0 -0.045268 0 3.729706 0 0 -0.065485 0 3.976189 0 0 -0.064122 0 3.996159 0 0 -0.073636 -0.066221 0 3.962494 0 +C C89 1 0.01885575 0.99693656 0.10134641 1 0 -0.045187 0 3.729465 0 0 -0.065323 0 3.975972 0 0 -0.063953 0 3.995942 0 0 -0.073562 -0.066059 0 3.96227 0 +C C90 1 0.85136996 0.11388450 0.88485523 1 0 -0.13794 0 3.68079 0 0 -0.161339 0 3.933699 0 0 -0.165927 0 3.952935 0 0 -0.08311 -0.158307 0 3.92083 0 +C C91 1 0.14863593 0.88611604 0.11514202 1 0 -0.137962 0 3.68084 0 0 -0.161387 0 3.933736 0 0 -0.165984 0 3.952967 0 0 -0.083153 -0.15834 0 3.920881 0 +C C92 1 0.07722690 0.75137365 0.92933170 1 0 0.658639 0 3.857712 0 0 0.607991 0 4.143773 0 0 0.643165 0 4.136235 0 0 0.216285 0.58396 0 4.148286 0 +C C93 1 0.92277541 0.24862488 0.07066955 1 0 0.658628 0 3.857673 0 0 0.608046 0 4.143728 0 0 0.643228 0 4.136181 0 0 0.216278 0.584012 0 4.148243 0 +N N94 1 0.13003358 0.70453375 0.43271369 1 0 -0.388732 0 2.976393 0 0 -0.358221 0 3.246838 0 0 -0.371064 0 3.258607 0 0 -0.335039 -0.349289 0 3.238554 0 +N N95 1 0.86997103 0.29546680 0.56728499 1 0 -0.388715 0 2.976449 0 0 -0.358163 0 3.246916 0 0 -0.371004 0 3.258691 0 0 -0.335091 -0.349233 0 3.238631 0 +N N96 1 0.27946235 0.72653610 0.54301919 1 0 -0.166372 0 3.538116 0 0 -0.083292 0 3.755101 0 0 -0.100685 0 3.778042 0 0 -0.231575 -0.071581 0 3.739279 0 +N N97 1 0.72054533 0.27346033 0.45697739 1 0 -0.166376 0 3.538425 0 0 -0.083257 0 3.755319 0 0 -0.100657 0 3.778279 0 0 -0.231494 -0.071546 0 3.739495 0 +N N98 1 0.34596171 0.36576197 0.90251827 1 0 -0.461223 0 3.240465 0 0 -0.382817 0 3.539935 0 0 -0.408137 0 3.552086 0 0 -0.35368 -0.365348 0 3.531172 0 +N N99 1 0.65403414 0.63423554 0.09748309 1 0 -0.461208 0 3.24046 0 0 -0.382788 0 3.539908 0 0 -0.408112 0 3.552069 0 0 -0.3537 -0.365317 0 3.531144 0 +N N100 1 0.54116419 0.19932063 0.86833967 1 0 -0.141563 0 3.526276 0 0 -0.058141 0 3.742363 0 0 -0.075014 0 3.76434 0 0 -0.217786 -0.046996 0 3.727393 0 +N N101 1 0.45883159 0.80067687 0.13165908 1 0 -0.141625 0 3.52618 0 0 -0.058224 0 3.742276 0 0 -0.075102 0 3.764242 0 0 -0.217777 -0.04708 0 3.727311 0 +O O102 1 0.62844760 0.57817993 0.91756418 1 0 -0.668272 0 2.104364 0 0 -0.584671 0 2.380784 0 0 -0.615848 0 2.365874 0 0 -0.329879 -0.562909 0 2.390284 0 +O O103 1 0.37154778 0.42182169 0.08243774 1 0 -0.668402 0 2.104627 0 0 -0.584701 0 2.380907 0 0 -0.615933 0 2.366041 0 0 -0.329872 -0.562935 0 2.390405 0 +O O104 1 0.80711781 0.43790543 0.84483436 1 0 -0.600417 0 1.995329 0 0 -0.55589 0 2.232452 0 0 -0.578283 0 2.224194 0 0 -0.306367 -0.540223 0 2.23748 0 +O O105 1 0.19288282 0.56209617 0.15516709 1 0 -0.600389 0 1.995466 0 0 -0.555897 0 2.232614 0 0 -0.578274 0 2.224319 0 0 -0.306359 -0.540234 0 2.237652 0 +O O106 1 0.23203971 0.76761966 0.93320438 1 0 -0.581157 0 1.967861 0 0 -0.536101 0 2.203672 0 0 -0.558514 0 2.192902 0 0 -0.292321 -0.52059 0 2.210799 0 +O O107 1 0.76795952 0.23238193 0.06679457 1 0 -0.581168 0 1.967807 0 0 -0.536117 0 2.203602 0 0 -0.558532 0 2.192825 0 0 -0.292321 -0.520605 0 2.21073 0 +O O108 1 0.02521945 0.62710135 0.94768552 1 0 -0.702532 0 2.109894 0 0 -0.603528 0 2.404205 0 0 -0.637085 0 2.382501 0 0 -0.327622 -0.579719 0 2.418342 0 +O O109 1 0.97477733 0.37289923 0.05231516 1 0 -0.702523 0 2.109889 0 0 -0.603543 0 2.404187 0 0 -0.63709 0 2.382456 0 0 -0.327637 -0.579735 0 2.41833 0 diff --git a/qmof_database/relaxed_structures/qmof-6a62f82.cif b/qmof_database/relaxed_structures/qmof-6a62f82.cif new file mode 100644 index 0000000000000000000000000000000000000000..4640cc4b1f28e28268cc340fb137e516561ec618 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-6a62f82.cif @@ -0,0 +1,181 @@ +# generated using pymatgen +data_Cu3H12C15N7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 23.57534990 +_cell_length_b 23.59065042 +_cell_length_c 23.62360866 +_cell_angle_alpha 89.92320162 +_cell_angle_beta 90.05039916 +_cell_angle_gamma 90.01038198 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cu3H12C15N7 +_chemical_formula_sum 'Cu12 H48 C60 N28' +_cell_volume 13138.43801714 +_cell_formula_units_Z 4 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cu Cu0 1 0.18165060 0.87332432 0.07377729 1 0.54154 0 0.47893 0.203213 0 2.101099 0 +Cu Cu1 1 0.06632850 0.82320933 0.12778229 1 0.538517 0 0.480476 0.201456 0 2.118096 0 +Cu Cu2 1 0.12680766 0.92664387 0.18408006 1 0.53815 0 0.483479 0.199014 0 2.143475 0 +Cu Cu3 1 0.67736878 0.12796447 0.43289764 1 0.537044 0 0.483048 0.198833 0 2.143388 0 +Cu Cu4 1 0.57089236 0.18477019 0.37803422 1 0.540493 0 0.481689 0.200822 0 2.124014 0 +Cu Cu5 1 0.62772300 0.07467479 0.32044759 1 0.539158 0 0.479048 0.202996 0 2.102959 0 +Cu Cu6 1 0.31959973 0.37282659 0.93079560 1 0.537138 0 0.482291 0.198272 0 2.140272 0 +Cu Cu7 1 0.42720311 0.31722736 0.87746931 1 0.540553 0 0.481971 0.201112 0 2.124324 0 +Cu Cu8 1 0.37123440 0.42842073 0.82036753 1 0.541445 0 0.479145 0.20277 0 2.103949 0 +Cu Cu9 1 0.81880130 0.62630265 0.57161445 1 0.542748 0 0.478954 0.203227 0 2.101389 0 +Cu Cu10 1 0.93248109 0.67815505 0.62685508 1 0.541001 0 0.481353 0.201231 0 2.123992 0 +Cu Cu11 1 0.87900611 0.56814346 0.67708321 1 0.536412 0 0.482362 0.199111 0 2.13789 0 +H H12 1 0.19486176 0.79130715 0.96776298 1 0.084139 0 0.117218 0.109012 0 0.995563 0 +H H13 1 0.03531714 0.73171372 0.03633321 1 0.055119 0 0.117997 0.111647 0 0.989885 0 +H H14 1 0.22132393 0.01457852 0.21850621 1 0.086117 0 0.118639 0.112264 0 0.988169 0 +H H15 1 0.28972355 0.95499745 0.05921499 1 0.113142 0 0.11727 0.108938 0 0.995369 0 +H H16 1 0.95944855 0.80792348 0.21117437 1 0.087145 0 0.11725 0.109721 0 0.995027 0 +H H17 1 0.03492890 0.96248227 0.27536988 1 0.103264 0 0.118468 0.111585 0 0.989328 0 +H H18 1 0.71208445 0.22199104 0.52253554 1 0.098113 0 0.118368 0.111933 0 0.988548 0 +H H19 1 0.55261094 0.29036272 0.46198182 1 0.088256 0 0.117469 0.109771 0 0.994898 0 +H H20 1 0.71150386 0.96851463 0.30559062 1 0.099036 0 0.117074 0.109179 0 0.99598 0 +H H21 1 0.76367868 0.03220031 0.46947221 1 0.084139 0 0.11858 0.111874 0 0.988643 0 +H H22 1 0.47506004 0.21134734 0.28951032 1 0.056384 0 0.118064 0.111416 0 0.990447 0 +H H23 1 0.54820469 0.06197092 0.21223713 1 0.1009 0 0.116979 0.108804 0 0.996634 0 +H H24 1 0.28438738 0.27797618 0.01961572 1 0.093294 0 0.118366 0.112076 0 0.989849 0 +H H25 1 0.44569870 0.21174910 0.96202612 1 0.078742 0 0.116941 0.108727 0 0.995038 0 +H H26 1 0.28876765 0.53581348 0.80648740 1 0.076655 0 0.117388 0.109492 0 0.995944 0 +H H27 1 0.23266180 0.46783986 0.96741428 1 0.095705 0 0.118503 0.111887 0 0.990031 0 +H H28 1 0.52293882 0.29091484 0.78916283 1 0.086848 0 0.118272 0.112003 0 0.98998 0 +H H29 1 0.45138090 0.44184192 0.71290992 1 0.085287 0 0.117052 0.109821 0 0.996781 0 +H H30 1 0.80468429 0.70897266 0.46574475 1 0.082457 0 0.117279 0.109603 0 0.996066 0 +H H31 1 0.96167236 0.77198743 0.53720058 1 0.100085 0 0.118375 0.111617 0 0.989635 0 +H H32 1 0.78697308 0.47734217 0.71089485 1 0.102316 0 0.118465 0.11224 0 0.989864 0 +H H33 1 0.70814206 0.54795449 0.56091497 1 0.080495 0 0.11672 0.108572 0 0.996468 0 +H H34 1 0.03535026 0.69806204 0.71430491 1 0.087653 0 0.117264 0.109185 0 0.994225 0 +H H35 1 0.97464041 0.53236256 0.76540015 1 0.106967 0 0.118692 0.111868 0 0.988755 0 +H H36 1 0.19407476 0.68234858 0.92266163 1 0.082471 0 0.109856 0.087716 0 1.003557 0 +H H37 1 0.06322854 0.69121947 0.92488797 1 0.053778 0 0.099483 0.107702 0 1.009805 0 +H H38 1 0.55344444 0.33501476 0.57186546 1 0.081023 0 0.109735 0.08758 0 1.003711 0 +H H39 1 0.68419424 0.33419693 0.56148458 1 0.051292 0 0.09952 0.107852 0 1.010754 0 +H H40 1 0.44410209 0.16788959 0.07181171 1 0.078527 0 0.10998 0.088144 0 1.003742 0 +H H41 1 0.31346904 0.16638615 0.06000262 1 0.066315 0 0.099535 0.10809 0 1.010185 0 +H H42 1 0.80382791 0.81969589 0.42123510 1 0.09879 0 0.109966 0.088343 0 1.003368 0 +H H43 1 0.93468244 0.81189521 0.42516757 1 0.047562 0 0.099838 0.107877 0 1.008749 0 +H H44 1 0.33353776 0.06499594 0.05954583 1 0.09893 0 0.109957 0.087919 0 1.004144 0 +H H45 1 0.33284399 0.05553766 0.19012141 1 0.082885 0 0.099447 0.107564 0 1.011121 0 +H H46 1 0.66494493 0.43629369 0.55866405 1 0.08395 0 0.109447 0.087065 0 1.003677 0 +H H47 1 0.67012504 0.44313387 0.68924510 1 0.060147 0 0.09965 0.108327 0 1.008917 0 +H H48 1 0.81847566 0.92174534 0.31010984 1 0.057566 0 0.109976 0.088036 0 1.004212 0 +H H49 1 0.80571211 0.92168127 0.44040771 1 0.043326 0 0.099458 0.107923 0 1.010365 0 +H H50 1 0.18231409 0.58308152 0.80979158 1 0.09714 0 0.109774 0.087752 0 1.004824 0 +H H51 1 0.19167938 0.57926135 0.94032268 1 0.051691 0 0.099859 0.108141 0 1.008701 0 +H H52 1 0.91653458 0.80763592 0.32229014 1 0.104959 0 0.109445 0.087456 0 1.003821 0 +H H53 1 0.92077056 0.93835573 0.31340041 1 0.073268 0 0.099699 0.107862 0 1.009748 0 +H H54 1 0.56505143 0.44724004 0.67169349 1 0.079393 0 0.109725 0.08796 0 1.00277 0 +H H55 1 0.55899328 0.31633654 0.67418482 1 0.053278 0 0.099608 0.108065 0 1.009688 0 +H H56 1 0.08136741 0.69460154 0.82277089 1 0.076472 0 0.110316 0.088983 0 1.003467 0 +H H57 1 0.08217040 0.56410151 0.81039795 1 0.064587 0 0.09932 0.106845 0 1.011323 0 +H H58 1 0.43553154 0.05529611 0.17108346 1 0.074067 0 0.109714 0.087911 0 1.003005 0 +H H59 1 0.43855693 0.18627676 0.17451861 1 0.059521 0 0.099894 0.108227 0 1.008541 0 +C C60 1 0.15716260 0.78241183 0.99259461 1 0.423557 0 -0.000295 -0.067213 0 3.950654 0 +C C61 1 0.11311771 0.74353122 0.98214197 1 -0.007357 0 -0.042394 0.029011 0 4.13799 0 +C C62 1 0.07521338 0.75275123 0.02710091 1 0.454826 0 1.3e-05 -0.066752 0 3.95825 0 +C C63 1 0.23055005 0.99351740 0.17872385 1 0.394566 0 -0.000271 -0.066164 0 3.955084 0 +C C64 1 0.27555902 0.00266501 0.14078951 1 0.020167 0 -0.042054 0.027123 0 4.140078 0 +C C65 1 0.26491074 0.96388361 0.09684139 1 0.380341 0 0.000196 -0.065535 0 3.95129 0 +C C66 1 0.98594179 0.84419575 0.22119665 1 0.413516 0 -0.000458 -0.068316 0 3.953275 0 +C C67 1 0.97724135 0.88754920 0.26112848 1 0.023597 0 -0.042509 0.027485 0 4.140842 0 +C C68 1 0.02396540 0.92372428 0.25318760 1 0.375771 0 0.000645 -0.064919 0 3.9565 0 +C C69 1 0.67224604 0.23111028 0.50132987 1 0.405241 0 0.001 -0.06575 0 3.957696 0 +C C70 1 0.63432449 0.27625607 0.50996612 1 0.020993 0 -0.042188 0.029722 0 4.141811 0 +C C71 1 0.59026129 0.26552656 0.47121941 1 0.390394 0 -0.000306 -0.067627 0 3.952947 0 +C C72 1 0.71869944 0.99221974 0.34428541 1 0.354 0 -0.000372 -0.066783 0 3.952672 0 +C C73 1 0.75528177 0.98017514 0.38986383 1 0.051773 0 -0.042163 0.027816 0 4.143353 0 +C C74 1 0.74459001 0.02424090 0.42840335 1 0.402226 0 0.000389 -0.064867 0 3.955936 0 +C C75 1 0.49955244 0.17413380 0.27805329 1 0.439371 0 3.2e-05 -0.066692 0 3.959427 0 +C C76 1 0.49349351 0.13812282 0.23108558 1 0.035952 0 -0.042324 0.027836 0 4.140607 0 +C C77 1 0.53614561 0.09720824 0.23916536 1 0.376171 0 -0.001272 -0.06814 0 3.956685 0 +C C78 1 0.32464887 0.26935546 0.99911382 1 0.420295 0 0.000512 -0.066277 0 3.959429 0 +C C79 1 0.36308672 0.22479308 0.00866326 1 -0.001519 0 -0.042129 0.028576 0 4.140931 0 +C C80 1 0.40753207 0.23604201 0.97051760 1 0.383534 0 0.000139 -0.066074 0 3.94944 0 +C C81 1 0.28058898 0.51108687 0.84439134 1 0.393602 0 -0.000353 -0.066812 0 3.953911 0 +C C82 1 0.24321486 0.52213670 0.88947743 1 0.042839 0 -0.042631 0.027153 0 4.14317 0 +C C83 1 0.25267422 0.47683119 0.92701885 1 0.381839 0 7e-06 -0.066618 0 3.959386 0 +C C84 1 0.49882664 0.32849594 0.77795345 1 0.417083 0 -0.000376 -0.068012 0 3.959649 0 +C C85 1 0.50529102 0.36490986 0.73126727 1 0.004484 0 -0.042526 0.030279 0 4.13835 0 +C C86 1 0.46308741 0.40620209 0.73958588 1 0.386499 0 -0.00102 -0.070397 0 3.9566 0 +C C87 1 0.84174736 0.71863240 0.49125964 1 0.386715 0 -0.00057 -0.068753 0 3.954223 0 +C C88 1 0.88498180 0.75861293 0.48167513 1 0.033332 0 -0.042073 0.028551 0 4.140404 0 +C C89 1 0.92245298 0.75003824 0.52720719 1 0.391919 0 0.000351 -0.065667 0 3.958625 0 +C C90 1 0.77528112 0.50099927 0.67320669 1 0.406433 0 -0.000135 -0.067536 0 3.95864 0 +C C91 1 0.72715146 0.49533135 0.63851888 1 -0.020016 0 -0.04202 0.029302 0 4.137303 0 +C C92 1 0.73556464 0.53625970 0.59596491 1 0.424179 0 -0.0 -0.066684 0 3.954463 0 +C C93 1 0.01250728 0.65866596 0.72105426 1 0.407003 0 0.000512 -0.065196 0 3.94905 0 +C C94 1 0.02464197 0.61354324 0.75819719 1 0.014398 0 -0.042457 0.027597 0 4.141226 0 +C C95 1 0.98195871 0.57362771 0.74638318 1 0.373513 0 0.001423 -0.06388 0 3.956233 0 +C C96 1 0.15000740 0.67771255 0.90907028 1 0.281428 0 -0.000936 -0.036115 0 4.038145 0 +C C97 1 0.10653581 0.70291162 0.93665389 1 0.012507 0 -0.11632 -0.201346 0 4.094981 0 +C C98 1 0.59741294 0.34905168 0.57598764 1 0.25927 0 -0.000349 -0.03452 0 4.038328 0 +C C99 1 0.64089031 0.32197667 0.55027990 1 0.037522 0 -0.11678 -0.202958 0 4.097437 0 +C C100 1 0.40041111 0.15296563 0.07567087 1 0.258512 0 -0.000319 -0.035125 0 4.041207 0 +C C101 1 0.35671394 0.17915575 0.04925933 1 0.062055 0 -0.118029 -0.204249 0 4.097898 0 +C C102 1 0.84807164 0.82466420 0.40839836 1 0.279441 0 -0.00089 -0.037067 0 4.037087 0 +C C103 1 0.89141397 0.79960594 0.43642445 1 0.010253 0 -0.115492 -0.198478 0 4.092897 0 +C C104 1 0.34744415 0.06976862 0.10342369 1 0.313434 0 -0.000133 -0.035832 0 4.038257 0 +C C105 1 0.32081312 0.04374814 0.14700855 1 -0.061243 0 -0.116403 -0.199683 0 4.094434 0 +C C106 1 0.65212813 0.43110439 0.60281186 1 0.263936 0 0.000179 -0.03386 0 4.03811 0 +C C107 1 0.68097257 0.45540163 0.64593600 1 0.021794 0 -0.115706 -0.200995 0 4.091327 0 +C C108 1 0.82186022 0.90733113 0.35394468 1 0.318745 0 -0.000598 -0.035393 0 4.038643 0 +C C109 1 0.79541715 0.93424652 0.39703833 1 0.009786 0 -0.117595 -0.203086 0 4.097127 0 +C C110 1 0.17772666 0.59619529 0.85389132 1 0.280076 0 -0.00014 -0.03608 0 4.03907 0 +C C111 1 0.20312301 0.56803440 0.89691298 1 0.012881 0 -0.116657 -0.200113 0 4.094217 0 +C C112 1 0.90350727 0.85182977 0.32692058 1 0.287005 0 -0.000339 -0.035427 0 4.04095 0 +C C113 1 0.93178102 0.89490383 0.30170795 1 -0.029626 0 -0.11708 -0.201858 0 4.09576 0 +C C114 1 0.57048842 0.40330011 0.65819587 1 0.285531 0 -0.000121 -0.034968 0 4.039426 0 +C C115 1 0.54624380 0.35932152 0.68588993 1 0.037676 0 -0.116312 -0.201989 0 4.093031 0 +C C116 1 0.09569248 0.65072154 0.82650388 1 0.261606 0 -0.001037 -0.036895 0 4.036125 0 +C C117 1 0.06956146 0.60736411 0.79955418 1 0.032882 0 -0.11734 -0.20215 0 4.099093 0 +C C118 1 0.42896589 0.09921046 0.15785020 1 0.25624 0 -0.000594 -0.037186 0 4.03818 0 +C C119 1 0.45231432 0.14346270 0.18579398 1 0.018271 0 -0.114869 -0.198108 0 4.090706 0 +N N120 1 0.60448481 0.39669752 0.61027345 1 -1.276584 0 -0.263125 0.01551 0 3.851383 0 +N N121 1 0.14303297 0.64357224 0.86133431 1 -1.253116 0 -0.262084 0.018628 0 3.852595 0 +N N122 1 0.85580308 0.85939394 0.36107224 1 -1.268206 0 -0.261891 0.017866 0 3.853185 0 +N N123 1 0.39429611 0.10532605 0.11024100 1 -1.274614 0 -0.262566 0.017586 0 3.852853 0 +N N124 1 0.09541160 0.79342117 0.06176032 1 -0.788189 0 -0.339351 -0.141473 0 3.786354 0 +N N125 1 0.14615813 0.81215350 0.04016935 1 -0.773629 0 -0.33751 -0.140424 0 3.77207 0 +N N126 1 0.21708995 0.93430994 0.10785193 1 -0.765207 0 -0.337775 -0.141833 0 3.769768 0 +N N127 1 0.19564267 0.95303368 0.15851542 1 -0.771911 0 -0.341808 -0.140733 0 3.791353 0 +N N128 1 0.05794256 0.90313727 0.21222983 1 -0.790012 0 -0.342544 -0.14152 0 3.791785 0 +N N129 1 0.03424468 0.85397243 0.19206849 1 -0.758324 0 -0.338874 -0.140352 0 3.77057 0 +N N130 1 0.60126290 0.21753439 0.44213062 1 -0.768296 0 -0.339811 -0.141571 0 3.774051 0 +N N131 1 0.65196260 0.19605673 0.46111815 1 -0.779626 0 -0.342224 -0.140805 0 3.791397 0 +N N132 1 0.70530702 0.05991411 0.40708095 1 -0.769458 0 -0.342336 -0.142012 0 3.790935 0 +N N133 1 0.68891665 0.03990682 0.35500224 1 -0.769769 0 -0.3379 -0.141424 0 3.771055 0 +N N134 1 0.56508490 0.10814697 0.28731378 1 -0.763486 0 -0.336766 -0.139988 0 3.771333 0 +N N135 1 0.54204285 0.15571454 0.31160642 1 -0.776964 0 -0.339733 -0.139565 0 3.785289 0 +N N136 1 0.39624361 0.28377035 0.94094606 1 -0.769025 0 -0.339996 -0.142185 0 3.773035 0 +N N137 1 0.34496557 0.30456455 0.95898241 1 -0.784204 0 -0.342307 -0.14058 0 3.789268 0 +N N138 1 0.29204810 0.44141119 0.90560619 1 -0.787943 0 -0.340932 -0.13976 0 3.787612 0 +N N139 1 0.30970232 0.46281339 0.85447486 1 -0.769598 0 -0.337672 -0.141022 0 3.771272 0 +N N140 1 0.43401045 0.39507529 0.78759817 1 -0.765258 0 -0.336881 -0.139699 0 3.77183 0 +N N141 1 0.45652579 0.34701000 0.81156753 1 -0.777389 0 -0.339697 -0.139334 0 3.786437 0 +N N142 1 0.90272821 0.70869149 0.56138934 1 -0.779848 0 -0.339983 -0.141025 0 3.786791 0 +N N143 1 0.85278028 0.68885769 0.53890447 1 -0.771111 0 -0.336714 -0.139548 0 3.769976 0 +N N144 1 0.78499354 0.56385878 0.60476386 1 -0.773585 0 -0.337611 -0.141976 0 3.771601 0 +N N145 1 0.80977034 0.54163151 0.65250873 1 -0.767943 0 -0.340709 -0.139234 0 3.787793 0 +N N146 1 0.94693868 0.59372245 0.70595197 1 -0.772366 0 -0.342027 -0.142001 0 3.78694 0 +N N147 1 0.96603670 0.64635269 0.68995185 1 -0.772953 0 -0.340274 -0.142468 0 3.773276 0 diff --git a/qmof_database/relaxed_structures/qmof-807e547.cif b/qmof_database/relaxed_structures/qmof-807e547.cif new file mode 100644 index 0000000000000000000000000000000000000000..58bee1cf90f228d33cdabe0e5521db2ffb1ced2c --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-807e547.cif @@ -0,0 +1,161 @@ +# generated using pymatgen +data_ThH22C22(NO5)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.61998102 +_cell_length_b 9.61999686 +_cell_length_c 13.47381598 +_cell_angle_alpha 80.23887238 +_cell_angle_beta 80.23868352 +_cell_angle_gamma 74.54584298 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ThH22C22(NO5)2 +_chemical_formula_sum 'Th2 H44 C44 N4 O20' +_cell_volume 1174.24492232 +_cell_formula_units_Z 2 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Th Th0 1 0.87463885 0.12536085 0.75000091 1 0 2.36586 0 2.611439 0 0 2.24194 0 3.177568 0 0 2.355433 0 3.094425 0 0 1.603026 2.158525 0 3.236365 0 +Th Th1 1 0.12536054 0.87463895 0.24999894 1 0 2.365885 0 2.611383 0 0 2.24198 0 3.177497 0 0 2.355467 0 3.09436 0 0 1.603043 2.158563 0 3.236297 0 +H H2 1 0.30741339 0.77045894 0.89431295 1 0 0.107186 0 0.941847 0 0 0.116452 0 1.003708 0 0 0.120058 0 1.001165 0 0 0.109859 0.113654 0 1.005795 0 +H H3 1 0.22954448 0.69258559 0.60569425 1 0 0.107248 0 0.941875 0 0 0.116464 0 1.003782 0 0 0.120137 0 1.001155 0 0 0.109862 0.113667 0 1.005869 0 +H H4 1 0.69258600 0.22954086 0.10568689 1 0 0.107179 0 0.941846 0 0 0.116443 0 1.00371 0 0 0.120048 0 1.001167 0 0 0.109861 0.113645 0 1.005797 0 +H H5 1 0.77045596 0.30741421 0.39430547 1 0 0.107315 0 0.941944 0 0 0.116519 0 1.003845 0 0 0.120193 0 1.001217 0 0 0.109889 0.113725 0 1.005925 0 +H H6 1 0.51712144 0.54977848 0.89693038 1 0 0.100203 0 0.948259 0 0 0.112381 0 1.00496 0 0 0.115841 0 1.003084 0 0 0.107344 0.109643 0 1.006825 0 +H H7 1 0.45022083 0.48287602 0.60307927 1 0 0.100259 0 0.948145 0 0 0.112405 0 1.004885 0 0 0.115866 0 1.003006 0 0 0.107337 0.109668 0 1.006752 0 +H H8 1 0.48287901 0.45022132 0.10306934 1 0 0.100244 0 0.948197 0 0 0.112421 0 1.004899 0 0 0.115881 0 1.003025 0 0 0.107359 0.109685 0 1.006765 0 +H H9 1 0.54977857 0.51712378 0.39692058 1 0 0.100255 0 0.948149 0 0 0.112398 0 1.004887 0 0 0.115859 0 1.003008 0 0 0.107333 0.109662 0 1.006754 0 +H H10 1 0.00403603 0.57235481 0.81320389 1 0 0.103766 0 0.954469 0 0 0.113589 0 1.016435 0 0 0.116923 0 1.014689 0 0 0.106749 0.111105 0 1.017918 0 +H H11 1 0.42764532 0.99596282 0.68679492 1 0 0.103723 0 0.954536 0 0 0.113584 0 1.016462 0 0 0.116916 0 1.014717 0 0 0.10676 0.111099 0 1.017945 0 +H H12 1 0.99596336 0.42764499 0.18679595 1 0 0.103718 0 0.954538 0 0 0.113577 0 1.016466 0 0 0.11691 0 1.01472 0 0 0.106739 0.111092 0 1.017949 0 +H H13 1 0.57235513 0.00403698 0.31320480 1 0 0.103711 0 0.954549 0 0 0.113566 0 1.016476 0 0 0.116899 0 1.014731 0 0 0.106749 0.111082 0 1.017958 0 +H H14 1 0.95389458 0.26037370 0.07617955 1 0 0.101207 0 0.976884 0 0 0.108723 0 1.043375 0 0 0.111812 0 1.041464 0 0 0.106707 0.106479 0 1.044798 0 +H H15 1 0.73962695 0.04610765 0.42381929 1 0 0.101206 0 0.97685 0 0 0.108725 0 1.043334 0 0 0.111814 0 1.041423 0 0 0.106716 0.106488 0 1.044751 0 +H H16 1 0.04610587 0.73962610 0.92382017 1 0 0.101249 0 0.976833 0 0 0.108727 0 1.043367 0 0 0.11184 0 1.041427 0 0 0.106708 0.106484 0 1.044789 0 +H H17 1 0.26037350 0.95389215 0.57618043 1 0 0.101186 0 0.976878 0 0 0.108705 0 1.043366 0 0 0.111793 0 1.041456 0 0 0.106708 0.106467 0 1.044783 0 +H H18 1 0.82249447 0.99057586 0.03178503 1 0 0.075188 0 0.932491 0 0 0.079533 0 1.00548 0 0 0.082188 0 0.999034 0 0 0.138732 0.077531 0 1.01009 0 +H H19 1 0.00942349 0.17750598 0.46821436 1 0 0.075293 0 0.932342 0 0 0.079564 0 1.005406 0 0 0.082226 0 0.998945 0 0 0.138757 0.077563 0 1.010011 0 +H H20 1 0.17750492 0.00942394 0.96821482 1 0 0.075216 0 0.932473 0 0 0.079561 0 1.005458 0 0 0.082216 0 0.999012 0 0 0.138741 0.07756 0 1.010065 0 +H H21 1 0.99057696 0.82249382 0.53178536 1 0 0.075205 0 0.932473 0 0 0.079546 0 1.005466 0 0 0.082205 0 0.999013 0 0 0.138739 0.077545 0 1.010072 0 +H H22 1 0.55729445 0.85945523 0.17450591 1 0 0.123202 0 0.951792 0 0 0.13985 0 1.015776 0 0 0.141916 0 1.014178 0 0 0.108134 0.138231 0 1.017212 0 +H H23 1 0.14054580 0.44270648 0.32549410 1 0 0.123197 0 0.951808 0 0 0.139841 0 1.015803 0 0 0.141907 0 1.014204 0 0 0.108128 0.138222 0 1.017239 0 +H H24 1 0.44270600 0.14054457 0.82549381 1 0 0.123189 0 0.951799 0 0 0.139824 0 1.015795 0 0 0.141891 0 1.014196 0 0 0.108124 0.138205 0 1.017231 0 +H H25 1 0.85945543 0.55729441 0.67450614 1 0 0.123187 0 0.951795 0 0 0.139828 0 1.015788 0 0 0.141893 0 1.014191 0 0 0.108126 0.138208 0 1.017224 0 +H H26 1 0.73700816 0.88171436 0.17413975 1 0 0.119476 0 0.964387 0 0 0.135552 0 1.032411 0 0 0.137309 0 1.031215 0 0 0.112283 0.134113 0 1.033587 0 +H H27 1 0.11828676 0.26299302 0.32586006 1 0 0.119484 0 0.964403 0 0 0.13557 0 1.032405 0 0 0.137325 0 1.031212 0 0 0.112289 0.13413 0 1.033582 0 +H H28 1 0.26299124 0.11828544 0.82586010 1 0 0.119492 0 0.964357 0 0 0.13554 0 1.032419 0 0 0.137295 0 1.031226 0 0 0.112275 0.1341 0 1.033595 0 +H H29 1 0.88171447 0.73700787 0.67414018 1 0 0.119462 0 0.964395 0 0 0.13554 0 1.032416 0 0 0.137296 0 1.031222 0 0 0.112279 0.134101 0 1.033593 0 +H H30 1 0.71027652 0.70584310 0.16937739 1 0 0.100912 0 0.931945 0 0 0.120755 0 0.995252 0 0 0.120538 0 0.997288 0 0 0.102746 0.120783 0 0.994021 0 +H H31 1 0.29415860 0.28972305 0.33062238 1 0 0.100905 0 0.93192 0 0 0.120756 0 0.995217 0 0 0.120539 0 0.997251 0 0 0.10275 0.120782 0 0.993991 0 +H H32 1 0.28972287 0.29415671 0.83062246 1 0 0.100921 0 0.93194 0 0 0.120766 0 0.995236 0 0 0.120549 0 0.997271 0 0 0.102757 0.120794 0 0.994006 0 +H H33 1 0.70584185 0.71027675 0.66937734 1 0 0.100908 0 0.931929 0 0 0.120756 0 0.995233 0 0 0.120539 0 0.997268 0 0 0.102752 0.120784 0 0.994002 0 +H H34 1 0.68585051 0.65634611 0.98452744 1 0 0.09542 0 0.938153 0 0 0.11638 0 1.003232 0 0 0.11542 0 1.005808 0 0 0.102811 0.116899 0 1.0016 0 +H H35 1 0.34365428 0.31415037 0.51547195 1 0 0.095417 0 0.938125 0 0 0.116381 0 1.003206 0 0 0.115422 0 1.005781 0 0 0.102819 0.116901 0 1.001573 0 +H H36 1 0.31414993 0.34365369 0.01547154 1 0 0.095422 0 0.938138 0 0 0.11639 0 1.003213 0 0 0.11543 0 1.005789 0 0 0.102814 0.116909 0 1.001581 0 +H H37 1 0.65634616 0.68584943 0.48452777 1 0 0.095434 0 0.938125 0 0 0.1164 0 1.003199 0 0 0.115441 0 1.005774 0 0 0.102823 0.116919 0 1.001567 0 +H H38 1 0.62938228 0.81953805 0.89981257 1 0 0.122092 0 0.934097 0 0 0.141347 0 0.99338 0 0 0.143502 0 0.991749 0 0 0.11534 0.139642 0 0.994682 0 +H H39 1 0.18046297 0.37061861 0.60018772 1 0 0.122072 0 0.934092 0 0 0.141333 0 0.993373 0 0 0.143488 0 0.991741 0 0 0.11534 0.139628 0 0.994675 0 +H H40 1 0.37061684 0.18046284 0.10018792 1 0 0.122104 0 0.93408 0 0 0.141359 0 0.99337 0 0 0.143514 0 0.991739 0 0 0.115341 0.139654 0 0.994673 0 +H H41 1 0.81953748 0.62938119 0.39981274 1 0 0.122084 0 0.934116 0 0 0.141342 0 0.993394 0 0 0.143497 0 0.991763 0 0 0.115341 0.139638 0 0.994697 0 +H H42 1 0.51341090 0.77731657 0.01565857 1 0 0.114691 0 0.941414 0 0 0.13477 0 1.003645 0 0 0.135951 0 1.002759 0 0 0.109545 0.133758 0 1.00436 0 +H H43 1 0.22268306 0.48658970 0.48434161 1 0 0.11467 0 0.941403 0 0 0.134747 0 1.003642 0 0 0.135926 0 1.002758 0 0 0.109538 0.133736 0 1.004356 0 +H H44 1 0.48658954 0.22268323 0.98434189 1 0 0.114657 0 0.941373 0 0 0.134734 0 1.003623 0 0 0.135913 0 1.002738 0 0 0.109528 0.133723 0 1.004337 0 +H H45 1 0.77731633 0.51341010 0.51565898 1 0 0.114704 0 0.941344 0 0 0.134777 0 1.003585 0 0 0.135958 0 1.002699 0 0 0.109554 0.133766 0 1.0043 0 +C C46 1 0.12817687 0.87182773 0.75000111 1 0 0.628912 0 3.912499 0 0 0.582711 0 4.211358 0 0 0.617064 0 4.205386 0 0 0.205912 0.559083 0 4.215119 0 +C C47 1 0.87182330 0.12817316 0.24999851 1 0 0.628959 0 3.912522 0 0 0.582752 0 4.211372 0 0 0.617108 0 4.205392 0 0 0.205935 0.559123 0 4.215136 0 +C C48 1 0.25608076 0.74392454 0.75000238 1 0 -0.056868 0 3.760885 0 0 -0.035451 0 3.993159 0 0 -0.042745 0 4.016168 0 0 -0.011269 -0.030898 0 3.978226 0 +C C49 1 0.74391969 0.25607526 0.24999734 1 0 -0.056882 0 3.760884 0 0 -0.03541 0 3.993077 0 0 -0.042707 0 4.016084 0 0 -0.011257 -0.030857 0 3.978145 0 +C C50 1 0.33842666 0.70598224 0.83134516 1 0 -0.067815 0 3.724222 0 0 -0.091477 0 3.974343 0 0 -0.091723 0 3.994313 0 0 -0.07783 -0.091076 0 3.961132 0 +C C51 1 0.29402020 0.66157474 0.66866251 1 0 -0.06783 0 3.724365 0 0 -0.091442 0 3.974423 0 0 -0.09175 0 3.994394 0 0 -0.077766 -0.091046 0 3.961216 0 +C C52 1 0.66157378 0.29401756 0.16865531 1 0 -0.067764 0 3.724228 0 0 -0.091437 0 3.974324 0 0 -0.091682 0 3.994296 0 0 -0.077837 -0.091036 0 3.961113 0 +C C53 1 0.70598025 0.33842506 0.33133795 1 0 -0.067913 0 3.724464 0 0 -0.09153 0 3.974496 0 0 -0.09184 0 3.994467 0 0 -0.077796 -0.091133 0 3.961291 0 +C C54 1 0.45507226 0.58392764 0.83271285 1 0 -0.07874 0 3.731428 0 0 -0.101346 0 3.977464 0 0 -0.102677 0 3.996859 0 0 -0.081265 -0.10046 0 3.964949 0 +C C55 1 0.41607265 0.54492401 0.66729544 1 0 -0.078741 0 3.7312 0 0 -0.101307 0 3.977204 0 0 -0.102642 0 3.996623 0 0 -0.081203 -0.100424 0 3.964694 0 +C C56 1 0.54492845 0.41607107 0.16728697 1 0 -0.078903 0 3.731377 0 0 -0.101511 0 3.977429 0 0 -0.102842 0 3.996823 0 0 -0.081337 -0.100627 0 3.964917 0 +C C57 1 0.58392674 0.45507579 0.33270515 1 0 -0.078749 0 3.731189 0 0 -0.101306 0 3.977183 0 0 -0.102641 0 3.9966 0 0 -0.08121 -0.100425 0 3.964674 0 +C C58 1 0.49577452 0.50422491 0.75000506 1 0 -0.039995 0 3.75438 0 0 -0.01767 0 3.984626 0 0 -0.021638 0 4.00367 0 0 -0.007234 -0.015308 0 3.972591 0 +C C59 1 0.50422487 0.49577489 0.24999553 1 0 -0.039865 0 3.754273 0 0 -0.017553 0 3.984538 0 0 -0.021521 0 4.003582 0 0 -0.007152 -0.01519 0 3.972504 0 +C C60 1 0.62364269 0.37635540 0.75000582 1 0 0.638682 0 3.908747 0 0 0.594085 0 4.203169 0 0 0.628776 0 4.196986 0 0 0.206621 0.570386 0 4.207066 0 +C C61 1 0.37635671 0.62364440 0.24999402 1 0 0.63866 0 3.908735 0 0 0.594062 0 4.203159 0 0 0.628753 0 4.196976 0 0 0.206613 0.570362 0 4.207057 0 +C C62 1 0.00223105 0.54187475 0.89490644 1 0 -0.070102 0 3.716751 0 0 -0.093081 0 3.964651 0 0 -0.093268 0 3.983368 0 0 -0.080545 -0.092642 0 3.95197 0 +C C63 1 0.45812523 0.99776760 0.60509165 1 0 -0.070106 0 3.71678 0 0 -0.093125 0 3.964698 0 0 -0.093311 0 3.983409 0 0 -0.080623 -0.092685 0 3.952018 0 +C C64 1 0.99776834 0.45812505 0.10509267 1 0 -0.070082 0 3.716749 0 0 -0.093085 0 3.96468 0 0 -0.09327 0 3.98339 0 0 -0.080529 -0.092646 0 3.951998 0 +C C65 1 0.54187495 0.00223329 0.39490798 1 0 -0.070052 0 3.716724 0 0 -0.093064 0 3.964638 0 0 -0.09325 0 3.983349 0 0 -0.080596 -0.092624 0 3.951958 0 +C C66 1 0.97344166 0.36606908 0.04433722 1 0 -0.07149 0 3.737024 0 0 -0.097513 0 3.990445 0 0 -0.098186 0 4.010892 0 0 -0.082229 -0.097047 0 3.976562 0 +C C67 1 0.63393151 0.02655873 0.45566269 1 0 -0.071502 0 3.736917 0 0 -0.097512 0 3.990332 0 0 -0.098183 0 4.010776 0 0 -0.082199 -0.097048 0 3.976438 0 +C C68 1 0.02655879 0.63393072 0.95566250 1 0 -0.071586 0 3.737019 0 0 -0.097571 0 3.990445 0 0 -0.098261 0 4.010875 0 0 -0.082252 -0.097106 0 3.976563 0 +C C69 1 0.36606894 0.97344107 0.54433703 1 0 -0.071459 0 3.736892 0 0 -0.097465 0 3.990302 0 0 -0.098136 0 4.010747 0 0 -0.082207 -0.097004 0 3.976414 0 +C C70 1 0.97523231 0.40735803 0.93941138 1 0 -0.058628 0 3.765447 0 0 -0.035756 0 3.995606 0 0 -0.041655 0 4.016102 0 0 -0.015624 -0.032152 0 3.982025 0 +C C71 1 0.59264088 0.02476732 0.56058925 1 0 -0.058603 0 3.765438 0 0 -0.035741 0 3.995611 0 0 -0.041638 0 4.016105 0 0 -0.015577 -0.032137 0 3.982031 0 +C C72 1 0.02476709 0.59264177 0.06058847 1 0 -0.058574 0 3.765358 0 0 -0.035733 0 3.995563 0 0 -0.041633 0 4.016066 0 0 -0.015618 -0.03213 0 3.981982 0 +C C73 1 0.40735851 0.97523248 0.43940986 1 0 -0.058694 0 3.765379 0 0 -0.035837 0 3.995577 0 0 -0.041737 0 4.016073 0 0 -0.015616 -0.032234 0 3.981998 0 +C C74 1 0.94695482 0.30782361 0.87611623 1 0 0.622485 0 3.922833 0 0 0.577554 0 4.21658 0 0 0.612148 0 4.21127 0 0 0.198879 0.554097 0 4.219277 0 +C C75 1 0.69217492 0.05304604 0.62388423 1 0 0.622524 0 3.922729 0 0 0.577581 0 4.216495 0 0 0.612174 0 4.211183 0 0 0.198894 0.554124 0 4.21919 0 +C C76 1 0.05304563 0.69217620 0.12388275 1 0 0.622447 0 3.922731 0 0 0.577526 0 4.216488 0 0 0.612119 0 4.211177 0 0 0.198859 0.554069 0 4.219181 0 +C C77 1 0.30782447 0.94695376 0.37611636 1 0 0.622541 0 3.922612 0 0 0.577602 0 4.216377 0 0 0.612195 0 4.211065 0 0 0.198906 0.554145 0 4.219072 0 +C C78 1 0.77619390 0.93617363 0.98456871 1 0 0.414279 0 3.739976 0 0 0.339179 0 4.028858 0 0 0.369479 0 4.02764 0 0 0.199612 0.318863 0 4.028713 0 +C C79 1 0.06382713 0.22380813 0.51543070 1 0 0.414082 0 3.740105 0 0 0.339034 0 4.028968 0 0 0.369334 0 4.027755 0 0 0.199509 0.318717 0 4.028824 0 +C C80 1 0.22380655 0.06382617 0.01543101 1 0 0.414159 0 3.740079 0 0 0.339048 0 4.028972 0 0 0.369346 0 4.027757 0 0 0.199528 0.318732 0 4.028826 0 +C C81 1 0.93617410 0.77619276 0.48456806 1 0 0.414176 0 3.740091 0 0 0.339068 0 4.028976 0 0 0.369367 0 4.027764 0 0 0.199543 0.318751 0 4.028831 0 +C C82 1 0.67272310 0.82311804 0.14475903 1 0 -0.192664 0 3.620646 0 0 -0.29273 0 3.867611 0 0 -0.290182 0 3.877667 0 0 -0.134403 -0.294168 0 3.861125 0 +C C83 1 0.17688225 0.32727702 0.35524026 1 0 -0.192643 0 3.620601 0 0 -0.292723 0 3.86758 0 0 -0.290175 0 3.877636 0 0 -0.134403 -0.294163 0 3.861094 0 +C C84 1 0.32727629 0.17688176 0.85524082 1 0 -0.192641 0 3.620592 0 0 -0.292684 0 3.867571 0 0 -0.290136 0 3.877627 0 0 -0.134378 -0.294123 0 3.861085 0 +C C85 1 0.82311820 0.67272278 0.64475946 1 0 -0.192646 0 3.62057 0 0 -0.292712 0 3.867556 0 0 -0.290165 0 3.877613 0 0 -0.134394 -0.294152 0 3.861071 0 +C C86 1 0.62574546 0.77150141 0.97966224 1 0 -0.179118 0 3.628021 0 0 -0.281085 0 3.872557 0 0 -0.277537 0 3.882413 0 0 -0.132852 -0.28309 0 3.865814 0 +C C87 1 0.22849821 0.37425572 0.52033740 1 0 -0.179048 0 3.627962 0 0 -0.281034 0 3.872516 0 0 -0.277486 0 3.882373 0 0 -0.13285 -0.283041 0 3.865773 0 +C C88 1 0.37425394 0.22849839 0.02033761 1 0 -0.179118 0 3.62794 0 0 -0.281099 0 3.872501 0 0 -0.277553 0 3.882358 0 0 -0.132869 -0.283105 0 3.865757 0 +C C89 1 0.77150224 0.62574408 0.47966307 1 0 -0.179169 0 3.627938 0 0 -0.281137 0 3.872482 0 0 -0.27759 0 3.882336 0 0 -0.132882 -0.283143 0 3.86574 0 +N N90 1 0.69284357 0.84988759 0.03401128 1 0 -0.063466 0 3.493599 0 0 0.041938 0 3.725142 0 0 0.021578 0 3.751043 0 0 -0.267872 0.055442 0 3.707086 0 +N N91 1 0.15011300 0.30715686 0.46598870 1 0 -0.063447 0 3.493741 0 0 0.041979 0 3.725234 0 0 0.021617 0 3.751138 0 0 -0.267815 0.055484 0 3.707177 0 +N N92 1 0.30715688 0.15011221 0.96598845 1 0 -0.06341 0 3.493604 0 0 0.042013 0 3.725119 0 0 0.021655 0 3.751021 0 0 -0.2678 0.055517 0 3.707063 0 +N N93 1 0.84988772 0.69284186 0.53401187 1 0 -0.06336 0 3.493503 0 0 0.042042 0 3.725048 0 0 0.021681 0 3.750952 0 0 -0.26783 0.055547 0 3.706991 0 +O O94 1 0.02600774 0.87873966 0.69814591 1 0 -0.649636 0 1.968228 0 0 -0.606463 0 2.213875 0 0 -0.63545 0 2.206654 0 0 -0.341324 -0.585523 0 2.218718 0 +O O95 1 0.12126204 0.97399770 0.80185594 1 0 -0.649658 0 1.968123 0 0 -0.606472 0 2.213738 0 0 -0.635456 0 2.206511 0 0 -0.341368 -0.585532 0 2.218581 0 +O O96 1 0.97399166 0.12126014 0.30185468 1 0 -0.649617 0 1.968197 0 0 -0.606459 0 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O103 1 0.81351440 0.07958055 0.58234202 1 0 -0.634479 0 1.982729 0 0 -0.592418 0 2.227123 0 0 -0.622507 0 2.221241 0 0 -0.338166 -0.571291 0 2.230326 0 +O O104 1 0.07957828 0.81351366 0.08234185 1 0 -0.63443 0 1.982854 0 0 -0.592376 0 2.227232 0 0 -0.622463 0 2.22135 0 0 -0.338134 -0.571249 0 2.230434 0 +O O105 1 0.18648605 0.92041925 0.41765770 1 0 -0.634479 0 1.982731 0 0 -0.592418 0 2.22712 0 0 -0.622504 0 2.221238 0 0 -0.338162 -0.571289 0 2.230323 0 +O O106 1 0.94904267 0.34523255 0.77981405 1 0 -0.655628 0 1.988688 0 0 -0.612286 0 2.228199 0 0 -0.641382 0 2.2216 0 0 -0.354328 -0.591795 0 2.232228 0 +O O107 1 0.65476653 0.05095741 0.72018572 1 0 -0.655642 0 1.988673 0 0 -0.612301 0 2.228197 0 0 -0.641394 0 2.221597 0 0 -0.354334 -0.59181 0 2.232226 0 +O O108 1 0.05095673 0.65476725 0.22018654 1 0 -0.655645 0 1.988565 0 0 -0.612316 0 2.228093 0 0 -0.641411 0 2.221495 0 0 -0.354339 -0.591825 0 2.232121 0 +O O109 1 0.34523391 0.94904239 0.27981325 1 0 -0.655627 0 1.988555 0 0 -0.612298 0 2.228088 0 0 -0.641394 0 2.221489 0 0 -0.354336 -0.591808 0 2.232115 0 +O O110 1 0.80246954 0.95475042 0.88864776 1 0 -0.592843 0 2.149238 0 0 -0.543258 0 2.41978 0 0 -0.575387 0 2.414254 0 0 -0.362296 -0.520267 0 2.422527 0 +O O111 1 0.04524892 0.19753113 0.61135197 1 0 -0.592806 0 2.149242 0 0 -0.543217 0 2.419739 0 0 -0.575347 0 2.41421 0 0 -0.362284 -0.520227 0 2.42249 0 +O O112 1 0.19752986 0.04524938 0.11135209 1 0 -0.59282 0 2.149275 0 0 -0.543228 0 2.419807 0 0 -0.575356 0 2.414279 0 0 -0.362287 -0.520238 0 2.422554 0 +O O113 1 0.95475153 0.80246867 0.38864775 1 0 -0.592829 0 2.149326 0 0 -0.54323 0 2.419855 0 0 -0.575358 0 2.414325 0 0 -0.362274 -0.520241 0 2.422604 0 diff --git a/qmof_database/relaxed_structures/qmof-810dc2c.cif b/qmof_database/relaxed_structures/qmof-810dc2c.cif new file mode 100644 index 0000000000000000000000000000000000000000..3487ca366e6787287251942e2b90ea86941927c0 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-810dc2c.cif @@ -0,0 +1,141 @@ +# generated using pymatgen +data_CdH8C12(NO2)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.84689030 +_cell_length_b 15.53559198 +_cell_length_c 15.53558300 +_cell_angle_alpha 90.00765102 +_cell_angle_beta 89.99996297 +_cell_angle_gamma 90.00004028 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH8C12(NO2)2 +_chemical_formula_sum 'Cd4 H32 C48 N8 O16' +_cell_volume 1652.52762294 +_cell_formula_units_Z 4 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cd Cd0 1 0.75000147 0.26649661 0.73350287 1 1.22778 0 0.764659 0.811257 0 2.176442 0 +Cd Cd1 1 0.25000001 0.73350324 0.26649662 1 1.227821 0 0.764675 0.811251 0 2.176435 0 +Cd Cd2 1 0.00000005 0.76647128 0.76647172 1 1.22786 0 0.764893 0.810986 0 2.177283 0 +Cd Cd3 1 0.49999926 0.23352785 0.23352784 1 1.22787 0 0.764883 0.810985 0 2.17726 0 +H H4 1 0.16639637 0.30275990 0.79420732 1 0.121865 0 0.116877 0.098214 0 1.046975 0 +H H5 1 0.66639636 0.69723993 0.20579220 1 0.121858 0 0.116871 0.098209 0 1.046991 0 +H H6 1 0.41642260 0.70580212 0.80273017 1 0.122056 0 0.116899 0.098275 0 1.046987 0 +H H7 1 0.91642196 0.29419715 0.19726991 1 0.121831 0 0.116901 0.098299 0 1.04695 0 +H H8 1 0.08357949 0.19726994 0.29419781 1 0.12206 0 0.116901 0.098289 0 1.046969 0 +H H9 1 0.58357892 0.80273050 0.70580302 1 0.121829 0 0.116899 0.098273 0 1.046969 0 +H H10 1 0.83360366 0.79420830 0.30276057 1 0.122089 0 0.116882 0.098268 0 1.046991 0 +H H11 1 0.33360512 0.20579158 0.69723954 1 0.122092 0 0.116871 0.098212 0 1.046983 0 +H H12 1 0.38892357 0.29498116 0.92163745 1 0.112595 0 0.112046 0.121758 0 1.002417 0 +H H13 1 0.88892230 0.70501809 0.07836200 1 0.112603 0 0.112049 0.12174 0 1.002456 0 +H H14 1 0.63882712 0.57832339 0.79498777 1 0.112303 0 0.111971 0.121605 0 1.002443 0 +H H15 1 0.13882671 0.42167643 0.20501175 1 0.112308 0 0.11196 0.12161 0 1.002434 0 +H H16 1 0.86117329 0.20501243 0.42167589 1 0.112322 0 0.111962 0.121618 0 1.002434 0 +H H17 1 0.36117293 0.79498810 0.57832421 1 0.112314 0 0.111967 0.121605 0 1.002442 0 +H H18 1 0.61107793 0.92163900 0.29498183 1 0.112606 0 0.112054 0.121741 0 1.002469 0 +H H19 1 0.11107771 0.07836210 0.70501770 1 0.112599 0 0.112062 0.121769 0 1.002436 0 +H H20 1 0.90395500 0.19798505 0.07019842 1 0.123798 0 0.115014 0.132597 0 1.00539 0 +H H21 1 0.40395561 0.80201614 0.92980232 1 0.123779 0 0.114999 0.132575 0 1.005414 0 +H H22 1 0.15385216 0.42977792 0.69796515 1 0.124563 0 0.115054 0.132805 0 1.005716 0 +H H23 1 0.65385181 0.57022191 0.30203437 1 0.124556 0 0.115055 0.132819 0 1.005731 0 +H H24 1 0.34614821 0.30203434 0.57022209 1 0.124558 0 0.115052 0.132814 0 1.005737 0 +H H25 1 0.84614641 0.69796490 0.42977738 1 0.12456 0 0.115037 0.132834 0 1.005706 0 +H H26 1 0.09604789 0.07019788 0.19798437 1 0.123779 0 0.114999 0.132587 0 1.005385 0 +H H27 1 0.59604447 0.92980193 0.80201581 1 0.123787 0 0.115002 0.132585 0 1.005404 0 +H H28 1 0.69895766 0.20814941 0.93764388 1 0.100585 0 0.115634 0.086801 0 1.008303 0 +H H29 1 0.19895514 0.79185043 0.06235498 1 0.100572 0 0.115626 0.086794 0 1.008309 0 +H H30 1 0.94889055 0.56235880 0.70819429 1 0.101212 0 0.115581 0.08656 0 1.008544 0 +H H31 1 0.44889151 0.43764047 0.29180578 1 0.101211 0 0.115584 0.086561 0 1.008546 0 +H H32 1 0.55110996 0.29180576 0.43764122 1 0.101198 0 0.115575 0.086552 0 1.008542 0 +H H33 1 0.05110803 0.70819403 0.56235833 1 0.101209 0 0.115582 0.086543 0 1.008553 0 +H H34 1 0.30104383 0.93764413 0.20814938 1 0.100559 0 0.115618 0.086773 0 1.008328 0 +H H35 1 0.80104195 0.06235509 0.79185074 1 0.100576 0 0.115614 0.086777 0 1.00836 0 +C C36 1 0.11346863 0.27932558 0.85607277 1 0.474907 0 0.043596 0.088516 0 3.934399 0 +C C37 1 0.61347021 0.72067359 0.14392741 1 0.474891 0 0.043585 0.088481 0 3.934345 0 +C C38 1 0.36347006 0.64392263 0.77933909 1 0.4748 0 0.043435 0.088254 0 3.934422 0 +C C39 1 0.86347095 0.35607726 0.22066165 1 0.474799 0 0.043445 0.088251 0 3.934406 0 +C C40 1 0.13653051 0.22066103 0.35607731 1 0.474738 0 0.043431 0.088235 0 3.934494 0 +C C41 1 0.63652999 0.77933879 0.64392286 1 0.474805 0 0.043436 0.088255 0 3.934379 0 +C C42 1 0.88653141 0.85607307 0.27932689 1 0.474912 0 0.043536 0.08832 0 3.934363 0 +C C43 1 0.38653127 0.14392683 0.72067321 1 0.474888 0 0.043625 0.088522 0 3.934454 0 +C C44 1 0.23714516 0.27472734 0.92679074 1 0.013243 0 -0.075789 -0.137212 0 3.934679 0 +C C45 1 0.73714393 0.72527186 0.07320940 1 0.013248 0 -0.075778 -0.137176 0 3.934702 0 +C C46 1 0.48701806 0.57318349 0.77477321 1 0.013218 0 -0.075473 -0.136752 0 3.934612 0 +C C47 1 0.98701614 0.42681708 0.22522750 1 0.013225 0 -0.075469 -0.136774 0 3.934667 0 +C C48 1 0.01298386 0.22522751 0.42681653 1 0.013277 0 -0.075478 -0.136804 0 3.934702 0 +C C49 1 0.51298344 0.77477227 0.57318303 1 0.013223 0 -0.075457 -0.13674 0 3.934621 0 +C C50 1 0.76285634 0.92679164 0.27472864 1 0.01326 0 -0.07577 -0.137117 0 3.934622 0 +C C51 1 0.26285608 0.07320950 0.72527149 1 0.013234 0 -0.075831 -0.137242 0 3.934813 0 +C C52 1 0.16380448 0.24465342 0.00516256 1 -0.064356 0 0.007143 0.025946 0 3.939318 0 +C C53 1 0.66380341 0.75534834 0.99483760 1 -0.064471 0 0.007177 0.026022 0 3.939199 0 +C C54 1 0.41363580 0.49481111 0.74469316 1 -0.063494 0 0.007224 0.025963 0 3.940177 0 +C C55 1 0.91363542 0.50518815 0.25530757 1 -0.063486 0 0.00721 0.025951 0 3.940236 0 +C C56 1 0.08636459 0.25530757 0.50518829 1 -0.063476 0 0.007228 0.025999 0 3.940185 0 +C C57 1 0.58636131 0.74469223 0.49481189 1 -0.063487 0 0.007282 0.02605 0 3.940071 0 +C C58 1 0.83619841 0.00516336 0.24465278 1 -0.064343 0 0.007167 0.025985 0 3.939235 0 +C C59 1 0.33619520 0.99483781 0.75534733 1 -0.064339 0 0.007188 0.026002 0 3.939254 0 +C C60 1 0.96704794 0.22047840 0.00980952 1 0.031309 0 -0.071559 -0.129326 0 3.898652 0 +C C61 1 0.46704842 0.77952281 0.99018927 1 0.031403 0 -0.071594 -0.129372 0 3.898722 0 +C C62 1 0.21693922 0.49015499 0.72049102 1 0.029946 0 -0.071608 -0.129552 0 3.899668 0 +C C63 1 0.71693589 0.50984486 0.27950913 1 0.029943 0 -0.071578 -0.129546 0 3.899642 0 +C C64 1 0.28306412 0.27950911 0.50984500 1 0.029944 0 -0.071575 -0.12954 0 3.899639 0 +C C65 1 0.78306081 0.72049075 0.49015513 1 0.029917 0 -0.071679 -0.129745 0 3.899497 0 +C C66 1 0.03295495 0.00980965 0.22047838 1 0.031304 0 -0.071571 -0.129346 0 3.898679 0 +C C67 1 0.53295311 0.99019013 0.77952246 1 0.031291 0 -0.07159 -0.129365 0 3.898699 0 +C C68 1 0.85296482 0.22606044 0.93586656 1 0.474133 0 0.047884 0.092614 0 3.949172 0 +C C69 1 0.35296519 0.77394073 0.06413290 1 0.474157 0 0.047877 0.092589 0 3.949167 0 +C C70 1 0.10291087 0.56411197 0.72610374 1 0.473223 0 0.04786 0.092819 0 3.94931 0 +C C71 1 0.60291035 0.43588784 0.27389644 1 0.473203 0 0.047867 0.092847 0 3.949332 0 +C C72 1 0.39709112 0.27389642 0.43588794 1 0.473201 0 0.047851 0.092816 0 3.949322 0 +C C73 1 0.89709063 0.72610347 0.56411215 1 0.473204 0 0.04789 0.092931 0 3.949183 0 +C C74 1 0.14703814 0.93586681 0.22605978 1 0.474106 0 0.047854 0.092568 0 3.949217 0 +C C75 1 0.64703629 0.06413237 0.77394039 1 0.474105 0 0.047887 0.092618 0 3.949217 0 +C C76 1 0.29448272 0.23993013 0.08277180 1 1.561233 0 0.192321 0.549465 0 4.232505 0 +C C77 1 0.79448470 0.76006974 0.91722832 1 1.561246 0 0.192261 0.549333 0 4.232313 0 +C C78 1 0.54429944 0.41721801 0.73992213 1 1.561249 0 0.192389 0.550215 0 4.231838 0 +C C79 1 0.04429922 0.58278178 0.26007871 1 1.56126 0 0.19231 0.550088 0 4.232126 0 +C C80 1 0.95570080 0.26007807 0.58278197 1 1.561258 0 0.19234 0.550127 0 4.231969 0 +C C81 1 0.45569767 0.73992120 0.41721939 1 1.561347 0 0.192353 0.550184 0 4.231926 0 +C C82 1 0.70551726 0.08277255 0.23993076 1 1.561249 0 0.192293 0.549418 0 4.232445 0 +C C83 1 0.20551391 0.91722793 0.76007003 1 1.561278 0 0.192245 0.549332 0 4.232351 0 +N N84 1 0.92479605 0.25475918 0.86034764 1 -1.257956 0 -0.331755 -0.246273 0 3.528877 0 +N N85 1 0.42479334 0.74523944 0.13965180 1 -1.257912 0 -0.331695 -0.246184 0 3.528682 0 +N N86 1 0.17477565 0.63964176 0.75477780 1 -1.25759 0 -0.331776 -0.246171 0 3.52864 0 +N N87 1 0.67477797 0.36035872 0.24522300 1 -1.257586 0 -0.331806 -0.246209 0 3.528658 0 +N N88 1 0.32522349 0.24522236 0.36035813 1 -1.257586 0 -0.331765 -0.246138 0 3.528652 0 +N N89 1 0.82522294 0.75477687 0.63964134 1 -1.257581 0 -0.331802 -0.246212 0 3.528608 0 +N N90 1 0.07520691 0.86034858 0.25476046 1 -1.257922 0 -0.33166 -0.2461 0 3.528725 0 +N N91 1 0.57520522 0.13965122 0.74524037 1 -1.257903 0 -0.331706 -0.246207 0 3.528792 0 +O O92 1 0.47745047 0.24567952 0.07293732 1 -1.152826 0 -0.329053 -0.546052 0 2.127891 0 +O O93 1 0.97745242 0.75432105 0.92706275 1 -1.15285 0 -0.32906 -0.54602 0 2.127754 0 +O O94 1 0.72726134 0.42708995 0.74568373 1 -1.152189 0 -0.329304 -0.546592 0 2.128107 0 +O O95 1 0.22726111 0.57290989 0.25431641 1 -1.152184 0 -0.329303 -0.546567 0 2.128156 0 +O O96 1 0.77273891 0.25431578 0.57290944 1 -1.152193 0 -0.329285 -0.546576 0 2.128161 0 +O O97 1 0.27273724 0.74568409 0.42709134 1 -1.152252 0 -0.329312 -0.546625 0 2.128161 0 +O O98 1 0.52254951 0.07293743 0.24567952 1 -1.152823 0 -0.329057 -0.546052 0 2.127902 0 +O O99 1 0.02254619 0.92706300 0.75432068 1 -1.15287 0 -0.329028 -0.545996 0 2.127726 0 +O O100 1 0.21134419 0.23097044 0.15622324 1 -1.152563 0 -0.324755 -0.54261 0 2.238049 0 +O O101 1 0.71134629 0.76903004 0.84377626 1 -1.152691 0 -0.324729 -0.542564 0 2.238042 0 +O O102 1 0.46126023 0.34375254 0.73089150 1 -1.153111 0 -0.324624 -0.542977 0 2.237574 0 +O O103 1 0.96126153 0.65624802 0.26910857 1 -1.153117 0 -0.324563 -0.542894 0 2.237764 0 +O O104 1 0.03873849 0.26910792 0.65624760 1 -1.152924 0 -0.324617 -0.54295 0 2.237676 0 +O O105 1 0.53873541 0.73089187 0.34375324 1 -1.152984 0 -0.324573 -0.542918 0 2.237606 0 +O O106 1 0.78865579 0.15622395 0.23096979 1 -1.152727 0 -0.324737 -0.542594 0 2.238003 0 +O O107 1 0.28865378 0.84377592 0.76902969 1 -1.152542 0 -0.324737 -0.542567 0 2.238034 0 diff --git a/qmof_database/relaxed_structures/qmof-86777db.cif b/qmof_database/relaxed_structures/qmof-86777db.cif new file mode 100644 index 0000000000000000000000000000000000000000..cd8bc178060af384684cba405e96b89963892837 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-86777db.cif @@ -0,0 +1,109 @@ +# generated using pymatgen +data_AlH5C8O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.69641689 +_cell_length_b 12.22204672 +_cell_length_c 17.24954664 +_cell_angle_alpha 90.00006011 +_cell_angle_beta 90.00001439 +_cell_angle_gamma 90.00017644 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AlH5C8O5 +_chemical_formula_sum 'Al4 H20 C32 O20' +_cell_volume 1411.77051629 +_cell_formula_units_Z 4 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Al Al0 1 0.00000000 0.00000000 0.00000000 1 2.504017 0 0.401201 1.650873 0 2.579266 0 +Al Al1 1 0.00000156 0.49999928 0.49999941 1 2.503953 0 0.401125 1.650842 0 2.579391 0 +Al Al2 1 0.50000023 0.00000042 0.00000003 1 2.503941 0 0.401103 1.650912 0 2.579388 0 +Al Al3 1 0.49999881 0.49999969 0.49999944 1 2.503972 0 0.401189 1.650875 0 2.579258 0 +H H4 1 0.07024256 0.67724201 0.30178500 1 0.063035 0 0.10696 0.108525 0 1.013442 0 +H H5 1 0.07011440 0.78613939 0.17739800 1 0.112807 0 0.10882 0.112271 0 1.008277 0 +H H6 1 0.92975450 0.17724211 0.19821460 1 0.058711 0 0.106946 0.108489 0 1.013507 0 +H H7 1 0.92988178 0.28613885 0.32260226 1 0.108595 0 0.108841 0.112289 0 1.008298 0 +H H8 1 0.57024488 0.32275872 0.69821270 1 0.058724 0 0.106942 0.108521 0 1.013492 0 +H H9 1 0.57011917 0.21386216 0.82260144 1 0.108554 0 0.108823 0.112307 0 1.008279 0 +H H10 1 0.42975627 0.82276004 0.80178778 1 0.063019 0 0.106929 0.108471 0 1.013481 0 +H H11 1 0.42988436 0.71386166 0.67740012 1 0.112747 0 0.108826 0.11228 0 1.008266 0 +H H12 1 0.92975804 0.32275738 0.69821388 1 0.063043 0 0.106947 0.1085 0 1.013438 0 +H H13 1 0.92988620 0.21386082 0.82260146 1 0.112876 0 0.108815 0.112286 0 1.00828 0 +H H14 1 0.07024461 0.82275974 0.80178602 1 0.058707 0 0.106949 0.10849 0 1.013507 0 +H H15 1 0.07011733 0.71386217 0.67739952 1 0.108539 0 0.108819 0.112278 0 1.00833 0 +H H16 1 0.42975422 0.67723985 0.30178676 1 0.058758 0 0.106943 0.108503 0 1.013438 0 +H H17 1 0.42987994 0.78613805 0.17739860 1 0.108535 0 0.108827 0.1123 0 1.00833 0 +H H18 1 0.57024283 0.17724180 0.19821284 1 0.063027 0 0.106949 0.108522 0 1.013476 0 +H H19 1 0.57011625 0.28613937 0.32260108 1 0.112881 0 0.108821 0.112291 0 1.008263 0 +H H20 1 0.75000151 0.14272715 0.01900639 1 0.619767 0 0.358543 0.437647 0 0.840104 0 +H H21 1 0.25000133 0.64272516 0.48099434 1 0.619792 0 0.358561 0.437689 0 0.840071 0 +H H22 1 0.24999910 0.85727470 0.98099365 1 0.61979 0 0.358563 0.437692 0 0.840064 0 +H H23 1 0.74999927 0.35727423 0.51900628 1 0.619783 0 0.358549 0.437677 0 0.840074 0 +C C24 1 0.93130908 0.70167560 0.27389215 1 0.016955 0 -0.079519 -0.091164 0 3.970056 0 +C C25 1 0.93134358 0.76128423 0.20523935 1 -0.036263 0 -0.078652 -0.090254 0 3.966557 0 +C C26 1 0.06868214 0.20167758 0.22610747 1 0.016802 0 -0.079439 -0.09105 0 3.969985 0 +C C27 1 0.06864948 0.26128466 0.29476089 1 -0.036267 0 -0.078714 -0.090316 0 3.966773 0 +C C28 1 0.43131231 0.29832327 0.72610617 1 0.016846 0 -0.079488 -0.091179 0 3.969996 0 +C C29 1 0.43134651 0.23871547 0.79476071 1 -0.036179 0 -0.078681 -0.090345 0 3.966636 0 +C C30 1 0.56869169 0.79832233 0.77389371 1 0.016881 0 -0.079467 -0.091096 0 3.970058 0 +C C31 1 0.56865566 0.73871360 0.70524029 1 -0.036078 0 -0.078661 -0.0903 0 3.966558 0 +C C32 1 0.06869301 0.29832297 0.72610673 1 0.016825 0 -0.079526 -0.091179 0 3.970059 0 +C C33 1 0.06865553 0.23871435 0.79476011 1 -0.036209 0 -0.078633 -0.09029 0 3.966584 0 +C C34 1 0.93131846 0.79832263 0.77389199 1 0.016682 0 -0.079489 -0.091063 0 3.969972 0 +C C35 1 0.93134814 0.73871473 0.70523915 1 -0.036067 0 -0.078677 -0.09034 0 3.966761 0 +C C36 1 0.56868978 0.70167612 0.27389271 1 0.016848 0 -0.079474 -0.091107 0 3.96998 0 +C C37 1 0.56865110 0.76128474 0.20523875 1 -0.036181 0 -0.078692 -0.090367 0 3.966752 0 +C C38 1 0.43130742 0.20167706 0.22610517 1 0.016978 0 -0.079476 -0.091186 0 3.970117 0 +C C39 1 0.43134494 0.26128579 0.29475859 1 -0.036326 0 -0.078633 -0.090253 0 3.966577 0 +C C40 1 0.74999696 0.61100414 0.38378717 1 1.573966 0 0.269627 0.643432 0 4.092705 0 +C C41 1 0.75000160 0.67245288 0.30897479 1 -0.049882 0 -0.010974 -0.037935 0 3.961774 0 +C C42 1 0.75000805 0.86127216 0.09958791 1 1.576457 0 0.267752 0.640949 0 4.10058 0 +C C43 1 0.74999443 0.79200067 0.17089178 1 -0.061476 0 -0.009089 -0.035126 0 3.961558 0 +C C44 1 0.24998329 0.11100625 0.11621123 1 1.573901 0 0.269644 0.643487 0 4.092684 0 +C C45 1 0.24999543 0.17245510 0.19102539 1 -0.049848 0 -0.011064 -0.037975 0 3.961781 0 +C C46 1 0.25000499 0.36127306 0.40041357 1 1.576609 0 0.267808 0.641027 0 4.10057 0 +C C47 1 0.24999731 0.29200065 0.32910732 1 -0.061415 0 -0.009135 -0.035215 0 3.961594 0 +C C48 1 0.25000662 0.38899443 0.61621172 1 1.573993 0 0.269642 0.643462 0 4.092735 0 +C C49 1 0.24999900 0.32754570 0.69102525 1 -0.049886 0 -0.010943 -0.03786 0 3.961679 0 +C C50 1 0.24999554 0.13872887 0.90041156 1 1.576349 0 0.267694 0.640887 0 4.100544 0 +C C51 1 0.25000468 0.20799954 0.82910710 1 -0.061497 0 -0.009112 -0.035102 0 3.961554 0 +C C52 1 0.75001432 0.88899559 0.88379056 1 1.573824 0 0.269656 0.643512 0 4.092668 0 +C C53 1 0.75000367 0.82754593 0.80897523 1 -0.049796 0 -0.01098 -0.037978 0 3.961636 0 +C C54 1 0.74999711 0.63872961 0.59958821 1 1.576603 0 0.267726 0.640941 0 4.100535 0 +C C55 1 0.75000330 0.70799629 0.67089388 1 -0.061486 0 -0.0091 -0.035127 0 3.961534 0 +O O56 1 0.91930164 0.88862531 0.07205271 1 -1.259827 0 -0.236712 -0.595805 0 2.351475 0 +O O57 1 0.91926952 0.58760069 0.41315258 1 -1.263455 0 -0.235348 -0.595686 0 2.351171 0 +O O58 1 0.08068766 0.38862515 0.42794705 1 -1.259822 0 -0.236727 -0.59592 0 2.351298 0 +O O59 1 0.08072404 0.08760166 0.08684754 1 -1.263699 0 -0.235336 -0.595685 0 2.351493 0 +O O60 1 0.41931289 0.11137518 0.92794619 1 -1.259693 0 -0.236738 -0.595914 0 2.351163 0 +O O61 1 0.41926735 0.41240062 0.58684632 1 -1.263586 0 -0.235333 -0.595703 0 2.351444 0 +O O62 1 0.58069902 0.61137396 0.57205471 1 -1.259859 0 -0.236705 -0.595796 0 2.351278 0 +O O63 1 0.58073282 0.91240072 0.91315596 1 -1.263325 0 -0.235333 -0.59574 0 2.351146 0 +O O64 1 0.08069598 0.11137735 0.92794501 1 -1.259781 0 -0.236646 -0.595765 0 2.351381 0 +O O65 1 0.08073257 0.41240115 0.58684689 1 -1.263477 0 -0.235362 -0.595714 0 2.351182 0 +O O66 1 0.91930846 0.61137343 0.57205531 1 -1.259859 0 -0.236748 -0.595901 0 2.351226 0 +O O67 1 0.91927507 0.91239855 0.91315366 1 -1.263594 0 -0.235362 -0.595717 0 2.351501 0 +O O68 1 0.58068921 0.88862666 0.07205211 1 -1.259787 0 -0.236731 -0.595939 0 2.351197 0 +O O69 1 0.58073325 0.58759959 0.41315140 1 -1.263489 0 -0.235343 -0.595688 0 2.35132 0 +O O70 1 0.41930606 0.38862543 0.42794649 1 -1.259943 0 -0.236672 -0.595801 0 2.351503 0 +O O71 1 0.41926330 0.08760113 0.08684466 1 -1.263209 0 -0.235338 -0.595758 0 2.351083 0 +O O72 1 0.74999830 0.06598876 0.00516948 1 -1.420698 0 -0.448116 -0.995441 0 2.200392 0 +O O73 1 0.24999664 0.56598843 0.49483294 1 -1.420716 0 -0.448124 -0.995493 0 2.200396 0 +O O74 1 0.25000081 0.93401227 0.99483172 1 -1.42071 0 -0.448128 -0.995488 0 2.200372 0 +O O75 1 0.75000098 0.43401178 0.50516768 1 -1.420702 0 -0.448116 -0.995465 0 2.200373 0 diff --git a/qmof_database/relaxed_structures/qmof-8a385b6.cif b/qmof_database/relaxed_structures/qmof-8a385b6.cif new file mode 100644 index 0000000000000000000000000000000000000000..3c38bb57302d849823e9c43ca4e54baf1028625c --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-8a385b6.cif @@ -0,0 +1,217 @@ +# generated using pymatgen +data_ZnH16C21(NO3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 12.59222452 +_cell_length_b 13.66407441 +_cell_length_c 14.13580158 +_cell_angle_alpha 94.55539631 +_cell_angle_beta 104.88296714 +_cell_angle_gamma 102.21307572 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH16C21(NO3)2 +_chemical_formula_sum 'Zn4 H64 C84 N8 O24' +_cell_volume 2274.27532816 +_cell_formula_units_Z 4 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.19162484 0.34356916 0.58958591 1 1.246251 0 0.698458 0.758813 0 2.401564 0 +Zn Zn1 1 0.80837637 0.65642594 0.41041182 1 1.246201 0 0.698432 0.758748 0 2.401615 0 +Zn Zn2 1 0.72936545 0.22319898 0.94536149 1 1.237265 0 0.692374 0.742522 0 2.398069 0 +Zn Zn3 1 0.27063533 0.77680373 0.05463869 1 1.237499 0 0.692423 0.742569 0 2.398198 0 +H H4 1 0.01520779 0.18823589 0.27810794 1 0.106248 0 0.106015 0.125903 0 0.986649 0 +H H5 1 0.98479685 0.81175170 0.72189660 1 0.105845 0 0.10603 0.125885 0 0.986615 0 +H H6 1 0.88510913 0.35603387 0.26449274 1 0.075259 0 0.099589 0.110208 0 1.030374 0 +H H7 1 0.11488731 0.64394854 0.73551506 1 0.075115 0 0.099578 0.110198 0 1.030356 0 +H H8 1 0.25230791 0.98601187 0.63837263 1 0.136816 0 0.109521 0.136085 0 0.995586 0 +H H9 1 0.74769457 0.01399553 0.36164030 1 0.136797 0 0.109498 0.136044 0 0.995598 0 +H H10 1 0.59254421 0.96877990 0.63804984 1 0.07496 0 0.109316 0.136536 0 1.007579 0 +H H11 1 0.40745210 0.03122131 0.36194770 1 0.075011 0 0.109306 0.13653 0 1.007594 0 +H H12 1 0.50970248 0.25826660 0.67005580 1 0.075664 0 0.104106 0.125087 0 1.033772 0 +H H13 1 0.49029920 0.74173692 0.32994891 1 0.075733 0 0.104093 0.125078 0 1.033863 0 +H H14 1 0.52487437 0.81880809 0.69064940 1 0.085836 0 0.10808 0.080262 0 0.983014 0 +H H15 1 0.47512340 0.18119454 0.30934152 1 0.085698 0 0.10815 0.080432 0 0.983008 0 +H H16 1 0.48809400 0.80946962 0.55921174 1 0.085395 0 0.110341 0.087296 0 0.969435 0 +H H17 1 0.51188928 0.19053164 0.44077965 1 0.085315 0 0.110343 0.087328 0 0.969463 0 +H H18 1 0.22101471 0.71948059 0.57225307 1 0.119398 0 0.112946 0.125461 0 1.018568 0 +H H19 1 0.77897587 0.28051541 0.42774766 1 0.119501 0 0.112963 0.125521 0 1.018698 0 +H H20 1 0.12346022 0.53832336 0.55596855 1 0.166184 0 0.121001 0.107654 0 1.032754 0 +H H21 1 0.87653591 0.46166881 0.44403196 1 0.166199 0 0.12101 0.107601 0 1.032925 0 +H H22 1 0.42901918 0.45616837 0.64921836 1 0.126037 0 0.123159 0.102029 0 0.99295 0 +H H23 1 0.57098673 0.54383810 0.35078406 1 0.126173 0 0.123156 0.102026 0 0.992898 0 +H H24 1 0.54007214 0.63377963 0.65974184 1 0.077764 0 0.116465 0.13086 0 0.971976 0 +H H25 1 0.45992204 0.36622619 0.34025897 1 0.077705 0 0.116432 0.130693 0 0.971895 0 +H H26 1 0.71325629 0.30391199 0.73915313 1 0.113034 0 0.107273 0.088306 0 1.020664 0 +H H27 1 0.28674715 0.69609366 0.26084224 1 0.112985 0 0.107319 0.088451 0 1.020564 0 +H H28 1 0.65853508 0.29059551 0.60786155 1 0.059688 0 0.108013 0.083999 0 0.973424 0 +H H29 1 0.34146406 0.70940334 0.39213091 1 0.05977 0 0.108048 0.084032 0 0.973358 0 +H H30 1 0.87840426 0.44193843 0.72268760 1 0.104027 0 0.120056 0.13818 0 0.96518 0 +H H31 1 0.12159802 0.55805961 0.27730350 1 0.104455 0 0.120001 0.13812 0 0.965393 0 +H H32 1 0.07124838 0.47046207 0.69916372 1 0.120118 0 0.121967 0.08749 0 1.004866 0 +H H33 1 0.92875368 0.52953521 0.30082728 1 0.120023 0 0.121914 0.087394 0 1.005055 0 +H H34 1 0.01636226 0.17153792 0.57830455 1 0.137137 0 0.125439 0.107117 0 0.986123 0 +H H35 1 0.98363633 0.82845422 0.42169659 1 0.137318 0 0.125401 0.107044 0 0.98601 0 +H H36 1 0.81760229 0.13133767 0.59203166 1 0.128825 0 0.114426 0.127933 0 0.995115 0 +H H37 1 0.18239793 0.86865970 0.40796524 1 0.128957 0 0.11448 0.128017 0 0.995011 0 +H H38 1 0.66409976 0.57963540 0.87445567 1 0.087251 0 0.104654 0.127313 0 1.004826 0 +H H39 1 0.33590424 0.42036732 0.12554746 1 0.087298 0 0.104674 0.127355 0 1.004866 0 +H H40 1 0.32257927 0.59717729 0.87096877 1 0.113829 0 0.109874 0.146727 0 1.029185 0 +H H41 1 0.67742247 0.40282841 0.12902829 1 0.113659 0 0.109897 0.146776 0 1.029198 0 +H H42 1 0.41491542 0.31022185 0.87147088 1 0.059223 0 0.103582 0.122713 0 1.028977 0 +H H43 1 0.58508431 0.68978316 0.12853059 1 0.059159 0 0.103613 0.122752 0 1.028944 0 +H H44 1 0.42788549 0.75004592 0.94532864 1 0.115094 0 0.111308 0.097233 0 1.011166 0 +H H45 1 0.57212247 0.24995986 0.05468063 1 0.115035 0 0.111216 0.097093 0 1.011151 0 +H H46 1 0.38505363 0.74725330 0.81524551 1 0.08661 0 0.106609 0.085727 0 0.983024 0 +H H47 1 0.61494465 0.25275029 0.18476188 1 0.086782 0 0.10661 0.085687 0 0.982917 0 +H H48 1 0.68905964 0.84375992 0.94798870 1 0.122679 0 0.113211 0.125068 0 1.005093 0 +H H49 1 0.31094315 0.15624347 0.05200708 1 0.12237 0 0.113249 0.125148 0 1.005305 0 +H H50 1 0.78849209 0.02799519 0.97749891 1 0.143611 0 0.122216 0.104555 0 1.006197 0 +H H51 1 0.21151393 0.97201041 0.02249358 1 0.143613 0 0.122183 0.104512 0 1.006374 0 +H H52 1 0.48782307 0.11015694 0.86389837 1 0.127439 0 0.12293 0.101847 0 0.994684 0 +H H53 1 0.51217818 0.88984423 0.13609972 1 0.127531 0 0.122861 0.101732 0 0.994335 0 +H H54 1 0.37421419 0.93173811 0.84174149 1 0.130554 0 0.117785 0.136995 0 0.970596 0 +H H55 1 0.62579236 0.06826844 0.15826676 1 0.130559 0 0.117726 0.136975 0 0.970303 0 +H H56 1 0.27400146 0.28832671 0.94236662 1 0.07018 0 0.107743 0.084282 0 0.980222 0 +H H57 1 0.72599794 0.71167979 0.05763273 1 0.070307 0 0.10775 0.084279 0 0.98028 0 +H H58 1 0.21569235 0.25768809 0.81080836 1 0.103457 0 0.106774 0.090311 0 1.026506 0 +H H59 1 0.78430965 0.74231310 0.18919205 1 0.103485 0 0.106771 0.090332 0 1.026506 0 +H H60 1 0.11787054 0.43240000 0.97005652 1 0.117518 0 0.115895 0.136307 0 1.001909 0 +H H61 1 0.88213555 0.56759593 0.02995029 1 0.117602 0 0.115919 0.136353 0 1.001904 0 +H H62 1 0.91762934 0.39203968 0.98208907 1 0.132562 0 0.121994 0.09937 0 0.997258 0 +H H63 1 0.08238073 0.60796235 0.01792407 1 0.132586 0 0.122014 0.099388 0 0.997258 0 +H H64 1 0.85096107 0.10285032 0.83300298 1 0.08572 0 0.120451 0.085036 0 0.988616 0 +H H65 1 0.14903120 0.89715696 0.16699318 1 0.085703 0 0.120405 0.084972 0 0.988628 0 +H H66 1 0.04578823 0.13144751 0.81166118 1 0.114888 0 0.120446 0.139563 0 0.968975 0 +H H67 1 0.95419996 0.86855896 0.18832681 1 0.114421 0 0.120399 0.139512 0 0.968987 0 +C C68 1 0.05174272 0.31153637 0.40253986 1 1.567995 0 0.184537 0.591706 0 4.242946 0 +C C69 1 0.94825560 0.68844897 0.59746152 1 1.567449 0 0.184526 0.591526 0 4.242702 0 +C C70 1 0.99079019 0.25615862 0.30157943 1 -0.057237 0 -0.08435 -0.164999 0 3.900225 0 +C C71 1 0.00920612 0.74382520 0.69841993 1 -0.055965 0 -0.084391 -0.164922 0 3.900309 0 +C C72 1 0.90904419 0.28812546 0.24028258 1 -0.081389 0 -0.094559 -0.186504 0 3.932178 0 +C C73 1 0.09094931 0.71185987 0.75971473 1 -0.081614 0 -0.094553 -0.186584 0 3.932201 0 +C C74 1 0.85088665 0.23732236 0.13756188 1 1.557369 0 0.186231 0.595363 0 4.240005 0 +C C75 1 0.14910739 0.76266224 0.86243766 1 1.553752 0 0.186312 0.595474 0 4.239875 0 +C C76 1 0.28845272 0.18904497 0.65594500 1 1.576336 0 0.199647 0.572882 0 4.201565 0 +C C77 1 0.71154727 0.81095858 0.34406070 1 1.57704 0 0.199632 0.572885 0 4.201643 0 +C C78 1 0.37365033 0.12743791 0.65256480 1 0.034138 0 -0.017029 0.024192 0 4.006627 0 +C C79 1 0.62634822 0.87256422 0.34744682 1 0.033898 0 -0.017009 0.024223 0 4.006764 0 +C C80 1 0.33918120 0.02247287 0.64171861 1 -0.034873 0 -0.10915 -0.250617 0 3.978634 0 +C C81 1 0.66081746 0.97752921 0.35828949 1 -0.03479 0 -0.109219 -0.250638 0 3.97873 0 +C C82 1 0.41769158 0.96493606 0.63575113 1 0.386585 0 0.076916 0.268509 0 4.116334 0 +C C83 1 0.58230420 0.03506452 0.36425615 1 0.386556 0 0.076937 0.268473 0 4.11648 0 +C C84 1 0.52961130 0.01131891 0.64234906 1 0.067866 0 -0.125672 -0.343963 0 3.993445 0 +C C85 1 0.47038550 0.98868462 0.35765299 1 0.067512 0 -0.125655 -0.343896 0 3.99341 0 +C C86 1 0.56293212 0.11747484 0.65538389 1 0.344687 0 0.076317 0.273492 0 4.106015 0 +C C87 1 0.43707000 0.88253019 0.34462031 1 0.344694 0 0.076359 0.273501 0 4.106043 0 +C C88 1 0.48586334 0.17614566 0.65932068 1 0.001929 0 -0.121335 -0.277719 0 4.014721 0 +C C89 1 0.51413316 0.82385716 0.34068409 1 0.001932 0 -0.121318 -0.277732 0 4.014975 0 +C C90 1 0.45285301 0.79922811 0.62291403 1 0.392073 0 -0.05375 -0.017744 0 3.911885 0 +C C91 1 0.54714128 0.20077766 0.37708326 1 0.392102 0 -0.053806 -0.018003 0 3.912059 0 +C C92 1 0.38907540 0.69133731 0.61484061 1 0.026035 0 0.007277 0.12199 0 3.962235 0 +C C93 1 0.61091688 0.30866474 0.38516020 1 0.025904 0 0.007215 0.12185 0 3.962421 0 +C C94 1 0.27072542 0.66351813 0.58752152 1 -0.136405 0 -0.084779 -0.177495 0 3.937579 0 +C C95 1 0.72927335 0.33647175 0.41248024 1 -0.136613 0 -0.084797 -0.177569 0 3.937126 0 +C C96 1 0.21558088 0.56251981 0.58010459 1 0.524784 0 0.054918 0.100982 0 3.914107 0 +C C97 1 0.78442576 0.43748366 0.41989996 1 0.524724 0 0.054938 0.101066 0 3.913502 0 +C C98 1 0.38720616 0.51693253 0.62981508 1 0.471171 0 0.049395 0.097933 0 3.939863 0 +C C99 1 0.61279875 0.48306491 0.37019010 1 0.471507 0 0.049318 0.097797 0 3.940062 0 +C C100 1 0.44780586 0.61574673 0.63563769 1 0.006772 0 -0.080568 -0.181019 0 3.957877 0 +C C101 1 0.55220045 0.38425823 0.36436474 1 0.006781 0 -0.080425 -0.180599 0 3.95797 0 +C C102 1 0.71406091 0.26316741 0.66883445 1 0.414957 0 -0.055963 -0.025873 0 3.891124 0 +C C103 1 0.28593690 0.73682996 0.33116042 1 0.414903 0 -0.055996 -0.025983 0 3.890849 0 +C C104 1 0.83186957 0.28372828 0.65817485 1 -0.029383 0 0.011961 0.131945 0 3.957058 0 +C C105 1 0.16813103 0.71627063 0.34182365 1 -0.029237 0 0.011953 0.132036 0 3.957306 0 +C C106 1 0.90469529 0.37998594 0.68898766 1 0.002865 0 -0.076115 -0.171632 0 3.911453 0 +C C107 1 0.09531238 0.62001052 0.31100259 1 0.002212 0 -0.076056 -0.171705 0 3.911167 0 +C C108 1 0.01277262 0.39622761 0.67675487 1 0.467082 0 0.059231 0.115463 0 3.931415 0 +C C109 1 0.98722138 0.60376224 0.32324071 1 0.467438 0 0.059276 0.115679 0 3.930942 0 +C C110 1 0.98081315 0.22907315 0.60790571 1 0.477092 0 0.05212 0.102317 0 3.931163 0 +C C111 1 0.01919169 0.77091739 0.39209339 1 0.47718 0 0.052103 0.102451 0 3.931456 0 +C C112 1 0.87145183 0.20737740 0.61647126 1 -0.015665 0 -0.083305 -0.179229 0 3.956083 0 +C C113 1 0.12854430 0.79261393 0.38352282 1 -0.0158 0 -0.083366 -0.179374 0 3.956515 0 +C C114 1 0.63561359 0.38009622 0.88326851 1 1.545264 0 0.200049 0.570993 0 4.19459 0 +C C115 1 0.36438958 0.61990651 0.11673441 1 1.545833 0 0.199966 0.570916 0 4.194406 0 +C C116 1 0.54667419 0.43942231 0.87326081 1 -0.057216 0 -0.020246 0.013319 0 4.016005 0 +C C117 1 0.45332805 0.56057963 0.12673899 1 -0.057101 0 -0.020144 0.013573 0 4.016087 0 +C C118 1 0.57741614 0.54324476 0.87182612 1 -0.002114 0 -0.114077 -0.255276 0 3.995281 0 +C C119 1 0.42258588 0.45675643 0.12817359 1 -0.002198 0 -0.114151 -0.255469 0 3.995453 0 +C C120 1 0.49681345 0.60000895 0.87067175 1 0.442281 0 0.075939 0.268322 0 4.107605 0 +C C121 1 0.50319106 0.39999220 0.12932788 1 0.442235 0 0.075993 0.268471 0 4.107488 0 +C C122 1 0.38627189 0.55448089 0.86931739 1 0.023419 0 -0.11983 -0.327406 0 3.935589 0 +C C123 1 0.61373076 0.44552172 0.13067619 1 0.02369 0 -0.119946 -0.327676 0 3.935745 0 +C C124 1 0.35697215 0.44944160 0.86924563 1 0.40412 0 0.08102 0.280563 0 4.073026 0 +C C125 1 0.64302689 0.55056033 0.13075053 1 0.403899 0 0.081033 0.280713 0 4.073046 0 +C C126 1 0.43581815 0.39137229 0.87102237 1 0.06951 0 -0.115024 -0.256882 0 3.991284 0 +C C127 1 0.56418209 0.60863116 0.12897560 1 0.069672 0 -0.115069 -0.257021 0 3.991312 0 +C C128 1 0.45963496 0.76454386 0.88058088 1 0.396842 0 -0.060778 -0.031063 0 3.896822 0 +C C129 1 0.54036634 0.23546117 0.11942311 1 0.396785 0 -0.060642 -0.030705 0 3.896405 0 +C C130 1 0.52316174 0.87278549 0.89333890 1 0.00383 0 0.014681 0.137214 0 3.951394 0 +C C131 1 0.47684272 0.12721872 0.10666302 1 0.003845 0 0.014676 0.137121 0 3.951379 0 +C C132 1 0.64132146 0.90080256 0.93006809 1 -0.088247 0 -0.086314 -0.180487 0 3.947758 0 +C C133 1 0.35867910 0.09920767 0.06992823 1 -0.088021 0 -0.086339 -0.180553 0 3.947404 0 +C C134 1 0.69741771 0.00200970 0.94387104 1 0.485175 0 0.046213 0.091399 0 3.951715 0 +C C135 1 0.30257669 0.99798995 0.05612097 1 0.485281 0 0.046265 0.091514 0 3.951279 0 +C C136 1 0.52830907 0.04870362 0.88363213 1 0.452704 0 0.050322 0.097676 0 3.935361 0 +C C137 1 0.47169037 0.95130591 0.11636670 1 0.452789 0 0.050417 0.097918 0 3.935353 0 +C C138 1 0.46614274 0.94916449 0.87073468 1 -0.029397 0 -0.079855 -0.176945 0 3.933577 0 +C C139 1 0.53384915 0.05083604 0.12926523 1 -0.029652 0 -0.079814 -0.177071 0 3.933945 0 +C C140 1 0.21445830 0.30556448 0.87696266 1 0.429872 0 -0.057739 -0.03483 0 3.891378 0 +C C141 1 0.78554009 0.69443822 0.12303480 1 0.429457 0 -0.057789 -0.034863 0 3.891498 0 +C C142 1 0.09741685 0.28465320 0.88958479 1 -0.023993 0 0.01704 0.145608 0 3.938306 0 +C C143 1 0.90258112 0.71535103 0.11041335 1 -0.023734 0 0.017079 0.145656 0 3.938283 0 +C C144 1 0.06093140 0.35848797 0.93881101 1 0.018337 0 -0.077521 -0.171747 0 3.912615 0 +C C145 1 0.93907068 0.64151099 0.06119282 1 0.018311 0 -0.077603 -0.171884 0 3.912611 0 +C C146 1 0.95104989 0.33668576 0.94645988 1 0.443935 0 0.053553 0.107086 0 3.922163 0 +C C147 1 0.04895643 0.66331700 0.05354809 1 0.444042 0 0.053554 0.107034 0 3.922028 0 +C C148 1 0.91303669 0.17444377 0.86308526 1 0.541368 0 0.050988 0.099599 0 3.962519 0 +C C149 1 0.08696162 0.82556117 0.13690876 1 0.541449 0 0.051089 0.099708 0 3.962247 0 +C C150 1 0.02160552 0.19064406 0.85184322 1 -0.06992 0 -0.076881 -0.178418 0 3.928029 0 +C C151 1 0.97839195 0.80936088 0.14815129 1 -0.069544 0 -0.076865 -0.178415 0 3.927905 0 +N N152 1 0.27294330 0.49052441 0.60158537 1 -1.263957 0 -0.334611 -0.233754 0 3.583197 0 +N N153 1 0.72706080 0.50947827 0.39841425 1 -1.264124 0 -0.334629 -0.233727 0 3.583222 0 +N N154 1 0.05059132 0.32217659 0.63739885 1 -1.268422 0 -0.333042 -0.238853 0 3.600337 0 +N N155 1 0.94940661 0.67782158 0.36259892 1 -1.268862 0 -0.332981 -0.238948 0 3.600577 0 +N N156 1 0.64212297 0.07502607 0.92015459 1 -1.263986 0 -0.333629 -0.239596 0 3.58698 0 +N N157 1 0.35787814 0.92497431 0.07984130 1 -1.26397 0 -0.333668 -0.239676 0 3.586839 0 +N N158 1 0.87764200 0.24626093 0.90878309 1 -1.270836 0 -0.333216 -0.236663 0 3.609436 0 +N N159 1 0.12236410 0.75374327 0.09121924 1 -1.27122 0 -0.333288 -0.236611 0 3.609248 0 +O O160 1 0.12840521 0.27050627 0.45299467 1 -1.157865 0 -0.350239 -0.561568 0 2.237801 0 +O O161 1 0.87159670 0.72948668 0.54701302 1 -1.158159 0 -0.350195 -0.561441 0 2.237522 0 +O O162 1 0.02847715 0.39068228 0.43382435 1 -1.184735 0 -0.326807 -0.56653 0 2.138604 0 +O O163 1 0.97152845 0.60930525 0.56617618 1 -1.184252 0 -0.326789 -0.566443 0 2.138503 0 +O O164 1 0.78351005 0.28676031 0.08574284 1 -1.168622 0 -0.344627 -0.571234 0 2.295644 0 +O O165 1 0.21649140 0.71323723 0.91426713 1 -1.165508 0 -0.344623 -0.571284 0 2.295872 0 +O O166 1 0.86764881 0.15593391 0.10478963 1 -1.181072 0 -0.33962 -0.57097 0 2.095913 0 +O O167 1 0.13235775 0.84405659 0.89520778 1 -1.180806 0 -0.339706 -0.571026 0 2.095644 0 +O O168 1 0.31879897 0.28220315 0.64060485 1 -1.178717 0 -0.343091 -0.563228 0 2.334109 0 +O O169 1 0.68120455 0.71780111 0.35940037 1 -1.179197 0 -0.343102 -0.563236 0 2.334099 0 +O O170 1 0.19669280 0.14986180 0.67185023 1 -1.180237 0 -0.333094 -0.565161 0 2.11096 0 +O O171 1 0.80330845 0.85014021 0.32815428 1 -1.180202 0 -0.333072 -0.56515 0 2.110941 0 +O O172 1 0.60248678 0.28529041 0.89368588 1 -1.181002 0 -0.341364 -0.564181 0 2.339412 0 +O O173 1 0.39750889 0.71471157 0.10631225 1 -1.181049 0 -0.341314 -0.564128 0 2.339296 0 +O O174 1 0.73421886 0.42111353 0.88277050 1 -1.183656 0 -0.332461 -0.56674 0 2.112653 0 +O O175 1 0.26578528 0.57888998 0.11723484 1 -1.184126 0 -0.332456 -0.5668 0 2.112678 0 +O O176 1 0.37650276 0.86213204 0.62520134 1 -1.082152 0 -0.177455 -0.199982 0 2.579409 0 +O O177 1 0.62348985 0.13786852 0.37480159 1 -1.081855 0 -0.177395 -0.199852 0 2.579344 0 +O O178 1 0.67524678 0.15623988 0.66418949 1 -1.098668 0 -0.181331 -0.206626 0 2.571951 0 +O O179 1 0.32475665 0.84376054 0.33581124 1 -1.098585 0 -0.181421 -0.206733 0 2.571793 0 +O O180 1 0.53530693 0.70222371 0.87167528 1 -1.093947 0 -0.184828 -0.217702 0 2.576096 0 +O O181 1 0.46469701 0.29778123 0.12832372 1 -1.094009 0 -0.184855 -0.217797 0 2.576289 0 +O O182 1 0.24703650 0.41073512 0.86862396 1 -1.079164 0 -0.178125 -0.200674 0 2.551243 0 +O O183 1 0.75296342 0.58926374 0.13137012 1 -1.079127 0 -0.178051 -0.200675 0 2.55118 0 diff --git a/qmof_database/relaxed_structures/qmof-8c0a960.cif b/qmof_database/relaxed_structures/qmof-8c0a960.cif new file mode 100644 index 0000000000000000000000000000000000000000..5aa239109ac3c003017fd2752250d15ce40f1850 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-8c0a960.cif @@ -0,0 +1,115 @@ +# generated using pymatgen +data_LaH16C9O8 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.95040007 +_cell_length_b 9.83979717 +_cell_length_c 10.35220480 +_cell_angle_alpha 68.65885744 +_cell_angle_beta 78.19138540 +_cell_angle_gamma 58.70068440 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural LaH16C9O8 +_chemical_formula_sum 'La2 H32 C18 O16' +_cell_volume 725.47552986 +_cell_formula_units_Z 2 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +La La0 1 0.77456936 0.95960845 0.00488123 1 0 2.08841 0 1.710672 0 0 1.961372 0 2.213874 0 0 2.064984 0 2.116648 0 0 1.363696 1.883642 0 2.282141 0 +La La1 1 0.22542133 0.04037634 0.99512448 1 0 2.088438 0 1.710497 0 0 1.961382 0 2.213716 0 0 2.064987 0 2.116514 0 0 1.363599 1.883641 0 2.282006 0 +H H2 1 0.69877604 0.84943995 0.59835669 1 0 0.103849 0 0.928153 0 0 0.120026 0 0.985104 0 0 0.122349 0 0.983751 0 0 0.10037 0.118239 0 0.986518 0 +H H3 1 0.30119306 0.15054821 0.40165939 1 0 0.103884 0 0.927987 0 0 0.119996 0 0.985011 0 0 0.122357 0 0.983618 0 0 0.100399 0.118211 0 0.986419 0 +H H4 1 0.49353790 0.02679281 0.60931752 1 0 0.11056 0 0.929001 0 0 0.127263 0 0.987431 0 0 0.129104 0 0.986769 0 0 0.108033 0.126171 0 0.988075 0 +H H5 1 0.50643914 0.97322204 0.39068253 1 0 0.110507 0 0.929202 0 0 0.127226 0 0.987598 0 0 0.129066 0 0.986948 0 0 0.108013 0.126134 0 0.988243 0 +H H6 1 0.36531178 0.85013054 0.75209469 1 0 0.069736 0 0.955593 0 0 0.085529 0 1.021465 0 0 0.085898 0 1.023053 0 0 0.099234 0.085232 0 1.020363 0 +H H7 1 0.63470197 0.14986190 0.24793152 1 0 0.069742 0 0.955494 0 0 0.08555 0 1.02139 0 0 0.085913 0 1.022976 0 0 0.099276 0.085255 0 1.020286 0 +H H8 1 0.44542278 0.81128177 0.59239173 1 0 0.058295 0 0.944597 0 0 0.077709 0 1.004737 0 0 0.078208 0 1.005184 0 0 0.089799 0.077248 0 1.004502 0 +H H9 1 0.55454476 0.18872172 0.40763379 1 0 0.05819 0 0.944565 0 0 0.07772 0 1.004635 0 0 0.07822 0 1.005067 0 0 0.089751 0.077252 0 1.004423 0 +H H10 1 0.71787368 0.55418853 0.71221274 1 0 0.057343 0 0.922641 0 0 0.080901 0 0.973416 0 0 0.081335 0 0.974206 0 0 0.08909 0.080388 0 0.973152 0 +H H11 1 0.28213450 0.44582205 0.28779343 1 0 0.057211 0 0.922625 0 0 0.08075 0 0.973465 0 0 0.081182 0 0.974254 0 0 0.089036 0.080235 0 0.973207 0 +H H12 1 0.62601995 0.59521065 0.87178347 1 0 0.066664 0 0.943266 0 0 0.085442 0 1.004352 0 0 0.086722 0 1.004194 0 0 0.094206 0.084528 0 1.004417 0 +H H13 1 0.37398006 0.40477384 0.12822016 1 0 0.066582 0 0.943241 0 0 0.085359 0 1.004368 0 0 0.08664 0 1.004208 0 0 0.094151 0.084445 0 1.004433 0 +H H14 1 0.36902690 0.57548337 0.84519527 1 0 0.122892 0 0.917083 0 0 0.13908 0 0.974144 0 0 0.14208 0 0.972173 0 0 0.111668 0.136765 0 0.9759 0 +H H15 1 0.63095541 0.42450272 0.15484206 1 0 0.122976 0 0.917065 0 0 0.139125 0 0.974128 0 0 0.14212 0 0.972162 0 0 0.11169 0.136839 0 0.975845 0 +H H16 1 0.45066118 0.53900445 0.68382772 1 0 0.101713 0 0.915493 0 0 0.119037 0 0.967642 0 0 0.12126 0 0.966573 0 0 0.100907 0.117364 0 0.968444 0 +H H17 1 0.54935340 0.46099545 0.31616290 1 0 0.10171 0 0.915584 0 0 0.11904 0 0.967698 0 0 0.121242 0 0.966652 0 0 0.100912 0.117361 0 0.968502 0 +H H18 1 0.18839761 0.84244690 0.35306339 1 0 0.109317 0 0.950393 0 0 0.119865 0 1.014989 0 0 0.122371 0 1.014313 0 0 0.102871 0.118144 0 1.015432 0 +H H19 1 0.81160635 0.15758071 0.64692778 1 0 0.109314 0 0.950448 0 0 0.119711 0 1.01516 0 0 0.122211 0 1.014486 0 0 0.102769 0.117994 0 1.015606 0 +H H20 1 0.06901566 0.74394200 0.46801320 1 0 0.100978 0 0.915763 0 0 0.117325 0 0.969033 0 0 0.119723 0 0.967567 0 0 0.098445 0.115509 0 0.970467 0 +H H21 1 0.93097996 0.25606497 0.53198811 1 0 0.100943 0 0.915851 0 0 0.117282 0 0.969065 0 0 0.119676 0 0.967598 0 0 0.098448 0.115466 0 0.970499 0 +H H22 1 0.93059527 0.12339593 0.35605200 1 0 0.077412 0 0.922226 0 0 0.097203 0 0.978402 0 0 0.098602 0 0.978155 0 0 0.096904 0.096096 0 0.978807 0 +H H23 1 0.06939222 0.87662348 0.64394318 1 0 0.077428 0 0.922259 0 0 0.097256 0 0.97843 0 0 0.098651 0 0.978183 0 0 0.09697 0.096149 0 0.978835 0 +H H24 1 0.82408698 0.01984761 0.48064075 1 0 0.057939 0 0.957728 0 0 0.075715 0 1.02247 0 0 0.076073 0 1.023473 0 0 0.088515 0.075427 0 1.021807 0 +H H25 1 0.17591004 0.98017240 0.51934234 1 0 0.057928 0 0.957758 0 0 0.07575 0 1.022494 0 0 0.076098 0 1.02351 0 0 0.08859 0.075465 0 1.021826 0 +H H26 1 0.79055895 0.69935070 0.25053622 1 0 0.425751 0 0.863294 0 0 0.403778 0 0.911763 0 0 0.413813 0 0.89697 0 0 0.307616 0.396532 0 0.922482 0 +H H27 1 0.20944198 0.30064705 0.74945498 1 0 0.425945 0 0.863187 0 0 0.404034 0 0.911448 0 0 0.414079 0 0.896643 0 0 0.307719 0.396786 0 0.922165 0 +H H28 1 0.63644008 0.71161989 0.18513526 1 0 0.430377 0 0.874473 0 0 0.400631 0 0.936032 0 0 0.411962 0 0.919798 0 0 0.297076 0.392491 0 0.947689 0 +H H29 1 0.36356279 0.28837894 0.81485242 1 0 0.4303 0 0.874574 0 0 0.4006 0 0.936064 0 0 0.411934 0 0.919824 0 0 0.297023 0.392459 0 0.947721 0 +H H30 1 0.17040919 0.67899877 0.02922389 1 0 0.433355 0 0.875226 0 0 0.398101 0 0.946915 0 0 0.410006 0 0.929756 0 0 0.298931 0.389564 0 0.959205 0 +H H31 1 0.82959618 0.32098917 0.97077496 1 0 0.433341 0 0.875261 0 0 0.398095 0 0.94694 0 0 0.409998 0 0.929784 0 0 0.298934 0.389556 0 0.959233 0 +H H32 1 0.05535772 0.58527487 0.07920216 1 0 0.435864 0 0.817425 0 0 0.41963 0 0.870543 0 0 0.428248 0 0.85817 0 0 0.328847 0.413344 0 0.877412 0 +H H33 1 0.94463082 0.41472700 0.92079118 1 0 0.435893 0 0.817336 0 0 0.419668 0 0.870434 0 0 0.428287 0 0.858097 0 0 0.328863 0.413381 0 0.877305 0 +C C34 1 0.63530022 0.89721400 0.79304011 1 0 0.729266 0 3.821017 0 0 0.689591 0 4.118013 0 0 0.724766 0 4.111889 0 0 0.219664 0.665436 0 4.120295 0 +C C35 1 0.36472633 0.10278587 0.20695767 1 0 0.728774 0 3.821642 0 0 0.689248 0 4.118424 0 0 0.724424 0 4.112315 0 0 0.219616 0.665092 0 4.120703 0 +C C36 1 0.58209001 0.89502524 0.66461677 1 0 -0.272927 0 3.682295 0 0 -0.314481 0 3.937966 0 0 -0.319661 0 3.944855 0 0 -0.160664 -0.311092 0 3.933349 0 +C C37 1 0.41789203 0.10498490 0.33539489 1 0 -0.272702 0 3.682218 0 0 -0.314262 0 3.93792 0 0 -0.319489 0 3.944817 0 0 -0.160564 -0.310871 0 3.933309 0 +C C38 1 0.48624972 0.79614750 0.69231876 1 0 -0.083187 0 3.699602 0 0 -0.125071 0 3.964875 0 0 -0.125504 0 3.979713 0 0 -0.161531 -0.124483 0 3.954442 0 +C C39 1 0.51375431 0.20383616 0.30769916 1 0 -0.083025 0 3.699131 0 0 -0.125041 0 3.964591 0 0 -0.125448 0 3.979414 0 0 -0.161505 -0.124468 0 3.954177 0 +C C40 1 0.59349451 0.61056741 0.76873673 1 0 -0.080759 0 3.694895 0 0 -0.122731 0 3.956866 0 0 -0.123077 0 3.970748 0 0 -0.164618 -0.122301 0 3.947038 0 +C C41 1 0.40650304 0.38940990 0.23127357 1 0 -0.080431 0 3.694687 0 0 -0.122462 0 3.956774 0 0 -0.122814 0 3.970638 0 0 -0.164514 -0.122038 0 3.946952 0 +C C42 1 0.49059829 0.52041804 0.78521385 1 0 -0.267162 0 3.675996 0 0 -0.30367 0 3.929417 0 0 -0.30891 0 3.93635 0 0 -0.160602 -0.300306 0 3.924953 0 +C C43 1 0.50937675 0.47956989 0.21479960 1 0 -0.267419 0 3.676368 0 0 -0.303791 0 3.929708 0 0 -0.309006 0 3.93664 0 0 -0.160643 -0.300422 0 3.925203 0 +C C44 1 0.58611786 0.33527786 0.85991250 1 0 0.711429 0 3.806854 0 0 0.662548 0 4.109254 0 0 0.696036 0 4.104515 0 0 0.218203 0.639796 0 4.111438 0 +C C45 1 0.41387849 0.66471170 0.14009083 1 0 0.711562 0 3.806659 0 0 0.662628 0 4.109064 0 0 0.696113 0 4.104322 0 0 0.218243 0.639866 0 4.111256 0 +C C46 1 0.96559435 0.88653188 0.26421021 1 0 0.726646 0 3.828407 0 0 0.683921 0 4.130176 0 0 0.718809 0 4.123867 0 0 0.220832 0.6598 0 4.133644 0 +C C47 1 0.03440629 0.11347088 0.73578124 1 0 0.726978 0 3.82777 0 0 0.683957 0 4.129891 0 0 0.718842 0 4.123578 0 0 0.220824 0.659834 0 4.133362 0 +C C48 1 0.05725556 0.85788400 0.38623136 1 0 -0.272633 0 3.671623 0 0 -0.311302 0 3.925645 0 0 -0.316909 0 3.932281 0 0 -0.163712 -0.307282 0 3.921029 0 +C C49 1 0.94274918 0.14211985 0.61375822 1 0 -0.272637 0 3.671857 0 0 -0.310949 0 3.925762 0 0 -0.316549 0 3.932409 0 0 -0.16357 -0.306937 0 3.921151 0 +C C50 1 0.95256371 0.00870865 0.44180508 1 0 -0.07702 0 3.665423 0 0 -0.118851 0 3.929318 0 0 -0.119287 0 3.943027 0 0 -0.158888 -0.1183 0 3.919764 0 +C C51 1 0.04743707 0.99130283 0.55818626 1 0 -0.076986 0 3.66558 0 0 -0.119045 0 3.92958 0 0 -0.119468 0 3.943275 0 0 -0.159082 -0.118495 0 3.920032 0 +O O52 1 0.78659738 0.87608076 0.79805199 1 0 -0.651747 0 1.918782 0 0 -0.608072 0 2.154064 0 0 -0.639306 0 2.145641 0 0 -0.367277 -0.585666 0 2.158794 0 +O O53 1 0.21343554 0.12392846 0.20193207 1 0 -0.651549 0 1.919336 0 0 -0.607915 0 2.154564 0 0 -0.639152 0 2.146149 0 0 -0.36726 -0.585509 0 2.15929 0 +O O54 1 0.52407233 0.92599850 0.89368181 1 0 -0.760302 0 2.035246 0 0 -0.712106 0 2.302044 0 0 -0.750905 0 2.296387 0 0 -0.405671 -0.683503 0 2.304307 0 +O O55 1 0.47596835 0.07399745 0.10632032 1 0 -0.760289 0 2.035498 0 0 -0.712076 0 2.302081 0 0 -0.750873 0 2.296419 0 0 -0.405807 -0.683473 0 2.304345 0 +O O56 1 0.57110347 0.23509948 0.81840095 1 0 -0.69306 0 2.009645 0 0 -0.637443 0 2.241634 0 0 -0.668463 0 2.233639 0 0 -0.35262 -0.615442 0 2.246482 0 +O O57 1 0.42890460 0.76489554 0.18158833 1 0 -0.693061 0 2.009482 0 0 -0.637458 0 2.241537 0 0 -0.668488 0 2.233568 0 0 -0.352633 -0.615452 0 2.246377 0 +O O58 1 0.67949382 0.27775483 0.96495285 1 0 -0.675668 0 2.009998 0 0 -0.616755 0 2.24912 0 0 -0.648577 0 2.243108 0 0 -0.336874 -0.594114 0 2.252473 0 +O O59 1 0.32052345 0.72224240 0.03503447 1 0 -0.675773 0 2.010024 0 0 -0.61677 0 2.249067 0 0 -0.648591 0 2.243054 0 0 -0.336871 -0.594128 0 2.252422 0 +O O60 1 0.85272498 0.83984233 0.28122433 1 0 -0.694368 0 1.937657 0 0 -0.647175 0 2.169629 0 0 -0.676503 0 2.158998 0 0 -0.351055 -0.626546 0 2.176514 0 +O O61 1 0.14728012 0.16015647 0.71876403 1 0 -0.6946 0 1.937475 0 0 -0.647329 0 2.169608 0 0 -0.676659 0 2.158977 0 0 -0.35105 -0.626698 0 2.176492 0 +O O62 1 0.99635549 0.96736019 0.14186796 1 0 -0.75011 0 2.020136 0 0 -0.696375 0 2.28179 0 0 -0.735437 0 2.276708 0 0 -0.403988 -0.667721 0 2.284028 0 +O O63 1 0.00364949 0.03264891 0.85812946 1 0 -0.750189 0 2.019841 0 0 -0.696352 0 2.281598 0 0 -0.735413 0 2.276517 0 0 -0.403977 -0.667699 0 2.283836 0 +O O64 1 0.75958502 0.69119312 0.16904386 1 0 -0.871737 0 1.80024 0 0 -0.825992 0 1.956697 0 0 -0.850465 0 1.924925 0 0 -0.624749 -0.808261 0 1.978934 0 +O O65 1 0.24041717 0.30880700 0.83094443 1 0 -0.871885 0 1.800218 0 0 -0.826251 0 1.956406 0 0 -0.850733 0 1.924617 0 0 -0.624789 -0.808514 0 1.978657 0 +O O66 1 0.05848013 0.68527246 0.01684558 1 0 -0.867087 0 1.834127 0 0 -0.824641 0 2.027075 0 0 -0.849334 0 1.995046 0 0 -0.622594 -0.80669 0 2.047397 0 +O O67 1 0.94152416 0.31472281 0.98314798 1 0 -0.867132 0 1.834076 0 0 -0.824677 0 2.026994 0 0 -0.849367 0 1.994999 0 0 -0.622624 -0.806727 0 2.047332 0 diff --git a/qmof_database/relaxed_structures/qmof-8c21d01.cif b/qmof_database/relaxed_structures/qmof-8c21d01.cif new file mode 100644 index 0000000000000000000000000000000000000000..42a5eb956b56eaa35e19227f83a1603cd3f1e06e --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-8c21d01.cif @@ -0,0 +1,103 @@ +# generated using pymatgen +data_CuH5C6NCl +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.68195900 +_cell_length_b 10.57488388 +_cell_length_c 14.99201968 +_cell_angle_alpha 89.99992812 +_cell_angle_beta 90.00024218 +_cell_angle_gamma 94.63733185 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH5C6NCl +_chemical_formula_sum 'Cu4 H20 C24 N4 Cl4' +_cell_volume 581.82270614 +_cell_formula_units_Z 4 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cu Cu0 1 0.76415690 0.06220444 0.43773194 1 0 0.400124 0 1.959986 0 0 0.305472 0 2.45634 0 0 0.310036 0 2.40284 0 0 0.348471 0.305067 0 2.490654 0 +Cu Cu1 1 0.23584516 0.43779859 0.93773083 1 0 0.40007 0 1.960034 0 0 0.305442 0 2.456371 0 0 0.309998 0 2.40288 0 0 0.348474 0.305038 0 2.490702 0 +Cu Cu2 1 0.23583226 0.93779528 0.56226952 1 0 0.400107 0 1.959973 0 0 0.305469 0 2.456344 0 0 0.310041 0 2.402853 0 0 0.34851 0.305069 0 2.490669 0 +Cu Cu3 1 0.76416648 0.56220386 0.06226663 1 0 0.400113 0 1.9599 0 0 0.305473 0 2.45625 0 0 0.310091 0 2.402773 0 0 0.34849 0.305073 0 2.490594 0 +H H4 1 0.76468975 0.87273094 0.00922761 1 0 0.095057 0 0.980582 0 0 0.104848 0 1.045895 0 0 0.107925 0 1.044884 0 0 0.090006 0.102623 0 1.046535 0 +H H5 1 0.23530272 0.62726829 0.50922544 1 0 0.095035 0 0.980591 0 0 0.10481 0 1.045928 0 0 0.107895 0 1.044907 0 0 0.089995 0.102585 0 1.046564 0 +H H6 1 0.23530791 0.12726018 0.99077452 1 0 0.09514 0 0.980639 0 0 0.104873 0 1.046002 0 0 0.10794 0 1.045007 0 0 0.090044 0.102678 0 1.046607 0 +H H7 1 0.76469369 0.37273803 0.49077403 1 0 0.095125 0 0.98058 0 0 0.10486 0 1.045951 0 0 0.107928 0 1.044951 0 0 0.090022 0.102657 0 1.046557 0 +H H8 1 0.56758376 0.81238736 0.15167932 1 0 0.101143 0 0.973396 0 0 0.108807 0 1.043961 0 0 0.113122 0 1.041132 0 0 0.097425 0.105449 0 1.046487 0 +H H9 1 0.43241885 0.68761070 0.65167731 1 0 0.101155 0 0.973409 0 0 0.108831 0 1.043946 0 0 0.113154 0 1.041109 0 0 0.097432 0.105473 0 1.046475 0 +H H10 1 0.43241171 0.18760567 0.84832482 1 0 0.101202 0 0.973468 0 0 0.108882 0 1.043981 0 0 0.113201 0 1.041158 0 0 0.097463 0.105527 0 1.046505 0 +H H11 1 0.56759551 0.31239174 0.34832216 1 0 0.101189 0 0.973396 0 0 0.108851 0 1.043949 0 0 0.113169 0 1.041124 0 0 0.097435 0.105492 0 1.046473 0 +H H12 1 0.10831031 0.20328239 0.28943929 1 0 0.067333 0 0.970788 0 0 0.077518 0 1.038082 0 0 0.079688 0 1.036096 0 0 0.106752 0.075571 0 1.040279 0 +H H13 1 0.89168914 0.29671989 0.78943969 1 0 0.067342 0 0.970788 0 0 0.077523 0 1.038081 0 0 0.079692 0 1.036095 0 0 0.106757 0.075575 0 1.040279 0 +H H14 1 0.89168918 0.79671537 0.71056151 1 0 0.067374 0 0.970834 0 0 0.077515 0 1.038189 0 0 0.079683 0 1.036201 0 0 0.106748 0.075571 0 1.040387 0 +H H15 1 0.10830894 0.70328263 0.21056044 1 0 0.067382 0 0.970811 0 0 0.077536 0 1.038141 0 0 0.079705 0 1.036151 0 0 0.106765 0.075591 0 1.04034 0 +H H16 1 0.16996143 0.17828786 0.12623651 1 0 0.109805 0 0.960461 0 0 0.119442 0 1.022856 0 0 0.122749 0 1.022348 0 0 0.100667 0.116991 0 1.023341 0 +H H17 1 0.83002651 0.32171183 0.62623615 1 0 0.109746 0 0.960394 0 0 0.119368 0 1.022817 0 0 0.122676 0 1.022304 0 0 0.100619 0.116914 0 1.023294 0 +H H18 1 0.83002914 0.82170709 0.87376362 1 0 0.109798 0 0.960454 0 0 0.1194 0 1.022891 0 0 0.122709 0 1.022377 0 0 0.100654 0.116951 0 1.023372 0 +H H19 1 0.16996151 0.67829359 0.37376265 1 0 0.10982 0 0.960445 0 0 0.119423 0 1.022878 0 0 0.122731 0 1.022366 0 0 0.100654 0.116974 0 1.023355 0 +H H20 1 0.52471584 0.85433963 0.31599203 1 0 0.075864 0 0.954188 0 0 0.084889 0 1.019771 0 0 0.087664 0 1.017602 0 0 0.105387 0.082829 0 1.02147 0 +H H21 1 0.47529016 0.64566105 0.81599010 1 0 0.075899 0 0.954215 0 0 0.084911 0 1.019799 0 0 0.087683 0 1.017632 0 0 0.105374 0.08285 0 1.021502 0 +H H22 1 0.47526195 0.14565824 0.68401144 1 0 0.075954 0 0.954237 0 0 0.08498 0 1.019814 0 0 0.08775 0 1.017649 0 0 0.105414 0.082922 0 1.021503 0 +H H23 1 0.52473452 0.35433943 0.18400870 1 0 0.075896 0 0.954211 0 0 0.084918 0 1.019808 0 0 0.087689 0 1.017642 0 0 0.105395 0.082864 0 1.021498 0 +C C24 1 0.87508605 0.99073174 0.12412809 1 0 0.136541 0 3.793364 0 0 0.151251 0 4.020921 0 0 0.158697 0 4.040109 0 0 0.003806 0.146422 0 4.007703 0 +C C25 1 0.12491175 0.50927018 0.62412523 1 0 0.136655 0 3.793399 0 0 0.151306 0 4.021038 0 0 0.158752 0 4.040228 0 0 0.003764 0.146477 0 4.00781 0 +C C26 1 0.12490995 0.00926319 0.87587338 1 0 0.136758 0 3.793116 0 0 0.15142 0 4.020719 0 0 0.158867 0 4.039905 0 0 0.003859 0.146589 0 4.007509 0 +C C27 1 0.87509202 0.49073326 0.37587224 1 0 0.136658 0 3.793073 0 0 0.151321 0 4.020685 0 0 0.158769 0 4.039864 0 0 0.003885 0.146491 0 4.007472 0 +C C28 1 0.90558977 0.96266508 0.03014745 1 0 -0.090235 0 3.699141 0 0 -0.111283 0 3.950527 0 0 -0.112373 0 3.966277 0 0 -0.085352 -0.111239 0 3.940847 0 +C C29 1 0.09442500 0.53733496 0.53014920 1 0 -0.090285 0 3.699216 0 0 -0.111311 0 3.950627 0 0 -0.11241 0 3.966376 0 0 -0.085328 -0.111265 0 3.94094 0 +C C30 1 0.09441410 0.03732886 0.96985535 1 0 -0.090527 0 3.699314 0 0 -0.111545 0 3.950776 0 0 -0.112632 0 3.966532 0 0 -0.085417 -0.111519 0 3.941072 0 +C C31 1 0.90560422 0.46267214 0.46985627 1 0 -0.090426 0 3.699136 0 0 -0.111426 0 3.950558 0 0 -0.112518 0 3.966325 0 0 -0.085389 -0.111399 0 3.94085 0 +C C32 1 0.69011035 0.90053225 0.18043064 1 0 -0.170182 0 3.715272 0 0 -0.185055 0 3.959435 0 0 -0.193504 0 3.979311 0 0 -0.087516 -0.179402 0 3.946513 0 +C C33 1 0.30988781 0.59946769 0.68042791 1 0 -0.170276 0 3.715381 0 0 -0.185118 0 3.959503 0 0 -0.193578 0 3.979389 0 0 -0.08756 -0.179467 0 3.946579 0 +C C34 1 0.30988564 0.09946268 0.81957216 1 0 -0.17031 0 3.715602 0 0 -0.185159 0 3.959757 0 0 -0.193626 0 3.979646 0 0 -0.087603 -0.17951 0 3.946833 0 +C C35 1 0.69011841 0.40053479 0.31957022 1 0 -0.170267 0 3.715407 0 0 -0.185114 0 3.959587 0 0 -0.193574 0 3.979469 0 0 -0.087607 -0.179458 0 3.946661 0 +C C36 1 0.99047539 0.11819364 0.25616811 1 0 0.107734 0 3.724676 0 0 0.076965 0 3.979648 0 0 0.084616 0 3.994347 0 0 0.027283 0.071845 0 3.970488 0 +C C37 1 0.00951811 0.38180871 0.75616814 1 0 0.107752 0 3.724719 0 0 0.077003 0 3.979681 0 0 0.084645 0 3.994407 0 0 0.027291 0.071885 0 3.970511 0 +C C38 1 0.00950626 0.88179851 0.74383269 1 0 0.107703 0 3.724737 0 0 0.076979 0 3.979668 0 0 0.084614 0 3.994418 0 0 0.027324 0.071862 0 3.970509 0 +C C39 1 0.99048723 0.61820042 0.24383066 1 0 0.107715 0 3.724724 0 0 0.076973 0 3.979675 0 0 0.084611 0 3.994419 0 0 0.02728 0.071856 0 3.970516 0 +C C40 1 0.02490403 0.10319089 0.16511048 1 0 -0.152358 0 3.690259 0 0 -0.168225 0 3.933079 0 0 -0.176102 0 3.954239 0 0 -0.083923 -0.162827 0 3.918626 0 +C C41 1 0.97509073 0.39681157 0.66510955 1 0 -0.152361 0 3.690194 0 0 -0.1682 0 3.933044 0 0 -0.176077 0 3.954202 0 0 -0.083871 -0.162797 0 3.91857 0 +C C42 1 0.97509144 0.89680214 0.83488966 1 0 -0.152385 0 3.690172 0 0 -0.168198 0 3.932981 0 0 -0.176078 0 3.954137 0 0 -0.083929 -0.162801 0 3.918527 0 +C C43 1 0.02490944 0.60319854 0.33488725 1 0 -0.152391 0 3.690224 0 0 -0.168206 0 3.933041 0 0 -0.176082 0 3.954191 0 0 -0.08391 -0.162805 0 3.91858 0 +C C44 1 0.66476174 0.92313969 0.27110286 1 0 0.118172 0 3.71057 0 0 0.088874 0 3.959517 0 0 0.096283 0 3.975726 0 0 0.030748 0.083284 0 3.950327 0 +C C45 1 0.33523865 0.57686298 0.77110151 1 0 0.11807 0 3.710674 0 0 0.088782 0 3.959651 0 0 0.096209 0 3.975838 0 0 0.030748 0.08319 0 3.950468 0 +C C46 1 0.33523311 0.07686095 0.72889994 1 0 0.117946 0 3.71084 0 0 0.088626 0 3.959862 0 0 0.096071 0 3.976017 0 0 0.030645 0.083039 0 3.95067 0 +C C47 1 0.66476757 0.42313950 0.22889796 1 0 0.118072 0 3.710702 0 0 0.088762 0 3.959688 0 0 0.096187 0 3.975884 0 0 0.030716 0.083173 0 3.950507 0 +N N48 1 0.81262592 0.03060534 0.31011275 1 0 -0.297138 0 3.396155 0 0 -0.224737 0 3.698428 0 0 -0.234291 0 3.703065 0 0 -0.375901 -0.219334 0 3.695243 0 +N N49 1 0.18737089 0.46939597 0.81011289 1 0 -0.29704 0 3.396202 0 0 -0.224669 0 3.698511 0 0 -0.234232 0 3.703151 0 0 -0.375878 -0.219268 0 3.695331 0 +N N50 1 0.18736027 0.96939344 0.68988671 1 0 -0.297014 0 3.396065 0 0 -0.224644 0 3.698336 0 0 -0.234211 0 3.702982 0 0 -0.37586 -0.219244 0 3.695162 0 +N N51 1 0.81263507 0.53060555 0.18988590 1 0 -0.297096 0 3.396042 0 0 -0.224705 0 3.698309 0 0 -0.234286 0 3.702982 0 0 -0.375868 -0.219307 0 3.695149 0 +Cl Cl52 1 0.69853383 0.83704062 0.49810369 1 0 -0.501788 0 1.461522 0 0 -0.428674 0 1.867337 0 0 -0.444411 0 1.827064 0 0 -0.277858 -0.417197 0 1.893622 0 +Cl Cl53 1 0.30146176 0.66296083 0.99810089 1 0 -0.501792 0 1.461532 0 0 -0.428677 0 1.867323 0 0 -0.444432 0 1.827068 0 0 -0.277836 -0.417193 0 1.893621 0 +Cl Cl54 1 0.30146128 0.16296097 0.50189578 1 0 -0.501808 0 1.461533 0 0 -0.428694 0 1.86734 0 0 -0.444428 0 1.82706 0 0 -0.277853 -0.417219 0 1.893621 0 +Cl Cl55 1 0.69854910 0.33703877 0.00189324 1 0 -0.50177 0 1.461475 0 0 -0.428666 0 1.867279 0 0 -0.4444 0 1.827003 0 0 -0.277842 -0.417196 0 1.893601 0 diff --git a/qmof_database/relaxed_structures/qmof-8c7fa0e.cif b/qmof_database/relaxed_structures/qmof-8c7fa0e.cif new file mode 100644 index 0000000000000000000000000000000000000000..d1f5e4045bc6ae7aef1aa2b029d5874fd84a8f4b --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-8c7fa0e.cif @@ -0,0 +1,189 @@ +# generated using pymatgen +data_ZnH12C20(NO2)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 13.21582396 +_cell_length_b 13.19959514 +_cell_length_c 14.01332294 +_cell_angle_alpha 83.22146066 +_cell_angle_beta 82.27679291 +_cell_angle_gamma 84.04162394 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH12C20(NO2)2 +_chemical_formula_sum 'Zn4 H48 C80 N8 O16' +_cell_volume 2395.79980395 +_cell_formula_units_Z 4 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.36558148 0.16998630 0.79825816 1 1.285481 0 0.666832 0.821425 0 2.420703 0 +Zn Zn1 1 0.37417844 0.17523358 0.59310908 1 1.287085 0 0.671936 0.825397 0 2.385428 0 +Zn Zn2 1 0.63441627 0.83001585 0.20174193 1 1.285504 0 0.666828 0.821436 0 2.420705 0 +Zn Zn3 1 0.62581938 0.82476781 0.40689180 1 1.287102 0 0.671924 0.82534 0 2.385477 0 +H H4 1 0.34742661 0.49166209 0.81836818 1 0.08446 0 0.100962 0.10432 0 1.021564 0 +H H5 1 0.32778331 0.65602369 0.89607827 1 0.062884 0 0.099272 0.100381 0 0.998154 0 +H H6 1 0.33160477 0.84584666 0.87930858 1 0.0528 0 0.100842 0.10415 0 1.007686 0 +H H7 1 0.40010358 0.50053917 0.50884528 1 0.10306 0 0.101808 0.106178 0 1.018456 0 +H H8 1 0.41242819 0.68929848 0.49359454 1 0.122056 0 0.101851 0.114433 0 1.031147 0 +H H9 1 0.40150722 0.84981052 0.57047432 1 0.110199 0 0.105727 0.113791 0 1.041849 0 +H H10 1 0.05516512 0.17683954 0.57901390 1 0.096148 0 0.107273 0.1166 0 0.998567 0 +H H11 1 0.89751982 0.16459912 0.50252629 1 0.054237 0 0.107229 0.110485 0 0.982933 0 +H H12 1 0.70961986 0.15680104 0.51811137 1 0.093294 0 0.102917 0.104584 0 1.045928 0 +H H13 1 0.84484557 0.17781082 0.90273939 1 0.069046 0 0.100219 0.102277 0 0.995599 0 +H H14 1 0.03483717 0.18098495 0.88693908 1 0.121354 0 0.104848 0.110974 0 1.005266 0 +H H15 1 0.68606343 0.17273209 0.82503600 1 0.100308 0 0.101405 0.107764 0 1.010796 0 +H H16 1 0.23268800 0.27804584 0.94891890 1 0.138424 0 0.128292 0.105447 0 1.013395 0 +H H17 1 0.49868334 0.08452596 0.12816563 1 0.143295 0 0.110248 0.126391 0 1.042314 0 +H H18 1 0.49866053 0.08232101 0.94927769 1 0.107927 0 0.1216 0.092764 0 1.006436 0 +H H19 1 0.34346771 0.35490988 0.25300526 1 0.113218 0 0.114086 0.120679 0 0.996963 0 +H H20 1 0.35320621 0.33954109 0.43175860 1 0.136285 0 0.12489 0.102994 0 0.993552 0 +H H21 1 0.38701314 0.02255619 0.44978602 1 0.131017 0 0.124044 0.103149 0 1.004462 0 +H H22 1 0.38067391 0.02464776 0.27210482 1 0.071879 0 0.109235 0.118611 0 1.029288 0 +H H23 1 0.15674983 0.38613556 0.78486837 1 0.091646 0 0.104385 0.108361 0 1.015278 0 +H H24 1 0.99251998 0.40840993 0.71267229 1 0.082146 0 0.104078 0.104445 0 0.998873 0 +H H25 1 0.18509711 0.49787213 0.90743645 1 0.058203 0 0.101031 0.097074 0 1.004341 0 +H H26 1 0.04650134 0.63175154 0.96075415 1 0.098276 0 0.109586 0.11205 0 0.994731 0 +H H27 1 0.14425078 0.45627231 0.23546187 1 0.089053 0 0.107039 0.108757 0 1.012193 0 +H H28 1 0.65256829 0.50833776 0.18163110 1 0.084459 0 0.100985 0.104339 0 1.021594 0 +H H29 1 0.67221541 0.34397616 0.10392196 1 0.062896 0 0.099265 0.100351 0 0.998141 0 +H H30 1 0.66839547 0.15415320 0.12069289 1 0.052828 0 0.100857 0.104163 0 1.007668 0 +H H31 1 0.59990264 0.49946222 0.49115526 1 0.10315 0 0.1018 0.106179 0 1.01847 0 +H H32 1 0.58757573 0.31070291 0.50640629 1 0.122061 0 0.101868 0.114455 0 1.031096 0 +H H33 1 0.59849205 0.15019164 0.42952772 1 0.110148 0 0.105765 0.113807 0 1.041785 0 +H H34 1 0.94483366 0.82315955 0.42098712 1 0.096271 0 0.107282 0.11668 0 0.998517 0 +H H35 1 0.10247813 0.83540073 0.49747546 1 0.054193 0 0.107206 0.110452 0 0.982946 0 +H H36 1 0.29037976 0.84319728 0.48189034 1 0.093274 0 0.102926 0.104575 0 1.045891 0 +H H37 1 0.15515315 0.82218903 0.09726227 1 0.068988 0 0.100241 0.102305 0 0.995571 0 +H H38 1 0.96516237 0.81901414 0.11306184 1 0.121333 0 0.104847 0.110985 0 1.005261 0 +H H39 1 0.31393522 0.82726853 0.17496487 1 0.100341 0 0.101421 0.107801 0 1.010788 0 +H H40 1 0.76731224 0.72195402 0.05108256 1 0.138352 0 0.128277 0.105437 0 1.013427 0 +H H41 1 0.50131642 0.91547082 0.87183339 1 0.143398 0 0.110219 0.126328 0 1.042269 0 +H H42 1 0.50133909 0.91767731 0.05072117 1 0.107798 0 0.121556 0.092685 0 1.006407 0 +H H43 1 0.65652962 0.64508844 0.74699460 1 0.113241 0 0.114097 0.120697 0 0.996939 0 +H H44 1 0.64678959 0.66045723 0.56824216 1 0.136278 0 0.124895 0.103045 0 0.993516 0 +H H45 1 0.61298946 0.97744290 0.55021452 1 0.131065 0 0.124064 0.103179 0 1.004377 0 +H H46 1 0.61932730 0.97534980 0.72789678 1 0.071937 0 0.109242 0.118604 0 1.029339 0 +H H47 1 0.84325222 0.61386122 0.21512893 1 0.091472 0 0.104404 0.108418 0 1.015302 0 +H H48 1 0.00748332 0.59158991 0.28732307 1 0.082192 0 0.104078 0.10447 0 0.998882 0 +H H49 1 0.81490640 0.50212541 0.09255987 1 0.058199 0 0.101034 0.097081 0 1.004323 0 +H H50 1 0.95350286 0.36824677 0.03924128 1 0.101712 0 0.109544 0.112014 0 0.994742 0 +H H51 1 0.85575308 0.54372983 0.76453317 1 0.089086 0 0.107021 0.108743 0 1.012189 0 +C C52 1 0.36837610 0.37235625 0.67409061 1 1.547044 0 0.215518 0.590149 0 4.170708 0 +C C53 1 0.37199620 0.48601693 0.66529568 1 -0.048583 0 -0.020303 -0.032076 0 3.985549 0 +C C54 1 0.35919439 0.53638911 0.74792726 1 -0.000382 0 -0.082973 -0.144333 0 3.951971 0 +C C55 1 0.34387707 0.69860130 0.82483777 1 -0.094628 0 -0.095224 -0.139705 0 4.006424 0 +C C56 1 0.34619508 0.80335775 0.81600545 1 0.023822 0 -0.092111 -0.101495 0 4.013765 0 +C C57 1 0.38960944 0.54203088 0.57263038 1 -0.073161 0 -0.088453 -0.098586 0 3.991826 0 +C C58 1 0.39545887 0.64618979 0.56420165 1 -0.045043 0 -0.087559 -0.125214 0 3.963714 0 +C C59 1 0.36708829 0.85869016 0.72322110 1 -0.025956 0 -0.022699 -0.039296 0 3.988552 0 +C C60 1 0.38389314 0.80724149 0.64124988 1 -0.094842 0 -0.081551 -0.141721 0 3.930305 0 +C C61 1 0.36104262 0.64387001 0.74172957 1 0.001633 0 -0.007391 0.074538 0 4.009814 0 +C C62 1 0.38040892 0.69987308 0.64785604 1 -0.029465 0 -0.006209 0.076077 0 3.98788 0 +C C63 1 0.37222818 0.97228861 0.71356564 1 1.571062 0 0.213108 0.585328 0 4.177484 0 +C C64 1 0.16947494 0.18099449 0.72237945 1 1.549437 0 0.211146 0.58548 0 4.181692 0 +C C65 1 0.05532630 0.17961063 0.73128117 1 -0.006957 0 -0.018327 -0.030801 0 3.98205 0 +C C66 1 0.00828172 0.17678564 0.64928590 1 -0.044615 0 -0.076743 -0.136967 0 3.93299 0 +C C67 1 0.85136268 0.16639883 0.57315101 1 -0.03945 0 -0.086645 -0.124996 0 3.980749 0 +C C68 1 0.74695291 0.16228284 0.58160836 1 -0.040743 0 -0.090236 -0.103035 0 4.002187 0 +C C69 1 0.89092467 0.17744039 0.83193071 1 -0.128592 0 -0.090675 -0.135979 0 4.001755 0 +C C70 1 0.99567359 0.17947955 0.82358069 1 0.014544 0 -0.088295 -0.100879 0 4.003797 0 +C C71 1 0.68648512 0.16546308 0.67320986 1 -0.047529 0 -0.024223 -0.043669 0 4.000396 0 +C C72 1 0.73326627 0.17075633 0.75505757 1 -0.068755 0 -0.081991 -0.139389 0 3.940177 0 +C C73 1 0.90106380 0.17270123 0.65577559 1 -0.043009 0 -0.006123 0.074382 0 4.007185 0 +C C74 1 0.84062272 0.17381266 0.74898783 1 0.027245 0 -0.007825 0.074073 0 4.006696 0 +C C75 1 0.57227942 0.16358652 0.68177130 1 1.555467 0 0.209004 0.573505 0 4.192748 0 +C C76 1 0.29045996 0.23631792 0.99079239 1 0.549758 0 0.066035 0.041235 0 3.861921 0 +C C77 1 0.28584813 0.24589816 0.09005630 1 0.299284 0 0.099765 0.090775 0 4.012165 0 +C C78 1 0.36156862 0.19009373 0.14228775 1 0.066299 0 0.025349 0.051676 0 3.908258 0 +C C79 1 0.43819223 0.12868716 0.09108859 1 -0.05518 0 -0.078323 -0.170303 0 3.947186 0 +C C80 1 0.43836167 0.12582844 0.99241508 1 0.453498 0 0.052092 0.094738 0 3.922084 0 +C C81 1 0.36131738 0.19016595 0.24783463 1 0.029672 0 0.020837 0.120513 0 3.966569 0 +C C82 1 0.35267354 0.27992672 0.29388511 1 0.026402 0 -0.072801 -0.164537 0 3.945856 0 +C C83 1 0.35769767 0.27207537 0.39286636 1 0.448135 0 0.055883 0.102692 0 3.910654 0 +C C84 1 0.37700780 0.09441007 0.40361891 1 0.513956 0 0.060315 0.114401 0 3.892964 0 +C C85 1 0.37385701 0.09620383 0.30477182 1 -0.042813 0 -0.07644 -0.164336 0 3.912692 0 +C C86 1 0.05559274 0.40432269 0.13499756 1 0.329715 0 0.083427 0.152646 0 4.056403 0 +C C87 1 0.90269571 0.55448781 0.19334075 1 -0.032018 0 -0.071961 -0.04722 0 3.928089 0 +C C88 1 0.07164999 0.46709035 0.20530817 1 -0.036499 0 -0.08164 -0.136434 0 3.939177 0 +C C89 1 0.99535342 0.54184269 0.23382685 1 -0.004588 0 -0.085054 -0.073149 0 4.001218 0 +C C90 1 0.88667164 0.49172667 0.12418699 1 -0.074779 0 -0.089336 -0.081902 0 4.014975 0 +C C91 1 0.96280608 0.41697163 0.09455290 1 -0.02759 0 -0.073486 -0.125993 0 3.945484 0 +C C92 1 0.63162401 0.62764514 0.32590855 1 1.546894 0 0.215473 0.59006 0 4.170778 0 +C C93 1 0.62800225 0.51398598 0.33470209 1 -0.048434 0 -0.020263 -0.031945 0 3.985442 0 +C C94 1 0.64080343 0.46361227 0.25207219 1 -0.000484 0 -0.083041 -0.144424 0 3.952061 0 +C C95 1 0.65612158 0.30139932 0.17516309 1 -0.094518 0 -0.095145 -0.139559 0 4.006373 0 +C C96 1 0.65380509 0.19664287 0.18399665 1 0.023833 0 -0.092132 -0.101587 0 4.013829 0 +C C97 1 0.61039206 0.45797203 0.42736844 1 -0.073141 0 -0.088463 -0.098672 0 3.991872 0 +C C98 1 0.60454276 0.35381159 0.43579875 1 -0.045146 0 -0.087544 -0.125177 0 3.963617 0 +C C99 1 0.63290966 0.14130970 0.27678136 1 -0.026005 0 -0.022759 -0.03922 0 3.988414 0 +C C100 1 0.61610620 0.19275989 0.35875081 1 -0.094733 0 -0.081548 -0.141751 0 3.930253 0 +C C101 1 0.63895360 0.35613214 0.25827143 1 0.00187 0 -0.007421 0.074504 0 4.009817 0 +C C102 1 0.61958973 0.30012754 0.35214411 1 -0.029874 0 -0.006208 0.076065 0 3.987866 0 +C C103 1 0.62776970 0.02771201 0.28643674 1 1.570784 0 0.213197 0.585474 0 4.177309 0 +C C104 1 0.83052426 0.81900842 0.27762109 1 1.549434 0 0.211122 0.585411 0 4.181633 0 +C C105 1 0.94467228 0.82039076 0.26871961 1 -0.006718 0 -0.018358 -0.030847 0 3.98202 0 +C C106 1 0.99171609 0.82321575 0.35071569 1 -0.045035 0 -0.076666 -0.137022 0 3.933054 0 +C C107 1 0.14863590 0.83360256 0.42684977 1 -0.039451 0 -0.086632 -0.125003 0 3.980794 0 +C C108 1 0.25304587 0.83771625 0.41839266 1 -0.041315 0 -0.090224 -0.102995 0 4.002148 0 +C C109 1 0.10907391 0.82256100 0.16807007 1 -0.128543 0 -0.090722 -0.136033 0 4.001854 0 +C C110 1 0.00432589 0.82052030 0.17641944 1 0.014594 0 -0.088302 -0.100883 0 4.003833 0 +C C111 1 0.31351366 0.83453601 0.32679116 1 -0.046932 0 -0.024237 -0.043626 0 4.000298 0 +C C112 1 0.26673238 0.82924429 0.24494329 1 -0.068697 0 -0.082032 -0.139495 0 3.940166 0 +C C113 1 0.09893422 0.82729786 0.34422624 1 -0.043003 0 -0.006163 0.074415 0 4.007329 0 +C C114 1 0.15937510 0.82618872 0.25101376 1 0.027248 0 -0.007802 0.074103 0 4.006706 0 +C C115 1 0.42772007 0.83641334 0.31822955 1 1.555488 0 0.209027 0.573517 0 4.192582 0 +C C116 1 0.70954188 0.76368117 0.00920825 1 0.549785 0 0.066055 0.041201 0 3.862005 0 +C C117 1 0.71415378 0.75410016 0.90994370 1 0.299289 0 0.099691 0.090714 0 4.012144 0 +C C118 1 0.63843189 0.80990306 0.85771402 1 0.066388 0 0.0254 0.051693 0 3.908155 0 +C C119 1 0.56180822 0.87131039 0.90891168 1 -0.055263 0 -0.078311 -0.170222 0 3.947103 0 +C C120 1 0.56163871 0.87416988 0.00758511 1 0.453326 0 0.05214 0.094815 0 3.92209 0 +C C121 1 0.63868383 0.80983160 0.75216554 1 0.02951 0 0.020779 0.120415 0 3.966503 0 +C C122 1 0.64732385 0.72007084 0.70611555 1 0.026575 0 -0.07285 -0.16459 0 3.945808 0 +C C123 1 0.64230042 0.72792295 0.60713411 1 0.448129 0 0.055874 0.102636 0 3.910552 0 +C C124 1 0.62299258 0.90558825 0.59638200 1 0.513822 0 0.060253 0.114309 0 3.892839 0 +C C125 1 0.62614413 0.90379449 0.69522970 1 -0.042981 0 -0.076367 -0.164211 0 3.912527 0 +C C126 1 0.94440890 0.59567868 0.86499856 1 0.330107 0 0.083454 0.15259 0 4.0566 0 +C C127 1 0.09730981 0.44551280 0.80665568 1 -0.032344 0 -0.071977 -0.047178 0 3.927717 0 +C C128 1 0.92835387 0.53291178 0.79468544 1 -0.036491 0 -0.08168 -0.136485 0 3.939226 0 +C C129 1 0.00465065 0.45815716 0.76616985 1 -0.00458 0 -0.085039 -0.073076 0 4.001072 0 +C C130 1 0.11332999 0.50827472 0.87581270 1 -0.074738 0 -0.089316 -0.081911 0 4.014804 0 +C C131 1 0.03719619 0.58303128 0.90544154 1 -0.024495 0 -0.073481 -0.125919 0 3.94539 0 +N N132 1 0.36491293 0.17806064 0.94351827 1 -1.246186 0 -0.321606 -0.185771 0 3.545596 0 +N N133 1 0.21051681 0.31308194 0.13690796 1 -0.468213 0 -0.150727 -0.13451 0 3.293636 0 +N N134 1 0.12866914 0.32942233 0.09713683 1 -0.47795 0 -0.137519 -0.123091 0 3.293144 0 +N N135 1 0.36929167 0.18103883 0.44702186 1 -1.257767 0 -0.322323 -0.209299 0 3.517621 0 +N N136 1 0.63508738 0.82193845 0.05648184 1 -1.245828 0 -0.321589 -0.185738 0 3.54568 0 +N N137 1 0.78948594 0.68691562 0.86309202 1 -0.468401 0 -0.150661 -0.134336 0 3.293481 0 +N N138 1 0.87133485 0.67057829 0.90286122 1 -0.477781 0 -0.137548 -0.123198 0 3.293422 0 +N N139 1 0.63070712 0.81896026 0.55297916 1 -1.257614 0 -0.322296 -0.209229 0 3.517573 0 +O O140 1 0.35359852 0.32612494 0.75921521 1 -1.178617 0 -0.319663 -0.557424 0 2.352363 0 +O O141 1 0.38065250 0.32983125 0.59574274 1 -1.155531 0 -0.311931 -0.544979 0 2.353808 0 +O O142 1 0.21775926 0.18994592 0.63734149 1 -1.17187 0 -0.320305 -0.552434 0 2.324995 0 +O O143 1 0.20960559 0.17274078 0.80116697 1 -1.164806 0 -0.317447 -0.545211 0 2.327625 0 +O O144 1 0.53277311 0.15929011 0.60428329 1 -1.169904 0 -0.307819 -0.542938 0 2.34143 0 +O O145 1 0.52289050 0.16583540 0.76630080 1 -1.17472 0 -0.320226 -0.555242 0 2.348681 0 +O O146 1 0.37664608 0.01312872 0.79099698 1 -1.169318 0 -0.31682 -0.550676 0 2.330375 0 +O O147 1 0.37282110 0.01973384 0.62893718 1 -1.17401 0 -0.313107 -0.542161 0 2.349636 0 +O O148 1 0.64640242 0.67387568 0.24078322 1 -1.178532 0 -0.319655 -0.557406 0 2.352334 0 +O O149 1 0.61934615 0.67016937 0.40425741 1 -1.155525 0 -0.311907 -0.544947 0 2.353844 0 +O O150 1 0.78223835 0.81005776 0.36265702 1 -1.171864 0 -0.320279 -0.552358 0 2.325017 0 +O O151 1 0.79039425 0.82726366 0.19883189 1 -1.164821 0 -0.31744 -0.545185 0 2.32747 0 +O O152 1 0.46722540 0.84071204 0.39571670 1 -1.169932 0 -0.30784 -0.542923 0 2.341462 0 +O O153 1 0.47710856 0.83416063 0.23369982 1 -1.174733 0 -0.320232 -0.555266 0 2.34856 0 +O O154 1 0.62334875 0.98687190 0.20900579 1 -1.169304 0 -0.31695 -0.550854 0 2.330117 0 +O O155 1 0.62717748 0.98026755 0.37106575 1 -1.173778 0 -0.313053 -0.54216 0 2.349875 0 diff --git a/qmof_database/relaxed_structures/qmof-9306305.cif b/qmof_database/relaxed_structures/qmof-9306305.cif new file mode 100644 index 0000000000000000000000000000000000000000..7569fccdf9a0c2fc86b72f28dad661cd4488bb70 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-9306305.cif @@ -0,0 +1,124 @@ +# generated using pymatgen +data_TlBH20(C2N)8 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.23488033 +_cell_length_b 9.86058038 +_cell_length_c 11.28875108 +_cell_angle_alpha 80.17571148 +_cell_angle_beta 73.02896601 +_cell_angle_gamma 76.74344353 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural TlBH20(C2N)8 +_chemical_formula_sum 'Tl2 B2 H40 C32 N16' +_cell_volume 951.04833911 +_cell_formula_units_Z 2 +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 + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Tl Tl0 1 0.73053876 0.78136259 0.63175007 1 0 0.35348 0.494959 0 1.183819 0 +Tl Tl1 1 0.26946103 0.21863793 0.36825049 1 0 0.353478 0.494953 0 1.18383 0 +B B2 1 0.72017927 0.63293327 0.19060170 1 0 0.105723 0.528239 0 3.329605 0 +B B3 1 0.27981938 0.36706725 0.80939912 1 0 0.105705 0.528254 0 3.32961 0 +H H4 1 0.52558739 0.89921139 0.13666025 1 0 0.129444 0.08941 0 1.014304 0 +H H5 1 0.47441533 0.10078598 0.86333832 1 0 0.129428 0.089443 0 1.014262 0 +H H6 1 0.23626627 0.69732690 0.33936281 1 0 0.089324 0.129171 0 1.02233 0 +H H7 1 0.76373421 0.30267571 0.66063638 1 0 0.089342 0.129198 0 1.022315 0 +H H8 1 0.06496154 0.76560536 0.44761619 1 0 0.087613 0.116273 0 1.026374 0 +H H9 1 0.93503668 0.23439724 0.55238176 1 0 0.087619 0.116278 0 1.026332 0 +H H10 1 0.16028323 0.59048663 0.47740934 1 0 0.092965 0.134309 0 1.005522 0 +H H11 1 0.83971747 0.40951494 0.52258996 1 0 0.092971 0.13431 0 1.005514 0 +H H12 1 0.85829004 0.39870630 0.04218795 1 0 0.115485 0.115518 0 1.032864 0 +H H13 1 0.14170862 0.60129422 0.95781287 1 0 0.115476 0.115509 0 1.032869 0 +H H14 1 0.69290633 0.07074446 0.14486375 1 0 0.088334 0.119863 0 1.028228 0 +H H15 1 0.30709276 0.92925397 0.85513729 1 0 0.088342 0.11988 0 1.028217 0 +H H16 1 0.35772768 0.94172376 0.59425084 1 0 0.091091 0.126771 0 1.009788 0 +H H17 1 0.64227189 0.05827782 0.40575050 1 0 0.091095 0.126777 0 1.00976 0 +H H18 1 0.43975652 0.52455261 0.30936099 1 0 0.125607 0.080197 0 1.050314 0 +H H19 1 0.56024485 0.47544582 0.69063862 1 0 0.125591 0.080175 0 1.0503 0 +H H20 1 0.57506210 0.61983018 0.45684971 1 0 0.113835 0.108775 0 1.035694 0 +H H21 1 0.42493542 0.38017035 0.54315315 1 0 0.113811 0.108732 0 1.035691 0 +H H22 1 0.83189795 0.79171060 0.32433529 1 0 0.11221 0.104869 0 1.047225 0 +H H23 1 0.16810228 0.20828781 0.67566282 1 0 0.112192 0.104829 0 1.047262 0 +H H24 1 0.96757338 0.38756076 0.20468750 1 0 0.121792 0.076423 0 1.053209 0 +H H25 1 0.03242912 0.61243766 0.79531096 1 0 0.121806 0.076432 0 1.053206 0 +H H26 1 0.19885002 0.90774329 0.55374915 1 0 0.089547 0.118606 0 1.027232 0 +H H27 1 0.80115090 0.09225723 0.44625114 1 0 0.089539 0.118589 0 1.027239 0 +H H28 1 0.62937246 0.63865855 0.96385931 1 0 0.131842 0.094103 0 1.018476 0 +H H29 1 0.37062846 0.36134198 0.03614098 1 0 0.131847 0.094104 0 1.018468 0 +H H30 1 0.31493920 0.77090229 0.62933451 1 0 0.092872 0.138221 0 1.026697 0 +H H31 1 0.68506150 0.22909929 0.37066566 1 0 0.092878 0.138228 0 1.026689 0 +H H32 1 0.85856307 0.05349381 0.77735545 1 0 0.094581 0.137817 0 1.013041 0 +H H33 1 0.14143468 0.94650566 0.22264398 1 0 0.094586 0.137833 0 1.013009 0 +H H34 1 0.92743809 0.82775952 0.07612035 1 0 0.11175 0.106396 0 1.057267 0 +H H35 1 0.07255922 0.17224204 0.92387974 1 0 0.111773 0.106424 0 1.057203 0 +H H36 1 0.01470790 0.91758645 0.72316681 1 0 0.090936 0.126194 0 1.022739 0 +H H37 1 0.98528963 0.08241406 0.27683339 1 0 0.090923 0.126179 0 1.02276 0 +H H38 1 0.79514213 0.14983955 0.00049272 1 0 0.091419 0.131316 0 1.016119 0 +H H39 1 0.20485923 0.85015888 0.99950866 1 0 0.091408 0.131341 0 1.016061 0 +H H40 1 0.01492028 0.00276533 0.84888188 1 0 0.089181 0.124104 0 1.031251 0 +H H41 1 0.98507681 0.99723728 0.15111811 1 0 0.089165 0.124095 0 1.03124 0 +H H42 1 0.59411930 0.15414919 0.03197025 1 0 0.090397 0.124675 0 1.0229 0 +H H43 1 0.40588140 0.84585239 0.96802992 1 0 0.090402 0.124705 0 1.022905 0 +C C44 1 0.86410539 0.80601029 0.01672082 1 0 -0.010442 -0.155169 0 3.934339 0 +C C45 1 0.13589349 0.19398919 0.98328011 1 0 -0.010457 -0.155155 0 3.93423 0 +C C46 1 0.70722335 0.70709643 0.96117675 1 0 0.13977 0.125936 0 3.988051 0 +C C47 1 0.29277395 0.29290515 0.03882601 1 0 0.13975 0.125926 0 3.988092 0 +C C48 1 0.85862693 0.85915450 0.89647570 1 0 0.07043 0.212567 0 4.053846 0 +C C49 1 0.14137172 0.14084602 0.10352513 1 0 0.070469 0.212591 0 4.053758 0 +C C50 1 0.94071747 0.96418561 0.80744612 1 0 -0.236957 -0.422788 0 3.979799 0 +C C51 1 0.05928006 0.03581491 0.19255408 1 0 -0.23693 -0.422774 0 3.979735 0 +C C52 1 0.50617350 0.85647906 0.23392248 1 0 0.134205 0.130487 0 3.996283 0 +C C53 1 0.49382650 0.14352041 0.76607819 1 0 0.134206 0.130434 0 3.996209 0 +C C54 1 0.53043725 0.71222270 0.40138562 1 0 -0.012743 -0.171344 0 3.957793 0 +C C55 1 0.46956367 0.28777782 0.59861467 1 0 -0.012716 -0.171281 0 3.957802 0 +C C56 1 0.41677184 0.82772749 0.43474087 1 0 0.068316 0.21097 0 4.074395 0 +C C57 1 0.58322838 0.17227094 0.56526079 1 0 0.068341 0.210949 0 4.074421 0 +C C58 1 0.52837727 0.46103159 0.24413286 1 0 0.133901 0.124209 0 3.992294 0 +C C59 1 0.47162453 0.53896475 0.75586963 1 0 0.133897 0.12422 0 3.992396 0 +C C60 1 0.96950293 0.47877990 0.24565113 1 0 0.127544 0.126237 0 3.988734 0 +C C61 1 0.03050049 0.52121956 0.75434607 1 0 0.127563 0.126305 0 3.988692 0 +C C62 1 0.90095529 0.68841946 0.30851059 1 0 -0.015612 -0.174887 0 3.969766 0 +C C63 1 0.09904677 0.31158105 0.69148676 1 0 -0.015568 -0.17478 0 3.969695 0 +C C64 1 0.74558961 0.39414887 0.10565598 1 0 -0.00782 -0.15074 0 3.923679 0 +C C65 1 0.25441018 0.60585165 0.89434457 1 0 -0.007768 -0.150619 0 3.923619 0 +C C66 1 0.03598105 0.62032203 0.33881349 1 0 0.06926 0.218232 0 4.060074 0 +C C67 1 0.96402100 0.37967849 0.66118475 1 0 0.069248 0.218185 0 4.060106 0 +C C68 1 0.65355908 0.29553944 0.12742654 1 0 0.071402 0.216207 0 4.046515 0 +C C69 1 0.34644229 0.70445898 0.87257396 1 0 0.071359 0.21614 0 4.046568 0 +C C70 1 0.12931124 0.67068026 0.40382676 1 0 -0.237723 -0.420934 0 3.985583 0 +C C71 1 0.87068925 0.32932235 0.59617066 1 0 -0.237747 -0.420941 0 3.985512 0 +C C72 1 0.31727954 0.86299610 0.55971618 1 0 -0.238847 -0.430626 0 3.995942 0 +C C73 1 0.68272116 0.13700548 0.44028488 1 0 -0.238872 -0.430636 0 3.995971 0 +C C74 1 0.68596713 0.16095674 0.07318361 1 0 -0.237652 -0.416852 0 3.982322 0 +C C75 1 0.31403401 0.83904274 0.92681767 1 0 -0.23765 -0.416914 0 3.982281 0 +N N76 1 0.75903509 0.79591615 0.86354493 1 0 -0.337799 -0.352006 0 3.352065 0 +N N77 1 0.24096357 0.20408437 0.13645590 1 0 -0.3378 -0.352004 0 3.352102 0 +N N78 1 0.76754582 0.70887027 0.05756141 1 0 -0.240092 -0.221733 0 3.757388 0 +N N79 1 0.23245397 0.29113025 0.94243915 1 0 -0.24012 -0.221794 0 3.757398 0 +N N80 1 0.58787057 0.73118588 0.27260033 1 0 -0.239274 -0.215928 0 3.749217 0 +N N81 1 0.41212809 0.26881464 0.72739961 1 0 -0.239293 -0.21594 0 3.74922 0 +N N82 1 0.40308402 0.91746211 0.32829697 1 0 -0.349521 -0.392739 0 3.329603 0 +N N83 1 0.59691825 0.08253737 0.67170404 1 0 -0.349504 -0.392685 0 3.329525 0 +N N84 1 0.66565079 0.49933759 0.18113415 1 0 -0.235581 -0.210988 0 3.748112 0 +N N85 1 0.33434900 0.50066293 0.81886552 1 0 -0.235556 -0.211067 0 3.74826 0 +N N86 1 0.85801440 0.59725168 0.24954646 1 0 -0.238447 -0.211629 0 3.731934 0 +N N87 1 0.14198696 0.40274674 0.75045316 1 0 -0.238482 -0.211711 0 3.731902 0 +N N88 1 0.51681978 0.33976731 0.21451548 1 0 -0.340487 -0.363662 0 3.341784 0 +N N89 1 0.48318158 0.66023112 0.78548502 1 0 -0.340488 -0.363646 0 3.341784 0 +N N90 1 0.07753864 0.48856738 0.29848313 1 0 -0.345256 -0.379025 0 3.315691 0 +N N91 1 0.92246568 0.51143313 0.70151369 1 0 -0.345265 -0.379072 0 3.315732 0 diff --git a/qmof_database/relaxed_structures/qmof-930e104.cif b/qmof_database/relaxed_structures/qmof-930e104.cif new file mode 100644 index 0000000000000000000000000000000000000000..cc6b5be28371dfadce987783cd776a73978193dd --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-930e104.cif @@ -0,0 +1,116 @@ +# generated using pymatgen +data_Zn4H10C32S4O25F8 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 13.03533728 +_cell_length_b 13.08877949 +_cell_length_c 17.96950623 +_cell_angle_alpha 69.99559247 +_cell_angle_beta 69.77022996 +_cell_angle_gamma 87.28203036 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn4H10C32S4O25F8 +_chemical_formula_sum 'Zn4 H10 C32 S4 O25 F8' +_cell_volume 2694.45950160 +_cell_formula_units_Z 1 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.58195752 0.55982161 0.55671014 1 1.337159 0 0.695744 0.990684 0 2.34842 0 +Zn Zn1 1 0.60378809 0.41408716 0.44067753 1 1.311905 0 0.680867 0.968142 0 2.350089 0 +Zn Zn2 1 0.45723213 0.61461761 0.42407807 1 1.34265 0 0.694479 0.994083 0 2.314471 0 +Zn Zn3 1 0.38017085 0.39996608 0.59643128 1 1.315794 0 0.684705 0.974818 0 2.325819 0 +H H4 1 0.57586052 0.10702527 0.44664015 1 0.133915 0 0.128638 0.148646 0 0.95863 0 +H H5 1 0.77998043 0.51403898 0.25382828 1 0.656246 0 0.314764 0.37973 0 0.928084 0 +H H6 1 0.57084240 0.95767858 0.38312514 1 0.12288 0 0.129602 0.171107 0 0.957448 0 +H H7 1 0.93696508 0.37952571 0.47723927 1 0.135369 0 0.132421 0.164249 0 0.939396 0 +H H8 1 0.04866923 0.54120124 0.57815275 1 0.159895 0 0.136242 0.173475 0 0.936079 0 +H H9 1 0.72762438 0.70492547 0.88189339 1 0.150422 0 0.124547 0.15724 0 0.96914 0 +H H10 1 0.34063472 0.43695545 0.17173304 1 0.131814 0 0.111114 0.146704 0 1.028265 0 +H H11 1 0.26296833 0.16495666 0.63287550 1 0.649182 0 0.321943 0.386852 0 0.913621 0 +H H12 1 0.08555683 0.75876314 0.39814024 1 0.648898 0 0.357098 0.411857 0 0.82175 0 +H H13 1 0.09071001 0.50860864 0.29121848 1 0.647054 0 0.363172 0.417719 0 0.813828 0 +C C14 1 0.45704383 0.21079365 0.53982194 1 1.596892 0 0.239087 0.645172 0 4.138353 0 +C C15 1 0.58776720 0.60669900 0.90316684 1 0.447363 0 0.109717 0.262173 0 4.061761 0 +C C16 1 0.66044888 0.64560910 0.92851093 1 0.048966 0 -0.095819 -0.247111 0 3.990223 0 +C C17 1 0.55417372 0.78207215 0.45646406 1 1.611744 0 0.234874 0.686815 0 4.144622 0 +C C18 1 0.64396709 0.61301411 0.01569722 1 -6.8e-05 0 -0.004801 0.017873 0 4.045304 0 +C C19 1 0.54676085 0.54703311 0.07680952 1 0.095589 0 -0.003967 -0.05945 0 3.948104 0 +C C20 1 0.72098067 0.65005445 0.04250958 1 0.491021 0 0.114122 0.239928 0 4.024013 0 +C C21 1 0.70453939 0.62820759 0.12681297 1 -0.061543 0 -0.024422 -0.217749 0 3.981692 0 +C C22 1 0.53305470 0.52705162 0.16242535 1 0.45037 0 0.107154 0.224387 0 3.992858 0 +C C23 1 0.55714322 0.89880651 0.44618923 1 0.016311 0 -0.087017 -0.343547 0 3.824485 0 +C C24 1 0.52818235 0.93488011 0.51200749 1 0.525045 0 0.119416 0.329875 0 4.068961 0 +C C25 1 0.27718845 0.40575594 0.87490874 1 0.502339 0 0.107517 0.191084 0 4.073956 0 +C C26 1 0.44190292 0.09170662 0.55565128 1 -0.098098 0 -0.016684 -0.226312 0 3.846512 0 +C C27 1 0.51601728 0.04871187 0.50286869 1 -0.012345 0 -0.049647 -0.105149 0 3.926581 0 +C C28 1 0.11247079 0.53454796 0.52183997 1 0.002226 0 -0.05889 -0.191257 0 3.82545 0 +C C29 1 0.78337313 0.45927779 0.48740428 1 1.613111 0 0.233534 0.661261 0 4.168543 0 +C C30 1 0.08365212 0.53176584 0.45765435 1 -0.150332 0 -0.016261 -0.106687 0 4.012755 0 +C C31 1 0.90260496 0.45787001 0.47478460 1 0.071626 0 -0.059657 -0.186386 0 3.831174 0 +C C32 1 0.96923077 0.54254680 0.46076798 1 -0.193369 0 -0.010417 -0.085005 0 4.003509 0 +C C33 1 0.22636694 0.52871720 0.52356972 1 1.637974 0 0.232683 0.661901 0 4.180415 0 +C C34 1 0.57789702 0.54261675 0.28115099 1 1.620174 0 0.239131 0.636582 0 4.161906 0 +C C35 1 0.42230854 0.44723944 0.72875899 1 1.631384 0 0.233308 0.646997 0 4.150682 0 +C C36 1 0.45874560 0.47017897 0.85111121 1 0.504547 0 0.120908 0.258289 0 3.993063 0 +C C37 1 0.38626269 0.43925608 0.81924660 1 0.079459 0 -0.027248 -0.236956 0 3.971324 0 +C C38 1 0.60616971 0.56684787 0.18796407 1 0.07025 0 -0.022506 -0.145325 0 4.011442 0 +C C39 1 0.24490490 0.39998548 0.95824147 1 0.660935 0 0.093284 0.131478 0 4.07285 0 +C C40 1 0.42652664 0.48047161 0.93171446 1 0.104867 0 -0.005783 -0.040089 0 3.966579 0 +C C41 1 0.31787079 0.43529859 0.98864202 1 0.009989 0 -0.00854 -0.090383 0 4.033729 0 +C C42 1 0.49738000 0.52864861 0.95979904 1 0.062359 0 -0.003054 -0.057521 0 3.932426 0 +C C43 1 0.47103031 0.50758299 0.04795821 1 0.030305 0 0.009543 0.10357 0 3.942062 0 +C C44 1 0.36642548 0.45304091 0.10435245 1 0.09881 0 -0.100234 -0.266591 0 3.971965 0 +C C45 1 0.29293510 0.42481122 0.07477523 1 0.439526 0 0.107763 0.280988 0 4.04479 0 +S S46 1 0.32666714 0.01241662 0.64485005 1 3.127021 0 0.5307 1.17166 0 6.045377 0 +S S47 1 0.92342887 0.67700940 0.45215821 1 3.084678 0 0.542747 1.147265 0 6.006506 0 +S S48 1 0.18712243 0.51924924 0.36424710 1 3.08246 0 0.542271 1.152019 0 5.983218 0 +S S49 1 0.79882132 0.67348818 0.16414500 1 3.139815 0 0.537348 1.172536 0 6.022774 0 +O O50 1 0.50433923 0.49467776 0.50431510 1 -1.23347 0 -0.571047 -1.038938 0 2.525291 0 +O O51 1 0.63699419 0.47585335 0.31668637 1 -1.167806 0 -0.305615 -0.557746 0 2.347664 0 +O O52 1 0.37368528 0.38171218 0.71054533 1 -1.150435 0 -0.310233 -0.537189 0 2.316161 0 +O O53 1 0.49747274 0.58707835 0.31674598 1 -1.14467 0 -0.284552 -0.49944 0 2.349939 0 +O O54 1 0.49715808 0.52183936 0.67716302 1 -1.159176 0 -0.30396 -0.531856 0 2.35754 0 +O O55 1 0.29576832 0.92042973 0.62907572 1 -1.276446 0 -0.311572 -0.513827 0 2.114147 0 +O O56 1 0.34995554 0.00070850 0.71977880 1 -1.270103 0 -0.316875 -0.52512 0 2.077812 0 +O O57 1 0.23315367 0.09390396 0.63628544 1 -1.214022 0 -0.363267 -0.520858 0 2.138428 0 +O O58 1 0.83710504 0.69520877 0.41817026 1 -1.272893 0 -0.289525 -0.48478 0 2.155084 0 +O O59 1 0.91421277 0.69322207 0.52944754 1 -1.267322 0 -0.305065 -0.516602 0 2.090622 0 +O O60 1 0.02753473 0.75165821 0.37667986 1 -1.190802 0 -0.348545 -0.514197 0 2.153715 0 +O O61 1 0.72307879 0.49450836 0.54425067 1 -1.16518 0 -0.302353 -0.536872 0 2.329541 0 +O O62 1 0.22342420 0.62629111 0.30172248 1 -1.272484 0 -0.304383 -0.51672 0 2.109703 0 +O O63 1 0.26142092 0.44379663 0.39118102 1 -1.272998 0 -0.296177 -0.497226 0 2.143172 0 +O O64 1 0.11866922 0.45535977 0.33183399 1 -1.19763 0 -0.350342 -0.526286 0 2.144971 0 +O O65 1 0.89075312 0.73850168 0.09569311 1 -1.279371 0 -0.298485 -0.493199 0 2.116558 0 +O O66 1 0.73223180 0.71186764 0.23045829 1 -1.283856 0 -0.311982 -0.526011 0 2.124878 0 +O O67 1 0.84392002 0.56016954 0.20566421 1 -1.226738 0 -0.368851 -0.530012 0 2.137733 0 +O O68 1 0.24027557 0.44779525 0.58213073 1 -1.14959 0 -0.304261 -0.524671 0 2.275337 0 +O O69 1 0.54383333 0.26228674 0.48070538 1 -1.170472 0 -0.30434 -0.528665 0 2.333824 0 +O O70 1 0.51560957 0.75762974 0.40755149 1 -1.144448 0 -0.311337 -0.539503 0 2.265887 0 +O O71 1 0.38354221 0.25176476 0.58791886 1 -1.181414 0 -0.298132 -0.547413 0 2.361406 0 +O O72 1 0.58740300 0.71732251 0.51281553 1 -1.151475 0 -0.300473 -0.530542 0 2.352214 0 +O O73 1 0.75396776 0.41942237 0.44167216 1 -1.148689 0 -0.308709 -0.532272 0 2.271753 0 +O O74 1 0.29531019 0.60685766 0.46862051 1 -1.177139 0 -0.306112 -0.542406 0 2.310801 0 +F F75 1 0.19199321 0.38093697 0.13129493 1 -0.614986 0 -0.096354 -0.134746 0 1.333587 0 +F F76 1 0.81173570 0.70950211 0.98101664 1 -0.615503 0 -0.076323 -0.104783 0 1.372999 0 +F F77 1 0.50699541 0.86541680 0.59177661 1 -0.610672 0 -0.073945 -0.106905 0 1.375911 0 +F F78 1 0.44495718 0.46254148 0.22571549 1 -0.629495 0 -0.076907 -0.111058 0 1.410679 0 +F F79 1 0.14109835 0.36064812 0.00920743 1 -0.607129 0 -0.089341 -0.107257 0 1.375047 0 +F F80 1 0.20158401 0.37760237 0.84859122 1 -0.609455 0 -0.080413 -0.094432 0 1.373386 0 +F F81 1 0.56652121 0.48177118 0.80494219 1 -0.61337 0 -0.079038 -0.108535 0 1.42473 0 +F F82 1 0.59853649 0.65230786 0.82073124 1 -0.615339 0 -0.086981 -0.121576 0 1.377944 0 diff --git a/qmof_database/relaxed_structures/qmof-947248f.cif b/qmof_database/relaxed_structures/qmof-947248f.cif new file mode 100644 index 0000000000000000000000000000000000000000..a2ac991e94c7662b6e961e6ca1d78f88c2ccc158 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-947248f.cif @@ -0,0 +1,109 @@ +# generated using pymatgen +data_Ag2H8C12N2O7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.31655267 +_cell_length_b 9.24651758 +_cell_length_c 11.67917215 +_cell_angle_alpha 90.27825299 +_cell_angle_beta 99.04559037 +_cell_angle_gamma 105.91783673 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Ag2H8C12N2O7 +_chemical_formula_sum 'Ag4 H16 C24 N4 O14' +_cell_volume 646.99409598 +_cell_formula_units_Z 2 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Ag Ag0 1 0.78680047 0.71131167 0.19308818 1 0 0.634873 0 1.235528 0 0 0.508754 0 1.657932 0 0 0.545108 0 1.602416 0 0 0.434742 0.483747 0 1.696262 0 +Ag Ag1 1 0.21320256 0.28868845 0.80691292 1 0 0.634878 0 1.235538 0 0 0.50877 0 1.657918 0 0 0.545121 0 1.602408 0 0 0.434759 0.483762 0 1.696243 0 +Ag Ag2 1 0.91280416 0.49977773 0.38068459 1 0 0.584946 0 1.440296 0 0 0.47779 0 1.897615 0 0 0.509876 0 1.838717 0 0 0.414828 0.455767 0 1.938617 0 +Ag Ag3 1 0.08718994 0.50022003 0.61932002 1 0 0.584952 0 1.440305 0 0 0.477787 0 1.897642 0 0 0.509875 0 1.838736 0 0 0.414805 0.455762 0 1.938643 0 +H H4 1 0.10311348 0.39969781 0.99914896 1 0 0.111484 0 0.9486 0 0 0.12064 0 1.012608 0 0 0.124401 0 1.008449 0 0 0.110674 0.117613 0 1.01628 0 +H H5 1 0.89687898 0.60030008 0.00084696 1 0 0.11146 0 0.948653 0 0 0.120614 0 1.012659 0 0 0.124373 0 1.0085 0 0 0.110661 0.117588 0 1.016331 0 +H H6 1 0.75430297 0.18048883 0.95975492 1 0 0.127412 0 0.946639 0 0 0.139962 0 0.998023 0 0 0.143967 0 0.995618 0 0 0.118838 0.136996 0 0.999905 0 +H H7 1 0.24569435 0.81950119 0.04024300 1 0 0.127431 0 0.946627 0 0 0.139956 0 0.998058 0 0 0.143982 0 0.995617 0 0 0.118821 0.13699 0 0.999939 0 +H H8 1 0.72152759 0.96088232 0.08841161 1 0 0.107771 0 0.958437 0 0 0.11392 0 1.030363 0 0 0.118397 0 1.024743 0 0 0.124357 0.11055 0 1.034773 0 +H H9 1 0.27847729 0.03911442 0.91159045 1 0 0.107762 0 0.958463 0 0 0.113915 0 1.030388 0 0 0.118391 0 1.024768 0 0 0.124356 0.110546 0 1.034794 0 +H H10 1 0.77158576 0.97347289 0.36109864 1 0 0.116947 0 0.967649 0 0 0.120457 0 1.035792 0 0 0.125266 0 1.031174 0 0 0.125538 0.11702 0 1.039131 0 +H H11 1 0.22841656 0.02652947 0.63890243 1 0 0.116982 0 0.967636 0 0 0.12045 0 1.035848 0 0 0.125256 0 1.031235 0 0 0.125555 0.117011 0 1.039187 0 +H H12 1 0.87395130 0.13199955 0.55058857 1 0 0.125292 0 0.941809 0 0 0.133551 0 1.00042 0 0 0.137403 0 0.998931 0 0 0.112797 0.130829 0 1.001729 0 +H H13 1 0.12604899 0.86800161 0.44941660 1 0 0.125335 0 0.941772 0 0 0.13353 0 1.000447 0 0 0.137381 0 0.998958 0 0 0.112801 0.130805 0 1.001758 0 +H H14 1 0.63192688 0.29597026 0.58822225 1 0 0.120046 0 0.977065 0 0 0.125902 0 1.044043 0 0 0.130836 0 1.038714 0 0 0.107794 0.122347 0 1.047924 0 +H H15 1 0.36806353 0.70402645 0.41177605 1 0 0.120116 0 0.976869 0 0 0.125838 0 1.044 0 0 0.130822 0 1.038615 0 0 0.107776 0.12228 0 1.047894 0 +H H16 1 0.26922048 0.79254047 0.22687617 1 0 0.404917 0 0.905842 0 0 0.371486 0 0.978637 0 0 0.381784 0 0.963803 0 0 0.281518 0.364464 0 0.988699 0 +H H17 1 0.73078871 0.20746310 0.77312206 1 0 0.404986 0 0.90576 0 0 0.371561 0 0.97854 0 0 0.381863 0 0.963699 0 0 0.281572 0.36454 0 0.988601 0 +H H18 1 0.25453619 0.62346554 0.19514097 1 0 0.42323 0 0.876277 0 0 0.395666 0 0.934264 0 0 0.405444 0 0.92021 0 0 0.287327 0.388791 0 0.944143 0 +H H19 1 0.74547346 0.37653914 0.80485817 1 0 0.423236 0 0.876278 0 0 0.395664 0 0.934278 0 0 0.405446 0 0.920218 0 0 0.28732 0.388786 0 0.94416 0 +C C20 1 0.46921095 0.41711010 0.16461457 1 0 0.66087 0 3.900354 0 0 0.606037 0 4.190443 0 0 0.640707 0 4.186099 0 0 0.205715 0.582701 0 4.192211 0 +C C21 1 0.53078724 0.58289005 0.83538271 1 0 0.661059 0 3.900115 0 0 0.606216 0 4.190221 0 0 0.640888 0 4.185877 0 0 0.205853 0.582888 0 4.19198 0 +C C22 1 0.25321590 0.29365288 0.14113281 1 0 -0.07174 0 3.693405 0 0 -0.056298 0 3.932338 0 0 -0.063529 0 3.948663 0 0 0.00567 -0.052046 0 3.921722 0 +C C23 1 0.74677794 0.70634832 0.85886755 1 0 -0.071828 0 3.693331 0 0 -0.056407 0 3.932264 0 0 -0.063647 0 3.948603 0 0 0.005604 -0.052157 0 3.921658 0 +C C24 1 0.08319865 0.30073029 0.05098384 1 0 -0.056386 0 3.716675 0 0 -0.088237 0 3.979373 0 0 -0.082632 0 3.99137 0 0 -0.076031 -0.092342 0 3.972386 0 +C C25 1 0.91679543 0.69926754 0.94901649 1 0 -0.056356 0 3.716756 0 0 -0.088179 0 3.979423 0 0 -0.082573 0 3.991431 0 0 -0.076003 -0.092285 0 3.972442 0 +C C26 1 0.88921729 0.18102459 0.03004807 1 0 -0.060736 0 3.727719 0 0 -0.076277 0 3.984662 0 0 -0.079637 0 4.000567 0 0 -0.07282 -0.074046 0 3.974201 0 +C C27 1 0.11077910 0.81897102 0.96995156 1 0 -0.06077 0 3.727835 0 0 -0.076319 0 3.984827 0 0 -0.079691 0 4.000717 0 0 -0.072825 -0.074088 0 3.974364 0 +C C28 1 0.86727005 0.05806893 0.09813049 1 0 0.017085 0 3.605996 0 0 -0.029437 0 3.875637 0 0 -0.022375 0 3.887686 0 0 0.038798 -0.034669 0 3.868041 0 +C C29 1 0.13273046 0.94192893 0.90187037 1 0 0.017127 0 3.606017 0 0 -0.029389 0 3.875646 0 0 -0.022337 0 3.887723 0 0 0.038792 -0.034616 0 3.868046 0 +C C30 1 0.22263461 0.16999583 0.21158845 1 0 0.10692 0 3.628478 0 0 0.08712 0 3.878717 0 0 0.096467 0 3.890412 0 0 0.129435 0.081577 0 3.870619 0 +C C31 1 0.77737297 0.83000775 0.78840879 1 0 0.10692 0 3.628607 0 0 0.087157 0 3.87879 0 0 0.096516 0 3.89046 0 0 0.129468 0.081605 0 3.870707 0 +C C32 1 0.38599990 0.15825349 0.31443808 1 0 0.09504 0 3.629152 0 0 0.075477 0 3.879165 0 0 0.085013 0 3.891717 0 0 0.122557 0.069471 0 3.870348 0 +C C33 1 0.61400148 0.84175449 0.68556300 1 0 0.094947 0 3.629376 0 0 0.075421 0 3.879401 0 0 0.084985 0 3.89195 0 0 0.122527 0.069402 0 3.870595 0 +C C34 1 0.68212051 0.05177269 0.38387737 1 0 0.024187 0 3.566761 0 0 -0.017826 0 3.829093 0 0 -0.010507 0 3.84036 0 0 0.036759 -0.022137 0 3.821422 0 +C C35 1 0.31787973 0.94822861 0.61611924 1 0 0.024102 0 3.566908 0 0 -0.01794 0 3.829313 0 0 -0.010624 0 3.840587 0 0 0.036651 -0.022247 0 3.821632 0 +C C36 1 0.73476443 0.14022077 0.48545337 1 0 -0.090568 0 3.765391 0 0 -0.105761 0 4.030844 0 0 -0.110748 0 4.048838 0 0 -0.083614 -0.103209 0 4.019674 0 +C C37 1 0.26523172 0.85977817 0.51454886 1 0 -0.09059 0 3.765593 0 0 -0.105671 0 4.030928 0 0 -0.110658 0 4.048929 0 0 -0.083581 -0.10312 0 4.019767 0 +C C38 1 0.60229380 0.23257040 0.50580299 1 0 -0.07253 0 3.759472 0 0 -0.105453 0 4.026757 0 0 -0.100159 0 4.03859 0 0 -0.084615 -0.10904 0 4.020106 0 +C C39 1 0.39770487 0.76743077 0.49420119 1 0 -0.072519 0 3.759229 0 0 -0.10529 0 4.026514 0 0 -0.100013 0 4.038337 0 0 -0.084552 -0.10889 0 4.019868 0 +C C40 1 0.42498801 0.24098029 0.42016486 1 0 -0.102799 0 3.711034 0 0 -0.086895 0 3.951828 0 0 -0.095876 0 3.970513 0 0 -0.006366 -0.081529 0 3.940228 0 +C C41 1 0.57500700 0.75901973 0.57983986 1 0 -0.102673 0 3.710704 0 0 -0.086906 0 3.951635 0 0 -0.095965 0 3.970428 0 0 -0.006352 -0.081509 0 3.939999 0 +C C42 1 0.27554325 0.33450468 0.44708220 1 0 0.652499 0 3.90174 0 0 0.601822 0 4.184288 0 0 0.636516 0 4.182409 0 0 0.207035 0.577904 0 4.185471 0 +C C43 1 0.72445590 0.66548980 0.55291850 1 0 0.652381 0 3.901596 0 0 0.601729 0 4.184168 0 0 0.636442 0 4.182296 0 0 0.207031 0.577804 0 4.185343 0 +N N44 1 0.03041755 0.05476380 0.18864042 1 0 0.240907 0 3.681506 0 0 0.285977 0 3.941742 0 0 0.286197 0 3.963846 0 0 -0.107433 0.285221 0 3.926626 0 +N N45 1 0.96958202 0.94523966 0.81136130 1 0 0.240879 0 3.681733 0 0 0.285935 0 3.941961 0 0 0.286152 0 3.964069 0 0 -0.107428 0.28518 0 3.926845 0 +N N46 1 0.50782589 0.05866595 0.30086849 1 0 0.25818 0 3.685856 0 0 0.306622 0 3.949079 0 0 0.307052 0 3.968831 0 0 -0.102042 0.30589 0 3.935751 0 +N N47 1 0.49217391 0.94133421 0.69912891 1 0 0.258177 0 3.68581 0 0 0.306632 0 3.949049 0 0 0.307062 0 3.968794 0 0 -0.102056 0.305899 0 3.935723 0 +O O48 1 0.45501199 0.55093090 0.14264077 1 0 -0.634718 0 2.074213 0 0 -0.549361 0 2.327753 0 0 -0.582793 0 2.316365 0 0 -0.322436 -0.525745 0 2.334248 0 +O O49 1 0.54499307 0.44907046 0.85735366 1 0 -0.63474 0 2.074214 0 0 -0.549372 0 2.327757 0 0 -0.582805 0 2.316367 0 0 -0.32245 -0.525757 0 2.334244 0 +O O50 1 0.64569112 0.38266337 0.20192353 1 0 -0.607903 0 1.994652 0 0 -0.548674 0 2.241034 0 0 -0.577727 0 2.233245 0 0 -0.316278 -0.528676 0 2.246084 0 +O O51 1 0.35430247 0.61733345 0.79806904 1 0 -0.607999 0 1.99464 0 0 -0.548761 0 2.241035 0 0 -0.577815 0 2.233242 0 0 -0.316349 -0.528766 0 2.246085 0 +O O52 1 0.00624137 0.94043544 0.25765344 1 0 -0.522178 0 1.91338 0 0 -0.461161 0 2.17501 0 0 -0.490541 0 2.174025 0 0 -0.233286 -0.440284 0 2.175308 0 +O O53 1 0.99376166 0.05956465 0.74234937 1 0 -0.52216 0 1.913509 0 0 -0.461116 0 2.17512 0 0 -0.490498 0 2.174136 0 0 -0.23328 -0.440242 0 2.175422 0 +O O54 1 0.45657413 0.97040938 0.20673338 1 0 -0.537366 0 1.775126 0 0 -0.503416 0 2.00749 0 0 -0.526784 0 2.007387 0 0 -0.230393 -0.486815 0 2.007351 0 +O O55 1 0.54344222 0.02959186 0.79327310 1 0 -0.537392 0 1.775016 0 0 -0.503456 0 2.007374 0 0 -0.526822 0 2.007267 0 0 -0.23039 -0.486853 0 2.007238 0 +O O56 1 0.15833032 0.37594234 0.36219396 1 0 -0.58331 0 2.102535 0 0 -0.508786 0 2.358621 0 0 -0.541404 0 2.352493 0 0 -0.309584 -0.486412 0 2.362451 0 +O O57 1 0.84166354 0.62405879 0.63781068 1 0 -0.583251 0 2.102565 0 0 -0.508706 0 2.358624 0 0 -0.541323 0 2.352489 0 0 -0.309566 -0.486331 0 2.362447 0 +O O58 1 0.28033048 0.36056219 0.55485650 1 0 -0.622526 0 2.099241 0 0 -0.549485 0 2.373388 0 0 -0.581629 0 2.36216 0 0 -0.323103 -0.52668 0 2.380492 0 +O O59 1 0.71966933 0.63943793 0.44514347 1 0 -0.622498 0 2.099297 0 0 -0.549442 0 2.373418 0 0 -0.581585 0 2.36219 0 0 -0.3231 -0.526635 0 2.380522 0 +O O60 1 0.17386852 0.68752352 0.22803113 1 0 -0.84988 0 1.921171 0 0 -0.784131 0 2.127671 0 0 -0.808112 0 2.093665 0 0 -0.596376 -0.767267 0 2.151046 0 +O O61 1 0.82614435 0.31248117 0.77196912 1 0 -0.849922 0 1.921126 0 0 -0.784205 0 2.127628 0 0 -0.808185 0 2.093603 0 0 -0.596426 -0.767341 0 2.151004 0 diff --git a/qmof_database/relaxed_structures/qmof-95f2218.cif b/qmof_database/relaxed_structures/qmof-95f2218.cif new file mode 100644 index 0000000000000000000000000000000000000000..ed37a016af7310a9065698e352cca0b03ed945ee --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-95f2218.cif @@ -0,0 +1,101 @@ +# generated using pymatgen +data_CdH8(C5N4)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.65328309 +_cell_length_b 9.51957131 +_cell_length_c 9.51960056 +_cell_angle_alpha 101.12259310 +_cell_angle_beta 91.04365126 +_cell_angle_gamma 91.04347547 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH8(C5N4)2 +_chemical_formula_sum 'Cd2 H16 C20 N16' +_cell_volume 591.36889613 +_cell_formula_units_Z 2 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cd Cd0 1 0.74999913 0.56447747 0.43552118 1 0 1.029677 0 1.850062 0 0 0.835105 0 2.31455 0 0 0.882753 0 2.27628 0 0 0.787905 0.801038 0 2.340258 0 +Cd Cd1 1 0.24999979 0.43552228 0.56447732 1 0 1.029676 0 1.850061 0 0 0.835104 0 2.314546 0 0 0.882752 0 2.276278 0 0 0.787909 0.801039 0 2.340256 0 +H H2 1 0.88910505 0.96167614 0.11200658 1 0 0.1067 0 0.952633 0 0 0.117622 0 1.013484 0 0 0.120367 0 1.012383 0 0 0.110215 0.115888 0 1.013993 0 +H H3 1 0.61089706 0.88799227 0.03832207 1 0 0.106667 0 0.952647 0 0 0.117605 0 1.013477 0 0 0.12035 0 1.012376 0 0 0.110209 0.115871 0 1.013988 0 +H H4 1 0.11089836 0.03832255 0.88799283 1 0 0.106681 0 0.952641 0 0 0.117616 0 1.013483 0 0 0.120362 0 1.012382 0 0 0.110206 0.115886 0 1.013991 0 +H H5 1 0.38910190 0.11200855 0.96167768 1 0 0.106693 0 0.952638 0 0 0.117613 0 1.013492 0 0 0.120359 0 1.012391 0 0 0.110218 0.115882 0 1.014002 0 +H H6 1 0.13969901 0.77143673 0.52390102 1 0 0.066604 0 0.996953 0 0 0.068597 0 1.074253 0 0 0.070188 0 1.07381 0 0 0.107792 0.067542 0 1.074513 0 +H H7 1 0.36029825 0.47610064 0.22856336 1 0 0.066603 0 0.996972 0 0 0.06859 0 1.074282 0 0 0.070179 0 1.073838 0 0 0.10779 0.067535 0 1.074536 0 +H H8 1 0.86029407 0.22856842 0.47610471 1 0 0.066629 0 0.996843 0 0 0.068582 0 1.074206 0 0 0.070167 0 1.073758 0 0 0.107784 0.067481 0 1.074499 0 +H H9 1 0.63970369 0.52389910 0.77143517 1 0 0.066664 0 0.996924 0 0 0.06862 0 1.074246 0 0 0.070208 0 1.073801 0 0 0.107797 0.067551 0 1.074516 0 +H H10 1 0.34485548 0.96236962 0.43897998 1 0 0.102036 0 0.95053 0 0 0.109533 0 1.015858 0 0 0.112449 0 1.01508 0 0 0.104576 0.107538 0 1.016379 0 +H H11 1 0.15514394 0.56102053 0.03762807 1 0 0.102041 0 0.950495 0 0 0.109525 0 1.015842 0 0 0.112442 0 1.015062 0 0 0.10455 0.107516 0 1.016372 0 +H H12 1 0.65514198 0.03763123 0.56102290 1 0 0.102048 0 0.950485 0 0 0.109537 0 1.015822 0 0 0.112452 0 1.015044 0 0 0.104568 0.107536 0 1.016351 0 +H H13 1 0.84485940 0.43897600 0.96236884 1 0 0.102081 0 0.950419 0 0 0.109551 0 1.015788 0 0 0.112467 0 1.015006 0 0 0.104557 0.107522 0 1.01634 0 +H H14 1 0.21199428 0.05892547 0.22819295 1 0 0.09322 0 0.967404 0 0 0.099807 0 1.034086 0 0 0.101719 0 1.033368 0 0 0.103473 0.098166 0 1.034822 0 +H H15 1 0.28800730 0.77180649 0.94107205 1 0 0.093234 0 0.967416 0 0 0.099828 0 1.034079 0 0 0.101739 0 1.033362 0 0 0.103495 0.098184 0 1.034816 0 +H H16 1 0.78800765 0.94107430 0.77180769 1 0 0.093236 0 0.967388 0 0 0.099822 0 1.034066 0 0 0.101734 0 1.03335 0 0 0.103477 0.098179 0 1.034806 0 +H H17 1 0.71199310 0.22819219 0.05892627 1 0 0.093228 0 0.967393 0 0 0.099814 0 1.034073 0 0 0.101725 0 1.033356 0 0 0.103469 0.098173 0 1.034813 0 +C C18 1 0.84556941 0.81201011 0.25432367 1 0 0.183524 0 3.745972 0 0 0.179808 0 3.983783 0 0 0.186595 0 4.003855 0 0 0.123873 0.175208 0 3.970173 0 +C C19 1 0.65443116 0.74567473 0.18798775 1 0 0.183617 0 3.745816 0 0 0.179837 0 3.983682 0 0 0.186661 0 4.003715 0 0 0.123885 0.175237 0 3.970071 0 +C C20 1 0.15442955 0.18799073 0.74567713 1 0 0.183521 0 3.746019 0 0 0.179768 0 3.98388 0 0 0.186583 0 4.003911 0 0 0.123863 0.17517 0 3.970261 0 +C C21 1 0.34556931 0.25432609 0.81201202 1 0 0.183605 0 3.745835 0 0 0.179832 0 3.983714 0 0 0.186646 0 4.003744 0 0 0.123865 0.175237 0 3.970097 0 +C C22 1 0.94826903 0.92083203 0.20292531 1 0 -0.121326 0 3.694272 0 0 -0.143616 0 3.947162 0 0 -0.150398 0 3.968463 0 0 -0.072447 -0.139214 0 3.932628 0 +C C23 1 0.55173350 0.79707414 0.07916614 1 0 -0.121287 0 3.694191 0 0 -0.143568 0 3.947101 0 0 -0.15036 0 3.968395 0 0 -0.072457 -0.139172 0 3.932573 0 +C C24 1 0.05173143 0.07916881 0.79707550 1 0 -0.121346 0 3.694348 0 0 -0.143639 0 3.94725 0 0 -0.150432 0 3.968546 0 0 -0.072467 -0.139239 0 3.932719 0 +C C25 1 0.44826843 0.20292561 0.92083239 1 0 -0.121359 0 3.694264 0 0 -0.143635 0 3.947175 0 0 -0.150427 0 3.968468 0 0 -0.07247 -0.139231 0 3.932642 0 +C C26 1 0.09222769 0.81604723 0.43194751 1 0 0.132777 0 3.73056 0 0 0.102016 0 3.985837 0 0 0.108548 0 4.005547 0 0 0.041808 0.097727 0 3.972382 0 +C C27 1 0.40777263 0.56805206 0.18395110 1 0 0.132745 0 3.730544 0 0 0.10198 0 3.985829 0 0 0.108514 0 4.005539 0 0 0.041792 0.09769 0 3.972364 0 +C C28 1 0.90776984 0.18395577 0.56805682 1 0 0.132798 0 3.7304 0 0 0.102053 0 3.985668 0 0 0.108597 0 4.005369 0 0 0.041818 0.097804 0 3.972224 0 +C C29 1 0.59222926 0.43194660 0.81604618 1 0 0.132762 0 3.730626 0 0 0.102044 0 3.985873 0 0 0.108584 0 4.00558 0 0 0.041846 0.09777 0 3.972415 0 +C C30 1 0.20375811 0.92236251 0.38494908 1 0 -0.104359 0 3.714667 0 0 -0.119619 0 3.968685 0 0 -0.12619 0 3.991074 0 0 -0.083581 -0.115408 0 3.95357 0 +C C31 1 0.29624271 0.61505157 0.07763461 1 0 -0.104295 0 3.714619 0 0 -0.119538 0 3.96862 0 0 -0.126109 0 3.991008 0 0 -0.083533 -0.115314 0 3.953508 0 +C C32 1 0.79623939 0.07763941 0.61505401 1 0 -0.104318 0 3.714588 0 0 -0.11956 0 3.968585 0 0 -0.126133 0 3.990971 0 0 -0.083546 -0.115343 0 3.953465 0 +C C33 1 0.70376217 0.38494602 0.92236146 1 0 -0.104347 0 3.714587 0 0 -0.119594 0 3.968579 0 0 -0.126167 0 3.990966 0 0 -0.083574 -0.115348 0 3.953471 0 +C C34 1 0.12925300 0.97570674 0.26840093 1 0 -0.005155 0 3.721532 0 0 -0.022535 0 3.971223 0 0 -0.020048 0 3.99191 0 0 -0.068172 -0.02369 0 3.956944 0 +C C35 1 0.37074976 0.73159905 0.02429007 1 0 -0.005246 0 3.721608 0 0 -0.022637 0 3.971307 0 0 -0.02015 0 3.991993 0 0 -0.068202 -0.023789 0 3.957026 0 +C C36 1 0.87074744 0.02429304 0.73160180 1 0 -0.005195 0 3.721493 0 0 -0.022575 0 3.971176 0 0 -0.020087 0 3.991862 0 0 -0.068155 -0.023731 0 3.956907 0 +C C37 1 0.62925514 0.26839962 0.97570725 1 0 -0.005235 0 3.721555 0 0 -0.02261 0 3.971237 0 0 -0.020122 0 3.991923 0 0 -0.068167 -0.023764 0 3.956954 0 +N N38 1 0.04440858 0.34313748 0.24321881 1 0 0.39731 0 4.23189 0 0 0.430916 0 4.507708 0 0 0.447101 0 4.536265 0 0 0.080035 0.42018 0 4.487754 0 +N N39 1 0.45559147 0.75678028 0.65686278 1 0 0.397309 0 4.231739 0 0 0.430911 0 4.507571 0 0 0.447096 0 4.536126 0 0 0.080026 0.420173 0 4.487622 0 +N N40 1 0.95559329 0.65686007 0.75677407 1 0 0.39728 0 4.231786 0 0 0.430882 0 4.507618 0 0 0.447068 0 4.536178 0 0 0.08011 0.420143 0 4.487667 0 +N N41 1 0.54440602 0.24322163 0.34313925 1 0 0.397319 0 4.231689 0 0 0.430926 0 4.5075 0 0 0.447114 0 4.536056 0 0 0.080128 0.420192 0 4.487542 0 +N N42 1 0.91869297 0.76233366 0.36825211 1 0 -0.368934 0 3.259238 0 0 -0.295373 0 3.51503 0 0 -0.314285 0 3.534012 0 0 -0.330099 -0.282346 0 3.501717 0 +N N43 1 0.58130615 0.63174709 0.23766497 1 0 -0.368957 0 3.259231 0 0 -0.295378 0 3.515046 0 0 -0.314299 0 3.534016 0 0 -0.330102 -0.28235 0 3.501733 0 +N N44 1 0.08130456 0.23766933 0.63175117 1 0 -0.36896 0 3.259191 0 0 -0.29539 0 3.515002 0 0 -0.314308 0 3.533964 0 0 -0.330117 -0.282364 0 3.501672 0 +N N45 1 0.41869582 0.36825374 0.76233481 1 0 -0.368981 0 3.259282 0 0 -0.295402 0 3.515067 0 0 -0.314325 0 3.534039 0 0 -0.330105 -0.282379 0 3.501757 0 +N N46 1 0.01653750 0.40963035 0.36231193 1 0 -0.613339 0 2.755303 0 0 -0.562707 0 3.062738 0 0 -0.588687 0 3.069076 0 0 -0.325323 -0.544606 0 3.057448 0 +N N47 1 0.48346272 0.63768894 0.59037025 1 0 -0.613317 0 2.755272 0 0 -0.562697 0 3.062716 0 0 -0.588674 0 3.069053 0 0 -0.325312 -0.544601 0 3.057449 0 +N N48 1 0.98346306 0.59037373 0.63769264 1 0 -0.613265 0 2.755532 0 0 -0.562659 0 3.063001 0 0 -0.588626 0 3.069336 0 0 -0.325363 -0.54457 0 3.057741 0 +N N49 1 0.51653615 0.36230868 0.40962996 1 0 -0.613324 0 2.755364 0 0 -0.562707 0 3.062811 0 0 -0.58868 0 3.069147 0 0 -0.325381 -0.544617 0 3.05754 0 +N N50 1 0.07439568 0.27897563 0.12832950 1 0 -0.383905 0 2.405252 0 0 -0.381966 0 2.636841 0 0 -0.388712 0 2.64742 0 0 -0.186082 -0.377474 0 2.629905 0 +N N51 1 0.42560393 0.87167123 0.72102634 1 0 -0.383916 0 2.405102 0 0 -0.381983 0 2.636705 0 0 -0.388731 0 2.647284 0 0 -0.186083 -0.377475 0 2.629748 0 +N N52 1 0.92560038 0.72102845 0.87167606 1 0 -0.383971 0 2.404821 0 0 -0.382038 0 2.636424 0 0 -0.388796 0 2.647008 0 0 -0.186158 -0.377525 0 2.629459 0 +N N53 1 0.57439491 0.12832531 0.27897262 1 0 -0.383949 0 2.404956 0 0 -0.382018 0 2.636558 0 0 -0.388772 0 2.647138 0 0 -0.186146 -0.377508 0 2.629596 0 diff --git a/qmof_database/relaxed_structures/qmof-96eb05f.cif b/qmof_database/relaxed_structures/qmof-96eb05f.cif new file mode 100644 index 0000000000000000000000000000000000000000..3d69e1f1caa606ed55c9ca2629c4d2aa0aa8b190 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-96eb05f.cif @@ -0,0 +1,205 @@ +# generated using pymatgen +data_ZnH15C20N2O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.42488479 +_cell_length_b 14.91000806 +_cell_length_c 17.03042343 +_cell_angle_alpha 90.00051724 +_cell_angle_beta 95.04408181 +_cell_angle_gamma 89.99999105 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH15C20N2O5 +_chemical_formula_sum 'Zn4 H60 C80 N8 O20' +_cell_volume 1878.05327080 +_cell_formula_units_Z 4 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.74688452 0.85079793 0.31968992 1 1.247866 0 0.689086 0.750726 0 2.370943 0 +Zn Zn1 1 0.75311503 0.35079748 0.18030920 1 1.247898 0 0.689179 0.750933 0 2.370932 0 +Zn Zn2 1 0.25310902 0.14920461 0.68030902 1 1.247863 0 0.689136 0.750837 0 2.37107 0 +Zn Zn3 1 0.24688656 0.64920706 0.81969186 1 1.247896 0 0.689093 0.750754 0 2.371154 0 +H H4 1 0.02033613 0.95175017 0.42665822 1 0.14938 0 0.121925 0.104076 0 1.012007 0 +H H5 1 0.47967550 0.45175263 0.07334343 1 0.149562 0 0.121919 0.104105 0 1.012051 0 +H H6 1 0.97967888 0.04824231 0.57334695 1 0.149731 0 0.121902 0.104053 0 1.011938 0 +H H7 1 0.52032213 0.54825058 0.92665451 1 0.14968 0 0.121952 0.104132 0 1.01202 0 +H H8 1 0.70967791 0.01085153 0.21963333 1 0.128376 0 0.120498 0.093101 0 1.014906 0 +H H9 1 0.79032642 0.51085693 0.28036918 1 0.128416 0 0.120458 0.09305 0 1.014906 0 +H H10 1 0.29034522 0.98914833 0.78037162 1 0.128372 0 0.120501 0.09311 0 1.014696 0 +H H11 1 0.20966172 0.48914896 0.71962952 1 0.128342 0 0.120488 0.093077 0 1.014796 0 +H H12 1 0.92461839 0.12672853 0.18236504 1 0.114833 0 0.115042 0.127097 0 1.003126 0 +H H13 1 0.57539295 0.62673903 0.31763576 1 0.114475 0 0.11509 0.127216 0 1.003007 0 +H H14 1 0.07541832 0.87325925 0.81763874 1 0.114393 0 0.115144 0.127331 0 1.002847 0 +H H15 1 0.42459520 0.37326619 0.68236235 1 0.114574 0 0.115121 0.127287 0 1.00293 0 +H H16 1 0.24758797 0.06801140 0.40086376 1 0.107288 0 0.117247 0.124717 0 0.986437 0 +H H17 1 0.25242867 0.56802031 0.09913155 1 0.107738 0 0.117251 0.124847 0 0.986364 0 +H H18 1 0.75244474 0.93197236 0.59913809 1 0.107304 0 0.117228 0.124595 0 0.986477 0 +H H19 1 0.74756637 0.43198558 0.90086275 1 0.107724 0 0.117177 0.124547 0 0.986498 0 +H H20 1 0.10243600 0.22321800 0.16013560 1 0.139166 0 0.109046 0.12522 0 1.054636 0 +H H21 1 0.39756997 0.72322736 0.33986223 1 0.139094 0 0.109039 0.125198 0 1.054709 0 +H H22 1 0.89758448 0.77677246 0.83986747 1 0.138973 0 0.109033 0.125153 0 1.054787 0 +H H23 1 0.60242114 0.27677853 0.66012779 1 0.139022 0 0.109057 0.12522 0 1.05474 0 +H H24 1 0.46506541 0.12160602 0.35358383 1 0.095971 0 0.115976 0.124349 0 0.986423 0 +H H25 1 0.03494719 0.62161611 0.14641349 1 0.096102 0 0.115969 0.124305 0 0.986564 0 +H H26 1 0.53496465 0.87838243 0.64641614 1 0.095158 0 0.115943 0.124352 0 0.986491 0 +H H27 1 0.96503707 0.37839045 0.85357917 1 0.095035 0 0.115945 0.124339 0 0.986517 0 +H H28 1 0.35754366 0.31181800 0.11933453 1 0.114762 0 0.121051 0.096369 0 0.999251 0 +H H29 1 0.14246239 0.81182713 0.38066518 1 0.114841 0 0.121081 0.09641 0 0.999083 0 +H H30 1 0.64247010 0.68817582 0.88066707 1 0.114796 0 0.121068 0.096389 0 0.999089 0 +H H31 1 0.85753131 0.18817541 0.61932848 1 0.114757 0 0.121072 0.096412 0 0.99899 0 +H H32 1 0.69984662 0.22278748 0.30824412 1 0.137862 0 0.119986 0.100122 0 1.006625 0 +H H33 1 0.80016095 0.72279600 0.19175198 1 0.137955 0 0.120004 0.10015 0 1.006585 0 +H H34 1 0.30017674 0.77720567 0.69175378 1 0.138143 0 0.119985 0.100148 0 1.006536 0 +H H35 1 0.19982594 0.27721056 0.80824314 1 0.138043 0 0.119958 0.100139 0 1.006605 0 +H H36 1 0.12735137 0.95928012 0.18872216 1 0.117797 0 0.101658 0.115096 0 1.052546 0 +H H37 1 0.37264785 0.45927833 0.31128722 1 0.117948 0 0.10165 0.115126 0 1.052465 0 +H H38 1 0.87264473 0.04072375 0.81128158 1 0.117372 0 0.101645 0.115111 0 1.052524 0 +H H39 1 0.62735093 0.54072555 0.68871723 1 0.116711 0 0.10168 0.115133 0 1.052562 0 +H H40 1 0.94885153 0.81856655 0.97375096 1 0.068375 0 0.103339 0.11338 0 1.048816 0 +H H41 1 0.55114047 0.31855247 0.52624931 1 0.068117 0 0.103387 0.113482 0 1.048924 0 +H H42 1 0.05114340 0.18144537 0.02624686 1 0.068172 0 0.103393 0.11351 0 1.048832 0 +H H43 1 0.44885163 0.68144537 0.47375250 1 0.06831 0 0.103379 0.113479 0 1.048854 0 +H H44 1 0.46853333 0.76071166 0.09453245 1 0.100835 0 0.101774 0.110348 0 1.029427 0 +H H45 1 0.03145782 0.26070683 0.40546503 1 0.100796 0 0.101813 0.110371 0 1.029215 0 +H H46 1 0.53145743 0.23929222 0.90546872 1 0.100797 0 0.101827 0.110375 0 1.029246 0 +H H47 1 0.96853848 0.73929302 0.59453227 1 0.100801 0 0.101803 0.110371 0 1.029227 0 +H H48 1 0.66993767 0.86478835 0.02177945 1 0.041673 0 0.099378 0.06755 0 0.982583 0 +H H49 1 0.83006711 0.36478089 0.47822647 1 0.041767 0 0.099371 0.067534 0 0.98263 0 +H H50 1 0.33005976 0.13521687 0.97822494 1 0.041629 0 0.099418 0.067611 0 0.982579 0 +H H51 1 0.16993461 0.63521359 0.52177049 1 0.041666 0 0.099421 0.067551 0 0.982592 0 +H H52 1 0.77689684 0.94401646 0.96169941 1 0.043664 0 0.096036 0.061451 0 0.99889 0 +H H53 1 0.72309118 0.44400987 0.53830461 1 0.043701 0 0.096001 0.061458 0 0.998939 0 +H H54 1 0.22307359 0.05599211 0.03830261 1 0.043543 0 0.095988 0.061432 0 0.99888 0 +H H55 1 0.27691849 0.55598462 0.46169797 1 0.043719 0 0.096024 0.061486 0 0.998909 0 +H H56 1 0.63999636 0.06968555 0.03299276 1 0.050931 0 0.090095 0.090209 0 1.008904 0 +H H57 1 0.85998362 0.56967878 0.46701207 1 0.050313 0 0.090089 0.090188 0 1.008972 0 +H H58 1 0.35996845 0.93031632 0.96701606 1 0.050733 0 0.090123 0.090299 0 1.008805 0 +H H59 1 0.14001942 0.43031504 0.53298611 1 0.050684 0 0.090114 0.090239 0 1.008908 0 +H H60 1 0.52781868 0.99129568 0.09021206 1 0.024341 0 0.090362 0.087888 0 1.004576 0 +H H61 1 0.97216342 0.49129220 0.40978975 1 0.024699 0 0.090296 0.087843 0 1.004538 0 +H H62 1 0.47215703 0.00870082 0.90979431 1 0.024806 0 0.090307 0.0879 0 1.004577 0 +H H63 1 0.02783831 0.50870295 0.59020720 1 0.024744 0 0.090289 0.087838 0 1.004612 0 +C C64 1 0.00627282 0.99305504 0.37363083 1 0.48631 0 0.051343 0.091011 0 3.921341 0 +C C65 1 0.49373481 0.49305402 0.12637097 1 0.486205 0 0.051346 0.091002 0 3.921356 0 +C C66 1 0.99374082 0.00694213 0.62637487 1 0.481631 0 0.051427 0.091151 0 3.921059 0 +C C67 1 0.50626416 0.50694785 0.87362762 1 0.481972 0 0.051406 0.090955 0 3.921291 0 +C C68 1 0.83153229 0.02586713 0.25762728 1 0.441394 0 0.051518 0.097556 0 3.936101 0 +C C69 1 0.66847347 0.52587149 0.24237365 1 0.44094 0 0.051506 0.097603 0 3.936257 0 +C C70 1 0.16848413 0.97413004 0.74237619 1 0.440758 0 0.051455 0.097537 0 3.935956 0 +C C71 1 0.33152005 0.47413306 0.75762588 1 0.440838 0 0.051495 0.097542 0 3.936189 0 +C C72 1 0.95300822 0.09101320 0.23782354 1 0.015135 0 -0.071466 -0.158365 0 3.907379 0 +C C73 1 0.54700444 0.59101978 0.26217644 1 0.015803 0 -0.071475 -0.15853 0 3.90753 0 +C C74 1 0.04702045 0.90897793 0.76217753 1 0.015808 0 -0.071472 -0.158562 0 3.907415 0 +C C75 1 0.45298238 0.40898343 0.73782103 1 0.015744 0 -0.071463 -0.158443 0 3.907376 0 +C C76 1 0.11345490 0.10501818 0.28643057 1 -0.000532 0 0.02606 0.114785 0 3.931477 0 +C C77 1 0.38655895 0.60502221 0.21356901 1 -0.000339 0 0.02606 0.114798 0 3.931544 0 +C C78 1 0.88657507 0.89497363 0.71357232 1 -0.00037 0 0.025922 0.114578 0 3.931706 0 +C C79 1 0.61342922 0.39497831 0.78642851 1 -0.00026 0 0.026008 0.114638 0 3.931818 0 +C C80 1 0.13256220 0.05751287 0.35785968 1 -0.024996 0 -0.063885 -0.127489 0 3.901697 0 +C C81 1 0.36745025 0.55751953 0.14213888 1 -0.025284 0 -0.063849 -0.127626 0 3.901691 0 +C C82 1 0.86746510 0.94247491 0.64214192 1 -0.020126 0 -0.063831 -0.12732 0 3.901592 0 +C C83 1 0.63254073 0.44248234 0.85785525 1 -0.02107 0 -0.063845 -0.12721 0 3.901715 0 +C C84 1 0.23286521 0.21779899 0.19439672 1 -0.033548 0 -0.077589 -0.164085 0 3.907363 0 +C C85 1 0.26714075 0.71780734 0.30560106 1 -0.032664 0 -0.077651 -0.16421 0 3.907192 0 +C C86 1 0.76715528 0.78219483 0.80560634 1 -0.032772 0 -0.077567 -0.16402 0 3.907121 0 +C C87 1 0.73285034 0.28219654 0.69438954 1 -0.032828 0 -0.077568 -0.163971 0 3.907224 0 +C C88 1 0.43191320 0.16393773 0.30233350 1 0.055075 0 -0.070182 -0.147946 0 3.922341 0 +C C89 1 0.06809412 0.66394700 0.19766157 1 0.05464 0 -0.070114 -0.147839 0 3.92226 0 +C C90 1 0.56811008 0.83605072 0.69766675 1 0.055574 0 -0.070052 -0.147905 0 3.922289 0 +C C91 1 0.93189558 0.33605956 0.80233015 1 0.055899 0 -0.069978 -0.147717 0 3.922174 0 +C C92 1 0.25928947 0.16303209 0.26144207 1 -0.033006 0 0.021382 0.111768 0 3.946779 0 +C C93 1 0.24071639 0.66303774 0.23855645 1 -0.032814 0 0.021368 0.111902 0 3.946401 0 +C C94 1 0.74072972 0.83695904 0.73855917 1 -0.032947 0 0.02148 0.111971 0 3.946449 0 +C C95 1 0.75926785 0.33696613 0.76143680 1 -0.032897 0 0.02148 0.111772 0 3.946524 0 +C C96 1 0.37441594 0.26975726 0.17170723 1 0.464494 0 0.051657 0.103949 0 3.927199 0 +C C97 1 0.12558869 0.76976451 0.32829267 1 0.463535 0 0.051657 0.103908 0 3.927016 0 +C C98 1 0.62560052 0.73023455 0.82829507 1 0.464193 0 0.051623 0.10388 0 3.926769 0 +C C99 1 0.87439955 0.23023937 0.67170251 1 0.464185 0 0.051512 0.103672 0 3.927033 0 +C C100 1 0.56557946 0.21905695 0.27692414 1 0.406886 0 0.047679 0.089876 0 3.935279 0 +C C101 1 0.93442950 0.71906510 0.22307082 1 0.406584 0 0.047583 0.089705 0 3.935259 0 +C C102 1 0.43444386 0.78093620 0.72307493 1 0.407196 0 0.047424 0.08969 0 3.935428 0 +C C103 1 0.06555739 0.28094146 0.77692430 1 0.407072 0 0.047416 0.089553 0 3.935386 0 +C C104 1 0.44851439 0.87954254 0.21740183 1 1.558136 0 0.191211 0.552106 0 4.245188 0 +C C105 1 0.05148763 0.37954048 0.28260059 1 1.558128 0 0.191217 0.55198 0 4.245421 0 +C C106 1 0.55149267 0.12045866 0.78259771 1 1.558026 0 0.191222 0.552024 0 4.245488 0 +C C107 1 0.94850986 0.62045803 0.71740204 1 1.558178 0 0.191157 0.551971 0 4.245515 0 +C C108 1 0.31103106 0.86184267 0.14905665 1 -0.042313 0 -0.02122 -0.016337 0 4.012295 0 +C C109 1 0.18896288 0.36183728 0.35094351 1 -0.043373 0 -0.021161 -0.016082 0 4.012224 0 +C C110 1 0.68895839 0.13816120 0.85094329 1 -0.043074 0 -0.021154 -0.016043 0 4.012162 0 +C C111 1 0.81103874 0.63816258 0.64905696 1 -0.043445 0 -0.021173 -0.01617 0 4.012256 0 +C C112 1 0.14955173 0.90974672 0.14377000 1 -0.007914 0 -0.094417 -0.201955 0 3.937308 0 +C C113 1 0.35044487 0.40973935 0.35623418 1 -0.007292 0 -0.094454 -0.202122 0 3.937294 0 +C C114 1 0.85044306 0.09025850 0.85623252 1 -0.006851 0 -0.094487 -0.202256 0 3.937382 0 +C C115 1 0.64955132 0.59026184 0.64376663 1 -0.006092 0 -0.094499 -0.202134 0 3.937482 0 +C C116 1 0.01708536 0.89472361 0.08126849 1 0.464945 0 0.08168 0.25512 0 4.077938 0 +C C117 1 0.48291257 0.39471285 0.41873563 1 0.464625 0 0.081822 0.255343 0 4.07789 0 +C C118 1 0.98290268 0.10528295 0.91873314 1 0.464687 0 0.08185 0.25545 0 4.077649 0 +C C119 1 0.51708898 0.60528499 0.58126718 1 0.464617 0 0.081777 0.255241 0 4.077816 0 +C C120 1 0.04783632 0.83125319 0.02340335 1 -0.057603 0 -0.102587 -0.232486 0 3.957708 0 +C C121 1 0.45216293 0.33124235 0.47659857 1 -0.057449 0 -0.102709 -0.232883 0 3.957839 0 +C C122 1 0.95216121 0.16875672 0.97659812 1 -0.057498 0 -0.102706 -0.232839 0 3.957705 0 +C C123 1 0.54783324 0.66875750 0.52340284 1 -0.057662 0 -0.102673 -0.232748 0 3.957613 0 +C C124 1 0.21188929 0.78366169 0.02859866 1 -0.060394 0 -0.025375 -0.02163 0 4.023417 0 +C C125 1 0.28808697 0.28365282 0.47140010 1 -0.060641 0 -0.025278 -0.021399 0 4.023214 0 +C C126 1 0.78809205 0.21634219 0.97140092 1 -0.060371 0 -0.025331 -0.021561 0 4.023261 0 +C C127 1 0.71190522 0.71634301 0.52859878 1 -0.060612 0 -0.025326 -0.021529 0 4.023251 0 +C C128 1 0.34260188 0.79830720 0.09129640 1 0.019402 0 -0.093102 -0.146435 0 3.979123 0 +C C129 1 0.15740005 0.29830173 0.40870478 1 0.020291 0 -0.093183 -0.146628 0 3.979194 0 +C C130 1 0.65739289 0.20169668 0.90870670 1 0.019945 0 -0.093207 -0.146557 0 3.979019 0 +C C131 1 0.84260294 0.70169812 0.59129516 1 0.020324 0 -0.093187 -0.146533 0 3.978986 0 +C C132 1 0.25408415 0.71968530 0.96485772 1 1.538314 0 0.195039 0.557764 0 4.223826 0 +C C133 1 0.24591297 0.21968203 0.53514085 1 1.537494 0 0.195033 0.557882 0 4.223476 0 +C C134 1 0.74591747 0.28032059 0.03514275 1 1.537907 0 0.195011 0.557757 0 4.22385 0 +C C135 1 0.75408874 0.78031581 0.46485669 1 1.538078 0 0.195033 0.557856 0 4.223674 0 +C C136 1 0.72325269 0.93375543 0.01943637 1 0.410148 0 -0.065825 0.041195 0 3.880467 0 +C C137 1 0.77674139 0.43374801 0.48056903 1 0.409878 0 -0.065772 0.041144 0 3.880739 0 +C C138 1 0.27672990 0.06624845 0.98056678 1 0.40997 0 -0.065845 0.041002 0 3.880717 0 +C C139 1 0.22326161 0.56624581 0.51943032 1 0.409751 0 -0.065808 0.041187 0 3.880705 0 +C C140 1 0.57824796 0.00259035 0.03215366 1 -0.035052 0 -0.167397 -0.174668 0 3.945324 0 +C C141 1 0.92173467 0.50258425 0.46784958 1 -0.0347 0 -0.167347 -0.174635 0 3.945394 0 +C C142 1 0.42172501 0.99741219 0.96785376 1 0.010721 0 -0.167328 -0.174755 0 3.945394 0 +C C143 1 0.07826976 0.49741024 0.53214749 1 0.010637 0 -0.167343 -0.174729 0 3.945466 0 +N N144 1 0.53863418 0.27107469 0.21211195 1 -1.234622 0 -0.325931 -0.230972 0 3.54228 0 +N N145 1 0.96137479 0.77108351 0.28788519 1 -1.234466 0 -0.325895 -0.230818 0 3.542323 0 +N N146 1 0.46138368 0.72891845 0.78788865 1 -1.235494 0 -0.325824 -0.230842 0 3.542237 0 +N N147 1 0.03861889 0.22891902 0.71210906 1 -1.235438 0 -0.325795 -0.23067 0 3.542222 0 +N N148 1 0.86085041 0.97474958 0.32282712 1 -1.262826 0 -0.333814 -0.238158 0 3.585251 0 +N N149 1 0.63915867 0.47475046 0.17717692 1 -1.262904 0 -0.333844 -0.238204 0 3.585396 0 +N N150 1 0.13916594 0.02524960 0.67717870 1 -1.262966 0 -0.333874 -0.238299 0 3.585268 0 +N N151 1 0.36083352 0.52525141 0.82282195 1 -1.263021 0 -0.333923 -0.238265 0 3.585456 0 +O O152 1 0.42374442 0.93988615 0.26635421 1 -1.176608 0 -0.332607 -0.563196 0 2.128825 0 +O O153 1 0.07625757 0.43988828 0.23365221 1 -1.176566 0 -0.332603 -0.563146 0 2.128906 0 +O O154 1 0.57626120 0.06011840 0.73364820 1 -1.176533 0 -0.332589 -0.563146 0 2.129005 0 +O O155 1 0.92373316 0.56011828 0.76635013 1 -1.176588 0 -0.332546 -0.563091 0 2.129092 0 +O O156 1 0.59067202 0.82808383 0.22099525 1 -1.177148 0 -0.338345 -0.556962 0 2.324462 0 +O O157 1 0.90932210 0.32808639 0.27900345 1 -1.177137 0 -0.338412 -0.556992 0 2.32448 0 +O O158 1 0.40932154 0.17191401 0.77900310 1 -1.177052 0 -0.338434 -0.557043 0 2.324434 0 +O O159 1 0.09067957 0.67191480 0.72099526 1 -1.177099 0 -0.338365 -0.556989 0 2.324453 0 +O O160 1 0.39718828 0.67457938 0.97112260 1 -1.185601 0 -0.327103 -0.566626 0 2.153522 0 +O O161 1 0.10279926 0.17457136 0.52887695 1 -1.185393 0 -0.327254 -0.566857 0 2.153175 0 +O O162 1 0.60280236 0.32542382 0.02888267 1 -1.185322 0 -0.327173 -0.56674 0 2.15346 0 +O O163 1 0.89720247 0.82542111 0.47112000 1 -1.185357 0 -0.327189 -0.566786 0 2.153343 0 +O O164 1 0.13711554 0.71653342 0.90315603 1 -1.164534 0 -0.336359 -0.550049 0 2.323971 0 +O O165 1 0.36287872 0.21652875 0.59684709 1 -1.163881 0 -0.336294 -0.55006 0 2.323888 0 +O O166 1 0.86288883 0.28347784 0.09684280 1 -1.164546 0 -0.336328 -0.550013 0 2.32404 0 +O O167 1 0.63712012 0.78347043 0.40315561 1 -1.164433 0 -0.336341 -0.550061 0 2.323931 0 +O O168 1 0.86535402 0.94625071 0.08145060 1 -1.069573 0 -0.182835 -0.209478 0 2.557138 0 +O O169 1 0.63464286 0.44623729 0.41855268 1 -1.069337 0 -0.182877 -0.209387 0 2.557182 0 +O O170 1 0.13463675 0.05376055 0.91855056 1 -1.069465 0 -0.182894 -0.209399 0 2.55699 0 +O O171 1 0.36535598 0.55376122 0.58145002 1 -1.069409 0 -0.18284 -0.209349 0 2.557057 0 diff --git a/qmof_database/relaxed_structures/qmof-9714d1f.cif b/qmof_database/relaxed_structures/qmof-9714d1f.cif new file mode 100644 index 0000000000000000000000000000000000000000..aa32b756451f514320f109781047163c504eb1b8 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-9714d1f.cif @@ -0,0 +1,83 @@ +# generated using pymatgen +data_ZnH2C2IN3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.74149037 +_cell_length_b 9.39432216 +_cell_length_c 9.75806457 +_cell_angle_alpha 89.99955317 +_cell_angle_beta 90.00055165 +_cell_angle_gamma 108.55549270 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH2C2IN3 +_chemical_formula_sum 'Zn4 H8 C8 I4 N12' +_cell_volume 585.86920726 +_cell_formula_units_Z 4 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.46213230 0.67606215 0.43101888 1 0 0.780138 0 2.123141 0 0 0.601208 0 2.589981 0 0 0.641213 0 2.548288 0 0 0.601683 0.573875 0 2.618284 0 +Zn Zn1 1 0.03786435 0.82393674 0.93102089 1 0 0.780164 0 2.123139 0 0 0.601191 0 2.589989 0 0 0.641202 0 2.548295 0 0 0.601683 0.573861 0 2.618299 0 +Zn Zn2 1 0.53786497 0.32393566 0.56898115 1 0 0.780157 0 2.123135 0 0 0.601221 0 2.589947 0 0 0.641226 0 2.548253 0 0 0.601696 0.573887 0 2.618251 0 +Zn Zn3 1 0.96213146 0.17606443 0.06897914 1 0 0.780176 0 2.123114 0 0 0.601214 0 2.589987 0 0 0.641219 0 2.548288 0 0 0.601694 0.573879 0 2.61829 0 +H H4 1 0.65063147 0.00635120 0.30351301 1 0 0.081951 0 0.983635 0 0 0.089772 0 1.053263 0 0 0.092287 0 1.049635 0 0 0.115395 0.087829 0 1.055947 0 +H H5 1 0.84937182 0.49364647 0.80351674 1 0 0.081921 0 0.983639 0 0 0.08975 0 1.053243 0 0 0.092264 0 1.049613 0 0 0.115365 0.087804 0 1.055926 0 +H H6 1 0.34936532 0.99364885 0.69648908 1 0 0.08195 0 0.983636 0 0 0.089767 0 1.053258 0 0 0.092283 0 1.049634 0 0 0.115393 0.087824 0 1.055942 0 +H H7 1 0.15063486 0.50635246 0.19648124 1 0 0.081971 0 0.983579 0 0 0.08978 0 1.053217 0 0 0.092297 0 1.049585 0 0 0.115379 0.087835 0 1.055903 0 +H H8 1 0.77390500 0.61259060 0.18229453 1 0 0.090122 0 0.951955 0 0 0.099274 0 1.019394 0 0 0.101856 0 1.015707 0 0 0.121627 0.097315 0 1.022062 0 +H H9 1 0.72609314 0.88740337 0.68229007 1 0 0.09009 0 0.951949 0 0 0.099233 0 1.019424 0 0 0.101813 0 1.015728 0 0 0.121608 0.097276 0 1.022095 0 +H H10 1 0.22609673 0.38741057 0.81770653 1 0 0.090106 0 0.951964 0 0 0.099257 0 1.019407 0 0 0.101837 0 1.015719 0 0 0.121618 0.097297 0 1.022073 0 +H H11 1 0.27389571 0.11258882 0.31771099 1 0 0.090091 0 0.95195 0 0 0.099231 0 1.01942 0 0 0.101815 0 1.015725 0 0 0.121594 0.09727 0 1.022093 0 +C C12 1 0.77396997 0.72820216 0.18869804 1 0 0.232966 0 3.688424 0 0 0.171934 0 3.957775 0 0 0.187216 0 3.969209 0 0 0.145349 0.161975 0 3.949945 0 +C C13 1 0.72602827 0.77179515 0.68869442 1 0 0.233114 0 3.688339 0 0 0.172069 0 3.957719 0 0 0.187361 0 3.96914 0 0 0.1454 0.162108 0 3.949893 0 +C C14 1 0.22602683 0.27180126 0.81130404 1 0 0.232966 0 3.688425 0 0 0.17192 0 3.957778 0 0 0.187205 0 3.969208 0 0 0.145349 0.161961 0 3.949943 0 +C C15 1 0.27396604 0.22820266 0.31130561 1 0 0.233015 0 3.688487 0 0 0.171966 0 3.95786 0 0 0.187251 0 3.969286 0 0 0.145388 0.162005 0 3.950029 0 +C C16 1 0.70950749 0.92759620 0.24874796 1 0 0.219147 0 3.712447 0 0 0.160934 0 3.975398 0 0 0.1754 0 3.988357 0 0 0.142629 0.15153 0 3.966534 0 +C C17 1 0.79049742 0.57240077 0.74874927 1 0 0.219157 0 3.712368 0 0 0.160945 0 3.975323 0 0 0.175412 0 3.988283 0 0 0.14266 0.151539 0 3.966453 0 +C C18 1 0.29049276 0.07240497 0.75125310 1 0 0.219149 0 3.712484 0 0 0.160909 0 3.975421 0 0 0.175369 0 3.988391 0 0 0.14263 0.151502 0 3.966557 0 +C C19 1 0.20950926 0.42759816 0.25124872 1 0 0.219058 0 3.712301 0 0 0.160849 0 3.975257 0 0 0.175315 0 3.988211 0 0 0.142629 0.151444 0 3.96639 0 +I I20 1 0.18670134 0.80712016 0.45235067 1 0 -0.485319 0 1.048688 0 0 -0.439479 0 1.371944 0 0 -0.457967 0 1.349482 0 0 -0.24597 -0.426283 0 1.387194 0 +I I21 1 0.31331143 0.69288760 0.95234817 1 0 -0.485314 0 1.048642 0 0 -0.439474 0 1.371902 0 0 -0.457962 0 1.349439 0 0 -0.245977 -0.42628 0 1.387151 0 +I I22 1 0.81330138 0.19287989 0.54765346 1 0 -0.485331 0 1.048632 0 0 -0.439502 0 1.371895 0 0 -0.457988 0 1.349429 0 0 -0.245989 -0.426308 0 1.387145 0 +I I23 1 0.68670072 0.30712368 0.04765391 1 0 -0.485331 0 1.048659 0 0 -0.439499 0 1.371933 0 0 -0.457982 0 1.349466 0 0 -0.245982 -0.426304 0 1.387183 0 +N N24 1 0.87865832 0.83591834 0.10267784 1 0 -0.258281 0 3.243785 0 0 -0.184066 0 3.536632 0 0 -0.200704 0 3.549988 0 0 -0.259402 -0.173089 0 3.527671 0 +N N25 1 0.62134478 0.66407944 0.60267641 1 0 -0.258295 0 3.24368 0 0 -0.184111 0 3.536577 0 0 -0.200744 0 3.549928 0 0 -0.259419 -0.173138 0 3.52762 0 +N N26 1 0.12134145 0.16408508 0.89732219 1 0 -0.25826 0 3.243852 0 0 -0.184087 0 3.53672 0 0 -0.20072 0 3.550071 0 0 -0.259416 -0.173104 0 3.52775 0 +N N27 1 0.37865447 0.33591612 0.39732362 1 0 -0.258233 0 3.243809 0 0 -0.184033 0 3.536688 0 0 -0.200669 0 3.550043 0 0 -0.259389 -0.173049 0 3.527716 0 +N N28 1 0.83785350 0.96437073 0.14179259 1 0 -0.25865 0 3.229054 0 0 -0.186035 0 3.517827 0 0 -0.202569 0 3.531717 0 0 -0.260746 -0.175084 0 3.508452 0 +N N29 1 0.66215009 0.53562684 0.64179132 1 0 -0.258599 0 3.228869 0 0 -0.185975 0 3.517637 0 0 -0.202513 0 3.53153 0 0 -0.260721 -0.175023 0 3.508261 0 +N N30 1 0.16214379 0.03563045 0.85820949 1 0 -0.25863 0 3.229025 0 0 -0.185955 0 3.517732 0 0 -0.202493 0 3.531628 0 0 -0.260718 -0.175006 0 3.508359 0 +N N31 1 0.33785461 0.46437096 0.35820564 1 0 -0.258665 0 3.229077 0 0 -0.186062 0 3.517862 0 0 -0.202596 0 3.531752 0 0 -0.260778 -0.175112 0 3.508483 0 +N N32 1 0.66627368 0.78125157 0.28183176 1 0 -0.40208 0 3.285768 0 0 -0.313522 0 3.574954 0 0 -0.336709 0 3.586161 0 0 -0.360558 -0.298044 0 3.567025 0 +N N33 1 0.83372768 0.71874635 0.78183125 1 0 -0.402225 0 3.285888 0 0 -0.313634 0 3.575071 0 0 -0.33684 0 3.586304 0 0 -0.360603 -0.298158 0 3.567147 0 +N N34 1 0.33372607 0.21874849 0.71816930 1 0 -0.402123 0 3.285814 0 0 -0.313522 0 3.574986 0 0 -0.336703 0 3.586175 0 0 -0.360563 -0.298045 0 3.56706 0 +N N35 1 0.16627058 0.28125033 0.21816673 1 0 -0.402073 0 3.285751 0 0 -0.313468 0 3.574881 0 0 -0.336679 0 3.586146 0 0 -0.360542 -0.29799 0 3.566952 0 diff --git a/qmof_database/relaxed_structures/qmof-9e38c97.cif b/qmof_database/relaxed_structures/qmof-9e38c97.cif new file mode 100644 index 0000000000000000000000000000000000000000..40bef0ff8ff98cb0f292f4a7c4b9c6c40ee06c74 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-9e38c97.cif @@ -0,0 +1,147 @@ +# generated using pymatgen +data_ZnH7C12O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.65610922 +_cell_length_b 12.22697414 +_cell_length_c 12.22702552 +_cell_angle_alpha 85.28282691 +_cell_angle_beta 86.55435610 +_cell_angle_gamma 86.55445468 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH7C12O5 +_chemical_formula_sum 'Zn4 H28 C48 O20' +_cell_volume 1136.89410853 +_cell_formula_units_Z 4 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.56595488 0.76466405 0.70225157 1 0 1.198751 0 1.733461 0 0 1.028752 0 2.217993 0 0 1.079399 0 2.148508 0 0 0.71756 0.992807 0 2.266349 0 +Zn Zn1 1 0.93404619 0.29774826 0.23533871 1 0 1.198742 0 1.733489 0 0 1.028731 0 2.218031 0 0 1.079375 0 2.148545 0 0 0.71755 0.992782 0 2.266392 0 +Zn Zn2 1 0.43404692 0.23533673 0.29774878 1 0 1.198746 0 1.733495 0 0 1.028758 0 2.218015 0 0 1.079401 0 2.148529 0 0 0.717569 0.992811 0 2.26639 0 +Zn Zn3 1 0.06595301 0.70225252 0.76466256 1 0 1.198747 0 1.733489 0 0 1.02875 0 2.218041 0 0 1.079396 0 2.148557 0 0 0.717567 0.992804 0 2.266416 0 +H H4 1 0.30603107 0.05268558 0.53814609 1 0 0.113728 0 0.948002 0 0 0.120146 0 1.015491 0 0 0.124434 0 1.011604 0 0 0.107956 0.117067 0 1.018305 0 +H H5 1 0.19397011 0.46185288 0.94731437 1 0 0.113702 0 0.948025 0 0 0.120129 0 1.015513 0 0 0.124416 0 1.011627 0 0 0.107935 0.117048 0 1.018326 0 +H H6 1 0.69397218 0.94731352 0.46185190 1 0 0.113736 0 0.948026 0 0 0.120145 0 1.015524 0 0 0.124433 0 1.011638 0 0 0.107942 0.117068 0 1.018335 0 +H H7 1 0.80603029 0.53814871 0.05268514 1 0 0.113715 0 0.948049 0 0 0.120127 0 1.015549 0 0 0.124415 0 1.011662 0 0 0.107935 0.117051 0 1.018358 0 +H H8 1 0.78868054 0.20927213 0.56027276 1 0 0.119138 0 0.948392 0 0 0.127987 0 1.011162 0 0 0.131974 0 1.00797 0 0 0.10917 0.125105 0 1.013522 0 +H H9 1 0.71131858 0.43972732 0.79072880 1 0 0.119126 0 0.948441 0 0 0.127977 0 1.01121 0 0 0.131964 0 1.008017 0 0 0.109156 0.125091 0 1.013569 0 +H H10 1 0.21131995 0.79072865 0.43972764 1 0 0.119138 0 0.948394 0 0 0.127981 0 1.011167 0 0 0.13197 0 1.007975 0 0 0.109159 0.125098 0 1.013523 0 +H H11 1 0.28868199 0.56027262 0.20927087 1 0 0.119135 0 0.948443 0 0 0.127984 0 1.011214 0 0 0.131971 0 1.008021 0 0 0.109161 0.125103 0 1.013569 0 +H H12 1 0.93050654 0.93878187 0.79361513 1 0 0.12525 0 0.948273 0 0 0.133035 0 1.0148 0 0 0.137005 0 1.011504 0 0 0.111916 0.130157 0 1.017246 0 +H H13 1 0.56949365 0.20638458 0.06121800 1 0 0.125244 0 0.948271 0 0 0.133033 0 1.014799 0 0 0.137003 0 1.011504 0 0 0.111915 0.130154 0 1.017246 0 +H H14 1 0.06949419 0.06121643 0.20638468 1 0 0.125265 0 0.948282 0 0 0.13306 0 1.01479 0 0 0.137028 0 1.011499 0 0 0.111928 0.13018 0 1.017229 0 +H H15 1 0.43050430 0.79361536 0.93878177 1 0 0.125252 0 0.948283 0 0 0.13304 0 1.014803 0 0 0.137006 0 1.011518 0 0 0.111916 0.130162 0 1.017239 0 +H H16 1 0.51004789 0.13340863 0.62686365 1 0 0.06939 0 0.918241 0 0 0.085243 0 0.980729 0 0 0.085285 0 0.979709 0 0 0.107007 0.085155 0 0.98152 0 +H H17 1 0.98995105 0.37313602 0.86659091 1 0 0.069409 0 0.918242 0 0 0.085253 0 0.980723 0 0 0.085295 0 0.979704 0 0 0.107012 0.085148 0 0.981524 0 +H H18 1 0.48995154 0.86658967 0.37313703 1 0 0.069416 0 0.91827 0 0 0.085255 0 0.980736 0 0 0.085297 0 0.979717 0 0 0.107017 0.085154 0 0.981538 0 +H H19 1 0.01004698 0.62686309 0.13340812 1 0 0.069395 0 0.918226 0 0 0.085253 0 0.98071 0 0 0.085297 0 0.979692 0 0 0.106996 0.085164 0 0.981497 0 +H H20 1 0.59027300 0.23736551 0.70202536 1 0 0.051756 0 0.932046 0 0 0.066154 0 0.998632 0 0 0.066059 0 0.998017 0 0 0.099848 0.066176 0 0.999115 0 +H H21 1 0.90972478 0.29797521 0.76263377 1 0 0.051753 0 0.93206 0 0 0.06615 0 0.998633 0 0 0.066057 0 0.998017 0 0 0.099846 0.066171 0 0.999115 0 +H H22 1 0.40972511 0.76263279 0.29797456 1 0 0.051747 0 0.932061 0 0 0.066136 0 0.998627 0 0 0.066043 0 0.998009 0 0 0.099833 0.066154 0 0.999109 0 +H H23 1 0.09027455 0.70202390 0.23736520 1 0 0.051757 0 0.932054 0 0 0.066159 0 0.998637 0 0 0.066067 0 0.998022 0 0 0.099842 0.066177 0 0.999117 0 +H H24 1 0.50512492 0.99760381 0.88219568 1 0 0.099711 0 0.973249 0 0 0.106957 0 1.042352 0 0 0.110351 0 1.040426 0 0 0.101083 0.104524 0 1.043768 0 +H H25 1 0.99487182 0.11780198 0.00239385 1 0 0.09975 0 0.973205 0 0 0.107026 0 1.042278 0 0 0.110423 0 1.04035 0 0 0.101125 0.10459 0 1.043701 0 +H H26 1 0.49487312 0.00239532 0.11780499 1 0 0.099723 0 0.973258 0 0 0.10697 0 1.042359 0 0 0.110365 0 1.040433 0 0 0.101086 0.104533 0 1.043776 0 +H H27 1 0.00512613 0.88219795 0.99760592 1 0 0.099757 0 0.973213 0 0 0.107032 0 1.042285 0 0 0.110434 0 1.040349 0 0 0.101143 0.104598 0 1.043706 0 +H H28 1 0.24999780 0.98272612 0.01727175 1 0 0.092492 0 0.952953 0 0 0.102347 0 1.015007 0 0 0.105384 0 1.013363 0 0 0.101222 0.100128 0 1.016319 0 +H H29 1 0.75000016 0.01727382 0.98272884 1 0 0.092503 0 0.952952 0 0 0.102337 0 1.015041 0 0 0.105369 0 1.013395 0 0 0.10121 0.100118 0 1.016361 0 +H H30 1 0.24999914 0.28256484 0.71743545 1 0 0.097756 0 0.932642 0 0 0.114938 0 0.982233 0 0 0.117242 0 0.982454 0 0 0.102347 0.113252 0 0.982242 0 +H H31 1 0.75000020 0.71743427 0.28256434 1 0 0.097728 0 0.932683 0 0 0.11491 0 0.982268 0 0 0.117213 0 0.982489 0 0 0.102333 0.11322 0 0.982279 0 +C C32 1 0.13249470 0.98534921 0.66956536 1 0 -0.064082 0 3.804345 0 0 -0.03731 0 4.037288 0 0 -0.04707 0 4.063103 0 0 -0.018645 -0.031015 0 4.019983 0 +C C33 1 0.36750460 0.33043312 0.01465083 1 0 -0.064114 0 3.804389 0 0 -0.037314 0 4.037309 0 0 -0.047075 0 4.063127 0 0 -0.018614 -0.031006 0 4.019984 0 +C C34 1 0.86750602 0.01464907 0.33043282 1 0 -0.064104 0 3.804407 0 0 -0.037296 0 4.037312 0 0 -0.047055 0 4.063128 0 0 -0.018598 -0.030986 0 4.019986 0 +C C35 1 0.63249466 0.66956683 0.98534970 1 0 -0.064138 0 3.804362 0 0 -0.037344 0 4.037278 0 0 -0.047104 0 4.063097 0 0 -0.018634 -0.031036 0 4.019951 0 +C C36 1 0.17703660 0.05933199 0.58004318 1 0 -0.079403 0 3.705584 0 0 -0.123978 0 3.965126 0 0 -0.122001 0 3.985035 0 0 -0.082165 -0.125064 0 3.951684 0 +C C37 1 0.32296243 0.41995836 0.94066802 1 0 -0.079328 0 3.70551 0 0 -0.12393 0 3.96508 0 0 -0.121952 0 3.984989 0 0 -0.082139 -0.125016 0 3.951632 0 +C C38 1 0.82296405 0.94066714 0.41995737 1 0 -0.079369 0 3.705631 0 0 -0.123942 0 3.965188 0 0 -0.121964 0 3.985099 0 0 -0.082151 -0.12503 0 3.951742 0 +C C39 1 0.67703799 0.58004325 0.05933313 1 0 -0.079361 0 3.705606 0 0 -0.123947 0 3.965155 0 0 -0.12197 0 3.985065 0 0 -0.082147 -0.12504 0 3.951717 0 +C C40 1 0.05342230 0.14013134 0.54311230 1 0 -0.056373 0 3.781654 0 0 -0.029528 0 4.018216 0 0 -0.038661 0 4.042816 0 0 -0.019365 -0.023607 0 4.001703 0 +C C41 1 0.44657793 0.45688854 0.85986922 1 0 -0.056488 0 3.781576 0 0 -0.029651 0 4.018196 0 0 -0.038786 0 4.042795 0 0 -0.019397 -0.023738 0 4.001689 0 +C C42 1 0.94657957 0.85986861 0.45688731 1 0 -0.056439 0 3.781685 0 0 -0.029615 0 4.018283 0 0 -0.038749 0 4.042884 0 0 -0.019382 -0.023704 0 4.001784 0 +C C43 1 0.55342248 0.54311306 0.14013111 1 0 -0.056377 0 3.78164 0 0 -0.029518 0 4.018197 0 0 -0.038652 0 4.042797 0 0 -0.019356 -0.023608 0 4.001698 0 +C C44 1 0.88393441 0.14772901 0.59374130 1 0 -0.187498 0 3.702185 0 0 -0.224179 0 3.959749 0 0 -0.225621 0 3.977788 0 0 -0.095624 -0.222973 0 3.947633 0 +C C45 1 0.61606684 0.40625836 0.85227080 1 0 -0.187447 0 3.702149 0 0 -0.22413 0 3.959729 0 0 -0.22557 0 3.977767 0 0 -0.095593 -0.222913 0 3.947605 0 +C C46 1 0.11606747 0.85227095 0.40625913 1 0 -0.187481 0 3.702174 0 0 -0.22414 0 3.959732 0 0 -0.225586 0 3.977775 0 0 -0.095601 -0.222928 0 3.947611 0 +C C47 1 0.38393373 0.59374159 0.14772968 1 0 -0.18751 0 3.702225 0 0 -0.224203 0 3.959799 0 0 -0.225644 0 3.977839 0 0 -0.095606 -0.222994 0 3.947686 0 +C C48 1 0.84255875 0.07575193 0.68532408 1 0 0.27563 0 3.801106 0 0 0.266282 0 4.06674 0 0 0.275549 0 4.082765 0 0 0.089082 0.259612 0 4.05594 0 +C C49 1 0.65743956 0.31467562 0.92424886 1 0 0.275711 0 3.801134 0 0 0.26636 0 4.066777 0 0 0.275629 0 4.082801 0 0 0.089138 0.259683 0 4.055985 0 +C C50 1 0.15744182 0.92424801 0.31467558 1 0 0.275645 0 3.801068 0 0 0.266313 0 4.06672 0 0 0.275585 0 4.082741 0 0 0.089076 0.259641 0 4.055918 0 +C C51 1 0.34255970 0.68532432 0.07575086 1 0 0.275753 0 3.801127 0 0 0.266404 0 4.066759 0 0 0.275672 0 4.082782 0 0 0.089146 0.259726 0 4.055974 0 +C C52 1 0.96697964 0.99466815 0.72313570 1 0 -0.142584 0 3.656062 0 0 -0.180098 0 3.911185 0 0 -0.180408 0 3.928731 0 0 -0.081182 -0.179598 0 3.89941 0 +C C53 1 0.53301913 0.27686470 0.00533178 1 0 -0.142569 0 3.656152 0 0 -0.180108 0 3.911293 0 0 -0.180418 0 3.928838 0 0 -0.081216 -0.179614 0 3.899525 0 +C C54 1 0.03301970 0.00533097 0.27686410 1 0 -0.142596 0 3.656149 0 0 -0.180128 0 3.911283 0 0 -0.180437 0 3.928825 0 0 -0.081211 -0.17963 0 3.899501 0 +C C55 1 0.46698137 0.72313608 0.99466862 1 0 -0.142595 0 3.656192 0 0 -0.180117 0 3.911319 0 0 -0.180429 0 3.928863 0 0 -0.081207 -0.179621 0 3.89954 0 +C C56 1 0.26057577 0.89598047 0.70662713 1 0 0.67256 0 3.868665 0 0 0.620695 0 4.15399 0 0 0.656468 0 4.147112 0 0 0.224065 0.596264 0 4.158004 0 +C C57 1 0.23942509 0.29337217 0.10402052 1 0 0.672566 0 3.868789 0 0 0.620709 0 4.154078 0 0 0.656482 0 4.147198 0 0 0.224069 0.596277 0 4.158085 0 +C C58 1 0.73942480 0.10401949 0.29337335 1 0 0.672547 0 3.868665 0 0 0.620657 0 4.154022 0 0 0.656428 0 4.147145 0 0 0.224043 0.596219 0 4.158041 0 +C C59 1 0.76057672 0.70662862 0.89598065 1 0 0.672605 0 3.868541 0 0 0.620741 0 4.153861 0 0 0.656513 0 4.146983 0 0 0.224105 0.596313 0 4.157862 0 +C C60 1 0.54718442 0.15228959 0.70895254 1 0 0.06407 0 3.636977 0 0 -0.005053 0 3.901127 0 0 0.004075 0 3.905909 0 0 -0.055368 -0.011144 0 3.897633 0 +C C61 1 0.95281455 0.29104709 0.84770935 1 0 0.064032 0 3.636992 0 0 -0.005042 0 3.901115 0 0 0.004085 0 3.905899 0 0 -0.055383 -0.011122 0 3.897614 0 +C C62 1 0.45281492 0.84770953 0.29104725 1 0 0.063991 0 3.637098 0 0 -0.005021 0 3.901146 0 0 0.00411 0 3.905929 0 0 -0.055357 -0.011104 0 3.897652 0 +C C63 1 0.04718478 0.70895202 0.15228963 1 0 0.064078 0 3.63692 0 0 -0.005034 0 3.901116 0 0 0.004088 0 3.905908 0 0 -0.055353 -0.011117 0 3.897599 0 +C C64 1 0.39457397 0.14153944 0.79191615 1 0 0.065482 0 3.763193 0 0 0.088347 0 4.001993 0 0 0.087887 0 4.026974 0 0 -0.014319 0.08868 0 3.984976 0 +C C65 1 0.10542426 0.20808250 0.85845868 1 0 0.065554 0 3.763094 0 0 0.088322 0 4.002012 0 0 0.087863 0 4.026996 0 0 -0.014323 0.088659 0 3.984988 0 +C C66 1 0.60542536 0.85845967 0.20808364 1 0 0.065512 0 3.763239 0 0 0.088317 0 4.002068 0 0 0.087857 0 4.02705 0 0 -0.014347 0.088647 0 3.985047 0 +C C67 1 0.89457499 0.79191743 0.14154022 1 0 0.065482 0 3.763136 0 0 0.088225 0 4.002113 0 0 0.087764 0 4.027101 0 0 -0.014342 0.088571 0 3.985078 0 +C C68 1 0.39353325 0.05675671 0.87618032 1 0 -0.119291 0 3.73256 0 0 -0.146548 0 3.984692 0 0 -0.150055 0 4.006473 0 0 -0.09919 -0.144077 0 3.969874 0 +C C69 1 0.10646457 0.12381784 0.94324148 1 0 -0.11937 0 3.732665 0 0 -0.146616 0 3.984807 0 0 -0.150128 0 4.006591 0 0 -0.099222 -0.144146 0 3.969995 0 +C C70 1 0.60646609 0.94324241 0.12382029 1 0 -0.11933 0 3.732598 0 0 -0.146559 0 3.984708 0 0 -0.150068 0 4.006488 0 0 -0.099184 -0.144083 0 3.969889 0 +C C71 1 0.89353460 0.87618292 0.05675816 1 0 -0.119336 0 3.732669 0 0 -0.146567 0 3.984815 0 0 -0.150081 0 4.00659 0 0 -0.099221 -0.144108 0 3.970012 0 +C C72 1 0.24999868 0.04853062 0.95146675 1 0 -0.054707 0 3.769022 0 0 -0.065173 0 4.022389 0 0 -0.066902 0 4.044838 0 0 -0.093305 -0.063843 0 4.006993 0 +C C73 1 0.75000057 0.95146932 0.04853297 1 0 -0.054707 0 3.769052 0 0 -0.065165 0 4.022422 0 0 -0.066886 0 4.044864 0 0 -0.093307 -0.063842 0 4.007042 0 +C C74 1 0.25000004 0.21658590 0.78341342 1 0 -0.17048 0 3.731625 0 0 -0.197259 0 3.974593 0 0 -0.203147 0 4.000276 0 0 -0.094085 -0.193153 0 3.957065 0 +C C75 1 0.74999930 0.78341323 0.21658719 1 0 -0.170435 0 3.731675 0 0 -0.197183 0 3.974655 0 0 -0.20307 0 4.000338 0 0 -0.094061 -0.193073 0 3.957122 0 +C C76 1 0.10341578 0.21562073 0.44531215 1 0 0.703403 0 3.859631 0 0 0.652787 0 4.144607 0 0 0.688881 0 4.136035 0 0 0.231171 0.628128 0 4.149762 0 +C C77 1 0.39658757 0.55468949 0.78438064 1 0 0.703645 0 3.859427 0 0 0.653022 0 4.144413 0 0 0.689116 0 4.135835 0 0 0.231246 0.628358 0 4.149582 0 +C C78 1 0.89658717 0.78438170 0.55468800 1 0 0.703572 0 3.859459 0 0 0.652952 0 4.144446 0 0 0.689046 0 4.135868 0 0 0.231201 0.628298 0 4.1496 0 +C C79 1 0.60341408 0.44531295 0.21562037 1 0 0.703562 0 3.859452 0 0 0.652946 0 4.14442 0 0 0.68904 0 4.135843 0 0 0.231223 0.628294 0 4.149567 0 +O O80 1 0.41345853 0.89280406 0.65774957 1 0 -0.614265 0 2.029701 0 0 -0.538205 0 2.293768 0 0 -0.567416 0 2.277356 0 0 -0.300424 -0.517953 0 2.304562 0 +O O81 1 0.08654186 0.34225059 0.10719551 1 0 -0.614319 0 2.02976 0 0 -0.538237 0 2.293784 0 0 -0.567446 0 2.277371 0 0 -0.300452 -0.517982 0 2.304573 0 +O O82 1 0.58654335 0.10719589 0.34225003 1 0 -0.61425 0 2.029747 0 0 -0.53818 0 2.293817 0 0 -0.56739 0 2.277405 0 0 -0.300408 -0.517926 0 2.304615 0 +O O83 1 0.91345871 0.65774935 0.89280415 1 0 -0.614258 0 2.029692 0 0 -0.538203 0 2.293759 0 0 -0.567414 0 2.277347 0 0 -0.300427 -0.517952 0 2.304549 0 +O O84 1 0.21809331 0.82465220 0.78490378 1 0 -0.682274 0 2.085484 0 0 -0.614156 0 2.372351 0 0 -0.641856 0 2.352858 0 0 -0.325518 -0.594744 0 2.385316 0 +O O85 1 0.28190802 0.21509619 0.17534902 1 0 -0.682259 0 2.085544 0 0 -0.614156 0 2.372415 0 0 -0.641856 0 2.35292 0 0 -0.32551 -0.594747 0 2.385379 0 +O O86 1 0.78190726 0.17534775 0.21509588 1 0 -0.682282 0 2.085439 0 0 -0.614167 0 2.372336 0 0 -0.641866 0 2.352841 0 0 -0.325525 -0.59475 0 2.3853 0 +O O87 1 0.71809378 0.78490459 0.82465133 1 0 -0.682306 0 2.085428 0 0 -0.61419 0 2.372308 0 0 -0.641889 0 2.352814 0 0 -0.325543 -0.594781 0 2.385268 0 +O O88 1 0.26619293 0.22792570 0.42599611 1 0 -0.651967 0 2.07617 0 0 -0.581086 0 2.347314 0 0 -0.608914 0 2.327557 0 0 -0.32188 -0.561687 0 2.360455 0 +O O89 1 0.23381051 0.57400593 0.77207375 1 0 -0.6521 0 2.076101 0 0 -0.581214 0 2.347251 0 0 -0.609041 0 2.327491 0 0 -0.321925 -0.561815 0 2.360401 0 +O O90 1 0.73381158 0.77207428 0.57400502 1 0 -0.652056 0 2.076113 0 0 -0.581168 0 2.347262 0 0 -0.608997 0 2.327502 0 0 -0.3219 -0.56177 0 2.360399 0 +O O91 1 0.76619244 0.42599650 0.22792640 1 0 -0.652074 0 2.076048 0 0 -0.581193 0 2.347198 0 0 -0.609021 0 2.327438 0 0 -0.321944 -0.561798 0 2.360337 0 +O O92 1 0.97895529 0.26214494 0.39021129 1 0 -0.671682 0 2.085852 0 0 -0.597966 0 2.359897 0 0 -0.627092 0 2.339801 0 0 -0.323388 -0.577602 0 2.373195 0 +O O93 1 0.52104806 0.60978941 0.73785776 1 0 -0.671773 0 2.085795 0 0 -0.598049 0 2.35985 0 0 -0.627176 0 2.339752 0 0 -0.323435 -0.577683 0 2.373154 0 +O O94 1 0.02104767 0.73785750 0.60978967 1 0 -0.671774 0 2.085806 0 0 -0.598061 0 2.359873 0 0 -0.627189 0 2.339774 0 0 -0.323435 -0.577697 0 2.373176 0 +O O95 1 0.47895643 0.39021055 0.26214256 1 0 -0.671752 0 2.08583 0 0 -0.598038 0 2.359878 0 0 -0.627165 0 2.33978 0 0 -0.323417 -0.577678 0 2.373181 0 +O O96 1 0.68646480 0.07708907 0.74459169 1 0 -0.271949 0 2.357969 0 0 -0.195666 0 2.591025 0 0 -0.214522 0 2.595002 0 0 -0.169862 -0.182355 0 2.587884 0 +O O97 1 0.81353355 0.25540694 0.92290999 1 0 -0.272031 0 2.35799 0 0 -0.195736 0 2.591028 0 0 -0.214592 0 2.595005 0 0 -0.169894 -0.182423 0 2.587884 0 +O O98 1 0.31353453 0.92291003 0.25540729 1 0 -0.27192 0 2.357976 0 0 -0.195712 0 2.591045 0 0 -0.214574 0 2.595025 0 0 -0.169856 -0.182398 0 2.587895 0 +O O99 1 0.18646578 0.74459216 0.07708899 1 0 -0.272054 0 2.358039 0 0 -0.195754 0 2.591102 0 0 -0.214605 0 2.595077 0 0 -0.169906 -0.182445 0 2.58796 0 diff --git a/qmof_database/relaxed_structures/qmof-9e703ad.cif b/qmof_database/relaxed_structures/qmof-9e703ad.cif new file mode 100644 index 0000000000000000000000000000000000000000..0d2d9103ee36ef05a2adc194f0e67aa2dd12b47e --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-9e703ad.cif @@ -0,0 +1,147 @@ +# generated using pymatgen +data_Zn2H12C27BrN2O8F5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.97702560 +_cell_length_b 11.13995417 +_cell_length_c 24.36471679 +_cell_angle_alpha 90.02433721 +_cell_angle_beta 87.97520105 +_cell_angle_gamma 90.14411994 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn2H12C27BrN2O8F5 +_chemical_formula_sum 'Zn4 H24 C54 Br2 N4 O16 F10' +_cell_volume 2706.28302877 +_cell_formula_units_Z 2 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.63376252 0.50046322 0.49924883 1 1.306493 0 0.669803 0.847512 0 2.373363 0 +Zn Zn1 1 0.35079572 0.49857999 0.50134482 1 1.295711 0 0.668426 0.844088 0 2.373291 0 +Zn Zn2 1 0.36557341 0.50222775 0.04245749 1 1.312368 0 0.672797 0.854216 0 2.393079 0 +Zn Zn3 1 0.64798752 0.50199288 0.04660498 1 1.307058 0 0.665659 0.839771 0 2.350262 0 +H H4 1 0.10577289 0.61600230 0.61919336 1 0.092055 0 0.109081 0.130494 0 0.984259 0 +H H5 1 0.11835317 0.73468692 0.56997811 1 0.088496 0 0.110278 0.130199 0 0.999039 0 +H H6 1 0.86460183 0.74191283 0.56682212 1 0.111788 0 0.112124 0.142729 0 0.980751 0 +H H7 1 0.85280145 0.62373868 0.61664621 1 0.092829 0 0.108563 0.132258 0 0.98172 0 +H H8 1 0.19686095 0.88834937 0.46121755 1 0.081299 0 0.099729 0.11153 0 0.975291 0 +H H9 1 0.18488616 0.89481680 0.53441816 1 0.042694 0 0.091268 0.093958 0 1.014503 0 +H H10 1 0.18832099 0.11914199 0.53128300 1 0.060395 0 0.095359 0.106042 0 0.981017 0 +H H11 1 0.20289290 0.11496881 0.45815096 1 0.05552 0 0.096536 0.110473 0 0.987 0 +H H12 1 0.33100332 0.50532542 0.86537027 1 0.105443 0 0.094637 0.102505 0 1.059019 0 +H H13 1 0.75880236 0.49222101 0.87382815 1 0.093699 0 0.103161 0.117245 0 1.019857 0 +H H14 1 0.67647642 0.49774898 0.67962782 1 0.129893 0 0.094278 0.101286 0 1.058597 0 +H H15 1 0.24835383 0.50137984 0.67155614 1 0.105173 0 0.103159 0.11721 0 1.023341 0 +H H16 1 0.80796279 0.42425438 0.21983231 1 0.044345 0 0.092817 0.104943 0 0.994094 0 +H H17 1 0.81005347 0.58436837 0.21991355 1 0.020285 0 0.095317 0.106026 0 0.981234 0 +H H18 1 0.80264996 0.58382116 0.32342164 1 0.053265 0 0.096295 0.106797 0 0.979181 0 +H H19 1 0.80096383 0.42373323 0.32317886 1 0.069599 0 0.094083 0.107144 0 0.990648 0 +H H20 1 0.88662936 0.62039827 0.92705629 1 0.079787 0 0.108911 0.130938 0 0.985081 0 +H H21 1 0.88040321 0.73887492 0.97647094 1 0.102143 0 0.109855 0.129342 0 1.000635 0 +H H22 1 0.13443094 0.74320477 0.97659729 1 0.13843 0 0.112777 0.143052 0 0.977301 0 +H H23 1 0.14033677 0.62567222 0.92630441 1 0.096864 0 0.108016 0.130971 0 0.983246 0 +H H24 1 0.80323367 0.89163275 0.08353940 1 0.063556 0 0.098935 0.110926 0 0.976262 0 +H H25 1 0.81319059 0.89855760 0.01034507 1 0.018432 0 0.091307 0.094104 0 1.015042 0 +H H26 1 0.81052951 0.12269443 0.01378953 1 0.036975 0 0.095322 0.104939 0 0.980061 0 +H H27 1 0.79737621 0.11820071 0.08693656 1 0.068028 0 0.096122 0.109218 0 0.987043 0 +C C28 1 0.49828475 0.73448709 0.50310404 1 1.611485 0 0.216096 0.616981 0 4.17148 0 +C C29 1 0.47565855 0.49979296 0.60821719 1 1.568883 0 0.216154 0.594444 0 4.161659 0 +C C30 1 0.50435561 0.26659714 0.50060587 1 1.584721 0 0.217679 0.620463 0 4.16426 0 +C C31 1 0.48879749 0.50504859 0.39400311 1 1.585714 0 0.217442 0.62108 0 4.165204 0 +C C32 1 0.49976250 0.73689635 0.04240117 1 1.54659 0 0.216332 0.616834 0 4.168571 0 +C C33 1 0.52881435 0.50152819 0.93699209 1 1.549124 0 0.217297 0.595592 0 4.160832 0 +C C34 1 0.49481489 0.26912618 0.04459302 1 1.534343 0 0.21754 0.621528 0 4.163926 0 +C C35 1 0.50464292 0.50657770 0.15093610 1 1.610362 0 0.216355 0.620066 0 4.161329 0 +C C36 1 0.05904727 0.56087965 0.53496881 1 0.558332 0 0.136691 0.190314 0 3.878507 0 +C C37 1 0.92411607 0.42938029 0.46577385 1 1.184436 0 0.254392 0.289256 0 4.052098 0 +C C38 1 0.92018819 0.56424917 0.53374218 1 0.527185 0 0.139021 0.196792 0 3.869232 0 +C C39 1 0.06578409 0.42628951 0.46690928 1 1.240357 0 0.253248 0.28854 0 4.054358 0 +C C40 1 0.06584947 0.65105836 0.58102757 1 -0.051845 0 -0.134763 -0.217 0 3.81556 0 +C C41 1 0.90655473 0.65564691 0.57936487 1 -0.021777 0 -0.134673 -0.22062 0 3.802032 0 +C C42 1 0.50285961 0.86888594 0.50250108 1 0.049911 0 -0.018182 -0.161048 0 3.975777 0 +C C43 1 0.50672522 0.13244784 0.50063881 1 0.068211 0 -0.017325 -0.15647 0 3.968191 0 +C C44 1 0.38726178 0.93912168 0.50007740 1 -0.079017 0 -0.010442 0.057933 0 3.914376 0 +C C45 1 0.62421240 0.06291593 0.50299015 1 0.412383 0 0.09572 0.157053 0 4.043742 0 +C C46 1 0.38931420 0.06421993 0.49896165 1 0.01922 0 -0.00785 0.065388 0 3.912884 0 +C C47 1 0.62215230 0.93685420 0.50382413 1 0.587093 0 0.093135 0.150498 0 4.040036 0 +C C48 1 0.23579141 0.93269131 0.49764168 1 -0.02414 0 -0.149958 -0.188758 0 3.883524 0 +C C49 1 0.23840348 0.07445314 0.49602115 1 -0.011572 0 -0.151681 -0.194122 0 3.880349 0 +C C50 1 0.42898197 0.50351561 0.84438550 1 -0.054688 0 -0.085957 -0.136471 0 3.943791 0 +C C51 1 0.67061221 0.49642968 0.84891956 1 -0.03873 0 -0.093702 -0.155201 0 3.985734 0 +C C52 1 0.68164782 0.49666994 0.79251496 1 -0.087635 0 -0.017533 0.0648 0 3.96171 0 +C C53 1 0.56865766 0.49996273 0.75868075 1 -0.035564 0 -0.007576 0.045227 0 3.987865 0 +C C54 1 0.57857156 0.49976072 0.70067742 1 0.038068 0 -0.085561 -0.136704 0 3.941013 0 +C C55 1 0.33666397 0.50243618 0.69646358 1 0.063881 0 -0.09435 -0.156512 0 3.987968 0 +C C56 1 0.32586804 0.50482212 0.75278721 1 -0.13036 0 -0.017305 0.067577 0 3.962872 0 +C C57 1 0.43908400 0.50304438 0.78645772 1 -0.007356 0 -0.007757 0.043799 0 3.992601 0 +C C58 1 0.54214849 0.50055179 0.87535707 1 0.114467 0 -0.013176 -0.001742 0 3.96528 0 +C C59 1 0.46503771 0.50070566 0.66988549 1 -0.049672 0 -0.01211 0.000232 0 3.963236 0 +C C60 1 0.49689200 0.50662878 0.21228868 1 -0.001727 0 -0.018232 -0.159484 0 3.97207 0 +C C61 1 0.48892347 0.50562614 0.33269396 1 0.026236 0 -0.018265 -0.16064 0 3.973844 0 +C C62 1 0.61187280 0.50583569 0.24349650 1 -0.008484 0 -0.008928 0.062457 0 3.90857 0 +C C63 1 0.37212874 0.50654010 0.30172306 1 0.45715 0 0.09503 0.156491 0 4.040078 0 +C C64 1 0.60799932 0.50512580 0.30072089 1 0.030052 0 -0.009154 0.063073 0 3.912875 0 +C C65 1 0.37597016 0.50684528 0.24401715 1 0.56188 0 0.094909 0.154636 0 4.044243 0 +C C66 1 0.76384966 0.50462564 0.23923318 1 0.028194 0 -0.152295 -0.192389 0 3.878737 0 +C C67 1 0.75934289 0.50414974 0.30416044 1 -0.013644 0 -0.151873 -0.191957 0 3.876558 0 +C C68 1 0.93891626 0.56421021 0.01043650 1 0.475484 0 0.136911 0.192191 0 3.874772 0 +C C69 1 0.07678339 0.43109228 0.07783359 1 1.15261 0 0.254803 0.292756 0 4.051775 0 +C C70 1 0.07801362 0.56591870 0.00987368 1 0.557672 0 0.139418 0.19626 0 3.869958 0 +C C71 1 0.93490406 0.42987895 0.07846122 1 1.260798 0 0.252816 0.2844 0 4.055325 0 +C C72 1 0.93033855 0.65472428 0.96465335 1 0.010995 0 -0.135186 -0.216943 0 3.81428 0 +C C73 1 0.08993832 0.65757701 0.96430230 1 -0.071099 0 -0.13478 -0.220454 0 3.801342 0 +C C74 1 0.49600909 0.87131623 0.04335108 1 0.059342 0 -0.019047 -0.162194 0 3.974777 0 +C C75 1 0.49266156 0.13496114 0.04528794 1 0.168482 0 -0.017314 -0.157265 0 3.969903 0 +C C76 1 0.61174673 0.94195705 0.04561819 1 0.051866 0 -0.010108 0.059079 0 3.913101 0 +C C77 1 0.37496392 0.06502512 0.04336516 1 0.537037 0 0.096054 0.156754 0 4.044027 0 +C C78 1 0.60992400 0.06705914 0.04682029 1 -0.131377 0 -0.008318 0.064323 0 3.914212 0 +C C79 1 0.37674568 0.93897437 0.04245666 1 0.472664 0 0.093678 0.151793 0 4.040826 0 +C C80 1 0.76331391 0.93603889 0.04738948 1 -0.019247 0 -0.150187 -0.190353 0 3.884187 0 +C C81 1 0.76092794 0.07777997 0.04915364 1 0.049985 0 -0.151384 -0.191413 0 3.878238 0 +Br Br82 1 0.15183897 0.51014703 0.78667801 1 -0.065579 0 0.020371 -0.080152 0 1.68307 0 +Br Br83 1 0.85575528 0.49189797 0.75868344 1 -0.06609 0 0.019547 -0.079789 0 1.680222 0 +N N84 1 0.13604095 0.49244974 0.50143918 1 -1.207965 0 -0.276427 -0.251155 0 3.431768 0 +N N85 1 0.84853675 0.49867715 0.49905756 1 -1.21595 0 -0.2749 -0.248288 0 3.423519 0 +N N86 1 0.86308213 0.49673474 0.04496939 1 -1.208942 0 -0.276933 -0.252832 0 3.434323 0 +N N87 1 0.15111689 0.49962788 0.04359904 1 -1.222872 0 -0.274296 -0.247406 0 3.420174 0 +O O88 1 0.61037392 0.67974578 0.49954801 1 -1.154738 0 -0.320673 -0.547978 0 2.355564 0 +O O89 1 0.38255898 0.68633729 0.50686323 1 -1.160249 0 -0.311924 -0.540689 0 2.265851 0 +O O90 1 0.36423214 0.49361729 0.58399308 1 -1.164027 0 -0.320251 -0.548367 0 2.336406 0 +O O91 1 0.59182184 0.50529319 0.58537957 1 -1.166141 0 -0.313356 -0.542929 0 2.284378 0 +O O92 1 0.38930414 0.31501468 0.49824611 1 -1.152295 0 -0.312677 -0.544772 0 2.301058 0 +O O93 1 0.61619469 0.32115469 0.50316204 1 -1.148206 0 -0.321015 -0.54921 0 2.374568 0 +O O94 1 0.60292244 0.49722783 0.41545603 1 -1.157517 0 -0.312008 -0.542247 0 2.303463 0 +O O95 1 0.37577659 0.51242936 0.41979371 1 -1.150807 0 -0.322517 -0.552096 0 2.380801 0 +O O96 1 0.38737193 0.68234446 0.04336588 1 -1.154547 0 -0.319979 -0.545779 0 2.353379 0 +O O97 1 0.61538697 0.68840044 0.04085522 1 -1.157343 0 -0.313155 -0.543155 0 2.267778 0 +O O98 1 0.63783156 0.49522385 0.96279784 1 -1.171357 0 -0.319511 -0.551639 0 2.323496 0 +O O99 1 0.41099428 0.50880323 0.95820441 1 -1.166208 0 -0.314653 -0.540453 0 2.304228 0 +O O100 1 0.60877595 0.31871132 0.05012000 1 -1.157161 0 -0.314183 -0.54751 0 2.3007 0 +O O101 1 0.38401583 0.32245044 0.03803163 1 -1.145577 0 -0.320489 -0.548011 0 2.368421 0 +O O102 1 0.39652688 0.49746440 0.12534149 1 -1.157533 0 -0.317152 -0.552768 0 2.360741 0 +O O103 1 0.62276430 0.51515631 0.12916503 1 -1.141352 0 -0.31603 -0.541428 0 2.315749 0 +F F104 1 0.86354749 0.36016491 0.42971845 1 -0.602279 0 -0.043654 -0.079369 0 1.412104 0 +F F105 1 0.13174632 0.35382941 0.43211212 1 -0.6007 0 -0.04393 -0.079247 0 1.412012 0 +F F106 1 0.74723345 0.11412876 0.50475622 1 -0.615819 0 -0.103745 -0.121718 0 1.390608 0 +F F107 1 0.74412326 0.88367423 0.50651875 1 -0.622552 0 -0.099548 -0.125531 0 1.406165 0 +F F108 1 0.24800411 0.50686213 0.32611866 1 -0.611377 0 -0.103992 -0.122064 0 1.392972 0 +F F109 1 0.25522648 0.50813510 0.22031865 1 -0.61424 0 -0.103291 -0.120129 0 1.390645 0 +F F110 1 0.13846955 0.36105740 0.11294220 1 -0.592422 0 -0.043653 -0.073059 0 1.407946 0 +F F111 1 0.86991276 0.35827551 0.11419737 1 -0.604983 0 -0.043523 -0.085161 0 1.417344 0 +F F112 1 0.25191151 0.11579483 0.04240911 1 -0.612202 0 -0.103337 -0.120978 0 1.392472 0 +F F113 1 0.25451592 0.88562518 0.04032844 1 -0.620872 0 -0.099478 -0.124876 0 1.406745 0 diff --git a/qmof_database/relaxed_structures/qmof-9ea1107.cif b/qmof_database/relaxed_structures/qmof-9ea1107.cif new file mode 100644 index 0000000000000000000000000000000000000000..eb297b510ed6e2b0a169d80818d7240f5f0dc92e --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-9ea1107.cif @@ -0,0 +1,188 @@ +# generated using pymatgen +data_ErH11C17O6 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.72967898 +_cell_length_b 12.69300450 +_cell_length_c 17.06000000 +_cell_angle_alpha 90.00000000 +_cell_angle_beta 93.51813391 +_cell_angle_gamma 90.00000000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ErH11C17O6 +_chemical_formula_sum 'Er4 H44 C68 O24' +_cell_volume 1454.51624789 +_cell_formula_units_Z 4 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Er Er0 1 0.61307908 0.62788523 0.54675609 1 0 2.2839 0 1.656945 0 0 2.141795 0 2.13103 0 0 2.275239 0 1.935141 0 2.185109 0 1.538853 2.104481 0 2.162328 0 +Er Er1 1 0.88691427 0.12788855 0.45324284 1 0 2.283908 0 1.656909 0 0 2.141862 0 2.130907 0 0 2.275247 0 1.935108 0 2.184967 0 1.538861 2.104544 0 2.162218 0 +Er Er2 1 0.38691550 0.37211206 0.45324395 1 0 2.283924 0 1.656904 0 0 2.141877 0 2.130897 0 0 2.275255 0 1.935098 0 2.185194 0 1.538853 2.10455 0 2.162208 0 +Er Er3 1 0.11308477 0.87211345 0.54675556 1 0 2.283942 0 1.656913 0 0 2.141921 0 2.130901 0 0 2.275284 0 1.935109 0 2.185091 0 1.538882 2.104586 0 2.162221 0 +H H4 1 0.10925121 0.78859343 0.78805842 1 0 0.095078 0 0.989133 0 0 0.103906 0 1.054734 0 0 0.106227 0 1.054461 0 0.098392 0 0.103364 0.102295 0 1.054774 0 +H H5 1 0.39074905 0.28859125 0.21194226 1 0 0.09509 0 0.9891 0 0 0.103915 0 1.05471 0 0 0.106238 0 1.054436 0 0.098434 0 0.103384 0.102307 0 1.054747 0 +H H6 1 0.89075081 0.21140858 0.21194121 1 0 0.095084 0 0.989145 0 0 0.103925 0 1.05474 0 0 0.106246 0 1.054469 0 0.098333 0 0.103379 0.102315 0 1.054782 0 +H H7 1 0.60924850 0.71140840 0.78805903 1 0 0.095101 0 0.989114 0 0 0.103925 0 1.054728 0 0 0.106248 0 1.054453 0 0.098334 0 0.103386 0.102313 0 1.054772 0 +H H8 1 0.04276316 0.75897003 0.92748298 1 0 0.082119 0 0.978575 0 0 0.093393 0 1.040757 0 0 0.095491 0 1.04127 0 0.071531 0 0.093818 0.091897 0 1.040465 0 +H H9 1 0.45724157 0.25896863 0.07251840 1 0 0.082175 0 0.978538 0 0 0.093437 0 1.040726 0 0 0.095535 0 1.041237 0 0.071561 0 0.093834 0.091943 0 1.040438 0 +H H10 1 0.95724035 0.24103198 0.07251670 1 0 0.082131 0 0.978563 0 0 0.093393 0 1.040749 0 0 0.095492 0 1.04126 0 0.071496 0 0.093819 0.0919 0 1.040459 0 +H H11 1 0.54275747 0.74103259 0.92748293 1 0 0.082162 0 0.978569 0 0 0.09342 0 1.04076 0 0 0.095521 0 1.04127 0 0.071524 0 0.093829 0.091926 0 1.040472 0 +H H12 1 0.75547160 0.46481036 0.86304348 1 0 0.086051 0 0.959077 0 0 0.09753 0 1.020636 0 0 0.100073 0 1.020533 0 0.046395 0 0.097007 0.095718 0 1.020806 0 +H H13 1 0.74453218 0.96481018 0.13695746 1 0 0.086067 0 0.959051 0 0 0.097524 0 1.020635 0 0 0.100061 0 1.020528 0 0.04647 0 0.097036 0.095715 0 1.020798 0 +H H14 1 0.24453043 0.53519086 0.13695557 1 0 0.086056 0 0.959009 0 0 0.097502 0 1.020613 0 0 0.100038 0 1.020507 0 0.046368 0 0.097004 0.095692 0 1.02078 0 +H H15 1 0.25546389 0.03519025 0.86304321 1 0 0.086069 0 0.959056 0 0 0.097508 0 1.020659 0 0 0.100044 0 1.02055 0 0.046427 0 0.097022 0.0957 0 1.020823 0 +H H16 1 0.82004957 0.49747717 0.72316238 1 0 0.10307 0 0.937683 0 0 0.11222 0 0.998686 0 0 0.115199 0 0.997322 0 0.086062 0 0.110687 0.109996 0 0.999932 0 +H H17 1 0.67995123 0.99747385 0.27683849 1 0 0.103046 0 0.937697 0 0 0.112198 0 0.998697 0 0 0.115174 0 0.997333 0 0.085997 0 0.110649 0.109975 0 0.999944 0 +H H18 1 0.17995097 0.50252562 0.27683723 1 0 0.103066 0 0.937693 0 0 0.112212 0 0.998701 0 0 0.115188 0 0.997343 0 0.085972 0 0.110672 0.10999 0 0.999945 0 +H H19 1 0.32004335 0.00252580 0.72316214 1 0 0.103052 0 0.937696 0 0 0.112209 0 0.998698 0 0 0.115182 0 0.997339 0 0.085996 0 0.110657 0.109985 0 0.999945 0 +H H20 1 0.76549542 0.51365616 0.99327382 1 0 0.081389 0 0.962397 0 0 0.095021 0 1.022184 0 0 0.09772 0 1.020666 0 0.066192 0 0.098086 0.093115 0 1.023277 0 +H H21 1 0.73450389 0.01365555 0.00672526 1 0 0.081387 0 0.962388 0 0 0.095018 0 1.022177 0 0 0.097715 0 1.020662 0 0.066188 0 0.098084 0.093112 0 1.02327 0 +H H22 1 0.23450511 0.48634427 0.00672462 1 0 0.081356 0 0.962418 0 0 0.094993 0 1.022205 0 0 0.097692 0 1.02069 0 0.066188 0 0.098069 0.093088 0 1.023298 0 +H H23 1 0.26549069 0.98634646 0.99327478 1 0 0.081341 0 0.96246 0 0 0.094989 0 1.022231 0 0 0.097687 0 1.020715 0 0.066133 0 0.098069 0.093082 0 1.023327 0 +H H24 1 0.91833755 0.73503401 0.03996187 1 0 0.087866 0 0.954861 0 0 0.101687 0 1.013688 0 0 0.104483 0 1.012567 0 0.073297 0 0.097989 0.099686 0 1.014556 0 +H H25 1 0.58166326 0.23503419 0.96003842 1 0 0.087884 0 0.954845 0 0 0.101708 0 1.013672 0 0 0.104505 0 1.012546 0 0.073305 0 0.097996 0.099707 0 1.01454 0 +H H26 1 0.08166001 0.26496564 0.96003825 1 0 0.087881 0 0.954829 0 0 0.101679 0 1.013682 0 0 0.104474 0 1.01256 0 0.073285 0 0.097982 0.099677 0 1.014551 0 +H H27 1 0.41833579 0.76496703 0.03996174 1 0 0.087935 0 0.954824 0 0 0.101724 0 1.013679 0 0 0.10452 0 1.012557 0 0.073329 0 0.097999 0.099722 0 1.014546 0 +H H28 1 0.92341720 0.77444863 0.17654497 1 0 0.087482 0 0.982828 0 0 0.095979 0 1.049133 0 0 0.09785 0 1.0507 0 0.065073 0 0.094896 0.094655 0 1.048107 0 +H H29 1 0.57658063 0.27444881 0.82345407 1 0 0.087479 0 0.982779 0 0 0.09598 0 1.049084 0 0 0.09785 0 1.050653 0 0.065197 0 0.09492 0.094657 0 1.048058 0 +H H30 1 0.07658185 0.22555022 0.82345343 1 0 0.087519 0 0.982751 0 0 0.095983 0 1.0491 0 0 0.097856 0 1.050664 0 0.065068 0 0.094918 0.094662 0 1.048065 0 +H H31 1 0.42341842 0.72555241 0.17654549 1 0 0.087523 0 0.982792 0 0 0.095986 0 1.049144 0 0 0.097857 0 1.050712 0 0.065191 0 0.094886 0.094667 0 1.048107 0 +H H32 1 0.83906700 0.73178655 0.31303773 1 0 0.104376 0 0.936243 0 0 0.114461 0 0.994876 0 0 0.117889 0 0.992357 0 0.115111 0 0.106471 0.11213 0 0.996301 0 +H H33 1 0.66093529 0.23178673 0.68696201 1 0 0.104364 0 0.936238 0 0 0.114443 0 0.994881 0 0 0.117874 0 0.992356 0 0.115101 0 0.106458 0.112112 0 0.99631 0 +H H34 1 0.16093652 0.26821152 0.68696136 1 0 0.104345 0 0.93628 0 0 0.114426 0 0.994921 0 0 0.117856 0 0.992396 0 0.115061 0 0.106452 0.11209 0 0.996357 0 +H H35 1 0.33907268 0.76821607 0.31303836 1 0 0.104406 0 0.936243 0 0 0.114474 0 0.994886 0 0 0.117905 0 0.992361 0 0.115088 0 0.106453 0.112143 0 0.996321 0 +H H36 1 0.56303588 0.44416434 0.23116430 1 0 0.106115 0 0.960014 0 0 0.113846 0 1.025187 0 0 0.117286 0 1.022754 0 0.13569 0 0.107233 0.111493 0 1.026634 0 +H H37 1 0.93696790 0.94416417 0.76883605 1 0 0.106138 0 0.959928 0 0 0.113855 0 1.025136 0 0 0.117297 0 1.022699 0 0.135656 0 0.107249 0.111512 0 1.026555 0 +H H38 1 0.43696912 0.55583373 0.76883600 1 0 0.106182 0 0.959901 0 0 0.113893 0 1.025115 0 0 0.117334 0 1.022676 0 0.135678 0 0.107262 0.111554 0 1.02652 0 +H H39 1 0.06303115 0.05583548 0.23116469 1 0 0.106156 0 0.959916 0 0 0.113873 0 1.025119 0 0 0.117316 0 1.02268 0 0.135652 0 0.107244 0.111525 0 1.026553 0 +H H40 1 0.64019090 0.48559661 0.09513160 1 0 0.08656 0 0.956668 0 0 0.100402 0 1.013375 0 0 0.103228 0 1.012465 0 0.057185 0 0.098342 0.098386 0 1.014155 0 +H H41 1 0.85980692 0.98559565 0.90486744 1 0 0.086573 0 0.956657 0 0 0.100414 0 1.013365 0 0 0.103243 0 1.012452 0 0.057201 0 0.098334 0.098398 0 1.014146 0 +H H42 1 0.35980665 0.51440224 0.90486734 1 0 0.086611 0 0.95664 0 0 0.10045 0 1.013349 0 0 0.103277 0 1.012438 0 0.05723 0 0.098353 0.098434 0 1.01413 0 +H H43 1 0.14018766 0.01440321 0.09513202 1 0 0.086562 0 0.956626 0 0 0.100396 0 1.013349 0 0 0.103223 0 1.012439 0 0.057271 0 0.098331 0.098381 0 1.01413 0 +H H44 1 0.55141759 0.87092382 0.45340651 1 0 0.04495 0 0.899787 0 0 0.052375 0 0.965761 0 0 0.053718 0 0.960439 0 0.131896 0 0.139985 0.051057 0 0.970136 0 +H H45 1 0.94858470 0.37092636 0.54659557 1 0 0.044949 0 0.899726 0 0 0.05236 0 0.965721 0 0 0.053701 0 0.9604 0 0.131917 0 0.139996 0.051045 0 0.970092 0 +H H46 1 0.44857996 0.12907267 0.54659361 1 0 0.044842 0 0.899952 0 0 0.052425 0 0.965778 0 0 0.053766 0 0.960455 0 0.131905 0 0.13998 0.051105 0 0.970157 0 +H H47 1 0.05141137 0.62907565 0.45340569 1 0 0.044939 0 0.899737 0 0 0.052346 0 0.965733 0 0 0.053697 0 0.960401 0 0.131844 0 0.139963 0.051032 0 0.970104 0 +C C48 1 0.98987101 0.67240896 0.66281947 1 0 0.739509 0 3.826454 0 0 0.691273 0 4.115715 0 0 0.728415 0 4.108365 0 1.59334 0 0.239493 0.665965 0 4.124271 0 +C C49 1 0.51012682 0.17240678 0.33718074 1 0 0.739468 0 3.826501 0 0 0.691236 0 4.11577 0 0 0.728392 0 4.108418 0 1.593332 0 0.239481 0.665934 0 4.124328 0 +C C50 1 0.01012506 0.32759068 0.33717944 1 0 0.739412 0 3.826574 0 0 0.691163 0 4.115857 0 0 0.728308 0 4.108509 0 1.593335 0 0.239462 0.665852 0 4.124424 0 +C C51 1 0.48986776 0.82759208 0.66281930 1 0 0.73938 0 3.826651 0 0 0.691155 0 4.115853 0 0 0.728287 0 4.108531 0 1.593334 0 0.239456 0.665871 0 4.124382 0 +C C52 1 0.96766316 0.64581242 0.74693840 1 0 -0.073459 0 3.724312 0 0 -0.048975 0 3.953279 0 0 -0.056927 0 3.972812 0 0.083185 0 -0.010708 -0.04352 0 3.939258 0 +C C53 1 0.53233764 0.14580866 0.25306247 1 0 -0.07352 0 3.724429 0 0 -0.049101 0 3.953474 0 0 -0.057068 0 3.973018 0 0.083121 0 -0.010702 -0.04365 0 3.939455 0 +C C54 1 0.03233886 0.35418880 0.25306124 1 0 -0.073433 0 3.72433 0 0 -0.048965 0 3.953335 0 0 -0.056925 0 3.972876 0 0.083141 0 -0.010643 -0.043512 0 3.939318 0 +C C55 1 0.46765545 0.85419020 0.74693812 1 0 -0.073558 0 3.724553 0 0 -0.049 0 3.95343 0 0 -0.056954 0 3.972969 0 0.083138 0 -0.010697 -0.043554 0 3.93941 0 +C C56 1 0.03213490 0.71790962 0.80549593 1 0 -0.050206 0 3.726438 0 0 -0.076006 0 3.971624 0 0 -0.074726 0 3.991509 0 -0.002199 0 -0.078475 -0.076475 0 3.957473 0 +C C57 1 0.46786835 0.21790664 0.19450483 1 0 -0.05003 0 3.726416 0 0 -0.075804 0 3.971612 0 0 -0.074512 0 3.991486 0 -0.002067 0 -0.078391 -0.076269 0 3.957458 0 +C C58 1 0.96786861 0.28209239 0.19450316 1 0 -0.050155 0 3.726489 0 0 -0.075975 0 3.971706 0 0 -0.074693 0 3.991595 0 -0.001986 0 -0.078474 -0.076439 0 3.957551 0 +C C59 1 0.53212921 0.78209300 0.80549529 1 0 -0.050072 0 3.726432 0 0 -0.075912 0 3.971637 0 0 -0.074625 0 3.991517 0 -0.002047 0 -0.078424 -0.076378 0 3.957488 0 +C C60 1 0.99329665 0.70099715 0.88333791 1 0 -0.117009 0 3.720514 0 0 -0.131528 0 3.961643 0 0 -0.136199 0 3.98359 0 -0.082753 0 -0.089891 -0.128365 0 3.946661 0 +C C61 1 0.50671011 0.20099575 0.11666310 1 0 -0.117228 0 3.720643 0 0 -0.131755 0 3.961795 0 0 -0.136429 0 3.983743 0 -0.082733 0 -0.090011 -0.128594 0 3.946814 0 +C C62 1 0.00670984 0.29900407 0.11666184 1 0 -0.117094 0 3.72062 0 0 -0.131616 0 3.961756 0 0 -0.136287 0 3.983705 0 -0.08271 0 -0.089932 -0.128455 0 3.946778 0 +C C63 1 0.49328745 0.79900468 0.88333760 1 0 -0.117174 0 3.720622 0 0 -0.131691 0 3.961764 0 0 -0.136365 0 3.983712 0 -0.082682 0 -0.089962 -0.128533 0 3.946784 0 +C C64 1 0.88910275 0.61040079 0.90532219 1 0 0.08838 0 3.828506 0 0 0.107135 0 4.057226 0 0 0.108663 0 4.081716 0 -0.001892 0 -0.010119 0.106238 0 4.04044 0 +C C65 1 0.61090103 0.11040018 0.09467875 1 0 0.088489 0 3.828472 0 0 0.107276 0 4.057133 0 0 0.108806 0 4.08162 0 -0.001765 0 -0.010047 0.106377 0 4.040351 0 +C C66 1 0.11090076 0.38960043 0.09467690 1 0 0.088433 0 3.828623 0 0 0.107239 0 4.05727 0 0 0.108767 0 4.081762 0 -0.002144 0 -0.010089 0.106339 0 4.040488 0 +C C67 1 0.38909355 0.88959946 0.90532188 1 0 0.088503 0 3.82858 0 0 0.107307 0 4.057211 0 0 0.108837 0 4.081701 0 -0.001705 0 -0.010072 0.106412 0 4.040427 0 +C C68 1 0.83293479 0.53617802 0.84652411 1 0 -0.118775 0 3.729078 0 0 -0.134814 0 3.975446 0 0 -0.139937 0 3.998026 0 -0.07334 0 -0.086252 -0.131354 0 3.959983 0 +C C69 1 0.66707345 0.03617820 0.15347694 1 0 -0.118788 0 3.728985 0 0 -0.134831 0 3.975362 0 0 -0.13994 0 3.997926 0 -0.073537 0 -0.086305 -0.131369 0 3.959899 0 +C C70 1 0.16706872 0.46382320 0.15347557 1 0 -0.118742 0 3.728998 0 0 -0.134777 0 3.975374 0 0 -0.139887 0 3.997941 0 -0.073071 0 -0.086234 -0.131314 0 3.959907 0 +C C71 1 0.33292708 0.96382381 0.84652442 1 0 -0.118813 0 3.728976 0 0 -0.134848 0 3.975368 0 0 -0.139954 0 3.99793 0 -0.073666 0 -0.086287 -0.131389 0 3.959906 0 +C C72 1 0.86984712 0.55373257 0.76838539 1 0 -0.049198 0 3.732187 0 0 -0.076955 0 3.986735 0 0 -0.075315 0 4.005799 0 -0.098043 0 -0.074296 -0.077862 0 3.973676 0 +C C73 1 0.63015815 0.05373038 0.23161559 1 0 -0.049219 0 3.732179 0 0 -0.076937 0 3.986712 0 0 -0.075288 0 4.005774 0 -0.098071 0 -0.074266 -0.077839 0 3.973651 0 +C C74 1 0.13015937 0.44626865 0.23161436 1 0 -0.049228 0 3.732135 0 0 -0.076971 0 3.986686 0 0 -0.075328 0 4.005745 0 -0.097977 0 -0.074314 -0.077874 0 3.973622 0 +C C75 1 0.36983941 0.94627005 0.76838570 1 0 -0.049225 0 3.732199 0 0 -0.076999 0 3.986729 0 0 -0.075352 0 4.005784 0 -0.097924 0 -0.074311 -0.077905 0 3.973673 0 +C C76 1 0.83188670 0.59107597 0.98478713 1 0 -0.109109 0 3.766904 0 0 -0.130508 0 4.021268 0 0 -0.131914 0 4.041391 0 -0.137768 0 -0.089792 -0.129398 0 4.007322 0 +C C77 1 0.66811410 0.09107615 0.01521315 1 0 -0.109084 0 3.766869 0 0 -0.130482 0 4.02122 0 0 -0.131894 0 4.041349 0 -0.137808 0 -0.089775 -0.129373 0 4.007275 0 +C C78 1 0.16811383 0.40892367 0.01521189 1 0 -0.109054 0 3.766997 0 0 -0.130458 0 4.021336 0 0 -0.131871 0 4.041466 0 -0.137812 0 -0.089718 -0.129351 0 4.007392 0 +C C79 1 0.33188346 0.90892586 0.98478755 1 0 -0.109025 0 3.766993 0 0 -0.13043 0 4.021309 0 0 -0.13184 0 4.041438 0 -0.137767 0 -0.089757 -0.129322 0 4.007365 0 +C C80 1 0.84987838 0.65772450 0.04692604 1 0 -0.117249 0 3.745689 0 0 -0.137339 0 3.997467 0 0 -0.139926 0 4.017258 0 -0.057072 0 -0.091908 -0.135466 0 3.983775 0 +C C81 1 0.65012094 0.15772389 0.95307303 1 0 -0.117349 0 3.745636 0 0 -0.137449 0 3.997431 0 0 -0.140029 0 4.017221 0 -0.057049 0 -0.091975 -0.135574 0 3.983741 0 +C C82 1 0.15011918 0.34227515 0.95307231 1 0 -0.117319 0 3.745687 0 0 -0.1374 0 3.997491 0 0 -0.139979 0 4.017279 0 -0.057062 0 -0.091958 -0.135525 0 3.983802 0 +C C83 1 0.34987364 0.84227576 0.04692643 1 0 -0.117356 0 3.745637 0 0 -0.137427 0 3.997429 0 0 -0.140012 0 4.017219 0 -0.057149 0 -0.091919 -0.135553 0 3.983737 0 +C C84 1 0.79015972 0.63330632 0.12542830 1 0 0.091168 0 3.835128 0 0 0.108968 0 4.066571 0 0 0.11149 0 4.090397 0 -0.017798 0 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0.682567 0 4.123384 0 0 0.719636 0 4.115131 0 1.564614 0 0.232948 0.65799 0 4.130742 0 +C C110 1 0.35723705 0.44524053 0.63910291 1 0 0.725916 0 3.83752 0 0 0.682622 0 4.123409 0 0 0.71969 0 4.115152 0 1.564671 0 0.23297 0.658046 0 4.130766 0 +C C111 1 0.14277215 0.94524429 0.36089857 1 0 0.7258 0 3.837497 0 0 0.682492 0 4.123587 0 0 0.719552 0 4.115339 0 1.564408 0 0.232847 0.657923 0 4.130932 0 +C C112 1 0.70730126 0.87051178 0.47755330 1 0 0.665827 0 3.796808 0 0 0.596084 0 4.100104 0 0 0.632516 0 4.096071 0 1.548777 0 0.180777 0.571229 0 4.110605 0 +C C113 1 0.79270103 0.37051354 0.52244878 1 0 0.665868 0 3.796585 0 0 0.596109 0 4.099941 0 0 0.632535 0 4.095927 0 1.548608 0 0.180762 0.571252 0 4.110444 0 +C C114 1 0.29269630 0.12948629 0.52244858 1 0 0.665947 0 3.796876 0 0 0.596068 0 4.100266 0 0 0.632499 0 4.096249 0 1.548685 0 0.180765 0.571215 0 4.110765 0 +C C115 1 0.20729652 0.62948690 0.47755192 1 0 0.665852 0 3.796649 0 0 0.596098 0 4.100006 0 0 0.632526 0 4.095981 0 1.548758 0 0.180783 0.571241 0 4.110506 0 +O O116 1 0.90874695 0.61085459 0.61013651 1 0 -0.766487 0 2.015005 0 0 -0.717347 0 2.279711 0 0 -0.756072 0 2.263001 0 -1.211604 0 -0.430854 -0.698816 0 2.288477 0 +O O117 1 0.59124939 0.11085476 0.38986425 1 0 -0.766455 0 2.015036 0 0 -0.717356 0 2.279804 0 0 -0.756077 0 2.263105 0 -1.211552 0 -0.430875 -0.698827 0 2.288575 0 +O O118 1 0.09124912 0.38914270 0.38986298 1 0 -0.766433 0 2.01502 0 0 -0.71728 0 2.27968 0 0 -0.755996 0 2.262978 0 -1.211542 0 -0.430829 -0.698747 0 2.288454 0 +O O119 1 0.40874817 0.88914646 0.61013587 1 0 -0.766364 0 2.015054 0 0 -0.717288 0 2.279826 0 0 -0.755999 0 2.263138 0 -1.211653 0 -0.430822 -0.698762 0 2.288588 0 +O O120 1 0.08155431 0.75605898 0.64714355 1 0 -0.715142 0 2.074324 0 0 -0.665746 0 2.336642 0 0 -0.702837 0 2.323264 0 -1.189684 0 -0.385457 -0.647672 0 2.343126 0 +O O121 1 0.41844298 0.25605758 0.35285530 1 0 -0.715198 0 2.074417 0 0 -0.665765 0 2.336705 0 0 -0.702875 0 2.323339 0 -1.189656 0 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2.419273 0 +O O134 1 0.21804389 0.21220350 0.49005710 1 0 -0.754138 0 2.13588 0 0 -0.700459 0 2.411763 0 0 -0.745749 0 2.399051 0 -1.199119 0 -0.392458 -0.682594 0 2.419367 0 +O O135 1 0.28195340 0.71220411 0.50994175 1 0 -0.754156 0 2.135917 0 0 -0.700454 0 2.411727 0 0 -0.745748 0 2.399014 0 -1.199112 0 -0.392485 -0.682588 0 2.419326 0 +O O136 1 0.81301964 0.95242305 0.47282163 1 0 -0.769468 0 2.255981 0 0 -0.704706 0 2.521359 0 0 -0.750334 0 2.508417 0 -1.213473 0 -0.418797 -0.685867 0 2.527921 0 +O O137 1 0.68697967 0.45242480 0.52717920 1 0 -0.769465 0 2.255945 0 0 -0.704681 0 2.521332 0 0 -0.750324 0 2.508389 0 -1.213443 0 -0.418779 -0.685844 0 2.527892 0 +O O138 1 0.18697643 0.04757581 0.52718079 1 0 -0.769514 0 2.25606 0 0 -0.704754 0 2.521528 0 0 -0.750387 0 2.508591 0 -1.21347 0 -0.418801 -0.685916 0 2.528091 0 +O O139 1 0.31301491 0.54757485 0.47282143 1 0 -0.769471 0 2.255934 0 0 -0.704696 0 2.521315 0 0 -0.750336 0 2.508377 0 -1.21348 0 -0.418771 -0.685858 0 2.527875 0 diff --git a/qmof_database/relaxed_structures/qmof-9f28361.cif b/qmof_database/relaxed_structures/qmof-9f28361.cif new file mode 100644 index 0000000000000000000000000000000000000000..066f98c3d2a3c9d46b91160a4a5326e53774f812 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-9f28361.cif @@ -0,0 +1,217 @@ +# generated using pymatgen +data_Zr3H35(C2O)18 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 14.82883250 +_cell_length_b 14.84422968 +_cell_length_c 14.70903482 +_cell_angle_alpha 60.64053731 +_cell_angle_beta 59.71590234 +_cell_angle_gamma 59.76228049 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zr3H35(C2O)18 +_chemical_formula_sum 'Zr6 H70 C72 O36' +_cell_volume 2291.13683033 +_cell_formula_units_Z 2 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zr Zr0 1 0.88799064 0.87742097 0.61907442 1 2.632311 0 1.624344 2.364519 0 2.757237 0 +Zr Zr1 1 0.12017056 0.12086943 0.38692463 1 2.63713 0 1.631793 2.374191 0 2.730327 0 +Zr Zr2 1 0.12638671 0.87850965 0.61901042 1 2.635067 0 1.62882 2.371844 0 2.723544 0 +Zr Zr3 1 0.88187444 0.11928526 0.38674794 1 2.631054 0 1.628559 2.367383 0 2.753585 0 +Zr Zr4 1 0.12480192 0.88497013 0.37671189 1 2.632209 0 1.631155 2.361106 0 2.757978 0 +Zr Zr5 1 0.88172903 0.11399693 0.62892704 1 2.627987 0 1.628786 2.362574 0 2.743517 0 +H H6 1 0.10920541 0.71916293 0.58330620 1 0.591833 0 0.329236 0.419431 0 0.864849 0 +H H7 1 0.09083359 0.09770090 0.22089123 1 0.597083 0 0.329894 0.418886 0 0.866361 0 +H H8 1 0.09234330 0.08697692 0.60793581 1 0.600588 0 0.3293 0.417695 0 0.867608 0 +H H9 1 0.72068454 0.09337745 0.59700753 1 0.617808 0 0.328972 0.417386 0 0.869742 0 +H H10 1 0.76227279 0.62501867 0.94202769 1 0.074179 0 0.100451 0.116485 0 1.036784 0 +H H11 1 0.85405938 0.52534223 0.87178404 1 0.045372 0 0.10279 0.117765 0 0.976459 0 +H H12 1 0.83134740 0.37470584 0.05629116 1 0.062335 0 0.099326 0.115355 0 1.036604 0 +H H13 1 0.74731372 0.47452979 0.12668008 1 0.066497 0 0.103309 0.118536 0 0.978951 0 +H H14 1 0.28598308 0.34301940 0.40921248 1 0.026829 0 0.087057 0.119054 0 1.019208 0 +H H15 1 0.21969862 0.25372031 0.44418949 1 0.068923 0 0.08724 0.128365 0 1.051112 0 +H H16 1 0.23044214 0.36129909 0.31702003 1 0.063803 0 0.098042 0.146963 0 0.999809 0 +H H17 1 0.73539095 0.61380482 0.63686637 1 0.022646 0 0.087883 0.120718 0 1.022 0 +H H18 1 0.79065020 0.63843134 0.70191823 1 0.025309 0 0.091012 0.124667 0 1.009581 0 +H H19 1 0.78979537 0.72198499 0.56710020 1 0.072003 0 0.094575 0.143245 0 1.011656 0 +H H20 1 0.25038969 0.52411962 0.29789137 1 0.054527 0 0.099896 0.143656 0 0.980888 0 +H H21 1 0.20549254 0.62263950 0.36036857 1 0.074789 0 0.094425 0.137488 0 1.078701 0 +H H22 1 0.27776221 0.48206453 0.41899587 1 0.020795 0 0.090221 0.122109 0 1.00762 0 +H H23 1 0.78964001 0.37694413 0.69422035 1 0.06096 0 0.096975 0.140145 0 1.048477 0 +H H24 1 0.88685406 0.33252232 0.75456697 1 0.034323 0 0.092585 0.129706 0 1.007804 0 +H H25 1 0.78224387 0.46333866 0.75082173 1 0.069441 0 0.089904 0.125618 0 1.019609 0 +H H26 1 0.31845817 0.28833152 0.95129626 1 0.026386 0 0.082841 0.110688 0 1.031791 0 +H H27 1 0.27174232 0.22375211 0.09697236 1 0.091583 0 0.088116 0.132025 0 1.071262 0 +H H28 1 0.39226175 0.25853482 0.03096346 1 0.06486 0 0.099756 0.150703 0 0.976373 0 +H H29 1 0.62036549 0.79499817 0.87092771 1 0.035096 0 0.094356 0.129155 0 1.007827 0 +H H30 1 0.69998106 0.78653436 0.93326426 1 0.080449 0 0.095658 0.137882 0 1.011889 0 +H H31 1 0.58258357 0.74268997 0.01824151 1 -0.001078 0 0.088973 0.121666 0 1.016546 0 +H H32 1 0.57454768 0.23999391 0.85611116 1 0.029588 0 0.098171 0.139398 0 0.977336 0 +H H33 1 0.58823668 0.21357782 0.74508777 1 0.071095 0 0.086335 0.124781 0 1.057005 0 +H H34 1 0.45620384 0.28637839 0.82323269 1 0.029165 0 0.087794 0.123774 0 1.024481 0 +H H35 1 0.38730255 0.78393875 0.14394254 1 0.080162 0 0.093959 0.134081 0 1.046161 0 +H H36 1 0.29288295 0.89368420 0.07865266 1 0.079184 0 0.095322 0.14134 0 1.007063 0 +H H37 1 0.42023353 0.81490706 0.00045413 1 0.02654 0 0.088493 0.121899 0 1.010496 0 +H H38 1 0.82710947 0.21363469 0.85007734 1 0.069991 0 0.093063 0.131847 0 1.047514 0 +H H39 1 0.76063739 0.11599650 0.92699354 1 0.047927 0 0.097782 0.144925 0 0.9989 0 +H H40 1 0.74324096 0.20090171 0.99163208 1 0.018716 0 0.088005 0.12177 0 1.01363 0 +H H41 1 0.16531109 0.74476039 0.14984937 1 0.025751 0 0.097634 0.141468 0 0.969635 0 +H H42 1 0.04680447 0.78362264 0.26068595 1 0.099702 0 0.090699 0.135663 0 1.059476 0 +H H43 1 0.04833470 0.71098445 0.19369377 1 0.031776 0 0.087641 0.122105 0 1.020307 0 +H H44 1 0.78857855 0.20534160 0.13047277 1 0.044112 0 0.095483 0.130945 0 1.001652 0 +H H45 1 0.92488839 0.20380239 0.07798094 1 0.04007 0 0.091734 0.129391 0 1.019529 0 +H H46 1 0.85546471 0.25438423 0.98441382 1 0.022641 0 0.088056 0.119064 0 1.018265 0 +H H47 1 0.05909106 0.76271738 0.93497624 1 0.047858 0 0.086057 0.126159 0 1.038518 0 +H H48 1 0.18023497 0.77066563 0.91873662 1 0.081423 0 0.099687 0.150518 0 0.980517 0 +H H49 1 0.10419776 0.70186126 0.04986367 1 0.031658 0 0.085735 0.119194 0 1.05133 0 +H H50 1 0.50306301 0.55478362 0.24191991 1 -0.001265 0 0.088598 0.122516 0 1.013534 0 +H H51 1 0.35971393 0.60457806 0.31778717 1 0.06614 0 0.09361 0.134307 0 1.059425 0 +H H52 1 0.44061364 0.68724294 0.25673992 1 0.059005 0 0.094369 0.135537 0 1.025355 0 +H H53 1 0.63726514 0.47016161 0.66250723 1 0.024328 0 0.098464 0.13788 0 0.981396 0 +H H54 1 0.75266002 0.41474243 0.55815140 1 0.086734 0 0.092643 0.135134 0 1.052461 0 +H H55 1 0.69811409 0.55823070 0.53572538 1 0.019124 0 0.089477 0.121227 0 1.017813 0 +H H56 1 0.63363926 0.36716405 0.29703140 1 0.049916 0 0.091806 0.125012 0 1.010717 0 +H H57 1 0.57722938 0.28886824 0.43304880 1 0.0573 0 0.092719 0.137208 0 1.01039 0 +H H58 1 0.48727862 0.39908425 0.35988470 1 0.015618 0 0.087909 0.121581 0 1.019024 0 +H H59 1 0.56340252 0.68963376 0.54407404 1 0.00516 0 0.087992 0.118907 0 1.017094 0 +H H60 1 0.42155527 0.75375218 0.55592823 1 0.08744 0 0.091131 0.13992 0 1.059829 0 +H H61 1 0.46234778 0.63815854 0.66478651 1 0.044986 0 0.09761 0.142191 0 0.978955 0 +H H62 1 0.28868766 0.04856810 0.73616999 1 0.033774 0 0.089448 0.120038 0 1.004813 0 +H H63 1 0.24343730 0.98612280 0.69729457 1 0.047453 0 0.089429 0.127569 0 1.050042 0 +H H64 1 0.33706680 0.90454029 0.77023116 1 0.028188 0 0.098161 0.137412 0 0.978201 0 +H H65 1 0.68957642 0.07952255 0.23330840 1 0.043512 0 0.09363 0.129454 0 0.998964 0 +H H66 1 0.77596636 0.98071616 0.31285823 1 0.035865 0 0.091703 0.132806 0 1.031946 0 +H H67 1 0.72133692 0.93874192 0.26262013 1 0.041199 0 0.091292 0.124137 0 1.000892 0 +H H68 1 0.49438177 0.90697634 0.77074373 1 0.025925 0 0.094154 0.129034 0 0.997996 0 +H H69 1 0.58211737 0.98562049 0.69553415 1 0.056497 0 0.087692 0.123246 0 1.05886 0 +H H70 1 0.43539226 0.05107943 0.73431021 1 0.024623 0 0.0902 0.122556 0 1.000987 0 +H H71 1 0.56256890 0.92935942 0.27617550 1 0.01725 0 0.090224 0.121589 0 0.994799 0 +H H72 1 0.42594794 0.02758385 0.29455733 1 0.095384 0 0.093932 0.143974 0 1.042011 0 +H H73 1 0.54215492 0.07095561 0.22264481 1 0.040705 0 0.095125 0.133221 0 0.989442 0 +H H74 1 0.99185815 0.52375231 0.21207018 1 0.616109 0 0.338313 0.368386 0 0.872655 0 +H H75 1 0.22132444 0.48822392 0.79316904 1 0.597929 0 0.332555 0.359735 0 0.885167 0 +C C76 1 0.00766691 0.69634443 0.49441087 1 1.530329 0 0.239563 0.646551 0 4.048417 0 +C C77 1 0.29637099 0.01406039 0.18527958 1 1.522332 0 0.236183 0.642834 0 4.069352 0 +C C78 1 0.00082909 0.29453401 0.52388032 1 1.525103 0 0.234467 0.640052 0 4.063594 0 +C C79 1 0.69532960 0.99612480 0.80539283 1 1.521929 0 0.235888 0.644315 0 4.070647 0 +C C80 1 0.01406808 0.68924573 0.80005953 1 1.573719 0 0.229617 0.626131 0 4.144642 0 +C C81 1 0.70221226 0.99526215 0.49923841 1 1.551217 0 0.23777 0.655452 0 4.08211 0 +C C82 1 0.99356454 0.31287037 0.21042973 1 1.576977 0 0.231203 0.629579 0 4.136334 0 +C C83 1 0.31042303 0.99751649 0.49876561 1 1.540051 0 0.245961 0.662882 0 4.059558 0 +C C84 1 0.32619496 0.71250526 0.47619001 1 1.52511 0 0.238508 0.648212 0 4.059556 0 +C C85 1 0.98767926 0.98049790 0.82414740 1 1.543496 0 0.240074 0.650586 0 4.056095 0 +C C86 1 0.70558992 0.31144973 0.50015094 1 1.523185 0 0.239568 0.651848 0 4.057077 0 +C C87 1 0.99306621 0.99466684 0.20504814 1 1.517894 0 0.237765 0.646708 0 4.068644 0 +C C88 1 0.01134672 0.38702188 0.52998442 1 -0.035652 0 -0.018206 -0.163917 0 3.889638 0 +C C89 1 0.00981330 0.59058252 0.50081938 1 -0.084899 0 -0.01877 -0.163976 0 3.882913 0 +C C90 1 0.10827386 0.41585220 0.46030702 1 0.022719 0 0.000196 0.110891 0 3.89994 0 +C C91 1 0.91393220 0.55919017 0.57352322 1 0.039716 0 -0.006056 0.091287 0 3.903647 0 +C C92 1 0.10801153 0.51671326 0.44777135 1 0.033875 0 -0.005681 0.09971 0 3.902188 0 +C C93 1 0.92039495 0.45219906 0.59759817 1 -0.012455 0 -0.003357 0.103342 0 3.903745 0 +C C94 1 0.38092930 0.02386523 0.07039180 1 -0.015788 0 -0.018138 -0.16444 0 3.892936 0 +C C95 1 0.58198657 0.00842797 0.89170122 1 0.004558 0 -0.019152 -0.163388 0 3.909931 0 +C C96 1 0.41389327 0.11769175 0.00249124 1 -0.040586 0 -0.003373 0.105412 0 3.919045 0 +C C97 1 0.54335814 0.91805103 0.95355778 1 -0.030979 0 -0.005767 0.094941 0 3.914003 0 +C C98 1 0.51105436 0.11230503 0.90777209 1 -0.012212 0 -0.005334 0.095386 0 3.904305 0 +C C99 1 0.43565862 0.93128865 0.03276502 1 -0.010893 0 0.000384 0.10864 0 3.892951 0 +C C100 1 0.97062954 0.97373588 0.93657405 1 -0.043261 0 -0.018879 -0.164064 0 3.900555 0 +C C101 1 0.97947277 0.98470778 0.11648641 1 -0.036427 0 -0.017821 -0.160732 0 3.906943 0 +C C102 1 0.89924886 0.06815520 0.97186007 1 -0.00567 0 -0.000737 0.105648 0 3.900386 0 +C C103 1 0.02735495 0.88165045 0.09944266 1 -0.02598 0 -0.003138 0.100725 0 3.899677 0 +C C104 1 0.91562740 0.07820014 0.05231834 1 0.029934 0 -0.007696 0.089437 0 3.918875 0 +C C105 1 0.03046316 0.87870715 0.00340633 1 -0.008071 0 -0.003493 0.103784 0 3.926438 0 +C C106 1 0.43870198 0.62353242 0.46349027 1 -0.061906 0 -0.01696 -0.16108 0 3.889828 0 +C C107 1 0.61568384 0.42202861 0.48443294 1 -0.009264 0 -0.019032 -0.159648 0 3.898866 0 +C C108 1 0.47494224 0.55762159 0.39877618 1 0.03452 0 -0.005471 0.097895 0 3.921253 0 +C C109 1 0.59805022 0.50026047 0.52550351 1 -0.003023 0 -0.005846 0.097953 0 3.914377 0 +C C110 1 0.55326260 0.45100615 0.42022791 1 -0.06314 0 -0.009417 0.085611 0 3.920941 0 +C C111 1 0.50492825 0.59816762 0.52182113 1 0.026134 0 8.3e-05 0.110862 0 3.89789 0 +C C112 1 0.01647991 0.58721947 0.89911418 1 -0.001586 0 -0.013196 -0.120474 0 3.961898 0 +C C113 1 0.99509650 0.41402640 0.11058101 1 -0.00199 0 -0.012788 -0.119707 0 3.958403 0 +C C114 1 0.93176478 0.54375997 0.95268499 1 0.009693 0 5.2e-05 0.073824 0 3.886588 0 +C C115 1 0.07854084 0.46201325 0.06071634 1 -0.048743 0 0.000883 -0.08529 0 3.919507 0 +C C116 1 0.92405968 0.45707441 0.05278743 1 -0.002038 0 0.001038 0.076842 0 3.887921 0 +C C117 1 0.09610564 0.53797705 0.95219465 1 -0.064375 0 -0.000262 -0.089346 0 3.926151 0 +C C118 1 0.83265219 0.54794721 0.94287185 1 0.000186 0 -0.150164 -0.200922 0 3.850436 0 +C C119 1 0.82233958 0.45210051 0.05712959 1 -0.031395 0 -0.150105 -0.202191 0 3.851145 0 +C C120 1 0.41221902 0.99628757 0.49869888 1 -0.047536 0 -0.016465 -0.155919 0 3.918976 0 +C C121 1 0.60117370 0.99352691 0.49996943 1 -0.055676 0 -0.017701 -0.150123 0 3.926685 0 +C C122 1 0.41300944 0.98800088 0.59819478 1 0.007696 0 -0.007088 0.091803 0 3.924521 0 +C C123 1 0.60116061 0.99909507 0.40154135 1 -0.025562 0 -0.009513 0.086367 0 3.940335 0 +C C124 1 0.50813502 0.98787838 0.59832759 1 0.022829 0 -0.011662 0.084405 0 3.939227 0 +C C125 1 0.50521247 0.00245220 0.39998225 1 0.032836 0 -0.004882 0.096425 0 3.919933 0 +C C126 1 0.21612487 0.33907977 0.40530454 1 -0.071188 0 -0.248465 -0.412579 0 3.965173 0 +C C127 1 0.80192488 0.63718359 0.62265188 1 -0.042158 0 -0.246132 -0.40812 0 3.983014 0 +C C128 1 0.21571458 0.53878849 0.37731771 1 -0.073805 0 -0.249816 -0.429018 0 3.989083 0 +C C129 1 0.83851290 0.40525105 0.70374461 1 -0.083965 0 -0.246752 -0.421723 0 3.979078 0 +C C130 1 0.34506088 0.22657796 0.02283338 1 -0.051525 0 -0.254354 -0.421453 0 3.99762 0 +C C131 1 0.61481059 0.80449262 0.94338687 1 -0.039326 0 -0.244339 -0.415259 0 4.000892 0 +C C132 1 0.53391168 0.21771207 0.82862943 1 -0.040388 0 -0.246254 -0.403284 0 3.97894 0 +C C133 1 0.38163892 0.85125764 0.06653791 1 -0.091033 0 -0.245017 -0.412449 0 3.972922 0 +C C134 1 0.80307669 0.15488524 0.93257980 1 -0.048768 0 -0.245821 -0.412431 0 3.971336 0 +C C135 1 0.07384779 0.77552648 0.18037895 1 -0.061694 0 -0.247836 -0.40944 0 3.968157 0 +C C136 1 0.86813893 0.19133824 0.06190671 1 -0.045374 0 -0.244879 -0.413732 0 4.008865 0 +C C137 1 0.09553863 0.77328919 0.97616048 1 -0.031384 0 -0.25481 -0.420458 0 4.003956 0 +C C138 1 0.44181724 0.60233965 0.29939252 1 -0.049846 0 -0.248746 -0.419493 0 3.987995 0 +C C139 1 0.67625217 0.48407712 0.57244839 1 -0.043148 0 -0.247157 -0.416817 0 3.991089 0 +C C140 1 0.56341924 0.37279509 0.37508434 1 -0.032316 0 -0.243744 -0.402462 0 3.985328 0 +C C141 1 0.48609604 0.67468738 0.57383994 1 -0.045167 0 -0.245748 -0.41222 0 3.961155 0 +C C142 1 0.31492190 0.98228564 0.70483562 1 -0.03624 0 -0.241479 -0.400128 0 3.971681 0 +C C143 1 0.70244854 0.99891163 0.29816612 1 -0.033927 0 -0.241455 -0.403714 0 3.978386 0 +C C144 1 0.50571472 0.98340842 0.70399997 1 -0.050922 0 -0.243148 -0.402692 0 3.98076 0 +C C145 1 0.50786655 0.00796023 0.29354944 1 -0.070336 0 -0.24151 -0.404078 0 3.956905 0 +C C146 1 0.13897990 0.44470927 0.12938490 1 1.567697 0 0.240824 0.582831 0 4.099037 0 +C C147 1 0.20922940 0.55211734 0.88790682 1 1.545585 0 0.238803 0.580779 0 4.097811 0 +O O148 1 0.93539663 0.73323698 0.57582449 1 -1.183542 0 -0.357667 -0.612439 0 2.355501 0 +O O149 1 0.26593405 0.08089697 0.23484978 1 -1.178367 0 -0.344834 -0.607275 0 2.277035 0 +O O150 1 0.06749081 0.26308269 0.43829067 1 -1.179565 0 -0.350951 -0.603846 0 2.338927 0 +O O151 1 0.74187684 0.91803425 0.76401667 1 -1.186448 0 -0.358675 -0.622177 0 2.327702 0 +O O152 1 0.09026763 0.72861504 0.76089298 1 -1.171916 0 -0.339985 -0.606042 0 2.322055 0 +O O153 1 0.73355620 0.07824955 0.43042169 1 -1.178355 0 -0.346574 -0.612832 0 2.256244 0 +O O154 1 0.92122885 0.27165638 0.24179483 1 -1.164861 0 -0.334025 -0.58947 0 2.248191 0 +O O155 1 0.27244343 0.91981370 0.57237378 1 -1.179941 0 -0.346635 -0.60968 0 2.301571 0 +O O156 1 0.27957255 0.74904959 0.40544415 1 -1.18027 0 -0.355646 -0.617021 0 2.303516 0 +O O157 1 0.91735386 0.06008403 0.77780846 1 -1.19082 0 -0.363396 -0.61195 0 2.384862 0 +O O158 1 0.73619526 0.26576091 0.58463466 1 -1.187045 0 -0.342283 -0.611772 0 2.277754 0 +O O159 1 0.07946805 0.92833841 0.23248079 1 -1.18097 0 -0.348763 -0.610005 0 2.311761 0 +O O160 1 0.07418907 0.91290310 0.77548309 1 -1.183878 0 -0.34782 -0.613444 0 2.282971 0 +O O161 1 0.74772410 0.26685429 0.42547978 1 -1.178568 0 -0.361951 -0.618752 0 2.36743 0 +O O162 1 0.91763391 0.07049963 0.24865379 1 -1.181419 0 -0.357298 -0.621613 0 2.337458 0 +O O163 1 0.27784846 0.74216690 0.56268535 1 -1.172953 0 -0.350482 -0.60725 0 2.31308 0 +O O164 1 0.93320316 0.73047019 0.76630420 1 -1.172115 0 -0.336333 -0.591759 0 2.255446 0 +O O165 1 0.26658699 0.07662492 0.42638462 1 -1.1847 0 -0.34901 -0.613968 0 2.291374 0 +O O166 1 0.06925062 0.27304342 0.25099502 1 -1.17258 0 -0.341361 -0.604155 0 2.330215 0 +O O167 1 0.74954209 0.91463906 0.56818822 1 -1.190729 0 -0.349106 -0.616907 0 2.276518 0 +O O168 1 0.74025968 0.06503256 0.77523909 1 -1.175083 0 -0.346135 -0.601176 0 2.320486 0 +O O169 1 0.07697244 0.74386688 0.41375127 1 -1.193421 0 -0.343538 -0.608667 0 2.329049 0 +O O170 1 0.26226840 0.93259718 0.23242747 1 -1.178939 0 -0.361176 -0.611989 0 2.376163 0 +O O171 1 0.92354713 0.25471812 0.59950875 1 -1.188206 0 -0.351336 -0.616867 0 2.297959 0 +O O172 1 0.80113359 0.06495550 0.57220786 1 -1.248407 0 -0.697017 -1.072732 0 2.384847 0 +O O173 1 0.06928255 0.06228065 0.57556490 1 -1.225751 0 -0.695472 -1.072145 0 2.387708 0 +O O174 1 0.06619849 0.07268404 0.30124195 1 -1.229385 0 -0.695967 -1.072422 0 2.383211 0 +O O175 1 0.07716606 0.79863351 0.56222909 1 -1.223054 0 -0.696948 -1.072799 0 2.387047 0 +O O176 1 0.15224104 0.95320959 0.45008985 1 -1.19345 0 -0.790125 -1.146073 0 2.141061 0 +O O177 1 0.95468116 0.95083638 0.45110225 1 -1.200468 0 -0.793325 -1.147857 0 2.146138 0 +O O178 1 0.95163170 0.14698927 0.45878260 1 -1.198199 0 -0.792212 -1.146515 0 2.143385 0 +O O179 1 0.95595767 0.94557756 0.65119981 1 -1.196336 0 -0.787873 -1.145461 0 2.131353 0 +O O180 1 0.06807661 0.49436683 0.21038775 1 -1.10227 0 -0.3241 -0.458939 0 2.22606 0 +O O181 1 0.23707387 0.40234138 0.11549611 1 -1.112321 0 -0.246339 -0.412619 0 2.151378 0 +O O182 1 0.26814916 0.51077747 0.80064917 1 -1.08057 0 -0.330251 -0.461526 0 2.218374 0 +O O183 1 0.25310157 0.58430125 0.91084907 1 -1.10216 0 -0.250693 -0.412944 0 2.144104 0 diff --git a/qmof_database/relaxed_structures/qmof-a8c7cd8.cif b/qmof_database/relaxed_structures/qmof-a8c7cd8.cif new file mode 100644 index 0000000000000000000000000000000000000000..c0a3aa90191c5d2a754ba6f38d9298737e73d75b --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-a8c7cd8.cif @@ -0,0 +1,139 @@ +# generated using pymatgen +data_TbH8C6NO7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.60947202 +_cell_length_b 6.79663070 +_cell_length_c 19.60042344 +_cell_angle_alpha 93.27082324 +_cell_angle_beta 90.00035894 +_cell_angle_gamma 90.00057180 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural TbH8C6NO7 +_chemical_formula_sum 'Tb4 H32 C24 N4 O28' +_cell_volume 879.05865207 +_cell_formula_units_Z 4 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Tb Tb0 1 0.74192764 0.76993310 0.89797236 1 0 2.214297 0 1.676574 0 0 2.051146 0 2.161463 0 0 2.179763 0 1.968568 0 0 1.511284 2.013807 0 2.193472 0 +Tb Tb1 1 0.24192870 0.73006712 0.60203003 1 0 2.21426 0 1.676523 0 0 2.051121 0 2.161451 0 0 2.179767 0 1.968513 0 0 1.511356 2.013862 0 2.193361 0 +Tb Tb2 1 0.25807114 0.23007072 0.10202746 1 0 2.214313 0 1.676504 0 0 2.051237 0 2.161363 0 0 2.179828 0 1.968507 0 0 1.511313 2.013863 0 2.193425 0 +Tb Tb3 1 0.75807462 0.26993082 0.39797071 1 0 2.214236 0 1.676544 0 0 2.051092 0 2.161462 0 0 2.179732 0 1.968536 0 0 1.511327 2.013792 0 2.19341 0 +H H4 1 0.30702555 0.45827466 0.85515124 1 0 0.107384 0 0.919036 0 0 0.118357 0 0.979847 0 0 0.121436 0 0.977633 0 0 0.11309 0.116198 0 0.981526 0 +H H5 1 0.80703420 0.04172002 0.64484979 1 0 0.10733 0 0.919014 0 0 0.118321 0 0.979805 0 0 0.121399 0 0.977593 0 0 0.11307 0.116169 0 0.981469 0 +H H6 1 0.69296567 0.54172034 0.14485097 1 0 0.10735 0 0.919042 0 0 0.118346 0 0.979836 0 0 0.121422 0 0.977621 0 0 0.113075 0.116192 0 0.981506 0 +H H7 1 0.19296760 0.95828086 0.35514946 1 0 0.107337 0 0.919025 0 0 0.118326 0 0.979822 0 0 0.121404 0 0.977608 0 0 0.113085 0.116176 0 0.981483 0 +H H8 1 0.15397292 0.41817278 0.92721625 1 0 0.135499 0 0.928931 0 0 0.148544 0 0.986161 0 0 0.151641 0 0.984432 0 0 0.130024 0.146407 0 0.987474 0 +H H9 1 0.65398674 0.08180856 0.57278113 1 0 0.135475 0 0.928944 0 0 0.148548 0 0.986135 0 0 0.151649 0 0.984409 0 0 0.130034 0.14641 0 0.987456 0 +H H10 1 0.84601829 0.58182958 0.07278559 1 0 0.135461 0 0.928901 0 0 0.148518 0 0.986125 0 0 0.151616 0 0.984403 0 0 0.129998 0.146378 0 0.987438 0 +H H11 1 0.34601356 0.91818789 0.42721702 1 0 0.135442 0 0.929013 0 0 0.148518 0 0.986204 0 0 0.151613 0 0.984481 0 0 0.130013 0.146381 0 0.987526 0 +H H12 1 0.18624668 0.50205715 0.75387139 1 0 0.104022 0 0.958592 0 0 0.11422 0 1.025185 0 0 0.116933 0 1.023772 0 0 0.11385 0.112124 0 1.026872 0 +H H13 1 0.68626642 0.99793365 0.74612661 1 0 0.104117 0 0.958544 0 0 0.114251 0 1.025168 0 0 0.116983 0 1.023758 0 0 0.113875 0.112151 0 1.026847 0 +H H14 1 0.81375059 0.49794374 0.24613042 1 0 0.103981 0 0.958642 0 0 0.114169 0 1.025224 0 0 0.116888 0 1.023814 0 0 0.113825 0.11207 0 1.02691 0 +H H15 1 0.31373841 0.00206722 0.25387163 1 0 0.104047 0 0.958637 0 0 0.114269 0 1.025176 0 0 0.116998 0 1.023756 0 0 0.113871 0.112169 0 1.026858 0 +H H16 1 0.92386211 0.49099107 0.73575931 1 0 0.11488 0 0.911011 0 0 0.131302 0 0.965155 0 0 0.13375 0 0.963582 0 0 0.12603 0.129592 0 0.966475 0 +H H17 1 0.42388802 0.00900919 0.76424107 1 0 0.114718 0 0.911224 0 0 0.131207 0 0.965223 0 0 0.133673 0 0.963656 0 0 0.126006 0.129496 0 0.966522 0 +H H18 1 0.07613516 0.50901423 0.26424106 1 0 0.114868 0 0.91109 0 0 0.131287 0 0.965212 0 0 0.133743 0 0.963636 0 0 0.126022 0.129574 0 0.966533 0 +H H19 1 0.57611984 0.99099316 0.23575873 1 0 0.114725 0 0.911181 0 0 0.131201 0 0.965224 0 0 0.133662 0 0.963649 0 0 0.12599 0.129491 0 0.966522 0 +H H20 1 0.00708933 0.19037153 0.83996377 1 0 0.124013 0 0.936291 0 0 0.136926 0 0.99226 0 0 0.140746 0 0.989091 0 0 0.116841 0.134306 0 0.994458 0 +H H21 1 0.50710708 0.30962897 0.66003468 1 0 0.124041 0 0.93619 0 0 0.13691 0 0.992196 0 0 0.140729 0 0.989026 0 0 0.116897 0.134297 0 0.994382 0 +H H22 1 0.99289886 0.80962787 0.16003546 1 0 0.12403 0 0.936271 0 0 0.136928 0 0.992239 0 0 0.14075 0 0.989065 0 0 0.116874 0.13431 0 0.994435 0 +H H23 1 0.49289322 0.69036896 0.33996503 1 0 0.124037 0 0.93617 0 0 0.136894 0 0.992184 0 0 0.140715 0 0.989012 0 0 0.11689 0.13428 0 0.994371 0 +H H24 1 0.80569330 0.28725214 0.79415061 1 0 0.10891 0 0.918806 0 0 0.124359 0 0.977541 0 0 0.126833 0 0.974875 0 0 0.120925 0.122761 0 0.9792 0 +H H25 1 0.30572025 0.21275432 0.70585115 1 0 0.108992 0 0.918753 0 0 0.124426 0 0.977488 0 0 0.126904 0 0.974817 0 0 0.120968 0.122833 0 0.979122 0 +H H26 1 0.19429641 0.71275612 0.20585031 1 0 0.108921 0 0.918841 0 0 0.124383 0 0.977553 0 0 0.126855 0 0.974891 0 0 0.120954 0.122785 0 0.979209 0 +H H27 1 0.69428155 0.78724361 0.29414754 1 0 0.108941 0 0.918768 0 0 0.124378 0 0.977498 0 0 0.126852 0 0.974832 0 0 0.120949 0.122783 0 0.979134 0 +H H28 1 0.57894358 0.85073715 0.03892228 1 0 0.444356 0 0.836107 0 0 0.411953 0 0.907896 0 0 0.423569 0 0.890907 0 0 0.310179 0.403773 0 0.920062 0 +H H29 1 0.07894878 0.64927028 0.46107904 1 0 0.444526 0 0.835963 0 0 0.412106 0 0.90771 0 0 0.423724 0 0.890717 0 0 0.310205 0.403923 0 0.919877 0 +H H30 1 0.42105823 0.14926225 0.96107695 1 0 0.444379 0 0.836052 0 0 0.411966 0 0.907879 0 0 0.423583 0 0.890889 0 0 0.310175 0.40379 0 0.920042 0 +H H31 1 0.92105605 0.35073060 0.53892124 1 0 0.444509 0 0.835964 0 0 0.41209 0 0.907728 0 0 0.423708 0 0.890736 0 0 0.310215 0.403909 0 0.919893 0 +H H32 1 0.79093682 0.95799518 0.03368731 1 0 0.435997 0 0.859922 0 0 0.404077 0 0.926318 0 0 0.415853 0 0.90928 0 0 0.304461 0.395778 0 0.938499 0 +H H33 1 0.29094403 0.54201584 0.46631199 1 0 0.435995 0 0.859955 0 0 0.404079 0 0.926314 0 0 0.415856 0 0.909274 0 0 0.304421 0.395773 0 0.938501 0 +H H34 1 0.20906045 0.04200570 0.96631246 1 0 0.436015 0 0.859899 0 0 0.404098 0 0.926286 0 0 0.415873 0 0.909248 0 0 0.304458 0.395798 0 0.938467 0 +H H35 1 0.70905929 0.45798210 0.53368823 1 0 0.435982 0 0.859875 0 0 0.40405 0 0.926348 0 0 0.415827 0 0.909308 0 0 0.304412 0.395743 0 0.938538 0 +C C36 1 0.17434985 0.51384974 0.88426176 1 0 -0.199891 0 3.623006 0 0 -0.247932 0 3.866913 0 0 -0.251992 0 3.876979 0 0 -0.066625 -0.245651 0 3.862159 0 +C C37 1 0.67435500 0.98614245 0.61574134 1 0 -0.199754 0 3.622731 0 0 -0.247765 0 3.866674 0 0 -0.251825 0 3.876742 0 0 -0.066592 -0.245475 0 3.861917 0 +C C38 1 0.82564440 0.48614968 0.11574053 1 0 -0.199759 0 3.622853 0 0 -0.247894 0 3.866851 0 0 -0.251948 0 3.876911 0 0 -0.066614 -0.245612 0 3.862092 0 +C C39 1 0.32564529 0.01385549 0.38425888 1 0 -0.199743 0 3.62284 0 0 -0.247788 0 3.866787 0 0 -0.251839 0 3.87685 0 0 -0.066601 -0.245507 0 3.862031 0 +C C40 1 0.21993728 0.71805884 0.91623472 1 0 0.758753 0 3.790539 0 0 0.709475 0 4.0881 0 0 0.744958 0 4.081499 0 0 0.240342 0.685428 0 4.095025 0 +C C41 1 0.71994429 0.78192495 0.58376679 1 0 0.758775 0 3.790324 0 0 0.709442 0 4.088023 0 0 0.74492 0 4.081431 0 0 0.2404 0.685401 0 4.094934 0 +C C42 1 0.78005393 0.28193615 0.08376595 1 0 0.758793 0 3.790553 0 0 0.709571 0 4.088065 0 0 0.745049 0 4.081464 0 0 0.24041 0.685522 0 4.094994 0 +C C43 1 0.28005903 0.21807445 0.41623346 1 0 0.758826 0 3.790262 0 0 0.709539 0 4.08789 0 0 0.745017 0 4.081292 0 0 0.240451 0.685499 0 4.094812 0 +C C44 1 0.03714747 0.55789704 0.77097395 1 0 -0.196136 0 3.666921 0 0 -0.251637 0 3.922024 0 0 -0.25443 0 3.932115 0 0 -0.068903 -0.250648 0 3.91834 0 +C C45 1 0.53716481 0.94209965 0.72902741 1 0 -0.196099 0 3.667112 0 0 -0.251454 0 3.921941 0 0 -0.254332 0 3.932138 0 0 -0.06882 -0.25045 0 3.91822 0 +C C46 1 0.96285131 0.44210679 0.22902740 1 0 -0.196176 0 3.666899 0 0 -0.251567 0 3.921917 0 0 -0.254382 0 3.932036 0 0 -0.068875 -0.250577 0 3.918223 0 +C C47 1 0.46284305 0.05790122 0.27097236 1 0 -0.195977 0 3.666947 0 0 -0.251419 0 3.921817 0 0 -0.254261 0 3.931957 0 0 -0.068786 -0.250413 0 3.918102 0 +C C48 1 0.89591587 0.31049828 0.84105070 1 0 -0.196751 0 3.66902 0 0 -0.254262 0 3.929715 0 0 -0.256126 0 3.936999 0 0 -0.070776 -0.253392 0 3.926639 0 +C C49 1 0.39593266 0.18950171 0.65895063 1 0 -0.196901 0 3.668853 0 0 -0.254312 0 3.929571 0 0 -0.256177 0 3.936854 0 0 -0.070925 -0.253444 0 3.926468 0 +C C50 1 0.10407383 0.68950555 0.15894964 1 0 -0.196924 0 3.669155 0 0 -0.25442 0 3.929881 0 0 -0.256276 0 3.937141 0 0 -0.07092 -0.253554 0 3.926805 0 +C C51 1 0.60406914 0.81049769 0.34104860 1 0 -0.196882 0 3.668863 0 0 -0.254257 0 3.929559 0 0 -0.256115 0 3.936836 0 0 -0.070913 -0.253384 0 3.926448 0 +C C52 1 0.74686052 0.29127394 0.89941741 1 0 0.744181 0 3.803098 0 0 0.69768 0 4.1042 0 0 0.7323 0 4.098688 0 0 0.235518 0.674296 0 4.110612 0 +C C53 1 0.24686435 0.20871572 0.60058391 1 0 0.744097 0 3.803271 0 0 0.697557 0 4.104428 0 0 0.732176 0 4.098917 0 0 0.235515 0.674181 0 4.11084 0 +C C54 1 0.25312918 0.70872105 0.10058327 1 0 0.744118 0 3.803208 0 0 0.697585 0 4.104361 0 0 0.732213 0 4.098831 0 0 0.235502 0.674201 0 4.110776 0 +C C55 1 0.75313745 0.79128811 0.39941642 1 0 0.74417 0 3.803127 0 0 0.697553 0 4.10439 0 0 0.732168 0 4.098889 0 0 0.235491 0.674173 0 4.110803 0 +C C56 1 0.02708872 0.77845979 0.76163989 1 0 0.733443 0 3.824074 0 0 0.688376 0 4.122349 0 0 0.723078 0 4.116182 0 0 0.223983 0.665129 0 4.128844 0 +C C57 1 0.52707218 0.72151908 0.73835397 1 0 0.733305 0 3.824508 0 0 0.688358 0 4.122552 0 0 0.723086 0 4.116379 0 0 0.223965 0.665075 0 4.129105 0 +C C58 1 0.97291914 0.22153813 0.23835829 1 0 0.733607 0 3.823696 0 0 0.688391 0 4.122199 0 0 0.723097 0 4.116034 0 0 0.223971 0.665144 0 4.128701 0 +C C59 1 0.47293871 0.27848622 0.26164588 1 0 0.733406 0 3.824521 0 0 0.688426 0 4.122647 0 0 0.72316 0 4.116444 0 0 0.224 0.66514 0 4.129209 0 +N N60 1 0.98978218 0.50684294 0.84123781 1 0 -0.226862 0 3.34189 0 0 -0.154273 0 3.594884 0 0 -0.173813 0 3.620379 0 0 -0.388506 -0.145139 0 3.580315 0 +N N61 1 0.48978849 0.99314798 0.65876392 1 0 -0.226823 0 3.341766 0 0 -0.154524 0 3.595296 0 0 -0.174044 0 3.620761 0 0 -0.388595 -0.145386 0 3.580733 0 +N N62 1 0.01021358 0.49315942 0.15876301 1 0 -0.226754 0 3.341744 0 0 -0.154187 0 3.594877 0 0 -0.173741 0 3.620394 0 0 -0.388441 -0.145047 0 3.580304 0 +N N63 1 0.51021180 0.00684996 0.34123579 1 0 -0.226887 0 3.341701 0 0 -0.154549 0 3.595181 0 0 -0.174098 0 3.620694 0 0 -0.388591 -0.145409 0 3.580616 0 +O O64 1 0.07143449 0.81870135 0.94180554 1 0 -0.722482 0 2.015104 0 0 -0.662795 0 2.260097 0 0 -0.699962 0 2.246974 0 0 -0.383235 -0.643395 0 2.266626 0 +O O65 1 0.57143848 0.68128686 0.55819982 1 0 -0.722507 0 2.015146 0 0 -0.66282 0 2.260195 0 0 -0.699995 0 2.247085 0 0 -0.383285 -0.643423 0 2.26672 0 +O O66 1 0.92856429 0.18129806 0.05819573 1 0 -0.722508 0 2.015073 0 0 -0.662866 0 2.260075 0 0 -0.700029 0 2.24695 0 0 -0.383282 -0.643461 0 2.266607 0 +O O67 1 0.42856332 0.31871401 0.44179944 1 0 -0.722492 0 2.015118 0 0 -0.662833 0 2.260141 0 0 -0.700003 0 2.247025 0 0 -0.383282 -0.643433 0 2.266668 0 +O O68 1 0.39916979 0.78015758 0.91856766 1 0 -0.721904 0 2.077082 0 0 -0.665143 0 2.339218 0 0 -0.701983 0 2.322671 0 0 -0.39986 -0.646719 0 2.34655 0 +O O69 1 0.89917157 0.71983244 0.58143691 1 0 -0.721884 0 2.076986 0 0 -0.665097 0 2.33916 0 0 -0.701938 0 2.322614 0 0 -0.399827 -0.646669 0 2.346467 0 +O O70 1 0.60083201 0.21984036 0.08143358 1 0 -0.721938 0 2.077245 0 0 -0.665184 0 2.33935 0 0 -0.702017 0 2.322803 0 0 -0.399862 -0.646756 0 2.346686 0 +O O71 1 0.10083023 0.28016550 0.41856535 1 0 -0.721887 0 2.076982 0 0 -0.665107 0 2.339114 0 0 -0.701946 0 2.322566 0 0 -0.399857 -0.646675 0 2.346428 0 +O O72 1 0.69489985 0.44732664 0.93351716 1 0 -0.686483 0 1.95852 0 0 -0.633537 0 2.203018 0 0 -0.668619 0 2.189177 0 0 -0.378443 -0.61602 0 2.20919 0 +O O73 1 0.19490599 0.05267724 0.56648635 1 0 -0.68634 0 1.958824 0 0 -0.633346 0 2.20328 0 0 -0.668426 0 2.18944 0 0 -0.378325 -0.615837 0 2.209453 0 +O O74 1 0.30509137 0.55267867 0.06648473 1 0 -0.686355 0 1.958754 0 0 -0.633392 0 2.203245 0 0 -0.66847 0 2.1894 0 0 -0.378365 -0.615871 0 2.209423 0 +O O75 1 0.80509431 0.94731774 0.43351279 1 0 -0.686317 0 1.958929 0 0 -0.633288 0 2.203397 0 0 -0.668364 0 2.18956 0 0 -0.378291 -0.615783 0 2.209576 0 +O O76 1 0.67347262 0.12084036 0.90848370 1 0 -0.73329 0 1.974247 0 0 -0.676212 0 2.227022 0 0 -0.712329 0 2.209372 0 0 -0.375818 -0.658154 0 2.235467 0 +O O77 1 0.17348259 0.37917068 0.59151940 1 0 -0.73339 0 1.974134 0 0 -0.676275 0 2.226909 0 0 -0.712414 0 2.209286 0 0 -0.375878 -0.658205 0 2.235333 0 +O O78 1 0.32652011 0.87916789 0.09151519 1 0 -0.733319 0 1.97405 0 0 -0.676235 0 2.226834 0 0 -0.71236 0 2.209197 0 0 -0.375846 -0.658167 0 2.235279 0 +O O79 1 0.82652073 0.62082431 0.40848026 1 0 -0.733431 0 1.973873 0 0 -0.676305 0 2.226695 0 0 -0.712433 0 2.209053 0 0 -0.375885 -0.658236 0 2.235122 0 +O O80 1 0.09018586 0.84098806 0.70569742 1 0 -0.727953 0 2.042506 0 0 -0.678742 0 2.305653 0 0 -0.715665 0 2.293029 0 0 -0.397384 -0.66022 0 2.311089 0 +O O81 1 0.59019692 0.65899741 0.79431048 1 0 -0.728125 0 2.042056 0 0 -0.678971 0 2.305159 0 0 -0.715897 0 2.292519 0 0 -0.397501 -0.660396 0 2.310592 0 +O O82 1 0.90981897 0.15900988 0.29430434 1 0 -0.728184 0 2.042186 0 0 -0.678904 0 2.305381 0 0 -0.715836 0 2.292774 0 0 -0.39749 -0.660373 0 2.310818 0 +O O83 1 0.40980792 0.34100348 0.20569082 1 0 -0.728262 0 2.042026 0 0 -0.679129 0 2.305199 0 0 -0.716052 0 2.292544 0 0 -0.397598 -0.660555 0 2.310645 0 +O O84 1 0.94879571 0.88750452 0.80913737 1 0 -0.722996 0 2.103039 0 0 -0.66988 0 2.354077 0 0 -0.70491 0 2.342523 0 0 -0.381953 -0.65191 0 2.359572 0 +O O85 1 0.44880169 0.61250075 0.69087067 1 0 -0.722623 0 2.103825 0 0 -0.669596 0 2.354837 0 0 -0.704617 0 2.343266 0 0 -0.381823 -0.651652 0 2.36037 0 +O O86 1 0.05120761 0.11249931 0.19086348 1 0 -0.722836 0 2.103065 0 0 -0.669724 0 2.354216 0 0 -0.704746 0 2.342659 0 0 -0.381835 -0.651756 0 2.359723 0 +O O87 1 0.55121827 0.38749718 0.30912802 1 0 -0.722635 0 2.103944 0 0 -0.669568 0 2.354939 0 0 -0.704596 0 2.343371 0 0 -0.381786 -0.651604 0 2.360441 0 +O O88 1 0.71574396 0.83629457 0.01867595 1 0 -0.891017 0 1.888525 0 0 -0.842012 0 2.092395 0 0 -0.871045 0 2.051956 0 0 -0.635103 -0.828422 0 2.116335 0 +O O89 1 0.21574363 0.66371570 0.48132521 1 0 -0.891179 0 1.888483 0 0 -0.842168 0 2.092274 0 0 -0.871203 0 2.051822 0 0 -0.635057 -0.828564 0 2.116216 0 +O O90 1 0.28425330 0.16370484 0.98132481 1 0 -0.891055 0 1.888463 0 0 -0.842056 0 2.092359 0 0 -0.871083 0 2.051912 0 0 -0.635098 -0.828467 0 2.116302 0 +O O91 1 0.78425818 0.33628224 0.51867450 1 0 -0.891146 0 1.888377 0 0 -0.84213 0 2.092239 0 0 -0.871162 0 2.05179 0 0 -0.635059 -0.828521 0 2.116182 0 diff --git a/qmof_database/relaxed_structures/qmof-aae514f.cif b/qmof_database/relaxed_structures/qmof-aae514f.cif new file mode 100644 index 0000000000000000000000000000000000000000..aeca4ca1ad8cee3cc9094f4cb4ab9a3a7d6bb7bc --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-aae514f.cif @@ -0,0 +1,243 @@ +# generated using pymatgen +data_CoH11C18NO4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 13.21431385 +_cell_length_b 13.20670184 +_cell_length_c 16.05211882 +_cell_angle_alpha 97.97189173 +_cell_angle_beta 94.99154519 +_cell_angle_gamma 91.09374902 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CoH11C18NO4 +_chemical_formula_sum 'Co6 H66 C108 N6 O24' +_cell_volume 2762.40399650 +_cell_formula_units_Z 6 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Co Co0 1 0.99860810 0.00413895 0.57149510 1 1.199959 2.604113 0.613192 0.761104 2.823302 2.760819 2.59 +Co Co1 1 0.00142284 0.99590049 0.42846183 1 1.206222 2.60522 0.612975 0.760373 2.823387 2.759157 2.59 +Co Co2 1 0.67496166 0.77115869 0.87457629 1 1.187359 2.605699 0.612089 0.763615 2.823282 2.777 2.589 +Co Co3 1 0.67798946 0.76294638 0.73200252 1 1.207461 2.609428 0.616623 0.761866 2.829388 2.768314 2.593 +Co Co4 1 0.32503149 0.22885630 0.12549755 1 1.188012 2.605821 0.612082 0.763499 2.823556 2.777204 2.589 +Co Co5 1 0.32197753 0.23705471 0.26807116 1 1.207661 2.609255 0.616625 0.762234 2.82964 2.767952 2.593 +H H6 1 0.17271228 0.02333727 0.72108980 1 0.122934 0.000835 0.115019 0.089302 0.000269 1.025008 0.001 +H H7 1 0.19150693 0.02492476 0.87776389 1 0.056078 0.000423 0.10838 0.117534 0.000143 0.994641 0.0 +H H8 1 0.86368083 0.01367071 0.86863129 1 0.065709 0.000478 0.106104 0.113208 7.2e-05 1.033163 0.0 +H H9 1 0.85936342 0.00904069 0.71317786 1 0.120098 0.000975 0.116699 0.093531 0.000333 1.025053 0.001 +H H10 1 0.11408347 0.03173164 0.00982167 1 0.073122 0.000127 0.107689 0.113888 5.1e-05 0.999476 0.0 +H H11 1 0.32721435 0.02545231 0.39402731 1 0.114681 0.000495 0.105439 0.11434 0.000295 1.04715 0.0 +H H12 1 0.49153745 0.03654739 0.33266042 1 0.109342 0.000254 0.102417 0.115386 8e-05 1.011522 0.0 +H H13 1 0.31918964 0.96803998 0.65068174 1 0.086599 0.000334 0.100847 0.103501 0.000199 1.028441 0.0 +H H14 1 0.94817572 0.67833069 0.59774745 1 0.120751 0.000406 0.105966 0.107245 0.000246 1.044783 0.0 +H H15 1 0.91927176 0.51796331 0.65610485 1 0.07456 0.000265 0.107309 0.115792 0.000105 0.986768 0.0 +H H16 1 0.06841696 0.67204807 0.35624469 1 0.061656 0.000455 0.102501 0.108552 0.000257 1.007979 0.0 +H H17 1 0.82734113 0.97668414 0.27888911 1 0.123932 0.000837 0.115001 0.089162 0.00027 1.025191 0.001 +H H18 1 0.80851236 0.97506890 0.12220909 1 0.055159 0.000425 0.108427 0.117692 0.000144 0.994748 0.0 +H H19 1 0.13634796 0.98634571 0.13131677 1 0.066019 0.000479 0.106025 0.112955 7.3e-05 1.033199 0.0 +H H20 1 0.14067747 0.99100187 0.28678070 1 0.120157 0.000976 0.116696 0.093654 0.000333 1.025252 0.001 +H H21 1 0.88592537 0.96826886 0.99015321 1 0.072876 0.000127 0.107691 0.114042 5.1e-05 0.9994 0.0 +H H22 1 0.67281336 0.97461152 0.60592520 1 0.114831 0.000494 0.105433 0.11444 0.000295 1.046785 0.0 +H H23 1 0.50846452 0.96346191 0.66727696 1 0.109948 0.000255 0.102215 0.115263 8e-05 1.011414 0.0 +H H24 1 0.68082298 0.03194403 0.34923803 1 0.086487 0.000335 0.100985 0.103755 0.000199 1.027725 0.0 +H H25 1 0.05184666 0.32174274 0.40216899 1 0.120422 0.000408 0.105732 0.106809 0.000246 1.045086 0.0 +H H26 1 0.08065678 0.48203085 0.34380663 1 0.072783 0.000266 0.107372 0.115869 0.000105 0.987163 0.0 +H H27 1 0.93157951 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-0.000515 3.95214 0.0 +C C133 1 0.78461905 0.73576268 0.13873461 1 -0.041351 0.002086 -0.081523 -0.184665 0.001027 3.953971 0.002 +C C134 1 0.70452037 0.76698310 0.18768613 1 -0.049818 -0.000382 0.007578 0.145824 -0.000531 4.03565 0.0 +C C135 1 0.61860704 0.80502981 0.14556833 1 -0.025374 0.002255 -0.083349 -0.178434 0.001067 3.929343 0.002 +C C136 1 0.61606043 0.80862424 0.05934965 1 0.483682 0.0011 0.048309 0.092729 0.000418 3.953055 0.001 +C C137 1 0.71434195 0.75999824 0.27774660 1 -0.019446 -8.4e-05 -0.07666 -0.115275 -0.0002 3.945129 0.0 +C C138 1 0.63621138 0.75645826 0.32635170 1 -0.047741 4.7e-05 -0.076221 -0.108589 -0.000126 3.947673 0.0 +C C139 1 0.64670332 0.75046026 0.41664730 1 -0.049126 -0.000271 0.008033 0.144684 -0.000413 4.025999 0.0 +C C140 1 0.74085865 0.76118164 0.46553904 1 0.052289 0.002211 -0.082347 -0.169285 0.000992 3.91893 0.002 +C C141 1 0.74427144 0.76218543 0.55215473 1 0.475208 0.001563 0.048812 0.097272 0.000801 3.926549 0.001 +C C142 1 0.57033606 0.73716983 0.54640927 1 0.470594 0.000306 0.050871 0.100706 -0.000474 3.941841 0.0 +C C143 1 0.56011264 0.73728571 0.45948175 1 -0.021233 0.002025 -0.080311 -0.17225 0.000966 3.92925 0.002 +C C144 1 0.63565567 0.23442539 0.21762109 1 -0.051296 0.008189 -0.020104 -0.028905 0.004223 4.001704 0.007 +C C145 1 0.69009922 0.23898850 0.14825588 1 0.000934 -0.004722 -0.081818 -0.141679 -0.00541 3.939601 -0.003 +C C146 1 0.79740635 0.23971915 0.15604727 1 -0.025251 -0.000904 -0.006142 0.075075 -0.001094 4.00799 0.0 +C C147 1 0.85545080 0.24566177 0.08621049 1 -0.052855 0.000113 -0.092516 -0.132418 -0.000113 3.98529 0.0 +C C148 1 0.95978783 0.24461766 0.09602605 1 -0.092794 0.000225 -0.089394 -0.097138 -0.000121 4.007691 0.0 +C C149 1 0.01143127 0.23654587 0.17611321 1 -0.014562 0.00767 -0.021258 -0.039305 0.004061 4.00425 0.007 +C C150 1 0.95667079 0.23011824 0.24501915 1 -0.058422 -0.00437 -0.07656 -0.133527 -0.005054 3.918559 -0.002 +C C151 1 0.84954067 0.23293921 0.23729405 1 0.043123 -0.001271 -0.003513 0.077815 -0.00151 3.992405 0.0 +C C152 1 0.79207816 0.22780466 0.30751628 1 -0.111497 0.000419 -0.085442 -0.12025 5.3e-05 3.960186 0.0 +C C153 1 0.68772011 0.22974984 0.29819030 1 0.00191 -0.000114 -0.088892 -0.101734 -0.000433 3.994129 0.0 +C C154 1 0.52275669 0.23425584 0.20769815 1 1.554483 -0.013754 0.214869 0.56883 -0.018071 4.156786 -0.012 +C C155 1 0.12403680 0.23249749 0.18540993 1 1.474312 -0.013286 0.212172 0.561236 -0.017837 4.171235 -0.012 +C C156 1 0.33063104 0.91828165 0.17330766 1 0.035841 0.007232 -0.022081 -0.038883 0.003793 4.002118 0.007 +C C157 1 0.31426773 0.86876475 0.24191060 1 -0.102899 -0.005162 -0.077087 -0.138746 -0.005878 3.928991 -0.003 +C C158 1 0.31678203 0.76124150 0.23615150 1 0.045345 -0.001292 -0.006849 0.073491 -0.001529 4.010441 0.0 +C C159 1 0.29867028 0.70904678 0.30551912 1 -0.105712 -2.2e-05 -0.08726 -0.133923 -0.000297 3.989843 0.0 +C C160 1 0.30186833 0.60406886 0.29785591 1 -0.041479 0.000239 -0.084219 -0.09868 -0.000193 3.985713 0.0 +C C161 1 0.32209533 0.54619889 0.21990376 1 0.091871 0.007761 -0.015202 -0.021907 0.004066 3.981825 0.007 +C C162 1 0.33962470 0.59511349 0.15131563 1 -0.143712 -0.004813 -0.076636 -0.136509 -0.005556 3.919746 -0.003 +C C163 1 0.33793738 0.70283546 0.15761728 1 0.036685 -0.001412 -0.006812 0.069971 -0.001666 4.01626 0.0 +C C164 1 0.35532667 0.75545056 0.08847603 1 -0.080072 1.5e-05 -0.087287 -0.137296 -0.000242 4.006063 0.0 +C C165 1 0.35081758 0.86029057 0.09542873 1 -0.061231 0.000158 -0.087413 -0.107463 -0.000218 3.996705 0.0 +C C166 1 0.32586349 0.03182277 0.18106294 1 1.480772 -0.013724 0.208693 0.550407 -0.018188 4.185646 -0.011 +C C167 1 0.32383310 0.43251053 0.21163348 1 1.489605 -0.014184 0.215156 0.570834 -0.018713 4.158786 -0.012 +C C168 1 0.22479557 0.25948159 0.94745672 1 0.463052 0.000204 0.050119 0.098584 -0.000519 3.951996 0.0 +C C169 1 0.21537863 0.26423507 0.86128533 1 -0.04156 0.002086 -0.081681 -0.184827 0.001028 3.954123 0.002 +C C170 1 0.29547723 0.23300863 0.81234498 1 -0.048256 -0.000387 0.007732 0.145994 -0.000537 4.035798 0.0 +C C171 1 0.38139075 0.19496734 0.85447087 1 -0.024168 0.002255 -0.083393 -0.178615 0.001068 3.929323 0.002 +C C172 1 0.38393180 0.19139425 0.94068775 1 0.484424 0.001096 0.048353 0.093131 0.000414 3.952842 0.001 +C C173 1 0.28567012 0.23999362 0.72228924 1 -0.022231 -7.9e-05 -0.076805 -0.115545 -0.000195 3.944609 0.0 +C C174 1 0.36380777 0.24354506 0.67367963 1 -0.047048 4.1e-05 -0.076247 -0.108634 -0.000132 3.94713 0.0 +C C175 1 0.35330156 0.24954835 0.58338739 1 -0.048667 -0.000267 0.008159 0.144951 -0.000408 4.02613 0.0 +C C176 1 0.25914776 0.23882701 0.53449824 1 0.051724 0.002215 -0.0824 -0.169143 0.000993 3.918421 0.002 +C C177 1 0.25573140 0.23783161 0.44788447 1 0.475018 0.001568 0.04893 0.097209 0.000804 3.926722 0.001 +C C178 1 0.42965688 0.26284862 0.45362195 1 0.502134 0.000287 0.051063 0.100845 -0.000473 3.940927 0.0 +C C179 1 0.43988632 0.26273048 0.54054963 1 -0.021313 0.002025 -0.080519 -0.172525 0.000966 3.929253 0.002 +N N180 1 0.01587206 0.01610250 0.71096710 1 -1.216079 0.043509 -0.31662 -0.213335 0.025149 3.450841 0.034 +N N181 1 0.98416764 0.98392099 0.28899616 1 -1.217137 0.043626 -0.316586 -0.213085 0.025204 3.449622 0.034 +N N182 1 0.69248217 0.77654933 0.01292955 1 -1.231694 0.042485 -0.316478 -0.213419 0.024576 3.463952 0.033 +N N183 1 0.66056347 0.75083918 0.59275688 1 -1.219434 0.043425 -0.31545 -0.212897 0.025003 3.449631 0.033 +N N184 1 0.30750947 0.22347679 0.98710615 1 -1.233089 0.04247 -0.316295 -0.213757 0.02457 3.463745 0.033 +N N185 1 0.33942717 0.24917700 0.40727830 1 -1.250733 0.043492 -0.315634 -0.213192 0.025027 3.449979 0.033 +O O186 1 0.15258370 0.00323779 0.57787429 1 -1.12207 0.085208 -0.299331 -0.525807 0.043816 2.408424 0.079 +O O187 1 0.84620912 0.00428551 0.56275998 1 -1.141505 0.096669 -0.301263 -0.507485 0.049979 2.374719 0.084 +O O188 1 0.99545187 0.84995710 0.55914857 1 -1.121384 0.090336 -0.299028 -0.514599 0.047107 2.38835 0.081 +O O189 1 0.99829986 0.15885546 0.58144096 1 -1.124595 0.088859 -0.307888 -0.522689 0.045866 2.352313 0.08 +O O190 1 0.84738528 0.99674700 0.42198656 1 -1.123972 0.085224 -0.299194 -0.525468 0.043815 2.408607 0.079 +O O191 1 0.15388314 0.99580093 0.43711148 1 -1.140873 0.09665 -0.301128 -0.507541 0.049988 2.37387 0.084 +O O192 1 0.00453867 0.15012733 0.44073390 1 -1.120611 0.090253 -0.298656 -0.514172 0.047092 2.389207 0.081 +O O193 1 0.00178323 0.84113245 0.41844223 1 -1.124749 0.088826 -0.30811 -0.522687 0.045867 2.351422 0.08 +O O194 1 0.52255580 0.76933545 0.86658302 1 -1.12594 0.096423 -0.307797 -0.515528 0.050635 2.350062 0.085 +O O195 1 0.52427720 0.76253335 0.72584581 1 -1.142649 0.08582 -0.297914 -0.522557 0.043963 2.406233 0.079 +O O196 1 0.83038154 0.76433488 0.74055631 1 -1.1317 0.095782 -0.301097 -0.508187 0.05007 2.371837 0.084 +O O197 1 0.82909479 0.77406412 0.88152733 1 -1.13038 0.084587 -0.300942 -0.531935 0.043941 2.40873 0.078 +O O198 1 0.67934565 0.91801053 0.74537497 1 -1.127356 0.084803 -0.29904 -0.517405 0.044222 2.390073 0.077 +O O199 1 0.67370490 0.92636254 0.88613923 1 -1.12022 0.084764 -0.306376 -0.521385 0.044224 2.351346 0.077 +O O200 1 0.67332439 0.61777988 0.86217793 1 -1.126977 0.096893 -0.306134 -0.517232 0.050141 2.35116 0.087 +O O201 1 0.67795810 0.60926922 0.72139541 1 -1.109557 0.095539 -0.304288 -0.512188 0.049466 2.345841 0.086 +O O202 1 0.47742525 0.23068250 0.13348721 1 -1.126492 0.096447 -0.307782 -0.51537 0.050661 2.34963 0.085 +O O203 1 0.47570112 0.23740583 0.27421817 1 -1.142801 0.085781 -0.298116 -0.523015 0.043929 2.406603 0.079 +O O204 1 0.16958411 0.23565141 0.25948515 1 -1.132513 0.095789 -0.301336 -0.508377 0.05007 2.372416 0.084 +O O205 1 0.17090227 0.22596216 0.11852308 1 -1.129559 0.084595 -0.300771 -0.531563 0.043951 2.408933 0.078 +O O206 1 0.32057986 0.08198382 0.25465221 1 -1.129111 0.084776 -0.299156 -0.517534 0.044212 2.390082 0.077 +O O207 1 0.32630637 0.07365837 0.11389909 1 -1.120385 0.084799 -0.306391 -0.521265 0.044235 2.351567 0.077 +O O208 1 0.32670171 0.38222436 0.13786767 1 -1.126829 0.096974 -0.306488 -0.517822 0.050189 2.35085 0.087 +O O209 1 0.32202386 0.39073095 0.27864990 1 -1.109674 0.095476 -0.304534 -0.5128 0.049428 2.345808 0.086 diff --git a/qmof_database/relaxed_structures/qmof-b678658.cif b/qmof_database/relaxed_structures/qmof-b678658.cif new file mode 100644 index 0000000000000000000000000000000000000000..702673a60ce76cbc6582e44d8e17b81eee944348 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-b678658.cif @@ -0,0 +1,235 @@ +# generated using pymatgen +data_Dy2Zn3H36(C2O3)12 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 14.55756899 +_cell_length_b 14.55757980 +_cell_length_c 16.04338261 +_cell_angle_alpha 89.99994239 +_cell_angle_beta 90.00004000 +_cell_angle_gamma 120.00063443 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Dy2Zn3H36(C2O3)12 +_chemical_formula_sum 'Dy4 Zn6 H72 C48 O72' +_cell_volume 2944.43405785 +_cell_formula_units_Z 2 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Dy Dy0 1 0.33333357 0.66666783 0.25000007 1 2.175515 0 1.493822 1.964846 0 2.199943 0 +Dy Dy1 1 0.66666711 0.33333204 0.25000033 1 2.175475 0 1.493852 1.964912 0 2.199819 0 +Dy Dy2 1 0.66666678 0.33333219 0.74999963 1 2.175498 0 1.493853 1.964926 0 2.199811 0 +Dy Dy3 1 0.33333364 0.66666759 0.74999999 1 2.175543 0 1.493817 1.964884 0 2.199873 0 +Zn Zn4 1 0.49999998 0.50000021 0.49999985 1 1.366819 0 0.666456 0.996649 0 2.210806 0 +Zn Zn5 1 0.49999945 0.99999918 0.50000024 1 1.366148 0 0.666411 0.996562 0 2.210828 0 +Zn Zn6 1 0.00000052 0.50000050 0.50000031 1 1.36511 0 0.66641 0.996554 0 2.210814 0 +Zn Zn7 1 0.50000074 0.50000066 0.99999977 1 1.366779 0 0.666424 0.99659 0 2.210839 0 +Zn Zn8 1 0.00000019 0.50000065 0.99999961 1 1.366134 0 0.666394 0.99652 0 2.210863 0 +Zn Zn9 1 0.50000015 0.00000040 0.00000016 1 1.365104 0 0.666399 0.996527 0 2.210837 0 +H H10 1 0.64191787 0.45857542 0.55000932 1 0.63536 0 0.293251 0.38221 0 0.949795 0 +H H11 1 0.54142495 0.18334293 0.55000941 1 0.648135 0 0.293244 0.3822 0 0.949817 0 +H H12 1 0.81665889 0.35808394 0.55001004 1 0.635138 0 0.293245 0.382195 0 0.949811 0 +H H13 1 0.35808181 0.54142387 0.55000857 1 0.635359 0 0.293249 0.382199 0 0.949814 0 +H H14 1 0.45857541 0.81665705 0.55000909 1 0.64814 0 0.293235 0.382169 0 0.949857 0 +H H15 1 0.18334176 0.64191712 0.55000971 1 0.635188 0 0.293259 0.382217 0 0.949785 0 +H H16 1 0.45857585 0.64191841 0.94999091 1 0.635363 0 0.293261 0.382227 0 0.949775 0 +H H17 1 0.18334245 0.54142476 0.94999087 1 0.64814 0 0.293252 0.382222 0 0.949782 0 +H H18 1 0.35808419 0.81665921 0.94998955 1 0.635185 0 0.293237 0.382187 0 0.949822 0 +H H19 1 0.54142453 0.35808266 0.94999107 1 0.635362 0 0.29325 0.382209 0 0.949798 0 +H H20 1 0.81665724 0.45857562 0.94999048 1 0.648148 0 0.29326 0.38222 0 0.949785 0 +H H21 1 0.64191629 0.18334039 0.94999118 1 0.635153 0 0.293246 0.382207 0 0.949799 0 +H H22 1 0.35808317 0.54142530 0.44999100 1 0.635362 0 0.293252 0.382232 0 0.94977 0 +H H23 1 0.45857432 0.81665681 0.44999091 1 0.648137 0 0.293247 0.382213 0 0.949797 0 +H H24 1 0.18334135 0.64191756 0.44999090 1 0.635204 0 0.293278 0.382235 0 0.949754 0 +H H25 1 0.64191815 0.45857655 0.44999176 1 0.635369 0 0.293264 0.382219 0 0.949786 0 +H H26 1 0.54142465 0.18334189 0.44999123 1 0.648149 0 0.293236 0.382188 0 0.949835 0 +H H27 1 0.81665928 0.35808360 0.44999061 1 0.635153 0 0.293238 0.382202 0 0.949789 0 +H H28 1 0.54142480 0.35808270 0.05000879 1 0.635364 0 0.293257 0.382219 0 0.949783 0 +H H29 1 0.81665682 0.45857497 0.05000883 1 0.648141 0 0.293246 0.382195 0 0.949823 0 +H H30 1 0.64191616 0.18334082 0.05001015 1 0.635141 0 0.293234 0.382196 0 0.949815 0 +H H31 1 0.45857611 0.64191844 0.05000926 1 0.635359 0 0.293251 0.3822 0 0.949812 0 +H H32 1 0.18334232 0.54142520 0.05000921 1 0.648144 0 0.29324 0.382201 0 0.949811 0 +H H33 1 0.35808258 0.81665975 0.05000852 1 0.635206 0 0.293268 0.382222 0 0.949775 0 +H H34 1 0.64033221 0.81087927 0.34515522 1 0.091977 0 0.121673 0.114284 0 0.942821 0 +H H35 1 0.18912110 0.82945199 0.34515570 1 0.096486 0 0.121671 0.114281 0 0.942756 0 +H H36 1 0.17054804 0.35966874 0.34515466 1 0.080366 0 0.12165 0.114271 0 0.942816 0 +H H37 1 0.35966879 0.18912159 0.34515480 1 0.091989 0 0.121668 0.114263 0 0.942814 0 +H H38 1 0.81087852 0.17054750 0.34515557 1 0.096491 0 0.121663 0.11425 0 0.942763 0 +H H39 1 0.82945226 0.64033143 0.34515474 1 0.080469 0 0.121652 0.114258 0 0.942825 0 +H H40 1 0.81087886 0.64033156 0.15484574 1 0.091987 0 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0.61756358 0.09122613 1 -1.158867 0 -0.30525 -0.534424 0 2.293081 0 +O O189 1 0.56286640 0.94530009 0.09122739 1 -1.155376 0 -0.30533 -0.534676 0 2.293179 0 +O O190 1 0.43713224 0.38243782 0.59122441 1 -1.160784 0 -0.305263 -0.534482 0 2.292958 0 +O O191 1 0.61756233 0.05469369 0.59122399 1 -1.158661 0 -0.30529 -0.534503 0 2.293071 0 +O O192 1 0.94529911 0.56286504 0.59122823 1 -1.155385 0 -0.305319 -0.534627 0 2.293235 0 +O O193 1 0.56286894 0.61756132 0.59122434 1 -1.160781 0 -0.305287 -0.534504 0 2.292853 0 +O O194 1 0.38243540 0.94530202 0.59122601 1 -1.159158 0 -0.305227 -0.534454 0 2.293081 0 +O O195 1 0.05469990 0.43713352 0.59122738 1 -1.155386 0 -0.305334 -0.534656 0 2.293209 0 +O O196 1 0.38243790 0.43713335 0.90877585 1 -1.160833 0 -0.305281 -0.534465 0 2.293016 0 +O O197 1 0.05469522 0.61756260 0.90877504 1 -1.158618 0 -0.305332 -0.534597 0 2.292897 0 +O O198 1 0.56286573 0.94530049 0.90877319 1 -1.155226 0 -0.305317 -0.534621 0 2.293234 0 +O O199 1 0.61756178 0.56286708 0.90877525 1 -1.160784 0 -0.305348 -0.534555 0 2.292909 0 +O O200 1 0.94530308 0.38243645 0.90877419 1 -1.158854 0 -0.30527 -0.534462 0 2.293008 0 +O O201 1 0.43713297 0.05469816 0.90877355 1 -1.155241 0 -0.305269 -0.534577 0 2.293105 0 diff --git a/qmof_database/relaxed_structures/qmof-ba17068.cif b/qmof_database/relaxed_structures/qmof-ba17068.cif new file mode 100644 index 0000000000000000000000000000000000000000..ac863919f61c3fcf9e3144f5fc42810d0d348f94 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-ba17068.cif @@ -0,0 +1,191 @@ +# generated using pymatgen +data_CdH18C33N5(O2F3)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.79725423 +_cell_length_b 12.35449078 +_cell_length_c 13.71364000 +_cell_angle_alpha 110.17619858 +_cell_angle_beta 96.41884054 +_cell_angle_gamma 99.72551519 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH18C33N5(O2F3)3 +_chemical_formula_sum 'Cd2 H36 C66 N10 O12 F18' +_cell_volume 1663.55550189 +_cell_formula_units_Z 2 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cd Cd0 1 0.99667886 0.28343016 0.21647443 1 0 1.001258 0 1.782629 0 0 0.790607 0 2.235425 0 0 0.846936 0 2.188733 0 0 0.76785 0.750694 0 2.267387 0 +Cd Cd1 1 0.00332343 0.71656798 0.78352445 1 0 1.001266 0 1.782596 0 0 0.790633 0 2.235396 0 0 0.84695 0 2.188695 0 0 0.767863 0.750717 0 2.267358 0 +H H2 1 0.73216221 0.28421916 0.10087388 1 0 0.072727 0 0.968988 0 0 0.076173 0 1.041864 0 0 0.07855 0 1.040063 0 0 0.107478 0.074408 0 1.043189 0 +H H3 1 0.26784065 0.71578163 0.89912439 1 0 0.072695 0 0.969022 0 0 0.076165 0 1.041856 0 0 0.078573 0 1.04002 0 0 0.10748 0.074401 0 1.043178 0 +H H4 1 0.88975902 0.44408023 0.42050468 1 0 0.092386 0 0.93463 0 0 0.09753 0 1.00168 0 0 0.100562 0 0.998089 0 0 0.119975 0.095265 0 1.004375 0 +H H5 1 0.11023838 0.55591254 0.57949576 1 0 0.092429 0 0.934663 0 0 0.097603 0 1.001677 0 0 0.100635 0 0.998083 0 0 0.120006 0.095339 0 1.004366 0 +H H6 1 0.53317929 0.35481937 0.12937309 1 0 0.107718 0 0.974296 0 0 0.113297 0 1.041859 0 0 0.117007 0 1.040102 0 0 0.098714 0.110676 0 1.04318 0 +H H7 1 0.46682434 0.64518055 0.87062353 1 0 0.107688 0 0.97433 0 0 0.1133 0 1.041869 0 0 0.117009 0 1.040114 0 0 0.098716 0.110679 0 1.043192 0 +H H8 1 0.69780440 0.52070229 0.46252957 1 0 0.117141 0 0.948363 0 0 0.122864 0 1.01539 0 0 0.126651 0 1.013383 0 0 0.107201 0.120079 0 1.017113 0 +H H9 1 0.30219395 0.47929048 0.53746804 1 0 0.117143 0 0.94836 0 0 0.122896 0 1.015347 0 0 0.126683 0 1.013342 0 0 0.107207 0.120111 0 1.017072 0 +H H10 1 0.39322375 0.41899236 0.27576085 1 0 0.10511 0 0.939948 0 0 0.116918 0 1.004193 0 0 0.117923 0 1.005193 0 0 0.101406 0.116097 0 1.003742 0 +H H11 1 0.60677539 0.58100829 0.72423194 1 0 0.105095 0 0.9399 0 0 0.116861 0 1.004197 0 0 0.117873 0 1.005198 0 0 0.101411 0.116041 0 1.003746 0 +H H12 1 0.47289338 0.52334129 0.40195873 1 0 0.108323 0 0.918041 0 0 0.120159 0 0.979251 0 0 0.122665 0 0.977077 0 0 0.104235 0.118319 0 0.980914 0 +H H13 1 0.52709974 0.47665310 0.59803596 1 0 0.108288 0 0.918058 0 0 0.120104 0 0.979294 0 0 0.122614 0 0.977123 0 0 0.104208 0.118264 0 0.980956 0 +H H14 1 0.55547195 0.05958941 0.10640299 1 0 0.103701 0 0.924807 0 0 0.11379 0 0.993343 0 0 0.116322 0 0.990729 0 0 0.101266 0.1119 0 0.995396 0 +H H15 1 0.44453560 0.94042030 0.89360063 1 0 0.10371 0 0.924789 0 0 0.113741 0 0.993408 0 0 0.116274 0 0.990788 0 0 0.10125 0.11185 0 0.995463 0 +H H16 1 0.61573439 0.16105657 0.23690203 1 0 0.113085 0 0.927789 0 0 0.126231 0 0.987283 0 0 0.127644 0 0.987529 0 0 0.106421 0.125135 0 0.987385 0 +H H17 1 0.38426827 0.83894776 0.76310168 1 0 0.113069 0 0.927824 0 0 0.126268 0 0.987251 0 0 0.12769 0 0.987474 0 0 0.106453 0.125172 0 0.987355 0 +H H18 1 0.42596987 0.18829582 0.35954585 1 0 0.122941 0 0.952163 0 0 0.127774 0 1.017872 0 0 0.131813 0 1.015599 0 0 0.106064 0.124882 0 1.019639 0 +H H19 1 0.57403410 0.81170590 0.64045646 1 0 0.122885 0 0.952246 0 0 0.1278 0 1.017857 0 0 0.131839 0 1.015585 0 0 0.106073 0.124908 0 1.019623 0 +H H20 1 0.36550640 0.09358147 0.02046756 1 0 0.11414 0 0.953801 0 0 0.12177 0 1.018236 0 0 0.125549 0 1.016052 0 0 0.105982 0.11904 0 1.02 0 +H H21 1 0.63449795 0.90642201 0.97953459 1 0 0.11411 0 0.953786 0 0 0.121758 0 1.018209 0 0 0.125526 0 1.016047 0 0 0.105983 0.11903 0 1.019971 0 +H H22 1 0.22234203 0.25634874 0.35803934 1 0 0.090991 0 0.943927 0 0 0.095499 0 1.013985 0 0 0.098497 0 1.010573 0 0 0.115241 0.093272 0 1.016562 0 +H H23 1 0.77765837 0.74364938 0.64196154 1 0 0.091094 0 0.94386 0 0 0.095558 0 1.013952 0 0 0.098556 0 1.010529 0 0 0.11526 0.09333 0 1.016528 0 +H H24 1 0.16859574 0.17079607 0.03358545 1 0 0.080651 0 0.940289 0 0 0.08923 0 1.002504 0 0 0.091747 0 1.000229 0 0 0.117199 0.087433 0 1.004098 0 +H H25 1 0.83140636 0.82920561 0.96641668 1 0 0.080655 0 0.940277 0 0 0.089248 0 1.002481 0 0 0.091762 0 1.000217 0 0 0.117195 0.087451 0 1.004074 0 +H H26 1 0.95887627 0.43450594 0.06715630 1 0 0.080962 0 0.93731 0 0 0.091432 0 0.997962 0 0 0.093734 0 0.995956 0 0 0.11794 0.089726 0 0.999466 0 +H H27 1 0.04112338 0.56548864 0.93284344 1 0 0.08099 0 0.937316 0 0 0.091522 0 0.997896 0 0 0.09382 0 0.995893 0 0 0.117962 0.089816 0 0.999404 0 +H H28 1 0.92066549 0.07494647 0.99319306 1 0 0.078855 0 0.958519 0 0 0.087262 0 1.0259 0 0 0.089417 0 1.023995 0 0 0.113037 0.085629 0 1.027411 0 +H H29 1 0.07933606 0.92504812 0.00680247 1 0 0.07888 0 0.95858 0 0 0.087296 0 1.02593 0 0 0.089456 0 1.023992 0 0 0.113051 0.085665 0 1.027436 0 +H H30 1 0.88224351 0.40379775 0.87684324 1 0 0.118211 0 0.962275 0 0 0.12506 0 1.028893 0 0 0.128709 0 1.027142 0 0 0.106371 0.122407 0 1.030371 0 +H H31 1 0.11775183 0.59619848 0.12315733 1 0 0.118183 0 0.96234 0 0 0.125052 0 1.028915 0 0 0.128693 0 1.027187 0 0 0.106369 0.122402 0 1.030384 0 +H H32 1 0.84960448 0.03024139 0.80148196 1 0 0.114392 0 0.965396 0 0 0.121817 0 1.028222 0 0 0.124545 0 1.028967 0 0 0.103901 0.11981 0 1.027926 0 +H H33 1 0.15039575 0.96975581 0.19851571 1 0 0.114379 0 0.965393 0 0 0.12181 0 1.028198 0 0 0.124535 0 1.028955 0 0 0.103896 0.119802 0 1.027904 0 +H H34 1 0.79626067 0.27475077 0.70104719 1 0 0.114055 0 0.948326 0 0 0.119842 0 1.021463 0 0 0.122725 0 1.018992 0 0 0.100829 0.117711 0 1.023319 0 +H H35 1 0.20373692 0.72524728 0.29895341 1 0 0.114055 0 0.948298 0 0 0.119836 0 1.021442 0 0 0.12272 0 1.018972 0 0 0.100825 0.117704 0 1.023298 0 +H H36 1 0.71617643 0.13038079 0.68472429 1 0 0.098776 0 0.939946 0 0 0.109214 0 1.010076 0 0 0.110512 0 1.010189 0 0 0.097258 0.108291 0 1.010075 0 +H H37 1 0.28382473 0.86961645 0.31527493 1 0 0.098773 0 0.939986 0 0 0.109216 0 1.010104 0 0 0.110514 0 1.010217 0 0 0.09726 0.108292 0 1.010104 0 +C C38 1 0.72116570 0.33786079 0.17975617 1 0 0.12272 0 3.739368 0 0 0.091883 0 3.994814 0 0 0.099105 0 4.014074 0 0 0.035639 0.087366 0 3.981468 0 +C C39 1 0.27883848 0.66213739 0.82024143 1 0 0.122641 0 3.739455 0 0 0.091777 0 3.994936 0 0 0.098973 0 4.014178 0 0 0.035592 0.087259 0 3.981588 0 +C C40 1 0.80890494 0.42605596 0.35774737 1 0 0.156706 0 3.675827 0 0 0.120816 0 3.934944 0 0 0.130029 0 3.950759 0 0 0.053543 0.114655 0 3.924408 0 +C C41 1 0.19109172 0.57393765 0.64225107 1 0 0.156641 0 3.675707 0 0 0.120716 0 3.934838 0 0 0.129933 0 3.950642 0 0 0.053472 0.114558 0 3.9243 0 +C C42 1 0.60984472 0.37746121 0.19630623 1 0 -0.174685 0 3.724607 0 0 -0.19418 0 3.972945 0 0 -0.20277 0 3.995728 0 0 -0.09324 -0.188433 0 3.957309 0 +C C43 1 0.39015664 0.62253689 0.80369109 1 0 -0.174813 0 3.724639 0 0 -0.194312 0 3.973033 0 0 -0.202903 0 3.995825 0 0 -0.093347 -0.188564 0 3.957401 0 +C C44 1 0.69983650 0.46897506 0.38063288 1 0 -0.152045 0 3.67685 0 0 -0.174642 0 3.929806 0 0 -0.181874 0 3.9491 0 0 -0.078491 -0.170189 0 3.917232 0 +C C45 1 0.30015866 0.53101587 0.61936387 1 0 -0.152131 0 3.676625 0 0 -0.17472 0 3.929646 0 0 -0.181954 0 3.948935 0 0 -0.078491 -0.170268 0 3.917075 0 +C C46 1 0.59745855 0.44511260 0.29882304 1 0 0.152286 0 3.70038 0 0 0.172148 0 3.934863 0 0 0.175783 0 3.95914 0 0 0.013139 0.169938 0 3.918267 0 +C C47 1 0.40253982 0.55488456 0.70117371 1 0 0.152559 0 3.699941 0 0 0.172316 0 3.934565 0 0 0.175961 0 3.958842 0 0 0.013245 0.170105 0 3.917972 0 +C C48 1 0.47725967 0.49109911 0.31758110 1 0 -0.173605 0 3.694714 0 0 -0.219948 0 3.938989 0 0 -0.220666 0 3.948856 0 0 -0.150098 -0.219417 0 3.932491 0 +C C49 1 0.52273870 0.50889803 0.68241420 1 0 -0.173613 0 3.694595 0 0 -0.219857 0 3.938834 0 0 -0.220603 0 3.948739 0 0 -0.1501 -0.219326 0 3.932336 0 +C C50 1 0.47231823 0.58995684 0.27746495 1 0 -0.06107 0 3.761099 0 0 -0.069415 0 4.036654 0 0 -0.072053 0 4.057444 0 0 -0.01882 -0.067737 0 4.023149 0 +C C51 1 0.52768162 0.41004301 0.72253495 1 0 -0.061101 0 3.76113 0 0 -0.069454 0 4.036642 0 0 -0.072084 0 4.057436 0 0 -0.018829 -0.067775 0 4.023139 0 +C C52 1 0.42369471 0.56742926 0.17090880 1 0 0.177978 0 3.777722 0 0 0.14468 0 4.082767 0 0 0.153823 0 4.091314 0 0 0.092337 0.138127 0 4.077551 0 +C C53 1 0.57630496 0.43257410 0.82909288 1 0 0.177999 0 3.777792 0 0 0.144758 0 4.082776 0 0 0.1539 0 4.09132 0 0 0.092419 0.138205 0 4.077562 0 +C C54 1 0.51854930 0.70698132 0.34245260 1 0 0.266745 0 3.695783 0 0 0.231389 0 3.992874 0 0 0.242114 0 4.001671 0 0 0.108903 0.223678 0 3.98736 0 +C C55 1 0.48145150 0.29301855 0.65754667 1 0 0.266736 0 3.695751 0 0 0.231358 0 3.992918 0 0 0.242083 0 4.001714 0 0 0.108895 0.223647 0 3.987407 0 +C C56 1 0.42577037 0.65596858 0.13136975 1 0 0.166354 0 3.779752 0 0 0.133431 0 4.082631 0 0 0.141346 0 4.091485 0 0 0.085686 0.127687 0 4.077131 0 +C C57 1 0.57422442 0.34403378 0.86863045 1 0 0.166409 0 3.77971 0 0 0.133436 0 4.082579 0 0 0.141353 0 4.09143 0 0 0.085642 0.127693 0 4.07708 0 +C C58 1 0.52218651 0.80269714 0.30744682 1 0 -0.092324 0 3.802144 0 0 -0.096226 0 4.059201 0 0 -0.099187 0 4.081521 0 0 -0.014133 -0.094291 0 4.044621 0 +C C59 1 0.47780810 0.19730433 0.69255237 1 0 -0.092219 0 3.802037 0 0 -0.096273 0 4.059257 0 0 -0.099234 0 4.081575 0 0 -0.014137 -0.094339 0 4.044679 0 +C C60 1 0.47553520 0.77611991 0.19697938 1 0 -0.091587 0 3.824571 0 0 -0.096518 0 4.084272 0 0 -0.099461 0 4.107564 0 0 -0.016108 -0.094533 0 4.06881 0 +C C61 1 0.52446354 0.22388341 0.80302002 1 0 -0.091675 0 3.824533 0 0 -0.096523 0 4.084264 0 0 -0.099468 0 4.107555 0 0 -0.016142 -0.094538 0 4.068806 0 +C C62 1 0.56907454 0.92289654 0.37385637 1 0 0.185094 0 3.769626 0 0 0.150469 0 4.075082 0 0 0.159586 0 4.081964 0 0 0.092441 0.143782 0 4.071145 0 +C C63 1 0.43092118 0.07710585 0.62614466 1 0 0.185186 0 3.769756 0 0 0.15059 0 4.075046 0 0 0.15971 0 4.081918 0 0 0.092505 0.143903 0 4.071111 0 +C C64 1 0.48077227 0.87222860 0.16248090 1 0 0.242869 0 3.708619 0 0 0.207917 0 4.007683 0 0 0.217855 0 4.017472 0 0 0.097203 0.200845 0 4.001349 0 +C C65 1 0.51922703 0.12777739 0.83752009 1 0 0.242963 0 3.70831 0 0 0.207833 0 4.007596 0 0 0.217771 0 4.017379 0 0 0.097196 0.200761 0 4.001264 0 +C C66 1 0.57378442 0.01170758 0.33452590 1 0 0.181244 0 3.779056 0 0 0.142255 0 4.089704 0 0 0.151391 0 4.097865 0 0 0.092128 0.135734 0 4.084645 0 +C C67 1 0.42621430 0.98829578 0.66547715 1 0 0.180675 0 3.779936 0 0 0.14226 0 4.089689 0 0 0.151399 0 4.097815 0 0 0.092147 0.13574 0 4.084627 0 +C C68 1 0.52953538 0.98898472 0.22718003 1 0 -0.060306 0 3.763395 0 0 -0.067649 0 4.039888 0 0 -0.069558 0 4.059805 0 0 -0.019119 -0.066498 0 4.026846 0 +C C69 1 0.47046749 0.01102047 0.77282105 1 0 -0.060172 0 3.763358 0 0 -0.067489 0 4.039749 0 0 -0.069394 0 4.059641 0 0 -0.019034 -0.066338 0 4.026706 0 +C C70 1 0.53539896 0.08860769 0.18689946 1 0 -0.173594 0 3.698058 0 0 -0.22161 0 3.945597 0 0 -0.222025 0 3.954423 0 0 -0.148926 -0.221232 0 3.939692 0 +C C71 1 0.46460484 0.91139753 0.81310244 1 0 -0.173707 0 3.698284 0 0 -0.22171 0 3.945834 0 0 -0.222124 0 3.954633 0 0 -0.149019 -0.221331 0 3.939928 0 +C C72 1 0.41384146 0.13426045 0.18951652 1 0 0.155857 0 3.707494 0 0 0.173153 0 3.94705 0 0 0.177353 0 3.970601 0 0 0.014655 0.170603 0 3.930835 0 +C C73 1 0.58616459 0.86574658 0.81048541 1 0 0.155916 0 3.707384 0 0 0.173138 0 3.947093 0 0 0.177337 0 3.970645 0 0 0.0146 0.170587 0 3.930878 0 +C C74 1 0.37208705 0.18228692 0.28512088 1 0 -0.165681 0 3.67791 0 0 -0.187259 0 3.93403 0 0 -0.195103 0 3.954138 0 0 -0.086924 -0.182082 0 3.920358 0 +C C75 1 0.62791693 0.81771479 0.71488070 1 0 -0.16565 0 3.677984 0 0 -0.187224 0 3.934065 0 0 -0.195067 0 3.954177 0 0 -0.086895 -0.182048 0 3.920393 0 +C C76 1 0.33903433 0.13003621 0.09757864 1 0 -0.168582 0 3.696694 0 0 -0.188513 0 3.946242 0 0 -0.196483 0 3.967228 0 0 -0.083228 -0.18341 0 3.932156 0 +C C77 1 0.66096928 0.86996814 0.90242370 1 0 -0.168512 0 3.696529 0 0 -0.188462 0 3.946136 0 0 -0.196425 0 3.967138 0 0 -0.083174 -0.183364 0 3.932057 0 +C C78 1 0.25868301 0.22122845 0.28519118 1 0 0.13442 0 3.706869 0 0 0.098313 0 3.97077 0 0 0.106761 0 3.987192 0 0 0.044378 0.092894 0 3.959429 0 +C C79 1 0.74131966 0.77877147 0.71480901 1 0 0.134265 0 3.706777 0 0 0.098183 0 3.970709 0 0 0.106632 0 3.987113 0 0 0.04431 0.092765 0 3.959366 0 +C C80 1 0.22764734 0.17266438 0.10430376 1 0 0.134342 0 3.714726 0 0 0.10418 0 3.967262 0 0 0.112005 0 3.985244 0 0 0.046384 0.099116 0 3.954984 0 +C C81 1 0.77235476 0.82733728 0.89569763 1 0 0.13433 0 3.714761 0 0 0.104158 0 3.967295 0 0 0.111984 0 3.985278 0 0 0.046381 0.099094 0 3.955016 0 +C C82 1 0.93411288 0.34645007 0.00522532 1 0 0.137555 0 3.710689 0 0 0.105239 0 3.964292 0 0 0.113336 0 3.981906 0 0 0.046482 0.100037 0 3.95224 0 +C C83 1 0.06588659 0.65354361 0.99477339 1 0 0.13758 0 3.710743 0 0 0.105221 0 3.964342 0 0 0.113322 0 3.981951 0 0 0.046483 0.100017 0 3.952289 0 +C C84 1 0.91375965 0.14560094 0.96378182 1 0 0.1252 0 3.726705 0 0 0.093467 0 3.980629 0 0 0.101065 0 3.998731 0 0 0.039273 0.08859 0 3.968321 0 +C C85 1 0.08624753 0.85439379 0.03621428 1 0 0.125286 0 3.726754 0 0 0.093568 0 3.980656 0 0 0.101161 0 3.998744 0 0 0.039309 0.08869 0 3.968348 0 +C C86 1 0.89202663 0.32927720 0.90017249 1 0 -0.176449 0 3.696911 0 0 -0.196039 0 3.945878 0 0 -0.204185 0 3.966872 0 0 -0.08681 -0.190842 0 3.931877 0 +C C87 1 0.10797434 0.67071915 0.09982645 1 0 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0 0 0.151211 0 4.068321 0 0 0.16019 0 4.075208 0 0 0.090845 0.144654 0 4.064364 0 +C C101 1 0.06837170 0.16158259 0.53968213 1 0 0.185566 0 3.764502 0 0 0.151223 0 4.068086 0 0 0.160201 0 4.074993 0 0 0.090846 0.144677 0 4.064146 0 +C C102 1 0.99417087 0.20945703 0.61126804 1 0 0.177963 0 3.774097 0 0 0.148258 0 4.068142 0 0 0.156726 0 4.077319 0 0 0.092906 0.14216 0 4.062362 0 +C C103 1 0.00582672 0.79054102 0.38873329 1 0 0.178022 0 3.774061 0 0 0.148277 0 4.068156 0 0 0.156745 0 4.077334 0 0 0.09297 0.14218 0 4.062375 0 +N N104 1 0.81991225 0.36169902 0.25882720 1 0 -0.341601 0 3.272089 0 0 -0.260244 0 3.535141 0 0 -0.282093 0 3.555443 0 0 -0.335615 -0.24529 0 3.520959 0 +N N105 1 0.18008797 0.63829820 0.74117193 1 0 -0.341437 0 3.271829 0 0 -0.260072 0 3.534914 0 0 -0.281921 0 3.555208 0 0 -0.335536 -0.245117 0 3.520729 0 +N N106 1 0.18693968 0.21662274 0.19623977 1 0 -0.342239 0 3.267578 0 0 -0.26447 0 3.534958 0 0 -0.285692 0 3.555124 0 0 -0.33548 -0.249994 0 3.520928 0 +N N107 1 0.81306260 0.78337982 0.80376264 1 0 -0.342196 0 3.267444 0 0 -0.26442 0 3.534804 0 0 -0.285639 0 3.554946 0 0 -0.335453 -0.249943 0 3.520768 0 +N N108 1 0.94426537 0.25629957 0.03713926 1 0 -0.342547 0 3.27156 0 0 -0.264265 0 3.536674 0 0 -0.28473 0 3.555162 0 0 -0.336445 -0.250329 0 3.523678 0 +N N109 1 0.05573504 0.74369414 0.96285955 1 0 -0.342659 0 3.271651 0 0 -0.264406 0 3.536815 0 0 -0.284871 0 3.555293 0 0 -0.336479 -0.250474 0 3.523828 0 +N N110 1 0.16647991 0.51156695 0.34039440 1 0 0.684106 0 4.132904 0 0 0.728305 0 4.413394 0 0 0.743071 0 4.439396 0 0 0.09038 0.708771 0 4.408851 0 +N N111 1 0.83352162 0.48843206 0.65960613 1 0 0.684033 0 4.133131 0 0 0.728155 0 4.413691 0 0 0.742984 0 4.439625 0 0 0.090316 0.70862 0 4.409146 0 +N N112 1 0.88196443 0.06558822 0.24038965 1 0 0.689437 0 4.130595 0 0 0.738508 0 4.400662 0 0 0.754567 0 4.424662 0 0 0.088875 0.718922 0 4.396881 0 +N N113 1 0.11803766 0.93441346 0.75961393 1 0 0.689345 0 4.130907 0 0 0.738437 0 4.400975 0 0 0.767331 0 4.406337 0 0 0.088851 0.71885 0 4.397193 0 +O O114 1 0.85479994 0.07248082 0.14916420 1 0 -0.516192 0 1.726052 0 0 -0.507876 0 1.9468 0 0 -0.52173 0 1.944704 0 0 -0.22765 -0.495216 0 1.951751 0 +O O115 1 0.14520647 0.92751920 0.85083781 1 0 -0.516164 0 1.726246 0 0 -0.507869 0 1.94703 0 0 -0.525985 0 1.93985 0 0 -0.227616 -0.495209 0 1.951983 0 +O O116 1 0.95720580 0.15593410 0.31414160 1 0 -0.481354 0 1.756937 0 0 -0.465218 0 1.976065 0 0 -0.480455 0 1.973701 0 0 -0.21229 -0.451557 0 1.980982 0 +O O117 1 0.04279291 0.84406926 0.68586291 1 0 -0.481293 0 1.757052 0 0 -0.4652 0 1.976181 0 0 -0.484667 0 1.96877 0 0 -0.212288 -0.45154 0 1.981099 0 +O O118 1 0.83735871 0.97545422 0.25702680 1 0 -0.420884 0 1.713097 0 0 -0.428016 0 1.9039 0 0 -0.435445 0 1.905808 0 0 -0.185528 -0.41968 0 1.906446 0 +O O119 1 0.16263983 0.02454824 0.74297523 1 0 -0.420839 0 1.713118 0 0 -0.427978 0 1.90388 0 0 -0.4398 0 1.900306 0 0 -0.185541 -0.419643 0 1.906425 0 +O O120 1 0.13566073 0.48498722 0.24067862 1 0 -0.496726 0 1.749404 0 0 -0.489437 0 1.975832 0 0 -0.50218 0 1.973718 0 0 -0.211667 -0.477057 0 1.981014 0 +O O121 1 0.86433987 0.51501177 0.75932182 1 0 -0.496719 0 1.749499 0 0 -0.489381 0 1.975942 0 0 -0.502145 0 1.973812 0 0 -0.211626 -0.476999 0 1.981123 0 +O O122 1 0.11878145 0.43590804 0.37936365 1 0 -0.488914 0 1.762027 0 0 -0.464849 0 1.979467 0 0 -0.480236 0 1.977072 0 0 -0.204134 -0.45071 0 1.984482 0 +O O123 1 0.88121728 0.56409089 0.62063514 1 0 -0.488896 0 1.762038 0 0 -0.464808 0 1.979505 0 0 -0.480226 0 1.977101 0 0 -0.204124 -0.450668 0 1.98452 0 +O O124 1 0.24093926 0.60626270 0.39864064 1 0 -0.408706 0 1.735641 0 0 -0.412792 0 1.935737 0 0 -0.419438 0 1.936026 0 0 -0.168621 -0.404613 0 1.939546 0 +O O125 1 0.75906247 0.39373720 0.60135945 1 0 -0.408638 0 1.735608 0 0 -0.412742 0 1.935822 0 0 -0.419408 0 1.936089 0 0 -0.168613 -0.404563 0 1.939633 0 +F F126 1 0.37259174 0.45427809 0.10387852 1 0 -0.15845 0 1.217876 0 0 -0.112049 0 1.381707 0 0 -0.120084 0 1.371674 0 0 -0.083972 -0.106218 0 1.388749 0 +F F127 1 0.62741169 0.54572535 0.89612062 1 0 -0.158416 0 1.217967 0 0 -0.112032 0 1.381775 0 0 -0.120067 0 1.371742 0 0 -0.083952 -0.106201 0 1.388817 0 +F F128 1 0.56266728 0.73067640 0.44599747 1 0 -0.179171 0 1.248446 0 0 -0.122999 0 1.410825 0 0 -0.131991 0 1.400518 0 0 -0.080588 -0.116441 0 1.417866 0 +F F129 1 0.43733577 0.26932526 0.55400110 1 0 -0.179167 0 1.248399 0 0 -0.123004 0 1.410821 0 0 -0.131996 0 1.400515 0 0 -0.080608 -0.116445 0 1.417864 0 +F F130 1 0.37817663 0.62456401 0.02726223 1 0 -0.16463 0 1.265741 0 0 -0.12223 0 1.442259 0 0 -0.130533 0 1.432771 0 0 -0.085703 -0.116173 0 1.448833 0 +F F131 1 0.62182324 0.37544021 0.97273609 1 0 -0.164691 0 1.265703 0 0 -0.122281 0 1.44223 0 0 -0.130584 0 1.432739 0 0 -0.085717 -0.116223 0 1.448807 0 +F F132 1 0.61114789 0.95365088 0.47816772 1 0 -0.153221 0 1.302869 0 0 -0.114338 0 1.488291 0 0 -0.123041 0 1.478368 0 0 -0.080785 -0.108032 0 1.495198 0 +F F133 1 0.38884052 0.04635662 0.52183637 1 0 -0.153255 0 1.303001 0 0 -0.114351 0 1.488333 0 0 -0.123054 0 1.47841 0 0 -0.080819 -0.108044 0 1.49524 0 +F F134 1 0.43605242 0.84916422 0.05834563 1 0 -0.195846 0 1.234844 0 0 -0.131794 0 1.394276 0 0 -0.141621 0 1.385875 0 0 -0.084703 -0.124651 0 1.400007 0 +F F135 1 0.56393918 0.15084072 0.94165652 1 0 -0.195847 0 1.234737 0 0 -0.131779 0 1.394227 0 0 -0.141608 0 1.385824 0 0 -0.084704 -0.124636 0 1.399959 0 +F F136 1 0.62327279 0.12481675 0.40142717 1 0 -0.154242 0 1.224207 0 0 -0.099455 0 1.380943 0 0 -0.109176 0 1.372814 0 0 -0.07456 -0.092399 0 1.38652 0 +F F137 1 0.37671861 0.87518731 0.59857616 1 0 -0.154103 0 1.224419 0 0 -0.099518 0 1.381015 0 0 -0.109238 0 1.372873 0 0 -0.07457 -0.092463 0 1.38659 0 +F F138 1 0.79108118 0.94875294 0.61695005 1 0 -0.197188 0 1.313345 0 0 -0.137546 0 1.492329 0 0 -0.147947 0 1.484042 0 0 -0.081588 -0.129962 0 1.497932 0 +F F139 1 0.20891307 0.05124675 0.38304637 1 0 -0.197195 0 1.313254 0 0 -0.137572 0 1.49223 0 0 -0.147975 0 1.483952 0 0 -0.081603 -0.129987 0 1.49783 0 +F F140 1 0.83819913 0.76322586 0.47818463 1 0 -0.15954 0 1.25116 0 0 -0.119043 0 1.426369 0 0 -0.127252 0 1.41592 0 0 -0.088046 -0.113008 0 1.433604 0 +F F141 1 0.16180578 0.23677148 0.52181643 1 0 -0.15959 0 1.251051 0 0 -0.119057 0 1.4263 0 0 -0.127266 0 1.415861 0 0 -0.088055 -0.11302 0 1.433534 0 +F F142 1 0.01756908 0.32878123 0.66041932 1 0 -0.156999 0 1.221095 0 0 -0.110345 0 1.383595 0 0 -0.119575 0 1.375461 0 0 -0.088548 -0.103639 0 1.389164 0 +F F143 1 0.98243467 0.67121524 0.33958574 1 0 -0.157044 0 1.221079 0 0 -0.110387 0 1.383599 0 0 -0.119616 0 1.375465 0 0 -0.088608 -0.103682 0 1.389169 0 diff --git a/qmof_database/relaxed_structures/qmof-bd93f70.cif b/qmof_database/relaxed_structures/qmof-bd93f70.cif new file mode 100644 index 0000000000000000000000000000000000000000..888e813ae114827ece6b48f0ed68debc76018134 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-bd93f70.cif @@ -0,0 +1,143 @@ +# generated using pymatgen +data_CuH22C22(N2O3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.78027229 +_cell_length_b 10.17968397 +_cell_length_c 14.82771292 +_cell_angle_alpha 89.99983443 +_cell_angle_beta 89.99979688 +_cell_angle_gamma 111.24556965 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH22C22(N2O3)2 +_chemical_formula_sum 'Cu2 H44 C44 N8 O12' +_cell_volume 1094.55073715 +_cell_formula_units_Z 2 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cu Cu0 1 0.50000112 0.99999998 0.50000044 1 1.075451 -0.575797 0.747943 0.786617 -0.734229 2.254142 -0.575 +Cu Cu1 1 0.00000050 0.00000105 1.00000000 1 1.075385 -0.575797 0.747942 0.786518 -0.73423 2.254292 -0.575 +H H2 1 0.64551837 0.74217489 0.49486190 1 0.198961 -0.000286 0.140393 0.114031 -1.5e-05 1.013738 0.0 +H H3 1 0.85447892 0.25782360 0.99486107 1 0.198961 -0.000286 0.140391 0.114024 -1.5e-05 1.013769 0.0 +H H4 1 0.35448210 0.25782463 0.50513733 1 0.198973 -0.000286 0.140407 0.114054 -1.5e-05 1.013726 0.0 +H H5 1 0.14552463 0.74217697 0.00513950 1 0.198925 -0.000286 0.140403 0.114061 -1.5e-05 1.013695 0.0 +H H6 1 0.31928422 0.85269112 0.68530009 1 0.116943 -0.000744 0.123888 0.120533 -0.000285 1.012951 -0.001 +H H7 1 0.18071713 0.14730712 0.18530068 1 0.116938 -0.000744 0.123883 0.120512 -0.000285 1.012893 -0.001 +H H8 1 0.68071754 0.14730840 0.31469913 1 0.11689 -0.000744 0.123873 0.120501 -0.000285 1.012941 -0.001 +H H9 1 0.81928105 0.85269030 0.81470191 1 0.116948 -0.000744 0.123878 0.120518 -0.000285 1.012959 -0.001 +H H10 1 0.37706223 0.61468235 0.74689777 1 0.135351 -0.000946 0.120438 0.121606 -0.000471 1.042846 -0.001 +H H11 1 0.12294002 0.38531861 0.24689867 1 0.135436 -0.000946 0.12043 0.121637 -0.000471 1.042807 -0.001 +H H12 1 0.62293389 0.38531612 0.25310213 1 0.135356 -0.000946 0.120443 0.121656 -0.000471 1.042888 -0.001 +H H13 1 0.87705917 0.61468091 0.75310325 1 0.135497 -0.000946 0.120453 0.121643 -0.000471 1.042834 -0.001 +H H14 1 0.83304455 0.62668364 0.54309179 1 0.109131 6e-06 0.102612 0.118278 2.2e-05 1.048405 0.0 +H H15 1 0.66695140 0.37331380 0.04309264 1 0.109124 6e-06 0.102596 0.118249 2.2e-05 1.048423 0.0 +H H16 1 0.16695593 0.37331588 0.45690743 1 0.109159 6e-06 0.102612 0.118267 2.2e-05 1.048441 0.0 +H H17 1 0.33304830 0.62668678 0.95690726 1 0.109113 6e-06 0.102597 0.118252 2.2e-05 1.048454 0.0 +H H18 1 0.92315774 0.41566971 0.54279113 1 0.08143 1e-05 0.104477 0.123824 -2e-06 1.018001 0.0 +H H19 1 0.57683693 0.58432774 0.04279105 1 0.08144 1e-05 0.104455 0.12379 -2e-06 1.018014 0.0 +H H20 1 0.07684402 0.58432981 0.45720877 1 0.081453 1e-05 0.104482 0.123827 -2e-06 1.018022 0.0 +H H21 1 0.42316534 0.41567283 0.95720885 1 0.081411 1e-05 0.104487 0.123843 -2e-06 1.017961 0.0 +H H22 1 0.46100826 0.19538353 0.71329953 1 0.116387 -5.9e-05 0.109407 0.134331 -6.3e-05 0.992753 0.0 +H H23 1 0.03898869 0.80461663 0.21330111 1 0.116292 -5.9e-05 0.109419 0.134328 -6.3e-05 0.99275 0.0 +H H24 1 0.53899171 0.80461493 0.28670036 1 0.116388 -5.9e-05 0.10941 0.134308 -6.3e-05 0.992825 0.0 +H H25 1 0.96101101 0.19538395 0.78669946 1 0.116307 -5.9e-05 0.109396 0.134283 -6.3e-05 0.992752 0.0 +H H26 1 0.36328276 0.40051030 0.70999952 1 0.091466 -3.6e-05 0.101813 0.108756 -2.2e-05 1.035019 0.0 +H H27 1 0.13671601 0.59949093 0.21000065 1 0.091426 -3.5e-05 0.101834 0.108768 -2.2e-05 1.034989 0.0 +H H28 1 0.63671849 0.59948816 0.28999970 1 0.09149 -3.6e-05 0.101812 0.108757 -2.2e-05 1.035019 0.0 +H H29 1 0.86328291 0.40051070 0.78999925 1 0.091518 -3.5e-05 0.101821 0.108781 -2.2e-05 1.035011 0.0 +H H30 1 0.85938600 0.90456123 0.62688055 1 0.062722 -0.002701 0.091554 0.146771 -0.001223 1.027236 -0.002 +H H31 1 0.64061195 0.09543351 0.12688199 1 0.062771 -0.002701 0.091565 0.146785 -0.001223 1.027208 -0.002 +H H32 1 0.14061397 0.09543724 0.37311935 1 0.062728 -0.002701 0.091571 0.146784 -0.001223 1.027236 -0.002 +H H33 1 0.35938546 0.90456496 0.87311791 1 0.062734 -0.002701 0.091559 0.146789 -0.001223 1.027236 -0.002 +H H34 1 0.03673627 0.07208404 0.64882416 1 0.046567 -1.5e-05 0.101742 0.16613 6e-05 0.987771 0.0 +H H35 1 0.46325573 0.92791026 0.14882403 1 0.04653 -1.5e-05 0.101736 0.16617 6e-05 0.987849 0.0 +H H36 1 0.96326063 0.92791338 0.35117641 1 0.046549 -1.5e-05 0.101741 0.166119 6e-05 0.987748 0.0 +H H37 1 0.53673938 0.07208611 0.85117385 1 0.046567 -1.5e-05 0.10177 0.166193 6e-05 0.987814 0.0 +H H38 1 0.04351673 0.91972082 0.70318167 1 0.062904 9.6e-05 0.093241 0.141399 0.000203 1.035603 0.0 +H H39 1 0.45647702 0.08027520 0.20318322 1 0.062899 9.5e-05 0.093227 0.141357 0.000203 1.035637 0.0 +H H40 1 0.95648068 0.08027765 0.29681823 1 0.062855 9.5e-05 0.093245 0.141415 0.000203 1.03559 0.0 +H H41 1 0.54351731 0.91972223 0.79681735 1 0.06288 9.5e-05 0.093228 0.141377 0.000203 1.035635 0.0 +H H42 1 0.82653073 0.17532920 0.57358919 1 0.651169 -2.4e-05 0.288785 0.335291 0.000135 1.020579 0.0 +H H43 1 0.67346642 0.82467119 0.07358509 1 0.651104 -2.3e-05 0.288761 0.335231 0.000135 1.020584 0.0 +H H44 1 0.17347153 0.82467137 0.42641070 1 0.651177 -2.3e-05 0.288795 0.335273 0.000135 1.020631 0.0 +H H45 1 0.32653456 0.17532938 0.92641481 1 0.651078 -2.3e-05 0.288768 0.33526 0.000135 1.020582 0.0 +C C46 1 0.56509449 0.74074241 0.55464463 1 0.938851 0.00143 0.14767 0.106895 0.001818 3.887901 0.0 +C C47 1 0.93490514 0.25926022 0.05464519 1 0.938855 0.00143 0.147692 0.106847 0.001818 3.88792 0.0 +C C48 1 0.43490598 0.25925711 0.44535527 1 0.93884 0.00143 0.14763 0.106781 0.001818 3.887954 0.0 +C C49 1 0.06509428 0.74074247 0.94535606 1 0.938907 0.00143 0.14764 0.106788 0.001818 3.887898 0.0 +C C50 1 0.39384254 0.79301704 0.65451718 1 0.376204 -0.001118 -0.000554 -0.025729 -0.000689 4.009161 -0.001 +C C51 1 0.10615628 0.20698353 0.15451645 1 0.375871 -0.001118 -0.00055 -0.025692 -0.000689 4.009084 -0.001 +C C52 1 0.60615977 0.20697825 0.34548406 1 0.376076 -0.001118 -0.00046 -0.025547 -0.000688 4.008855 -0.001 +C C53 1 0.89383957 0.79301706 0.84548413 1 0.376205 -0.001118 -0.000498 -0.025628 -0.000688 4.008973 -0.001 +C C54 1 0.42065369 0.67498073 0.68540606 1 0.309228 -0.003341 -0.001472 -0.105367 -0.002199 3.903187 -0.002 +C C55 1 0.07934689 0.32501856 0.18540649 1 0.309431 -0.003341 -0.001502 -0.105512 -0.002199 3.903216 -0.002 +C C56 1 0.57934628 0.32501774 0.31459182 1 0.309358 -0.003342 -0.001555 -0.105625 -0.0022 3.9031 -0.002 +C C57 1 0.92065259 0.67497885 0.81459409 1 0.309099 -0.003341 -0.00154 -0.105524 -0.002199 3.903215 -0.002 +C C58 1 0.58915456 0.52572659 0.62458682 1 0.264096 -0.000972 0.071094 0.120595 -0.000728 4.053923 -0.001 +C C59 1 0.91084593 0.47427344 0.12458768 1 0.264087 -0.000972 0.071059 0.120477 -0.000728 4.054025 -0.001 +C C60 1 0.41084720 0.47427293 0.37541240 1 0.264089 -0.000972 0.071082 0.12055 -0.000728 4.053954 -0.001 +C C61 1 0.08915555 0.52572819 0.87541289 1 0.264074 -0.000972 0.071103 0.120557 -0.000728 4.053827 -0.001 +C C62 1 0.74818040 0.53076960 0.57825720 1 -0.027542 0.000157 -0.099871 -0.161209 0.000199 4.020521 0.0 +C C63 1 0.75181904 0.46922759 0.07825837 1 -0.027552 0.000157 -0.09985 -0.161183 0.000199 4.020524 0.0 +C C64 1 0.25182058 0.46923098 0.42174270 1 -0.027539 0.000157 -0.099878 -0.16122 0.000199 4.020594 0.0 +C C65 1 0.24818144 0.53077193 0.92174288 1 -0.027567 0.000157 -0.099845 -0.16113 0.000199 4.020502 0.0 +C C66 1 0.80068072 0.41364976 0.57921359 1 0.012493 -0.000142 -0.110801 -0.215669 -0.000106 3.988359 0.0 +C C67 1 0.69931358 0.58634744 0.07921462 1 0.012499 -0.000142 -0.110776 -0.215615 -0.000106 3.988239 0.0 +C C68 1 0.19932026 0.58635082 0.42078631 1 0.012501 -0.000142 -0.110799 -0.215666 -0.000106 3.988411 0.0 +C C69 1 0.30068561 0.41365208 0.92078663 1 0.012497 -0.000142 -0.110803 -0.215703 -0.000106 3.988264 0.0 +C C70 1 0.69700967 0.29102922 0.62689749 1 0.443312 0.000136 0.078031 0.315916 0.000259 4.099922 0.0 +C C71 1 0.80299158 0.70896974 0.12689607 1 0.443547 0.000136 0.077995 0.315881 0.000259 4.099849 0.0 +C C72 1 0.30299131 0.70897136 0.37310308 1 0.443497 0.000136 0.077994 0.315907 0.000259 4.099896 0.0 +C C73 1 0.19700940 0.29103084 0.87310316 1 0.443357 0.000136 0.077984 0.315843 0.000259 4.099787 0.0 +C C74 1 0.54270509 0.28993578 0.67657556 1 -0.006046 -0.000226 -0.102537 -0.187265 -0.000162 3.96223 0.0 +C C75 1 0.95729259 0.71006178 0.17657654 1 -0.005916 -0.000226 -0.102506 -0.187182 -0.000162 3.962202 0.0 +C C76 1 0.45729617 0.71006268 0.32342434 1 -0.006015 -0.000226 -0.102489 -0.187197 -0.000162 3.962183 0.0 +C C77 1 0.04270632 0.28993986 0.82342403 1 -0.005873 -0.000226 -0.102449 -0.187065 -0.000162 3.961995 0.0 +C C78 1 0.48794186 0.40565253 0.67433847 1 -0.05953 -0.000147 -0.096345 -0.154887 -7.2e-05 4.015001 0.0 +C C79 1 0.01205704 0.59434579 0.17433984 1 -0.059528 -0.000147 -0.096354 -0.154886 -7.2e-05 4.015 0.0 +C C80 1 0.51205890 0.59434488 0.32566075 1 -0.059619 -0.000147 -0.096357 -0.154882 -7.2e-05 4.015017 0.0 +C C81 1 0.98794238 0.40565690 0.82566141 1 -0.059626 -0.000147 -0.096377 -0.154983 -7.2e-05 4.014864 0.0 +C C82 1 0.12339786 0.93503226 0.56525134 1 1.550968 -0.000411 0.21387 0.679756 0.0002 4.126541 0.001 +C C83 1 0.37659855 0.06496472 0.06524970 1 1.551052 -0.000409 0.213821 0.679728 0.000201 4.126375 0.001 +C C84 1 0.87660491 0.06496937 0.43474856 1 1.550957 -0.000411 0.213874 0.679721 0.0002 4.126605 0.001 +C C85 1 0.62339963 0.93503269 0.93474885 1 1.550872 -0.00041 0.213828 0.679746 0.000202 4.126405 0.001 +C C86 1 0.00647873 0.95916488 0.63999728 1 -0.068444 -0.011081 -0.250671 -0.517858 -0.007925 3.876411 -0.008 +C C87 1 0.49351772 0.04083052 0.13999951 1 -0.068558 -0.011083 -0.250633 -0.517828 -0.007926 3.876389 -0.008 +C C88 1 0.99351996 0.04083359 0.36000330 1 -0.068359 -0.01108 -0.250685 -0.51784 -0.007924 3.876394 -0.008 +C C89 1 0.50648047 0.95916690 0.86000106 1 -0.068437 -0.011082 -0.250691 -0.517919 -0.007925 3.876496 -0.008 +N N90 1 0.48463618 0.83306632 0.57337036 1 -1.180158 -0.076683 -0.376988 -0.298123 -0.050762 3.649058 -0.067 +N N91 1 0.01536166 0.16693377 0.07336987 1 -1.180129 -0.076684 -0.37699 -0.298101 -0.050762 3.649027 -0.067 +N N92 1 0.51536351 0.16693426 0.42663089 1 -1.180184 -0.076684 -0.376947 -0.29802 -0.050763 3.648991 -0.067 +N N93 1 0.98463804 0.83306681 0.92663003 1 -1.180207 -0.076685 -0.376974 -0.298076 -0.050763 3.649033 -0.067 +N N94 1 0.52960503 0.64264344 0.62150065 1 -1.256127 -0.002547 -0.222024 0.021559 -0.001364 3.791916 -0.002 +N N95 1 0.97039728 0.35735766 0.12150298 1 -1.256142 -0.002547 -0.221986 0.021775 -0.001364 3.791773 -0.002 +N N96 1 0.47039723 0.35735713 0.37849992 1 -1.256082 -0.002547 -0.222045 0.021638 -0.001364 3.791711 -0.002 +N N97 1 0.02960471 0.64264502 0.87849962 1 -1.256138 -0.002547 -0.222029 0.02165 -0.001364 3.791843 -0.002 +O O98 1 0.05495631 0.83617788 0.50908100 1 -1.186679 -0.001752 -0.313138 -0.555967 -0.000272 2.183249 -0.002 +O O99 1 0.44504754 0.16382581 0.00908106 1 -1.186662 -0.001752 -0.313078 -0.555949 -0.000272 2.18318 -0.002 +O O100 1 0.94504361 0.16382586 0.49091822 1 -1.186723 -0.001752 -0.313108 -0.555967 -0.000272 2.183258 -0.002 +O O101 1 0.55494730 0.83617267 0.99091816 1 -1.186658 -0.001752 -0.313072 -0.555937 -0.000271 2.18312 -0.002 +O O102 1 0.29274722 0.01959838 0.56742100 1 -1.134219 -0.111502 -0.327156 -0.554052 -0.070372 2.365977 -0.102 +O O103 1 0.20724560 0.98039649 0.06742191 1 -1.134148 -0.111501 -0.327168 -0.554026 -0.070372 2.365963 -0.102 +O O104 1 0.70725633 0.98040219 0.43258025 1 -1.134179 -0.111501 -0.327154 -0.554047 -0.070371 2.366017 -0.102 +O O105 1 0.79275281 0.01960409 0.93257596 1 -1.134121 -0.111501 -0.327149 -0.553996 -0.070373 2.36594 -0.102 +O O106 1 0.73941253 0.17330666 0.62618404 1 -1.187167 0.0008 -0.361461 -0.492865 0.00095 2.364128 0.0 +O O107 1 0.76058689 0.82669653 0.12618448 1 -1.187303 0.0008 -0.36144 -0.49286 0.00095 2.363997 0.0 +O O108 1 0.26058974 0.82669392 0.37381586 1 -1.187349 0.0008 -0.361429 -0.492845 0.00095 2.364185 0.0 +O O109 1 0.23941588 0.17330510 0.87381542 1 -1.187087 0.000799 -0.361466 -0.49287 0.00095 2.364003 0.0 diff --git a/qmof_database/relaxed_structures/qmof-c12b0bf.cif b/qmof_database/relaxed_structures/qmof-c12b0bf.cif new file mode 100644 index 0000000000000000000000000000000000000000..791e8431e11f3f1082d8a75cb6efd13d846d467f --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-c12b0bf.cif @@ -0,0 +1,108 @@ +# generated using pymatgen +data_ZnH22C24(N2O5)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.31338272 +_cell_length_b 7.83564503 +_cell_length_c 11.15131630 +_cell_angle_alpha 85.77422169 +_cell_angle_beta 73.62515638 +_cell_angle_gamma 62.73588240 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH22C24(N2O5)2 +_chemical_formula_sum 'Zn1 H22 C24 N4 O10' +_cell_volume 543.83964508 +_cell_formula_units_Z 1 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.00000002 0.00000080 0.50000039 1 0 1.212753 0 1.649465 0 0 1.05977 0 2.094198 0 0 1.109876 0 2.029947 0 0 0.663535 1.024094 0 2.138696 0 +H H1 1 0.14810620 0.19063801 0.61168955 1 0 0.412095 0 0.899033 0 0 0.380328 0 0.964976 0 0 0.39185 0 0.948572 0 0 0.280755 0.372189 0 0.976526 0 +H H2 1 0.85189065 0.80936504 0.38831104 1 0 0.412221 0 0.898854 0 0 0.380406 0 0.964883 0 0 0.391934 0 0.948469 0 0 0.280776 0.372267 0 0.976433 0 +H H3 1 0.94745480 0.15859825 0.69719850 1 0 0.398211 0 0.926934 0 0 0.366494 0 0.993998 0 0 0.37844 0 0.97686 0 0 0.277803 0.358109 0 1.005987 0 +H H4 1 0.05254421 0.84140336 0.30280176 1 0 0.398253 0 0.926885 0 0 0.366523 0 0.99397 0 0 0.378469 0 0.976833 0 0 0.277807 0.358137 0 1.00596 0 +H H5 1 0.07457001 0.45647082 0.26485965 1 0 0.107256 0 0.944944 0 0 0.116152 0 1.008628 0 0 0.119611 0 1.005903 0 0 0.107713 0.113593 0 1.010659 0 +H H6 1 0.92543045 0.54352791 0.73514050 1 0 0.107211 0 0.944967 0 0 0.1161 0 1.008656 0 0 0.119559 0 1.00593 0 0 0.1077 0.113542 0 1.010689 0 +H H7 1 0.38479334 0.21869180 0.81572680 1 0 0.117421 0 0.976329 0 0 0.12229 0 1.044073 0 0 0.126181 0 1.041511 0 0 0.106445 0.119439 0 1.04608 0 +H H8 1 0.61520496 0.78130837 0.18427278 1 0 0.117419 0 0.976328 0 0 0.122285 0 1.044073 0 0 0.126176 0 1.041511 0 0 0.106448 0.119433 0 1.04608 0 +H H9 1 0.75066453 0.49799293 0.52887693 1 0 0.14514 0 0.91451 0 0 0.156555 0 0.972739 0 0 0.159713 0 0.970513 0 0 0.128515 0.154277 0 0.974429 0 +H H10 1 0.24933732 0.50200867 0.47112190 1 0 0.145112 0 0.91455 0 0 0.156548 0 0.97275 0 0 0.159706 0 0.970524 0 0 0.128519 0.154271 0 0.974438 0 +H H11 1 0.75083512 0.71025122 0.57783599 1 0 0.132175 0 0.938359 0 0 0.141782 0 1.001337 0 0 0.144686 0 0.999355 0 0 0.123142 0.139615 0 1.002978 0 +H H12 1 0.24916388 0.28975039 0.42216338 1 0 0.132168 0 0.938368 0 0 0.141798 0 1.001318 0 0 0.144703 0 0.999336 0 0 0.123153 0.13963 0 1.002957 0 +H H13 1 0.17414459 0.65909696 0.10577046 1 0 0.118368 0 0.969596 0 0 0.127612 0 1.032466 0 0 0.131289 0 1.029998 0 0 0.107612 0.124913 0 1.034441 0 +H H14 1 0.82585445 0.34090178 0.89423085 1 0 0.118381 0 0.969584 0 0 0.127633 0 1.032447 0 0 0.131309 0 1.029982 0 0 0.107639 0.124934 0 1.034424 0 +H H15 1 0.16346140 0.84277695 0.96022631 1 0 0.130734 0 0.954323 0 0 0.138816 0 1.016499 0 0 0.142643 0 1.012712 0 0 0.13362 0.136086 0 1.019222 0 +H H16 1 0.83653617 0.15722466 0.03977422 1 0 0.130691 0 0.954372 0 0 0.138817 0 1.016513 0 0 0.142644 0 1.012722 0 0 0.133606 0.136093 0 1.019222 0 +H H17 1 0.37084455 0.95265387 0.73868071 1 0 0.148679 0 0.949793 0 0 0.157644 0 1.005209 0 0 0.161198 0 1.003118 0 0 0.138007 0.154981 0 1.006967 0 +H H18 1 0.62915658 0.04734916 0.26131818 1 0 0.14866 0 0.949944 0 0 0.157693 0 1.005277 0 0 0.161196 0 1.003253 0 0 0.137994 0.155024 0 1.007032 0 +H H19 1 0.57816076 0.35324620 0.70421908 1 0 0.141281 0 0.947435 0 0 0.144508 0 1.013621 0 0 0.14861 0 1.00857 0 0 0.15528 0.141396 0 1.017357 0 +H H20 1 0.42184181 0.64675684 0.29578224 1 0 0.141288 0 0.947453 0 0 0.144502 0 1.013645 0 0 0.148619 0 1.008576 0 0 0.155293 0.141395 0 1.017376 0 +H H21 1 0.30308634 0.01120964 0.98004419 1 0 0.082406 0 1.007675 0 0 0.091501 0 1.074574 0 0 0.093649 0 1.074335 0 0 0.098155 0.08992 0 1.074876 0 +H H22 1 0.69690980 0.98879197 0.01995482 1 0 0.08241 0 1.007622 0 0 0.091515 0 1.074512 0 0 0.093664 0 1.074272 0 0 0.098171 0.089932 0 1.074818 0 +C C23 1 0.14659260 0.40271940 0.16696104 1 0 -0.05009 0 3.728206 0 0 -0.077933 0 3.986113 0 0 -0.076492 0 4.005788 0 0 -0.083143 -0.078604 0 3.972717 0 +C C24 1 0.85340929 0.59727934 0.83303974 1 0 -0.049989 0 3.728156 0 0 -0.077804 0 3.986051 0 0 -0.076362 0 4.005722 0 0 -0.083103 -0.078478 0 3.972657 0 +C C25 1 0.29021132 0.44885164 0.95141482 1 0 0.186461 0 3.754494 0 0 0.178876 0 4.00214 0 0 0.185367 0 4.024002 0 0 0.098079 0.174658 0 3.987266 0 +C C26 1 0.70978913 0.55114709 0.04858354 1 0 0.186366 0 3.754589 0 0 0.178767 0 4.002261 0 0 0.185257 0 4.024123 0 0 0.098053 0.174549 0 3.987383 0 +C C27 1 0.32333627 0.26826339 0.91444785 1 0 -0.138613 0 3.717389 0 0 -0.159039 0 3.971093 0 0 -0.163761 0 3.990674 0 0 -0.089343 -0.155967 0 3.957926 0 +C C28 1 0.67666131 0.73173822 0.08555268 1 0 -0.138524 0 3.717377 0 0 -0.158943 0 3.971088 0 0 -0.163665 0 3.990668 0 0 -0.089311 -0.155872 0 3.95792 0 +C C29 1 0.64881272 0.64853147 0.56546882 1 0 -0.187679 0 3.571863 0 0 -0.244513 0 3.813909 0 0 -0.245926 0 3.81934 0 0 -0.053931 -0.24357 0 3.810527 0 +C C30 1 0.35118770 0.35147013 0.43452938 1 0 -0.187692 0 3.5719 0 0 -0.244539 0 3.813969 0 0 -0.245952 0 3.819401 0 0 -0.053933 -0.243599 0 3.810591 0 +C C31 1 0.20016367 0.51789945 0.07714230 1 0 -0.155026 0 3.718828 0 0 -0.177871 0 3.978544 0 0 -0.182717 0 3.998788 0 0 -0.09383 -0.174671 0 3.964868 0 +C C32 1 0.79983676 0.48210216 0.92285680 1 0 -0.155058 0 3.718937 0 0 -0.177925 0 3.978684 0 0 -0.182768 0 3.998928 0 0 -0.093869 -0.174723 0 3.965007 0 +C C33 1 0.14151612 0.08581253 0.22786471 1 0 0.643769 0 3.913521 0 0 0.592326 0 4.210961 0 0 0.627007 0 4.203694 0 0 0.203782 0.568885 0 4.215078 0 +C C34 1 0.85848437 0.91418334 0.77213649 1 0 0.643692 0 3.913724 0 0 0.592283 0 4.211127 0 0 0.626963 0 4.20386 0 0 0.203772 0.568841 0 4.215248 0 +C C35 1 0.27879674 0.76078459 0.87511768 1 0 -0.025465 0 3.635947 0 0 -0.070662 0 3.906494 0 0 -0.068047 0 3.922217 0 0 0.022132 -0.07246 0 3.896161 0 +C C36 1 0.72121227 0.23921410 0.12487639 1 0 -0.025394 0 3.635619 0 0 -0.070641 0 3.906178 0 0 -0.068024 0 3.921887 0 0 0.02216 -0.07244 0 3.89585 0 +C C37 1 0.18613387 0.21811527 0.13246721 1 0 -0.079719 0 3.761054 0 0 -0.05969 0 3.998134 0 0 -0.068467 0 4.021623 0 0 -0.024356 -0.054114 0 3.982367 0 +C C38 1 0.81386444 0.78188492 0.86753416 1 0 -0.079641 0 3.760973 0 0 -0.059648 0 3.998077 0 0 -0.068424 0 4.021565 0 0 -0.024354 -0.054071 0 3.982309 0 +C C39 1 0.52185849 0.76223605 0.47264149 1 0 0.693763 0 3.881455 0 0 0.640737 0 4.197806 0 0 0.673945 0 4.1899 0 0 0.20882 0.618204 0 4.202357 0 +C C40 1 0.47813909 0.23776556 0.52735904 1 0 0.693917 0 3.881261 0 0 0.640817 0 4.19773 0 0 0.674025 0 4.189822 0 0 0.208867 0.618287 0 4.20228 0 +C C41 1 0.37908842 0.81470329 0.76804713 1 0 -0.013969 0 3.586016 0 0 -0.058476 0 3.851148 0 0 -0.056382 0 3.867553 0 0 0.029308 -0.059952 0 3.840396 0 +C C42 1 0.62091138 0.18529116 0.23195696 1 0 -0.01394 0 3.58574 0 0 -0.058515 0 3.850894 0 0 -0.056388 0 3.867344 0 0 0.029346 -0.059979 0 3.840135 0 +C C43 1 0.49100201 0.50010453 0.74443876 1 0 0.156892 0 3.468353 0 0 0.090619 0 3.723057 0 0 0.107578 0 3.730041 0 0 0.18399 0.079679 0 3.718247 0 +C C44 1 0.50900060 0.49989276 0.25556017 1 0 0.156885 0 3.468442 0 0 0.090631 0 3.723148 0 0 0.107576 0 3.730125 0 0 0.184007 0.079685 0 3.718344 0 +C C45 1 0.27215776 0.15466416 0.00569669 1 0 -0.060452 0 3.765886 0 0 -0.081257 0 4.008646 0 0 -0.080702 0 4.030036 0 0 -0.087365 -0.081361 0 3.99409 0 +C C46 1 0.72784125 0.84533745 0.99430358 1 0 -0.060544 0 3.76581 0 0 -0.081353 0 4.008592 0 0 -0.080799 0 4.029981 0 0 -0.08741 -0.081457 0 3.994035 0 +N N47 1 0.50963375 0.65078596 0.68873685 1 0 0.008323 0 3.586125 0 0 0.094626 0 3.807516 0 0 0.081527 0 3.832871 0 0 -0.22017 0.103173 0 3.790378 0 +N N48 1 0.49036811 0.34921564 0.31126288 1 0 0.008294 0 3.586075 0 0 0.094583 0 3.807505 0 0 0.081489 0 3.832845 0 0 -0.22022 0.10313 0 3.790369 0 +N N49 1 0.34995550 0.56425675 0.85935753 1 0 -0.072429 0 3.590615 0 0 0.01224 0 3.806322 0 0 -0.002577 0 3.831274 0 0 -0.208725 0.021962 0 3.789377 0 +N N50 1 0.65004639 0.43574198 0.14064324 1 0 -0.072388 0 3.590627 0 0 0.012295 0 3.806336 0 0 -0.002518 0 3.831292 0 0 -0.208734 0.022016 0 3.789394 0 +O O51 1 0.62469393 0.81642650 0.37956770 1 0 -0.642662 0 1.961754 0 0 -0.584149 0 2.183818 0 0 -0.609342 0 2.174215 0 0 -0.321754 -0.566407 0 2.189817 0 +O O52 1 0.37530077 0.18357799 0.62043232 1 0 -0.642695 0 1.96172 0 0 -0.584169 0 2.183788 0 0 -0.609368 0 2.17419 0 0 -0.321789 -0.566429 0 2.189791 0 +O O53 1 0.15528192 0.93130589 0.18693344 1 0 -0.649125 0 1.991061 0 0 -0.595063 0 2.221586 0 0 -0.621193 0 2.213881 0 0 -0.32813 -0.5768 0 2.226368 0 +O O54 1 0.84472072 0.06868852 0.81306564 1 0 -0.649106 0 1.99122 0 0 -0.595059 0 2.221716 0 0 -0.621189 0 2.214006 0 0 -0.328123 -0.576794 0 2.226497 0 +O O55 1 0.00553394 0.20021941 0.61281416 1 0 -0.852818 0 1.922997 0 0 -0.79051 0 2.134363 0 0 -0.814521 0 2.098164 0 0 -0.585698 -0.773367 0 2.159278 0 +O O56 1 0.99446218 0.79978508 0.38718648 1 0 -0.852945 0 1.922843 0 0 -0.790611 0 2.134242 0 0 -0.814625 0 2.098037 0 0 -0.585702 -0.773467 0 2.159158 0 +O O57 1 0.09404667 0.13806899 0.34280037 1 0 -0.639148 0 2.042013 0 0 -0.574845 0 2.302738 0 0 -0.602886 0 2.289366 0 0 -0.313406 -0.555246 0 2.311274 0 +O O58 1 0.90595163 0.86193119 0.65719921 1 0 -0.63915 0 2.042064 0 0 -0.574858 0 2.302779 0 0 -0.602901 0 2.289409 0 0 -0.313422 -0.555259 0 2.311318 0 +O O59 1 0.33341764 0.78356832 0.49327270 1 0 -0.6622 0 2.030476 0 0 -0.608987 0 2.300165 0 0 -0.635218 0 2.287669 0 0 -0.325091 -0.590617 0 2.308179 0 +O O60 1 0.66658210 0.21643186 0.50672930 1 0 -0.662231 0 2.030395 0 0 -0.609008 0 2.300137 0 0 -0.635247 0 2.287658 0 0 -0.325093 -0.590635 0 2.308149 0 diff --git a/qmof_database/relaxed_structures/qmof-c535e2f.cif b/qmof_database/relaxed_structures/qmof-c535e2f.cif new file mode 100644 index 0000000000000000000000000000000000000000..2b48d0946dcac5390e46a5a26cb62ae94f2fde7e --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-c535e2f.cif @@ -0,0 +1,68 @@ +# generated using pymatgen +data_HgH2CN5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.02947080 +_cell_length_b 6.98102988 +_cell_length_c 13.11433369 +_cell_angle_alpha 89.99939752 +_cell_angle_beta 90.00016958 +_cell_angle_gamma 104.24204104 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural HgH2CN5 +_chemical_formula_sum 'Hg4 H8 C4 N20' +_cell_volume 446.30380545 +_cell_formula_units_Z 4 +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 + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Hg Hg0 1 0.47568985 0.98201182 0.09721174 1 0 0.384832 0.252421 0 2.432828 0 +Hg Hg1 1 0.52430943 0.51799237 0.59721256 1 0 0.384828 0.252428 0 2.432776 0 +Hg Hg2 1 0.52431203 0.01799100 0.90278801 1 0 0.384838 0.252447 0 2.432854 0 +Hg Hg3 1 0.47568945 0.48200750 0.40278872 1 0 0.384817 0.252445 0 2.432772 0 +H H4 1 0.63052172 0.08320277 0.35462736 1 0 0.288741 0.286026 0 1.023389 0 +H H5 1 0.36948074 0.41679962 0.85462881 1 0 0.28874 0.28603 0 1.023345 0 +H H6 1 0.36948017 0.91680005 0.64537239 1 0 0.288746 0.28604 0 1.023349 0 +H H7 1 0.63052012 0.58320024 0.14537095 1 0 0.288732 0.286035 0 1.023343 0 +H H8 1 0.90228270 0.21018467 0.42789127 1 0 0.291099 0.286944 0 1.002262 0 +H H9 1 0.09772182 0.28981629 0.92789083 1 0 0.291151 0.287021 0 1.00221 0 +H H10 1 0.09771618 0.78981520 0.57210924 1 0 0.29112 0.286962 0 1.002251 0 +H H11 1 0.90227904 0.71018357 0.07210892 1 0 0.291138 0.287016 0 1.002221 0 +C C12 1 0.95062028 0.25324123 0.27382235 1 0 0.314621 0.471106 0 4.103265 0 +C C13 1 0.04937260 0.24675832 0.77382210 1 0 0.31459 0.471001 0 4.103364 0 +C C14 1 0.04937911 0.74676011 0.72617816 1 0 0.314617 0.471091 0 4.103246 0 +C C15 1 0.95062974 0.75324006 0.22617765 1 0 0.314541 0.470992 0 4.103387 0 +N N16 1 0.79948836 0.20158451 0.36017449 1 0 -0.580974 -0.611582 0 3.369698 0 +N N17 1 0.20051269 0.29842518 0.86017870 1 0 -0.581039 -0.611635 0 3.369401 0 +N N18 1 0.20050955 0.79841832 0.63982602 1 0 -0.580999 -0.611597 0 3.369668 0 +N N19 1 0.79948765 0.70157321 0.13981953 1 0 -0.580987 -0.611637 0 3.369389 0 +N N20 1 0.86078826 0.20832418 0.17792430 1 0 -0.244034 -0.275014 0 3.372848 0 +N N21 1 0.13920893 0.29167279 0.67792695 1 0 -0.243993 -0.274937 0 3.372886 0 +N N22 1 0.13921260 0.79167569 0.82207621 1 0 -0.244032 -0.275025 0 3.372797 0 +N N23 1 0.86078994 0.70832708 0.32207204 1 0 -0.244 -0.274987 0 3.372912 0 +N N24 1 0.06934718 0.29688872 0.11484758 1 0 -0.107233 -0.100358 0 3.31515 0 +N N25 1 0.93064994 0.20310947 0.61484858 1 0 -0.107248 -0.100425 0 3.315185 0 +N N26 1 0.93064971 0.70311115 0.88515369 1 0 -0.107256 -0.100406 0 3.315121 0 +N N27 1 0.06935041 0.79688892 0.38515118 1 0 -0.107214 -0.100356 0 3.315128 0 +N N28 1 0.27701472 0.39211496 0.16918416 1 0 -0.100175 -0.080881 0 3.317256 0 +N N29 1 0.72298150 0.10788514 0.66918241 1 0 -0.100174 -0.080857 0 3.317172 0 +N N30 1 0.72298467 0.60788639 0.83081712 1 0 -0.10017 -0.08086 0 3.317259 0 +N N31 1 0.27701885 0.89211325 0.33081735 1 0 -0.100221 -0.080896 0 3.317226 0 +N N32 1 0.20940460 0.36796030 0.26955376 1 0 -0.246878 -0.228698 0 3.447717 0 +N N33 1 0.79059174 0.13203784 0.76955423 1 0 -0.246854 -0.228621 0 3.447749 0 +N N34 1 0.79059575 0.63203808 0.73044752 1 0 -0.246847 -0.228636 0 3.447597 0 +N N35 1 0.20940912 0.86796202 0.23044552 1 0 -0.246822 -0.228597 0 3.447735 0 diff --git a/qmof_database/relaxed_structures/qmof-c6ed6e6.cif b/qmof_database/relaxed_structures/qmof-c6ed6e6.cif new file mode 100644 index 0000000000000000000000000000000000000000..dd93c517d117f3a9696d8d2ac473372fa11bdda4 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-c6ed6e6.cif @@ -0,0 +1,143 @@ +# generated using pymatgen +data_AlH18C24(NO)6 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.95251712 +_cell_length_b 29.17686072 +_cell_length_c 29.17714608 +_cell_angle_alpha 120.00303581 +_cell_angle_beta 89.99488302 +_cell_angle_gamma 89.99795222 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AlH18C24(NO)6 +_chemical_formula_sum 'Al2 H36 C48 N12 O12' +_cell_volume 2913.88544236 +_cell_formula_units_Z 2 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Al Al0 1 0.00003726 0.49997831 0.50000988 1 2.502561 0 0.42039 1.589886 0 2.572699 0 +Al Al1 1 0.99966429 0.16665792 0.83334378 1 2.502543 0 0.419224 1.589251 0 2.575672 0 +H H2 1 0.20991710 0.22771093 0.64723647 1 0.054596 0 0.100676 0.120009 0 1.003015 0 +H H3 1 0.78979614 0.35272461 0.77224627 1 0.055911 0 0.100569 0.119732 0 1.002925 0 +H H4 1 0.78886818 0.31378020 0.56098043 1 0.06063 0 0.100728 0.119786 0 1.003168 0 +H H5 1 0.21111013 0.43898252 0.68619290 1 0.060095 0 0.100704 0.119759 0 1.003122 0 +H H6 1 0.20977218 0.91948202 0.77224274 1 0.03893 0 0.100637 0.119833 0 1.003117 0 +H H7 1 0.78975586 0.91949162 0.64723432 1 0.040065 0 0.100734 0.120041 0 1.002954 0 +H H8 1 0.78879902 0.74718322 0.68619804 1 0.061561 0 0.10063 0.119679 0 1.002814 0 +H H9 1 0.21123940 0.74715977 0.56096757 1 0.060346 0 0.100614 0.119494 0 1.003066 0 +H H10 1 0.20981130 0.35281202 0.08048984 1 0.038501 0 0.100764 0.120276 0 1.002823 0 +H H11 1 0.78972852 0.22781247 0.08052240 1 0.039211 0 0.100573 0.119537 0 1.003064 0 +H H12 1 0.78864810 0.43912560 0.25285954 1 0.059299 0 0.100508 0.119484 0 1.0029 0 +H H13 1 0.21111815 0.31386666 0.25279356 1 0.059056 0 0.100596 0.119744 0 1.002591 0 +H H14 1 0.10766424 0.15407190 0.71413128 1 0.476329 0 0.300265 0.308862 0 0.982959 0 +H H15 1 0.99847180 0.16144439 0.66117416 1 0.438307 0 0.305786 0.304248 0 0.938531 0 +H H16 1 0.89168614 0.28586195 0.84591966 1 0.478103 0 0.299986 0.308737 0 0.982781 0 +H H17 1 0.00081399 0.33882374 0.83854025 1 0.43222 0 0.305687 0.304243 0 0.938826 0 +H H18 1 0.89163507 0.38069632 0.48736788 1 0.478503 0 0.29991 0.308702 0 0.982921 0 +H H19 1 0.00027333 0.32770554 0.49471454 1 0.437556 0 0.305729 0.304112 0 0.938334 0 +H H20 1 0.10840247 0.51261749 0.61930167 1 0.478572 0 0.299913 0.308546 0 0.983386 0 +H H21 1 0.99972507 0.50525815 0.67227928 1 0.437447 0 0.305736 0.303948 0 0.938617 0 +H H22 1 0.10769040 0.06002715 0.84591144 1 0.473447 0 0.300151 0.308556 0 0.983365 0 +H H23 1 0.99836517 0.99969563 0.83853332 1 0.443057 0 0.305805 0.30448 0 0.937823 0 +H H24 1 0.89183725 0.06002233 0.71412194 1 0.512653 0 0.300048 0.308534 0 0.982984 0 +H H25 1 0.00091991 0.99969296 0.66116094 1 0.42651 0 0.305855 0.304327 0 0.93877 0 +H H26 1 0.89154968 0.60665021 0.61930085 1 0.472201 0 0.299941 0.30857 0 0.983559 0 +H H27 1 0.00017437 0.66698089 0.67228315 1 0.443198 0 0.305738 0.304054 0 0.938389 0 +H H28 1 0.10855852 0.60663457 0.48736958 1 0.476268 0 0.300031 0.308824 0 0.983177 0 +H H29 1 0.99991724 0.66695412 0.49470626 1 0.438325 0 0.30589 0.304272 0 0.938378 0 +H H30 1 0.10753345 0.28587549 0.93995702 1 0.510709 0 0.300196 0.30871 0 0.983136 0 +H H31 1 0.99835608 0.33884864 0.00028475 1 0.445913 0 0.305728 0.304186 0 0.938364 0 +H H32 1 0.89160498 0.15409976 0.93998658 1 0.473374 0 0.299966 0.308485 0 0.983031 0 +H H33 1 0.00076622 0.16148633 0.00031857 1 0.433577 0 0.30588 0.304455 0 0.938715 0 +H H34 1 0.89154414 0.51265927 0.39339290 1 0.475165 0 0.299895 0.308758 0 0.982992 0 +H H35 1 0.00011692 0.50535467 0.33306767 1 0.438761 0 0.305724 0.304145 0 0.938119 0 +H H36 1 0.10856115 0.38069876 0.39332715 1 0.473758 0 0.2999 0.308537 0 0.983428 0 +H H37 1 0.99986194 0.32773820 0.33298789 1 0.443516 0 0.305724 0.303902 0 0.938681 0 +C C38 1 0.50005131 0.45846955 0.41696737 1 1.420134 0 0.258652 0.656938 0 4.037534 0 +C C39 1 0.50000707 0.45846079 0.54153627 1 1.47601 0 0.258537 0.656725 0 4.037299 0 +C C40 1 0.50002413 0.58303225 0.54153559 1 1.475064 0 0.258728 0.656889 0 4.038148 0 +C C41 1 0.49976027 0.20814243 0.79181683 1 1.434946 0 0.258145 0.656797 0 4.038629 0 +C C42 1 0.49978367 0.08363684 0.79184143 1 1.417233 0 0.258361 0.657125 0 4.038657 0 +C C43 1 0.49972109 0.20819029 0.91635172 1 1.428133 0 0.258308 0.656828 0 4.038519 0 +C C44 1 0.49977581 0.23703437 0.76291448 1 0.003208 0 -0.043838 -0.302951 0 3.871082 0 +C C45 1 0.32940911 0.21612539 0.71286899 1 0.440681 0 0.106503 0.322793 0 4.091135 0 +C C46 1 0.33982542 0.24380205 0.68511317 1 0.022511 0 -0.121603 -0.307422 0 3.955276 0 +C C47 1 0.49991284 0.29314494 0.70678650 1 0.01366 0 0.001549 0.190376 0 4.184717 0 +C C48 1 0.65988121 0.31483387 0.75614135 1 0.023049 0 -0.121393 -0.306761 0 3.954593 0 +C C49 1 0.66996833 0.28709819 0.78384204 1 0.442914 0 0.105977 0.322162 0 4.091038 0 +C C50 1 0.49990292 0.32123414 0.67871704 1 -0.132289 0 -0.038226 -0.093916 0 4.065335 0 +C C51 1 0.49988215 0.34536616 0.65457179 1 -0.240447 0 -0.036132 -0.088853 0 4.064665 0 +C C52 1 0.49997849 0.37344861 0.62651182 1 0.134568 0 0.000437 0.186994 0 4.187961 0 +C C53 1 0.65934082 0.35170205 0.57710407 1 0.006975 0 -0.121133 -0.3061 0 3.954681 0 +C C54 1 0.66974443 0.37946599 0.54943988 1 0.454345 0 0.105855 0.322229 0 4.091542 0 +C C55 1 0.49998141 0.42956346 0.57043165 1 -0.098924 0 -0.043256 -0.301841 0 3.869646 0 +C C56 1 0.33019522 0.45053757 0.62052017 1 0.454624 0 0.105892 0.322268 0 4.091432 0 +C C57 1 0.34057580 0.42285681 0.64826669 1 0.008219 0 -0.12102 -0.305917 0 3.953729 0 +C C58 1 0.49977228 0.02584313 0.76293109 1 0.090033 0 -0.044245 -0.303676 0 3.871262 0 +C C59 1 0.32935592 0.99671230 0.78384187 1 0.445973 0 0.106502 0.322781 0 4.09106 0 +C C60 1 0.33963602 0.94128672 0.75615868 1 -0.014076 0 -0.121442 -0.306789 0 3.955542 0 +C C61 1 0.49982893 0.91363064 0.70681647 1 0.099018 0 0.001581 0.189958 0 4.185055 0 +C C62 1 0.65983155 0.94128399 0.68512122 1 0.082944 0 -0.121367 -0.306968 0 3.956133 0 +C C63 1 0.66996122 0.99670936 0.71286114 1 0.336379 0 0.106304 0.322889 0 4.091236 0 +C C64 1 0.49986768 0.85746405 0.67872078 1 -0.128648 0 -0.038454 -0.093728 0 4.065846 0 +C C65 1 0.49992695 0.80917879 0.65458449 1 -0.174942 0 -0.0362 -0.089363 0 4.063775 0 +C C66 1 0.50003146 0.75301960 0.62650608 1 0.120912 0 0.000851 0.187218 0 4.186121 0 +C C67 1 0.65933674 0.72536534 0.64826926 1 -0.0014 0 -0.121037 -0.305993 0 3.954276 0 +C C68 1 0.66972312 0.66993464 0.62050893 1 0.415376 0 0.105556 0.322184 0 4.091583 0 +C C69 1 0.49999252 0.64082497 0.57041881 1 -0.010074 0 -0.043317 -0.302103 0 3.870192 0 +C C70 1 0.33026308 0.66992812 0.54943414 1 0.506032 0 0.105274 0.321459 0 4.092398 0 +C C71 1 0.34067613 0.72535588 0.57709215 1 -0.120187 0 -0.12091 -0.305267 0 3.954329 0 +C C72 1 0.49972707 0.23709752 0.97414454 1 0.069209 0 -0.044159 -0.303206 0 3.870661 0 +C C73 1 0.32937029 0.28715739 0.00327271 1 0.337089 0 0.106327 0.322505 0 4.091061 0 +C C74 1 0.33975030 0.31493115 0.05870482 1 0.081801 0 -0.121375 -0.307304 0 3.955938 0 +C C75 1 0.49987015 0.29326502 0.08637813 1 0.103621 0 0.001208 0.18975 0 4.185792 0 +C C76 1 0.65982624 0.24390183 0.05872410 1 -0.016393 0 -0.121298 -0.306195 0 3.95589 0 +C C77 1 0.66992938 0.21618907 0.00329437 1 0.447834 0 0.106562 0.322857 0 4.091467 0 +C C78 1 0.49981349 0.32136445 0.14254592 1 -0.128541 0 -0.037752 -0.093411 0 4.06683 0 +C C79 1 0.49980030 0.34552919 0.19082077 1 -0.161883 0 -0.036668 -0.089319 0 4.066088 0 +C C80 1 0.49982715 0.37356822 0.24697012 1 0.132273 0 0.00084 0.187178 0 4.186902 0 +C C81 1 0.65919920 0.42297408 0.27464027 1 -0.14119 0 -0.12077 -0.305413 0 3.953896 0 +C C82 1 0.66960958 0.45061642 0.33007631 1 0.501007 0 0.105498 0.322109 0 4.091158 0 +C C83 1 0.49994159 0.42960418 0.35916971 1 0.04484 0 -0.043085 -0.302019 0 3.869373 0 +C C84 1 0.33017923 0.37952153 0.33004119 1 0.419125 0 0.105808 0.322405 0 4.090688 0 +C C85 1 0.34052020 0.35179003 0.27460895 1 -0.000632 0 -0.121094 -0.306107 0 3.953313 0 +N N86 1 0.17225706 0.16752143 0.68921183 1 -1.226585 0 -0.60254 -0.622885 0 3.305744 0 +N N87 1 0.82706004 0.31077207 0.83245552 1 -1.222742 0 -0.601956 -0.622741 0 3.306034 0 +N N88 1 0.82660204 0.35577194 0.50079990 1 -1.239474 0 -0.601976 -0.622848 0 3.305996 0 +N N89 1 0.17341819 0.49918139 0.64422116 1 -1.239325 0 -0.601999 -0.622498 0 3.306597 0 +N N90 1 0.17222295 0.02164980 0.83244899 1 -1.25596 0 -0.602537 -0.623005 0 3.305237 0 +N N91 1 0.82716460 0.02165146 0.68921094 1 -1.261453 0 -0.60242 -0.622843 0 3.306484 0 +N N92 1 0.82652018 0.64500440 0.64421847 1 -1.246011 0 -0.601882 -0.622615 0 3.306276 0 +N N93 1 0.17355863 0.64498321 0.50079744 1 -1.253141 0 -0.602 -0.622877 0 3.306364 0 +N N94 1 0.17216057 0.31080358 0.97832287 1 -1.276071 0 -0.602334 -0.622627 0 3.305664 0 +N N95 1 0.82701209 0.16757545 0.97836253 1 -1.244632 0 -0.602615 -0.623351 0 3.306791 0 +N N96 1 0.82648038 0.49925411 0.35504468 1 -1.251464 0 -0.601975 -0.623152 0 3.305289 0 +N N97 1 0.17352234 0.35579683 0.35496576 1 -1.247968 0 -0.602037 -0.622596 0 3.306379 0 +O O98 1 0.73227630 0.55776015 0.55119708 1 -1.26662 0 -0.248742 -0.616465 0 2.402789 0 +O O99 1 0.73234911 0.49339077 0.44223820 1 -1.266642 0 -0.248383 -0.61642 0 2.402912 0 +O O100 1 0.73231429 0.44880270 0.50660745 1 -1.264961 0 -0.248673 -0.61682 0 2.403398 0 +O O101 1 0.26774079 0.55775955 0.50661369 1 -1.267249 0 -0.248527 -0.616481 0 2.402914 0 +O O102 1 0.26767675 0.49339068 0.55119514 1 -1.265574 0 -0.248651 -0.616688 0 2.403069 0 +O O103 1 0.26773693 0.44880072 0.44223242 1 -1.267487 0 -0.248758 -0.616841 0 2.402947 0 +O O104 1 0.73201330 0.17325066 0.89109177 1 -1.27 0 -0.247982 -0.616091 0 2.402721 0 +O O105 1 0.73203800 0.21780692 0.82674611 1 -1.270356 0 -0.248056 -0.616358 0 2.403453 0 +O O106 1 0.73206839 0.10890383 0.78217958 1 -1.274053 0 -0.248001 -0.616336 0 2.403031 0 +O O107 1 0.26738979 0.21783740 0.89107959 1 -1.27246 0 -0.248073 -0.616368 0 2.402829 0 +O O108 1 0.26750482 0.10891538 0.82677392 1 -1.271159 0 -0.248136 -0.616301 0 2.402556 0 +O O109 1 0.26746515 0.17321395 0.78215858 1 -1.269497 0 -0.248055 -0.616289 0 2.40234 0 diff --git a/qmof_database/relaxed_structures/qmof-c7df685.cif b/qmof_database/relaxed_structures/qmof-c7df685.cif new file mode 100644 index 0000000000000000000000000000000000000000..c2ec33ac4bba0b2c21306aab32a1999e6b596249 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-c7df685.cif @@ -0,0 +1,187 @@ +# generated using pymatgen +data_Zn4H8C40Cl4O13F8 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 23.95861555 +_cell_length_b 23.96001788 +_cell_length_c 23.95829619 +_cell_angle_alpha 66.60753142 +_cell_angle_beta 72.45860254 +_cell_angle_gamma 107.55060052 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn4H8C40Cl4O13F8 +_chemical_formula_sum 'Zn8 H16 C80 Cl8 O26 F16' +_cell_volume 10550.00899342 +_cell_formula_units_Z 2 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.05712553 0.95765184 0.48523283 1 1.322651 0 0.678263 0.977312 0 2.362004 0 +Zn Zn1 1 0.05712513 0.09947367 0.45765403 1 1.321751 0 0.678232 0.977205 0 2.362012 0 +Zn Zn2 1 0.94286850 0.98522933 0.45764403 1 1.322709 0 0.67826 0.977282 0 2.361822 0 +Zn Zn3 1 0.94288664 0.95764869 0.59947638 1 1.321659 0 0.678246 0.977235 0 2.362062 0 +Zn Zn4 1 0.94287638 0.54234838 0.01476810 1 1.322595 0 0.678265 0.97735 0 2.361944 0 +Zn Zn5 1 0.05713332 0.51477287 0.04235530 1 1.322738 0 0.678271 0.977262 0 2.361708 0 +Zn Zn6 1 0.94287483 0.40052545 0.04235053 1 1.32171 0 0.678257 0.977229 0 2.362062 0 +Zn Zn7 1 0.05711277 0.54234755 0.90052368 1 1.321615 0 0.678253 0.977279 0 2.362019 0 +H H8 1 0.92328333 0.71460569 0.17478487 1 0.102829 0 0.119701 0.1505 0 0.971714 0 +H H9 1 0.07670340 0.67477462 0.21464583 1 0.103268 0 0.119635 0.150347 0 0.971841 0 +H H10 1 0.92329083 0.82521843 0.28536318 1 0.102317 0 0.119694 0.15056 0 0.971642 0 +H H11 1 0.07665784 0.78532126 0.32529013 1 0.091473 0 0.119703 0.150304 0 0.972082 0 +H H12 1 0.07671986 0.40190292 0.70868833 1 0.13787 0 0.119725 0.1505 0 0.971812 0 +H H13 1 0.92329520 0.20865172 0.90194134 1 0.13852 0 0.119645 0.150341 0 0.971914 0 +H H14 1 0.07666423 0.29133547 0.59807112 1 0.138118 0 0.119647 0.150331 0 0.972177 0 +H H15 1 0.92329187 0.09806911 0.79133732 1 0.138466 0 0.119704 0.150461 0 0.971777 0 +H H16 1 0.61059565 0.40192217 0.17475323 1 0.117507 0 0.119736 0.150458 0 0.972034 0 +H H17 1 0.61059239 0.20865797 0.21464494 1 0.084668 0 0.119694 0.150446 0 0.971895 0 +H H18 1 0.38940999 0.29134307 0.28534518 1 0.08465 0 0.119624 0.150257 0 0.972004 0 +H H19 1 0.38940417 0.09809038 0.32517217 1 0.120067 0 0.119726 0.150521 0 0.97169 0 +H H20 1 0.38941461 0.67473321 0.90192274 1 0.096337 0 0.119682 0.150372 0 0.972037 0 +H H21 1 0.38939712 0.71463628 0.70864994 1 0.084304 0 0.119646 0.150416 0 0.971855 0 +H H22 1 0.61060590 0.78535578 0.79135235 1 0.084399 0 0.119642 0.150307 0 0.971935 0 +H H23 1 0.61058456 0.82519066 0.59809480 1 0.118641 0 0.119666 0.150421 0 0.971784 0 +C C24 1 0.18119332 0.09060325 0.40940180 1 1.593669 0 0.224963 0.635861 0 4.168377 0 +C C25 1 0.99999755 0.13692625 0.36307258 1 1.608965 0 0.228746 0.629822 0 4.130991 0 +C C26 1 0.99999021 0.90940311 0.40940829 1 1.612977 0 0.224995 0.635849 0 4.168189 0 +C C27 1 0.81880927 0.90939577 0.59060953 1 1.594403 0 0.225144 0.636329 0 4.168162 0 +C C28 1 0.00000286 0.86307059 0.63692859 1 1.609662 0 0.2288 0.630023 0 4.13169 0 +C C29 1 0.99999425 0.09059316 0.59060042 1 1.647836 0 0.224782 0.635637 0 4.168529 0 +C C30 1 0.00000119 0.59058659 0.09060373 1 1.613192 0 0.224908 0.635845 0 4.168227 0 +C C31 1 0.00000352 0.36307346 0.13692849 1 1.609395 0 0.22881 0.629884 0 4.131525 0 +C C32 1 0.81880699 0.40939830 0.09058958 1 1.59343 0 0.224961 0.635854 0 4.168554 0 +C C33 1 0.99999297 0.40939103 0.90941403 1 1.647528 0 0.225037 0.636028 0 4.168296 0 +C C34 1 0.99999783 0.63692795 0.86307100 1 1.60955 0 0.228726 0.629829 0 4.131565 0 +C C35 1 0.18119125 0.59059069 0.90939156 1 1.593837 0 0.225077 0.636123 0 4.168469 0 +C C36 1 0.00000140 0.80516280 0.69483700 1 0.056164 0 -0.015767 -0.12388 0 3.852536 0 +C C37 1 0.00000013 0.69483678 0.80516318 1 0.056259 0 -0.015735 -0.123727 0 3.852465 0 +C C38 1 0.95721288 0.77696334 0.76582231 1 0.122591 0 0.015454 0.074244 0 3.983359 0 +C C39 1 0.04278911 0.72303652 0.73417845 1 0.121951 0 0.015492 0.074231 0 3.983448 0 +C C40 1 0.95721313 0.72303313 0.81975327 1 0.123339 0 0.015573 0.074351 0 3.98337 0 +C C41 1 0.04278843 0.77696629 0.68024780 1 0.123008 0 0.015506 0.074323 0 3.983403 0 +C C42 1 0.99999853 0.19483460 0.30516368 1 0.056939 0 -0.015694 -0.123648 0 3.852175 0 +C C43 1 0.00000254 0.30516511 0.19483697 1 0.056262 0 -0.015672 -0.123611 0 3.852222 0 +C C44 1 0.95721179 0.18025008 0.27695728 1 0.122033 0 0.015356 0.073963 0 3.983586 0 +C C45 1 0.04278908 0.31974892 0.22304330 1 0.121959 0 0.015395 0.074028 0 3.983525 0 +C C46 1 0.95721329 0.23418204 0.22302718 1 0.124222 0 0.015527 0.074356 0 3.983342 0 +C C47 1 0.04278710 0.26581751 0.27697332 1 0.124262 0 0.015508 0.074323 0 3.983349 0 +C C48 1 0.99999785 0.62799788 0.12801910 1 0.039284 0 -0.028868 -0.261855 0 3.898012 0 +C C49 1 0.95789340 0.65806841 0.13623530 1 0.466966 0 0.115696 0.314171 0 4.039592 0 +C C50 1 0.95709253 0.69286495 0.17061451 1 0.076713 0 -0.097571 -0.280939 0 3.939006 0 +C C51 1 0.99999380 0.69949160 0.19951329 1 0.094419 0 0.011601 0.202681 0 4.139336 0 +C C52 1 0.04289714 0.67060095 0.19289581 1 0.074917 0 -0.097497 -0.280643 0 3.939204 0 +C C53 1 0.04210094 0.63622254 0.15809788 1 0.467103 0 0.115559 0.314011 0 4.040075 0 +C C54 1 0.99998922 0.73476404 0.23479051 1 -0.272095 0 -0.031695 -0.089282 0 4.07648 0 +C C55 1 0.99998432 0.76520655 0.26524159 1 -0.056053 0 -0.03152 -0.089061 0 4.07625 0 +C C56 1 0.99997764 0.80047481 0.30052276 1 0.093621 0 0.01152 0.202751 0 4.139149 0 +C C57 1 0.95708663 0.82938059 0.30712510 1 0.076597 0 -0.097564 -0.281107 0 3.939016 0 +C C58 1 0.95788307 0.86375872 0.34192432 1 0.467207 0 0.115716 0.314338 0 4.0396 0 +C C59 1 0.99997625 0.87197017 0.37201425 1 0.042111 0 -0.028927 -0.26206 0 3.898487 0 +C C60 1 0.04206228 0.84187670 0.36382145 1 0.464941 0 0.115578 0.31418 0 4.039618 0 +C C61 1 0.04286247 0.80708000 0.32944126 1 0.087501 0 -0.097474 -0.280658 0 3.939168 0 +C C62 1 0.00000780 0.37197307 0.87200745 1 0.052152 0 -0.028952 -0.262045 0 3.898159 0 +C C63 1 0.04211652 0.40585198 0.79983460 1 0.459197 0 0.115859 0.31457 0 4.039293 0 +C C64 1 0.04291060 0.37227302 0.76423787 1 0.035078 0 -0.097673 -0.280997 0 3.939003 0 +C C65 1 0.00000146 0.30048192 0.80051328 1 0.106212 0 0.011546 0.202528 0 4.139355 0 +C C66 1 0.95710373 0.26420291 0.87230797 1 0.035858 0 -0.097492 -0.280671 0 3.939339 0 +C C67 1 0.95790532 0.29979709 0.90588959 1 0.458147 0 0.115706 0.314158 0 4.039899 0 +C C68 1 0.99999175 0.26520796 0.76523431 1 -0.27305 0 -0.031688 -0.089151 0 4.076647 0 +C C69 1 0.99998743 0.23477232 0.73478329 1 -0.058489 0 -0.031563 -0.089152 0 4.076835 0 +C C70 1 0.99998195 0.19950020 0.69950314 1 0.105727 0 0.011498 0.202582 0 4.139344 0 +C C71 1 0.04286766 0.23578274 0.62770651 1 0.036314 0 -0.097282 -0.280443 0 3.93942 0 +C C72 1 0.04206722 0.20018816 0.59412470 1 0.456693 0 0.115648 0.314037 0 4.039798 0 +C C73 1 0.99997948 0.12800929 0.62800896 1 0.053194 0 -0.02889 -0.261879 0 3.898353 0 +C C74 1 0.95788468 0.09412561 0.70018618 1 0.458798 0 0.115698 0.314183 0 4.039714 0 +C C75 1 0.95708856 0.12770409 0.73578372 1 0.035768 0 -0.097477 -0.280798 0 3.939114 0 +C C76 1 0.74398166 0.37198407 0.12800778 1 0.056111 0 -0.028973 -0.26217 0 3.898268 0 +C C77 1 0.70568840 0.40586741 0.13621593 1 0.459205 0 0.115761 0.314142 0 4.039728 0 +C C78 1 0.63651262 0.37228750 0.17059220 1 0.072423 0 -0.0975 -0.280597 0 3.939312 0 +C C79 1 0.60099623 0.30049168 0.19949613 1 0.12534 0 0.011595 0.202674 0 4.139288 0 +C C80 1 0.63651104 0.26421063 0.19288999 1 -0.006999 0 -0.097515 -0.28081 0 3.939334 0 +C C81 1 0.70568743 0.29980637 0.15809544 1 0.560697 0 0.115686 0.314297 0 4.039756 0 +C C82 1 0.53044772 0.26522017 0.23476413 1 -0.029619 0 -0.031699 -0.089368 0 4.076453 0 +C C83 1 0.46955303 0.23478184 0.26520273 1 -0.347086 0 -0.031523 -0.088975 0 4.07621 0 +C C84 1 0.39900419 0.19951260 0.30046784 1 0.124882 0 0.011513 0.202435 0 4.1396 0 +C C85 1 0.36349082 0.23579197 0.30708883 1 0.133042 0 -0.097334 -0.280248 0 3.939174 0 +C C86 1 0.29431459 0.20019794 0.34188390 1 0.420346 0 0.115518 0.313737 0 4.040104 0 +C C87 1 0.25601848 0.12802148 0.37196163 1 0.056541 0 -0.028915 -0.261802 0 3.898018 0 +C C88 1 0.29431040 0.09414253 0.36372876 1 0.459347 0 0.115591 0.314188 0 4.039551 0 +C C89 1 0.36348603 0.12772073 0.32935279 1 0.070023 0 -0.097535 -0.28083 0 3.938919 0 +C C90 1 0.25601678 0.62799526 0.87197964 1 0.057905 0 -0.028922 -0.262196 0 3.898557 0 +C C91 1 0.29431654 0.63619802 0.90586537 1 0.457904 0 0.115659 0.314142 0 4.040025 0 +C C92 1 0.36349265 0.67057585 0.87228476 1 0.093591 0 -0.09729 -0.28045 0 3.939263 0 +C C93 1 0.39900389 0.69948570 0.80048696 1 0.125109 0 0.011426 0.202497 0 4.13939 0 +C C94 1 0.36348286 0.69287918 0.76420394 1 -0.006803 0 -0.097441 -0.280745 0 3.939424 0 +C C95 1 0.29430676 0.65808235 0.79980003 1 0.560572 0 0.115638 0.314232 0 4.03965 0 +C C96 1 0.46955542 0.73476127 0.76521769 1 -0.348722 0 -0.031655 -0.089176 0 4.076679 0 +C C97 1 0.53044519 0.76520244 0.73479072 1 -0.027953 0 -0.031558 -0.089098 0 4.076496 0 +C C98 1 0.60099740 0.80047817 0.69952035 1 0.125453 0 0.011471 0.202407 0 4.139502 0 +C C99 1 0.63651817 0.80710103 0.73580031 1 0.132915 0 -0.097448 -0.280576 0 3.939335 0 +C C100 1 0.70569510 0.84189973 0.70020239 1 0.4201 0 0.115722 0.314214 0 4.039647 0 +C C101 1 0.74398337 0.87197371 0.62802599 1 0.055665 0 -0.02891 -0.262081 0 3.898237 0 +C C102 1 0.70568462 0.86374808 0.59414526 1 0.459721 0 0.115728 0.314356 0 4.039564 0 +C C103 1 0.63650768 0.82936838 0.62772645 1 0.071443 0 -0.097524 -0.280769 0 3.938969 0 +Cl Cl104 1 0.90262356 0.80549605 0.79187453 1 -0.135346 0 0.0079 -0.030207 0 1.662283 0 +Cl Cl105 1 0.09737950 0.69450540 0.70812570 1 -0.13351 0 0.007925 -0.030187 0 1.662236 0 +Cl Cl106 1 0.90262264 0.69449536 0.90287615 1 -0.12731 0 0.007903 -0.030216 0 1.662253 0 +Cl Cl107 1 0.09737891 0.80550407 0.59712408 1 -0.127488 0 0.007903 -0.030215 0 1.662186 0 +Cl Cl108 1 0.90262294 0.09712783 0.30548462 1 -0.136781 0 0.007943 -0.0301 0 1.662357 0 +Cl Cl109 1 0.09737818 0.40287089 0.19451557 1 -0.136812 0 0.007943 -0.030114 0 1.662365 0 +Cl Cl110 1 0.90262377 0.20813051 0.19448474 1 -0.126067 0 0.007928 -0.030212 0 1.662242 0 +Cl Cl111 1 0.09737575 0.29186817 0.30551720 1 -0.126072 0 0.007901 -0.030235 0 1.662212 0 +O O112 1 0.99999968 0.00000024 0.49999902 1 -1.235126 0 -0.572052 -1.037896 0 2.538429 0 +O O113 1 0.15238319 0.02567924 0.43400219 1 -1.152492 0 -0.312246 -0.541247 0 2.357155 0 +O O114 1 0.03968903 0.15420578 0.38547871 1 -1.16538 0 -0.312586 -0.541798 0 2.449671 0 +O O115 1 0.95965636 0.93399027 0.41362559 1 -1.153087 0 -0.312285 -0.541277 0 2.357002 0 +O O116 1 0.15238355 0.12671101 0.41363776 1 -1.153398 0 -0.312195 -0.541287 0 2.357083 0 +O O117 1 0.04033881 0.91364219 0.43398384 1 -1.152815 0 -0.312142 -0.541193 0 2.356997 0 +O O118 1 0.96030388 0.07483637 0.38547614 1 -1.167979 0 -0.312576 -0.541914 0 2.449717 0 +O O119 1 0.84761396 0.93398642 0.52568555 1 -1.152729 0 -0.312258 -0.541516 0 2.357244 0 +O O120 1 0.96031861 0.88547580 0.65421097 1 -1.165823 0 -0.312631 -0.541983 0 2.45032 0 +O O121 1 0.84762508 0.91362350 0.62671993 1 -1.15327 0 -0.312391 -0.541455 0 2.357082 0 +O O122 1 0.03968905 0.88547602 0.57483689 1 -1.167929 0 -0.312569 -0.541921 0 2.449781 0 +O O123 1 0.04033649 0.12670407 0.52567990 1 -1.169482 0 -0.31214 -0.541169 0 2.357202 0 +O O124 1 0.95966859 0.02567007 0.62671306 1 -1.169797 0 -0.312144 -0.541166 0 2.357143 0 +O O125 1 0.00000160 0.49999936 0.00000118 1 -1.23512 0 -0.572067 -1.037864 0 2.538412 0 +O O126 1 0.95966515 0.58636320 0.06601233 1 -1.15297 0 -0.312127 -0.541238 0 2.357038 0 +O O127 1 0.03969356 0.42516283 0.11452748 1 -1.167981 0 -0.312582 -0.541868 0 2.449718 0 +O O128 1 0.84761660 0.37328882 0.08636103 1 -1.152947 0 -0.312206 -0.541243 0 2.357045 0 +O O129 1 0.04033743 0.56600234 0.08638373 1 -1.153101 0 -0.312273 -0.541349 0 2.357064 0 +O O130 1 0.84761816 0.47431920 0.06600263 1 -1.152413 0 -0.312234 -0.541249 0 2.357356 0 +O O131 1 0.96031412 0.34579342 0.11452068 1 -1.165758 0 -0.312664 -0.541928 0 2.450083 0 +O O132 1 0.95965518 0.37328266 0.97433387 1 -1.169754 0 -0.312297 -0.541356 0 2.357046 0 +O O133 1 0.03967988 0.61452056 0.84578931 1 -1.165723 0 -0.312624 -0.541905 0 2.450072 0 +O O134 1 0.04031881 0.47431499 0.87329932 1 -1.169253 0 -0.312209 -0.541321 0 2.357209 0 +O O135 1 0.96031251 0.61452340 0.92516292 1 -1.167928 0 -0.31257 -0.54192 0 2.449834 0 +O O136 1 0.15238708 0.56601456 0.97431172 1 -1.152628 0 -0.312111 -0.541235 0 2.357494 0 +O O137 1 0.15237551 0.58636666 0.87327967 1 -1.153264 0 -0.312466 -0.541524 0 2.356968 0 +F F138 1 0.91525043 0.65393595 0.10996501 1 -0.619647 0 -0.089849 -0.122688 0 1.35458 0 +F F139 1 0.08474399 0.60995949 0.15397421 1 -0.619381 0 -0.089822 -0.122691 0 1.354659 0 +F F140 1 0.91524844 0.89003280 0.34603606 1 -0.619705 0 -0.089778 -0.122684 0 1.354621 0 +F F141 1 0.08468446 0.84598316 0.39011708 1 -0.619742 0 -0.089947 -0.122813 0 1.35442 0 +F F142 1 0.08476978 0.47475512 0.76132474 1 -0.617942 0 -0.089985 -0.122958 0 1.354517 0 +F F143 1 0.91526909 0.26128477 0.97479804 1 -0.618263 0 -0.089861 -0.122701 0 1.354697 0 +F F144 1 0.08469050 0.23870414 0.52521371 1 -0.618092 0 -0.090084 -0.122848 0 1.354399 0 +F F145 1 0.91524857 0.02521679 0.73869980 1 -0.618078 0 -0.089859 -0.122723 0 1.354552 0 +F F146 1 0.73608378 0.47477597 0.10993727 1 -0.619901 0 -0.090042 -0.12281 0 1.354562 0 +F F147 1 0.73608072 0.26128974 0.15398630 1 -0.620656 0 -0.089897 -0.122764 0 1.354633 0 +F F148 1 0.26392142 0.23871158 0.34600462 1 -0.620598 0 -0.089836 -0.122651 0 1.35476 0 +F F149 1 0.26391456 0.02523925 0.38998001 1 -0.619774 0 -0.089897 -0.122876 0 1.354839 0 +F F150 1 0.26392669 0.60991202 0.97477736 1 -0.619798 0 -0.090063 -0.122872 0 1.354497 0 +F F151 1 0.26390716 0.65396787 0.76128238 1 -0.620857 0 -0.089812 -0.12266 0 1.354412 0 +F F152 1 0.73609529 0.84602675 0.73871656 1 -0.620522 0 -0.089914 -0.122738 0 1.354525 0 +F F153 1 0.73607206 0.89000572 0.52523981 1 -0.619783 0 -0.089928 -0.122828 0 1.354569 0 diff --git a/qmof_database/relaxed_structures/qmof-c8b355e.cif b/qmof_database/relaxed_structures/qmof-c8b355e.cif new file mode 100644 index 0000000000000000000000000000000000000000..ee43bd10978eea91b814e6d4385a0023c8992d3a --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-c8b355e.cif @@ -0,0 +1,123 @@ +# generated using pymatgen +data_CdH5C7NO5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.88307338 +_cell_length_b 7.91575836 +_cell_length_c 14.92536490 +_cell_angle_alpha 89.99996776 +_cell_angle_beta 89.99975676 +_cell_angle_gamma 102.17891330 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH5C7NO5 +_chemical_formula_sum 'Cd4 H20 C28 N4 O20' +_cell_volume 794.90240195 +_cell_formula_units_Z 4 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cd Cd0 1 0.74651384 0.38473833 0.78060190 1 0 1.22096 0 1.589205 0 0 1.035411 0 2.032909 0 0 1.093596 0 1.976806 0 0 0.784645 0.993706 0 2.071456 0 +Cd Cd1 1 0.75348681 0.11526174 0.28060143 1 0 1.220959 0 1.589174 0 0 1.035408 0 2.032884 0 0 1.093593 0 1.976781 0 0 0.784638 0.993704 0 2.071429 0 +Cd Cd2 1 0.25348534 0.61526050 0.21939798 1 0 1.22095 0 1.589203 0 0 1.035409 0 2.032908 0 0 1.093596 0 1.976801 0 0 0.784632 0.993704 0 2.071454 0 +Cd Cd3 1 0.24651236 0.88473709 0.71939846 1 0 1.220981 0 1.589145 0 0 1.035434 0 2.032853 0 0 1.093621 0 1.976749 0 0 0.784659 0.993732 0 2.071399 0 +H H4 1 0.90216237 0.10293460 0.85706692 1 0 0.412836 0 0.895164 0 0 0.381401 0 0.961073 0 0 0.392037 0 0.945876 0 0 0.284247 0.373871 0 0.971811 0 +H H5 1 0.59783930 0.39706653 0.35706734 1 0 0.412783 0 0.895231 0 0 0.381348 0 0.961143 0 0 0.391985 0 0.945946 0 0 0.284213 0.373819 0 0.971881 0 +H H6 1 0.09783713 0.89706553 0.14293363 1 0 0.412822 0 0.895183 0 0 0.381388 0 0.961091 0 0 0.392024 0 0.945893 0 0 0.284234 0.373858 0 0.971828 0 +H H7 1 0.40216165 0.60293358 0.64293321 1 0 0.412792 0 0.895222 0 0 0.381357 0 0.961136 0 0 0.391993 0 0.945938 0 0 0.284229 0.373826 0 0.971874 0 +H H8 1 0.68676793 0.05688190 0.81920274 1 0 0.409108 0 0.900147 0 0 0.380828 0 0.963525 0 0 0.391926 0 0.947565 0 0 0.28429 0.373003 0 0.974739 0 +H H9 1 0.81323234 0.44311806 0.31920272 1 0 0.409137 0 0.900115 0 0 0.380859 0 0.963484 0 0 0.391957 0 0.947525 0 0 0.28429 0.373034 0 0.974698 0 +H H10 1 0.31323157 0.94311822 0.18079782 1 0 0.409145 0 0.900079 0 0 0.380843 0 0.963511 0 0 0.391942 0 0.947555 0 0 0.284287 0.373018 0 0.974726 0 +H H11 1 0.18676683 0.55688077 0.68079716 1 0 0.409103 0 0.90015 0 0 0.380821 0 0.963535 0 0 0.391919 0 0.947576 0 0 0.284285 0.372996 0 0.974749 0 +H H12 1 0.76342661 0.32075232 0.98817739 1 0 0.102827 0 0.93616 0 0 0.110567 0 1.000787 0 0 0.113685 0 0.997827 0 0 0.121343 0.108347 0 1.002858 0 +H H13 1 0.73657408 0.17924973 0.48817693 1 0 0.102815 0 0.936165 0 0 0.110554 0 1.0008 0 0 0.113671 0 0.997844 0 0 0.121334 0.108336 0 1.002872 0 +H H14 1 0.23656999 0.67924782 0.01182317 1 0 0.102825 0 0.93615 0 0 0.110565 0 1.000781 0 0 0.113678 0 0.997835 0 0 0.121342 0.108344 0 1.002852 0 +H H15 1 0.26342686 0.82075039 0.51182362 1 0 0.102816 0 0.936161 0 0 0.110556 0 1.000799 0 0 0.113674 0 0.997841 0 0 0.121331 0.108338 0 1.002869 0 +H H16 1 0.71832828 0.93228047 0.98763799 1 0 0.129245 0 0.942688 0 0 0.13931 0 0.997861 0 0 0.143609 0 0.995551 0 0 0.114467 0.136135 0 0.999815 0 +H H17 1 0.78166892 0.56771976 0.48763748 1 0 0.129271 0 0.942683 0 0 0.139345 0 0.997836 0 0 0.143632 0 0.995541 0 0 0.114482 0.13617 0 0.99979 0 +H H18 1 0.28167267 0.06771964 0.01236256 1 0 0.129248 0 0.942696 0 0 0.139313 0 0.997866 0 0 0.143613 0 0.995556 0 0 0.114472 0.136138 0 0.999819 0 +H H19 1 0.21832881 0.43227908 0.51236241 1 0 0.129254 0 0.942701 0 0 0.139311 0 0.997872 0 0 0.14361 0 0.995562 0 0 0.114473 0.136136 0 0.999826 0 +H H20 1 0.72274555 0.76390925 0.84750811 1 0 0.097963 0 0.94341 0 0 0.105461 0 1.007399 0 0 0.108455 0 1.004142 0 0 0.121487 0.103193 0 1.009839 0 +H H21 1 0.77725480 0.73609267 0.34750755 1 0 0.097955 0 0.94342 0 0 0.105442 0 1.007429 0 0 0.108434 0 1.004173 0 0 0.121476 0.103172 0 1.009871 0 +H H22 1 0.27725572 0.23609216 0.15249178 1 0 0.097957 0 0.943422 0 0 0.105448 0 1.007415 0 0 0.108441 0 1.004158 0 0 0.121481 0.10318 0 1.009855 0 +H H23 1 0.22274582 0.26390615 0.65249233 1 0 0.097964 0 0.94342 0 0 0.105448 0 1.007427 0 0 0.108441 0 1.004171 0 0 0.121481 0.10318 0 1.00987 0 +C C24 1 0.75524587 0.45669724 0.99106575 1 0 0.11873 0 3.686446 0 0 0.075511 0 3.944268 0 0 0.084027 0 3.96302 0 0 0.049106 0.069574 0 3.932453 0 +C C25 1 0.74475560 0.04330221 0.49106531 1 0 0.118717 0 3.686541 0 0 0.075481 0 3.94437 0 0 0.083997 0 3.963124 0 0 0.049078 0.069537 0 3.932573 0 +C C26 1 0.24475508 0.54330288 0.00893481 1 0 0.118753 0 3.686401 0 0 0.075533 0 3.944247 0 0 0.084046 0 3.962996 0 0 0.049109 0.069601 0 3.932423 0 +C C27 1 0.25524358 0.95669663 0.50893524 1 0 0.118728 0 3.686466 0 0 0.075489 0 3.944312 0 0 0.084005 0 3.963066 0 0 0.049097 0.069549 0 3.932508 0 +C C28 1 0.75949532 0.54157666 0.07309890 1 0 -0.12679 0 3.723918 0 0 -0.109992 0 3.965182 0 0 -0.121748 0 3.987507 0 0 -0.010087 -0.102562 0 3.950432 0 +C C29 1 0.74051210 0.95842604 0.57309869 1 0 -0.126796 0 3.723788 0 0 -0.10998 0 3.96507 0 0 -0.121737 0 3.987395 0 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0.23177708 0.20430824 0.58736495 1 0 0.160926 0 3.65897 0 0 0.122347 0 3.922479 0 0 0.133383 0 3.936139 0 0 0.054542 0.115139 0 3.913165 0 +C C44 1 0.78848810 0.44841744 0.15800401 1 0 0.670946 0 3.899691 0 0 0.612047 0 4.20131 0 0 0.647692 0 4.194225 0 0 0.21222 0.587886 0 4.205269 0 +C C45 1 0.71151634 0.05158168 0.65800465 1 0 0.670942 0 3.899779 0 0 0.612016 0 4.201442 0 0 0.647663 0 4.194354 0 0 0.21218 0.587855 0 4.205403 0 +C C46 1 0.21151430 0.55158267 0.84199588 1 0 0.670898 0 3.899806 0 0 0.611998 0 4.201432 0 0 0.647643 0 4.194344 0 0 0.212186 0.587837 0 4.205393 0 +C C47 1 0.28848283 0.94841715 0.34199524 1 0 0.670902 0 3.899855 0 0 0.612007 0 4.201466 0 0 0.647654 0 4.194379 0 0 0.212226 0.587844 0 4.205426 0 +C C48 1 0.73427344 0.81481834 0.15882141 1 0 0.672043 0 3.89795 0 0 0.615881 0 4.196388 0 0 0.651591 0 4.186084 0 0 0.216024 0.591467 0 4.202597 0 +C C49 1 0.76572781 0.68518026 0.65882190 1 0 0.671922 0 3.898012 0 0 0.615766 0 4.196465 0 0 0.651476 0 4.186164 0 0 0.215991 0.591353 0 4.202677 0 +C C50 1 0.26573073 0.18518305 0.84117915 1 0 0.672015 0 3.898143 0 0 0.615846 0 4.19656 0 0 0.651557 0 4.186256 0 0 0.216048 0.591434 0 4.202772 0 +C C51 1 0.23427136 0.31481857 0.34117865 1 0 0.671958 0 3.898068 0 0 0.615802 0 4.196502 0 0 0.651511 0 4.186201 0 0 0.216019 0.591387 0 4.202714 0 +N N52 1 0.74371184 0.53665621 0.91229850 1 0 -0.35921 0 3.279418 0 0 -0.280995 0 3.558515 0 0 -0.303328 0 3.576928 0 0 -0.331284 -0.2657 0 3.545517 0 +N N53 1 0.75628787 0.96334553 0.41229792 1 0 -0.35915 0 3.279572 0 0 -0.280906 0 3.558644 0 0 -0.303236 0 3.577054 0 0 -0.331227 -0.265606 0 3.54564 0 +N N54 1 0.25628588 0.46334263 0.08770206 1 0 -0.359194 0 3.279521 0 0 -0.281 0 3.558631 0 0 -0.303332 0 3.577042 0 0 -0.331285 -0.265705 0 3.545632 0 +N N55 1 0.24371163 0.03665460 0.58770197 1 0 -0.359164 0 3.279533 0 0 -0.280935 0 3.558608 0 0 -0.303267 0 3.577024 0 0 -0.331248 -0.265639 0 3.545613 0 +O O56 1 0.71226691 0.28827008 0.16120336 1 0 -0.610696 0 1.978549 0 0 -0.544233 0 2.223791 0 0 -0.573546 0 2.213807 0 0 -0.312607 -0.523656 0 2.229903 0 +O O57 1 0.78773089 0.21173165 0.66120380 1 0 -0.610692 0 1.978612 0 0 -0.544219 0 2.223861 0 0 -0.573531 0 2.213878 0 0 -0.312607 -0.523643 0 2.229976 0 +O O58 1 0.28773113 0.71173005 0.83879653 1 0 -0.610674 0 1.978647 0 0 -0.544217 0 2.223895 0 0 -0.573528 0 2.213911 0 0 -0.312593 -0.523643 0 2.230009 0 +O O59 1 0.21226829 0.78826718 0.33879675 1 0 -0.610694 0 1.978658 0 0 -0.544224 0 2.223884 0 0 -0.573537 0 2.2139 0 0 -0.312621 -0.523647 0 2.229998 0 +O O60 1 0.88849673 0.53971836 0.21990590 1 0 -0.672156 0 2.059985 0 0 -0.601809 0 2.303936 0 0 -0.630313 0 2.291703 0 0 -0.319296 -0.581788 0 2.311758 0 +O O61 1 0.61149876 0.96028268 0.71990528 1 0 -0.672143 0 2.060014 0 0 -0.601779 0 2.303968 0 0 -0.630284 0 2.291735 0 0 -0.319247 -0.581748 0 2.311773 0 +O O62 1 0.11150244 0.46028047 0.78009465 1 0 -0.672146 0 2.060013 0 0 -0.601778 0 2.30393 0 0 -0.630284 0 2.291702 0 0 -0.319278 -0.581746 0 2.311727 0 +O O63 1 0.38849751 0.03971617 0.28009461 1 0 -0.672108 0 2.060005 0 0 -0.601748 0 2.303954 0 0 -0.630253 0 2.291722 0 0 -0.319265 -0.581726 0 2.311776 0 +O O64 1 0.87310736 0.94819011 0.17170938 1 0 -0.635341 0 1.999628 0 0 -0.562476 0 2.235397 0 0 -0.592513 0 2.223608 0 0 -0.310147 -0.54129 0 2.242833 0 +O O65 1 0.62689005 0.55181106 0.67170751 1 0 -0.635258 0 1.999618 0 0 -0.56239 0 2.235367 0 0 -0.592424 0 2.223577 0 0 -0.310113 -0.541206 0 2.242805 0 +O O66 1 0.12689600 0.05181387 0.82829117 1 0 -0.635321 0 1.999723 0 0 -0.562463 0 2.235493 0 0 -0.592504 0 2.223709 0 0 -0.310143 -0.541278 0 2.242933 0 +O O67 1 0.37310912 0.44818777 0.32829238 1 0 -0.635291 0 1.999683 0 0 -0.562424 0 2.235429 0 0 -0.592458 0 2.223637 0 0 -0.310128 -0.541238 0 2.242866 0 +O O68 1 0.58856289 0.77044543 0.21087121 1 0 -0.638744 0 2.051301 0 0 -0.575611 0 2.312041 0 0 -0.605818 0 2.300573 0 0 -0.310888 -0.554085 0 2.319035 0 +O O69 1 0.91143317 0.72955175 0.71087274 1 0 -0.638681 0 2.051259 0 0 -0.575575 0 2.312036 0 0 -0.605782 0 2.30057 0 0 -0.3109 -0.554049 0 2.31903 0 +O O70 1 0.41143774 0.22955339 0.78912801 1 0 -0.638748 0 2.051336 0 0 -0.575606 0 2.312059 0 0 -0.605811 0 2.300588 0 0 -0.310931 -0.554081 0 2.319055 0 +O O71 1 0.08856633 0.27044838 0.28912714 1 0 -0.638688 0 2.051277 0 0 -0.575581 0 2.312052 0 0 -0.605787 0 2.300586 0 0 -0.310908 -0.554053 0 2.319046 0 +O O72 1 0.76896992 0.13131134 0.86549699 1 0 -0.834298 0 1.863467 0 0 -0.775758 0 2.048503 0 0 -0.799524 0 2.017051 0 0 -0.58917 -0.7587 0 2.070154 0 +O O73 1 0.73103134 0.36868847 0.36549783 1 0 -0.834281 0 1.86348 0 0 -0.775734 0 2.048496 0 0 -0.799497 0 2.017041 0 0 -0.58913 -0.758675 0 2.070145 0 +O O74 1 0.23102958 0.86868878 0.13450289 1 0 -0.834332 0 1.863423 0 0 -0.775774 0 2.048461 0 0 -0.799544 0 2.017004 0 0 -0.58916 -0.758715 0 2.070112 0 +O O75 1 0.26896783 0.63131036 0.63450205 1 0 -0.834268 0 1.863506 0 0 -0.775715 0 2.04852 0 0 -0.799482 0 2.017069 0 0 -0.589148 -0.758656 0 2.070168 0 diff --git a/qmof_database/relaxed_structures/qmof-c9cfc46.cif b/qmof_database/relaxed_structures/qmof-c9cfc46.cif new file mode 100644 index 0000000000000000000000000000000000000000..b02d03d685e8156041bdefd3813014d284db6a97 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-c9cfc46.cif @@ -0,0 +1,148 @@ +# generated using pymatgen +data_V2H8C12N2O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.48851822 +_cell_length_b 9.75650474 +_cell_length_c 19.81462661 +_cell_angle_alpha 100.14804127 +_cell_angle_beta 89.98431168 +_cell_angle_gamma 89.95031929 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural V2H8C12N2O5 +_chemical_formula_sum 'V8 H32 C48 N8 O20' +_cell_volume 1234.74585828 +_cell_formula_units_Z 4 +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 + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +V V0 1 0.24959447 0.56146966 0.84364644 1 0 1.523299 1.952329 0 3.327131 0 +V V1 1 0.75040611 0.43852952 0.15635214 1 0 1.523306 1.952319 0 3.327223 0 +V V2 1 0.75026860 0.45608773 0.62950007 1 0 1.525796 1.956069 0 3.317411 0 +V V3 1 0.24973352 0.54391248 0.37050062 1 0 1.525809 1.956086 0 3.317391 0 +V V4 1 0.74967236 0.63094002 0.80214258 1 0 1.473014 2.027182 0 3.408774 0 +V V5 1 0.25032668 0.36905915 0.19785751 1 0 1.473042 2.027209 0 3.408702 0 +V V6 1 0.25011436 0.39610201 0.67562903 1 0 1.472783 2.02089 0 3.399346 0 +V V7 1 0.74988776 0.60389821 0.32436964 1 0 1.472766 2.020822 0 3.399306 0 +H H8 1 0.24940031 0.47554569 0.98813581 1 0 0.123585 0.095652 0 0.99862 0 +H H9 1 0.75060335 0.52445349 0.01186327 1 0 0.123581 0.095635 0 0.998654 0 +H H10 1 0.24941467 0.58683543 0.11175571 1 0 0.114246 0.126955 0 1.024469 0 +H H11 1 0.75059054 0.41316166 0.88824369 1 0 0.114259 0.12697 0 1.024446 0 +H H12 1 0.24987209 0.84930558 0.14217531 1 0 0.113345 0.111756 0 1.005411 0 +H H13 1 0.75013004 0.15069151 0.85782409 1 0 0.113338 0.111737 0 1.005385 0 +H H14 1 0.25063132 0.20649630 0.87483003 1 0 0.107114 0.133385 0 1.03962 0 +H H15 1 0.74937234 0.79350286 0.12517107 1 0 0.107111 0.133407 0 1.0396 0 +H H16 1 0.25028637 0.06616856 0.75777223 1 0 0.106135 0.129741 0 1.028355 0 +H H17 1 0.74972191 0.93383164 0.24222946 1 0 0.106112 0.129713 0 1.028374 0 +H H18 1 0.24954446 0.80216160 0.74386688 1 0 0.123391 0.08746 0 1.000455 0 +H H19 1 0.75046382 0.19783862 0.25613279 1 0 0.123382 0.087497 0 1.000425 0 +H H20 1 0.25020631 0.08030002 0.10115185 1 0 0.106813 0.12178 0 1.029863 0 +H H21 1 0.74979428 0.91969603 0.89884745 1 0 0.106802 0.121763 0 1.029848 0 +H H22 1 0.25056192 0.20994613 0.00439944 1 0 0.11126 0.119952 0 0.976349 0 +H H23 1 0.74943712 0.79005302 0.99560166 1 0 0.111243 0.119909 0 0.976295 0 +H H24 1 0.75074041 0.26344322 0.75306675 1 0 0.125297 0.08854 0 0.985165 0 +H H25 1 0.24925708 0.73655908 0.24693311 1 0 0.125308 0.088556 0 0.985165 0 +H H26 1 0.75083649 0.00580929 0.76171424 1 0 0.10245 0.120103 0 1.039339 0 +H H27 1 0.24915638 0.99419300 0.23828613 1 0 0.102472 0.120129 0 1.039342 0 +H H28 1 0.75051155 0.83001711 0.65529971 1 0 0.114036 0.126638 0 1.004306 0 +H H29 1 0.24948285 0.16998517 0.34470066 1 0 0.114029 0.126628 0 1.004314 0 +H H30 1 0.74917807 0.06963232 0.35298096 1 0 0.112942 0.115148 0 0.998263 0 +H H31 1 0.25081942 0.93036997 0.64701941 1 0 0.112938 0.115126 0 0.998211 0 +H H32 1 0.74887147 0.33079153 0.35971007 1 0 0.113731 0.107114 0 1.036233 0 +H H33 1 0.25112448 0.66920973 0.64028970 1 0 0.11375 0.10717 0 1.036155 0 +H H34 1 0.74955901 0.48428098 0.47412620 1 0 0.128794 0.108357 0 0.988966 0 +H H35 1 0.25043849 0.51571922 0.52587398 1 0 0.128791 0.108359 0 0.98896 0 +H H36 1 0.75031646 0.77917534 0.52555234 1 0 0.109926 0.132554 0 0.987031 0 +H H37 1 0.24968103 0.22082591 0.47444794 1 0 0.109902 0.132549 0 0.987011 0 +H H38 1 0.74986891 0.86911567 0.41491298 1 0 0.104956 0.110146 0 1.046543 0 +H H39 1 0.25012859 0.13088454 0.58508670 1 0 0.104951 0.110156 0 1.046559 0 +C C40 1 0.24951558 0.58844496 0.00357332 1 0 0.063295 0.117239 0 3.915555 0 +C C41 1 0.75048500 0.41155421 0.99642627 1 0 0.063325 0.117297 0 3.915382 0 +C C42 1 0.24956745 0.65243988 0.07276336 1 0 -0.070142 -0.095799 0 3.920889 0 +C C43 1 0.75043622 0.34755617 0.92723595 1 0 -0.070185 -0.095822 0 3.920901 0 +C C44 1 0.24979343 0.79620405 0.08899696 1 0 -0.055451 -0.064759 0 3.90109 0 +C C45 1 0.75020869 0.20379407 0.91100304 1 0 -0.055422 -0.064717 0 3.901133 0 +C C46 1 0.24992305 0.87592171 0.03608993 1 0 -0.000149 0.039314 0 4.019271 0 +C C47 1 0.75007908 0.12407745 0.96391117 1 0 -0.00013 0.039312 0 4.019275 0 +C C48 1 0.24986122 0.80237737 0.96764723 1 0 0.122917 0.135896 0 3.97657 0 +C C49 1 0.75013319 0.19762179 0.03235387 1 0 0.122901 0.13591 0 3.976531 0 +C C50 1 0.24992488 0.87731217 0.91159209 1 0 0.121025 0.131393 0 3.990648 0 +C C51 1 0.75007416 0.12268594 0.08840892 1 0 0.121091 0.13142 0 3.990682 0 +C C52 1 0.25021859 0.02486404 0.92492865 1 0 -0.001441 0.04084 0 4.015487 0 +C C53 1 0.74978045 0.97513304 0.07507125 1 0 -0.001412 0.040877 0 4.015536 0 +C C54 1 0.25036007 0.09289338 0.86764773 1 0 -0.065499 -0.079963 0 3.88692 0 +C C55 1 0.74964205 0.90710578 0.13235336 1 0 -0.065493 -0.079986 0 3.886948 0 +C C56 1 0.25018514 0.01433128 0.80229630 1 0 -0.077853 -0.118609 0 3.92721 0 +C C57 1 0.74982315 0.98566790 0.19770329 1 0 -0.077837 -0.118566 0 3.9273 0 +C C58 1 0.24979241 0.86809385 0.79435290 1 0 0.069414 0.134777 0 3.927148 0 +C C59 1 0.75021279 0.13190532 0.20564719 1 0 0.069398 0.134687 0 3.927163 0 +C C60 1 0.25015546 0.02504320 0.04818612 1 0 -0.081366 -0.121283 0 3.967669 0 +C C61 1 0.74984513 0.97495494 0.95181337 1 0 -0.081346 -0.121217 0 3.967603 0 +C C62 1 0.25034598 0.09631035 0.99465525 1 0 -0.079779 -0.115106 0 3.975462 0 +C C63 1 0.74965152 0.90369089 0.00534553 1 0 -0.079793 -0.115103 0 3.975529 0 +C C64 1 0.75056259 0.18211227 0.70754229 1 0 0.067795 0.132224 0 3.942026 0 +C C65 1 0.24943336 0.81788898 0.29245748 1 0 0.067739 0.132174 0 3.942003 0 +C C66 1 0.75063127 0.03992808 0.71229746 1 0 -0.082632 -0.127604 0 3.954634 0 +C C67 1 0.24936160 0.96007422 0.28770240 1 0 -0.082539 -0.12752 0 3.954444 0 +C C68 1 0.75044309 0.94096150 0.65304217 1 0 -0.0592 -0.065502 0 3.890337 0 +C C69 1 0.24954823 0.05904183 0.34695829 1 0 -0.059268 -0.065578 0 3.890218 0 +C C70 1 0.75019207 0.98474223 0.58879812 1 0 0.000855 0.045206 0 3.999434 0 +C C71 1 0.24980696 0.01525798 0.41120206 1 0 0.000861 0.045204 0 3.99933 0 +C C72 1 0.75011380 0.13036766 0.58926973 1 0 0.122203 0.133349 0 3.984973 0 +C C73 1 0.24988369 0.86963256 0.41072995 1 0 0.122217 0.13339 0 3.984923 0 +C C74 1 0.74988047 0.18143374 0.52579626 1 0 0.122071 0.133626 0 3.975449 0 +C C75 1 0.25011856 0.81856857 0.47420310 1 0 0.122089 0.133618 0 3.975413 0 +C C76 1 0.74971415 0.08588032 0.46306601 1 0 0.001399 0.044436 0 4.021313 0 +C C77 1 0.25028335 0.91411989 0.53693417 1 0 0.00137 0.044456 0 4.02134 0 +C C78 1 0.74934850 0.14117601 0.40189499 1 0 -0.058711 -0.07141 0 3.915937 0 +C C79 1 0.25064591 0.85882524 0.59810529 1 0 -0.058702 -0.071381 0 3.915915 0 +C C80 1 0.74924554 0.28370353 0.40548358 1 0 -0.069615 -0.100276 0 3.93984 0 +C C81 1 0.25075041 0.71629876 0.59451679 1 0 -0.069636 -0.100341 0 3.939721 0 +C C82 1 0.74957551 0.37149844 0.46980787 1 0 0.075086 0.145205 0 3.863381 0 +C C83 1 0.25042198 0.62850281 0.53019240 1 0 0.075083 0.145227 0 3.863309 0 +C C84 1 0.75013549 0.89067540 0.52459850 1 0 -0.078999 -0.110935 0 3.952623 0 +C C85 1 0.24986663 0.10932689 0.47540186 1 0 -0.078972 -0.110898 0 3.952485 0 +C C86 1 0.74989901 0.93969554 0.46410601 1 0 -0.083276 -0.12092 0 3.970563 0 +C C87 1 0.25010003 0.06030363 0.53589409 1 0 -0.08326 -0.120931 0 3.970524 0 +N N88 1 0.24967390 0.66127481 0.95255277 1 0 -0.353075 -0.308491 0 3.531255 0 +N N89 1 0.75032669 0.33872332 0.04744723 1 0 -0.353134 -0.308615 0 3.531147 0 +N N90 1 0.24969732 0.80156730 0.84744515 1 0 -0.337797 -0.32942 0 3.535411 0 +N N91 1 0.75030480 0.19843187 0.15255494 1 0 -0.3378 -0.329378 0 3.535439 0 +N N92 1 0.75030431 0.22595297 0.64774481 1 0 -0.338351 -0.332972 0 3.549824 0 +N N93 1 0.24969780 0.77404829 0.35225497 1 0 -0.338346 -0.332975 0 3.549803 0 +N N94 1 0.74989234 0.32154532 0.52828172 1 0 -0.353537 -0.309639 0 3.510712 0 +N N95 1 0.25011131 0.67845698 0.47171814 1 0 -0.353555 -0.309721 0 3.510726 0 +O O96 1 0.53362461 0.59641928 0.84923787 1 0 -0.676897 -0.952764 0 1.916842 0 +O O97 1 0.46637752 0.40357780 0.15076203 1 0 -0.676913 -0.952754 0 1.916861 0 +O O98 1 0.24962073 0.52746410 0.75046028 1 0 -0.670313 -0.966031 0 1.951702 0 +O O99 1 0.75038139 0.47253508 0.24953829 1 0 -0.670323 -0.966035 0 1.951652 0 +O O100 1 0.75020456 0.51729226 0.72195561 1 0 -0.674529 -0.97592 0 1.959682 0 +O O101 1 0.24979448 0.48270587 0.27804439 1 0 -0.674521 -0.975926 0 1.959663 0 +O O102 1 0.46660101 0.41992386 0.62660030 1 0 -0.67264 -0.942545 0 1.923499 0 +O O103 1 0.53340265 0.58007636 0.37339837 1 0 -0.672647 -0.94251 0 1.923511 0 +O O104 1 0.24982415 0.41262089 0.86865343 1 0 -0.550467 -0.656994 0 1.5713 0 +O O105 1 0.75017489 0.58738037 0.13134635 1 0 -0.550471 -0.65699 0 1.571333 0 +O O106 1 0.74936954 0.79281643 0.79152171 1 0 -0.594723 -0.757756 0 1.507097 0 +O O107 1 0.25062796 0.20718274 0.20847788 1 0 -0.594732 -0.757749 0 1.507118 0 +O O108 1 0.96565990 0.59663310 0.84937148 1 0 -0.676543 -0.952218 0 1.916976 0 +O O109 1 0.03433760 0.40336504 0.15062751 1 0 -0.676571 -0.952267 0 1.916946 0 +O O110 1 0.25045717 0.24199766 0.69663822 1 0 -0.59346 -0.75366 0 1.491459 0 +O O111 1 0.74954495 0.75800256 0.30336146 1 0 -0.593444 -0.753621 0 1.49145 0 +O O112 1 0.75009177 0.59229725 0.59341447 1 0 -0.549914 -0.652248 0 1.530623 0 +O O113 1 0.24990881 0.40770295 0.40658571 1 0 -0.549898 -0.652213 0 1.530614 0 +O O114 1 0.03380452 0.41964629 0.62644098 1 0 -0.672612 -0.942458 0 1.9235 0 +O O115 1 0.96619914 0.58035497 0.37355879 1 0 -0.67262 -0.942473 0 1.923458 0 diff --git a/qmof_database/relaxed_structures/qmof-d29bd71.cif b/qmof_database/relaxed_structures/qmof-d29bd71.cif new file mode 100644 index 0000000000000000000000000000000000000000..86927e1f84ed9f004029aa0f30394ea01b98f5eb --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-d29bd71.cif @@ -0,0 +1,115 @@ +# generated using pymatgen +data_CuH15C13SN2ClO3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.62855021 +_cell_length_b 10.19242072 +_cell_length_c 11.18800157 +_cell_angle_alpha 76.20642229 +_cell_angle_beta 86.51638138 +_cell_angle_gamma 76.90726215 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH15C13SN2ClO3 +_chemical_formula_sum 'Cu2 H30 C26 S2 N4 Cl2 O6' +_cell_volume 822.83562500 +_cell_formula_units_Z 2 +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 + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cu Cu0 1 0.86114768 0.88431042 0.04731568 1 0.849939 -0.706735 1.939106 -0.49 0.834915 -0.802721 2.354662 -0.621 0.928095 -0.881502 2.276302 -0.709 0.741779 0.777714 -0.742476 2.409442 -0.561 +Cu Cu1 1 0.13884194 0.11569187 0.95268376 1 0.849781 0.706718 1.938995 0.49 0.834775 0.802723 2.354507 0.621 0.927895 0.881492 2.276196 0.709 0.741717 0.777535 0.742458 2.409321 0.561 +H H2 1 0.17508223 0.89564757 0.21420217 1 0.366515 0.000556 0.910235 0.0 0.345317 0.000612 0.979874 0.0 0.354978 0.000341 0.96976 0.0 0.290822 0.33866 0.000855 0.986698 0.0 +H H3 1 0.82491225 0.10435166 0.78579681 1 0.366531 -0.000555 0.91023 0.0 0.345334 -0.000612 0.979854 0.0 0.354994 -0.000341 0.969745 0.0 0.290834 0.33868 -0.000854 0.986675 0.0 +H H4 1 0.18955210 0.87026167 0.51658656 1 0.114813 -0.000785 0.948236 -0.001 0.122518 -0.000325 1.010889 0.0 0.125595 -0.000189 1.008195 0.0 0.106463 0.120022 -0.000488 1.013647 -0.001 +H H5 1 0.81047139 0.12974627 0.48341618 1 0.114839 0.000785 0.948243 0.001 0.122558 0.000325 1.010873 0.0 0.125639 0.000189 1.008172 0.0 0.106468 0.120066 0.000488 1.013631 0.001 +H H6 1 0.03983940 0.45844195 0.17403262 1 0.074663 0.000333 0.9495 0.0 0.091201 9.3e-05 1.011122 0.0 0.090824 8.7e-05 1.013696 0.0 0.087837 0.091504 9e-05 1.009414 0.0 +H H7 1 0.96016510 0.54155012 0.82596567 1 0.074657 -0.000333 0.949481 0.0 0.091198 -9.3e-05 1.011115 0.0 0.090821 -8.7e-05 1.013688 0.0 0.087862 0.091514 -9e-05 1.009395 0.0 +H H8 1 0.26633880 0.45452784 0.20118620 1 0.074061 4.3e-05 0.945385 0.0 0.089404 -5.6e-05 1.008917 0.0 0.08987 -5e-06 1.009376 0.0 0.088288 0.088864 -0.00011 1.008722 0.0 +H H9 1 0.73366356 0.54547149 0.79881415 1 0.074062 -4.2e-05 0.945273 0.0 0.089407 5.5e-05 1.008824 0.0 0.089873 5e-06 1.009282 0.0 0.088287 0.088872 0.000109 1.008633 0.0 +H H10 1 0.34904364 0.55007022 0.84240935 1 0.101155 -0.00038 0.975893 -0.001 0.106073 -0.000202 1.052059 0.0 0.109026 -0.000111 1.049424 0.0 0.092871 0.104193 -0.000283 1.053193 0.0 +H H11 1 0.65094461 0.44992789 0.15759019 1 0.101134 0.000381 0.975867 0.001 0.106016 0.000201 1.05206 0.0 0.108969 0.000111 1.049428 0.0 0.092867 0.104137 0.000283 1.053181 0.0 +H H12 1 0.25097325 0.57197865 0.02981074 1 0.069321 -0.008973 0.95111 -0.011 0.079368 -0.005585 1.020242 -0.007 0.079092 -0.003818 1.016833 -0.005 0.114322 0.079806 -0.006835 1.021329 -0.008 +H H13 1 0.74901731 0.42802052 0.97018845 1 0.069332 0.008973 0.95109 0.011 0.07939 0.005585 1.0202 0.007 0.079115 0.003818 1.016792 0.005 0.114352 0.079837 0.006835 1.021289 0.008 +H H14 1 0.98272007 0.01214574 0.64328758 1 0.121077 0.000645 0.974588 0.001 0.129419 0.000139 1.036062 0.0 0.133411 0.000103 1.033611 0.0 0.10678 0.12652 0.000157 1.038029 0.0 +H H15 1 0.01729750 0.98786419 0.35671232 1 0.121045 -0.000646 0.974701 -0.001 0.129444 -0.00014 1.036101 0.0 0.133436 -0.000103 1.033649 0.0 0.106814 0.126546 -0.000157 1.038062 0.0 +H H16 1 0.28328506 0.61464896 0.35086459 1 0.042319 1.2e-05 0.99067 0.0 0.052677 -0.000111 1.066879 0.0 0.052227 -8.8e-05 1.067598 0.0 0.083653 0.053527 -7.7e-05 1.065524 0.0 +H H17 1 0.71671744 0.38534515 0.64912977 1 0.04226 -1.2e-05 0.99069 0.0 0.052625 0.00011 1.066909 0.0 0.052171 8.8e-05 1.067623 0.0 0.08364 0.053477 7.7e-05 1.065557 0.0 +H H18 1 0.35201652 0.67253309 0.19628413 1 0.035627 -1.1e-05 0.974655 0.0 0.043265 -3.3e-05 1.053943 0.0 0.04294 -2.2e-05 1.054027 0.0 0.079869 0.04321 -2.4e-05 1.054223 0.0 +H H19 1 0.64797909 0.32746196 0.80370858 1 0.035515 1.2e-05 0.974641 0.0 0.043223 3.3e-05 1.053874 0.0 0.042897 2.2e-05 1.053944 0.0 0.079867 0.043174 2.4e-05 1.054157 0.0 +H H20 1 0.19867582 0.42828968 0.42876171 1 0.079464 9.1e-05 0.994963 0.0 0.093423 3e-05 1.073214 0.0 0.094857 2e-05 1.072983 0.0 0.073414 0.092397 3.1e-05 1.073317 0.0 +H H21 1 0.80132230 0.57171064 0.57123864 1 0.079478 -9.3e-05 0.994958 0.0 0.093431 -3.1e-05 1.07322 0.0 0.094863 -2e-05 1.072991 0.0 0.07341 0.092405 -3.1e-05 1.07332 0.0 +H H22 1 0.15555787 0.29296503 0.36883036 1 0.108133 -0.000374 0.936091 0.0 0.133214 -0.000172 0.987846 0.0 0.133982 -0.000106 0.989095 0.0 0.090325 0.13267 -0.000233 0.987046 0.0 +H H23 1 0.84444646 0.70703226 0.63117213 1 0.108151 0.000374 0.936123 0.0 0.133247 0.000172 0.987848 0.0 0.134016 0.000106 0.989096 0.0 0.090338 0.132701 0.000234 0.987042 0.0 +H H24 1 0.97357848 0.42190112 0.40088146 1 0.084679 5.9e-05 0.981616 0.0 0.102094 5e-06 1.053369 0.0 0.102604 4e-06 1.054845 0.0 0.078057 0.101567 1.2e-05 1.052732 0.0 +H H25 1 0.02642023 0.57809711 0.59911664 1 0.084724 -6e-05 0.981609 0.0 0.102156 -5e-06 1.053342 0.0 0.10267 -4e-06 1.05481 0.0 0.078051 0.101628 -1.2e-05 1.052705 0.0 +H H26 1 0.80743813 0.62530944 0.27219576 1 0.056437 0.00011 0.941973 0.0 0.066003 0.000116 1.015515 0.0 0.066254 0.000119 1.015246 0.0 0.097156 0.065371 9.8e-05 1.01652 0.0 +H H27 1 0.19255863 0.37468670 0.72780558 1 0.056395 -0.00011 0.941868 0.0 0.065962 -0.000116 1.015437 0.0 0.066216 -0.00012 1.015164 0.0 0.097132 0.065332 -9.8e-05 1.016442 0.0 +H H28 1 0.92938010 0.66943591 0.38403787 1 0.075576 -0.00186 0.927587 -0.002 0.096972 -0.001659 0.980063 -0.002 0.097055 -0.001086 0.980064 -0.001 0.109895 0.096939 -0.002099 0.979993 -0.003 +H H29 1 0.07061950 0.33055506 0.61596180 1 0.075576 0.00186 0.927501 0.002 0.096993 0.001658 0.979975 0.002 0.097047 0.001086 0.98002 0.001 0.109884 0.096963 0.002099 0.979903 0.003 +H H30 1 0.69679793 0.85153757 0.25604010 1 0.392823 0.000285 0.802654 0.001 0.388718 -0.000286 0.839815 0.0 0.396556 -5.8e-05 0.833233 0.0 0.347266 0.383028 -0.000501 0.845038 0.0 +H H31 1 0.30319993 0.14845965 0.74396721 1 0.392833 -0.000285 0.802666 -0.001 0.388668 0.000286 0.839894 0.0 0.396503 5.9e-05 0.833323 0.0 0.347269 0.382983 0.000501 0.845099 0.0 +C C32 1 0.17716423 0.83252535 0.61582913 1 -0.088168 0.011151 3.75524 0.01 -0.111155 0.001205 4.007895 0.001 -0.107825 0.001488 4.026447 0.001 -0.088545 -0.114435 0.000997 3.996744 0.0 +C C33 1 0.82284581 0.16747930 0.38417501 1 -0.088221 -0.01117 3.754971 -0.01 -0.111241 -0.001207 4.007639 -0.001 -0.107911 -0.001489 4.026184 -0.001 -0.088597 -0.114518 -0.000998 3.9965 0.0 +C C34 1 0.12764721 0.48648284 0.23375160 1 -0.139705 -0.006001 3.66423 -0.006 -0.172039 -0.003271 3.907232 -0.003 -0.174594 -0.002342 3.924144 -0.003 -0.162832 -0.170201 -0.003909 3.895822 -0.004 +C C35 1 0.87235805 0.51351548 0.76624705 1 -0.139618 0.006 3.664037 0.006 -0.171998 0.003271 3.907142 0.003 -0.174551 0.002341 3.92405 0.003 -0.16284 -0.1702 0.003911 3.895777 0.004 +C C36 1 0.26764117 0.65090604 0.79821759 1 -0.144424 0.010152 3.755158 0.01 -0.177708 0.001645 4.011311 0.002 -0.175361 0.00172 4.03335 0.002 -0.095259 -0.17874 0.001411 3.996322 0.002 +C C37 1 0.73235338 0.34909320 0.20178585 1 -0.144393 -0.010167 3.755038 -0.01 -0.177675 -0.001643 4.011228 -0.002 -0.17533 -0.001719 4.033263 -0.002 -0.095283 -0.178701 -0.001411 3.996238 -0.002 +C C38 1 0.27991334 0.70213295 0.67306605 1 0.107034 -0.01196 3.832064 -0.012 0.11541 -0.000356 4.103262 -0.001 0.113386 -0.000334 4.127021 -0.001 -0.006674 0.116693 -0.000261 4.087671 0.0 +C C39 1 0.72009200 0.29786954 0.32693344 1 0.107108 0.011976 3.831894 0.012 0.115544 0.000358 4.103002 0.001 0.113529 0.000334 4.126749 0.001 -0.006588 0.11681 0.000261 4.087435 0.0 +C C40 1 0.04173373 0.86087588 0.81459576 1 0.356826 0.005548 3.790007 0.01 0.343386 -0.001058 4.056838 0.002 0.365525 0.000178 4.074037 0.002 0.09689 0.328134 -0.00232 4.04606 0.001 +C C41 1 0.95827003 0.13912763 0.18540627 1 0.357013 -0.005554 3.790031 -0.011 0.343565 0.001063 4.056882 -0.002 0.365704 -0.000177 4.074077 -0.002 0.096975 0.328318 0.00232 4.046098 -0.001 +C C42 1 0.14855410 0.72825679 0.87112199 1 -0.090006 -0.01585 3.791677 -0.018 -0.074828 -0.004767 4.033624 -0.007 -0.09259 -0.003046 4.063654 -0.005 -0.032279 -0.063033 -0.006153 4.01353 -0.008 +C C43 1 0.85144464 0.27174146 0.12887789 1 -0.090006 0.015868 3.791594 0.018 -0.074798 0.004762 4.033524 0.007 -0.092558 0.003044 4.063551 0.005 -0.032229 -0.063008 0.006155 4.013438 0.008 +C C44 1 0.07908095 0.64594179 0.21615509 1 0.164331 -0.005823 3.53885 -0.004 0.176437 -0.005066 3.77744 -0.004 0.179098 -0.00335 3.796536 -0.003 0.065173 0.175217 -0.006233 3.764159 -0.006 +C C45 1 0.92091480 0.35405329 0.78384565 1 0.164232 0.005826 3.538917 0.004 0.176353 0.005069 3.777545 0.004 0.179011 0.003351 3.796636 0.003 0.065194 0.175136 0.006234 3.764278 0.006 +C C46 1 0.14991759 0.66870159 0.00079255 1 0.175745 0.02136 3.69673 0.022 0.134764 0.005318 3.958672 0.007 0.158073 0.006412 3.970142 0.008 0.075255 0.119378 0.004107 3.951215 0.006 +C C47 1 0.85007690 0.33129764 0.99920733 1 0.175664 -0.021372 3.696583 -0.022 0.134676 -0.005315 3.958558 -0.007 0.157987 -0.006411 3.970026 -0.008 0.075175 0.119275 -0.004108 3.951104 -0.006 +C C48 1 0.55233631 0.14420552 0.01854742 1 0.329845 0.006255 4.007682 0.003 0.331526 -0.001018 4.300833 -0.004 0.35899 0.000176 4.312036 -0.003 0.155848 0.31317 -0.001836 4.292396 -0.005 +C C49 1 0.44763339 0.85581940 0.98145334 1 0.329984 -0.006248 4.008483 -0.003 0.331665 0.001011 4.301559 0.004 0.359121 -0.000181 4.312751 0.003 0.155809 0.31331 0.001827 4.293151 0.005 +C C50 1 0.06074987 0.90979668 0.68548041 1 -0.168109 -0.023638 3.685629 -0.024 -0.190911 -0.008151 3.940173 -0.01 -0.200185 -0.005655 3.958953 -0.007 -0.102519 -0.184632 -0.009909 3.928256 -0.012 +C C51 1 0.93926302 0.09020694 0.31451935 1 -0.16817 0.023659 3.685675 0.024 -0.191039 0.00815 3.940252 0.01 -0.20031 0.005657 3.95903 0.007 -0.102568 -0.18476 0.009911 3.928334 0.012 +C C52 1 0.24100583 0.68811773 0.26332174 1 0.065831 -0.000627 3.66773 -0.001 0.006763 -0.000227 3.933552 0.0 0.013337 -0.00027 3.941029 0.0 -0.085723 0.002218 -0.000144 3.927895 0.0 +C C53 1 0.75899346 0.31187842 0.73667411 1 0.065974 0.000624 3.66746 0.001 0.006833 0.000231 3.933382 0.0 0.013431 0.00027 3.940828 0.0 -0.085757 0.002278 0.000144 3.927736 0.0 +C C54 1 0.11231438 0.40400129 0.36582164 1 -0.284391 -0.001044 3.718396 -0.001 -0.360059 -0.000597 3.965398 0.0 -0.362785 -0.000414 3.97782 0.0 -0.252248 -0.358027 -0.00079 3.957015 -0.001 +C C55 1 0.88769119 0.59599600 0.63417722 1 -0.284485 0.001052 3.718508 0.001 -0.360171 0.000599 3.965501 0.0 -0.362902 0.000415 3.977932 0.0 -0.252249 -0.358128 0.000791 3.957121 0.001 +C C56 1 0.90313421 0.68674091 0.28551021 1 0.074562 0.000868 3.559972 0.002 0.010263 -0.001239 3.822664 0.0 0.01908 -0.000761 3.826837 0.0 -0.068198 0.004387 -0.001687 3.820138 0.0 +C C57 1 0.09685894 0.31325415 0.71449155 1 0.074671 -0.000866 3.559744 -0.002 0.010336 0.001239 3.822468 0.0 0.019158 0.000761 3.82667 0.0 -0.068126 0.004461 0.001688 3.81994 0.0 +S S58 1 0.38430549 0.27683244 0.99245814 1 -0.374244 -0.0139 2.059395 -0.012 -0.371364 -0.001301 2.369074 0.0 -0.387487 -0.000153 2.356545 0.001 -0.161545 -0.3586 -0.003007 2.375245 -0.002 +S S59 1 0.61569597 0.72317830 0.00753703 1 -0.374493 0.013893 2.058674 0.012 -0.371603 0.001293 2.368321 0.0 -0.387751 0.00015 2.355795 -0.001 -0.161611 -0.358826 0.002998 2.374501 0.002 +N N60 1 0.04788755 0.71760139 0.08424010 1 -0.373502 -0.109496 3.221106 -0.13 -0.334466 -0.066966 3.534481 -0.086 -0.37379 -0.054568 3.554678 -0.074 -0.376815 -0.3117 -0.072518 3.523984 -0.09 +N N61 1 0.95210688 0.28239782 0.91575621 1 -0.373355 0.109523 3.221062 0.13 -0.334357 0.066974 3.534483 0.086 -0.373668 0.054579 3.554673 0.074 -0.376791 -0.311557 0.072533 3.523953 0.09 +N N62 1 0.67600696 0.04819186 0.03858752 1 -0.544132 -0.045484 3.05717 -0.051 -0.520796 -0.031432 3.366339 -0.036 -0.551361 -0.028968 3.366712 -0.035 -0.435291 -0.5012 -0.032391 3.367009 -0.036 +N N63 1 0.32400852 0.95179936 0.96142114 1 -0.543939 0.045437 3.058552 0.051 -0.520605 0.031424 3.367682 0.036 -0.551117 0.028961 3.367981 0.035 -0.435108 -0.501008 0.032384 3.36837 0.036 +Cl Cl64 1 0.42057628 0.60455711 0.58316565 1 -0.101609 -0.002262 1.423473 -0.002 -0.082197 -0.000317 1.67082 0.0 -0.0863 -0.000177 1.665217 0.0 0.005736 -0.079369 -0.000334 1.67459 0.0 +Cl Cl65 1 0.57942285 0.39544427 0.41683531 1 -0.101608 0.002265 1.423367 0.002 -0.082212 0.000316 1.670678 0.0 -0.086319 0.000176 1.665071 0.0 0.005741 -0.079381 0.000334 1.674455 0.0 +O O66 1 0.82565435 0.83227841 0.23819599 1 -0.507648 -0.041454 2.209347 -0.052 -0.454921 -0.042627 2.449504 -0.059 -0.481295 -0.035524 2.43773 -0.052 -0.379376 -0.437927 -0.046323 2.459255 -0.061 +O O67 1 0.17434080 0.16771875 0.76180610 1 -0.507711 0.041459 2.209442 0.052 -0.454895 0.042632 2.449658 0.059 -0.48126 0.035529 2.437875 0.052 -0.379397 -0.4379 0.046329 2.459409 0.061 +O O68 1 0.93109378 0.94092311 0.87591374 1 -0.567529 -0.121273 2.173029 -0.155 -0.551374 -0.077872 2.476832 -0.112 -0.603785 -0.057896 2.477208 -0.088 -0.319668 -0.518682 -0.089026 2.478827 -0.123 +O O69 1 0.06890807 0.05908248 0.12408972 1 -0.567544 0.121287 2.172891 0.155 -0.551396 0.077878 2.476688 0.112 -0.603811 0.057901 2.477082 0.088 -0.319706 -0.518692 0.089042 2.478665 0.123 +O O70 1 0.21083588 0.82048917 0.28872719 1 -0.537343 0.002766 2.072562 0.004 -0.491349 0.001457 2.293635 0.002 -0.507524 0.000751 2.282509 0.001 -0.420776 -0.478694 0.002328 2.300648 0.003 +O O71 1 0.78916740 0.17950705 0.71127203 1 -0.537379 -0.002765 2.072431 -0.004 -0.491369 -0.001459 2.293546 -0.002 -0.507549 -0.000751 2.282409 -0.001 -0.420789 -0.478707 -0.002327 2.300563 -0.003 diff --git a/qmof_database/relaxed_structures/qmof-d6c04d9.cif b/qmof_database/relaxed_structures/qmof-d6c04d9.cif new file mode 100644 index 0000000000000000000000000000000000000000..541902103cb2908c9148b579f7fcbf395c9d8575 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-d6c04d9.cif @@ -0,0 +1,99 @@ +# generated using pymatgen +data_KLuH8(CO3)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.76276023 +_cell_length_b 9.14083596 +_cell_length_c 9.14082739 +_cell_angle_alpha 76.71754377 +_cell_angle_beta 61.35949366 +_cell_angle_gamma 61.35899793 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural KLuH8(CO3)4 +_chemical_formula_sum 'K2 Lu2 H16 C8 O24' +_cell_volume 563.95883940 +_cell_formula_units_Z 2 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +K K0 1 0.12497194 0.75002319 0.75001074 1 0 0.920441 0 0.46476 0 0 0.86666 0 0.649881 0 0 0.882859 0 0.624736 0 0 0.777555 0.854116 0 0.668456 0 +K K1 1 0.87502852 0.24997713 0.24998910 1 0 0.920427 0 0.464752 0 0 0.866646 0 0.649863 0 0 0.882859 0 0.624714 0 0 0.777527 0.854109 0 0.668438 0 +Lu Lu2 1 0.62503939 0.75001476 0.75001426 1 0 1.748047 0 2.327224 0 0 1.574076 0 2.805465 0 0 1.634338 0 2.757611 0 0 1.325004 1.531792 0 2.837926 0 +Lu Lu3 1 0.37500548 0.25001005 0.25000925 1 0 1.748016 0 2.327092 0 0 1.574032 0 2.805377 0 0 1.634365 0 2.757445 0 0 1.32493 1.531826 0 2.837768 0 +H H4 1 0.35965471 0.40092558 0.58950792 1 0 0.409255 0 0.895064 0 0 0.378295 0 0.96004 0 0 0.389053 0 0.944054 0 0 0.29517 0.370746 0 0.971245 0 +H H5 1 0.85005974 0.09910411 0.91049934 1 0 0.409193 0 0.89517 0 0 0.378273 0 0.960066 0 0 0.389029 0 0.944088 0 0 0.295177 0.370731 0 0.97126 0 +H H6 1 0.94919158 0.41047329 0.90088089 1 0 0.409108 0 0.895277 0 0 0.378152 0 0.960234 0 0 0.388916 0 0.944238 0 0 0.29521 0.370612 0 0.971427 0 +H H7 1 0.76053876 0.08953075 0.59911370 1 0 0.409195 0 0.895134 0 0 0.37825 0 0.960074 0 0 0.389012 0 0.944081 0 0 0.295233 0.370705 0 0.971274 0 +H H8 1 0.64036250 0.59907075 0.41050563 1 0 0.409159 0 0.895206 0 0 0.378209 0 0.960163 0 0 0.388967 0 0.944178 0 0 0.295123 0.370661 0 0.971365 0 +H H9 1 0.14992709 0.90089075 0.08949177 1 0 0.409251 0 0.895084 0 0 0.37828 0 0.960078 0 0 0.389044 0 0.944081 0 0 0.295242 0.370734 0 0.971279 0 +H H10 1 0.05081671 0.58951480 0.09909402 1 0 0.409209 0 0.895168 0 0 0.378283 0 0.960068 0 0 0.389049 0 0.944069 0 0 0.295266 0.370739 0 0.971266 0 +H H11 1 0.23945379 0.91047550 0.40088739 1 0 0.409174 0 0.895149 0 0 0.37824 0 0.960072 0 0 0.389002 0 0.944078 0 0 0.295254 0.370696 0 0.971271 0 +H H12 1 0.50415494 0.32900014 0.67294912 1 0 0.427523 0 0.868886 0 0 0.398133 0 0.929955 0 0 0.408289 0 0.915021 0 0 0.288029 0.390952 0 0.940496 0 +H H13 1 0.00610803 0.17099882 0.82704872 1 0 0.427566 0 0.868784 0 0 0.398172 0 0.929863 0 0 0.408329 0 0.914925 0 0 0.288034 0.390992 0 0.940404 0 +H H14 1 0.17713529 0.32702931 0.82896249 1 0 0.427423 0 0.869003 0 0 0.39794 0 0.930211 0 0 0.408104 0 0.915263 0 0 0.287963 0.390775 0 0.940727 0 +H H15 1 0.83312764 0.17296531 0.67103763 1 0 0.427389 0 0.869036 0 0 0.39792 0 0.93023 0 0 0.40808 0 0.915285 0 0 0.287906 0.390747 0 0.940757 0 +H H16 1 0.49585691 0.67098796 0.32706567 1 0 0.427484 0 0.868916 0 0 0.398099 0 0.929963 0 0 0.408258 0 0.915022 0 0 0.288053 0.390927 0 0.940489 0 +H H17 1 0.99390054 0.82897692 0.17293492 1 0 0.427479 0 0.868892 0 0 0.398133 0 0.929909 0 0 0.408291 0 0.914971 0 0 0.288037 0.390959 0 0.940441 0 +H H18 1 0.82286630 0.67294098 0.17104607 1 0 0.427232 0 0.86924 0 0 0.397862 0 0.930276 0 0 0.408026 0 0.915327 0 0 0.287966 0.390696 0 0.940792 0 +H H19 1 0.16687188 0.82702763 0.32896595 1 0 0.427418 0 0.868985 0 0 0.397935 0 0.930197 0 0 0.408098 0 0.915249 0 0 0.287937 0.390766 0 0.940717 0 +C C20 1 0.60522058 0.98125486 0.97170348 1 0 0.562348 0 3.899005 0 0 0.510838 0 4.198123 0 0 0.54165 0 4.189053 0 0 0.232102 0.490062 0 4.20366 0 +C C21 1 0.05817349 0.51875873 0.52829994 1 0 0.562364 0 3.899015 0 0 0.510904 0 4.198075 0 0 0.541708 0 4.189017 0 0 0.232176 0.490112 0 4.203626 0 +C C22 1 0.57694070 0.02829262 0.48125019 1 0 0.562441 0 3.898946 0 0 0.510952 0 4.198005 0 0 0.541749 0 4.188948 0 0 0.232237 0.49016 0 4.20354 0 +C C23 1 0.58648221 0.47170968 0.01873904 1 0 0.56236 0 3.898743 0 0 0.510826 0 4.197848 0 0 0.541636 0 4.188766 0 0 0.232231 0.490047 0 4.203371 0 +C C24 1 0.39475872 0.01875405 0.02829262 1 0 0.562187 0 3.899141 0 0 0.510663 0 4.198289 0 0 0.541487 0 4.189212 0 0 0.232035 0.489891 0 4.203826 0 +C C25 1 0.94180008 0.48125430 0.47171236 1 0 0.562131 0 3.899158 0 0 0.510608 0 4.198274 0 0 0.541426 0 4.189212 0 0 0.232165 0.489843 0 4.203802 0 +C C26 1 0.42306144 0.97170177 0.51876086 1 0 0.561986 0 3.899381 0 0 0.510562 0 4.198362 0 0 0.541368 0 4.189288 0 0 0.232117 0.489785 0 4.203881 0 +C C27 1 0.41351277 0.52830528 0.98123961 1 0 0.562236 0 3.899047 0 0 0.510838 0 4.198011 0 0 0.541633 0 4.188947 0 0 0.232158 0.490045 0 4.203554 0 +O O28 1 0.36556073 0.39171571 0.69632544 1 0 -0.863072 0 1.803972 0 0 -0.812494 0 1.960843 0 0 -0.831023 0 1.929751 0 0 -0.621405 -0.799347 0 1.982494 0 +O O29 1 0.95359158 0.10828706 0.80368108 1 0 -0.86307 0 1.80397 0 0 -0.812503 0 1.960839 0 0 -0.831032 0 1.929745 0 0 -0.621486 -0.799357 0 1.982483 0 +O O30 1 0.06191881 0.30364558 0.89163297 1 0 -0.862829 0 1.804299 0 0 -0.812179 0 1.961245 0 0 -0.83074 0 1.930195 0 0 -0.621337 -0.798996 0 1.982802 0 +O O31 1 0.75721209 0.19635256 0.60835131 1 0 -0.862909 0 1.804107 0 0 -0.81229 0 1.961067 0 0 -0.830856 0 1.930026 0 0 -0.621347 -0.799105 0 1.982642 0 +O O32 1 0.63445295 0.60826730 0.30368811 1 0 -0.862892 0 1.804185 0 0 -0.812336 0 1.961063 0 0 -0.830873 0 1.929968 0 0 -0.621389 -0.799196 0 1.982702 0 +O O33 1 0.04641170 0.89168638 0.19631253 1 0 -0.863056 0 1.803913 0 0 -0.812506 0 1.960699 0 0 -0.831047 0 1.929601 0 0 -0.621537 -0.799372 0 1.982338 0 +O O34 1 0.93807769 0.69633778 0.10835938 1 0 -0.8628 0 1.804438 0 0 -0.812276 0 1.961281 0 0 -0.830817 0 1.930196 0 0 -0.621435 -0.799092 0 1.98284 0 +O O35 1 0.24279654 0.80364861 0.39164354 1 0 -0.862906 0 1.804115 0 0 -0.812296 0 1.961069 0 0 -0.830849 0 1.930016 0 0 -0.62139 -0.799106 0 1.982633 0 +O O36 1 0.73036817 0.87498923 0.85749877 1 0 -0.596351 0 2.113494 0 0 -0.543216 0 2.360937 0 0 -0.568118 0 2.353065 0 0 -0.380565 -0.526012 0 2.365896 0 +O O37 1 0.96286940 0.62502731 0.64249688 1 0 -0.596387 0 2.113621 0 0 -0.543195 0 2.360856 0 0 -0.568088 0 2.352992 0 0 -0.380532 -0.525981 0 2.365816 0 +O O38 1 0.58788595 0.14249579 0.37497596 1 0 -0.596298 0 2.113347 0 0 -0.543167 0 2.360663 0 0 -0.56806 0 2.352777 0 0 -0.380453 -0.525954 0 2.365595 0 +O O39 1 0.60535230 0.35751548 0.12501839 1 0 -0.596291 0 2.113311 0 0 -0.54316 0 2.360727 0 0 -0.568072 0 2.352839 0 0 -0.380401 -0.525964 0 2.365656 0 +O O40 1 0.26961079 0.12503155 0.14249234 1 0 -0.596276 0 2.113266 0 0 -0.543158 0 2.360729 0 0 -0.568066 0 2.352843 0 0 -0.38046 -0.525954 0 2.365654 0 +O O41 1 0.03713244 0.37498403 0.35750670 1 0 -0.596233 0 2.113342 0 0 -0.543154 0 2.360817 0 0 -0.56806 0 2.352939 0 0 -0.380461 -0.525958 0 2.365759 0 +O O42 1 0.41211908 0.85750659 0.62502886 1 0 -0.596136 0 2.11365 0 0 -0.543093 0 2.361082 0 0 -0.567979 0 2.353205 0 0 -0.380309 -0.525876 0 2.366001 0 +O O43 1 0.39463193 0.64250796 0.87497770 1 0 -0.596208 0 2.113459 0 0 -0.543123 0 2.360791 0 0 -0.56801 0 2.352915 0 0 -0.380335 -0.525895 0 2.365693 0 +O O44 1 0.63352368 0.06207062 0.04510158 1 0 -0.606743 0 2.10548 0 0 -0.541664 0 2.338244 0 0 -0.569083 0 2.330699 0 0 -0.339064 -0.522861 0 2.342966 0 +O O45 1 0.24069106 0.43794211 0.45489630 1 0 -0.606804 0 2.105435 0 0 -0.541738 0 2.338192 0 0 -0.569137 0 2.330641 0 0 -0.339273 -0.52292 0 2.342924 0 +O O46 1 0.67863102 0.95490958 0.56207591 1 0 -0.606909 0 2.105616 0 0 -0.541811 0 2.338367 0 0 -0.569226 0 2.330838 0 0 -0.339079 -0.522987 0 2.343094 0 +O O47 1 0.69561587 0.54509366 0.93790831 1 0 -0.606843 0 2.105406 0 0 -0.541744 0 2.338187 0 0 -0.569164 0 2.330639 0 0 -0.339094 -0.522909 0 2.342843 0 +O O48 1 0.36646950 0.93793539 0.95488828 1 0 -0.606763 0 2.105571 0 0 -0.54164 0 2.338359 0 0 -0.569053 0 2.330818 0 0 -0.339102 -0.522822 0 2.343087 0 +O O49 1 0.75928653 0.56207346 0.54511849 1 0 -0.60672 0 2.105554 0 0 -0.541619 0 2.338311 0 0 -0.569021 0 2.330776 0 0 -0.339246 -0.522787 0 2.343007 0 +O O50 1 0.32137128 0.04511036 0.43792766 1 0 -0.606643 0 2.105339 0 0 -0.5416 0 2.33809 0 0 -0.569006 0 2.330523 0 0 -0.339059 -0.52278 0 2.342795 0 +O O51 1 0.30439295 0.45490388 0.06207782 1 0 -0.6069 0 2.105396 0 0 -0.541822 0 2.338108 0 0 -0.569243 0 2.330567 0 0 -0.339085 -0.522995 0 2.342806 0 diff --git a/qmof_database/relaxed_structures/qmof-dad3c8f.cif b/qmof_database/relaxed_structures/qmof-dad3c8f.cif new file mode 100644 index 0000000000000000000000000000000000000000..471d3374a837cc0eb3f5f8020e6e6cb497bc6a91 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-dad3c8f.cif @@ -0,0 +1,115 @@ +# generated using pymatgen +data_NdH16C9O8 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.03126220 +_cell_length_b 9.85211248 +_cell_length_c 10.33185401 +_cell_angle_alpha 68.38262063 +_cell_angle_beta 78.57538482 +_cell_angle_gamma 58.40091911 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural NdH16C9O8 +_chemical_formula_sum 'Nd2 H32 C18 O16' +_cell_volume 727.91104434 +_cell_formula_units_Z 2 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Nd Nd0 1 0.78247034 0.46057675 0.00961773 1 0 2.296377 0 1.572966 0 0 2.132773 0 2.030781 0 0 2.232988 0 1.883606 0 0 1.458591 2.097285 0 2.066701 0 +Nd Nd1 1 0.21753074 0.53942225 0.99038823 1 0 2.296379 0 1.572925 0 0 2.132654 0 2.03091 0 0 2.23299 0 1.88354 0 0 1.458578 2.097243 0 2.066703 0 +H H2 1 0.62942329 0.92746909 0.15488958 1 0 0.122762 0 0.915086 0 0 0.139691 0 0.97107 0 0 0.142611 0 0.969248 0 0 0.111317 0.137508 0 0.972437 0 +H H3 1 0.37058207 0.07253676 0.84509986 1 0 0.122788 0 0.9152 0 0 0.139704 0 0.971166 0 0 0.142623 0 0.969346 0 0 0.111328 0.137544 0 0.972508 0 +H H4 1 0.54686425 0.96663976 0.31491254 1 0 0.10202 0 0.91262 0 0 0.119049 0 0.965534 0 0 0.121245 0 0.964525 0 0 0.100661 0.117477 0 0.966011 0 +H H5 1 0.45314211 0.03336369 0.68508052 1 0 0.102064 0 0.912691 0 0 0.11913 0 0.965516 0 0 0.121326 0 0.964506 0 0 0.100687 0.117556 0 0.965999 0 +H H6 1 0.53772579 0.69776979 0.41608878 1 0 0.056066 0 0.943043 0 0 0.075788 0 1.002527 0 0 0.07646 0 1.002586 0 0 0.088547 0.075217 0 1.002501 0 +H H7 1 0.46226370 0.30224961 0.58391928 1 0 0.056057 0 0.943204 0 0 0.075775 0 1.002715 0 0 0.076443 0 1.002775 0 0 0.088531 0.075202 0 1.002687 0 +H H8 1 0.63173151 0.64975063 0.26147652 1 0 0.071217 0 0.95132 0 0 0.086882 0 1.017405 0 0 0.08752 0 1.019021 0 0 0.099169 0.085908 0 1.01734 0 +H H9 1 0.36825565 0.35026006 0.73853197 1 0 0.071223 0 0.951368 0 0 0.086815 0 1.017575 0 0 0.087467 0 1.019157 0 0 0.099161 0.085838 0 1.017518 0 +H H10 1 0.48968434 0.48347194 0.39813665 1 0 0.104975 0 0.937421 0 0 0.122536 0 0.994903 0 0 0.124302 0 0.99434 0 0 0.106261 0.121627 0 0.995156 0 +H H11 1 0.51030783 0.51654380 0.60187623 1 0 0.10492 0 0.937458 0 0 0.122487 0 0.99494 0 0 0.124246 0 0.994387 0 0 0.106253 0.12158 0 0.995188 0 +H H12 1 0.28507599 0.66780429 0.38801133 1 0 0.102869 0 0.923091 0 0 0.119731 0 0.978319 0 0 0.12209 0 0.976985 0 0 0.099468 0.117975 0 0.97945 0 +H H13 1 0.71490643 0.33220905 0.61199781 1 0 0.102859 0 0.923234 0 0 0.119713 0 0.978457 0 0 0.122076 0 0.977112 0 0 0.099447 0.117955 0 0.979593 0 +H H14 1 0.07749627 0.24205821 0.46834708 1 0 0.099391 0 0.91561 0 0 0.115571 0 0.968823 0 0 0.117893 0 0.967551 0 0 0.098059 0.113892 0 0.969892 0 +H H15 1 0.92250592 0.75791393 0.53164387 1 0 0.099449 0 0.915389 0 0 0.115627 0 0.968601 0 0 0.117965 0 0.967332 0 0 0.098165 0.113953 0 0.969671 0 +H H16 1 0.19215016 0.34391945 0.35276687 1 0 0.110202 0 0.944825 0 0 0.12097 0 1.008874 0 0 0.123618 0 1.008192 0 0 0.103994 0.118974 0 1.009673 0 +H H17 1 0.80785601 0.65605575 0.64724287 1 0 0.110175 0 0.944743 0 0 0.120963 0 1.008768 0 0 0.123622 0 1.008083 0 0 0.104023 0.118971 0 1.009573 0 +H H18 1 0.27959910 0.95617893 0.28072096 1 0 0.056651 0 0.924452 0 0 0.079941 0 0.975753 0 0 0.080316 0 0.976542 0 0 0.089562 0.07952 0 0.975376 0 +H H19 1 0.72039392 0.04382961 0.71926523 1 0 0.056671 0 0.924461 0 0 0.079972 0 0.975715 0 0 0.08035 0 0.976502 0 0 0.08955 0.07954 0 0.97535 0 +H H20 1 0.37797871 0.90640382 0.12572858 1 0 0.068867 0 0.940232 0 0 0.088625 0 0.99889 0 0 0.089652 0 0.99905 0 0 0.095054 0.088079 0 0.998294 0 +H H21 1 0.62203728 0.09359183 0.87426308 1 0 0.068888 0 0.940207 0 0 0.088622 0 0.998871 0 0 0.089648 0 0.999036 0 0 0.095054 0.088075 0 0.998269 0 +H H22 1 0.16764030 0.18230634 0.02693260 1 0 0.440067 0 0.866099 0 0 0.405466 0 0.936661 0 0 0.416793 0 0.920308 0 0 0.299681 0.397511 0 0.948258 0 +H H23 1 0.83236330 0.81769738 0.97306654 1 0 0.440086 0 0.866086 0 0 0.405484 0 0.93665 0 0 0.416811 0 0.920298 0 0 0.299702 0.397529 0 0.948246 0 +H H24 1 0.05323809 0.08937636 0.07338913 1 0 0.44141 0 0.812576 0 0 0.4252 0 0.862032 0 0 0.433326 0 0.850269 0 0 0.330175 0.419481 0 0.870447 0 +H H25 1 0.94676538 0.91062693 0.92659757 1 0 0.441415 0 0.812451 0 0 0.425191 0 0.86203 0 0 0.433322 0 0.850258 0 0 0.330177 0.419474 0 0.870444 0 +H H26 1 0.78682137 0.20155788 0.24725685 1 0 0.431256 0 0.853459 0 0 0.410298 0 0.899244 0 0 0.419551 0 0.885654 0 0 0.309443 0.403497 0 0.909407 0 +H H27 1 0.21317491 0.79844233 0.75274445 1 0 0.431244 0 0.853486 0 0 0.410281 0 0.899283 0 0 0.419537 0 0.885689 0 0 0.309456 0.403483 0 0.90944 0 +H H28 1 0.63322572 0.22354195 0.17450918 1 0 0.440163 0 0.859613 0 0 0.410472 0 0.920571 0 0 0.42128 0 0.905072 0 0 0.298285 0.402901 0 0.931524 0 +H H29 1 0.36677446 0.77646285 0.82548226 1 0 0.440291 0 0.859433 0 0 0.410533 0 0.920491 0 0 0.421341 0 0.904993 0 0 0.2983 0.40296 0 0.931448 0 +H H30 1 0.82685609 0.52124639 0.47413079 1 0 0.059981 0 0.95122 0 0 0.077854 0 1.015499 0 0 0.078068 0 1.016764 0 0 0.089415 0.077728 0 1.014471 0 +H H31 1 0.17314815 0.47871503 0.52587819 1 0 0.05991 0 0.95134 0 0 0.077889 0 1.015449 0 0 0.078104 0 1.016705 0 0 0.089413 0.077756 0 1.014422 0 +H H32 1 0.93544598 0.62403084 0.35375251 1 0 0.07692 0 0.919551 0 0 0.096967 0 0.975193 0 0 0.098293 0 0.975 0 0 0.097902 0.095942 0 0.975462 0 +H H33 1 0.06456144 0.37593206 0.64626525 1 0 0.07712 0 0.919385 0 0 0.097151 0 0.975023 0 0 0.098451 0 0.974861 0 0 0.097966 0.096124 0 0.975293 0 +C C34 1 0.37862296 0.60240719 0.20011764 1 0 0.76205 0 3.81099 0 0 0.722246 0 4.102819 0 0 0.756435 0 4.096916 0 0 0.228916 0.698932 0 4.108438 0 +C C35 1 0.62136946 0.39761773 0.79987067 1 0 0.761928 0 3.811392 0 0 0.722209 0 4.103075 0 0 0.756427 0 4.097122 0 0 0.22887 0.698891 0 4.108691 0 +C C36 1 0.50812061 0.98393700 0.21314798 1 0 -0.265581 0 3.669086 0 0 -0.30262 0 3.921715 0 0 -0.308089 0 3.929071 0 0 -0.161437 -0.298542 0 3.915924 0 +C C37 1 0.49186958 0.01606941 0.78684707 1 0 -0.265737 0 3.669324 0 0 -0.302731 0 3.921827 0 0 -0.308198 0 3.929177 0 0 -0.161514 -0.298669 0 3.916032 0 +C C38 1 0.50660980 0.70955821 0.31329666 1 0 -0.086334 0 3.699066 0 0 -0.129499 0 3.965887 0 0 -0.130033 0 3.980389 0 0 -0.163397 -0.128875 0 3.955756 0 +C C39 1 0.49337782 0.29045961 0.68670056 1 0 -0.086224 0 3.698866 0 0 -0.129426 0 3.965741 0 0 -0.12996 0 3.980264 0 0 -0.163389 -0.128788 0 3.955577 0 +C C40 1 0.97280502 0.38429774 0.26304857 1 0 0.736427 0 3.835071 0 0 0.696256 0 4.129947 0 0 0.729568 0 4.125944 0 0 0.218025 0.673186 0 4.136001 0 +C C41 1 0.02720967 0.61569706 0.73691737 1 0 0.736094 0 3.835212 0 0 0.696078 0 4.129821 0 0 0.729433 0 4.125799 0 0 0.218023 0.673002 0 4.135886 0 +C C42 1 0.40967228 0.61443571 0.33344885 1 0 -0.269059 0 3.667595 0 0 -0.309272 0 3.91977 0 0 -0.314628 0 3.927101 0 0 -0.160607 -0.305468 0 3.913893 0 +C C43 1 0.59032060 0.38557727 0.66655714 1 0 -0.26895 0 3.667713 0 0 -0.30915 0 3.919835 0 0 -0.31452 0 3.927175 0 0 -0.160526 -0.305343 0 3.913957 0 +C C44 1 0.06305549 0.35721543 0.38562066 1 0 -0.265808 0 3.661767 0 0 -0.304468 0 3.91345 0 0 -0.310231 0 3.920605 0 0 -0.160163 -0.300086 0 3.907976 0 +C C45 1 0.93695944 0.64275724 0.61439466 1 0 -0.265572 0 3.661962 0 0 -0.304266 0 3.913565 0 0 -0.310113 0 3.920812 0 0 -0.160206 -0.299911 0 3.908131 0 +C C46 1 0.41160206 0.16959885 0.13587394 1 0 0.718677 0 3.813839 0 0 0.671101 0 4.112589 0 0 0.703518 0 4.10971 0 0 0.217534 0.648721 0 4.116771 0 +C C47 1 0.58840596 0.83040823 0.86411668 1 0 0.718831 0 3.813354 0 0 0.671177 0 4.1122 0 0 0.703598 0 4.109305 0 0 0.217558 0.648796 0 4.116385 0 +C C48 1 0.40564627 0.89486066 0.22942226 1 0 -0.080519 0 3.69564 0 0 -0.121131 0 3.955655 0 0 -0.121423 0 3.969764 0 0 -0.163684 -0.120651 0 3.945099 0 +C C49 1 0.59435171 0.10513682 0.77057395 1 0 -0.080619 0 3.695479 0 0 -0.121169 0 3.955383 0 0 -0.121468 0 3.969495 0 0 -0.16366 -0.120684 0 3.94483 0 +C C50 1 0.95537477 0.50898432 0.43970047 1 0 -0.07723 0 3.663299 0 0 -0.119088 0 3.927245 0 0 -0.119525 0 3.941136 0 0 -0.156866 -0.118382 0 3.916996 0 +C C51 1 0.04463719 0.49098481 0.56031938 1 0 -0.077471 0 3.663299 0 0 -0.119351 0 3.927219 0 0 -0.119757 0 3.941132 0 0 -0.156904 -0.118631 0 3.916972 0 +O O52 1 0.50252553 0.56890417 0.11153411 1 0 -0.806822 0 2.090056 0 0 -0.753335 0 2.356913 0 0 -0.788826 0 2.344635 0 0 -0.423993 -0.735165 0 2.364424 0 +O O53 1 0.49748279 0.43108860 0.88847795 1 0 -0.806865 0 2.090033 0 0 -0.753385 0 2.356831 0 0 -0.788903 0 2.34453 0 0 -0.424001 -0.735244 0 2.364375 0 +O O54 1 0.00091441 0.46650744 0.14001563 1 0 -0.816142 0 2.072778 0 0 -0.755553 0 2.330621 0 0 -0.793232 0 2.319625 0 0 -0.429078 -0.736847 0 2.337012 0 +O O55 1 0.99908952 0.53349562 0.86000115 1 0 -0.816302 0 2.072048 0 0 -0.755773 0 2.329804 0 0 -0.793467 0 2.318808 0 0 -0.429136 -0.737058 0 2.336197 0 +O O56 1 0.31583174 0.22620341 0.03185655 1 0 -0.701149 0 2.027105 0 0 -0.641125 0 2.266292 0 0 -0.672267 0 2.258414 0 0 -0.346313 -0.622726 0 2.271316 0 +O O57 1 0.68417470 0.77379267 0.96814102 1 0 -0.701155 0 2.026841 0 0 -0.641123 0 2.266057 0 0 -0.672253 0 2.258175 0 0 -0.346303 -0.622716 0 2.271079 0 +O O58 1 0.23295065 0.62134657 0.18214908 1 0 -0.705563 0 1.932307 0 0 -0.656027 0 2.170788 0 0 -0.686596 0 2.157849 0 0 -0.392171 -0.638828 0 2.177628 0 +O O59 1 0.76704591 0.37865399 0.81786272 1 0 -0.705439 0 1.93258 0 0 -0.655946 0 2.171013 0 0 -0.686506 0 2.158065 0 0 -0.39212 -0.638732 0 2.177854 0 +O O60 1 0.42627621 0.27174083 0.17413775 1 0 -0.716968 0 2.018738 0 0 -0.658863 0 2.249037 0 0 -0.688973 0 2.238984 0 0 -0.360771 -0.64123 0 2.255417 0 +O O61 1 0.57371701 0.72826321 0.82586357 1 0 -0.717039 0 2.018467 0 0 -0.658931 0 2.248845 0 0 -0.689025 0 2.238784 0 0 -0.36075 -0.641286 0 2.255227 0 +O O62 1 0.86357174 0.33517237 0.27971652 1 0 -0.712318 0 1.934131 0 0 -0.662998 0 2.159728 0 0 -0.691196 0 2.147422 0 0 -0.357824 -0.646664 0 2.167837 0 +O O63 1 0.13641679 0.66485872 0.72026625 1 0 -0.712036 0 1.934158 0 0 -0.662769 0 2.159665 0 0 -0.690981 0 2.147345 0 0 -0.357794 -0.646442 0 2.167769 0 +O O64 1 0.05529920 0.19118120 0.01411316 1 0 -0.897901 0 1.839945 0 0 -0.854425 0 2.03046 0 0 -0.877902 0 1.995423 0 0 -0.63421 -0.841953 0 2.051936 0 +O O65 1 0.94470279 0.80882619 0.98588199 1 0 -0.897947 0 1.839828 0 0 -0.85446 0 2.030419 0 0 -0.877955 0 1.995374 0 0 -0.634241 -0.841999 0 2.051888 0 +O O66 1 0.75599236 0.20096624 0.16178291 1 0 -0.896931 0 1.801754 0 0 -0.848967 0 1.957358 0 0 -0.872602 0 1.923395 0 0 -0.6296 -0.835928 0 1.978743 0 +O O67 1 0.24400607 0.79903740 0.83821013 1 0 -0.897058 0 1.801582 0 0 -0.849017 0 1.957265 0 0 -0.872675 0 1.923286 0 0 -0.629645 -0.835986 0 1.97865 0 diff --git a/qmof_database/relaxed_structures/qmof-db8e77b.cif b/qmof_database/relaxed_structures/qmof-db8e77b.cif new file mode 100644 index 0000000000000000000000000000000000000000..8e89f8ad9354695f80e9562c10200bb2798a0ae7 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-db8e77b.cif @@ -0,0 +1,171 @@ +# generated using pymatgen +data_MnH10(C2N)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 15.11852927 +_cell_length_b 15.11858978 +_cell_length_c 15.11859916 +_cell_angle_alpha 109.47140477 +_cell_angle_beta 109.47088064 +_cell_angle_gamma 109.47150527 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural MnH10(C2N)4 +_chemical_formula_sum 'Mn6 H60 C48 N24' +_cell_volume 2660.17250188 +_cell_formula_units_Z 6 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Mn Mn0 1 0.75000343 0.50010844 0.24988151 1 1.360715 4.460815 0.667707 0.710421 4.62176 2.61216 4.306 +Mn Mn1 1 0.50009994 0.75000024 0.24987423 1 1.360733 -4.46083 0.667671 0.710221 -4.621802 2.612189 -4.306 +Mn Mn2 1 0.24978267 0.74977962 0.50000195 1 1.362002 -4.467748 0.667876 0.712348 -4.629282 2.606717 -4.312 +Mn Mn3 1 0.74977838 0.24978131 0.50000282 1 1.361958 4.467871 0.667871 0.712277 4.62941 2.606429 4.312 +Mn Mn4 1 0.25022449 0.50012259 0.75012175 1 1.361729 4.460592 0.667713 0.710306 4.621751 2.612226 4.306 +Mn Mn5 1 0.50012451 0.25022407 0.75012533 1 1.361681 -4.460514 0.667672 0.710291 -4.621682 2.612501 -4.306 +H H6 1 0.88750032 0.47594578 0.12618449 1 0.127896 -0.000109 0.110488 0.101297 -0.000155 1.024199 0.0 +H H7 1 0.76131521 0.87377309 0.34959868 1 0.099467 0.000123 0.110448 0.101016 0.000179 1.024642 0.0 +H H8 1 0.41157204 0.65017152 0.52396143 1 0.095327 -0.001542 0.110185 0.100898 -0.000828 1.024576 -0.001 +H H9 1 0.88760185 0.12620720 0.47603190 1 0.128226 0.001516 0.110119 0.100861 0.000829 1.024639 0.001 +H H10 1 0.41170961 0.52415755 0.65039725 1 0.096177 -0.00013 0.110484 0.101081 -0.000178 1.024619 0.0 +H H11 1 0.76131766 0.34975822 0.87382246 1 0.099565 0.0001 0.110483 0.101329 0.000155 1.024101 0.0 +H H12 1 0.11249034 0.23869238 0.58848059 1 0.094816 0.0015 0.110231 0.100994 0.000805 1.024625 0.001 +H H13 1 0.23883341 0.58844278 0.11244634 1 0.097542 0.000105 0.110405 0.100944 0.000283 1.02474 0.0 +H H14 1 0.58822319 0.11240457 0.23872869 1 0.097592 -9.9e-05 0.110394 0.100924 -0.000285 1.024472 0.0 +H H15 1 0.11240629 0.58821756 0.23872394 1 0.100755 0.0001 0.110364 0.100883 0.000286 1.024444 0.0 +H H16 1 0.58844555 0.23884895 0.11245302 1 0.097579 -0.000105 0.110413 0.101024 -0.000283 1.0248 0.0 +H H17 1 0.23869410 0.11249328 0.58848540 1 0.098382 -0.001495 0.110218 0.100991 -0.000806 1.024605 -0.001 +H H18 1 0.34976637 0.76131003 0.87381800 1 0.100528 -9.9e-05 0.110471 0.101324 -0.000155 1.024276 0.0 +H H19 1 0.52416593 0.41170392 0.65040033 1 0.098483 0.000131 0.110492 0.101071 0.000178 1.024529 0.0 +H H20 1 0.12620630 0.88760596 0.47603547 1 0.128308 -0.001516 0.110143 0.100868 -0.000829 1.024591 -0.001 +H H21 1 0.65017008 0.41156854 0.52396176 1 0.09559 0.001544 0.110152 0.100813 0.000829 1.024535 0.001 +H H22 1 0.87377044 0.76131837 0.34959997 1 0.099213 -0.000123 0.110457 0.101045 -0.000179 1.024623 0.0 +H H23 1 0.47594286 0.88750032 0.12618743 1 0.127939 0.000109 0.110509 0.101325 0.000155 1.024176 0.0 +H H24 1 0.65020807 0.52400612 0.41151388 1 0.096388 0.001507 0.110249 0.101027 0.000805 1.02453 0.001 +H H25 1 0.47599642 0.12639416 0.88755849 1 0.109064 0.000108 0.110434 0.101005 0.000283 1.024724 0.0 +H H26 1 0.87368187 0.34950029 0.76127936 1 0.099994 -9.3e-05 0.11038 0.100932 -0.000285 1.024497 0.0 +H H27 1 0.34950746 0.87368240 0.76128378 1 0.100249 9.2e-05 0.110385 0.100896 0.000285 1.024393 0.0 +H H28 1 0.12638205 0.47599225 0.88754582 1 0.109213 -0.000108 0.110386 0.100902 -0.000283 1.024675 0.0 +H H29 1 0.52400915 0.65020521 0.41151219 1 0.098734 -0.001503 0.110249 0.101072 -0.000807 1.024485 -0.001 +H H30 1 0.07210056 0.75660138 0.54671853 1 0.056014 -0.003247 0.099926 0.139661 -0.002689 1.011512 0.0 +H H31 1 0.52547456 0.45323885 0.20980474 1 0.055033 0.003259 0.099774 0.139653 0.002689 1.011675 0.0 +H H32 1 0.31563919 0.79023229 0.24345334 1 0.050231 -0.004562 0.09985 0.139608 -0.00287 1.011442 -0.001 +H H33 1 0.07218046 0.54677948 0.75654228 1 0.040482 0.004543 0.099911 0.139815 0.002868 1.011511 0.001 +H H34 1 0.31566244 0.24342551 0.79019385 1 0.04002 -0.003315 0.099787 0.139698 -0.002689 1.011691 0.0 +H H35 1 0.52538183 0.20988032 0.45328561 1 0.055132 0.003274 0.099913 0.139607 0.002689 1.011481 0.0 +H H36 1 0.92771837 0.47450736 0.68431263 1 0.051142 0.004654 0.09988 0.139775 0.002984 1.011424 0.001 +H H37 1 0.47467569 0.68449034 0.92774802 1 0.061709 0.003005 0.0999 0.139755 0.002466 1.011416 0.0 +H H38 1 0.68433296 0.92761940 0.47446925 1 0.051531 -0.003153 0.099875 0.139722 -0.00258 1.011719 0.0 +H H39 1 0.92762083 0.68433430 0.47446574 1 0.051567 0.003151 0.099857 0.139699 0.002581 1.011562 0.0 +H H40 1 0.68448620 0.47467228 0.92774556 1 0.06177 -0.003005 0.099919 0.139734 -0.002466 1.011393 0.0 +H H41 1 0.47451196 0.92772284 0.68431232 1 0.051215 -0.004654 0.099836 0.139667 -0.002983 1.011491 -0.001 +H H42 1 0.20987943 0.52538142 0.45327912 1 0.055404 -0.003275 0.099923 0.139673 -0.002689 1.011523 0.0 +H H43 1 0.24342330 0.31565903 0.79019293 1 0.049634 0.003314 0.099781 0.139627 0.002688 1.011565 0.0 +H H44 1 0.54678110 0.07218698 0.75654283 1 0.041186 -0.004543 0.099831 0.139668 -0.00287 1.011454 -0.001 +H H45 1 0.79023755 0.31564237 0.24345755 1 0.050191 0.004562 0.099893 0.13981 0.002869 1.011491 0.001 +H H46 1 0.45323619 0.52547557 0.20980580 1 0.05509 -0.003261 0.099775 0.139625 -0.002689 1.011663 0.0 +H H47 1 0.75660248 0.07209932 0.54672328 1 0.056169 0.003247 0.099899 0.139624 0.002689 1.011479 0.0 +H H48 1 0.79019734 0.24340690 0.31568438 1 0.03959 0.004698 0.099849 0.139694 0.002982 1.011434 0.001 +H H49 1 0.75673977 0.54692969 0.07224588 1 0.06056 0.002985 0.099908 0.139703 0.002464 1.011409 0.0 +H H50 1 0.45315484 0.20986187 0.52553717 1 0.054776 -0.003142 0.099898 0.139811 -0.00258 1.011766 0.0 +H H51 1 0.20986228 0.45315119 0.52552923 1 0.054844 0.003141 0.099875 0.139715 0.002579 1.011519 0.0 +H H52 1 0.54692553 0.75674159 0.07224830 1 0.060567 -0.002985 0.099924 0.139751 -0.002465 1.011403 0.0 +H H53 1 0.24340886 0.79019267 0.31568774 1 0.03813 -0.004705 0.099902 0.139823 -0.002983 1.011442 -0.001 +H H54 1 0.99988758 0.62469082 0.52436686 1 0.052556 2.6e-05 0.097162 0.141791 -3.2e-05 0.992807 0.0 +H H55 1 0.47561365 0.47561479 0.10026773 1 0.054508 0.0 0.097298 0.141963 0.0 0.993077 0.0 +H H56 1 0.37534441 0.89968778 0.37541718 1 0.02896 -0.001832 0.097225 0.141961 -0.000624 0.992897 -0.001 +H H57 1 0.99992555 0.52427546 0.62458182 1 0.049543 0.001828 0.097225 0.141984 0.000622 0.992893 0.001 +H H58 1 0.37534169 0.37533966 0.89973133 1 0.02873 -1e-06 0.097293 0.141942 -0.0 0.993061 0.0 +H H59 1 0.47552269 0.10032250 0.47564063 1 0.05505 -2.9e-05 0.097153 0.141835 3.1e-05 0.992807 0.0 +H H60 1 0.52451071 0.62480070 0.99999810 1 0.052092 -1e-06 0.097231 0.142049 0.0 0.992743 0.0 +H H61 1 0.62469009 0.99988579 0.52436870 1 0.052527 -2.8e-05 0.097162 0.141809 3.2e-05 0.992768 0.0 +H H62 1 0.62479942 0.52451868 0.99999543 1 0.048401 0.0 0.097191 0.142004 -0.0 0.99281 0.0 +H H63 1 0.52427453 0.99992786 0.62457971 1 0.049521 -0.001827 0.09719 0.141914 -0.000622 0.992946 -0.001 +H H64 1 0.10032016 0.47552377 0.47563328 1 0.054979 2.7e-05 0.097171 0.141806 -3.2e-05 0.992753 0.0 +H H65 1 0.89969672 0.37534738 0.37541696 1 0.029207 0.00183 0.097236 0.141969 0.000622 0.992869 0.001 +C C66 1 0.99989045 0.62988687 0.38358218 1 0.984788 -4e-05 0.199089 0.377552 -6.9e-05 3.989105 0.0 +C C67 1 0.61638365 0.61638921 0.24625661 1 0.941448 7e-06 0.198991 0.377603 4e-06 3.988566 0.0 +C C68 1 0.37004380 0.75363689 0.37003558 1 0.951703 -0.039225 0.199541 0.378403 -0.033936 3.987433 -0.03 +C C69 1 0.99998478 0.38358647 0.62994878 1 0.974678 0.039169 0.19962 0.378611 0.033925 3.987363 0.03 +C C70 1 0.37011601 0.37012101 0.75374260 1 0.949838 -2.1e-05 0.198954 0.377475 -1.2e-05 3.988636 0.0 +C C71 1 0.61632040 0.24630673 0.61641392 1 0.940038 2.3e-05 0.199211 0.377714 3.7e-05 3.989077 0.0 +C C72 1 0.38375910 0.63007087 0.00000091 1 0.983165 3.5e-05 0.199218 0.377848 6e-06 3.989732 0.0 +C C73 1 0.62989568 0.99990161 0.38359318 1 0.984714 1.4e-05 0.19912 0.377583 5e-05 3.989272 0.0 +C C74 1 0.63006807 0.38377411 0.00000774 1 0.981759 -4e-05 0.199339 0.378008 -9e-06 3.989433 0.0 +C C75 1 0.38358945 0.99999389 0.62995258 1 0.974934 -0.03916 0.19952 0.378503 -0.033915 3.987546 -0.03 +C C76 1 0.24630729 0.61630718 0.61641984 1 0.939641 -6.7e-05 0.199106 0.377497 -6.5e-05 3.989389 0.0 +C C77 1 0.75363692 0.37003704 0.37004878 1 0.956065 0.039196 0.199624 0.378559 0.033918 3.987506 0.03 +C C78 1 0.94429188 0.53254538 0.21186398 1 0.294346 0.00552 -0.025368 -0.070099 0.005288 4.084515 0.006 +C C79 1 0.73246415 0.78810986 0.32058255 1 0.396524 -0.005524 -0.025088 -0.069119 -0.005304 4.084651 -0.006 +C C80 1 0.41173343 0.67924044 0.46735409 1 0.252633 -0.015183 -0.025496 -0.069534 -0.012705 4.086015 -0.012 +C C81 1 0.94436993 0.21188792 0.53264234 1 0.260903 0.015165 -0.025541 -0.069754 0.012704 4.086227 0.011 +C C82 1 0.41187294 0.46751127 0.67941244 1 0.25171 0.005524 -0.025026 -0.069236 0.0053 4.084774 0.006 +C C83 1 0.73243232 0.32068055 0.78813895 1 0.392978 -0.00553 -0.025417 -0.070146 -0.005306 4.0845 -0.006 +C C84 1 0.05568976 0.26756487 0.58830356 1 0.362148 0.0151 -0.025583 -0.070092 0.012745 4.086068 0.012 +C C85 1 0.26768513 0.58830231 0.05563919 1 0.297814 -0.005533 -0.024925 -0.068865 -0.00528 4.084718 -0.006 +C C86 1 0.58810384 0.05557931 0.26755865 1 0.327777 0.005539 -0.024756 -0.068283 0.005277 4.083881 0.006 +C C87 1 0.05557560 0.58809873 0.26755197 1 0.324607 -0.005552 -0.024634 -0.068068 -0.005287 4.083732 -0.006 +C C88 1 0.58830429 0.26769542 0.05565048 1 0.358378 0.005533 -0.024927 -0.068948 0.00528 4.084553 0.006 +C C89 1 0.26756622 0.05569102 0.58830479 1 0.357807 -0.01511 -0.025643 -0.070204 -0.012748 4.0862 -0.012 +C C90 1 0.32068583 0.73242599 0.78814002 1 0.391587 0.00551 -0.025464 -0.070303 0.00529 4.084467 0.006 +C C91 1 0.46751326 0.41187004 0.67941425 1 0.399716 -0.005541 -0.025017 -0.069026 -0.005314 4.084701 -0.006 +C C92 1 0.21188744 0.94437374 0.53264326 1 0.260759 -0.015163 -0.025543 -0.069673 -0.0127 4.086222 -0.011 +C C93 1 0.67924208 0.41172612 0.46735064 1 0.252599 0.015177 -0.02551 -0.069599 0.012702 4.086119 0.011 +C C94 1 0.78810829 0.73246840 0.32058476 1 0.24648 0.00553 -0.024857 -0.068923 0.005307 4.084562 0.006 +C C95 1 0.53254469 0.94429418 0.21186638 1 0.294393 -0.005532 -0.025403 -0.070101 -0.0053 4.084391 -0.006 +C C96 1 0.67925838 0.46738529 0.41169198 1 0.399483 0.015076 -0.025632 -0.070202 0.012746 4.085999 0.012 +C C97 1 0.53266198 0.21205338 0.94436440 1 0.284213 -0.005545 -0.024767 -0.068654 -0.00529 4.084455 -0.006 +C C98 1 0.78802790 0.32055075 0.73245278 1 0.248495 0.00554 -0.024702 -0.06823 0.005269 4.083844 0.006 +C C99 1 0.32055135 0.78801782 0.73244947 1 0.248799 -0.005558 -0.024641 -0.068037 -0.005287 4.083836 -0.006 +C C100 1 0.21204516 0.53266181 0.94435716 1 0.344273 0.00554 -0.024895 -0.068763 0.005286 4.084667 0.006 +C C101 1 0.46738596 0.67925752 0.41168635 1 0.397221 -0.015076 -0.025715 -0.070456 -0.012746 4.086321 -0.012 +C C102 1 0.99987606 0.67641688 0.48744621 1 -0.081905 -0.000166 -0.226977 -0.466353 -9.6e-05 3.967065 0.0 +C C103 1 0.51250898 0.51250877 0.18890852 1 -0.061208 1e-06 -0.226934 -0.466472 -1e-06 3.967551 0.0 +C C104 1 0.32356046 0.81106041 0.32361110 1 -0.02114 -0.006403 -0.226964 -0.46641 -0.006707 3.967311 -0.003 +C C105 1 0.99995490 0.48745757 0.67639492 1 -0.065919 0.00644 -0.227072 -0.466692 0.006708 3.967284 0.003 +C C106 1 0.32359349 0.32358730 0.81109053 1 -0.023226 0.0 -0.226923 -0.466495 -0.0 3.96781 0.0 +C C107 1 0.51242083 0.18896487 0.51256287 1 -0.062241 8.1e-05 -0.227004 -0.466475 9.6e-05 3.967162 0.0 +C C108 1 0.48762693 0.67655794 0.99999602 1 -0.0968 -5.1e-05 -0.227211 -0.467075 1e-06 3.967488 0.0 +C C109 1 0.67641447 0.99986981 0.48744724 1 -0.081961 0.000168 -0.22697 -0.466344 9.7e-05 3.967268 0.0 +C C110 1 0.67655615 0.48763261 0.99999641 1 -0.095051 4.8e-05 -0.227167 -0.46694 -1e-06 3.967539 0.0 +C C111 1 0.48745419 0.99995274 0.67638854 1 -0.066997 -0.006439 -0.226899 -0.466354 -0.006707 3.967215 -0.003 +C C112 1 0.18896890 0.51243151 0.51255243 1 -0.06246 -7.9e-05 -0.227009 -0.466389 -9.8e-05 3.967062 0.0 +C C113 1 0.81106415 0.32356224 0.32360407 1 -0.027102 0.006414 -0.227007 -0.466559 0.006706 3.967185 0.003 +N N114 1 0.90918571 0.55927417 0.28544034 1 -1.295116 0.06195 -0.386825 -0.375279 0.033086 3.548353 0.002 +N N115 1 0.62378491 0.71450260 0.27368437 1 -1.282803 -0.062258 -0.386736 -0.375438 -0.033291 3.548115 -0.002 +N N116 1 0.34999178 0.72614742 0.44072162 1 -1.286979 -0.083213 -0.386603 -0.376679 -0.046949 3.546418 -0.014 +N N117 1 0.90927775 0.28543396 0.55928308 1 -1.283066 0.082884 -0.386573 -0.376408 0.046939 3.547269 0.014 +N N118 1 0.35009227 0.44080441 0.72630854 1 -1.286251 0.062303 -0.386704 -0.375243 0.033288 3.54825 0.002 +N N119 1 0.62374236 0.27383251 0.71457407 1 -1.282954 -0.062231 -0.386745 -0.375343 -0.033085 3.54744 -0.002 +N N120 1 0.09075500 0.37621939 0.65003098 1 -1.295844 0.083377 -0.386403 -0.375894 0.046993 3.546368 0.014 +N N121 1 0.37636193 0.65010083 0.09072120 1 -1.295019 -0.062464 -0.386948 -0.375663 -0.033198 3.548301 -0.002 +N N122 1 0.64985014 0.09062285 0.37622855 1 -1.295285 0.062671 -0.386805 -0.375807 0.033307 3.548202 0.002 +N N123 1 0.09063083 0.64984923 0.37622834 1 -1.294941 -0.062682 -0.386867 -0.376044 -0.033311 3.547663 -0.002 +N N124 1 0.65010147 0.37637762 0.09072736 1 -1.295021 0.062453 -0.38713 -0.375973 0.033206 3.548389 0.002 +N N125 1 0.37622021 0.09074862 0.65002903 1 -1.295852 -0.083378 -0.386275 -0.375712 -0.046987 3.546655 -0.014 +N N126 1 0.27383522 0.62373973 0.71455694 1 -1.283405 0.062234 -0.386678 -0.375107 0.033081 3.548255 0.002 +N N127 1 0.44081315 0.35008569 0.72631058 1 -1.285554 -0.062293 -0.386719 -0.375497 -0.033294 3.54761 -0.002 +N N128 1 0.28543240 0.90927885 0.55928172 1 -1.2828 -0.082873 -0.386586 -0.376504 -0.046945 3.54695 -0.014 +N N129 1 0.72614641 0.34999291 0.44071225 1 -1.287238 0.083209 -0.386547 -0.376418 0.046943 3.547274 0.014 +N N130 1 0.71450389 0.62378928 0.27368886 1 -1.282633 0.062266 -0.386788 -0.375589 0.033295 3.547998 0.002 +N N131 1 0.55926996 0.90917683 0.28543837 1 -1.294807 -0.061948 -0.386788 -0.375325 -0.033084 3.547819 -0.002 +N N132 1 0.72618923 0.44072190 0.34996778 1 -1.286564 0.083018 -0.386337 -0.375851 0.046988 3.546353 0.014 +N N133 1 0.55937159 0.28564301 0.90927272 1 -1.293586 -0.062012 -0.387135 -0.375916 -0.033204 3.547917 -0.002 +N N134 1 0.71439218 0.27362198 0.62377936 1 -1.280212 0.062474 -0.386862 -0.375941 0.03331 3.548736 0.002 +N N135 1 0.27362729 0.71440348 0.62377724 1 -1.279645 -0.062473 -0.386853 -0.376002 -0.033314 3.547806 -0.002 +N N136 1 0.28563543 0.55937444 0.90926885 1 -1.293512 0.06201 -0.386985 -0.375738 0.0332 3.548036 0.002 +N N137 1 0.44071997 0.72618457 0.34996996 1 -1.287235 -0.083016 -0.386228 -0.375444 -0.046982 3.54699 -0.014 diff --git a/qmof_database/relaxed_structures/qmof-e62ff7c.cif b/qmof_database/relaxed_structures/qmof-e62ff7c.cif new file mode 100644 index 0000000000000000000000000000000000000000..5531b7237d8af69e94943cc6d03849eebae25a8a --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-e62ff7c.cif @@ -0,0 +1,96 @@ +# generated using pymatgen +data_ZnH3(C2O)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.99887434 +_cell_length_b 9.59040783 +_cell_length_c 9.59040701 +_cell_angle_alpha 100.99495544 +_cell_angle_beta 101.74267541 +_cell_angle_gamma 101.74269665 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH3(C2O)4 +_chemical_formula_sum 'Zn4 H12 C32 O16' +_cell_volume 769.78111755 +_cell_formula_units_Z 4 +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 + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.10521759 0.89549724 0.82009241 1 0 0.707758 0.970137 0 2.286217 0 +Zn Zn1 1 0.39478319 0.17990589 0.10450129 1 0 0.707731 0.970096 0 2.286227 0 +Zn Zn2 1 0.89478283 0.10450122 0.17990616 1 0 0.707754 0.970104 0 2.286227 0 +Zn Zn3 1 0.60521752 0.82009366 0.89549754 1 0 0.707747 0.97012 0 2.286267 0 +H H4 1 0.96600269 0.37161524 0.91099516 1 0 0.104226 0.107752 0 1.008506 0 +H H5 1 0.53399650 0.08900346 0.62838467 1 0 0.104232 0.107779 0 1.008505 0 +H H6 1 0.03399717 0.62838541 0.08900476 1 0 0.10422 0.107745 0 1.008518 0 +H H7 1 0.46600308 0.91099609 0.37161603 1 0 0.104217 0.10774 0 1.008511 0 +H H8 1 0.96528417 0.54151065 0.74355676 1 0 0.098288 0.101133 0 1.045849 0 +H H9 1 0.53471403 0.25644225 0.45848988 1 0 0.098289 0.10115 0 1.04584 0 +H H10 1 0.03471570 0.45849000 0.25644316 1 0 0.098285 0.101126 0 1.045866 0 +H H11 1 0.46528470 0.74355840 0.54151086 1 0 0.098292 0.10115 0 1.045866 0 +H H12 1 0.81102152 0.87656233 0.49408314 1 0 0.114621 0.124691 0 0.983801 0 +H H13 1 0.68897703 0.50591765 0.12343732 1 0 0.114612 0.124735 0 0.983785 0 +H H14 1 0.18897949 0.12343832 0.50591699 1 0 0.11463 0.124705 0 0.983819 0 +H H15 1 0.31102170 0.49408300 0.87656342 1 0 0.114631 0.124752 0 0.983784 0 +C C16 1 0.75000078 0.11929223 0.88070767 1 0 0.226422 0.615321 0 4.159627 0 +C C17 1 0.25000022 0.88070842 0.11929247 1 0 0.226428 0.615336 0 4.159696 0 +C C18 1 0.74999973 0.22000411 0.77999528 1 0 -0.020766 -0.045558 0 3.965581 0 +C C19 1 0.25000013 0.77999654 0.22000464 1 0 -0.020788 -0.045612 0 3.965621 0 +C C20 1 0.87099436 0.34833815 0.81240192 1 0 -0.081153 -0.07753 0 3.959106 0 +C C21 1 0.62900457 0.18759735 0.65166034 1 0 -0.081157 -0.077583 0 3.959126 0 +C C22 1 0.12900521 0.65166140 0.18759774 1 0 -0.08114 -0.077515 0 3.959062 0 +C C23 1 0.37099416 0.81240330 0.34833936 1 0 -0.081156 -0.077509 0 3.959107 0 +C C24 1 0.86998128 0.44309320 0.71921413 1 0 -0.088018 -0.121957 0 3.945208 0 +C C25 1 0.63001842 0.28078508 0.55690605 1 0 -0.088039 -0.121992 0 3.945226 0 +C C26 1 0.13001859 0.55690745 0.28078684 1 0 -0.088007 -0.121947 0 3.945239 0 +C C27 1 0.36998145 0.71921557 0.44309387 1 0 -0.088026 -0.122 0 3.945223 0 +C C28 1 0.74999885 0.41046285 0.58953583 1 0 0.004023 0.092498 0 3.959269 0 +C C29 1 0.24999960 0.58953670 0.41046466 1 0 0.004004 0.09248 0 3.959299 0 +C C30 1 0.74999995 0.51053839 0.48946035 1 0 0.021526 0.06148 0 3.884468 0 +C C31 1 0.25000189 0.48946117 0.51053975 1 0 0.021544 0.061505 0 3.884525 0 +C C32 1 0.77472337 0.66320351 0.54300592 1 0 -0.004244 -0.064782 0 3.935818 0 +C C33 1 0.72527606 0.45699320 0.33679665 1 0 -0.004292 -0.064792 0 3.935897 0 +C C34 1 0.22527792 0.33679824 0.45699447 1 0 -0.004241 -0.064776 0 3.93582 0 +C C35 1 0.27472436 0.54300526 0.66320401 1 0 -0.004246 -0.064688 0 3.935756 0 +C C36 1 0.76729170 0.73191231 0.69433772 1 0 0.228235 0.601293 0 4.169167 0 +C C37 1 0.73270842 0.30566049 0.26808755 1 0 0.228203 0.601226 0 4.169235 0 +C C38 1 0.23270930 0.26808833 0.30566137 1 0 0.228171 0.601167 0 4.169269 0 +C C39 1 0.26729087 0.69433797 0.73191289 1 0 0.228207 0.601146 0 4.169291 0 +C C40 1 0.78444104 0.75828125 0.44968827 1 0 -0.066421 -0.09291 0 3.911149 0 +C C41 1 0.71555828 0.55031043 0.24171714 1 0 -0.066346 -0.092922 0 3.911082 0 +C C42 1 0.21555967 0.24171831 0.55031161 1 0 -0.066445 -0.09296 0 3.911109 0 +C C43 1 0.28444243 0.44968913 0.75828378 1 0 -0.066381 -0.092992 0 3.91106 0 +C C44 1 0.74999911 0.70176642 0.29823275 1 0 -0.012522 -0.033716 0 3.997388 0 +C C45 1 0.25000046 0.29823313 0.70176796 1 0 -0.012503 -0.033644 0 3.997321 0 +C C46 1 0.75000001 0.80224077 0.19775910 1 0 0.236363 0.622754 0 4.168302 0 +C C47 1 0.24999927 0.19775768 0.80224030 1 0 0.236397 0.622764 0 4.168396 0 +O O48 1 0.87183813 0.14594396 0.98646169 1 0 -0.317027 -0.565678 0 2.398343 0 +O O49 1 0.62816227 0.01353720 0.85405617 1 0 -0.317011 -0.56568 0 2.398337 0 +O O50 1 0.12816286 0.85405668 0.01353740 1 0 -0.317014 -0.565687 0 2.398366 0 +O O51 1 0.37183731 0.98646236 0.14594453 1 0 -0.317022 -0.565683 0 2.398357 0 +O O52 1 0.87161824 0.84419696 0.77560560 1 0 -0.314494 -0.560146 0 2.380278 0 +O O53 1 0.62838171 0.22439345 0.15580113 1 0 -0.314495 -0.560145 0 2.380267 0 +O O54 1 0.12838247 0.15580260 0.22439428 1 0 -0.314478 -0.560083 0 2.380267 0 +O O55 1 0.37161871 0.77560501 0.84419849 1 0 -0.314525 -0.560125 0 2.380333 0 +O O56 1 0.64074579 0.68226787 0.72913102 1 0 -0.300601 -0.529512 0 2.322115 0 +O O57 1 0.85925362 0.27086678 0.31773225 1 0 -0.300563 -0.529431 0 2.322132 0 +O O58 1 0.35925407 0.31773277 0.27086681 1 0 -0.300546 -0.529426 0 2.322164 0 +O O59 1 0.14074538 0.72913059 0.68226898 1 0 -0.300578 -0.529442 0 2.322138 0 +O O60 1 0.82863169 0.93465234 0.25336782 1 0 -0.308672 -0.548833 0 2.390032 0 +O O61 1 0.67136655 0.74663117 0.06534569 1 0 -0.308707 -0.548874 0 2.389985 0 +O O62 1 0.17136759 0.06534611 0.74663054 1 0 -0.308719 -0.548876 0 2.390034 0 +O O63 1 0.32863189 0.25336838 0.93465376 1 0 -0.308709 -0.548879 0 2.390065 0 diff --git a/qmof_database/relaxed_structures/qmof-e8fa064.cif b/qmof_database/relaxed_structures/qmof-e8fa064.cif new file mode 100644 index 0000000000000000000000000000000000000000..240c369dc32beec93d214746ea92017cb4ce08c2 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-e8fa064.cif @@ -0,0 +1,161 @@ +# generated using pymatgen +data_CdH8C14S2N6O +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.75339322 +_cell_length_b 9.83742112 +_cell_length_c 25.16763584 +_cell_angle_alpha 89.99966560 +_cell_angle_beta 90.65257507 +_cell_angle_gamma 90.00076990 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH8C14S2N6O +_chemical_formula_sum 'Cd4 H32 C56 S8 N24 O4' +_cell_volume 1919.49650236 +_cell_formula_units_Z 4 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cd Cd0 1 0.26690594 0.74648489 0.23915753 1 1.185641 0 0.726585 0.742818 0 2.47194 0 +Cd Cd1 1 0.26689429 0.75352464 0.73915837 1 1.185668 0 0.726654 0.74299 0 2.471903 0 +Cd Cd2 1 0.73308536 0.25350872 0.76084328 1 1.185641 0 0.726622 0.742901 0 2.471971 0 +Cd Cd3 1 0.73309840 0.24648728 0.26084127 1 1.18567 0 0.726637 0.742948 0 2.47187 0 +H H4 1 0.32727512 0.48138778 0.30826571 1 0.14159 0 0.109813 0.08598 0 1.037764 0 +H H5 1 0.32727269 0.01862045 0.80826404 1 0.141407 0 0.109802 0.085961 0 1.0379 0 +H H6 1 0.67273969 0.51860990 0.69173179 1 0.141492 0 0.109805 0.086001 0 1.037695 0 +H H7 1 0.67272512 0.98138536 0.19173605 1 0.141502 0 0.109809 0.085999 0 1.037832 0 +H H8 1 0.47656897 0.39364240 0.39036252 1 0.124656 0 0.105539 0.125544 0 1.010894 0 +H H9 1 0.47657212 0.10636720 0.89035791 1 0.124547 0 0.105578 0.125624 0 1.011032 0 +H H10 1 0.52343933 0.60635935 0.60963571 1 0.124553 0 0.105536 0.125556 0 1.010891 0 +H H11 1 0.52343102 0.89363861 0.10964025 1 0.124522 0 0.105601 0.125685 0 1.010989 0 +H H12 1 0.69024873 0.79594495 0.41252602 1 0.104965 0 0.115266 0.126122 0 0.982048 0 +H H13 1 0.69021152 0.70405632 0.91252946 1 0.105428 0 0.115252 0.12604 0 0.981873 0 +H H14 1 0.30975424 0.20405477 0.58747413 1 0.104992 0 0.115286 0.126132 0 0.982059 0 +H H15 1 0.30977198 0.29594238 0.08747206 1 0.105154 0 0.115252 0.126097 0 0.981952 0 +H H16 1 0.53041322 0.86708938 0.33040540 1 0.139464 0 0.115108 0.089822 0 1.020578 0 +H H17 1 0.53038119 0.63291448 0.83040986 1 0.139567 0 0.11511 0.089876 0 1.020484 0 +H H18 1 0.46959637 0.13291034 0.66959285 1 0.139512 0 0.115136 0.089881 0 1.02053 0 +H H19 1 0.46959969 0.36708625 0.16959202 1 0.139587 0 0.115061 0.089793 0 1.020564 0 +H H20 1 0.94305878 0.39455403 0.61137619 1 0.107172 0 0.107297 0.125629 0 1.015103 0 +H H21 1 0.94303582 0.10544748 0.11137529 1 0.107274 0 0.10728 0.125619 0 1.015036 0 +H H22 1 0.05694544 0.60545077 0.38862438 1 0.107094 0 0.107309 0.125632 0 1.015031 0 +H H23 1 0.05697373 0.89454614 0.88862335 1 0.107079 0 0.107232 0.1255 0 1.015081 0 +H H24 1 0.11693189 0.48579755 0.68812835 1 0.16651 0 0.109339 0.092521 0 1.040316 0 +H H25 1 0.11693348 0.01420720 0.18812438 1 0.166584 0 0.109315 0.092512 0 1.040416 0 +H H26 1 0.88305921 0.51420623 0.31187484 1 0.167212 0 0.109313 0.092478 0 1.040375 0 +H H27 1 0.88307607 0.98578540 0.81187426 1 0.166479 0 0.109348 0.092527 0 1.040393 0 +H H28 1 0.09460768 0.87816799 0.62885795 1 0.102809 0 0.120105 0.092998 0 0.989563 0 +H H29 1 0.09461214 0.62183730 0.12885654 1 0.102781 0 0.120082 0.092886 0 0.989596 0 +H H30 1 0.90538979 0.12183579 0.37114611 1 0.102898 0 0.120097 0.09297 0 0.989586 0 +H H31 1 0.90538686 0.37815225 0.87114476 1 0.102864 0 0.120069 0.092901 0 0.989645 0 +H H32 1 0.92392290 0.80402655 0.54874967 1 0.101481 0 0.119447 0.131709 0 0.971679 0 +H H33 1 0.92389603 0.69597253 0.04875169 1 0.101436 0 0.119422 0.131658 0 0.971792 0 +H H34 1 0.07608390 0.19598028 0.45125092 1 0.100877 0 0.119475 0.131692 0 0.971772 0 +H H35 1 0.07610446 0.30401905 0.95124724 1 0.10094 0 0.119469 0.131676 0 0.971781 0 +C C36 1 0.40704241 0.54773671 0.33307957 1 0.412226 0 0.045386 0.101914 0 3.935741 0 +C C37 1 0.40703302 0.95227087 0.83307757 1 0.412583 0 0.045375 0.101934 0 3.936138 0 +C C38 1 0.59296715 0.45226402 0.66691907 1 0.412631 0 0.045475 0.10197 0 3.935733 0 +C C39 1 0.59296347 0.04773393 0.16692290 1 0.412561 0 0.045393 0.10187 0 3.93603 0 +C C40 1 0.49039925 0.49931050 0.37824354 1 0.055066 0 -0.077607 -0.142408 0 3.90878 0 +C C41 1 0.49039150 0.00070146 0.87824026 1 0.054792 0 -0.077606 -0.142481 0 3.908748 0 +C C42 1 0.50961030 0.50068921 0.62175509 1 0.05507 0 -0.077638 -0.142523 0 3.908896 0 +C C43 1 0.50961015 0.99930130 0.12176028 1 0.05487 0 -0.077725 -0.142646 0 3.908853 0 +C C44 1 0.59197438 0.58901319 0.40848298 1 -0.008927 0 0.008601 0.04349 0 4.034778 0 +C C45 1 0.59194998 0.91099116 0.90848249 1 -0.008004 0 0.008598 0.043473 0 4.034804 0 +C C46 1 0.40803507 0.41098856 0.59151685 1 -0.00888 0 0.008585 0.043537 0 4.034665 0 +C C47 1 0.40804651 0.08900855 0.09151798 1 -0.008459 0 0.008662 0.043588 0 4.034692 0 +C C48 1 0.60921252 0.72354054 0.39115780 1 -0.005247 0 -0.074566 -0.145639 0 3.920409 0 +C C49 1 0.60918185 0.77646731 0.89115915 1 -0.006243 0 -0.074566 -0.145565 0 3.920772 0 +C C50 1 0.39079442 0.27645918 0.60884120 1 -0.005268 0 -0.074559 -0.145622 0 3.920411 0 +C C51 1 0.39080690 0.22353343 0.10884123 1 -0.005579 0 -0.074545 -0.145613 0 3.920703 0 +C C52 1 0.52059065 0.76345128 0.34536530 1 0.512109 0 0.05595 0.110994 0 3.923362 0 +C C53 1 0.52056691 0.73655529 0.84536842 1 0.512136 0 0.055942 0.11092 0 3.923512 0 +C C54 1 0.47942026 0.23654844 0.65463256 1 0.512153 0 0.055924 0.110858 0 3.923481 0 +C C55 1 0.47941794 0.26344645 0.15463231 1 0.512036 0 0.055969 0.110934 0 3.923357 0 +C C56 1 0.67456635 0.53856712 0.45646846 1 1.013394 0 0.222902 0.300755 0 3.987333 0 +C C57 1 0.67454785 0.96143535 0.95646911 1 1.014664 0 0.222873 0.300725 0 3.987421 0 +C C58 1 0.32544182 0.46143361 0.54353136 1 1.013428 0 0.222885 0.30071 0 3.987213 0 +C C59 1 0.32545115 0.03856029 0.04353219 1 1.014941 0 0.222932 0.300787 0 3.987168 0 +C C60 1 0.81987260 0.54001183 0.52940779 1 1.041281 0 0.219939 0.289512 0 3.991955 0 +C C61 1 0.81985140 0.95998542 0.02941004 1 1.041533 0 0.219905 0.289358 0 3.992062 0 +C C62 1 0.18013814 0.45999094 0.47059206 1 1.04169 0 0.219986 0.289398 0 3.991942 0 +C C63 1 0.18015418 0.04000514 0.97058975 1 1.042163 0 0.21985 0.289162 0 3.992465 0 +C C64 1 0.91954048 0.59271791 0.57397188 1 0.018361 0 0.007458 0.039684 0 4.032883 0 +C C65 1 0.91951981 0.90728176 0.07397267 1 0.018231 0 0.007432 0.039635 0 4.033136 0 +C C66 1 0.08046379 0.40728384 0.42602828 1 0.018232 0 0.00745 0.039651 0 4.032931 0 +C C67 1 0.08048323 0.09271185 0.92602668 1 0.018201 0 0.007359 0.039462 0 4.033452 0 +C C68 1 0.97429458 0.50236495 0.61386764 1 -0.006895 0 -0.077343 -0.148956 0 3.914562 0 +C C69 1 0.97427690 0.99763369 0.11386626 1 -0.006865 0 -0.077312 -0.148772 0 3.914354 0 +C C70 1 0.02571090 0.49763679 0.38613333 1 -0.007138 0 -0.077352 -0.148909 0 3.914508 0 +C C71 1 0.02573394 0.00235993 0.88613239 1 -0.006675 0 -0.07729 -0.148622 0 3.914409 0 +C C72 1 0.07000467 0.55263518 0.65651456 1 0.462584 0 0.047778 0.100027 0 3.920105 0 +C C73 1 0.07000416 0.94737045 0.15651390 1 0.46276 0 0.0478 0.099955 0 3.919948 0 +C C74 1 0.92999039 0.44736860 0.34348748 1 0.462452 0 0.047847 0.100127 0 3.92009 0 +C C75 1 0.93000142 0.05262215 0.84348588 1 0.46296 0 0.047819 0.099904 0 3.919979 0 +C C76 1 0.05872023 0.77192353 0.62311860 1 0.547585 0 0.05683 0.10706 0 3.93522 0 +C C77 1 0.05871864 0.72807943 0.12311805 1 0.54798 0 0.056929 0.107361 0 3.935128 0 +C C78 1 0.94127487 0.22807923 0.37688305 1 0.547497 0 0.056899 0.107154 0 3.935142 0 +C C79 1 0.94128179 0.27191114 0.87688167 1 0.548044 0 0.056912 0.107208 0 3.935281 0 +C C80 1 0.96303390 0.73055098 0.57888721 1 -0.015275 0 -0.072828 -0.143563 0 3.917921 0 +C C81 1 0.96301353 0.76944502 0.07888794 1 -0.015254 0 -0.07277 -0.143541 0 3.91797 0 +C C82 1 0.03696893 0.26944975 0.42111453 1 -0.014628 0 -0.072841 -0.143515 0 3.917993 0 +C C83 1 0.03698557 0.23054758 0.92111217 1 -0.014593 0 -0.072794 -0.143439 0 3.917977 0 +C C84 1 0.89682124 0.92619862 0.28582720 1 0.555027 0 0.147007 0.278998 0 4.312447 0 +C C85 1 0.89681196 0.57379457 0.78582571 1 0.555399 0 0.147125 0.279162 0 4.312479 0 +C C86 1 0.10316365 0.07381227 0.71417314 1 0.554482 0 0.146981 0.279075 0 4.312509 0 +C C87 1 0.10318585 0.42618380 0.21417438 1 0.555007 0 0.147016 0.279035 0 4.312595 0 +C C88 1 0.62364892 0.56141102 0.21761594 1 0.590832 0 0.14965 0.282013 0 4.295927 0 +C C89 1 0.62363886 0.93859350 0.71761913 1 0.590768 0 0.149766 0.282118 0 4.295593 0 +C C90 1 0.37635199 0.43860090 0.78237822 1 0.5903 0 0.149794 0.282045 0 4.295534 0 +C C91 1 0.37634592 0.06141740 0.28238240 1 0.590831 0 0.14971 0.282039 0 4.295843 0 +S S92 1 0.98281413 0.78487327 0.30637222 1 0.063368 0 -0.160411 -0.322463 0 2.487747 0 +S S93 1 0.98279508 0.71511951 0.80637664 1 0.063372 0 -0.160503 -0.322542 0 2.487636 0 +S S94 1 0.01718786 0.21513356 0.69362434 1 0.063346 0 -0.160408 -0.322471 0 2.48801 0 +S S95 1 0.01720752 0.28485784 0.19362788 1 0.063302 0 -0.160474 -0.322559 0 2.487962 0 +S S96 1 0.55874406 0.68716240 0.18039534 1 0.031334 0 -0.16459 -0.323177 0 2.426743 0 +S S97 1 0.55872826 0.81284808 0.68039598 1 0.031473 0 -0.164645 -0.323246 0 2.426505 0 +S S98 1 0.44124754 0.31285459 0.81960190 1 0.031808 0 -0.164736 -0.323337 0 2.426756 0 +S S99 1 0.44124788 0.18717197 0.31960108 1 0.031249 0 -0.164632 -0.323285 0 2.426806 0 +N N100 1 0.41967399 0.67811151 0.31728944 1 -1.217214 0 -0.320373 -0.222467 0 3.483323 0 +N N101 1 0.41965972 0.82190051 0.81728888 1 -1.21766 0 -0.320385 -0.222478 0 3.483434 0 +N N102 1 0.58033431 0.32189024 0.68270879 1 -1.217583 0 -0.320445 -0.222463 0 3.483519 0 +N N103 1 0.58033164 0.17810327 0.18271113 1 -1.217668 0 -0.320393 -0.2224 0 3.483287 0 +N N104 1 0.67370390 0.41349355 0.47479246 1 -0.658315 0 -0.221865 -0.244249 0 3.176054 0 +N N105 1 0.67369997 0.08650774 0.97479140 1 -0.658464 0 -0.221784 -0.244145 0 3.17611 0 +N N106 1 0.32630290 0.58650820 0.52520813 1 -0.658455 0 -0.22181 -0.244186 0 3.175978 0 +N N107 1 0.32630548 0.91348588 0.02520997 1 -0.658697 0 -0.221776 -0.244254 0 3.176286 0 +N N108 1 0.76800103 0.41431505 0.52168526 1 -0.691858 0 -0.219086 -0.238263 0 3.180254 0 +N N109 1 0.76799321 0.08568696 0.02168458 1 -0.692034 0 -0.219173 -0.238317 0 3.180187 0 +N N110 1 0.23200713 0.58568771 0.47831456 1 -0.692091 0 -0.21916 -0.238278 0 3.180164 0 +N N111 1 0.23201621 0.91430564 0.97831564 1 -0.692037 0 -0.219059 -0.238078 0 3.180306 0 +N N112 1 0.11176338 0.68491597 0.66114417 1 -1.226815 0 -0.317537 -0.221185 0 3.47733 0 +N N113 1 0.11176617 0.81508597 0.16113950 1 -1.227404 0 -0.317602 -0.221337 0 3.477312 0 +N N114 1 0.88822904 0.31508984 0.33885864 1 -1.227048 0 -0.317654 -0.221358 0 3.477302 0 +N N115 1 0.88823555 0.18490460 0.83886024 1 -1.227829 0 -0.317591 -0.221172 0 3.477269 0 +N N116 1 0.83046903 0.02812764 0.27110232 1 -1.303207 0 -0.397556 -0.478054 0 3.184025 0 +N N117 1 0.83047202 0.47186517 0.77109525 1 -1.303573 0 -0.397596 -0.478189 0 3.184227 0 +N N118 1 0.16950120 0.97187614 0.72890341 1 -1.30276 0 -0.397541 -0.478148 0 3.183791 0 +N N119 1 0.16953268 0.52811421 0.22889975 1 -1.303157 0 -0.397493 -0.47798 0 3.183894 0 +N N120 1 0.66910341 0.47029368 0.24512219 1 -1.294909 0 -0.391912 -0.468479 0 3.17659 0 +N N121 1 0.66909139 0.02970594 0.74512912 1 -1.295075 0 -0.392002 -0.468536 0 3.176551 0 +N N122 1 0.33089895 0.52971519 0.75487000 1 -1.294819 0 -0.391926 -0.468423 0 3.176339 0 +N N123 1 0.33089950 0.97029682 0.25487645 1 -1.294894 0 -0.39197 -0.468427 0 3.176386 0 +O O124 1 0.76542916 0.62470070 0.48924538 1 -1.048707 0 -0.094335 -0.168713 0 2.489376 0 +O O125 1 0.76539608 0.87529716 0.98924885 1 -1.04984 0 -0.094286 -0.168625 0 2.48956 0 +O O126 1 0.23458162 0.37530104 0.51075407 1 -1.048707 0 -0.094338 -0.168617 0 2.489434 0 +O O127 1 0.23460306 0.12469544 0.01075086 1 -1.050409 0 -0.094355 -0.168568 0 2.489549 0 diff --git a/qmof_database/relaxed_structures/qmof-eea62f6.cif b/qmof_database/relaxed_structures/qmof-eea62f6.cif new file mode 100644 index 0000000000000000000000000000000000000000..a71f4e4e242a4aeebb729437d70de366a344c79d --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-eea62f6.cif @@ -0,0 +1,94 @@ +# generated using pymatgen +data_MnH20C20(NO4)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.60956177 +_cell_length_b 7.97350040 +_cell_length_c 11.17034548 +_cell_angle_alpha 106.92149168 +_cell_angle_beta 97.59682484 +_cell_angle_gamma 98.41464427 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural MnH20C20(NO4)2 +_chemical_formula_sum 'Mn1 H20 C20 N2 O8' +_cell_volume 464.71356402 +_cell_formula_units_Z 1 +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 + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Mn Mn0 1 0.49999945 0.49999067 0.99999302 1 1.141174 -4.806781 1.758519 -4.689 0.969196 -4.735419 2.243998 -4.551 1.025852 -4.773578 2.177516 -4.608 0.58946 0.926644 -4.69606 2.292404 -4.494 +H H1 1 0.03099044 0.36636841 0.06095702 1 0.425269 -6.8e-05 0.868705 -0.002 0.3937 -0.000816 0.937145 -0.003 0.405001 -0.000441 0.920744 -0.003 0.294944 0.385672 -0.001172 0.948715 -0.003 +H H2 1 0.96900586 0.63363180 0.93904105 1 0.425351 -6.6e-05 0.868594 -0.002 0.393789 -0.000815 0.937025 -0.003 0.405082 -0.00044 0.920625 -0.003 0.294983 0.385761 -0.001171 0.948599 -0.003 +H H3 1 0.24664337 0.25198055 0.05613147 1 0.41056 -0.000225 0.908164 0.0 0.375659 -0.001048 0.980032 -0.001 0.38796 -0.000785 0.96231 -0.001 0.284565 0.367013 -0.00127 0.992432 -0.001 +H H4 1 0.75336058 0.74801438 0.94387048 1 0.410572 -0.000224 0.908151 0.0 0.375653 -0.001048 0.980041 -0.001 0.387955 -0.000785 0.962317 -0.001 0.284556 0.367011 -0.00127 0.992434 -0.001 +H H5 1 0.75459143 0.05837998 0.24408931 1 0.071402 -5.7e-05 0.972448 0.0 0.077251 -0.000207 1.047948 0.0 0.07793 -0.000119 1.048869 0.0 0.099447 0.0769 -0.000305 1.047345 0.0 +H H6 1 0.24539481 0.94162285 0.75592297 1 0.071365 -4.3e-05 0.97245 0.0 0.077209 -0.000207 1.047927 0.0 0.077884 -0.000119 1.048849 0.0 0.099407 0.076869 -0.000305 1.047304 0.0 +H H7 1 0.91188249 0.04972411 0.11482901 1 0.114468 9.6e-05 0.907109 0.0 0.128296 -0.000182 0.963369 0.0 0.130514 -5.4e-05 0.961303 0.0 0.1221 0.126585 -0.000323 0.965144 0.0 +H H8 1 0.08812427 0.95028152 0.88519056 1 0.114502 0.000105 0.907105 0.0 0.128257 -0.000182 0.963408 0.0 0.130473 -5.4e-05 0.961338 0.0 0.122113 0.126544 -0.000323 0.965185 0.0 +H H9 1 0.63595601 0.26380014 0.37989617 1 0.108445 3.2e-05 0.974275 0.0 0.118494 9e-06 1.036296 0.0 0.121349 1.4e-05 1.035473 0.0 0.101517 0.116466 -8e-06 1.036946 0.0 +H H10 1 0.36404343 0.73621211 0.62011804 1 0.108363 7e-06 0.97436 0.0 0.118379 1e-05 1.036439 0.0 0.121233 1.3e-05 1.035616 0.0 0.101539 0.116351 -8e-06 1.037092 0.0 +H H11 1 0.37662614 0.52978289 0.40841964 1 0.108911 6.6e-05 0.966344 0.0 0.120315 8.3e-05 1.026035 0.0 0.123031 8.3e-05 1.025604 0.0 0.103062 0.118367 7.8e-05 1.026421 0.0 +H H12 1 0.62336966 0.47022934 0.59158716 1 0.108769 7e-05 0.966478 0.0 0.120255 8.3e-05 1.026072 0.0 0.122966 8.3e-05 1.025652 0.0 0.102992 0.118304 7.8e-05 1.026454 0.0 +H H13 1 0.82461608 0.64376729 0.27495890 1 0.086605 9.9e-05 0.950535 0.0 0.09167 -0.00024 1.018322 0.0 0.093821 -0.000111 1.017623 0.0 0.119228 0.089987 -0.000381 1.019051 0.0 +H H14 1 0.17541464 0.35621980 0.72504227 1 0.086615 8.3e-05 0.950658 0.0 0.091673 -0.00024 1.018467 0.0 0.09382 -0.000112 1.017769 0.0 0.119245 0.089998 -0.000381 1.019183 0.0 +H H15 1 0.83635704 0.84599404 0.49031335 1 0.103057 -0.000192 0.973977 0.0 0.112262 -0.000261 1.036806 0.0 0.114779 -0.00019 1.037342 0.0 0.104479 0.110444 -0.000351 1.036628 0.0 +H H16 1 0.16366763 0.15401169 0.50968325 1 0.103112 -0.000198 0.973915 0.0 0.112306 -0.000261 1.036743 0.0 0.114829 -0.000191 1.037263 0.0 0.10449 0.110483 -0.000351 1.036585 0.0 +H H17 1 0.17710505 0.99450870 0.33673679 1 0.104705 -0.000194 0.966108 0.0 0.114287 -0.000283 1.028327 0.0 0.117535 -0.000203 1.027297 0.0 0.106316 0.111887 -0.000381 1.0294 0.0 +H H18 1 0.82289720 0.00550088 0.66325287 1 0.104763 -0.000196 0.966104 0.0 0.114327 -0.000282 1.028344 0.0 0.117574 -0.000203 1.027315 0.0 0.10634 0.111926 -0.00038 1.02942 0.0 +H H19 1 0.19055452 0.78302077 0.12992679 1 0.09113 0.000173 0.964625 0.0 0.096908 -0.000253 1.030989 0.0 0.100179 -4.4e-05 1.027717 0.0 0.120526 0.094285 -0.000473 1.033613 -0.001 +H H20 1 0.80941513 0.21697393 0.87005407 1 0.09114 0.000176 0.964415 0.0 0.096644 -0.000253 1.031129 0.0 0.099983 -4.4e-05 1.027762 0.0 0.120446 0.094023 -0.000474 1.033752 -0.001 +C C21 1 0.64393359 0.21802326 0.12773038 1 0.671309 -0.001962 3.84598 -0.002 0.617407 -0.004706 4.152922 -0.004 0.650798 -0.003376 4.146246 -0.003 0.215372 0.594729 -0.006093 4.156344 -0.005 +C C22 1 0.35606592 0.78198232 0.87227886 1 0.671488 -0.00196 3.846061 -0.002 0.617477 -0.004708 4.153098 -0.004 0.650863 -0.003377 4.146413 -0.003 0.215429 0.594799 -0.006095 4.156521 -0.005 +C C23 1 0.83921067 0.13862527 0.19032140 1 -0.07592 -0.001249 3.620715 -0.001 -0.132568 -0.001696 3.88371 -0.001 -0.129214 -0.00125 3.88347 -0.001 -0.070908 -0.135152 -0.002189 3.884234 -0.002 +C C24 1 0.16078672 0.86137896 0.80969191 1 -0.076008 -0.001295 3.620998 -0.001 -0.132493 -0.001695 3.883813 -0.001 -0.129105 -0.001252 3.883558 -0.001 -0.070938 -0.135079 -0.002189 3.884342 -0.002 +C C25 1 0.01117799 0.38201675 0.38079611 1 0.23723 3.6e-05 3.834287 0.0 0.229283 -3.7e-05 4.096253 0.0 0.238534 7e-06 4.111536 0.0 0.067594 0.222755 -7.4e-05 4.08595 0.0 +C C26 1 0.98878775 0.61800462 0.61920346 1 0.237101 2.3e-05 3.834521 0.0 0.22906 -3.7e-05 4.096579 0.0 0.238334 6e-06 4.111844 0.0 0.067428 0.222545 -7.4e-05 4.086265 0.0 +C C27 1 0.79720147 0.36527259 0.43208209 1 -0.195713 -2.7e-05 3.787473 0.0 -0.214161 -1.3e-05 4.040235 0.0 -0.217783 2e-06 4.06001 0.0 -0.115851 -0.211585 -9.7e-05 4.026794 0.0 +C C28 1 0.20278452 0.63475025 0.56794149 1 -0.195601 4.5e-05 3.787008 0.0 -0.213981 -1.5e-05 4.0398 0.0 -0.217602 8e-06 4.05957 0.0 -0.115879 -0.21141 -9.7e-05 4.026364 0.0 +C C29 1 0.21131706 0.51802145 0.44895783 1 -0.160155 2.1e-05 3.771078 0.0 -0.18177 1e-06 4.024738 0.0 -0.184544 2e-05 4.043977 0.0 -0.110233 -0.179724 -1.1e-05 4.011646 0.0 +C C30 1 0.78869179 0.48196418 0.55106131 1 -0.159996 4.3e-05 3.771775 0.0 -0.181606 1e-06 4.025331 0.0 -0.184376 2.2e-05 4.044566 0.0 -0.110158 -0.179565 -1.1e-05 4.012241 0.0 +C C31 1 0.68393644 0.72405350 0.29316230 1 0.124229 -0.002108 3.708 -0.002 0.095083 -0.003856 3.963165 -0.003 0.101845 -0.003131 3.981008 -0.003 0.048934 0.090524 -0.004709 3.951347 -0.004 +C C32 1 0.31606757 0.27593476 0.70683021 1 0.124189 -0.002041 3.708381 -0.002 0.095038 -0.003858 3.963575 -0.003 0.101802 -0.003133 3.98141 -0.003 0.048844 0.090478 -0.00471 3.951764 -0.004 +C C33 1 0.68884620 0.83923422 0.41427023 1 -0.16375 0.000825 3.702229 0.0 -0.181132 5.1e-05 3.951737 0.0 -0.188877 0.000636 3.973084 0.0 -0.083171 -0.176216 -0.000524 3.937759 0.0 +C C34 1 0.31116751 0.16075676 0.58572617 1 -0.163884 0.000786 3.702452 0.0 -0.18128 5.3e-05 3.951867 0.0 -0.189024 0.000639 3.97321 0.0 -0.083162 -0.176361 -0.000522 3.937882 0.0 +C C35 1 0.50313999 0.93943135 0.43608547 1 0.084816 -0.001459 3.762283 -0.001 0.095865 -0.002724 3.993174 -0.002 0.099722 -0.002229 4.014582 -0.002 0.010189 0.09325 -0.003716 3.978805 -0.003 +C C36 1 0.49688231 0.06055834 0.56389242 1 0.084767 -0.001425 3.76233 -0.001 0.096068 -0.002726 3.992942 -0.002 0.099927 -0.002233 4.014346 -0.002 0.010295 0.093446 -0.003718 3.97858 -0.003 +C C37 1 0.32352400 0.91853883 0.33007279 1 -0.144464 0.000846 3.680521 0.0 -0.163717 9.5e-05 3.931464 0.0 -0.170629 0.000696 3.950584 0.0 -0.075592 -0.159384 -0.00054 3.919188 -0.001 +C C38 1 0.67647413 0.08145471 0.66990879 1 -0.144507 0.000816 3.680437 0.0 -0.163808 9.6e-05 3.931196 0.0 -0.170729 0.0007 3.950331 0.0 -0.075644 -0.159473 -0.00054 3.91893 -0.001 +C C39 1 0.33128791 0.80035426 0.21202827 1 0.14512 -0.002157 3.679956 -0.002 0.114771 -0.004122 3.933982 -0.004 0.122824 -0.003333 3.9488 -0.003 0.05765 0.109257 -0.005125 3.924601 -0.004 +C C40 1 0.66869331 0.19963651 0.78794985 1 0.145156 -0.002146 3.679516 -0.002 0.115056 -0.004124 3.933533 -0.004 0.123081 -0.003339 3.948309 -0.003 0.057784 0.109541 -0.005129 3.924157 -0.004 +N N41 1 0.50705791 0.70249178 0.19275887 1 -0.324198 -0.025639 3.204646 -0.014 -0.254738 -0.030477 3.474578 -0.015 -0.272591 -0.027165 3.488204 -0.012 -0.311717 -0.242444 -0.033811 3.46566 -0.018 +N N42 1 0.49294343 0.29750713 0.80723299 1 -0.324152 -0.025673 3.20456 -0.014 -0.254761 -0.030478 3.474472 -0.015 -0.27262 -0.027163 3.488109 -0.012 -0.311813 -0.242472 -0.033814 3.465566 -0.018 +O O43 1 0.72263369 0.35611273 0.09597421 1 -0.676323 -0.031413 2.054019 -0.02 -0.59701 -0.038234 2.307812 -0.023 -0.628795 -0.03439 2.29523 -0.02 -0.31131 -0.573836 -0.04185 2.315482 -0.026 +O O44 1 0.27738396 0.64387961 0.90402004 1 -0.676491 -0.031418 2.054083 -0.02 -0.597046 -0.038234 2.307835 -0.023 -0.628868 -0.034388 2.295341 -0.02 -0.311355 -0.573873 -0.041849 2.31551 -0.026 +O O45 1 0.42405120 0.14180684 0.11037199 1 -0.597212 -0.000601 1.97584 -0.001 -0.546627 -0.002053 2.20422 -0.003 -0.572268 -0.00127 2.197038 -0.002 -0.304081 -0.528456 -0.002853 2.208504 -0.003 +O O46 1 0.57595855 0.85818946 0.88964137 1 -0.597247 -0.000604 1.975872 -0.001 -0.546683 -0.002053 2.204343 -0.003 -0.572322 -0.001272 2.197163 -0.002 -0.304069 -0.528507 -0.002854 2.208616 -0.003 +O O47 1 0.04607115 0.26927689 0.26800699 1 -0.268665 0.000259 2.356664 0.0 -0.203719 3.7e-05 2.594817 0.0 -0.219096 0.000149 2.596105 0.0 -0.189805 -0.192915 -7.5e-05 2.593838 0.0 +O O48 1 0.95394053 0.73073409 0.73200060 1 -0.268529 0.000273 2.356594 0.0 -0.203601 3.6e-05 2.594737 0.0 -0.219012 0.00015 2.596032 0.0 -0.189679 -0.192794 -7.5e-05 2.593751 0.0 +O O49 1 0.16573432 0.33301885 0.01523929 1 -0.851415 -0.031728 1.89587 -0.02 -0.790433 -0.041357 2.112437 -0.026 -0.81499 -0.036724 2.075477 -0.023 -0.577936 -0.771758 -0.045713 2.137952 -0.03 +O O50 1 0.83427425 0.66698011 0.98475933 1 -0.851452 -0.031727 1.895877 -0.02 -0.790506 -0.041353 2.112443 -0.026 -0.815035 -0.036722 2.075501 -0.023 -0.577971 -0.77184 -0.045712 2.137941 -0.03 diff --git a/qmof_database/relaxed_structures/qmof-fb2596f.cif b/qmof_database/relaxed_structures/qmof-fb2596f.cif new file mode 100644 index 0000000000000000000000000000000000000000..0e7ad247f03c1644f3c55bcba1578a4b6bd27be1 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-fb2596f.cif @@ -0,0 +1,153 @@ +# generated using pymatgen +data_CuH24C24S3(NO)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 11.71164779 +_cell_length_b 11.71188378 +_cell_length_c 12.63340879 +_cell_angle_alpha 63.36407886 +_cell_angle_beta 63.36522086 +_cell_angle_gamma 70.32096680 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH24C24S3(NO)4 +_chemical_formula_sum 'Cu2 H48 C48 S6 N8 O8' +_cell_volume 1364.45668471 +_cell_formula_units_Z 2 +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 + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cu Cu0 1 0.99999417 0.00000658 0.00000495 1 1.05257 0.557718 0.785023 0.678888 0.722519 2.275522 0.556 +Cu Cu1 1 0.00000524 0.99999908 0.50000077 1 1.052802 0.557743 0.785067 0.678898 0.72255 2.275559 0.556 +H H2 1 0.01700105 0.72384914 0.16967330 1 0.179134 0.002239 0.122412 0.111512 0.001089 1.025363 0.002 +H H3 1 0.72386059 0.01699588 0.66968601 1 0.179347 0.002238 0.122374 0.111465 0.001088 1.025414 0.002 +H H4 1 0.98301180 0.27614693 0.83032228 1 0.178972 0.002239 0.122364 0.111438 0.001089 1.02525 0.002 +H H5 1 0.27614401 0.98300771 0.33032016 1 0.179157 0.002238 0.122389 0.111513 0.001088 1.025332 0.002 +H H6 1 0.92910615 0.53096650 0.21894108 1 0.116847 0.001148 0.109532 0.126246 0.000588 1.00254 0.001 +H H7 1 0.53096836 0.92911037 0.71894257 1 0.116824 0.001147 0.109584 0.126406 0.000588 1.002427 0.001 +H H8 1 0.07090130 0.46903960 0.78106139 1 0.11694 0.001147 0.109493 0.126256 0.000588 1.002377 0.001 +H H9 1 0.46903727 0.07090206 0.28104704 1 0.116905 0.001148 0.109549 0.126275 0.000588 1.002379 0.001 +H H10 1 0.78061707 0.97098477 0.96197411 1 0.189561 0.002072 0.119949 0.106052 0.000943 1.059632 0.002 +H H11 1 0.97100696 0.78063611 0.46197835 1 0.189328 0.002073 0.119936 0.106059 0.000943 1.059507 0.002 +H H12 1 0.21938792 0.02899749 0.03801733 1 0.189343 0.00207 0.119921 0.105978 0.000942 1.059827 0.002 +H H13 1 0.02900518 0.21937214 0.53802380 1 0.189328 0.002073 0.119958 0.106041 0.000943 1.059632 0.002 +H H14 1 0.63600893 0.90384484 0.93138492 1 0.094042 0.000117 0.104177 0.160176 5.1e-05 0.97716 0.0 +H H15 1 0.90384627 0.63600299 0.43139229 1 0.093654 0.000117 0.104167 0.160205 5.1e-05 0.976988 0.0 +H H16 1 0.36404133 0.09613187 0.06859880 1 0.093878 0.000117 0.104224 0.160218 5.1e-05 0.977031 0.0 +H H17 1 0.09615178 0.36400472 0.56860295 1 0.093484 0.000118 0.104152 0.160175 5.1e-05 0.977084 0.0 +H H18 1 0.55906500 0.77472861 0.06261469 1 0.107776 0.000225 0.098605 0.15861 0.000106 0.990164 0.0 +H H19 1 0.77472544 0.55907720 0.56263291 1 0.107741 0.000225 0.098648 0.158678 0.000106 0.990199 0.0 +H H20 1 0.44096728 0.22525404 0.93735476 1 0.107283 0.000225 0.098647 0.158819 0.000106 0.989927 0.0 +H H21 1 0.22526429 0.44094490 0.43736470 1 0.107539 0.000225 0.098638 0.15869 0.000106 0.990107 0.0 +H H22 1 0.68278092 0.74456083 0.92602925 1 0.033168 0.000324 0.086205 0.119417 0.000157 1.019844 0.0 +H H23 1 0.74454748 0.68278655 0.42604880 1 0.033012 0.000323 0.086198 0.119427 0.000157 1.019908 0.0 +H H24 1 0.31727741 0.25542890 0.07395250 1 0.033238 0.000323 0.086206 0.119422 0.000157 1.019749 0.0 +H H25 1 0.25544562 0.31724343 0.57395229 1 0.032923 0.000323 0.086229 0.119409 0.000157 1.019885 0.0 +H H26 1 0.79303710 0.22073370 0.53710082 1 0.161456 0.002447 0.1226 0.107745 0.001139 1.057054 0.002 +H H27 1 0.22070926 0.79303411 0.03711553 1 0.160887 0.002449 0.122573 0.107604 0.001139 1.057293 0.002 +H H28 1 0.20698343 0.77926023 0.46289654 1 0.161373 0.002447 0.122523 0.107672 0.001139 1.057149 0.002 +H H29 1 0.77926701 0.20698798 0.96288579 1 0.161272 0.002446 0.122528 0.107683 0.001138 1.057055 0.002 +H H30 1 0.04660523 0.11342041 0.22898379 1 0.201549 0.002103 0.120658 0.109305 0.000979 1.043763 0.002 +H H31 1 0.11340173 0.04658983 0.72900368 1 0.201411 0.002103 0.120659 0.109339 0.000979 1.043788 0.002 +H H32 1 0.95340456 0.88655619 0.77101512 1 0.201393 0.002103 0.120613 0.10928 0.000979 1.043803 0.002 +H H33 1 0.88655722 0.95340218 0.27101631 1 0.20135 0.002103 0.120612 0.109258 0.000979 1.043859 0.002 +H H34 1 0.95325015 0.31598148 0.07953319 1 0.130614 0.001101 0.100786 0.10672 0.00054 1.060219 0.001 +H H35 1 0.31597165 0.95324884 0.57954720 1 0.130818 0.001102 0.100786 0.106673 0.00054 1.06038 0.001 +H H36 1 0.04675605 0.68400971 0.92046932 1 0.130504 0.001101 0.100744 0.106593 0.000539 1.060334 0.001 +H H37 1 0.68399257 0.04675471 0.42047092 1 0.130368 0.001102 0.100738 0.106635 0.00054 1.060444 0.001 +H H38 1 0.63910373 0.40597835 0.52702063 1 0.082331 0.000137 0.104433 0.15806 5.8e-05 0.975032 0.0 +H H39 1 0.40598629 0.63910487 0.02704180 1 0.082154 0.000137 0.10446 0.158109 5.8e-05 0.974744 0.0 +H H40 1 0.36089264 0.59401701 0.47298568 1 0.082001 0.000137 0.10445 0.158032 5.8e-05 0.975048 0.0 +H H41 1 0.59401840 0.36089880 0.97296113 1 0.082189 0.000137 0.104451 0.158113 5.8e-05 0.974807 0.0 +H H42 1 0.56403305 0.45038873 0.41441305 1 0.055752 0.000244 0.089385 0.125733 0.000112 1.042529 0.0 +H H43 1 0.45038332 0.56403891 0.91442582 1 0.05565 0.000244 0.089444 0.125856 0.000112 1.042527 0.0 +H H44 1 0.43595426 0.54963217 0.58560499 1 0.055758 0.000244 0.089381 0.125718 0.000112 1.042468 0.0 +H H45 1 0.54962502 0.43597490 0.08556693 1 0.055696 0.000244 0.089392 0.125697 0.000112 1.042523 0.0 +H H46 1 0.67435265 0.54259135 0.38445200 1 0.056954 0.000303 0.092941 0.134085 0.000149 1.014272 0.0 +H H47 1 0.54259772 0.67435932 0.88444850 1 0.056898 0.000303 0.092933 0.134109 0.000149 1.014168 0.0 +H H48 1 0.32565135 0.45739587 0.61556718 1 0.056932 0.000303 0.092923 0.133998 0.000149 1.014218 0.0 +H H49 1 0.45739308 0.32567167 0.11553093 1 0.057205 0.000303 0.092878 0.134026 0.000149 1.014253 0.0 +C C50 1 0.94456883 0.73201837 0.13338217 1 0.441668 -0.000286 0.037517 0.07776 -0.00061 3.950259 0.0 +C C51 1 0.73202414 0.94457850 0.63338385 1 0.440832 -0.000283 0.037557 0.077756 -0.000607 3.950322 0.0 +C C52 1 0.05543804 0.26797436 0.86662817 1 0.442131 -0.000284 0.037723 0.077987 -0.000606 3.950447 0.0 +C C53 1 0.26797938 0.05543204 0.36661604 1 0.441485 -0.000285 0.037495 0.077636 -0.000608 3.950335 0.0 +C C54 1 0.89338397 0.62658452 0.16140873 1 -0.048452 0.00642 -0.096755 -0.19294 0.00427 4.0176 0.005 +C C55 1 0.62658245 0.89340151 0.66142161 1 -0.048346 0.006417 -0.096832 -0.193123 0.004268 4.017117 0.005 +C C56 1 0.10661103 0.37339679 0.83860048 1 -0.048083 0.006415 -0.09674 -0.192962 0.004266 4.017497 0.005 +C C57 1 0.37341105 0.10661698 0.33858306 1 -0.048451 0.006417 -0.096704 -0.192795 0.004268 4.017319 0.005 +C C58 1 0.79930491 0.64503877 0.11269652 1 -0.214996 -0.003635 0.006896 0.0257 -0.003982 4.015008 -0.003 +C C59 1 0.64505722 0.79931991 0.61268549 1 -0.215713 -0.003636 0.006976 0.025763 -0.003983 4.01462 -0.003 +C C60 1 0.20070331 0.35494628 0.88731157 1 -0.215647 -0.003636 0.006857 0.025663 -0.003983 4.014608 -0.003 +C C61 1 0.35495290 0.20070439 0.38729530 1 -0.215369 -0.003635 0.006886 0.025606 -0.003982 4.015003 -0.003 +C C62 1 0.75419503 0.77190633 0.04115270 1 0.063593 0.006424 -0.005884 0.091735 0.004286 3.947432 0.005 +C C63 1 0.77191393 0.75419597 0.54116391 1 0.064177 0.00642 -0.005911 0.091674 0.004283 3.9477 0.005 +C C64 1 0.24581802 0.22807903 0.95885257 1 0.063563 0.006421 -0.005932 0.091513 0.004284 3.947052 0.005 +C C65 1 0.22808966 0.24581167 0.45883789 1 0.064036 0.006421 -0.00594 0.091686 0.004284 3.947305 0.005 +C C66 1 0.81163898 0.87150234 0.01806644 1 0.429541 -0.000426 0.044902 0.031715 -0.000756 3.873772 0.0 +C C67 1 0.87150113 0.81165693 0.51807494 1 0.430183 -0.000428 0.044935 0.031674 -0.000759 3.873538 0.0 +C C68 1 0.18836082 0.12848025 0.98193959 1 0.429809 -0.000426 0.044936 0.031917 -0.000758 3.873514 0.0 +C C69 1 0.12849654 0.18835437 0.48192855 1 0.429717 -0.000425 0.044948 0.03178 -0.000757 3.873498 0.0 +C C70 1 0.65216198 0.80046958 0.98785031 1 -0.105681 0.00096 -0.23774 -0.415978 0.000704 3.931784 0.001 +C C71 1 0.80045955 0.65217542 0.48786655 1 -0.105262 0.000959 -0.237717 -0.416037 0.000703 3.932101 0.001 +C C72 1 0.34787558 0.19951274 0.01213541 1 -0.105398 0.00096 -0.237825 -0.416189 0.000703 3.931463 0.001 +C C73 1 0.19953301 0.34784720 0.51213133 1 -0.104533 0.00096 -0.237769 -0.416059 0.000703 3.931823 0.001 +C C74 1 0.81062020 0.38235015 0.23163612 1 -0.132052 -0.003693 0.002416 0.0166 -0.004013 3.986624 -0.003 +C C75 1 0.38236433 0.81062778 0.73163818 1 -0.131459 -0.003694 0.002418 0.016193 -0.004015 3.986614 -0.003 +C C76 1 0.18937401 0.61762454 0.76837760 1 -0.131873 -0.003693 0.002239 0.01618 -0.004014 3.986734 -0.003 +C C77 1 0.61762481 0.18938889 0.26835466 1 -0.131483 -0.003692 0.002354 0.016352 -0.004014 3.986997 -0.003 +C C78 1 0.76269335 0.35718181 0.36258980 1 0.001204 0.006378 0.002724 0.106836 0.004267 3.948585 0.005 +C C79 1 0.35717167 0.76269187 0.86261480 1 0.001423 0.006379 0.002645 0.10706 0.004268 3.94853 0.005 +C C80 1 0.23731110 0.64280983 0.63740608 1 0.000577 0.006381 0.002725 0.106871 0.004269 3.948368 0.005 +C C81 1 0.64281074 0.23731091 0.13740201 1 0.00107 0.006376 0.002654 0.10681 0.004266 3.948833 0.005 +C C82 1 0.82236331 0.24411382 0.43567824 1 0.445695 -0.001221 0.048665 0.032944 -0.001488 3.862109 -0.001 +C C83 1 0.24409342 0.82236347 0.93569736 1 0.445599 -0.00122 0.048725 0.033088 -0.001488 3.862383 -0.001 +C C84 1 0.17763698 0.75588700 0.56431567 1 0.445673 -0.001221 0.048655 0.032911 -0.001487 3.862198 -0.001 +C C85 1 0.75587952 0.17764284 0.06431149 1 0.445634 -0.001222 0.048705 0.032932 -0.001489 3.861995 -0.001 +C C86 1 0.96725878 0.18622398 0.26104554 1 0.425171 -0.001271 0.043779 0.087531 -0.001701 3.903631 -0.001 +C C87 1 0.18619977 0.96726193 0.76105852 1 0.424947 -0.001271 0.043752 0.08761 -0.001701 3.903624 -0.001 +C C88 1 0.03274416 0.81375844 0.73895061 1 0.442702 -0.001311 0.043797 0.08751 -0.001703 3.903623 -0.001 +C C89 1 0.81375922 0.03273508 0.23895236 1 0.442621 -0.00131 0.043818 0.087489 -0.001701 3.903882 -0.001 +C C90 1 0.91463246 0.29699826 0.18072916 1 -0.024967 0.006073 -0.089003 -0.166559 0.004047 3.984807 0.005 +C C91 1 0.29697772 0.91463996 0.68074021 1 -0.02498 0.006074 -0.088859 -0.166317 0.004048 3.984484 0.005 +C C92 1 0.08537119 0.70298378 0.81927636 1 -0.041501 0.006111 -0.088883 -0.166257 0.004046 3.984592 0.005 +C C93 1 0.70298472 0.08536700 0.31926776 1 -0.041469 0.006111 -0.088838 -0.166279 0.004047 3.984506 0.005 +C C94 1 0.65393233 0.44348679 0.42599914 1 -0.049631 0.000885 -0.240817 -0.429387 0.000661 3.968259 0.001 +C C95 1 0.44348261 0.65394383 0.92600642 1 -0.049277 0.000885 -0.240855 -0.429662 0.000661 3.968394 0.001 +C C96 1 0.34606490 0.55650634 0.57401404 1 -0.048689 0.000885 -0.240823 -0.429262 0.000661 3.968287 0.001 +C C97 1 0.55651227 0.34607097 0.07398886 1 -0.049936 0.000885 -0.240783 -0.429371 0.000661 3.968045 0.001 +S S98 1 0.17049407 0.82950053 0.24999834 1 3.744013 -0.000411 0.511354 1.399554 -0.000421 6.482152 0.0 +S S99 1 0.82950636 0.17049547 0.74999820 1 3.744439 -0.000411 0.511469 1.39971 -0.000421 6.482528 0.0 +S S100 1 0.73695791 0.51809642 0.13036004 1 0.13786 -0.000913 0.052617 0.027579 -0.001383 2.759095 0.0 +S S101 1 0.51809276 0.73698086 0.63036487 1 0.13809 -0.000914 0.052561 0.027649 -0.001383 2.75956 0.0 +S S102 1 0.26308256 0.48188748 0.86962154 1 0.137809 -0.000913 0.05284 0.027906 -0.001383 2.759026 0.0 +S S103 1 0.48189339 0.26307667 0.36960276 1 0.137842 -0.000914 0.052667 0.027706 -0.001383 2.759399 0.0 +N N104 1 0.90640328 0.85206690 0.06015594 1 -1.234983 0.09826 -0.349966 -0.224302 0.06565 3.624065 0.086 +N N105 1 0.85208383 0.90641497 0.56016311 1 -1.234666 0.098223 -0.350053 -0.224193 0.065626 3.624085 0.086 +N N106 1 0.09358798 0.14791410 0.93985091 1 -1.234758 0.098215 -0.35016 -0.224499 0.065621 3.62427 0.086 +N N107 1 0.14792546 0.09359274 0.43983959 1 -1.234942 0.098226 -0.350048 -0.224307 0.065628 3.624199 0.086 +N N108 1 0.92010381 0.16088189 0.38649277 1 -1.224486 0.093379 -0.340625 -0.200434 0.062651 3.628271 0.082 +N N109 1 0.16086316 0.92009620 0.88650335 1 -1.224478 0.093389 -0.340708 -0.200611 0.062656 3.628708 0.082 +N N110 1 0.07989957 0.83911375 0.61350116 1 -1.224587 0.093365 -0.34056 -0.200303 0.062643 3.628607 0.082 +N N111 1 0.83911033 0.07989679 0.11350657 1 -1.224386 0.093354 -0.340562 -0.200226 0.062635 3.628477 0.082 +O O112 1 0.07352438 0.86557384 0.18700021 1 -1.350819 -0.000602 -0.392904 -0.732848 -0.000948 2.259092 0.0 +O O113 1 0.86559828 0.07352224 0.68698628 1 -1.350887 -0.000602 -0.392996 -0.733026 -0.000947 2.258809 0.0 +O O114 1 0.92645615 0.13443422 0.81300733 1 -1.350669 -0.000602 -0.392855 -0.732813 -0.000948 2.259357 0.0 +O O115 1 0.13442724 0.92647019 0.31300495 1 -1.350684 -0.000601 -0.392939 -0.73291 -0.000947 2.258758 0.0 +O O116 1 0.16147724 0.69764454 0.34781464 1 -1.366588 0.002189 -0.40567 -0.69881 0.001408 2.085248 0.002 +O O117 1 0.69763991 0.16146152 0.84780009 1 -1.36695 0.00219 -0.405759 -0.698892 0.001408 2.085315 0.002 +O O118 1 0.83850583 0.30234899 0.65219288 1 -1.366666 0.002188 -0.405678 -0.698806 0.001407 2.0855 0.002 +O O119 1 0.30234805 0.83851663 0.15219256 1 -1.366617 0.002188 -0.405651 -0.698744 0.001406 2.085411 0.002 diff --git a/qmof_database/relaxed_structures/qmof-fd19c90.cif b/qmof_database/relaxed_structures/qmof-fd19c90.cif new file mode 100644 index 0000000000000000000000000000000000000000..0459874ae1238de409cb6a9e787d9af7879e9973 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-fd19c90.cif @@ -0,0 +1,99 @@ +# generated using pymatgen +data_CdH7C11N2O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.24759190 +_cell_length_b 8.38193642 +_cell_length_c 8.76965727 +_cell_angle_alpha 107.29297970 +_cell_angle_beta 107.52219609 +_cell_angle_gamma 103.06037206 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH7C11N2O5 +_chemical_formula_sum 'Cd2 H14 C22 N4 O10' +_cell_volume 517.79747479 +_cell_formula_units_Z 2 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cd Cd0 1 0.08413130 0.30667022 0.10032343 1 0 1.218588 0 1.570519 0 0 1.030478 0 2.014911 0 0 1.088861 0 1.959149 0 0 0.798274 0.988679 0 2.053314 0 +Cd Cd1 1 0.91586846 0.69333088 0.89967791 1 0 1.218582 0 1.570515 0 0 1.030471 0 2.014899 0 0 1.088852 0 1.959138 0 0 0.798273 0.988672 0 2.053301 0 +H H2 1 0.64906436 0.27688783 0.87373342 1 0 0.392653 0 0.884188 0 0 0.368668 0 0.955637 0 0 0.378432 0 0.944455 0 0 0.30325 0.361801 0 0.963398 0 +H H3 1 0.35093621 0.72311194 0.12626777 1 0 0.392655 0 0.884187 0 0 0.368668 0 0.955642 0 0 0.378432 0 0.94446 0 0 0.303248 0.361801 0 0.963403 0 +H H4 1 0.76638033 0.41672238 0.54720478 1 0 0.318725 0 0.916955 0 0 0.298253 0 0.979695 0 0 0.307018 0 0.972216 0 0 0.316846 0.292089 0 0.985035 0 +H H5 1 0.23361885 0.58327340 0.45279145 1 0 0.318685 0 0.917013 0 0 0.298184 0 0.979791 0 0 0.306953 0 0.972316 0 0 0.316833 0.292021 0 0.985129 0 +H H6 1 0.35382295 0.12666806 0.04396421 1 0 0.116023 0 0.968184 0 0 0.125543 0 1.026051 0 0 0.128877 0 1.023916 0 0 0.117418 0.1231 0 1.027736 0 +H H7 1 0.64617301 0.87333304 0.95603261 1 0 0.115949 0 0.968384 0 0 0.125555 0 1.026143 0 0 0.128856 0 1.024047 0 0 0.117397 0.123112 0 1.027828 0 +H H8 1 0.69958962 0.17224196 0.26277319 1 0 0.120387 0 0.952697 0 0 0.131662 0 1.009697 0 0 0.134425 0 1.008287 0 0 0.127521 0.129611 0 1.010881 0 +H H9 1 0.30040703 0.82775382 0.73722118 1 0 0.120337 0 0.952709 0 0 0.131627 0 1.0097 0 0 0.13439 0 1.008289 0 0 0.127495 0.129589 0 1.010868 0 +H H10 1 0.96649566 0.26363399 0.45101449 1 0 0.101896 0 0.974297 0 0 0.107918 0 1.047689 0 0 0.11181 0 1.044344 0 0 0.100975 0.105067 0 1.050258 0 +H H11 1 0.03350585 0.73636844 0.54898659 1 0 0.10188 0 0.974317 0 0 0.107895 0 1.04771 0 0 0.111786 0 1.044366 0 0 0.100973 0.105043 0 1.050282 0 +H H12 1 0.34661920 0.98864910 0.43921070 1 0 0.136508 0 0.954563 0 0 0.141824 0 1.022044 0 0 0.146573 0 1.018294 0 0 0.110257 0.138378 0 1.024848 0 +H H13 1 0.65338183 0.01135200 0.56079214 1 0 0.136511 0 0.954576 0 0 0.14184 0 1.022022 0 0 0.146579 0 1.018299 0 0 0.110256 0.138393 0 1.024826 0 +H H14 1 0.41890671 0.38617495 0.92259192 1 0 0.105831 0 0.991618 0 0 0.113622 0 1.062461 0 0 0.117143 0 1.059791 0 0 0.100417 0.111103 0 1.064359 0 +H H15 1 0.58109305 0.61382614 0.07741056 1 0 0.105792 0 0.991678 0 0 0.113619 0 1.062473 0 0 0.117136 0 1.059815 0 0 0.100421 0.1111 0 1.064372 0 +C C16 1 0.50270925 0.43078835 0.42906521 1 0 0.271079 0 3.764302 0 0 0.240582 0 4.032987 0 0 0.252727 0 4.049274 0 0 0.219889 0.232564 0 4.021718 0 +C C17 1 0.49728959 0.56921009 0.57093169 1 0 0.271161 0 3.764181 0 0 0.240615 0 4.032888 0 0 0.252765 0 4.049187 0 0 0.219919 0.232597 0 4.021619 0 +C C18 1 0.43705764 0.22107629 0.17664077 1 0 0.006784 0 3.721168 0 0 -0.026043 0 3.989834 0 0 -0.024611 0 4.009466 0 0 -0.002708 -0.02707 0 3.976593 0 +C C19 1 0.56293912 0.77892347 0.82335591 1 0 0.006712 0 3.72149 0 0 -0.026193 0 3.990168 0 0 -0.024733 0 4.009813 0 0 -0.002734 -0.02722 0 3.97693 0 +C C20 1 0.60611785 0.23995540 0.28479082 1 0 0.034184 0 3.636315 0 0 -0.00806 0 3.900945 0 0 -0.005166 0 3.917768 0 0 0.015803 -0.009949 0 3.889753 0 +C C21 1 0.39388133 0.76004038 0.71520541 1 0 0.03435 0 3.636348 0 0 -0.007917 0 3.90098 0 0 -0.005013 0 3.917797 0 0 0.015889 -0.009816 0 3.889777 0 +C C22 1 0.18456551 0.33740560 0.69789480 1 0 -0.050196 0 3.803458 0 0 -0.024215 0 4.041055 0 0 -0.031838 0 4.064239 0 0 -0.02504 -0.019278 0 4.025417 0 +C C23 1 0.81543552 0.66259551 0.30210691 1 0 -0.050219 0 3.803533 0 0 -0.024258 0 4.041151 0 0 -0.031882 0 4.064335 0 0 -0.025071 -0.019319 0 4.025509 0 +C C24 1 0.08755467 0.24176196 0.51889817 1 0 -0.092268 0 3.711317 0 0 -0.139616 0 3.976073 0 0 -0.138343 0 3.995167 0 0 -0.095547 -0.14028 0 3.96321 0 +C C25 1 0.91244637 0.75823914 0.48110240 1 0 -0.09223 0 3.711321 0 0 -0.139575 0 3.976052 0 0 -0.1383 0 3.995143 0 0 -0.095537 -0.140239 0 3.963191 0 +C C26 1 0.14482049 0.11385656 0.42862357 1 0 -0.06049 0 3.803836 0 0 -0.033718 0 4.041589 0 0 -0.041595 0 4.065406 0 0 -0.025181 -0.028608 0 4.0255 0 +C C27 1 0.85518055 0.88614454 0.57137813 1 0 -0.06045 0 3.803829 0 0 -0.033642 0 4.041508 0 0 -0.041514 0 4.065321 0 0 -0.025173 -0.028534 0 4.02542 0 +C C28 1 0.30299651 0.08699486 0.51326971 1 0 -0.16239 0 3.632862 0 0 -0.199848 0 3.888068 0 0 -0.201256 0 3.904538 0 0 -0.093157 -0.198654 0 3.877036 0 +C C29 1 0.69700406 0.91300490 0.48673262 1 0 -0.162397 0 3.632954 0 0 -0.199873 0 3.888139 0 0 -0.201283 0 3.9046 0 0 -0.093144 -0.198679 0 3.877109 0 +C C30 1 0.40794680 0.19306095 0.68974067 1 0 0.324608 0 3.837851 0 0 0.321407 0 4.102716 0 0 0.330598 0 4.119019 0 0 0.077913 0.314762 0 4.091676 0 +C C31 1 0.59205551 0.80694015 0.31026254 1 0 0.324556 0 3.837962 0 0 0.321386 0 4.102795 0 0 0.330579 0 4.119097 0 0 0.077902 0.314742 0 4.091753 0 +C C32 1 0.34439774 0.31300572 0.78303495 1 0 -0.200746 0 3.704816 0 0 -0.236321 0 3.957927 0 0 -0.238895 0 3.977253 0 0 -0.103868 -0.234332 0 3.944973 0 +C C33 1 0.65560283 0.68699405 0.21696624 1 0 -0.2007 0 3.704865 0 0 -0.236313 0 3.957971 0 0 -0.238887 0 3.977293 0 0 -0.103865 -0.234324 0 3.945017 0 +C C34 1 0.11616144 0.46146055 0.79981492 1 0 0.682868 0 3.863317 0 0 0.625679 0 4.155739 0 0 0.6618 0 4.146778 0 0 0.215979 0.60107 0 4.161109 0 +C C35 1 0.88383787 0.53853922 0.20018477 1 0 0.682815 0 3.863372 0 0 0.625649 0 4.155755 0 0 0.661772 0 4.146793 0 0 0.215975 0.60104 0 4.161124 0 +C C36 1 0.03673124 0.00494372 0.23866970 1 0 0.65334 0 3.908547 0 0 0.600917 0 4.196928 0 0 0.636061 0 4.190873 0 0 0.207535 0.577023 0 4.200122 0 +C C37 1 0.96326979 0.99505738 0.76133200 1 0 0.653288 0 3.908665 0 0 0.600869 0 4.19702 0 0 0.636011 0 4.190967 0 0 0.207523 0.576975 0 4.200212 0 +N N38 1 0.37302039 0.33983679 0.26605428 1 0 -0.456804 0 3.197476 0 0 -0.383912 0 3.481722 0 0 -0.406716 0 3.499921 0 0 -0.354901 -0.36809 0 3.468925 0 +N N39 1 0.62698019 0.66016299 0.73394349 1 0 -0.456776 0 3.197383 0 0 -0.383879 0 3.481666 0 0 -0.406679 0 3.499856 0 0 -0.354897 -0.368056 0 3.468868 0 +N N40 1 0.64454486 0.37064191 0.44182381 1 0 -0.301697 0 3.413681 0 0 -0.23578 0 3.643178 0 0 -0.251416 0 3.657794 0 0 -0.367138 -0.225422 0 3.633465 0 +N N41 1 0.35545352 0.62935520 0.55817257 1 0 -0.301725 0 3.413669 0 0 -0.235755 0 3.643171 0 0 -0.251416 0 3.657813 0 0 -0.367164 -0.225396 0 3.63346 0 +O O42 1 0.18778770 0.52668821 0.96569241 1 0 -0.689672 0 2.025841 0 0 -0.622118 0 2.276359 0 0 -0.648504 0 2.26193 0 0 -0.324019 -0.603542 0 2.28562 0 +O O43 1 0.81221252 0.47331422 0.03430944 1 0 -0.689632 0 2.025906 0 0 -0.622088 0 2.27642 0 0 -0.648468 0 2.261976 0 0 -0.324006 -0.603507 0 2.285673 0 +O O44 1 0.56753005 0.17241519 0.76406705 1 0 -0.521109 0 2.13609 0 0 -0.47111 0 2.347037 0 0 -0.490093 0 2.340221 0 0 -0.353586 -0.457466 0 2.351361 0 +O O45 1 0.43247052 0.82758458 0.23593414 1 0 -0.521096 0 2.136064 0 0 -0.471108 0 2.347006 0 0 -0.490094 0 2.340191 0 0 -0.353588 -0.457464 0 2.351329 0 +O O46 1 0.05921823 0.85694583 0.17692329 1 0 -0.618745 0 2.075085 0 0 -0.539102 0 2.327404 0 0 -0.571729 0 2.318734 0 0 -0.311628 -0.516274 0 2.332576 0 +O O47 1 0.94078234 0.14305394 0.82307789 1 0 -0.618738 0 2.075108 0 0 -0.539113 0 2.327438 0 0 -0.57174 0 2.318768 0 0 -0.311636 -0.516285 0 2.33261 0 +O O48 1 0.92983615 0.06270724 0.14936718 1 0 -0.678288 0 2.002829 0 0 -0.614009 0 2.25489 0 0 -0.641192 0 2.242356 0 0 -0.336208 -0.594796 0 2.26284 0 +O O49 1 0.07016442 0.93729253 0.85063401 1 0 -0.67828 0 2.002864 0 0 -0.613994 0 2.254916 0 0 -0.641182 0 2.242391 0 0 -0.336198 -0.59478 0 2.262867 0 +O O50 1 0.98392453 0.49990327 0.71507523 1 0 -0.651059 0 2.059082 0 0 -0.572694 0 2.314672 0 0 -0.602955 0 2.301762 0 0 -0.319091 -0.551485 0 2.322764 0 +O O51 1 0.01607604 0.50009650 0.28492596 1 0 -0.651041 0 2.059081 0 0 -0.572676 0 2.314662 0 0 -0.602938 0 2.301753 0 0 -0.319097 -0.551467 0 2.322754 0 diff --git a/qmof_database/relaxed_structures/qmof-fe766fb.cif b/qmof_database/relaxed_structures/qmof-fe766fb.cif new file mode 100644 index 0000000000000000000000000000000000000000..7434dc106c20fc9918fbe7c06ed7dc4b6fc6308b --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-fe766fb.cif @@ -0,0 +1,141 @@ +# generated using pymatgen +data_ZnH12C22N4(ClO3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.30489197 +_cell_length_b 9.07885475 +_cell_length_c 15.29664971 +_cell_angle_alpha 90.00032332 +_cell_angle_beta 92.49365954 +_cell_angle_gamma 89.99937165 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH12C22N4(ClO3)2 +_chemical_formula_sum 'Zn2 H24 C44 N8 Cl4 O12' +_cell_volume 1013.51395732 +_cell_formula_units_Z 2 +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 + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.50000113 0.00000240 0.50000281 1 0 1.138242 0 1.763489 0 0 0.980006 0 2.214401 0 0 1.028506 0 2.156417 0 0 0.683428 0.942238 0 2.257579 0 +Zn Zn1 1 0.99999698 0.50000376 0.50000123 1 0 1.138268 0 1.763123 0 0 0.979968 0 2.214049 0 0 1.028476 0 2.156055 0 0 0.683482 0.942201 0 2.25722 0 +H H2 1 0.35439326 0.50438109 0.61317655 1 0 0.121606 0 0.992017 0 0 0.127107 0 1.05943 0 0 0.131475 0 1.058518 0 0 0.104842 0.123832 0 1.060604 0 +H H3 1 0.14559578 0.00438945 0.38681752 1 0 0.121766 0 0.991936 0 0 0.127241 0 1.059302 0 0 0.131611 0 1.058388 0 0 0.104885 0.123963 0 1.060479 0 +H H4 1 0.64559426 0.49562098 0.38682580 1 0 0.121609 0 0.991959 0 0 0.127098 0 1.059389 0 0 0.131466 0 1.058479 0 0 0.104858 0.123823 0 1.06056 0 +H H5 1 0.85439043 0.99561703 0.61318153 1 0 0.121676 0 0.992108 0 0 0.127172 0 1.059468 0 0 0.131543 0 1.058553 0 0 0.104838 0.123895 0 1.060644 0 +H H6 1 0.52980031 0.72760735 0.74513883 1 0 0.095783 0 0.958384 0 0 0.103075 0 1.026193 0 0 0.10599 0 1.022626 0 0 0.104566 0.101615 0 1.027474 0 +H H7 1 0.97020725 0.22762253 0.25485901 1 0 0.095718 0 0.9584 0 0 0.103069 0 1.026162 0 0 0.105985 0 1.022594 0 0 0.104539 0.101606 0 1.027451 0 +H H8 1 0.47019544 0.27238481 0.25486372 1 0 0.095711 0 0.958352 0 0 0.102995 0 1.026199 0 0 0.10591 0 1.022632 0 0 0.104565 0.101533 0 1.027486 0 +H H9 1 0.02979403 0.77238285 0.74514040 1 0 0.095655 0 0.958393 0 0 0.102972 0 1.026194 0 0 0.105891 0 1.022627 0 0 0.104537 0.101512 0 1.027478 0 +H H10 1 0.34705351 0.31824118 0.66961185 1 0 0.112708 0 0.975636 0 0 0.119184 0 1.039106 0 0 0.122733 0 1.035864 0 0 0.125998 0.116391 0 1.041936 0 +H H11 1 0.15294782 0.81825611 0.33038422 1 0 0.112729 0 0.975632 0 0 0.119174 0 1.039183 0 0 0.122723 0 1.035941 0 0 0.125988 0.11638 0 1.042012 0 +H H12 1 0.65294093 0.68175428 0.33038675 1 0 0.112721 0 0.975686 0 0 0.11916 0 1.039217 0 0 0.122709 0 1.035975 0 0 0.125969 0.116367 0 1.042047 0 +H H13 1 0.84705343 0.18174706 0.66961650 1 0 0.112733 0 0.975682 0 0 0.119151 0 1.039244 0 0 0.122703 0 1.035998 0 0 0.12597 0.116357 0 1.042076 0 +H H14 1 0.64099624 0.10827198 0.94194575 1 0 0.125978 0 0.950722 0 0 0.132795 0 1.015251 0 0 0.136785 0 1.012834 0 0 0.10407 0.129814 0 1.017282 0 +H H15 1 0.85901282 0.60827911 0.05805566 1 0 0.125858 0 0.95081 0 0 0.132667 0 1.015349 0 0 0.136657 0 1.012931 0 0 0.104039 0.129686 0 1.017384 0 +H H16 1 0.35902291 0.89172018 0.05805018 1 0 0.125851 0 0.950777 0 0 0.132673 0 1.015279 0 0 0.136664 0 1.012861 0 0 0.104036 0.129689 0 1.017318 0 +H H17 1 0.14099662 0.39171856 0.94194788 1 0 0.125873 0 0.950843 0 0 0.132715 0 1.015317 0 0 0.136706 0 1.012896 0 0 0.104045 0.129702 0 1.017385 0 +H H18 1 0.36417900 0.04915219 0.68761051 1 0 0.127555 0 0.961522 0 0 0.132355 0 1.026837 0 0 0.135977 0 1.025062 0 0 0.110462 0.129539 0 1.028347 0 +H H19 1 0.13582026 0.54916269 0.31239311 1 0 0.127579 0 0.961444 0 0 0.132414 0 1.026664 0 0 0.136036 0 1.024899 0 0 0.110455 0.129595 0 1.028177 0 +H H20 1 0.63581812 0.95084548 0.31239207 1 0 0.127554 0 0.96142 0 0 0.132427 0 1.026616 0 0 0.13605 0 1.024838 0 0 0.110451 0.129607 0 1.028128 0 +H H21 1 0.86418370 0.45084379 0.68760964 1 0 0.127539 0 0.961485 0 0 0.1324 0 1.02669 0 0 0.136022 0 1.024916 0 0 0.110454 0.129583 0 1.028202 0 +H H22 1 0.51376955 0.94059282 0.82415121 1 0 0.078699 0 0.981335 0 0 0.085489 0 1.053649 0 0 0.088125 0 1.051344 0 0 0.092697 0.084359 0 1.053947 0 +H H23 1 0.98623105 0.44060819 0.17584913 1 0 0.078737 0 0.981438 0 0 0.085578 0 1.053679 0 0 0.088207 0 1.051393 0 0 0.092766 0.084454 0 1.053959 0 +H H24 1 0.48624140 0.05939494 0.17584321 1 0 0.078727 0 0.981397 0 0 0.085555 0 1.053644 0 0 0.08819 0 1.051347 0 0 0.09274 0.084432 0 1.053923 0 +H H25 1 0.01377424 0.55939389 0.82415627 1 0 0.078727 0 0.981444 0 0 0.085572 0 1.053674 0 0 0.088194 0 1.051413 0 0 0.092722 0.084448 0 1.053954 0 +C C26 1 0.41643728 0.72957098 0.58469407 1 0 0.299554 0 3.726017 0 0 0.290679 0 3.980114 0 0 0.311563 0 3.985395 0 0 0.131702 0.277044 0 3.975739 0 +C C27 1 0.08355845 0.22958016 0.41529699 1 0 0.299503 0 3.726083 0 0 0.290597 0 3.980136 0 0 0.311472 0 3.985433 0 0 0.131575 0.276964 0 3.975759 0 +C C28 1 0.58354752 0.27042889 0.41530756 1 0 0.299518 0 3.726307 0 0 0.290769 0 3.980137 0 0 0.311658 0 3.985399 0 0 0.131636 0.277136 0 3.975764 0 +C C29 1 0.91642915 0.77042962 0.58470078 1 0 0.299576 0 3.726012 0 0 0.290694 0 3.980087 0 0 0.311567 0 3.985379 0 0 0.131707 0.27706 0 3.975712 0 +C C30 1 0.33744545 0.71497431 0.48972708 1 0 0.591013 0 3.879281 0 0 0.54175 0 4.172531 0 0 0.573241 0 4.163582 0 0 0.209964 0.519565 0 4.177965 0 +C C31 1 0.16254078 0.21499033 0.51026958 1 0 0.591114 0 3.878731 0 0 0.54187 0 4.171938 0 0 0.57337 0 4.162983 0 0 0.209963 0.519681 0 4.17738 0 +C C32 1 0.66254347 0.28502446 0.51027334 1 0 0.590895 0 3.879536 0 0 0.541688 0 4.172639 0 0 0.573183 0 4.163684 0 0 0.209974 0.519497 0 4.178075 0 +C C33 1 0.83745229 0.78501946 0.48972898 1 0 0.591074 0 3.878945 0 0 0.541839 0 4.172176 0 0 0.57334 0 4.163219 0 0 0.209981 0.51965 0 4.177614 0 +C C34 1 0.41213591 0.60474275 0.64130720 1 0 -0.187619 0 3.698148 0 0 -0.218402 0 3.965354 0 0 -0.236755 0 3.98724 0 0 -0.112624 -0.206445 0 3.950489 0 +C C35 1 0.08786971 0.10475245 0.35868238 1 0 -0.187867 0 3.698397 0 0 -0.218573 0 3.965591 0 0 -0.236923 0 3.987476 0 0 -0.112622 -0.206616 0 3.950728 0 +C C36 1 0.58785021 0.39525382 0.35869708 1 0 -0.187644 0 3.6982 0 0 -0.218459 0 3.965363 0 0 -0.236816 0 3.987246 0 0 -0.112667 -0.2065 0 3.950496 0 +C C37 1 0.91211516 0.89525733 0.64131467 1 0 -0.187822 0 3.698251 0 0 -0.218549 0 3.965409 0 0 -0.236901 0 3.987293 0 0 -0.112584 -0.206591 0 3.950545 0 +C C38 1 0.56899680 0.30325028 0.86883949 1 0 0.320528 0 3.761638 0 0 0.30066 0 4.024663 0 0 0.313302 0 4.041606 0 0 0.210764 0.293358 0 4.012626 0 +C C39 1 0.93100020 0.80326079 0.13115638 1 0 0.320312 0 3.76198 0 0 0.30033 0 4.025126 0 0 0.312969 0 4.04208 0 0 0.210576 0.293048 0 4.013062 0 +C C40 1 0.43100859 0.69673967 0.13116003 1 0 0.320131 0 3.762082 0 0 0.300248 0 4.02522 0 0 0.312891 0 4.042171 0 0 0.210567 0.292966 0 4.013156 0 +C C41 1 0.06900381 0.19673908 0.86884375 1 0 0.320209 0 3.761912 0 0 0.30023 0 4.025067 0 0 0.312872 0 4.042015 0 0 0.21046 0.292933 0 4.013017 0 +C C42 1 0.48227649 0.61738982 0.72598619 1 0 -0.011767 0 3.742462 0 0 -0.034825 0 4.004387 0 0 -0.021209 0 4.018627 0 0 -0.064178 -0.042928 0 3.993505 0 +C C43 1 0.01773033 0.11740152 0.27400346 1 0 -0.011487 0 3.74274 0 0 -0.034648 0 4.004615 0 0 -0.021032 0 4.01885 0 0 -0.06415 -0.042758 0 3.993742 0 +C C44 1 0.51771928 0.38260675 0.27401505 1 0 -0.011587 0 3.74245 0 0 -0.034666 0 4.004341 0 0 -0.021057 0 4.018603 0 0 -0.064151 -0.042774 0 3.993472 0 +C C45 1 0.98226817 0.88260165 0.72599785 1 0 -0.011447 0 3.742304 0 0 -0.03453 0 4.004221 0 0 -0.020916 0 4.018457 0 0 -0.064154 -0.042643 0 3.993357 0 +C C46 1 0.51278830 0.51302222 0.79254930 1 0 0.015929 0 3.77878 0 0 0.000711 0 4.038664 0 0 -0.008571 0 4.066022 0 0 0.070284 0.006305 0 4.020143 0 +C C47 1 0.98721803 0.01303568 0.20744387 1 0 0.015727 0 3.778835 0 0 0.000546 0 4.038609 0 0 -0.008733 0 4.065962 0 0 0.070299 0.006142 0 4.020088 0 +C C48 1 0.48720740 0.48696884 0.20745586 1 0 0.015721 0 3.778905 0 0 0.000628 0 4.038685 0 0 -0.008661 0 4.066052 0 0 0.0702 0.006218 0 4.020171 0 +C C49 1 0.01278464 0.98696969 0.79255427 1 0 0.015794 0 3.778661 0 0 0.000502 0 4.038611 0 0 -0.00878 0 4.065967 0 0 0.070306 0.006098 0 4.020088 0 +C C50 1 0.59898961 0.53701205 0.87674249 1 0 0.207966 0 3.862012 0 0 0.194575 0 4.165085 0 0 0.207263 0 4.182027 0 0 0.133412 0.186524 0 4.153452 0 +C C51 1 0.90101229 0.03702217 0.12325066 1 0 0.20804 0 3.861878 0 0 0.194604 0 4.164973 0 0 0.207289 0 4.181917 0 0 0.133395 0.186554 0 4.153339 0 +C C52 1 0.40100747 0.46297681 0.12326205 1 0 0.207853 0 3.8622 0 0 0.194425 0 4.165275 0 0 0.207114 0 4.18222 0 0 0.133317 0.186374 0 4.153645 0 +C C53 1 0.09899862 0.96297660 0.87674638 1 0 0.208068 0 3.861668 0 0 0.194656 0 4.1648 0 0 0.207344 0 4.18174 0 0 0.133434 0.186604 0 4.153169 0 +C C54 1 0.41528261 0.26905103 0.72695213 1 0 0.096708 0 3.58065 0 0 0.052795 0 3.842047 0 0 0.060358 0 3.855573 0 0 0.049226 0.046389 0 3.834257 0 +C C55 1 0.08473448 0.76906381 0.27304154 1 0 0.096856 0 3.580358 0 0 0.05275 0 3.841861 0 0 0.060326 0 3.855375 0 0 0.049062 0.046342 0 3.834073 0 +C C56 1 0.58472967 0.73094443 0.27304494 1 0 0.096751 0 3.580592 0 0 0.05283 0 3.842065 0 0 0.060392 0 3.855605 0 0 0.049231 0.046424 0 3.834273 0 +C C57 1 0.91527229 0.23094157 0.72695735 1 0 0.096744 0 3.580586 0 0 0.052746 0 3.842026 0 0 0.060319 0 3.855532 0 0 0.049202 0.04634 0 3.834237 0 +C C58 1 0.57769185 0.15087095 0.88144751 1 0 -0.166601 0 3.696129 0 0 -0.188716 0 3.955395 0 0 -0.195165 0 3.973245 0 0 -0.086734 -0.185847 0 3.94381 0 +C C59 1 0.92230848 0.65088582 0.11855055 1 0 -0.16637 0 3.696068 0 0 -0.188465 0 3.955349 0 0 -0.194919 0 3.973205 0 0 -0.086644 -0.185601 0 3.943761 0 +C C60 1 0.42230805 0.84911790 0.11855187 1 0 -0.166288 0 3.696153 0 0 -0.188396 0 3.955404 0 0 -0.194846 0 3.97326 0 0 -0.086632 -0.18553 0 3.943815 0 +C C61 1 0.07769824 0.34911515 0.88145161 1 0 -0.166344 0 3.695969 0 0 -0.188438 0 3.955192 0 0 -0.194886 0 3.973042 0 0 -0.086589 -0.185543 0 3.943624 0 +C C62 1 0.42320165 0.11910483 0.73915085 1 0 -0.110879 0 3.719116 0 0 -0.132419 0 3.991538 0 0 -0.138523 0 4.011155 0 0 -0.090076 -0.128202 0 3.979136 0 +C C63 1 0.07682009 0.61911756 0.26084702 1 0 -0.111016 0 3.718863 0 0 -0.132526 0 3.991362 0 0 -0.138595 0 4.010882 0 0 -0.090037 -0.128313 0 3.978978 0 +C C64 1 0.57681750 0.88089284 0.26084573 1 0 -0.110918 0 3.719058 0 0 -0.132501 0 3.991445 0 0 -0.138604 0 4.011057 0 0 -0.090118 -0.128284 0 3.979045 0 +C C65 1 0.92317976 0.38088892 0.73915563 1 0 -0.110884 0 3.719075 0 0 -0.132433 0 3.991451 0 0 -0.138533 0 4.011062 0 0 -0.090084 -0.128217 0 3.979052 0 +C C66 1 0.50700281 0.05952683 0.81574923 1 0 -0.006785 0 3.730588 0 0 -0.030551 0 3.993781 0 0 -0.026772 0 4.012275 0 0 -0.079335 -0.032498 0 3.980771 0 +C C67 1 0.99300828 0.55953729 0.18425075 1 0 -0.006829 0 3.730373 0 0 -0.030644 0 3.993481 0 0 -0.026861 0 4.011979 0 0 -0.079368 -0.032593 0 3.980481 0 +C C68 1 0.49300675 0.94046423 0.18424646 1 0 -0.006863 0 3.730609 0 0 -0.0306 0 3.993659 0 0 -0.026823 0 4.012151 0 0 -0.079307 -0.032546 0 3.980657 0 +C C69 1 0.00699567 0.44046478 0.81575265 1 0 -0.00686 0 3.73048 0 0 -0.030649 0 3.993565 0 0 -0.026874 0 4.012046 0 0 -0.079321 -0.032596 0 3.980555 0 +N N70 1 0.49144902 0.35913615 0.79006236 1 0 -0.096783 0 3.564176 0 0 -0.006096 0 3.761926 0 0 -0.018475 0 3.790307 0 0 -0.202881 0.002668 0 3.742605 0 +N N71 1 0.00855320 0.85914789 0.20993060 1 0 -0.096899 0 3.56395 0 0 -0.005977 0 3.761495 0 0 -0.01836 0 3.789875 0 0 -0.202825 0.00278 0 3.742174 0 +N N72 1 0.50855638 0.64085601 0.20993651 1 0 -0.096593 0 3.563869 0 0 -0.005996 0 3.761703 0 0 -0.01838 0 3.79009 0 0 -0.202762 0.002765 0 3.74238 0 +N N73 1 0.99144534 0.14085638 0.79006875 1 0 -0.096801 0 3.564026 0 0 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