diff --git a/qmof_database/relaxed_structures/qmof-0003ae4.cif b/qmof_database/relaxed_structures/qmof-0003ae4.cif new file mode 100644 index 0000000000000000000000000000000000000000..36c5d3534682aab2a05b355cf39f3e973831ca23 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-0003ae4.cif @@ -0,0 +1,64 @@ +# generated using pymatgen +data_LiH2C2O3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.98876705 +_cell_length_b 7.98277077 +_cell_length_c 8.20806257 +_cell_angle_alpha 80.07932016 +_cell_angle_beta 72.32101604 +_cell_angle_gamma 71.75939139 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural LiH2C2O3 +_chemical_formula_sum 'Li4 H8 C8 O12' +_cell_volume 294.71279215 +_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 +Li Li0 1 0.39217449 0.07123300 0.58172779 1 0 0.530455 0.800879 0 0.53624 0 +Li Li1 1 0.04581991 0.92822006 0.41798137 1 0 0.530394 0.801346 0 0.535415 0 +Li Li2 1 0.52574979 0.58620063 0.05512731 1 0 0.531848 0.803774 0 0.530779 0 +Li Li3 1 0.16829911 0.41378675 0.94460870 1 0 0.531821 0.803077 0 0.531969 0 +H H4 1 0.33934166 0.89544933 0.88978192 1 0 0.316518 0.362204 0 0.978206 0 +H H5 1 0.12428439 0.10577075 0.11077167 1 0 0.316084 0.362744 0 0.977487 0 +H H6 1 0.32779492 0.39699002 0.62103883 1 0 0.313124 0.354383 0 0.992283 0 +H H7 1 0.34518868 0.60301711 0.37847591 1 0 0.313285 0.355831 0 0.991619 0 +H H8 1 0.89201760 0.31884573 0.50402383 1 0 0.138258 0.086872 0 0.972125 0 +H H9 1 0.71421275 0.68080806 0.49601973 1 0 0.138488 0.087165 0 0.972052 0 +H H10 1 0.85174062 0.81998119 0.01419396 1 0 0.134058 0.080299 0 1.002046 0 +H H11 1 0.68714417 0.17911355 0.98563384 1 0 0.132914 0.078102 0 1.002458 0 +C C12 1 0.74540839 0.44302175 0.73693482 1 0 0.242539 0.623005 0 4.144844 0 +C C13 1 0.92460508 0.55695986 0.26304398 1 0 0.242335 0.620502 0 4.145594 0 +C C14 1 0.96001174 0.41003210 0.55906881 1 0 0.018473 0.045044 0 3.84224 0 +C C15 1 0.92858600 0.58978818 0.44098172 1 0 0.016752 0.045898 0 3.84045 0 +C C16 1 0.86488295 0.95782275 0.76933699 1 0 0.244624 0.628817 0 4.140186 0 +C C17 1 0.59307646 0.04218946 0.23086545 1 0 0.244033 0.63064 0 4.140741 0 +C C18 1 0.69112480 0.91301454 0.95131802 1 0 0.017105 0.042648 0 3.856295 0 +C C19 1 0.55613342 0.08660555 0.04891635 1 0 0.017042 0.043593 0 3.854865 0 +O O20 1 0.83418192 0.45673629 0.86219789 1 0 -0.430992 -0.703367 0 2.234662 0 +O O21 1 0.15227141 0.54356150 0.13781123 1 0 -0.431873 -0.703597 0 2.235357 0 +O O22 1 0.47864859 0.45808130 0.74909825 1 0 -0.363666 -0.643679 0 2.242522 0 +O O23 1 0.68517790 0.54204956 0.25061348 1 0 -0.362372 -0.641955 0 2.244726 0 +O O24 1 0.25435452 0.32829526 0.56087216 1 0 -0.444923 -0.562651 0 2.379226 0 +O O25 1 0.14287640 0.67173221 0.43877598 1 0 -0.444258 -0.563969 0 2.379311 0 +O O26 1 0.75469508 0.98172079 0.64370134 1 0 -0.43065 -0.700921 0 2.213713 0 +O O27 1 0.38221710 0.01665764 0.35642207 1 0 -0.431794 -0.702601 0 2.212173 0 +O O28 1 0.11645699 0.97380518 0.75589565 1 0 -0.368272 -0.649406 0 2.252611 0 +O O29 1 0.84633086 0.02815093 0.24450095 1 0 -0.36716 -0.648792 0 2.253896 0 +O O30 1 0.47434582 0.82949197 0.96271658 1 0 -0.447414 -0.567778 0 2.387469 0 +O O31 1 0.26723303 0.17087058 0.03754439 1 0 -0.446777 -0.56811 0 2.38401 0 diff --git a/qmof_database/relaxed_structures/qmof-015ea49.cif b/qmof_database/relaxed_structures/qmof-015ea49.cif new file mode 100644 index 0000000000000000000000000000000000000000..41f6267aa787812c1cd79f3466d014ca97c1e499 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-015ea49.cif @@ -0,0 +1,245 @@ +# generated using pymatgen +data_ZnH18C24SN2O7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.77995380 +_cell_length_b 16.32470203 +_cell_length_c 23.84828087 +_cell_angle_alpha 90.00004804 +_cell_angle_beta 90.45710583 +_cell_angle_gamma 90.00005714 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH18C24SN2O7 +_chemical_formula_sum 'Zn4 H72 C96 S4 N8 O28' +_cell_volume 2639.46102898 +_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 0.28625934 0.87478118 0.10727703 1 1.299678 0 0.68562 0.831702 0 2.329431 0 +Zn Zn1 1 0.21373672 0.37477466 0.39272396 1 1.299644 0 0.685598 0.831658 0 2.32947 0 +Zn Zn2 1 0.71373254 0.12522198 0.89272410 1 1.299596 0 0.685593 0.831637 0 2.32953 0 +Zn Zn3 1 0.78626108 0.62522115 0.60727593 1 1.299588 0 0.685609 0.831648 0 2.329515 0 +H H4 1 0.67300147 0.83046193 0.12088807 1 0.660974 0 0.292506 0.398547 0 0.932225 0 +H H5 1 0.82698594 0.33046035 0.37911001 1 0.661072 0 0.292568 0.398644 0 0.932047 0 +H H6 1 0.32699042 0.16954000 0.87911264 1 0.660943 0 0.292564 0.39864 0 0.932065 0 +H H7 1 0.17300745 0.66953913 0.62088735 1 0.66095 0 0.29257 0.398661 0 0.932046 0 +H H8 1 0.53585390 0.84179385 0.17814120 1 0.662867 0 0.284203 0.379385 0 0.963798 0 +H H9 1 0.96414385 0.34179348 0.32185818 1 0.662819 0 0.284153 0.379282 0 0.963937 0 +H H10 1 0.46414242 0.15821054 0.82185994 1 0.662836 0 0.284187 0.379331 0 0.963866 0 +H H11 1 0.03585543 0.65820907 0.67814087 1 0.662826 0 0.284168 0.379311 0 0.963893 0 +H H12 1 0.85297138 0.88018362 0.23314204 1 0.107607 0 0.109924 0.120841 0 1.001286 0 +H H13 1 0.64702646 0.38019040 0.26685652 1 0.107653 0 0.109999 0.120891 0 1.001321 0 +H H14 1 0.14701315 0.11981157 0.76685739 1 0.107987 0 0.109947 0.120842 0 1.001326 0 +H H15 1 0.35299345 0.61980786 0.73314510 1 0.108087 0 0.109938 0.120821 0 1.001364 0 +H H16 1 0.63484140 0.89289749 0.31593535 1 0.130843 0 0.106359 0.111979 0 1.024292 0 +H H17 1 0.86514764 0.39290242 0.18406067 1 0.130915 0 0.10643 0.112043 0 1.024215 0 +H H18 1 0.36513281 0.10709710 0.68406279 1 0.130838 0 0.106433 0.112067 0 1.024262 0 +H H19 1 0.13487228 0.60709523 0.81593969 1 0.130894 0 0.106474 0.112136 0 1.024158 0 +H H20 1 0.13836454 0.85497332 0.42558779 1 0.095633 0 0.108689 0.117187 0 1.016041 0 +H H21 1 0.36161674 0.35497873 0.07441146 1 0.095531 0 0.108736 0.117272 0 1.01598 0 +H H22 1 0.86160670 0.14502922 0.57441286 1 0.095563 0 0.108725 0.117189 0 1.01613 0 +H H23 1 0.63839727 0.64502994 0.92559015 1 0.095442 0 0.108727 0.117233 0 1.015998 0 +H H24 1 0.35110956 0.83483696 0.34136721 1 0.131601 0 0.104069 0.105734 0 1.043511 0 +H H25 1 0.14887313 0.33485218 0.15863414 1 0.132319 0 0.104073 0.105703 0 1.043624 0 +H H26 1 0.64886461 0.16515762 0.65863597 1 0.132008 0 0.104006 0.10566 0 1.043636 0 +H H27 1 0.85113942 0.66516323 0.84136579 1 0.131855 0 0.104077 0.105781 0 1.043691 0 +H H28 1 0.36850563 0.96725228 0.39798970 1 0.123955 0 0.10213 0.105212 0 1.047235 0 +H H29 1 0.13149067 0.46725395 0.10200882 1 0.124081 0 0.10211 0.105217 0 1.047213 0 +H H30 1 0.63149511 0.03274598 0.60201145 1 0.123981 0 0.1021 0.105149 0 1.047191 0 +H H31 1 0.86851305 0.53274615 0.89798857 1 0.124032 0 0.102097 0.105137 0 1.047269 0 +H H32 1 0.27540685 0.11546397 0.38852476 1 0.121251 0 0.110765 0.12015 0 0.987536 0 +H H33 1 0.22459893 0.61546679 0.11147737 1 0.121187 0 0.110749 0.120109 0 0.987455 0 +H H34 1 0.72460272 0.88453490 0.61147852 1 0.121229 0 0.110724 0.120092 0 0.987483 0 +H H35 1 0.77539886 0.38453515 0.88852294 1 0.121183 0 0.11076 0.120146 0 0.987448 0 +H H36 1 0.84811010 0.18585255 0.45051246 1 0.092732 0 0.108012 0.114289 0 1.00163 0 +H H37 1 0.65190351 0.68586139 0.04948771 1 0.09209 0 0.108008 0.114266 0 1.001548 0 +H H38 1 0.15191427 0.81414019 0.54948457 1 0.092139 0 0.107983 0.114192 0 1.001621 0 +H H39 1 0.34809874 0.31413932 0.95050841 1 0.092387 0 0.108003 0.114266 0 1.001606 0 +H H40 1 0.94055147 0.03992220 0.46202827 1 0.138643 0 0.106788 0.116462 0 1.029009 0 +H H41 1 0.55944114 0.53993159 0.03797427 1 0.138784 0 0.106738 0.116417 0 1.029038 0 +H H42 1 0.05945815 0.96006932 0.53796871 1 0.138866 0 0.106768 0.116409 0 1.028999 0 +H H43 1 0.44056110 0.46006850 0.96202185 1 0.138765 0 0.106745 0.116374 0 1.02907 0 +H H44 1 0.35190232 0.77323379 0.99711461 1 0.165837 0 0.119179 0.096035 0 1.012005 0 +H H45 1 0.14810463 0.27322861 0.50288672 1 0.165726 0 0.119194 0.096019 0 1.012268 0 +H H46 1 0.64809401 0.22676875 0.00288359 1 0.165736 0 0.119197 0.096058 0 1.012212 0 +H H47 1 0.85190939 0.72677027 0.49711364 1 0.165711 0 0.119209 0.09605 0 1.012242 0 +H H48 1 0.34858431 0.80043361 0.89351702 1 0.08946 0 0.108303 0.11396 0 1.005513 0 +H H49 1 0.15141238 0.30042917 0.60648345 1 0.089388 0 0.108284 0.113867 0 1.005563 0 +H H50 1 0.65140612 0.19956893 0.10648158 1 0.089459 0 0.108316 0.113908 0 1.005518 0 +H H51 1 0.84860754 0.69956848 0.39351692 1 0.089371 0 0.108274 0.113856 0 1.005563 0 +H H52 1 0.28574280 0.94522948 0.86024602 1 0.08125 0 0.116988 0.115355 0 0.964094 0 +H H53 1 0.21424980 0.44522449 0.63975453 1 0.081225 0 0.11701 0.115406 0 0.96408 0 +H H54 1 0.71425648 0.05477368 0.13975220 1 0.081285 0 0.117028 0.115424 0 0.964045 0 +H H55 1 0.78574209 0.55477499 0.36024534 1 0.081209 0 0.117004 0.115417 0 0.964045 0 +H H56 1 0.22310852 0.05372963 0.93038963 1 0.14777 0 0.115088 0.134791 0 1.018236 0 +H H57 1 0.27687875 0.55372568 0.56961152 1 0.147881 0 0.115092 0.134782 0 1.018362 0 +H H58 1 0.77689814 0.94627353 0.06960860 1 0.147775 0 0.115078 0.134774 0 1.018338 0 +H H59 1 0.72308364 0.44627626 0.43038869 1 0.147816 0 0.115089 0.134834 0 1.018224 0 +H H60 1 0.18723410 0.13922647 0.99330650 1 0.168226 0 0.108923 0.129522 0 1.050569 0 +H H61 1 0.31275633 0.63922246 0.50669429 1 0.168196 0 0.10896 0.129537 0 1.050508 0 +H H62 1 0.81275485 0.86077669 0.00669294 1 0.168229 0 0.108968 0.129573 0 1.050523 0 +H H63 1 0.68722968 0.36077764 0.49330473 1 0.16814 0 0.108958 0.129563 0 1.050567 0 +H H64 1 0.13769930 0.23237553 0.07386046 1 0.156317 0 0.111623 0.122989 0 1.01881 0 +H H65 1 0.36230234 0.73237144 0.42614089 1 0.156344 0 0.111643 0.123033 0 1.01876 0 +H H66 1 0.86231029 0.76762702 0.92614072 1 0.156383 0 0.111616 0.122975 0 1.018795 0 +H H67 1 0.63770285 0.26762620 0.57385651 1 0.156444 0 0.111619 0.122991 0 1.018773 0 +H H68 1 0.15647558 0.17598436 0.17213300 1 0.098629 0 0.114447 0.123891 0 0.988845 0 +H H69 1 0.34354510 0.67597709 0.32786836 1 0.098613 0 0.114477 0.123918 0 0.98885 0 +H H70 1 0.84355909 0.82402002 0.82786741 1 0.098954 0 0.114486 0.123979 0 0.988702 0 +H H71 1 0.65647188 0.32401443 0.67213032 1 0.099066 0 0.114445 0.1239 0 0.988875 0 +H H72 1 0.21173215 0.02382234 0.18385633 1 0.128335 0 0.12242 0.097442 0 0.991752 0 +H H73 1 0.28828227 0.52381564 0.31614576 1 0.128258 0 0.122339 0.09739 0 0.991834 0 +H H74 1 0.78828482 0.97618082 0.81614361 1 0.128245 0 0.122353 0.097369 0 0.991746 0 +H H75 1 0.71173321 0.47617772 0.68385585 1 0.128347 0 0.122454 0.097543 0 0.991695 0 +C C76 1 0.24700031 0.85406356 0.23172314 1 1.584801 0 0.206492 0.569886 0 4.214303 0 +C C77 1 0.25298981 0.35406733 0.26827782 1 1.584565 0 0.20662 0.570082 0 4.214137 0 +C C78 1 0.75299010 0.14593592 0.76827882 1 1.585251 0 0.206533 0.570148 0 4.214147 0 +C C79 1 0.74701684 0.64593583 0.73172252 1 1.585429 0 0.206581 0.570126 0 4.214222 0 +C C80 1 0.11536756 0.85767588 0.28234167 1 -0.022637 0 -0.010149 -0.020076 0 3.946855 0 +C C81 1 0.38462994 0.35768699 0.21765889 1 -0.022867 0 -0.010091 -0.020146 0 3.946955 0 +C C82 1 0.88461843 0.14231931 0.71765986 1 -0.023507 0 -0.010089 -0.020109 0 3.947058 0 +C C83 1 0.61538703 0.64231617 0.78234105 1 -0.022899 0 -0.010066 -0.02008 0 3.947108 0 +C C84 1 0.91321695 0.87370942 0.27539519 1 -0.016635 0 -0.076383 -0.075067 0 3.921833 0 +C C85 1 0.58677793 0.37371674 0.22460294 1 -0.017323 0 -0.076507 -0.075128 0 3.922115 0 +C C86 1 0.08676757 0.12628577 0.72460508 1 -0.017026 0 -0.076519 -0.075074 0 3.921962 0 +C C87 1 0.41323905 0.62628397 0.77539700 1 -0.017592 0 -0.076492 -0.075059 0 3.921966 0 +C C88 1 0.79213943 0.88177083 0.32186336 1 -0.068744 0 -0.081044 -0.08596 0 3.970441 0 +C C89 1 0.70785104 0.38177875 0.17813559 1 -0.068069 0 -0.081034 -0.085915 0 3.970476 0 +C C90 1 0.20783918 0.11822314 0.67813773 1 -0.068465 0 -0.081065 -0.086011 0 3.970315 0 +C C91 1 0.29216741 0.61821951 0.82186393 1 -0.068371 0 -0.081162 -0.086187 0 3.970419 0 +C C92 1 0.87613175 0.87552881 0.37552063 1 -0.232722 0 -0.02504 -0.090817 0 4.005806 0 +C C93 1 0.62385723 0.37553785 0.12447874 1 -0.232924 0 -0.025082 -0.090834 0 4.00608 0 +C C94 1 0.12384392 0.12446516 0.62448045 1 -0.232831 0 -0.025096 -0.090998 0 4.005658 0 +C C95 1 0.37616122 0.62446409 0.87552120 1 -0.232503 0 -0.02505 -0.090804 0 4.005674 0 +C C96 1 0.07662042 0.85896111 0.38332459 1 -0.003248 0 -0.086691 -0.103876 0 3.994587 0 +C C97 1 0.42336825 0.35897088 0.11667385 1 -0.002943 0 -0.086751 -0.104017 0 3.994473 0 +C C98 1 0.92335672 0.14103654 0.61667607 1 -0.002997 0 -0.086687 -0.103783 0 3.994451 0 +C C99 1 0.57664725 0.64103534 0.88332609 1 -0.002673 0 -0.086659 -0.103809 0 3.994155 0 +C C100 1 0.19487991 0.84854866 0.33628584 1 -0.055 0 -0.084967 -0.101435 0 3.976967 0 +C C101 1 0.30510577 0.34856028 0.16371468 1 -0.05589 0 -0.085038 -0.101443 0 3.976716 0 +C C102 1 0.80510017 0.15144653 0.66371651 1 -0.055369 0 -0.08492 -0.101407 0 3.976874 0 +C C103 1 0.69490678 0.65144900 0.83628483 1 -0.055593 0 -0.085057 -0.101604 0 3.976991 0 +C C104 1 0.65888358 0.99558060 0.43031604 1 -0.246849 0 -0.021786 -0.079896 0 3.998931 0 +C C105 1 0.84110419 0.49558722 0.06968465 1 -0.247168 0 -0.021721 -0.079742 0 3.998689 0 +C C106 1 0.34111273 0.00441459 0.56968635 1 -0.246873 0 -0.021825 -0.079902 0 3.998886 0 +C C107 1 0.15889805 0.50441349 0.93031273 1 -0.246945 0 -0.021727 -0.079796 0 3.998826 0 +C C108 1 0.47205146 0.01552529 0.40926577 1 -0.015344 0 -0.085652 -0.095543 0 3.985893 0 +C C109 1 0.02794083 0.51553351 0.09073500 1 -0.015193 0 -0.085619 -0.09559 0 3.985996 0 +C C110 1 0.52794927 0.98447052 0.59073622 1 -0.015291 0 -0.085525 -0.095415 0 3.985874 0 +C C111 1 0.97205404 0.48446903 0.90926194 1 -0.015254 0 -0.085566 -0.09546 0 3.985864 0 +C C112 1 0.42105761 0.09766154 0.40374637 1 0.000323 0 -0.076038 -0.071863 0 3.941158 0 +C C113 1 0.07893782 0.59766612 0.09625404 1 0.000235 0 -0.075971 -0.071709 0 3.941158 0 +C C114 1 0.57894460 0.90233611 0.59625521 1 0.000214 0 -0.076064 -0.071899 0 3.941258 0 +C C115 1 0.92106292 0.40233521 0.90374627 1 0.0003 0 -0.076055 -0.071901 0 3.9414 0 +C C116 1 0.55622121 0.15922779 0.41826997 1 -0.071432 0 -0.008384 -0.021868 0 3.938638 0 +C C117 1 0.94377905 0.65923495 0.08173267 1 -0.071406 0 -0.0084 -0.021918 0 3.938501 0 +C C118 1 0.44378838 0.84076925 0.58173163 1 -0.071199 0 -0.008388 -0.02182 0 3.938549 0 +C C119 1 0.05621138 0.34076821 0.91826594 1 -0.071179 0 -0.008367 -0.02179 0 3.938455 0 +C C120 1 0.74342141 0.13796558 0.43901488 1 0.008876 0 -0.075838 -0.074717 0 3.928621 0 +C C121 1 0.75657734 0.63797203 0.06098606 1 0.009827 0 -0.075976 -0.074807 0 3.928337 0 +C C122 1 0.25658672 0.86202961 0.56098378 1 0.009687 0 -0.0759 -0.074759 0 3.928441 0 +C C123 1 0.24342637 0.36202868 0.93901216 1 0.009384 0 -0.075941 -0.074804 0 3.928196 0 +C C124 1 0.79569915 0.05592490 0.44535469 1 -0.049813 0 -0.084146 -0.094405 0 3.966793 0 +C C125 1 0.70429350 0.55593560 0.05464744 1 -0.050047 0 -0.084034 -0.094328 0 3.966652 0 +C C126 1 0.20430602 0.94406907 0.55464438 1 -0.050345 0 -0.084009 -0.09419 0 3.966601 0 +C C127 1 0.29570432 0.44406878 0.94534951 1 -0.05027 0 -0.084024 -0.094222 0 3.966751 0 +C C128 1 0.49571204 0.24759141 0.41252823 1 1.572983 0 0.214204 0.583528 0 4.190902 0 +C C129 1 0.00429112 0.74759594 0.08747061 1 1.57279 0 0.214121 0.583453 0 4.190953 0 +C C130 1 0.50429167 0.75240379 0.58747000 1 1.572872 0 0.214074 0.583311 0 4.190926 0 +C C131 1 0.99569928 0.25240477 0.91253219 1 1.572609 0 0.214102 0.583298 0 4.190967 0 +C C132 1 0.32795623 0.83472035 0.98046723 1 0.403609 0 0.055551 0.109589 0 3.923908 0 +C C133 1 0.17203907 0.33471397 0.51953368 1 0.40338 0 0.055565 0.109641 0 3.924034 0 +C C134 1 0.67204010 0.16528403 0.01953182 1 0.403603 0 0.055495 0.109449 0 3.924024 0 +C C135 1 0.82795872 0.66528490 0.48046788 1 0.40346 0 0.055576 0.109573 0 3.923976 0 +C C136 1 0.32425102 0.85030529 0.92297720 1 -0.046754 0 -0.078842 -0.122613 0 3.965812 0 +C C137 1 0.17574136 0.35030020 0.57702371 1 -0.046516 0 -0.078856 -0.122549 0 3.965857 0 +C C138 1 0.67574236 0.14969604 0.07702184 1 -0.046827 0 -0.078917 -0.12256 0 3.965948 0 +C C139 1 0.82426381 0.64969806 0.42297577 1 -0.04656 0 -0.078905 -0.122536 0 3.965702 0 +C C140 1 0.28880401 0.93014011 0.90476768 1 0.091963 0 -0.061337 -0.017814 0 3.956173 0 +C C141 1 0.21118560 0.43013506 0.59523411 1 0.091781 0 -0.061274 -0.017756 0 3.956276 0 +C C142 1 0.71119526 0.06986489 0.09523179 1 0.092003 0 -0.061279 -0.017844 0 3.95611 0 +C C143 1 0.78880039 0.56986442 0.40476700 1 0.092001 0 -0.061228 -0.017789 0 3.956339 0 +C C144 1 0.25524878 0.99152869 0.94414881 1 -0.047823 0 -0.07568 -0.145564 0 3.899093 0 +C C145 1 0.24473803 0.49152483 0.55585175 1 -0.048601 0 -0.075725 -0.145634 0 3.899372 0 +C C146 1 0.74475345 0.00847386 0.05585025 1 -0.048335 0 -0.075728 -0.14553 0 3.899155 0 +C C147 1 0.75523765 0.50847710 0.44414724 1 -0.04797 0 -0.075793 -0.145733 0 3.899488 0 +C C148 1 0.26245199 0.97139788 0.00116432 1 0.44815 0 0.117385 0.157913 0 4.000103 0 +C C149 1 0.23753692 0.47139273 0.49883670 1 0.449026 0 0.117323 0.157815 0 4.000206 0 +C C150 1 0.73754728 0.02860528 0.99883473 1 0.448561 0 0.117323 0.157715 0 4.000352 0 +C C151 1 0.76244023 0.52860675 0.50116355 1 0.448138 0 0.117372 0.157895 0 4.000238 0 +C C152 1 0.22973011 0.03211889 0.04635127 1 0.461785 0 0.119468 0.161151 0 4.002973 0 +C C153 1 0.27026222 0.53211296 0.45364951 1 0.461518 0 0.119509 0.161123 0 4.003015 0 +C C154 1 0.77027212 0.96788488 0.95364821 1 0.461773 0 0.119482 0.161209 0 4.003096 0 +C C155 1 0.72971788 0.46788407 0.54634948 1 0.461639 0 0.119511 0.161156 0 4.003006 0 +C C156 1 0.19560319 0.11527874 0.03596655 1 -0.010178 0 -0.079419 -0.15349 0 3.910078 0 +C C157 1 0.30439375 0.61527468 0.46403471 1 -0.00992 0 -0.07949 -0.153459 0 3.910028 0 +C C158 1 0.80439460 0.88472381 0.96403376 1 -0.009982 0 -0.079507 -0.153589 0 3.909987 0 +C C159 1 0.69559668 0.38472542 0.53596348 1 -0.010214 0 -0.079556 -0.15362 0 3.910081 0 +C C160 1 0.16852801 0.16781632 0.08127099 1 -0.03898 0 -0.063425 -0.021365 0 3.940113 0 +C C161 1 0.33147642 0.66780915 0.41873074 1 -0.039059 0 -0.063508 -0.021491 0 3.940321 0 +C C162 1 0.83148305 0.83218868 0.91872935 1 -0.03912 0 -0.063477 -0.021372 0 3.940164 0 +C C163 1 0.66852286 0.33218605 0.58126747 1 -0.039033 0 -0.063443 -0.021358 0 3.939913 0 +C C164 1 0.17696248 0.13662069 0.13570940 1 -0.041967 0 -0.078592 -0.130331 0 3.960005 0 +C C165 1 0.32305368 0.63661651 0.36429319 1 -0.042519 0 -0.078561 -0.130248 0 3.959958 0 +C C166 1 0.82306038 0.86338186 0.86429224 1 -0.042868 0 -0.078608 -0.13044 0 3.960008 0 +C C167 1 0.67695740 0.36337930 0.63570506 1 -0.042274 0 -0.078546 -0.130262 0 3.959961 0 +C C168 1 0.20875543 0.05292545 0.14272216 1 0.439308 0 0.05453 0.103266 0 3.947637 0 +C C169 1 0.29125317 0.55291757 0.35727868 1 0.440015 0 0.054556 0.10323 0 3.947553 0 +C C170 1 0.79126154 0.94707832 0.85727778 1 0.440026 0 0.054678 0.103495 0 3.947449 0 +C C171 1 0.70874905 0.44707395 0.64272080 1 0.439428 0 0.054443 0.103049 0 3.947544 0 +S S172 1 0.72532114 0.89067089 0.43531072 1 2.470101 0 0.476989 0.964719 0 5.741029 0 +S S173 1 0.77466639 0.39067564 0.06468950 1 2.469896 0 0.476959 0.964486 0 5.741397 0 +S S174 1 0.27467515 0.10932614 0.56469336 1 2.47047 0 0.477072 0.964779 0 5.74048 0 +S S175 1 0.22533584 0.60932385 0.93530873 1 2.4701 0 0.477051 0.964664 0 5.741074 0 +N N176 1 0.29999392 0.89407336 0.01839134 1 -1.24743 0 -0.319622 -0.279986 0 3.531067 0 +N N177 1 0.19999924 0.39406879 0.48160881 1 -1.247229 0 -0.319637 -0.279946 0 3.530879 0 +N N178 1 0.70000094 0.10592796 0.98160686 1 -1.247277 0 -0.319539 -0.279775 0 3.530959 0 +N N179 1 0.79999118 0.60592947 0.51839106 1 -1.247196 0 -0.31961 -0.27995 0 3.531064 0 +N N180 1 0.23396550 0.00220230 0.09913718 1 -1.237712 0 -0.320663 -0.275767 0 3.54866 0 +N N181 1 0.26603708 0.50219691 0.40086487 1 -1.237679 0 -0.320567 -0.27563 0 3.548574 0 +N N182 1 0.76604115 0.99780025 0.90086273 1 -1.237821 0 -0.320631 -0.275792 0 3.548686 0 +N N183 1 0.73396072 0.49780073 0.59913502 1 -1.237687 0 -0.32054 -0.275581 0 3.548252 0 +O O184 1 0.16777928 0.88089096 0.18640516 1 -1.180082 0 -0.324983 -0.559466 0 2.34324 0 +O O185 1 0.33223301 0.38088930 0.31359797 1 -1.17969 0 -0.324993 -0.559551 0 2.343031 0 +O O186 1 0.83221998 0.11911404 0.81359767 1 -1.180193 0 -0.32493 -0.559515 0 2.343171 0 +O O187 1 0.66778247 0.61911080 0.68640448 1 -1.180396 0 -0.324973 -0.55949 0 2.34316 0 +O O188 1 0.42182077 0.82794429 0.23752051 1 -1.176303 0 -0.324804 -0.552815 0 2.136682 0 +O O189 1 0.07817962 0.32794797 0.26247921 1 -1.176269 0 -0.324884 -0.552816 0 2.136689 0 +O O190 1 0.57816963 0.17205458 0.76248355 1 -1.176419 0 -0.324889 -0.552975 0 2.136678 0 +O O191 1 0.92183884 0.67205335 0.73751906 1 -1.176555 0 -0.324891 -0.55297 0 2.136722 0 +O O192 1 0.54677498 0.84224730 0.42809446 1 -1.315742 0 -0.311632 -0.529997 0 2.22602 0 +O O193 1 0.95321979 0.34225520 0.07190910 1 -1.315468 0 -0.311703 -0.529929 0 2.225985 0 +O O194 1 0.45321831 0.15774851 0.57191841 1 -1.315882 0 -0.311664 -0.52996 0 2.225978 0 +O O195 1 0.04679721 0.65774858 0.92808539 1 -1.315806 0 -0.311707 -0.529934 0 2.226084 0 +O O196 1 0.84785741 0.87781865 0.48474341 1 -1.304701 0 -0.303338 -0.518473 0 2.226448 0 +O O197 1 0.65214043 0.37782451 0.01525431 1 -1.304564 0 -0.303263 -0.518394 0 2.2267 0 +O O198 1 0.15215514 0.12218329 0.51525526 1 -1.304583 0 -0.303362 -0.518507 0 2.226008 0 +O O199 1 0.34786031 0.62217743 0.98474600 1 -1.304529 0 -0.303356 -0.518554 0 2.226421 0 +O O200 1 0.31073826 0.25944763 0.40456069 1 -1.164507 0 -0.319347 -0.541449 0 2.322551 0 +O O201 1 0.18926050 0.75945592 0.09543856 1 -1.164554 0 -0.319263 -0.541363 0 2.322598 0 +O O202 1 0.68926544 0.74054573 0.59543880 1 -1.164495 0 -0.319271 -0.541309 0 2.322548 0 +O O203 1 0.81072694 0.24054663 0.90456675 1 -1.164297 0 -0.319213 -0.541289 0 2.322742 0 +O O204 1 0.62386301 0.30375601 0.41654178 1 -1.186077 0 -0.321904 -0.581157 0 2.21775 0 +O O205 1 0.87613465 0.80376009 0.08345715 1 -1.186031 0 -0.32191 -0.581153 0 2.217601 0 +O O206 1 0.37613480 0.69624286 0.58345601 1 -1.186017 0 -0.321864 -0.581065 0 2.217659 0 +O O207 1 0.12385872 0.19623878 0.91654230 1 -1.186052 0 -0.321945 -0.5811 0 2.217488 0 +O O208 1 0.56567338 0.86251090 0.13893460 1 -1.302831 0 -0.580955 -0.759744 0 2.135291 0 +O O209 1 0.93432293 0.36250811 0.36106604 1 -1.302894 0 -0.580942 -0.759722 0 2.135309 0 +O O210 1 0.43431850 0.13749226 0.86106695 1 -1.302719 0 -0.580979 -0.759767 0 2.135286 0 +O O211 1 0.06567340 0.63749260 0.63893301 1 -1.302753 0 -0.580983 -0.759792 0 2.135289 0 diff --git a/qmof_database/relaxed_structures/qmof-0e22315.cif b/qmof_database/relaxed_structures/qmof-0e22315.cif new file mode 100644 index 0000000000000000000000000000000000000000..f99a5992865bbb086f7d8207d92e4775c9d0c48f --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-0e22315.cif @@ -0,0 +1,72 @@ +# generated using pymatgen +data_YbH9C5(NO4)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.51377848 +_cell_length_b 6.62580463 +_cell_length_c 6.62572027 +_cell_angle_alpha 64.53385657 +_cell_angle_beta 73.13432033 +_cell_angle_gamma 73.13470998 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural YbH9C5(NO4)2 +_chemical_formula_sum 'Yb1 H9 C5 N2 O8' +_cell_volume 242.50290639 +_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 +C C0 1 0.29384490 0.17788678 0.65039817 1 0 0.579526 0 3.812554 0 0 0.50844 0 4.113851 0 0 0.538615 0 4.110135 0 0 0.191126 0.487605 0 4.115459 0 +C C1 1 0.70615440 0.34960875 0.82208188 1 0 0.579845 0 3.812023 0 0 0.50869 0 4.113372 0 0 0.538876 0 4.109658 0 0 0.191269 0.487847 0 4.114974 0 +C C2 1 0.96320721 0.17589099 0.29850864 1 0 0.641584 0 3.866714 0 0 0.573181 0 4.179417 0 0 0.607312 0 4.1683 0 0 0.157462 0.549121 0 4.185795 0 +C C3 1 0.03681777 0.70147240 0.82412290 1 0 0.641472 0 3.866487 0 0 0.573082 0 4.179213 0 0 0.607209 0 4.168105 0 0 0.157314 0.549016 0 4.185591 0 +C C4 1 0.49998964 0.71458984 0.28541386 1 0 0.635133 0 3.827485 0 0 0.564738 0 4.138742 0 0 0.600775 0 4.124095 0 0 0.152671 0.539422 0 4.147469 0 +H H5 1 0.59813528 0.00263366 0.55720125 1 0 0.355132 0 0.883936 0 0 0.33213 0 0.950564 0 0 0.341824 0 0.942067 0 0 0.31016 0.325058 0 0.956935 0 +H H6 1 0.40184232 0.44280417 0.99736333 1 0 0.355209 0 0.883769 0 0 0.332208 0 0.950385 0 0 0.341907 0 0.941886 0 0 0.310097 0.325133 0 0.956758 0 +H H7 1 0.46946160 0.90327223 0.85125532 1 0 0.343316 0 0.891281 0 0 0.322426 0 0.95702 0 0 0.330654 0 0.950643 0 0 0.309615 0.3163 0 0.962141 0 +H H8 1 0.53051715 0.14866195 0.09678575 1 0 0.343552 0 0.890941 0 0 0.322633 0 0.956699 0 0 0.330873 0 0.950308 0 0 0.309521 0.316474 0 0.961858 0 +H H9 1 0.17457061 0.18027419 0.80656336 1 0 0.015251 0 0.928872 0 0 0.023594 0 1.00391 0 0 0.024927 0 0.998467 0 0 0.126285 0.022439 0 1.007936 0 +H H10 1 0.82544786 0.19337576 0.81973222 1 0 0.015153 0 0.928471 0 0 0.023569 0 1.003501 0 0 0.024907 0 0.998054 0 0 0.126172 0.022413 0 1.00753 0 +H H11 1 0.12954746 0.17611331 0.19216326 1 0 0.002959 0 0.938891 0 0 0.011281 0 1.013554 0 0 0.012435 0 1.007824 0 0 0.112971 0.010103 0 1.018185 0 +H H12 1 0.87044504 0.80787283 0.82387885 1 0 0.002987 0 0.938468 0 0 0.011285 0 1.013197 0 0 0.012442 0 1.007469 0 0 0.11295 0.010119 0 1.01781 0 +H H13 1 0.50000972 0.55942202 0.44056977 1 0 0.020027 0 0.965202 0 0 0.028365 0 1.033413 0 0 0.029121 0 1.028303 0 0 0.119006 0.02734 0 1.037759 0 +N N14 1 0.46729628 0.01410871 0.68651500 1 0 -0.601773 0 3.118337 0 0 -0.55838 0 3.362517 0 0 -0.580483 0 3.35601 0 0 -0.548018 -0.543866 0 3.368437 0 +N N15 1 0.53269935 0.31345640 0.98589643 1 0 -0.602253 0 3.11786 0 0 -0.558855 0 3.36212 0 0 -0.580976 0 3.355614 0 0 -0.547859 -0.544303 0 3.368087 0 +O O16 1 0.33138183 0.79274468 0.19451468 1 0 -0.693841 0 2.070503 0 0 -0.64601 0 2.330243 0 0 -0.672349 0 2.318848 0 0 -0.386144 -0.625234 0 2.337014 0 +O O17 1 0.66862160 0.80550750 0.20727484 1 0 -0.69396 0 2.070016 0 0 -0.646148 0 2.329849 0 0 -0.672514 0 2.318492 0 0 -0.386202 -0.625362 0 2.336614 0 +O O18 1 0.26040086 0.32240857 0.45751120 1 0 -0.656194 0 2.116123 0 0 -0.608843 0 2.376265 0 0 -0.633728 0 2.368443 0 0 -0.392135 -0.588693 0 2.380313 0 +O O19 1 0.73960906 0.54253426 0.67756636 1 0 -0.656291 0 2.116154 0 0 -0.608925 0 2.376294 0 0 -0.633818 0 2.368479 0 0 -0.392198 -0.588767 0 2.380342 0 +O O20 1 0.87700751 0.00687372 0.34418508 1 0 -0.716963 0 2.131319 0 0 -0.669513 0 2.396445 0 0 -0.6961 0 2.385798 0 0 -0.417537 -0.648013 0 2.40239 0 +O O21 1 0.12299988 0.65582651 0.99315337 1 0 -0.716996 0 2.131457 0 0 -0.669537 0 2.396561 0 0 -0.696143 0 2.385947 0 0 -0.417506 -0.648031 0 2.402509 0 +O O22 1 0.87195163 0.33680601 0.36579339 1 0 -0.673981 0 2.129787 0 0 -0.627031 0 2.383679 0 0 -0.654619 0 2.378069 0 0 -0.373971 -0.605965 0 2.387112 0 +O O23 1 0.12804702 0.63418017 0.66321670 1 0 -0.673876 0 2.129914 0 0 -0.626934 0 2.383784 0 0 -0.65452 0 2.378176 0 0 -0.3738 -0.605873 0 2.387226 0 +Yb Yb24 1 0.99999309 0.64626620 0.35374567 1 0 2.154983 0 1.77752 0 0 2.084552 0 2.101396 0 0 2.133374 0 2.064418 0 0 1.54875 2.035719 0 2.149897 0 diff --git a/qmof_database/relaxed_structures/qmof-0e8c4b6.cif b/qmof_database/relaxed_structures/qmof-0e8c4b6.cif new file mode 100644 index 0000000000000000000000000000000000000000..f4a05b703ceb70849ec6cab67fe591bc33f05878 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-0e8c4b6.cif @@ -0,0 +1,81 @@ +# generated using pymatgen +data_ZnH4C14NO4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 14.48335806 +_cell_length_b 14.87633143 +_cell_length_c 16.17570929 +_cell_angle_alpha 90.00122800 +_cell_angle_beta 90.35669703 +_cell_angle_gamma 89.99778819 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH4C14NO4 +_chemical_formula_sum 'Zn2 H8 C28 N2 O8' +_cell_volume 3485.13840516 +_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 0.50000186 0.40466920 0.49999863 1 1.317106 0 0.683933 0.892685 0 2.41289 0 +Zn Zn1 1 0.49999928 0.59533046 0.50000175 1 1.300057 0 0.683929 0.892648 0 2.412944 0 +H H2 1 0.60440061 0.91604386 0.59616599 1 0.11124 0 0.133749 0.138924 0 0.95332 0 +H H3 1 0.39559845 0.08395513 0.40383315 1 0.111217 0 0.133741 0.138863 0 0.953298 0 +H H4 1 0.39559905 0.91604738 0.40383276 1 0.111227 0 0.133762 0.138949 0 0.953272 0 +H H5 1 0.60440002 0.08395229 0.59616700 1 0.111249 0 0.133761 0.138941 0 0.953235 0 +H H6 1 0.49966352 0.35514842 0.92290281 1 0.07911 0 0.110763 0.114115 0 0.982969 0 +H H7 1 0.50033693 0.64485191 0.07709695 1 0.079108 0 0.110745 0.1141 0 0.982997 0 +H H8 1 0.49978024 0.35515483 0.07709447 1 0.078726 0 0.110515 0.113731 0 0.983156 0 +H H9 1 0.50022090 0.64484551 0.92290591 1 0.078732 0 0.11051 0.11373 0 0.98316 0 +C C10 1 0.50008425 0.50000136 0.74987335 1 0.203239 0 -0.045499 -0.17713 0 3.962924 0 +C C11 1 0.49970382 0.49999866 0.33940403 1 1.710653 0 0.218756 0.671394 0 4.231895 0 +C C12 1 0.68022179 0.50000066 0.50032357 1 1.637865 0 0.219281 0.654022 0 4.256938 0 +C C13 1 0.31977867 0.50000034 0.49967804 1 1.638234 0 0.219252 0.654015 0 4.25695 0 +C C14 1 0.49999809 0.18872215 0.50000142 1 0.851361 0 0.25042 0.294617 0 3.910565 0 +C C15 1 0.50000029 0.81127617 0.49999957 1 0.85143 0 0.250426 0.294658 0 3.910637 0 +C C16 1 0.77999541 0.49999687 0.50015412 1 0.216612 0 -0.010917 -0.125989 0 3.841018 0 +C C17 1 0.22000366 0.50000414 0.49984563 1 0.216612 0 -0.01092 -0.125988 0 3.841038 0 +C C18 1 0.86475070 0.49999805 0.50007957 1 -0.235472 0 -0.024522 0.004544 0 4.284562 0 +C C19 1 0.13525043 0.50000161 0.49991834 1 -0.235498 0 -0.024551 0.004454 0 4.284705 0 +C C20 1 0.95737922 0.50000043 0.50001137 1 -0.182473 0 -0.012106 -0.013305 0 4.218788 0 +C C21 1 0.49991413 0.49999830 0.25012640 1 0.203229 0 -0.045545 -0.177139 0 3.962907 0 +C C22 1 0.04262052 0.50000192 0.49998591 1 0.050621 0 -0.011998 -0.013053 0 4.218758 0 +C C23 1 0.55918468 0.04665578 0.55449392 1 -0.066806 0 -0.04948 -0.086417 0 3.914697 0 +C C24 1 0.44081301 0.95334254 0.44550583 1 -0.066597 0 -0.04946 -0.086428 0 3.914615 0 +C C25 1 0.44081051 0.04665865 0.44550672 1 0.110074 0 -0.049461 -0.086345 0 3.91456 0 +C C26 1 0.55918786 0.95334168 0.55449304 1 0.110059 0 -0.04947 -0.086424 0 3.914818 0 +C C27 1 0.49988870 0.41824257 0.04287042 1 0.081951 0 -0.077063 -0.117283 0 3.955953 0 +C C28 1 0.50011244 0.58175709 0.95712996 1 0.080874 0 -0.077031 -0.11723 0 3.956029 0 +C C29 1 0.49982311 0.41823224 0.95713314 1 -0.099388 0 -0.076822 -0.117238 0 3.955582 0 +C C30 1 0.50017803 0.58176742 0.04286724 1 -0.099383 0 -0.076821 -0.117272 0 3.955669 0 +C C31 1 0.50005084 0.50000517 0.08724770 1 0.101361 0 0.004522 0.133345 0 4.105514 0 +C C32 1 0.49995030 0.49999584 0.91275268 1 0.101383 0 0.004507 0.133318 0 4.10552 0 +C C33 1 0.50001631 0.50000349 0.17476326 1 -0.568065 0 -0.03294 -0.056336 0 4.106337 0 +C C34 1 0.49998414 0.49999618 0.82523712 1 -0.568054 0 -0.032993 -0.056393 0 4.106259 0 +C C35 1 0.49999732 0.09313003 0.50000171 1 0.081167 0 0.028194 0.062483 0 4.079939 0 +C C36 1 0.50000037 0.90686963 0.49999928 1 0.08118 0 0.028156 0.062452 0 4.079924 0 +C C37 1 0.50029593 0.50000167 0.66059572 1 1.7109 0 0.21871 0.671403 0 4.23209 0 +N N38 1 0.49999709 0.73331676 0.50000250 1 -1.086215 0 -0.256603 -0.259865 0 3.092228 0 +N N39 1 0.50000128 0.26668357 0.49999787 1 -1.086135 0 -0.256606 -0.259838 0 3.092083 0 +O O40 1 0.50039156 0.42323570 0.62547384 1 -1.144876 0 -0.317241 -0.549348 0 2.255036 0 +O O41 1 0.49961096 0.57676396 0.37452592 1 -1.144869 0 -0.317232 -0.549302 0 2.254969 0 +O O42 1 0.49960863 0.42323350 0.37452439 1 -1.14478 0 -0.317268 -0.549346 0 2.254962 0 +O O43 1 0.50039044 0.57676616 0.62547598 1 -1.145038 0 -0.317204 -0.549254 0 2.255005 0 +O O44 1 0.64143691 0.42316184 0.50039699 1 -1.13563 0 -0.311998 -0.540161 0 2.249291 0 +O O45 1 0.35856353 0.57683916 0.49960091 1 -1.135664 0 -0.312005 -0.540143 0 2.24927 0 +O O46 1 0.35856331 0.42316216 0.49960804 1 -1.13596 0 -0.311902 -0.540071 0 2.249356 0 +O O47 1 0.64143716 0.57683952 0.50039852 1 -1.135672 0 -0.311974 -0.540094 0 2.249313 0 diff --git a/qmof_database/relaxed_structures/qmof-13af5eb.cif b/qmof_database/relaxed_structures/qmof-13af5eb.cif new file mode 100644 index 0000000000000000000000000000000000000000..d3de29e23170ff5d513e6f183805fb5b944c6050 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-13af5eb.cif @@ -0,0 +1,127 @@ +# generated using pymatgen +data_YH15C15NO8 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.58079673 +_cell_length_b 10.21852662 +_cell_length_c 10.91962052 +_cell_angle_alpha 64.23300831 +_cell_angle_beta 71.07138146 +_cell_angle_gamma 79.90852508 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural YH15C15NO8 +_chemical_formula_sum 'Y2 H30 C30 N2 O16' +_cell_volume 814.97866967 +_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 +Y Y0 1 0.63763927 0.94128883 0.65178640 1 0 1.989612 0 1.895251 0 0 1.798784 0 2.376741 0 0 1.872355 0 2.312916 0 0 1.278909 1.745569 0 2.422036 0 +Y Y1 1 0.36235957 0.05870455 0.34821843 1 0 1.989545 0 1.895329 0 0 1.798806 0 2.376651 0 0 1.87236 0 2.312841 0 0 1.27892 1.745584 0 2.421937 0 +H H2 1 0.43992224 0.25743019 0.70094345 1 0 0.10602 0 0.984307 0 0 0.111732 0 1.053128 0 0 0.115324 0 1.050947 0 0 0.108204 0.108823 0 1.055356 0 +H H3 1 0.56007313 0.74255989 0.29906263 1 0 0.106022 0 0.984285 0 0 0.111799 0 1.053038 0 0 0.115389 0 1.050871 0 0 0.108241 0.108887 0 1.055261 0 +H H4 1 0.49723025 0.53431785 0.26135306 1 0 0.097418 0 0.959145 0 0 0.109418 0 1.018293 0 0 0.11261 0 1.016342 0 0 0.108489 0.107236 0 1.019574 0 +H H5 1 0.50276779 0.46566899 0.73865456 1 0 0.097427 0 0.95896 0 0 0.109403 0 1.018145 0 0 0.112592 0 1.0162 0 0 0.108504 0.107222 0 1.019427 0 +H H6 1 0.05212774 0.83089084 0.88180593 1 0 0.089267 0 0.997182 0 0 0.096781 0 1.065078 0 0 0.099321 0 1.064373 0 0 0.10344 0.094963 0 1.065597 0 +H H7 1 0.94786770 0.16911783 0.11818731 1 0 0.089356 0 0.997095 0 0 0.096802 0 1.065055 0 0 0.099342 0 1.064352 0 0 0.103448 0.094978 0 1.065587 0 +H H8 1 0.23449081 0.12992847 0.97826754 1 0 0.112328 0 0.948184 0 0 0.11955 0 1.012553 0 0 0.123113 0 1.010545 0 0 0.109597 0.116988 0 1.014286 0 +H H9 1 0.76550460 0.87008016 0.02172847 1 0 0.112344 0 0.948247 0 0 0.119576 0 1.012609 0 0 0.12314 0 1.010598 0 0 0.109614 0.117019 0 1.01434 0 +H H10 1 0.70663879 0.56755994 0.08875487 1 0 0.101155 0 0.964043 0 0 0.109994 0 1.026349 0 0 0.113758 0 1.023512 0 0 0.104898 0.107162 0 1.028688 0 +H H11 1 0.29337799 0.43244129 0.91124512 1 0 0.101124 0 0.964025 0 0 0.109984 0 1.026313 0 0 0.113749 0 1.023474 0 0 0.104887 0.10715 0 1.028658 0 +H H12 1 0.15086961 0.63425693 0.74644396 1 0 0.105744 0 0.939941 0 0 0.115158 0 0.999971 0 0 0.118923 0 0.997582 0 0 0.10925 0.112368 0 1.001889 0 +H H13 1 0.84914866 0.36574115 0.25355141 1 0 0.105699 0 0.939978 0 0 0.115049 0 1.000106 0 0 0.118811 0 0.997721 0 0 0.10923 0.112259 0 1.002025 0 +H H14 1 0.64087556 0.16174477 0.83145980 1 0 0.058162 0 0.91799 0 0 0.067068 0 0.985221 0 0 0.069066 0 0.980141 0 0 0.13433 0.065429 0 0.988901 0 +H H15 1 0.35912121 0.83826167 0.16853857 1 0 0.058108 0 0.918081 0 0 0.067084 0 0.985238 0 0 0.069084 0 0.980156 0 0 0.134329 0.065444 0 0.988923 0 +H H16 1 0.70350552 0.32160859 0.88922677 1 0 0.112804 0 0.923304 0 0 0.13548 0 0.98061 0 0 0.136319 0 0.980112 0 0 0.114576 0.134727 0 0.98116 0 +H H17 1 0.29649135 0.67839681 0.11076923 1 0 0.11277 0 0.923251 0 0 0.135446 0 0.980575 0 0 0.136286 0 0.980074 0 0 0.114553 0.134695 0 0.981122 0 +H H18 1 0.79871591 0.47225299 0.73386425 1 0 0.112668 0 0.943064 0 0 0.129336 0 1.010349 0 0 0.130864 0 1.009283 0 0 0.104944 0.128295 0 1.011138 0 +H H19 1 0.20127842 0.52775345 0.26613289 1 0 0.112639 0 0.943159 0 0 0.129293 0 1.010465 0 0 0.130819 0 1.009402 0 0 0.104902 0.128247 0 1.01126 0 +H H20 1 0.91691713 0.34905079 0.84947598 1 0 0.096561 0 0.960598 0 0 0.114946 0 1.027464 0 0 0.114489 0 1.030435 0 0 0.100411 0.115098 0 1.025728 0 +H H21 1 0.08307966 0.65095570 0.15051961 1 0 0.096548 0 0.96064 0 0 0.114981 0 1.027451 0 0 0.114525 0 1.030421 0 0 0.100402 0.115131 0 1.025714 0 +H H22 1 0.04006741 0.20102955 0.57726797 1 0 0.131327 0 0.95412 0 0 0.145204 0 1.022544 0 0 0.147908 0 1.019978 0 0 0.118083 0.143136 0 1.024541 0 +H H23 1 0.95993315 0.79897590 0.42272709 1 0 0.131347 0 0.954139 0 0 0.145219 0 1.02256 0 0 0.147923 0 1.019995 0 0 0.118085 0.143152 0 1.024549 0 +H H24 1 0.11582681 0.27998173 0.66418488 1 0 0.09441 0 0.940747 0 0 0.115114 0 1.004744 0 0 0.114329 0 1.006797 0 0 0.10283 0.115499 0 1.003466 0 +H H25 1 0.88417371 0.72002365 0.33581480 1 0 0.094406 0 0.940761 0 0 0.11511 0 1.004742 0 0 0.114325 0 1.006795 0 0 0.102825 0.115496 0 1.003464 0 +H H26 1 0.02040297 0.39267045 0.52780377 1 0 0.091138 0 0.950453 0 0 0.113485 0 1.011284 0 0 0.113972 0 1.010967 0 0 0.102279 0.113174 0 1.011365 0 +H H27 1 0.97959754 0.60733490 0.47219776 1 0 0.091131 0 0.950439 0 0 0.113477 0 1.011271 0 0 0.113969 0 1.010949 0 0 0.102274 0.113167 0 1.011351 0 +H H28 1 0.76240507 0.08037230 0.34440423 1 0 0.428918 0 0.87817 0 0 0.395597 0 0.946631 0 0 0.406708 0 0.930534 0 0 0.300242 0.387654 0 0.958171 0 +H H29 1 0.23758816 0.91963192 0.65559498 1 0 0.428881 0 0.878215 0 0 0.395535 0 0.946725 0 0 0.406648 0 0.930627 0 0 0.300201 0.387591 0 0.958263 0 +H H30 1 0.91653595 0.09664523 0.38944026 1 0 0.450921 0 0.838703 0 0 0.419887 0 0.901384 0 0 0.431497 0 0.884383 0 0 0.308027 0.411589 0 0.913523 0 +H H31 1 0.08345887 0.90335359 0.61055976 1 0 0.450875 0 0.838751 0 0 0.419853 0 0.901411 0 0 0.431461 0 0.884414 0 0 0.308051 0.411556 0 0.913548 0 +C C32 1 0.43272761 0.26145405 0.45158192 1 0 0.67996 0 3.873521 0 0 0.630665 0 4.161724 0 0 0.666473 0 4.152119 0 0 0.226988 0.606049 0 4.167834 0 +C C33 1 0.56727029 0.73853498 0.54842395 1 0 0.679927 0 3.873709 0 0 0.6306 0 4.161978 0 0 0.666394 0 4.152372 0 0 0.226918 0.605994 0 4.168068 0 +C C34 1 0.46697630 0.38379240 0.47797689 1 0 -0.053745 0 3.748944 0 0 -0.030464 0 3.978538 0 0 -0.035588 0 3.998312 0 0 -0.009266 -0.026883 0 3.965078 0 +C C35 1 0.53302189 0.61619228 0.52203062 1 0 -0.053686 0 3.749244 0 0 -0.030448 0 3.978911 0 0 -0.035516 0 3.998614 0 0 -0.009219 -0.026867 0 3.965442 0 +C C36 1 0.46705975 0.36367322 0.61332772 1 0 -0.087352 0 3.737643 0 0 -0.110207 0 3.987821 0 0 -0.111271 0 4.007451 0 0 -0.083783 -0.109324 0 3.974898 0 +C C37 1 0.53293356 0.63631025 0.38668424 1 0 -0.08731 0 3.737842 0 0 -0.110199 0 3.988037 0 0 -0.111283 0 4.007649 0 0 -0.083808 -0.109308 0 3.9751 0 +C C38 1 0.49910819 0.52068264 0.36543994 1 0 -0.073174 0 3.736232 0 0 -0.097402 0 3.985045 0 0 -0.098576 0 4.005453 0 0 -0.081033 -0.096333 0 3.970752 0 +C C39 1 0.50088953 0.47930973 0.63456007 1 0 -0.073245 0 3.736172 0 0 -0.097426 0 3.984984 0 0 -0.09862 0 4.00538 0 0 -0.081106 -0.096357 0 3.970696 0 +C C40 1 0.32792006 0.95561660 0.83633609 1 0 0.640678 0 3.894023 0 0 0.589923 0 4.184879 0 0 0.624529 0 4.177547 0 0 0.206413 0.566505 0 4.188945 0 +C C41 1 0.67207712 0.04438328 0.16366751 1 0 0.640655 0 3.894165 0 0 0.589865 0 4.185076 0 0 0.624471 0 4.177742 0 0 0.206347 0.566445 0 4.189144 0 +C C42 1 0.15863975 0.97910851 0.92051127 1 0 -0.05855 0 3.752914 0 0 -0.036392 0 3.986266 0 0 -0.042618 0 4.007223 0 0 -0.01231 -0.032205 0 3.97181 0 +C C43 1 0.84135221 0.02089685 0.07948414 1 0 -0.058727 0 3.753171 0 0 -0.036472 0 3.986429 0 0 -0.042699 0 4.007385 0 0 -0.012331 -0.032289 0 3.971978 0 +C C44 1 0.02723910 0.90537710 0.93338886 1 0 -0.062654 0 3.724944 0 0 -0.087122 0 3.975838 0 0 -0.086886 0 3.995245 0 0 -0.080473 -0.087106 0 3.962539 0 +C C45 1 0.97275943 0.09464025 0.06660476 1 0 -0.062731 0 3.724845 0 0 -0.087191 0 3.975752 0 0 -0.086955 0 3.995158 0 0 -0.080525 -0.08717 0 3.962445 0 +C C46 1 0.13106551 0.07439446 0.98746644 1 0 -0.075224 0 3.715349 0 0 -0.099628 0 3.969651 0 0 -0.100583 0 3.988782 0 0 -0.080454 -0.098978 0 3.956687 0 +C C47 1 0.86892644 0.92561088 0.01252989 1 0 -0.075254 0 3.71555 0 0 -0.099732 0 3.969891 0 0 -0.100682 0 3.989019 0 0 -0.080528 -0.099089 0 3.956938 0 +C C48 1 0.82999190 0.73500546 0.81646781 1 0 0.637013 0 3.899667 0 0 0.588167 0 4.191196 0 0 0.622023 0 4.185175 0 0 0.203906 0.564838 0 4.195201 0 +C C49 1 0.17002410 0.26498927 0.18353220 1 0 0.636906 0 3.900013 0 0 0.588068 0 4.191588 0 0 0.621922 0 4.185568 0 0 0.203828 0.564743 0 4.195585 0 +C C50 1 0.91937907 0.61291973 0.90914984 1 0 -0.055473 0 3.74556 0 0 -0.031676 0 3.974861 0 0 -0.03747 0 3.996043 0 0 -0.010359 -0.028238 0 3.961192 0 +C C51 1 0.08063794 0.38707826 0.09085047 1 0 -0.055498 0 3.745463 0 0 -0.031845 0 3.974991 0 0 -0.037641 0 3.996173 0 0 -0.010349 -0.028413 0 3.961326 0 +C C52 1 0.83534042 0.53660625 0.05179988 1 0 -0.065842 0 3.716176 0 0 -0.089184 0 3.963422 0 0 -0.090314 0 3.983351 0 0 -0.078895 -0.088458 0 3.950306 0 +C C53 1 0.16466897 0.46339608 0.94819421 1 0 -0.065838 0 3.716285 0 0 -0.089158 0 3.963621 0 0 -0.09029 0 3.983556 0 0 -0.078961 -0.088432 0 3.950508 0 +C C54 1 0.08529824 0.57534545 0.85734394 1 0 -0.071151 0 3.718538 0 0 -0.095063 0 3.971189 0 0 -0.095147 0 3.989275 0 0 -0.078882 -0.094695 0 3.95924 0 +C C55 1 0.91471755 0.42465253 0.14265576 1 0 -0.071068 0 3.718309 0 0 -0.094899 0 3.97103 0 0 -0.094982 0 3.989113 0 0 -0.078894 -0.094528 0 3.959085 0 +C C56 1 0.75489555 0.17256935 0.74451279 1 0 0.412843 0 3.794957 0 0 0.335047 0 4.087501 0 0 0.363405 0 4.089065 0 0 0.189012 0.316148 0 4.085522 0 +C C57 1 0.24510370 0.82743716 0.25548309 1 0 0.412896 0 3.794912 0 0 0.33503 0 4.087528 0 0 0.363389 0 4.08909 0 0 0.189023 0.316126 0 4.085552 0 +C C58 1 0.81749304 0.35777098 0.80324173 1 0 -0.183776 0 3.655757 0 0 -0.288546 0 3.910634 0 0 -0.285913 0 3.92255 0 0 -0.132471 -0.29001 0 3.902552 0 +C C59 1 0.18250136 0.64223439 0.19675490 1 0 -0.183665 0 3.655849 0 0 -0.28846 0 3.910706 0 0 -0.285828 0 3.922622 0 0 -0.132366 -0.28992 0 3.902625 0 +C C60 1 0.01834175 0.28614220 0.61685227 1 0 -0.164052 0 3.627825 0 0 -0.264969 0 3.874365 0 0 -0.260906 0 3.883277 0 0 -0.132491 -0.267451 0 3.868117 0 +C C61 1 0.98165646 0.71386099 0.38314794 1 0 -0.164032 0 3.627801 0 0 -0.26494 0 3.874339 0 0 -0.26088 0 3.883249 0 0 -0.132484 -0.267429 0 3.868089 0 +N N62 1 0.85986158 0.26680214 0.72405881 1 0 -0.088244 0 3.512995 0 0 0.018449 0 3.744054 0 0 -0.002303 0 3.770855 0 0 -0.276317 0.032357 0 3.725334 0 +N N63 1 0.14013774 0.73320328 0.27593748 1 0 -0.088313 0 3.512991 0 0 0.01836 0 3.744118 0 0 -0.00239 0 3.770917 0 0 -0.276344 0.032269 0 3.725401 0 +O O64 1 0.47467884 0.13035302 0.52389859 1 0 -0.735236 0 2.076515 0 0 -0.665207 0 2.325171 0 0 -0.696885 0 2.317149 0 0 -0.366332 -0.642502 0 2.330954 0 +O O65 1 0.52530314 0.86963469 0.47611086 1 0 -0.735238 0 2.076755 0 0 -0.665206 0 2.325487 0 0 -0.696886 0 2.317476 0 0 -0.366249 -0.642499 0 2.331257 0 +O O66 1 0.36179385 0.28997868 0.35683864 1 0 -0.650222 0 1.975495 0 0 -0.595152 0 2.209421 0 0 -0.622523 0 2.201399 0 0 -0.344257 -0.576403 0 2.214501 0 +O O67 1 0.63820724 0.71001800 0.64316432 1 0 -0.650222 0 1.975453 0 0 -0.595126 0 2.209398 0 0 -0.6225 0 2.201383 0 0 -0.344248 -0.576393 0 2.21449 0 +O O68 1 0.35129173 0.87354387 0.76913095 1 0 -0.678738 0 2.006494 0 0 -0.611498 0 2.229518 0 0 -0.639871 0 2.221339 0 0 -0.347631 -0.591715 0 2.234667 0 +O O69 1 0.64870695 0.12645166 0.23087491 1 0 -0.678662 0 2.006523 0 0 -0.611455 0 2.229581 0 0 -0.639825 0 2.221401 0 0 -0.347624 -0.591674 0 2.234728 0 +O O70 1 0.44805204 0.01806408 0.82949889 1 0 -0.650764 0 2.004135 0 0 -0.596266 0 2.243256 0 0 -0.623707 0 2.234653 0 0 -0.343123 -0.576902 0 2.248618 0 +O O71 1 0.55194779 0.98193253 0.17050716 1 0 -0.650748 0 2.004156 0 0 -0.596262 0 2.24331 0 0 -0.623705 0 2.234715 0 0 -0.343092 -0.576896 0 2.248672 0 +O O72 1 0.90362520 0.80866549 0.68576716 1 0 -0.6737 0 1.987858 0 0 -0.609571 0 2.214663 0 0 -0.637303 0 2.205676 0 0 -0.337681 -0.590172 0 2.221209 0 +O O73 1 0.09638853 0.19132714 0.31422783 1 0 -0.673554 0 1.988057 0 0 -0.609407 0 2.214824 0 0 -0.637126 0 2.20583 0 0 -0.337565 -0.59001 0 2.221366 0 +O O74 1 0.67949818 0.76481380 0.86967416 1 0 -0.648687 0 1.939849 0 0 -0.597207 0 2.17013 0 0 -0.624505 0 2.161914 0 0 -0.358959 -0.577798 0 2.17547 0 +O O75 1 0.32051398 0.23518304 0.13032689 1 0 -0.648638 0 1.940027 0 0 -0.597149 0 2.170282 0 0 -0.624444 0 2.162068 0 0 -0.358909 -0.577738 0 2.175613 0 +O O76 1 0.78164270 0.09943042 0.67168489 1 0 -0.588673 0 2.105945 0 0 -0.526637 0 2.367174 0 0 -0.554224 0 2.361081 0 0 -0.354346 -0.507124 0 2.370741 0 +O O77 1 0.21835565 0.90057059 0.32831613 1 0 -0.588663 0 2.105928 0 0 -0.526632 0 2.36719 0 0 -0.554217 0 2.3611 0 0 -0.354383 -0.507116 0 2.370751 0 +O O78 1 0.81569544 0.04116494 0.42299493 1 0 -0.88365 0 1.851877 0 0 -0.827513 0 2.05277 0 0 -0.850312 0 2.019065 0 0 -0.625675 -0.811217 0 2.076531 0 +O O79 1 0.18429508 0.95884245 0.57700736 1 0 -0.883554 0 1.85192 0 0 -0.827415 0 2.05277 0 0 -0.850213 0 2.019068 0 0 -0.625687 -0.81112 0 2.076535 0 diff --git a/qmof_database/relaxed_structures/qmof-13dee69.cif b/qmof_database/relaxed_structures/qmof-13dee69.cif new file mode 100644 index 0000000000000000000000000000000000000000..ccf2963aeaffa5ee102d3b24c4372e44e03fe52e --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-13dee69.cif @@ -0,0 +1,127 @@ +# generated using pymatgen +data_MnH20C20N5O2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.38716684 +_cell_length_b 11.30544077 +_cell_length_c 11.71160745 +_cell_angle_alpha 90.00146371 +_cell_angle_beta 90.00085013 +_cell_angle_gamma 92.43128682 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural MnH20C20N5O2 +_chemical_formula_sum 'Mn2 H40 C40 N10 O4' +_cell_volume 977.21650128 +_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 +Mn Mn0 1 0.04899838 0.98264169 0.30342496 1 0.812893 0.79134 0.128003 3.541054 0.096 +Mn Mn1 1 0.95099325 0.01735565 0.80345116 1 0.812863 0.791371 -0.128054 3.541021 -0.096 +H H2 1 0.07009563 0.36479031 0.20502449 1 0.099432 0.111536 0.000301 1.045681 0.0 +H H3 1 0.92985341 0.63517255 0.70512202 1 0.099269 0.111333 -0.000301 1.045607 0.0 +H H4 1 0.83099383 0.51111247 0.22231014 1 0.097115 0.08914 4.3e-05 1.01571 0.0 +H H5 1 0.16899784 0.48887379 0.72233292 1 0.0971 0.089203 -4.3e-05 1.015593 0.0 +H H6 1 0.52281942 0.44859674 0.29290456 1 0.093595 0.090985 -0.000168 1.034445 0.0 +H H7 1 0.47720547 0.55141530 0.79286772 1 0.093614 0.091055 0.000168 1.03441 0.0 +H H8 1 0.45726552 0.23698494 0.34467422 1 0.106256 0.105299 0.00052 1.00562 0.0 +H H9 1 0.54274432 0.76302678 0.84465600 1 0.106217 0.105243 -0.00052 1.00574 0.0 +H H10 1 0.53925265 0.04628466 0.36817288 1 0.123037 0.092665 0.000856 1.025823 0.001 +H H11 1 0.46074339 0.95371533 0.86818419 1 0.123033 0.092739 -0.000859 1.025755 -0.001 +H H12 1 0.67997219 0.81235035 0.31063747 1 0.111028 0.069665 -0.001085 0.986719 -0.001 +H H13 1 0.32003901 0.18763386 0.81065256 1 0.111 0.069659 0.001085 0.986695 0.001 +H H14 1 0.92658341 0.84209783 0.51770194 1 0.121335 0.084069 -0.000632 0.956889 0.0 +H H15 1 0.07342917 0.15792708 0.01771121 1 0.121334 0.084174 0.000632 0.956864 0.0 +H H16 1 0.94767333 0.62385669 0.50487533 1 0.091588 0.088795 8e-05 1.000397 0.0 +H H17 1 0.05236236 0.37617402 0.00486415 1 0.091578 0.088886 -8e-05 1.00043 0.0 +H H18 1 0.79065075 0.61882368 0.39033944 1 0.090342 0.086699 -0.00014 1.011583 0.0 +H H19 1 0.20939998 0.38117681 0.89034032 1 0.090377 0.086611 0.000141 1.011893 0.0 +H H20 1 0.63527287 0.57343247 0.57406443 1 0.085638 0.078043 2.2e-05 1.035311 0.0 +H H21 1 0.36476494 0.42658596 0.07407876 1 0.085623 0.078072 -2.2e-05 1.035307 0.0 +H H22 1 0.71614956 0.71035146 0.63218149 1 0.090118 0.08542 -0.000734 1.013323 0.0 +H H23 1 0.28387071 0.28966770 0.13219682 1 0.090114 0.085425 0.000733 1.013357 0.0 +H H24 1 0.45954981 0.68182082 0.42818403 1 0.079904 0.068991 -0.000134 1.024585 0.0 +H H25 1 0.54046878 0.31817191 0.92819926 1 0.079873 0.068983 0.000134 1.024471 0.0 +H H26 1 0.40031181 0.72728100 0.56742993 1 0.086304 0.084994 0.00013 1.012505 0.0 +H H27 1 0.59971119 0.27272135 0.06745036 1 0.086289 0.084954 -0.00013 1.012316 0.0 +H H28 1 0.44662505 0.90023250 0.43836373 1 0.094509 0.094716 -0.00022 1.034667 0.0 +H H29 1 0.55335960 0.09975526 0.93840702 1 0.094432 0.094724 0.000221 1.034724 0.0 +H H30 1 0.60745000 0.90543897 0.55150529 1 0.097555 0.106816 -0.000662 0.989673 0.0 +H H31 1 0.39252910 0.09457984 0.05153051 1 0.097595 0.106818 0.000662 0.990091 0.0 +H H32 1 0.09197693 0.64150641 0.34521028 1 0.117841 0.078102 0.001351 1.012147 0.001 +H H33 1 0.90805365 0.35851148 0.84521031 1 0.117795 0.078037 -0.001351 1.011981 -0.001 +H H34 1 0.29162289 0.55675752 0.22159179 1 0.097405 0.089315 0.000461 1.028849 0.0 +H H35 1 0.70838494 0.44324729 0.72158691 1 0.09739 0.089289 -0.000461 1.028955 0.0 +H H36 1 0.55453063 0.56854664 0.08745957 1 0.09781 0.100603 -0.000174 1.018483 0.0 +H H37 1 0.44547332 0.43144744 0.58745108 1 0.097805 0.100599 0.000174 1.018434 0.0 +H H38 1 0.68350803 0.76605621 0.02872429 1 0.10261 0.093546 7.8e-05 1.023277 0.0 +H H39 1 0.31647776 0.23393010 0.52872682 1 0.102613 0.093623 -7.8e-05 1.023131 0.0 +H H40 1 0.55536162 0.94968056 0.10320249 1 0.105201 0.116356 0.00044 1.028578 0.0 +H H41 1 0.44461879 0.05032018 0.60322988 1 0.105209 0.116236 -0.00044 1.028686 0.0 +C C42 1 0.90199040 0.21661721 0.26389807 1 0.098755 0.310482 0.002998 4.057995 0.005 +C C43 1 0.09795815 0.78335788 0.76397096 1 0.098584 0.309987 -0.003002 4.058398 -0.005 +C C44 1 0.93558772 0.33755855 0.23538527 1 -0.11408 -0.227574 -0.013708 3.988032 -0.007 +C C45 1 0.06436688 0.66241575 0.73546171 1 -0.113657 -0.226789 0.013712 3.987895 0.007 +C C46 1 0.80129742 0.41889178 0.24595378 1 -0.093922 -0.065389 0.001335 4.06566 0.002 +C C47 1 0.19867892 0.58109959 0.74599277 1 -0.094026 -0.065793 -0.001333 4.06593 -0.002 +C C48 1 0.62729350 0.38396676 0.28550134 1 -0.110604 -0.12297 -0.019845 4.058131 -0.011 +C C49 1 0.37270721 0.61603095 0.78550439 1 -0.1106 -0.122908 0.019853 4.05821 0.011 +C C50 1 0.59147297 0.26684674 0.31490816 1 -0.07952 -0.086172 0.005107 3.982969 0.004 +C C51 1 0.40852602 0.73315532 0.81490930 1 -0.079468 -0.086238 -0.005106 3.98309 -0.004 +C C52 1 0.72637269 0.18207956 0.30745788 1 -0.027673 -0.07083 -0.01444 4.023655 -0.008 +C C53 1 0.27360766 0.81790994 0.80748631 1 -0.027749 -0.070469 0.014445 4.02373 0.008 +C C54 1 0.68109714 0.06424429 0.34483111 1 0.071255 0.096015 -0.005971 3.916985 -0.002 +C C55 1 0.31887517 0.93575333 0.84484919 1 0.071327 0.095818 0.005971 3.917058 0.002 +C C56 1 0.72214203 0.85972188 0.38935503 1 0.012388 0.090938 0.001891 3.816801 0.002 +C C57 1 0.27786254 0.14027690 0.88937539 1 0.012462 0.091073 -0.00189 3.816782 -0.002 +C C58 1 0.88384854 0.79602718 0.43832949 1 0.013579 0.080504 0.000729 3.836692 0.001 +C C59 1 0.11616514 0.20398885 0.93833880 1 0.013641 0.080187 -0.000728 3.837033 -0.001 +C C60 1 0.83142877 0.66804749 0.46796408 1 -0.164816 -0.199574 -0.000406 3.931051 0.0 +C C61 1 0.16860080 0.33197287 0.96796337 1 -0.164831 -0.199426 0.000407 3.93125 0.0 +C C62 1 0.67313244 0.66559888 0.55258364 1 -0.169598 -0.150571 -0.000263 3.944898 0.0 +C C63 1 0.32689363 0.33441368 0.05259278 1 -0.169376 -0.150478 0.000263 3.944578 0.0 +C C64 1 0.51115380 0.72868758 0.50477894 1 -0.169893 -0.135662 0.000121 3.937638 0.0 +C C65 1 0.48887119 0.27130597 0.00479403 1 -0.170035 -0.135724 -0.00012 3.937139 0.0 +C C66 1 0.56454865 0.85702490 0.47373294 1 -0.165747 -0.210677 -0.001242 3.895697 -0.001 +C C67 1 0.43544987 0.14297531 0.97376167 1 -0.165662 -0.210691 0.001244 3.896117 0.001 +C C68 1 0.12509950 0.73181334 0.31572541 1 0.07125 0.087581 -0.001308 3.94341 0.001 +C C69 1 0.87491742 0.26819315 0.81572718 1 0.071302 0.087737 0.001315 3.943168 -0.001 +C C70 1 0.27203444 0.74563029 0.23663380 1 -0.027637 -0.069342 -0.006072 4.044226 -0.003 +C C71 1 0.72798054 0.25437492 0.73663897 1 -0.027561 -0.069254 0.006085 4.044235 0.003 +C C72 1 0.35053523 0.64249935 0.19443886 1 -0.092699 -0.117364 0.003031 4.039396 0.002 +C C73 1 0.64948249 0.35750116 0.69443815 1 -0.092753 -0.117462 -0.003034 4.039335 -0.002 +C C74 1 0.49612745 0.64866251 0.12017910 1 -0.112901 -0.130128 -0.010115 4.067386 -0.006 +C C75 1 0.50387905 0.35133776 0.62017859 1 -0.112824 -0.130013 0.010133 4.067089 0.006 +C C76 1 0.56876796 0.76038200 0.08710252 1 -0.08805 -0.050319 0.001853 4.046006 0.002 +C C77 1 0.43122909 0.23961030 0.58711053 1 -0.087978 -0.050385 -0.001854 4.046017 -0.002 +C C78 1 0.49725125 0.86340061 0.12785704 1 -0.106048 -0.213248 -0.00551 3.966895 -0.003 +C C79 1 0.50273649 0.13659991 0.62787344 1 -0.106106 -0.213078 0.00552 3.967301 0.003 +C C80 1 0.34681545 0.85965851 0.20292540 1 0.1011 0.305626 0.00294 4.054281 0.003 +C C81 1 0.65318686 0.14035112 0.70293732 1 0.101061 0.30561 -0.002942 4.05437 -0.003 +N N82 1 0.79369301 0.97824087 0.35242764 1 -0.361142 -0.269822 -0.00388 3.526241 -0.007 +N N83 1 0.20629303 0.02175693 0.85245040 1 -0.361177 -0.269741 0.003871 3.526468 0.007 +N N84 1 0.03051230 0.81761813 0.35500159 1 -0.362046 -0.243867 0.001073 3.562778 -0.003 +N N85 1 0.96950346 0.18239740 0.85500726 1 -0.362255 -0.244013 -0.001069 3.562652 0.003 +N N86 1 0.96104503 0.89212395 0.12244784 1 -0.156375 -0.350249 0.027275 2.772045 0.02 +N N87 1 0.03892966 0.10782686 0.62246175 1 -0.156497 -0.350559 -0.027329 2.771136 -0.02 +N N88 1 0.91454610 0.93261368 0.03548140 1 0.111413 0.418564 0.004644 4.392434 0.003 +N N89 1 0.08544398 0.06737369 0.53546060 1 0.111469 0.41885 -0.004634 4.3919 -0.003 +N N90 1 0.84797011 0.96410386 0.94793863 1 -0.266877 -0.414033 0.01969 3.064931 0.006 +N N91 1 0.15200813 0.03594438 0.44791405 1 -0.266877 -0.414195 -0.019667 3.065399 -0.006 +O O92 1 0.02939218 0.14012276 0.24700980 1 -0.308315 -0.4391 0.008747 2.387272 0.0 +O O93 1 0.97055041 0.85985011 0.74708078 1 -0.308274 -0.439119 -0.008728 2.387204 0.0 +O O94 1 0.28455119 0.95972711 0.24112946 1 -0.3033 -0.429902 0.034467 2.393956 0.023 +O O95 1 0.71543830 0.04028004 0.74115061 1 -0.303274 -0.429969 -0.034468 2.393773 -0.023 diff --git a/qmof_database/relaxed_structures/qmof-19c6b8e.cif b/qmof_database/relaxed_structures/qmof-19c6b8e.cif new file mode 100644 index 0000000000000000000000000000000000000000..5d0d1910c2eb853e3eeeac59c447e3fe0e70099c --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-19c6b8e.cif @@ -0,0 +1,138 @@ +# generated using pymatgen +data_Tb2H16C15(N3O7)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.61242704 +_cell_length_b 9.71639917 +_cell_length_c 15.95857175 +_cell_angle_alpha 86.48760359 +_cell_angle_beta 82.88512926 +_cell_angle_gamma 60.35360453 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Tb2H16C15(N3O7)2 +_chemical_formula_sum 'Tb4 H32 C30 N12 O28' +_cell_volume 1285.41222945 +_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 +Tb Tb0 1 0.49991399 0.09819366 0.87570109 1 0 1.555645 2.097399 0 2.236221 0 +Tb Tb1 1 0.59808789 0.90182020 0.37571510 1 0 1.555638 2.097298 0 2.236415 0 +Tb Tb2 1 0.49558710 0.90764421 0.12469880 1 0 1.492734 2.135054 0 2.057371 0 +Tb Tb3 1 0.40321049 0.09237217 0.62470205 1 0 1.492782 2.135052 0 2.057226 0 +H H4 1 0.85214584 0.93849489 0.10223374 1 0 0.124494 0.124947 0 1.005285 0 +H H5 1 0.79063773 0.06150318 0.60222284 1 0 0.124477 0.124937 0 1.005367 0 +H H6 1 0.98459757 0.82243052 0.01517605 1 0 0.121508 0.119844 0 0.957313 0 +H H7 1 0.80700934 0.17756467 0.51515708 1 0 0.121567 0.119972 0 0.957084 0 +H H8 1 0.05539639 0.12498814 0.91663848 1 0 0.123027 0.128915 0 0.957928 0 +H H9 1 0.18036818 0.87502340 0.41664197 1 0 0.123047 0.128972 0 0.958022 0 +H H10 1 0.10291359 0.92543251 0.91469924 1 0 0.125385 0.129755 0 0.948312 0 +H H11 1 0.02832789 0.07456978 0.41469759 1 0 0.125444 0.129845 0 0.948189 0 +H H12 1 0.49351241 0.29126161 0.15127425 1 0 0.123328 0.126503 0 1.004054 0 +H H13 1 0.78477213 0.70876266 0.65127781 1 0 0.12333 0.126475 0 1.004174 0 +H H14 1 0.35183742 0.41650565 0.23415184 1 0 0.117718 0.112629 0 0.975091 0 +H H15 1 0.76834495 0.58349840 0.73416810 1 0 0.117679 0.112635 0 0.97504 0 +H H16 1 0.43253312 0.51011097 0.33680535 1 0 0.122742 0.124578 0 0.956949 0 +H H17 1 0.94263771 0.48988536 0.83680369 1 0 0.122759 0.124655 0 0.956838 0 +H H18 1 0.63634907 0.45619448 0.34015189 1 0 0.118706 0.117219 0 0.972274 0 +H H19 1 0.09256386 0.54378187 0.84015422 1 0 0.118732 0.117278 0 0.972074 0 +H H20 1 0.10102266 0.55583085 0.19766185 1 0 0.119214 0.113944 0 0.972849 0 +H H21 1 0.65683531 0.44418684 0.69767839 1 0 0.119253 0.11403 0 0.973004 0 +H H22 1 0.00547825 0.46294793 0.26009381 1 0 0.120506 0.120143 0 0.964171 0 +H H23 1 0.46841323 0.53703136 0.76009726 1 0 0.120597 0.120276 0 0.964205 0 +H H24 1 0.14061346 0.54241988 0.05662753 1 0 0.119878 0.116957 0 0.96587 0 +H H25 1 0.68304427 0.45758158 0.55663335 1 0 0.119906 0.11696 0 0.965943 0 +H H26 1 0.06434347 0.45138854 0.99747451 1 0 0.124401 0.125746 0 0.978185 0 +H H27 1 0.51571976 0.54862978 0.49747312 1 0 0.124409 0.125776 0 0.978106 0 +H H28 1 0.63729415 0.72787892 0.95819951 1 0 0.313668 0.410536 0 0.905759 0 +H H29 1 0.36516340 0.27212207 0.45819609 1 0 0.31369 0.410663 0 0.905612 0 +H H30 1 0.56161284 0.63751499 0.01436169 1 0 0.33883 0.424793 0 0.848227 0 +H H31 1 0.19910651 0.36249825 0.51437631 1 0 0.338769 0.424725 0 0.848364 0 +H H32 1 0.17760704 0.97991700 0.19880290 1 0 0.329803 0.420835 0 0.858804 0 +H H33 1 0.15750845 0.02008174 0.69879730 1 0 0.329804 0.42072 0 0.85909 0 +H H34 1 0.19352898 0.13130159 0.18694820 1 0 0.306261 0.39079 0 0.937255 0 +H H35 1 0.32483339 0.86869125 0.68695141 1 0 0.306302 0.390827 0 0.937218 0 +C C36 1 0.89809319 0.17700543 0.07320099 1 0 0.342601 0.487247 0 4.136205 0 +C C37 1 0.07512500 0.82297121 0.57319131 1 0 0.342475 0.487181 0 4.135893 0 +C C38 1 0.72776690 0.32385645 0.18358126 1 0 0.343915 0.490813 0 4.125777 0 +C C39 1 0.05162233 0.67614723 0.68357263 1 0 0.343824 0.49076 0 4.125754 0 +C C40 1 0.93094257 0.36596898 0.12840139 1 0 0.343169 0.482429 0 4.132872 0 +C C41 1 0.29693964 0.63399397 0.62839629 1 0 0.34311 0.482406 0 4.132942 0 +C C42 1 0.89178489 0.94294047 0.03535016 1 0 -0.047828 -0.201728 0 3.904402 0 +C C43 1 0.83472385 0.05704471 0.53534099 1 0 -0.047958 -0.202015 0 3.904482 0 +C C44 1 0.75072637 0.99403573 0.98414715 1 0 0.221912 0.663335 0 4.114934 0 +C C45 1 0.74475531 0.00596133 0.48413618 1 0 0.221803 0.663254 0 4.115309 0 +C C46 1 0.08718185 0.01930609 0.95625207 1 0 -0.04742 -0.198972 0 3.89818 0 +C C47 1 0.10647027 0.98070214 0.45624702 1 0 -0.047643 -0.199394 0 3.898437 0 +C C48 1 0.24925115 0.97143017 0.98724834 1 0 0.230468 0.681141 0 4.144764 0 +C C49 1 0.22066335 0.02858062 0.48724060 1 0 0.230576 0.681213 0 4.144769 0 +C C50 1 0.47587299 0.32047520 0.21820186 1 0 -0.049176 -0.196525 0 3.879967 0 +C C51 1 0.79634688 0.67953208 0.71820269 1 0 -0.049163 -0.196536 0 3.880081 0 +C C52 1 0.49788124 0.17639672 0.27121638 1 0 0.228381 0.670595 0 4.077119 0 +C C53 1 0.67426615 0.82360903 0.77121331 1 0 0.228407 0.670617 0 4.076936 0 +C C54 1 0.54197491 0.49435247 0.29778696 1 0 -0.050211 -0.202685 0 3.906923 0 +C C55 1 0.03632734 0.50564142 0.79778760 1 0 -0.050233 -0.202897 0 3.906658 0 +C C56 1 0.51091863 0.65602513 0.26181456 1 0 0.230067 0.67707 0 4.140506 0 +C C57 1 0.16694570 0.34397232 0.76181619 1 0 0.230177 0.677269 0 4.140493 0 +C C58 1 0.99970776 0.53209424 0.20219204 1 0 -0.05086 -0.206294 0 3.933171 0 +C C59 1 0.53180281 0.46790421 0.70219224 1 0 -0.050958 -0.206714 0 3.933679 0 +C C60 1 0.84520147 0.69088170 0.21508837 1 0 0.23831 0.689143 0 4.135983 0 +C C61 1 0.53609436 0.30910634 0.71507122 1 0 0.238357 0.689303 0 4.135481 0 +C C62 1 0.12089704 0.44041876 0.05511221 1 0 -0.049301 -0.208444 0 3.926821 0 +C C63 1 0.56134196 0.55958613 0.55510033 1 0 -0.049236 -0.208379 0 3.926232 0 +C C64 1 0.28546932 0.29101446 0.04450222 1 0 0.236659 0.680181 0 4.131206 0 +C C65 1 0.57649988 0.70900222 0.54448828 1 0 0.236563 0.680011 0 4.130828 0 +N N66 1 0.95998728 0.04688337 0.02301431 1 0 -0.274263 -0.076598 0 3.660797 0 +N N67 1 0.00687233 0.95308571 0.52299671 1 0 -0.27402 -0.076124 0 3.660374 0 +N N68 1 0.58627018 0.37459611 0.23469791 1 0 -0.270955 -0.078713 0 3.625113 0 +N N69 1 0.96087201 0.62539637 0.73469064 1 0 -0.270877 -0.078617 0 3.624823 0 +N N70 1 0.01612107 0.44423062 0.12872968 1 0 -0.281398 -0.083615 0 3.688901 0 +N N71 1 0.46037682 0.55576460 0.62872586 1 0 -0.281428 -0.083519 0 3.688901 0 +N N72 1 0.76804938 0.20738991 0.12831204 1 0 -0.355865 -0.538829 0 3.250861 0 +N N73 1 0.97544156 0.79260307 0.62829740 1 0 -0.355691 -0.538751 0 3.250859 0 +N N74 1 0.81375439 0.39660174 0.19230956 1 0 -0.350312 -0.531312 0 3.250847 0 +N N75 1 0.21035278 0.60339376 0.69230235 1 0 -0.350314 -0.531362 0 3.250972 0 +N N76 1 0.97485765 0.26243657 0.06478100 1 0 -0.354566 -0.542522 0 3.267925 0 +N N77 1 0.23731965 0.73754144 0.56477988 1 0 -0.354584 -0.542582 0 3.267749 0 +O O78 1 0.63419735 0.96892174 0.01306011 1 0 -0.439297 -0.756949 0 2.422597 0 +O O79 1 0.60311200 0.03107127 0.51305265 1 0 -0.439252 -0.756952 0 2.422607 0 +O O80 1 0.75057892 0.05872171 0.91322932 1 0 -0.369598 -0.599737 0 2.166123 0 +O O81 1 0.80929919 0.94127919 0.41321929 1 0 -0.369501 -0.599617 0 2.166351 0 +O O82 1 0.27966157 0.91151418 0.06000460 1 0 -0.387367 -0.680856 0 2.281268 0 +O O83 1 0.19117577 0.08847731 0.55999967 1 0 -0.387378 -0.680851 0 2.281413 0 +O O84 1 0.34903677 0.99238923 0.93563711 1 0 -0.430812 -0.727332 0 2.37142 0 +O O85 1 0.34141438 0.00762824 0.43563381 1 0 -0.430876 -0.727315 0 2.371407 0 +O O86 1 0.52119671 0.04976219 0.23679370 1 0 -0.406454 -0.73531 0 2.35242 0 +O O87 1 0.57096176 0.95025028 0.73678569 1 0 -0.406483 -0.735376 0 2.352253 0 +O O88 1 0.49733983 0.18249751 0.35070212 1 0 -0.367999 -0.631216 0 2.210529 0 +O O89 1 0.67984555 0.81752552 0.85069731 1 0 -0.367994 -0.631139 0 2.210439 0 +O O90 1 0.47128449 0.69332368 0.18731854 1 0 -0.398653 -0.652086 0 2.219004 0 +O O91 1 0.16461954 0.30667413 0.68732669 1 0 -0.398627 -0.652078 0 2.219469 0 +O O92 1 0.52379554 0.74642643 0.31069579 1 0 -0.409542 -0.72162 0 2.361668 0 +O O93 1 0.27023651 0.25355590 0.81069807 1 0 -0.409801 -0.721833 0 2.361548 0 +O O94 1 0.75643463 0.74864565 0.15592228 1 0 -0.400702 -0.670264 0 2.341802 0 +O O95 1 0.50509192 0.25136276 0.65590744 1 0 -0.400679 -0.670167 0 2.342055 0 +O O96 1 0.82128397 0.75390613 0.28646442 1 0 -0.421978 -0.677275 0 2.282845 0 +O O97 1 0.57521206 0.24606130 0.78645112 1 0 -0.422155 -0.67744 0 2.282289 0 +O O98 1 0.32128813 0.18371532 0.10025149 1 0 -0.373886 -0.673738 0 2.369754 0 +O O99 1 0.50499627 0.81629439 0.60024480 1 0 -0.37392 -0.673753 0 2.369524 0 +O O100 1 0.37503785 0.28720741 0.97801808 1 0 -0.42201 -0.682882 0 2.251513 0 +O O101 1 0.66225653 0.71281026 0.47800774 1 0 -0.421944 -0.682652 0 2.251637 0 +O O102 1 0.62306816 0.69205150 0.01605804 1 0 -0.600543 -0.799217 0 2.01758 0 +O O103 1 0.31510543 0.30795036 0.51605251 1 0 -0.600509 -0.799246 0 2.017522 0 +O O104 1 0.23229667 0.03144725 0.21901883 1 0 -0.602287 -0.78786 0 2.000756 0 +O O105 1 0.26372553 0.96855339 0.71901479 1 0 -0.602301 -0.787766 0 2.001023 0 diff --git a/qmof_database/relaxed_structures/qmof-1c6ad32.cif b/qmof_database/relaxed_structures/qmof-1c6ad32.cif new file mode 100644 index 0000000000000000000000000000000000000000..f1977046daf5ed187b633068680d96fef20830fd --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-1c6ad32.cif @@ -0,0 +1,171 @@ +# generated using pymatgen +data_Mo2H10C7(NO)6 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.34659344 +_cell_length_b 11.71689847 +_cell_length_c 11.93944913 +_cell_angle_alpha 90.00000774 +_cell_angle_beta 90.00000793 +_cell_angle_gamma 89.99999729 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Mo2H10C7(NO)6 +_chemical_formula_sum 'Mo8 H40 C28 N24 O24' +_cell_volume 1307.52592437 +_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 +Mo Mo0 1 0.37314779 0.07443187 0.86402146 1 0 2.10341 0 4.238526 0 0 2.094084 0 4.804278 0 0 2.195356 0 4.772302 0 0 1.543454 2.01889 0 4.833869 0 +Mo Mo1 1 0.12685264 0.92556834 0.36402189 1 0 2.103426 0 4.238585 0 0 2.094097 0 4.804346 0 0 2.195372 0 4.772366 0 0 1.543441 2.018906 0 4.833932 0 +Mo Mo2 1 0.62685302 0.57443106 0.63597832 1 0 2.103506 0 4.238575 0 0 2.094194 0 4.804302 0 0 2.195461 0 4.772333 0 0 1.543494 2.018999 0 4.833896 0 +Mo Mo3 1 0.87314807 0.42556910 0.13597787 1 0 2.103487 0 4.238498 0 0 2.094188 0 4.804218 0 0 2.195448 0 4.772251 0 0 1.54351 2.018989 0 4.83381 0 +Mo Mo4 1 0.37293375 0.09530594 0.16875823 1 0 2.099939 0 4.254309 0 0 2.091073 0 4.81831 0 0 2.19198 0 4.787555 0 0 1.545594 2.01578 0 4.847473 0 +Mo Mo5 1 0.12706665 0.90469509 0.66875873 1 0 2.099914 0 4.254392 0 0 2.091036 0 4.81841 0 0 2.191944 0 4.78765 0 0 1.54558 2.015741 0 4.847572 0 +Mo Mo6 1 0.62706698 0.59530516 0.33124149 1 0 2.099875 0 4.254368 0 0 2.090991 0 4.818386 0 0 2.191904 0 4.787618 0 0 1.545565 2.015696 0 4.847546 0 +Mo Mo7 1 0.87293308 0.40469417 0.83124194 1 0 2.099833 0 4.254389 0 0 2.090941 0 4.818413 0 0 2.191859 0 4.787643 0 0 1.545551 2.015652 0 4.847576 0 +H H8 1 0.28351083 0.76492347 0.86227854 1 0 0.133474 0 0.952154 0 0 0.14257 0 1.014268 0 0 0.146477 0 1.009176 0 0 0.146238 0.139663 0 1.018019 0 +H H9 1 0.21648960 0.23507674 0.36227889 1 0 0.133467 0 0.952138 0 0 0.142557 0 1.014258 0 0 0.146464 0 1.009165 0 0 0.14623 0.139651 0 1.018008 0 +H H10 1 0.71648997 0.26492338 0.63772043 1 0 0.133442 0 0.952199 0 0 0.142574 0 1.014267 0 0 0.146482 0 1.009172 0 0 0.146222 0.139669 0 1.018018 0 +H H11 1 0.78351112 0.73507677 0.13772085 1 0 0.133472 0 0.952157 0 0 0.142566 0 1.014269 0 0 0.146472 0 1.009178 0 0 0.14624 0.139662 0 1.018017 0 +H H12 1 0.36072286 0.78032767 0.21167064 1 0 0.127557 0 0.92389 0 0 0.13797 0 0.982648 0 0 0.140898 0 0.978743 0 0 0.152819 0.135792 0 0.985528 0 +H H13 1 0.13927754 0.21967251 0.71166937 1 0 0.12755 0 0.923915 0 0 0.137962 0 0.982679 0 0 0.140892 0 0.978772 0 0 0.152822 0.135784 0 0.98556 0 +H H14 1 0.63927678 0.28032846 0.28832994 1 0 0.127544 0 0.923917 0 0 0.137953 0 0.982692 0 0 0.140884 0 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1.693472 0 0 -0.52888 -0.685712 0 1.710985 0 +O O108 1 0.35818190 0.20652996 0.80064669 1 0 -0.710486 0 1.46379 0 0 -0.718165 0 1.72041 0 0 -0.746468 0 1.711102 0 0 -0.53114 -0.697996 0 1.728075 0 +O O109 1 0.14181852 0.79347024 0.30064626 1 0 -0.710518 0 1.463822 0 0 -0.718196 0 1.720447 0 0 -0.746502 0 1.711139 0 0 -0.53114 -0.698026 0 1.728109 0 +O O110 1 0.64181891 0.70653001 0.69935396 1 0 -0.710525 0 1.46378 0 0 -0.718208 0 1.720398 0 0 -0.746512 0 1.711092 0 0 -0.531134 -0.69803 0 1.72806 0 +O O111 1 0.85818220 0.29346930 0.19935181 1 0 -0.710541 0 1.463739 0 0 -0.718229 0 1.720363 0 0 -0.746531 0 1.711055 0 0 -0.531159 -0.698052 0 1.728025 0 +O O112 1 0.24910042 0.98642662 0.77002555 1 0 -0.957398 0 1.912562 0 0 -0.960344 0 2.240331 0 0 -1.008157 0 2.240845 0 0 -0.607249 -0.924264 0 2.239183 0 +O O113 1 0.25089999 0.01357357 0.27002671 1 0 -0.957391 0 1.912482 0 0 -0.960372 0 2.24032 0 0 -1.008158 0 2.240769 0 0 -0.607247 -0.924282 0 2.239152 0 +O O114 1 0.75089930 0.48642654 0.72997345 1 0 -0.957394 0 1.912554 0 0 -0.96038 0 2.240403 0 0 -1.00816 0 2.240837 0 0 -0.607261 -0.924291 0 2.239235 0 +O O115 1 0.74910074 0.51357277 0.22997383 1 0 -0.957416 0 1.912572 0 0 -0.960386 0 2.240381 0 0 -1.008177 0 2.240847 0 0 -0.607271 -0.924299 0 2.239213 0 +O O116 1 0.53868826 0.05834650 0.22211832 1 0 -0.709129 0 1.469337 0 0 -0.710608 0 1.728319 0 0 -0.738973 0 1.720485 0 0 -0.5285 -0.690127 0 1.734702 0 +O O117 1 0.96131178 0.94165366 0.72211802 1 0 -0.70912 0 1.469335 0 0 -0.710596 0 1.728301 0 0 -0.738958 0 1.720466 0 0 -0.528504 -0.690118 0 1.734688 0 +O O118 1 0.46131247 0.55834572 0.27788223 1 0 -0.709114 0 1.469343 0 0 -0.710574 0 1.728303 0 0 -0.738938 0 1.720467 0 0 -0.528489 -0.690091 0 1.734686 0 +O O119 1 0.03868795 0.44165362 0.77788182 1 0 -0.709125 0 1.469358 0 0 -0.710581 0 1.728314 0 0 -0.738947 0 1.72048 0 0 -0.528494 -0.690098 0 1.734699 0 +O O120 1 0.34538681 0.23370264 0.21575119 1 0 -0.722957 0 1.451171 0 0 -0.729356 0 1.706125 0 0 -0.757609 0 1.696201 0 0 -0.538904 -0.709023 0 1.714123 0 +O O121 1 0.15461359 0.76629755 0.71575084 1 0 -0.722953 0 1.451178 0 0 -0.729353 0 1.706141 0 0 -0.757607 0 1.696215 0 0 -0.538896 -0.709019 0 1.71414 0 +O O122 1 0.65461391 0.73370185 0.28424938 1 0 -0.722934 0 1.451187 0 0 -0.72933 0 1.706151 0 0 -0.757585 0 1.696225 0 0 -0.538883 -0.708991 0 1.714145 0 +O O123 1 0.84538614 0.26629747 0.78424898 1 0 -0.722938 0 1.451186 0 0 -0.729346 0 1.706163 0 0 -0.757606 0 1.696244 0 0 -0.538896 -0.709008 0 1.71416 0 diff --git a/qmof_database/relaxed_structures/qmof-1d7c595.cif b/qmof_database/relaxed_structures/qmof-1d7c595.cif new file mode 100644 index 0000000000000000000000000000000000000000..843bbae1ee221ccebb28a74128b2f5b2f70381e7 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-1d7c595.cif @@ -0,0 +1,187 @@ +# generated using pymatgen +data_ZnH11C18NO4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.38935475 +_cell_length_b 11.85223122 +_cell_length_c 13.47896098 +_cell_angle_alpha 93.79411975 +_cell_angle_beta 108.31296693 +_cell_angle_gamma 103.58897265 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH11C18NO4 +_chemical_formula_sum 'Zn4 H44 C72 N4 O16' +_cell_volume 1513.86157287 +_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 0.33454706 0.48838246 0.29297498 1 0 1.099338 0 1.7372 0 0 0.913544 0 2.20453 0 0 0.964437 0 2.143606 0 0 0.702914 0.877764 0 2.246323 0 +Zn Zn1 1 0.66545081 0.51161577 0.70702139 1 0 1.099396 0 1.737208 0 0 0.913617 0 2.204511 0 0 0.964512 0 2.143583 0 0 0.702941 0.877837 0 2.246301 0 +Zn Zn2 1 0.56282472 0.50619984 0.14655958 1 0 1.095408 0 1.798122 0 0 0.916249 0 2.265372 0 0 0.965499 0 2.206602 0 0 0.698561 0.880893 0 2.306348 0 +Zn Zn3 1 0.43717603 0.49380098 0.85344137 1 0 1.09535 0 1.798124 0 0 0.916207 0 2.265346 0 0 0.965457 0 2.206582 0 0 0.698549 0.880844 0 2.306335 0 +H H4 1 0.81345024 0.59327836 0.07022477 1 0 0.089919 0 0.924183 0 0 0.101106 0 0.98141 0 0 0.103572 0 0.979971 0 0 0.12047 0.099325 0 0.982415 0 +H H5 1 0.18654587 0.40672067 0.92978013 1 0 0.089939 0 0.924116 0 0 0.101117 0 0.981369 0 0 0.103583 0 0.979934 0 0 0.120476 0.099338 0 0.982372 0 +H H6 1 0.06337934 0.71534323 0.16507356 1 0 0.124038 0 0.962966 0 0 0.133749 0 1.021512 0 0 0.137249 0 1.020073 0 0 0.109159 0.130779 0 1.023305 0 +H H7 1 0.93661449 0.28465502 0.83492109 1 0 0.124082 0 0.962935 0 0 0.133856 0 1.021413 0 0 0.13736 0 1.01997 0 0 0.109184 0.130881 0 1.023216 0 +H H8 1 0.12158202 0.82909385 0.34349760 1 0 0.092347 0 0.96056 0 0 0.103873 0 1.023176 0 0 0.105744 0 1.022841 0 0 0.105229 0.102321 0 1.023713 0 +H H9 1 0.87842268 0.17090967 0.65649632 1 0 0.092392 0 0.960547 0 0 0.103925 0 1.023134 0 0 0.105773 0 1.02283 0 0 0.105218 0.102371 0 1.023669 0 +H H10 1 0.68972969 0.68477528 0.32077477 1 0 0.093309 0 0.944529 0 0 0.101585 0 1.008932 0 0 0.104367 0 1.006266 0 0 0.122059 0.099555 0 1.010847 0 +H H11 1 0.31028074 0.31522721 0.67923383 1 0 0.093313 0 0.944503 0 0 0.101568 0 1.008942 0 0 0.104348 0 1.006278 0 0 0.122065 0.099495 0 1.01091 0 +H H12 1 0.05389957 0.87503017 0.49586498 1 0 0.089637 0 0.962359 0 0 0.101071 0 1.026175 0 0 0.103046 0 1.026688 0 0 0.098603 0.099527 0 1.026085 0 +H H13 1 0.94610566 0.12497500 0.50414031 1 0 0.089613 0 0.962374 0 0 0.101064 0 1.026181 0 0 0.103039 0 1.026693 0 0 0.098616 0.099518 0 1.026092 0 +H H14 1 0.73365795 0.79295252 0.45424822 1 0 0.102119 0 0.974004 0 0 0.113661 0 1.035357 0 0 0.116446 0 1.033618 0 0 0.103441 0.111501 0 1.036796 0 +H H15 1 0.26634079 0.20704834 0.54574928 1 0 0.102088 0 0.974067 0 0 0.113631 0 1.035418 0 0 0.116413 0 1.033685 0 0 0.103457 0.111479 0 1.036854 0 +H H16 1 0.64587060 0.85337214 0.57621637 1 0 0.09408 0 0.989839 0 0 0.101869 0 1.057379 0 0 0.103998 0 1.057577 0 0 0.098787 0.100211 0 1.057552 0 +H H17 1 0.35412437 0.14662957 0.42378472 1 0 0.094049 0 0.989948 0 0 0.101836 0 1.057486 0 0 0.103965 0 1.057684 0 0 0.09877 0.100177 0 1.057657 0 +H H18 1 0.67145529 0.93317789 0.75827688 1 0 0.086068 0 0.974571 0 0 0.096594 0 1.039304 0 0 0.097986 0 1.040745 0 0 0.093999 0.09586 0 1.037946 0 +H H19 1 0.32854633 0.06682554 0.24172668 1 0 0.086093 0 0.974611 0 0 0.096631 0 1.03932 0 0 0.098023 0 1.04076 0 0 0.094026 0.095898 0 1.037962 0 +H H20 1 0.12204352 0.01285028 0.84268501 1 0 0.075761 0 1.001037 0 0 0.088004 0 1.066198 0 0 0.089647 0 1.066706 0 0 0.091834 0.086817 0 1.065834 0 +H H21 1 0.87795897 0.98714965 0.15731630 1 0 0.075789 0 1.00105 0 0 0.088047 0 1.066189 0 0 0.089674 0 1.066718 0 0 0.091848 0.086862 0 1.065821 0 +H H22 1 0.09756156 0.93633853 0.66313297 1 0 0.086481 0 0.965594 0 0 0.09671 0 1.029376 0 0 0.098642 0 1.029571 0 0 0.097547 0.095732 0 1.028757 0 +H H23 1 0.90243602 0.06366497 0.33686442 1 0 0.086548 0 0.965619 0 0 0.096766 0 1.02941 0 0 0.098698 0 1.029605 0 0 0.09758 0.095787 0 1.02879 0 +H H24 1 0.81325552 0.01693365 0.93263292 1 0 0.060178 0 0.941462 0 0 0.074333 0 1.000881 0 0 0.075224 0 1.000371 0 0 0.097249 0.073569 0 1.001446 0 +H H25 1 0.18674436 0.98306454 0.06736765 1 0 0.060148 0 0.941483 0 0 0.074306 0 1.00091 0 0 0.075194 0 1.000403 0 0 0.097259 0.073544 0 1.00147 0 +H H26 1 0.12267853 0.12644713 0.96532629 1 0 0.07285 0 0.944927 0 0 0.083758 0 1.011536 0 0 0.08405 0 1.012337 0 0 0.101885 0.083471 0 1.010989 0 +H H27 1 0.87731947 0.87355457 0.03467553 1 0 0.072789 0 0.944929 0 0 0.083695 0 1.011552 0 0 0.083986 0 1.012352 0 0 0.101867 0.083407 0 1.011005 0 +H H28 1 0.80584851 0.17900446 0.98874692 1 0 0.093691 0 0.952402 0 0 0.104759 0 1.014954 0 0 0.106854 0 1.013802 0 0 0.105662 0.103132 0 1.015884 0 +H H29 1 0.19414412 0.82099019 0.01125685 1 0 0.093784 0 0.952312 0 0 0.10483 0 1.014886 0 0 0.106932 0 1.01373 0 0 0.105699 0.103199 0 1.015821 0 +H H30 1 0.80456657 0.35544040 0.09901414 1 0 0.111221 0 0.955077 0 0 0.119153 0 1.016079 0 0 0.121742 0 1.016222 0 0 0.10631 0.117239 0 1.016189 0 +H H31 1 0.19542927 0.64455781 0.90098470 1 0 0.111263 0 0.95509 0 0 0.119203 0 1.016075 0 0 0.121792 0 1.016218 0 0 0.106342 0.117291 0 1.016184 0 +H H32 1 0.03152460 0.47685012 0.23410053 1 0 0.087896 0 0.93352 0 0 0.097199 0 0.994201 0 0 0.099587 0 0.992446 0 0 0.122658 0.095496 0 0.99536 0 +H H33 1 0.96847184 0.52314990 0.76589339 1 0 0.087881 0 0.933511 0 0 0.09719 0 0.994193 0 0 0.09958 0 0.992436 0 0 0.122679 0.095487 0 0.995351 0 +H H34 1 0.25441741 0.26249837 0.14865063 1 0 0.099104 0 0.960641 0 0 0.108221 0 1.024575 0 0 0.110783 0 1.021971 0 0 0.11943 0.106355 0 1.026453 0 +H H35 1 0.74557556 0.73749727 0.85134216 1 0 0.099145 0 0.960536 0 0 0.108259 0 1.02447 0 0 0.110819 0 1.021865 0 0 0.119462 0.106386 0 1.02637 0 +H H36 1 0.64409328 0.10923698 0.57558691 1 0 0.091685 0 0.95809 0 0 0.102763 0 1.020788 0 0 0.105443 0 1.020055 0 0 0.102267 0.100809 0 1.021469 0 +H H37 1 0.35590343 0.89075771 0.42441118 1 0 0.091733 0 0.958011 0 0 0.102786 0 1.02074 0 0 0.105462 0 1.020012 0 0 0.102282 0.100831 0 1.021423 0 +H H38 1 0.63199655 0.95761769 0.43626719 1 0 0.098119 0 0.976447 0 0 0.105777 0 1.045998 0 0 0.108874 0 1.044241 0 0 0.102524 0.103555 0 1.047381 0 +H H39 1 0.36800638 0.04238051 0.56373041 1 0 0.098143 0 0.97641 0 0 0.105772 0 1.046003 0 0 0.10887 0 1.044245 0 0 0.102515 0.103551 0 1.047385 0 +H H40 1 0.59091609 0.20479541 0.21522315 1 0 0.103091 0 0.962702 0 0 0.111556 0 1.028272 0 0 0.114721 0 1.026642 0 0 0.102518 0.109212 0 1.02963 0 +H H41 1 0.40909089 0.79520892 0.78477731 1 0 0.103096 0 0.962771 0 0 0.111579 0 1.028325 0 0 0.114738 0 1.026701 0 0 0.102505 0.109236 0 1.029681 0 +H H42 1 0.45556944 0.84724669 0.29104850 1 0 0.108459 0 0.97499 0 0 0.116403 0 1.040624 0 0 0.119933 0 1.038961 0 0 0.104415 0.113853 0 1.041937 0 +H H43 1 0.54442990 0.15276209 0.70894817 1 0 0.108384 0 0.975062 0 0 0.116395 0 1.040632 0 0 0.119927 0 1.038964 0 0 0.104431 0.113844 0 1.041945 0 +H H44 1 0.64162826 0.91300259 0.99834048 1 0 0.094783 0 0.958486 0 0 0.103261 0 1.024157 0 0 0.107056 0 1.021181 0 0 0.101949 0.100519 0 1.026387 0 +H H45 1 0.35837468 0.08699561 0.00165713 1 0 0.094686 0 0.958568 0 0 0.103182 0 1.024216 0 0 0.106976 0 1.021242 0 0 0.101937 0.100443 0 1.026449 0 +H H46 1 0.69037149 0.08101622 0.13885396 1 0 0.09429 0 0.950001 0 0 0.105473 0 1.011211 0 0 0.108386 0 1.010351 0 0 0.102666 0.103462 0 1.011762 0 +H H47 1 0.30963623 0.91898726 0.86114217 1 0 0.094243 0 0.950214 0 0 0.10542 0 1.011413 0 0 0.108335 0 1.010545 0 0 0.102603 0.10341 0 1.011959 0 +C C48 1 0.84547102 0.64441218 0.14839360 1 0 0.114957 0 3.692294 0 0 0.082091 0 3.947454 0 0 0.088908 0 3.966097 0 0 0.041372 0.077414 0 3.9352 0 +C C49 1 0.15452857 0.35558512 0.85160758 1 0 0.114887 0 3.692164 0 0 0.08202 0 3.947358 0 0 0.08883 0 3.966009 0 0 0.041346 0.077338 0 3.935111 0 +C C50 1 0.98244932 0.71277237 0.20089230 1 0 -0.113883 0 3.730377 0 0 -0.126477 0 3.984217 0 0 -0.132683 0 4.004305 0 0 -0.081365 -0.122261 0 3.970725 0 +C C51 1 0.01754840 0.28722231 0.79910751 1 0 -0.113893 0 3.730303 0 0 -0.126531 0 3.984093 0 0 -0.132736 0 4.004176 0 0 -0.081363 -0.122311 0 3.970596 0 +C C52 1 0.01494729 0.77488121 0.30097382 1 0 -0.036788 0 3.663656 0 0 -0.061301 0 3.904047 0 0 -0.058197 0 3.922126 0 0 -0.058558 -0.062939 0 3.891672 0 +C C53 1 0.98505563 0.22511697 0.69902674 1 0 -0.036969 0 3.66377 0 0 -0.061425 0 3.904196 0 0 -0.05831 0 3.922284 0 0 -0.058592 -0.063059 0 3.891817 0 +C C54 1 0.91087878 0.76894222 0.34801695 1 0 0.051991 0 3.807515 0 0 0.077067 0 4.032435 0 0 0.074096 0 4.056743 0 0 0.000335 0.078727 0 4.016007 0 +C C55 1 0.08912963 0.23106030 0.65198819 1 0 0.05219 0 3.807324 0 0 0.077122 0 4.032408 0 0 0.074148 0 4.05672 0 0 0.000374 0.078781 0 4.015971 0 +C C56 1 0.77596623 0.69713306 0.28924165 1 0 0.095394 0 3.631124 0 0 0.060691 0 3.868782 0 0 0.067171 0 3.886929 0 0 0.054651 0.056317 0 3.856921 0 +C C57 1 0.22404145 0.30286417 0.71076519 1 0 0.095248 0 3.630952 0 0 0.060564 0 3.868723 0 0 0.067069 0 3.886824 0 0 0.054579 0.056222 0 3.856874 0 +C C58 1 0.94273026 0.83123923 0.45334729 1 0 -0.113108 0 3.74965 0 0 -0.133016 0 3.996755 0 0 -0.13637 0 4.020644 0 0 -0.091669 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2.336087 0 0 -0.60156 0 2.320361 0 0 -0.319209 -0.554708 0 2.346428 0 +O O125 1 0.37035865 0.57596689 0.72777353 1 0 -0.641227 0 2.075155 0 0 -0.573902 0 2.336114 0 0 -0.601486 0 2.320394 0 0 -0.319187 -0.55463 0 2.346451 0 +O O126 1 0.46996646 0.40010842 0.35801424 1 0 -0.626113 0 2.048898 0 0 -0.54879 0 2.315015 0 0 -0.577679 0 2.297653 0 0 -0.308477 -0.528808 0 2.326497 0 +O O127 1 0.53002924 0.59988628 0.64198434 1 0 -0.626104 0 2.049006 0 0 -0.548769 0 2.315136 0 0 -0.577656 0 2.297772 0 0 -0.308466 -0.528785 0 2.326617 0 +O O128 1 0.70394169 0.42299506 0.59577879 1 0 -0.639505 0 1.975368 0 0 -0.567936 0 2.230623 0 0 -0.597416 0 2.214366 0 0 -0.332399 -0.547116 0 2.24093 0 +O O129 1 0.29605586 0.57699606 0.40422521 1 0 -0.639539 0 1.975238 0 0 -0.56797 0 2.230514 0 0 -0.59745 0 2.21426 0 0 -0.332382 -0.547149 0 2.240823 0 +O O130 1 0.50891305 0.28818747 0.59361516 1 0 -0.612734 0 1.931259 0 0 -0.563344 0 2.158963 0 0 -0.588346 0 2.150251 0 0 -0.311123 -0.545202 0 2.164146 0 +O O131 1 0.49109000 0.71180188 0.40638857 1 0 -0.612781 0 1.931415 0 0 -0.563408 0 2.159159 0 0 -0.588407 0 2.150445 0 0 -0.311164 -0.545264 0 2.164344 0 +O O132 1 0.25086666 0.65964644 0.15685213 1 0 -0.559917 0 1.914487 0 0 -0.517824 0 2.132599 0 0 -0.540506 0 2.125605 0 0 -0.287787 -0.501572 0 2.13723 0 +O O133 1 0.74913810 0.34036042 0.84315983 1 0 -0.560001 0 1.914343 0 0 -0.517945 0 2.132492 0 0 -0.540626 0 2.125494 0 0 -0.287861 -0.501695 0 2.137125 0 +O O134 1 0.42106134 0.56785633 0.18778877 1 0 -0.714287 0 2.213149 0 0 -0.623111 0 2.531083 0 0 -0.655344 0 2.506078 0 0 -0.331077 -0.599711 0 2.547487 0 +O O135 1 0.57894780 0.43215147 0.81221615 1 0 -0.71441 0 2.213085 0 0 -0.623261 0 2.531042 0 0 -0.655496 0 2.50604 0 0 -0.331132 -0.59986 0 2.547443 0 +O O136 1 0.42598112 0.58953470 0.97741351 1 0 -0.67115 0 2.062295 0 0 -0.593194 0 2.333184 0 0 -0.622327 0 2.316769 0 0 -0.324135 -0.572398 0 2.343463 0 +O O137 1 0.57401920 0.41046788 0.02258819 1 0 -0.6711 0 2.062347 0 0 -0.593108 0 2.333213 0 0 -0.622239 0 2.316791 0 0 -0.324068 -0.572308 0 2.34349 0 +O O138 1 0.58741834 0.70835495 0.92633381 1 0 -0.600158 0 1.946989 0 0 -0.553261 0 2.181473 0 0 -0.576438 0 2.172455 0 0 -0.309218 -0.537168 0 2.187091 0 +O O139 1 0.41258010 0.29164501 0.07366504 1 0 -0.600137 0 1.947017 0 0 -0.553238 0 2.181513 0 0 -0.576422 0 2.172505 0 0 -0.309204 -0.537144 0 2.18713 0 diff --git a/qmof_database/relaxed_structures/qmof-204bfd2.cif b/qmof_database/relaxed_structures/qmof-204bfd2.cif new file mode 100644 index 0000000000000000000000000000000000000000..80170634adf47183f9b53f449bc281a35f849d77 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-204bfd2.cif @@ -0,0 +1,89 @@ +# generated using pymatgen +data_CuH8(C4O3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.44629356 +_cell_length_b 6.83090612 +_cell_length_c 10.20535863 +_cell_angle_alpha 94.45791685 +_cell_angle_beta 90.00012229 +_cell_angle_gamma 89.99899331 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH8(C4O3)2 +_chemical_formula_sum 'Cu2 H16 C16 O12' +_cell_volume 448.02350648 +_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 0.24352974 0.19501457 0.48023496 1 1.042408 0.741093 1.620016 0.539 1.056283 0.833893 1.979463 0.667 1.138229 0.90234 1.92165 0.751 0.715633 0.984505 0.780152 2.051592 0.609 +Cu Cu1 1 0.74352474 0.80497555 0.51977553 1 1.056751 -0.741299 1.597817 -0.539 1.056365 -0.833952 1.980487 -0.667 1.138233 -0.90236 1.922637 -0.751 0.715808 0.984508 -0.780215 2.052718 -0.609 +H H2 1 0.78369802 0.91765767 0.13024978 1 0.09751 -4.7e-05 0.953385 0.0 0.106986 -3.1e-05 1.015508 0.0 0.109893 -8e-06 1.014228 0.0 0.103243 0.104768 -0.000109 1.016743 0.0 +H H3 1 0.28370185 0.08232294 0.86976417 1 0.097567 4.9e-05 0.953428 0.0 0.107046 3.1e-05 1.015488 0.0 0.109954 8e-06 1.014207 0.0 0.103248 0.104828 0.000109 1.01672 0.0 +H H4 1 0.74961982 0.02113850 0.90150648 1 0.107084 -7.5e-05 0.956095 0.0 0.117465 -0.000207 1.013229 0.0 0.120633 -0.000121 1.012272 0.0 0.102391 0.114602 -0.000303 1.014856 0.0 +H H5 1 0.24963547 0.97884124 0.09850248 1 0.106922 7e-05 0.956111 0.0 0.117332 0.000207 1.013226 0.0 0.120503 0.000121 1.012266 0.0 0.102338 0.114473 0.000303 1.014844 0.0 +H H6 1 0.63861952 0.36227527 0.86723147 1 0.096956 -0.00031 0.946802 0.0 0.10791 -0.000389 1.004183 0.0 0.111303 -0.000269 1.001908 0.0 0.102935 0.10522 -0.000542 1.006267 0.0 +H H7 1 0.13862447 0.63773727 0.13275364 1 0.096965 0.000313 0.947029 0.0 0.107945 0.000389 1.004332 0.0 0.111342 0.000269 1.00205 0.0 0.102961 0.105255 0.000542 1.006408 0.0 +H H8 1 0.56962894 0.59999740 0.05854209 1 0.098117 2.6e-05 0.956314 0.0 0.109434 -7e-05 1.015796 0.0 0.1116 -4.2e-05 1.01638 0.0 0.104052 0.107816 -0.000165 1.015605 0.0 +H H9 1 0.06963653 0.40004125 0.94144728 1 0.098046 -2.8e-05 0.956291 0.0 0.109395 7e-05 1.015737 0.0 0.111563 4.2e-05 1.016316 0.0 0.104031 0.10777 0.000166 1.015551 0.0 +H H10 1 0.28833057 0.86077430 0.35447027 1 0.438835 -0.00031 0.844219 -0.001 0.410626 0.000353 0.911225 0.0 0.421831 0.000224 0.894955 0.0 0.304605 0.40259 0.000451 0.922806 0.0 +H H11 1 0.78830717 0.13919313 0.64551652 1 0.438977 0.000309 0.844214 0.001 0.410809 -0.000354 0.910935 0.0 0.422009 -0.000225 0.894668 0.0 0.304719 0.402779 -0.000452 0.922509 0.0 +H H12 1 0.06365173 0.95553635 0.33807239 1 0.428407 -0.00055 0.86514 -0.001 0.400393 -2.3e-05 0.932016 0.0 0.412782 -0.000107 0.913979 -0.001 0.299179 0.391673 2.4e-05 0.944649 0.0 +H H13 1 0.56367045 0.04446710 0.66193271 1 0.428338 0.00055 0.865901 0.001 0.400409 2.2e-05 0.932091 0.0 0.412804 0.000106 0.914048 0.001 0.299128 0.391689 -2.5e-05 0.944718 0.0 +H H14 1 0.00527555 0.45316480 0.37481776 1 0.430952 -0.000131 0.861407 0.0 0.404783 0.000344 0.921758 0.001 0.417153 0.000318 0.904164 0.001 0.296966 0.395876 0.000343 0.934328 0.001 +H H15 1 0.50529427 0.54682941 0.62517207 1 0.431127 0.000129 0.861743 0.0 0.40497 -0.000345 0.921589 -0.001 0.41734 -0.00032 0.903994 -0.001 0.29707 0.396069 -0.000344 0.934152 -0.001 +H H16 1 0.24474309 0.47922282 0.34041134 1 0.421729 -0.000362 0.884735 -0.001 0.393992 0.000153 0.94473 0.0 0.405689 1.8e-05 0.928122 0.0 0.291948 0.385636 0.000284 0.956482 0.0 +H H17 1 0.74470346 0.52079378 0.65958196 1 0.421594 0.000362 0.885013 0.001 0.393928 -0.000152 0.944779 0.0 0.405623 -1.8e-05 0.928176 0.0 0.291948 0.385579 -0.000285 0.956522 0.0 +C C18 1 0.63818676 0.39342282 0.20178581 1 -0.057571 -0.009007 3.718301 -0.01 -0.042088 -0.004815 3.945697 -0.006 -0.046756 -0.002886 3.967353 -0.004 -0.007205 -0.039222 -0.006454 3.931812 -0.007 +C C19 1 0.13818230 0.60658523 0.79822257 1 -0.057409 0.008963 3.718815 0.01 -0.041984 0.004813 3.946106 0.006 -0.046664 0.002882 3.967774 0.004 -0.00732 -0.039129 0.00645 3.932244 0.007 +C C20 1 0.69761962 0.19951564 0.22180725 1 -0.06937 -0.014144 3.724823 -0.015 -0.057045 -0.00624 3.951342 -0.007 -0.066516 -0.004003 3.975194 -0.005 -0.014672 -0.050823 -0.008168 3.93592 -0.009 +C C21 1 0.19762706 0.80045317 0.77821673 1 -0.069064 0.014197 3.724908 0.015 -0.056758 0.006241 3.951402 0.007 -0.066219 0.004008 3.97525 0.005 -0.014572 -0.050542 0.008172 3.935994 0.009 +C C22 1 0.73845495 0.06720145 0.11336697 1 -0.058337 0.001711 3.720332 0.002 -0.080565 -6.7e-05 3.968558 0.0 -0.079751 0.00021 3.98917 0.0 -0.079954 -0.081139 -0.000241 3.955006 0.0 +C C23 1 0.23843244 0.93278586 0.88663161 1 -0.058678 -0.001761 3.7213 -0.002 -0.080878 6.8e-05 3.969477 0.0 -0.080069 -0.000213 3.990092 0.0 -0.080094 -0.081449 0.000241 3.955926 0.0 +C C24 1 0.71816839 0.12466800 0.98585200 1 -0.069282 -0.006903 3.747854 -0.006 -0.087159 -0.001918 4.004913 -0.002 -0.090755 -0.001213 4.026299 -0.001 -0.086761 -0.08441 -0.002719 3.990608 -0.002 +C C25 1 0.21813754 0.87534905 0.01414031 1 -0.069073 0.006963 3.748171 0.006 -0.08697 0.001918 4.005169 0.002 -0.090568 0.001216 4.026562 0.001 -0.086701 -0.084227 0.00272 3.990859 0.002 +C C26 1 0.65495820 0.31579551 0.96646510 1 -0.049415 0.000226 3.741648 0.0 -0.064957 -0.000634 3.998928 -0.001 -0.06482 -0.000169 4.017951 0.0 -0.08243 -0.064751 -0.001002 3.98587 -0.001 +C C27 1 0.15494487 0.68422256 0.03353699 1 -0.049317 -0.000276 3.74206 0.0 -0.064839 0.000635 3.999299 0.001 -0.064707 0.000166 4.018328 0.0 -0.082429 -0.064623 0.001002 3.986228 0.001 +C C28 1 0.61612992 0.45016981 0.07393578 1 -0.083343 -0.00479 3.733774 -0.004 -0.106795 -0.001882 3.982028 -0.002 -0.109764 -0.001231 4.004327 -0.001 -0.083922 -0.104869 -0.002617 3.967166 -0.003 +C C29 1 0.11615179 0.54987536 0.92606575 1 -0.083517 0.004834 3.734385 0.005 -0.107009 0.001881 3.982645 0.002 -0.10998 0.001232 4.004954 0.001 -0.083922 -0.105069 0.002616 3.967781 0.003 +C C30 1 0.61070311 0.54675123 0.31391475 1 0.68007 0.0044 3.856653 0.007 0.626231 0.00043 4.164886 0.003 0.664379 0.0009 4.154088 0.003 0.224893 0.600347 -1.1e-05 4.169758 0.003 +C C31 1 0.11070104 0.45326461 0.68609892 1 0.679906 -0.004403 3.854469 -0.007 0.62614 -0.000435 4.163913 -0.003 0.664294 -0.000902 4.153119 -0.003 0.225042 0.600257 7e-06 4.168798 -0.003 +C C32 1 0.69506553 0.13232745 0.35746733 1 0.661765 0.000671 3.876031 0.004 0.618978 -0.002091 4.17692 0.0 0.658477 -0.001265 4.165244 0.0 0.212429 0.591891 -0.002772 4.181373 0.0 +C C33 1 0.19505883 0.86763417 0.64252785 1 0.662029 -0.000679 3.875178 -0.004 0.619249 0.002088 4.176288 0.0 0.658757 0.00126 4.164603 0.0 0.212649 0.592147 0.002769 4.180754 0.0 +O O34 1 0.77501897 0.58956008 0.38207589 1 -0.601104 -0.093551 2.126123 -0.125 -0.563424 -0.056768 2.39598 -0.083 -0.607214 -0.043279 2.387835 -0.067 -0.306062 -0.531176 -0.06462 2.401977 -0.091 +O O35 1 0.27507483 0.41049560 0.61793326 1 -0.598353 0.09361 2.125908 0.125 -0.563476 0.056798 2.394777 0.083 -0.607285 0.043295 2.386648 0.067 -0.306136 -0.531245 0.064649 2.400778 0.091 +O O36 1 0.43965831 0.63480904 0.33215309 1 -0.635124 0.001105 2.01339 0.0 -0.587802 0.000749 2.25201 0.0 -0.613177 0.001081 2.23733 0.001 -0.303164 -0.568425 0.000748 2.260108 0.0 +O O37 1 0.93964327 0.36519691 0.66784479 1 -0.634318 -0.001099 2.011905 0.0 -0.587786 -0.000749 2.251369 0.0 -0.613159 -0.001083 2.236681 -0.001 -0.303176 -0.568412 -0.000749 2.25947 0.0 +O O38 1 0.58605028 0.22276951 0.44391593 1 -0.63345 -0.002558 2.076365 -0.003 -0.604507 -0.00126 2.344167 -0.001 -0.631319 -0.000477 2.329912 0.0 -0.320091 -0.582155 -0.001908 2.353157 -0.002 +O O39 1 0.08602785 0.77721011 0.55607616 1 -0.635645 0.002577 2.074925 0.003 -0.604563 0.001259 2.344364 0.001 -0.63137 0.000473 2.330095 0.0 -0.320075 -0.582196 0.001907 2.353362 0.002 +O O40 1 0.80471621 0.97698665 0.37654816 1 -0.660299 -0.082638 2.140837 -0.11 -0.62941 -0.050975 2.43127 -0.074 -0.668887 -0.037995 2.416598 -0.058 -0.326203 -0.59832 -0.059738 2.440234 -0.083 +O O41 1 0.30475590 0.02299501 0.62348449 1 -0.658008 0.082703 2.142106 0.11 -0.62971 0.050997 2.430845 0.074 -0.669222 0.03801 2.4162 0.058 -0.326299 -0.59863 0.059762 2.439808 0.083 +O O42 1 0.21589865 0.98293054 0.33493613 1 -0.79128 0.060176 1.954029 0.078 -0.757391 0.044732 2.167292 0.062 -0.789347 0.035129 2.133517 0.052 -0.568338 -0.732651 0.050409 2.193407 0.067 +O O43 1 0.71590082 0.01702493 0.66503719 1 -0.794175 -0.060151 1.953187 -0.078 -0.757613 -0.044722 2.167665 -0.062 -0.789554 -0.035126 2.133858 -0.052 -0.568418 -0.73286 -0.050397 2.193798 -0.067 +O O44 1 0.13427900 0.37804018 0.35130297 1 -0.801493 0.059497 1.918754 0.077 -0.771926 0.043697 2.125967 0.062 -0.803616 0.034341 2.089554 0.051 -0.579571 -0.746955 0.049318 2.15355 0.066 +O O45 1 0.63425610 0.62196810 0.64866427 1 -0.804431 -0.05946 1.917621 -0.077 -0.772015 -0.043689 2.126455 -0.062 -0.803671 -0.03434 2.089982 -0.051 -0.5797 -0.746998 -0.049307 2.153967 -0.066 diff --git a/qmof_database/relaxed_structures/qmof-20f15a8.cif b/qmof_database/relaxed_structures/qmof-20f15a8.cif new file mode 100644 index 0000000000000000000000000000000000000000..af1fa93f0ebe9105a79d9b59841659761624c8f6 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-20f15a8.cif @@ -0,0 +1,124 @@ +# generated using pymatgen +data_Zn4H24C44N4O15 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 15.60913059 +_cell_length_b 19.10096421 +_cell_length_c 19.33029686 +_cell_angle_alpha 94.76119264 +_cell_angle_beta 103.23443285 +_cell_angle_gamma 96.69464439 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn4H24C44N4O15 +_chemical_formula_sum 'Zn4 H24 C44 N4 O15' +_cell_volume 5536.01935995 +_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 0.43387598 0.55446505 0.54838617 1 1.315027 0 0.672499 0.960183 0 2.38644 0 +Zn Zn1 1 0.57636535 0.45298565 0.56871907 1 1.316037 0 0.672546 0.960858 0 2.39786 0 +Zn Zn2 1 0.57895139 0.55940483 0.45065687 1 1.317596 0 0.67127 0.967678 0 2.354537 0 +Zn Zn3 1 0.42101692 0.43041811 0.42128664 1 1.313786 0 0.670731 0.968495 0 2.357294 0 +H H4 1 0.84716145 0.55153788 0.67648548 1 0.086243 0 0.106977 0.11234 0 0.991021 0 +H H5 1 0.34177603 0.42269444 0.06432310 1 0.10493 0 0.109704 0.113728 0 0.989339 0 +H H6 1 0.15150727 0.54220281 0.67778471 1 0.052167 0 0.100783 0.101724 0 0.999693 0 +H H7 1 0.35467336 0.42080158 0.19655845 1 0.102951 0 0.107787 0.112647 0 0.992408 0 +H H8 1 0.63185957 0.47441981 0.78648801 1 0.113545 0 0.111339 0.117703 0 0.987046 0 +H H9 1 0.58805935 0.56394431 0.10927320 1 0.091174 0 0.108866 0.112383 0 1.002717 0 +H H10 1 0.64441753 0.47948280 0.91913683 1 0.086024 0 0.1109 0.115546 0 0.986884 0 +H H11 1 0.59828534 0.56513163 0.24111618 1 0.112981 0 0.110861 0.118112 0 0.987302 0 +H H12 1 0.84590283 0.50557593 0.45550934 1 0.056874 0 0.106413 0.109482 0 1.014509 0 +H H13 1 0.15409680 0.42477545 0.33850486 1 0.078781 0 0.107281 0.121172 0 1.004136 0 +H H14 1 0.23454860 0.51395561 0.58812087 1 0.10213 0 0.101743 0.112724 0 1.026381 0 +H H15 1 0.47663321 0.90305414 0.61999466 1 0.097682 0 0.111271 0.116018 0 0.984516 0 +H H16 1 0.56397277 0.23893773 0.59576835 1 0.130948 0 0.117011 0.142969 0 0.976913 0 +H H17 1 0.54618037 0.04950760 0.59241011 1 0.616959 0 0.296919 0.285494 0 1.067997 0 +H H18 1 0.01229672 0.55639167 0.71029073 1 0.041688 0 0.103069 0.102389 0 0.99502 0 +H H19 1 0.90700398 0.45993666 0.38784291 1 0.087253 0 0.111983 0.130458 0 0.993761 0 +H H20 1 0.01654460 0.39760243 0.26102651 1 0.611476 0 0.339758 0.366801 0 0.872671 0 +H H21 1 0.47488026 0.77087558 0.61157428 1 0.114703 0 0.110964 0.116838 0 0.988245 0 +H H22 1 0.45152391 0.21568934 0.36798724 1 0.09396 0 0.108198 0.119697 0 0.993428 0 +H H23 1 0.56186533 0.90710292 0.42356136 1 0.110949 0 0.109347 0.113919 0 1.001929 0 +H H24 1 0.45185614 0.08334565 0.36464501 1 0.0853 0 0.111335 0.115349 0 0.984803 0 +H H25 1 0.56787526 0.77571908 0.41905174 1 0.084198 0 0.110913 0.116698 0 0.985193 0 +H H26 1 0.37089491 0.53629151 0.75639945 1 0.088296 0 0.108571 0.113155 0 0.988518 0 +H H27 1 0.37970265 0.53389074 0.88783367 1 0.088129 0 0.107657 0.111647 0 1.002102 0 +C C28 1 0.50834887 0.31296797 0.48504311 1 1.57824 0 0.230809 0.607861 0 4.151557 0 +C C29 1 0.88394279 0.51479159 0.51095141 1 0.036596 0 -0.077328 -0.131063 0 3.934587 0 +C C30 1 0.88437373 0.54198175 0.63616301 1 0.003097 0 -0.08769 -0.099308 0 4.008455 0 +C C31 1 0.52013064 0.68746985 0.51068411 1 1.562935 0 0.22915 0.607915 0 4.166884 0 +C C32 1 0.16420035 0.47016326 0.44555559 1 -0.071228 0 -0.01176 -0.05033 0 3.95011 0 +C C33 1 0.52106096 0.76585734 0.51479120 1 -0.064038 0 -0.015653 -0.040396 0 3.965463 0 +C C34 1 0.54648684 0.80406084 0.46197853 1 -0.004908 0 -0.07559 -0.072042 0 3.964904 0 +C C35 1 0.54350522 0.87655920 0.46440362 1 0.015817 0 -0.083005 -0.151871 0 3.957683 0 +C C36 1 0.51797202 0.91194911 0.52159222 1 0.319402 0 0.094747 0.186077 0 4.05863 0 +C C37 1 0.49564502 0.87439459 0.57592494 1 -0.015332 0 -0.082383 -0.153013 0 3.966433 0 +C C38 1 0.49504015 0.80142487 0.57143749 1 -0.053686 0 -0.07819 -0.07688 0 3.977229 0 +C C39 1 0.02461303 0.43958207 0.35663898 1 0.431066 0 0.076625 0.3153 0 4.131724 0 +C C40 1 0.53376347 0.13123985 0.54485063 1 0.557077 0 0.103312 0.283156 0 4.020882 0 +C C41 1 0.53845406 0.20501829 0.54533398 1 -0.011778 0 -0.091697 -0.212062 0 3.916782 0 +C C42 1 0.50299730 0.08717754 0.47790930 1 0.405663 0 0.080108 0.044066 0 4.043371 0 +C C43 1 0.49566362 0.50189242 0.68579710 1 1.535311 0 0.228922 0.604946 0 4.168858 0 +C C44 1 0.50812238 0.23437078 0.48212239 1 0.034079 0 -0.006756 0.002665 0 3.980572 0 +C C45 1 0.47528368 0.19112770 0.41627340 1 -0.058911 0 -0.097515 -0.128041 0 4.011971 0 +C C46 1 0.47484076 0.11866027 0.41448151 1 -0.012574 0 -0.079929 -0.119527 0 3.997316 0 +C C47 1 0.47751686 0.49251429 0.22630147 1 -0.082775 0 -0.014735 -0.036792 0 3.958959 0 +C C48 1 0.54319758 0.53335150 0.20187006 1 -0.05961 0 -0.07735 -0.076132 0 3.966284 0 +C C49 1 0.53763807 0.53288287 0.12917650 1 -0.004559 0 -0.08129 -0.142204 0 3.948896 0 +C C50 1 0.97892073 0.46349312 0.40550251 1 -0.009568 0 -0.096736 -0.239354 0 3.93058 0 +C C51 1 0.46481087 0.49228353 0.07978716 1 0.317774 0 0.090263 0.174316 0 4.045525 0 +C C52 1 0.39787091 0.45295616 0.10391647 1 -0.054077 0 -0.079506 -0.141866 0 3.955787 0 +C C53 1 0.40501637 0.45211797 0.17684069 1 0.021656 0 -0.080601 -0.081327 0 3.97577 0 +C C54 1 0.43437721 0.52132645 0.86482125 1 -0.038666 0 -0.082366 -0.146595 0 3.948002 0 +C C55 1 0.48494793 0.49282712 0.30475784 1 1.566433 0 0.226869 0.603133 0 4.172535 0 +C C56 1 0.42956194 0.52222589 0.79224476 1 0.039723 0 -0.077599 -0.077113 0 3.969174 0 +C C57 1 0.51189957 0.50482574 0.91016853 1 0.354665 0 0.091616 0.177066 0 4.045391 0 +C C58 1 0.50029721 0.50401215 0.76388525 1 -0.072111 0 -0.013374 -0.033548 0 3.962657 0 +C C59 1 0.57755821 0.48790394 0.80941341 1 -0.015409 0 -0.078707 -0.079543 0 3.973185 0 +C C60 1 0.58438201 0.49025684 0.88244948 1 -0.055492 0 -0.078795 -0.142357 0 3.955092 0 +C C61 1 0.02400832 0.48937057 0.47640382 1 -0.01049 0 0.002919 0.054845 0 3.963364 0 +C C62 1 0.74002280 0.52520188 0.54318195 1 1.507887 0 0.228026 0.610963 0 4.157995 0 +C C63 1 0.26335819 0.47765922 0.45990300 1 1.596544 0 0.230631 0.61556 0 4.1433 0 +C C64 1 0.97536405 0.54390504 0.65454988 1 -0.065016 0 -0.089451 -0.13344 0 4.003477 0 +C C65 1 0.83839946 0.52864414 0.56335355 1 0.044639 0 -0.022037 -0.037529 0 4.004601 0 +C C66 1 0.11738551 0.44284028 0.37672678 1 -0.016974 0 -0.100777 -0.240642 0 3.99689 0 +C C67 1 0.11865259 0.49217970 0.49801915 1 0.096462 0 -0.005624 0.046914 0 3.956161 0 +C C68 1 0.97595649 0.51113512 0.52898000 1 0.003294 0 -0.002945 0.029877 0 3.938444 0 +C C69 1 0.02284788 0.52839561 0.60221359 1 -0.087709 0 -0.004789 0.08446 0 4.018578 0 +C C70 1 0.11676238 0.52869150 0.62162667 1 -0.002998 0 -0.097936 -0.146987 0 4.037823 0 +C C71 1 0.16289686 0.51251213 0.57175171 1 -0.085876 0 -0.091345 -0.120593 0 4.009457 0 +N N72 1 0.51597553 0.98552350 0.52874538 1 -0.591921 0 -0.156217 -0.141075 0 3.373662 0 +N N73 1 0.49955171 0.01399220 0.47022099 1 -0.510817 0 -0.153656 -0.114868 0 3.285883 0 +N N74 1 0.45263057 0.48963293 0.00482769 1 -0.463352 0 -0.144971 -0.134496 0 3.27336 0 +N N75 1 0.52379635 0.50336766 0.98461373 1 -0.447552 0 -0.144797 -0.132948 0 3.282998 0 +O O76 1 0.50125008 0.49919335 0.49555737 1 -1.236759 0 -0.574182 -1.032137 0 2.545213 0 +O O77 1 0.69860311 0.50209612 0.58854627 1 -1.177132 0 -0.321992 -0.557085 0 2.324627 0 +O O78 1 0.29651154 0.43069058 0.42718761 1 -1.172764 0 -0.318698 -0.550246 0 2.309646 0 +O O79 1 0.70412597 0.54434714 0.48262962 1 -1.166266 0 -0.318046 -0.549694 0 2.304262 0 +O O80 1 0.30693188 0.53177244 0.50165177 1 -1.175402 0 -0.312021 -0.544486 0 2.360617 0 +O O81 1 0.55858917 0.10334668 0.60647779 1 -1.126708 0 -0.34029 -0.404506 0 2.281874 0 +O O82 1 0.97629034 0.41318887 0.28900379 1 -1.131965 0 -0.36105 -0.454845 0 2.220352 0 +O O83 1 0.44006962 0.53648153 0.64848874 1 -1.168436 0 -0.315924 -0.547975 0 2.312646 0 +O O84 1 0.42727448 0.45055970 0.32410801 1 -1.164249 0 -0.317601 -0.552961 0 2.329734 0 +O O85 1 0.56120865 0.35082415 0.53896426 1 -1.180507 0 -0.31325 -0.543812 0 2.332982 0 +O O86 1 0.56159169 0.65930854 0.46820891 1 -1.169628 0 -0.315393 -0.548675 0 2.321388 0 +O O87 1 0.45511763 0.33514260 0.43372355 1 -1.175062 0 -0.312169 -0.542883 0 2.32256 0 +O O88 1 0.47713531 0.65507960 0.55020816 1 -1.178206 0 -0.318322 -0.550683 0 2.344678 0 +O O89 1 0.54857393 0.46523995 0.66252068 1 -1.165069 0 -0.314698 -0.546096 0 2.348064 0 +O O90 1 0.54862729 0.53533077 0.34621978 1 -1.17457 0 -0.313957 -0.545304 0 2.34005 0 diff --git a/qmof_database/relaxed_structures/qmof-2338a98.cif b/qmof_database/relaxed_structures/qmof-2338a98.cif new file mode 100644 index 0000000000000000000000000000000000000000..c8495934a8a7fbafeb2995670af33c22d19c29b3 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-2338a98.cif @@ -0,0 +1,183 @@ +# generated using pymatgen +data_Zn2In3H18C30N9O13 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 14.12084714 +_cell_length_b 14.12084839 +_cell_length_c 18.52537183 +_cell_angle_alpha 90.00007104 +_cell_angle_beta 89.99992935 +_cell_angle_gamma 120.00032083 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn2In3H18C30N9O13 +_chemical_formula_sum 'Zn4 In6 H36 C60 N18 O26' +_cell_volume 3199.02550920 +_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 0.99999943 0.99999926 0.65109894 1 0.591179 0 0.327459 0.056648 0 2.097453 0 +Zn Zn1 1 0.99999990 0.00000025 0.15110311 1 0.59133 0 0.32759 0.056941 0 2.097238 0 +Zn Zn2 1 0.99999979 0.00000035 0.34888106 1 0.598643 0 0.327676 0.056839 0 2.097412 0 +Zn Zn3 1 0.99999993 0.00000022 0.84888290 1 0.598743 0 0.327626 0.056781 0 2.097515 0 +In In4 1 0.75070848 0.24929021 0.75000037 1 1.908374 0 0.778134 1.46316 0 2.884267 0 +In In5 1 0.75070952 0.50141829 0.75000048 1 1.911696 0 0.778077 1.463103 0 2.884423 0 +In In6 1 0.49858219 0.24929016 0.75000048 1 1.911604 0 0.778088 1.463111 0 2.884343 0 +In In7 1 0.24929025 0.75071118 0.25000062 1 1.908447 0 0.778058 1.463077 0 2.884399 0 +In In8 1 0.24928801 0.49857862 0.25000104 1 1.91194 0 0.77807 1.463102 0 2.884429 0 +In In9 1 0.50142041 0.75071019 0.25000104 1 1.911838 0 0.778038 1.463037 0 2.884496 0 +H H10 1 0.67557232 0.04698843 0.56015526 1 0.097716 0 0.102463 0.10129 0 1.018671 0 +H H11 1 0.95301143 0.62858404 0.56015433 1 0.084372 0 0.102453 0.101276 0 1.018677 0 +H H12 1 0.37141846 0.32442841 0.56015662 1 0.100671 0 0.102448 0.101277 0 1.018646 0 +H H13 1 0.32442373 0.95300005 0.06014808 1 0.099322 0 0.102502 0.101348 0 1.018789 0 +H H14 1 0.04699826 0.37142054 0.06014847 1 0.084101 0 0.102466 0.101232 0 1.018817 0 +H H15 1 0.62858044 0.67557846 0.06014726 1 0.102015 0 0.102486 0.101321 0 1.018772 0 +H H16 1 0.04700104 0.67557942 0.43985490 1 0.099273 0 0.102558 0.101419 0 1.018707 0 +H H17 1 0.62857698 0.95299718 0.43985637 1 0.084393 0 0.102533 0.10137 0 1.018761 0 +H H18 1 0.32442197 0.37142206 0.43985732 1 0.101727 0 0.102542 0.101425 0 1.0187 0 +H H19 1 0.95300803 0.32442862 0.93985021 1 0.099067 0 0.102483 0.101332 0 1.018791 0 +H H20 1 0.37141714 0.04699182 0.93984981 1 0.084114 0 0.102453 0.101227 0 1.01874 0 +H H21 1 0.67557603 0.62858147 0.93984886 1 0.101777 0 0.102448 0.101238 0 1.018762 0 +H H22 1 0.32442099 0.95299854 0.43985598 1 0.099282 0 0.10254 0.101382 0 1.018762 0 +H H23 1 0.04700212 0.37142236 0.43985637 1 0.084395 0 0.102496 0.101272 0 1.018751 0 +H H24 1 0.62857830 0.67557918 0.43985678 1 0.101717 0 0.102554 0.101405 0 1.018736 0 +H H25 1 0.67557331 0.04699311 0.93984913 1 0.099073 0 0.102475 0.101315 0 1.018757 0 +H H26 1 0.95300769 0.62858070 0.93985035 1 0.084087 0 0.102465 0.101252 0 1.018768 0 +H H27 1 0.37141930 0.32442475 0.93984994 1 0.101799 0 0.102452 0.101234 0 1.018789 0 +H H28 1 0.95301188 0.32443043 0.56015472 1 0.097746 0 0.102492 0.101328 0 1.01866 0 +H H29 1 0.37141715 0.04698897 0.56015595 1 0.084383 0 0.102452 0.101267 0 1.018654 0 +H H30 1 0.67557337 0.62858412 0.56015662 1 0.100634 0 0.102473 0.101331 0 1.018634 0 +H H31 1 0.04699882 0.67557597 0.06014862 1 0.099297 0 0.102504 0.101347 0 1.018797 0 +H H32 1 0.62858021 0.95300245 0.06014848 1 0.084089 0 0.102472 0.101267 0 1.018779 0 +H H33 1 0.32442259 0.37142144 0.06014780 1 0.102097 0 0.102478 0.101267 0 1.018834 0 +H H34 1 0.86160817 0.13839054 0.63658337 1 0.14136 0 0.141284 0.09929 0 0.996732 0 +H H35 1 0.86160874 0.72321741 0.63658365 1 0.144762 0 0.141254 0.099236 0 0.996827 0 +H H36 1 0.27678265 0.13839134 0.63658311 1 0.141118 0 0.141283 0.099268 0 0.996725 0 +H H37 1 0.13839325 0.86160674 0.13658438 1 0.141381 0 0.141251 0.099212 0 0.99681 0 +H H38 1 0.13839446 0.27678658 0.13658410 1 0.141216 0 0.141246 0.099217 0 0.996879 0 +H H39 1 0.72321318 0.86160444 0.13658410 1 0.141226 0 0.141261 0.099258 0 0.996838 0 +H H40 1 0.13839067 0.86160932 0.36340735 1 0.141617 0 0.141305 0.099332 0 0.996699 0 +H H41 1 0.72321731 0.86160881 0.36340762 1 0.144984 0 0.14128 0.099262 0 0.996804 0 +H H42 1 0.13839121 0.27678275 0.36340762 1 0.14501 0 0.141282 0.099255 0 0.996796 0 +H H43 1 0.86161050 0.13838821 0.86340797 1 0.141621 0 0.141335 0.099342 0 0.996649 0 +H H44 1 0.27677817 0.13838874 0.86340717 1 0.144818 0 0.141345 0.09937 0 0.996653 0 +H H45 1 0.86161064 0.72322118 0.86340771 1 0.144807 0 0.141321 0.09934 0 0.996656 0 +C C46 1 0.59896580 0.02610175 0.53330347 1 -0.020939 0 -0.081543 -0.089565 0 3.973763 0 +C C47 1 0.97389637 0.57286109 0.53330139 1 0.032238 0 -0.081502 -0.089585 0 3.973978 0 +C C48 1 0.42713979 0.40103689 0.53330372 1 -0.056229 0 -0.081459 -0.089482 0 3.973831 0 +C C49 1 0.40102772 0.97389068 0.03329461 1 -0.092169 0 -0.081555 -0.089693 0 3.973792 0 +C C50 1 0.02610747 0.42714085 0.03329777 1 -0.03759 0 -0.081475 -0.08954 0 3.974115 0 +C C51 1 0.57286148 0.59896903 0.03329813 1 -0.104512 0 -0.081553 -0.089679 0 3.973958 0 +C C52 1 0.02611019 0.59897283 0.46670723 1 -0.092119 0 -0.081632 -0.089853 0 3.97385 0 +C C53 1 0.57286099 0.97389072 0.46670715 1 -0.03827 0 -0.08156 -0.089808 0 3.973891 0 +C C54 1 0.40102937 0.42713739 0.46670913 1 -0.104183 0 -0.081645 -0.08994 0 3.973833 0 +C C55 1 0.97389624 0.40102936 0.96670206 1 -0.021981 0 -0.081587 -0.089697 0 3.973888 0 +C C56 1 0.42714069 0.02610346 0.96670106 1 0.032312 0 -0.081501 -0.089492 0 3.974035 0 +C C57 1 0.59896629 0.57286140 0.96670069 1 -0.057323 0 -0.081477 -0.089513 0 3.973848 0 +C C58 1 0.40102678 0.97389021 0.46670831 1 -0.092103 0 -0.081654 -0.089887 0 3.973893 0 +C C59 1 0.02611029 0.42714087 0.46670661 1 -0.038273 0 -0.081518 -0.089678 0 3.973794 0 +C C60 1 0.57286367 0.59897250 0.46670913 1 -0.104216 0 -0.081658 -0.089854 0 3.973894 0 +C C61 1 0.59896881 0.02610441 0.96670205 1 -0.022276 0 -0.08155 -0.089633 0 3.973921 0 +C C62 1 0.97389602 0.57286285 0.96670322 1 0.03236 0 -0.081503 -0.089528 0 3.974023 0 +C C63 1 0.42713866 0.40103377 0.96670177 1 -0.057395 0 -0.081496 -0.089511 0 3.973954 0 +C C64 1 0.97389807 0.40103318 0.53330347 1 -0.020926 0 -0.081543 -0.089585 0 3.973657 0 +C C65 1 0.42713910 0.02610222 0.53330301 1 0.032148 0 -0.081484 -0.089528 0 3.974 0 +C C66 1 0.59896459 0.57286168 0.53330426 1 -0.056213 0 -0.081506 -0.08962 0 3.974035 0 +C C67 1 0.02610778 0.59897240 0.03329569 1 -0.092228 0 -0.081599 -0.089775 0 3.973995 0 +C C68 1 0.57285877 0.97389294 0.03329561 1 -0.037545 0 -0.081496 -0.089575 0 3.974125 0 +C C69 1 0.40103243 0.42713999 0.03329597 1 -0.104621 0 -0.081512 -0.089607 0 3.97405 0 +C C70 1 0.55623762 0.11247056 0.63739429 1 1.558755 0 0.241586 0.617566 0 4.15469 0 +C C71 1 0.52630577 0.05261559 0.56693145 1 -0.02212 0 -0.011121 -0.026436 0 3.951711 0 +C C72 1 0.88752802 0.44376258 0.63739375 1 1.566061 0 0.241642 0.617631 0 4.154574 0 +C C73 1 0.94738270 0.47369331 0.56693145 1 -0.029512 0 -0.011145 -0.026439 0 3.951595 0 +C C74 1 0.55623789 0.44376359 0.63739498 1 1.56709 0 0.241632 0.617627 0 4.154807 0 +C C75 1 0.52630863 0.47369426 0.56693219 1 0.060804 0 -0.011177 -0.026493 0 3.951889 0 +C C76 1 0.44376267 0.88752642 0.13738585 1 1.566418 0 0.241584 0.617543 0 4.154844 0 +C C77 1 0.47368874 0.94737301 0.06692628 1 -0.029988 0 -0.011189 -0.026458 0 3.951763 0 +C C78 1 0.11247083 0.55623868 0.13738693 1 1.557657 0 0.241583 0.617515 0 4.154594 0 +C C79 1 0.05262333 0.52630926 0.06692574 1 -0.021427 0 -0.011212 -0.026405 0 3.951787 0 +C C80 1 0.44376471 0.55623816 0.13738461 1 1.567077 0 0.241476 0.617334 0 4.154851 0 +C C81 1 0.47368680 0.52631325 0.06692338 1 0.060836 0 -0.011173 -0.026382 0 3.9519 0 +C C82 1 0.11247294 0.55623941 0.36261749 1 1.558066 0 0.241532 0.617527 0 4.154729 0 +C C83 1 0.05263186 0.52631491 0.43307655 1 -0.021815 0 -0.01119 -0.026267 0 3.951554 0 +C C84 1 0.44376114 0.88752513 0.36261749 1 1.558383 0 0.241581 0.617455 0 4.154699 0 +C C85 1 0.47368512 0.94736814 0.43307655 1 -0.021806 0 -0.011207 -0.026216 0 3.951499 0 +C C86 1 0.44376206 0.55623657 0.36261896 1 1.567012 0 0.241487 0.617567 0 4.154724 0 +C C87 1 0.47368527 0.52631620 0.43307689 1 0.061041 0 -0.011114 -0.026216 0 3.951513 0 +C C88 1 0.88752730 0.44376047 0.86261028 1 1.558094 0 0.241612 0.617547 0 4.155008 0 +C C89 1 0.94737602 0.47368866 0.93307201 1 -0.021398 0 -0.011145 -0.026409 0 3.951671 0 +C C90 1 0.55623851 0.11247251 0.86261028 1 1.566683 0 0.241632 0.617564 0 4.154869 0 +C C91 1 0.52630688 0.05261873 0.93307363 1 -0.029789 0 -0.011214 -0.026523 0 3.951874 0 +C C92 1 0.55623777 0.44376371 0.86261205 1 1.567241 0 0.241633 0.617548 0 4.154802 0 +C C93 1 0.52631111 0.47368896 0.93307383 1 0.060854 0 -0.011237 -0.026518 0 3.951886 0 +C C94 1 0.87499748 0.12500265 0.69238791 1 1.030402 0 0.161147 0.149562 0 3.942684 0 +C C95 1 0.87499757 0.74999492 0.69238766 1 1.003737 0 0.161186 0.149625 0 3.942753 0 +C C96 1 0.25000401 0.12500222 0.69238712 1 1.027556 0 0.161134 0.149576 0 3.942642 0 +C C97 1 0.12500061 0.87499796 0.19238840 1 1.030436 0 0.161259 0.149774 0 3.942745 0 +C C98 1 0.12500517 0.25000953 0.19238864 1 1.02738 0 0.161226 0.149657 0 3.942817 0 +C C99 1 0.74999023 0.87499373 0.19238918 1 1.0274 0 0.161203 0.149608 0 3.942829 0 +C C100 1 0.12500003 0.87499996 0.30760390 1 1.030456 0 0.161273 0.149652 0 3.942686 0 +C C101 1 0.74999229 0.87499592 0.30760306 1 1.023941 0 0.161207 0.149573 0 3.942991 0 +C C102 1 0.12500339 0.25000706 0.30760306 1 1.006816 0 0.161194 0.149555 0 3.942964 0 +C C103 1 0.87499905 0.12500108 0.80760395 1 1.030214 0 0.161244 0.149623 0 3.942617 0 +C C104 1 0.25000030 0.12500027 0.80760370 1 1.023096 0 0.161262 0.14962 0 3.942628 0 +C C105 1 0.87499952 0.74999863 0.80760425 1 1.003896 0 0.161261 0.149606 0 3.942648 0 +N N106 1 0.84100661 0.15899351 0.74999650 1 -1.236795 0 -0.323347 -0.329124 0 3.487379 0 +N N107 1 0.84100630 0.68201165 0.74999621 1 -1.213682 0 -0.323325 -0.329106 0 3.487238 0 +N N108 1 0.31798911 0.15899450 0.74999567 1 -1.253076 0 -0.323335 -0.329157 0 3.487041 0 +N N109 1 0.15899498 0.84100501 0.24999692 1 -1.236803 0 -0.323352 -0.32925 0 3.487075 0 +N N110 1 0.15899407 0.31798809 0.24999668 1 -1.234208 0 -0.323227 -0.328917 0 3.487718 0 +N N111 1 0.68201267 0.84100666 0.24999722 1 -1.254382 0 -0.323223 -0.328893 0 3.48789 0 +N N112 1 0.92706496 0.07293518 0.71275560 1 -0.721046 0 -0.243864 -0.116026 0 3.412899 0 +N N113 1 0.92706341 0.85412867 0.71275597 1 -0.707801 0 -0.243799 -0.115919 0 3.412801 0 +N N114 1 0.14587178 0.07293627 0.71275543 1 -0.707465 0 -0.243831 -0.115941 0 3.412955 0 +N N115 1 0.07293749 0.92706249 0.21275619 1 -0.720102 0 -0.243916 -0.116064 0 3.413033 0 +N N116 1 0.07293719 0.14587368 0.21275582 1 -0.707861 0 -0.243949 -0.116197 0 3.412757 0 +N N117 1 0.85412721 0.92706202 0.21275582 1 -0.708042 0 -0.243913 -0.116144 0 3.412714 0 +N N118 1 0.07293663 0.92706334 0.28723620 1 -0.887207 0 -0.243925 -0.116003 0 3.413153 0 +N N119 1 0.85412859 0.92706347 0.28723584 1 -0.875222 0 -0.243929 -0.115988 0 3.412884 0 +N N120 1 0.07293614 0.14587189 0.28723583 1 -0.877978 0 -0.243894 -0.115909 0 3.412954 0 +N N121 1 0.92706503 0.07293369 0.78723562 1 -0.888438 0 -0.243918 -0.11598 0 3.412947 0 +N N122 1 0.14587062 0.07293601 0.78723491 1 -0.874475 0 -0.243966 -0.116031 0 3.413232 0 +N N123 1 0.92706407 0.85412942 0.78723599 1 -0.874689 0 -0.243999 -0.116054 0 3.41309 0 +O O124 1 0.64860685 0.13563320 0.66414513 1 -1.18468 0 -0.290878 -0.57994 0 2.306037 0 +O O125 1 0.86436795 0.51297534 0.66414467 1 -1.177901 0 -0.290895 -0.579964 0 2.30582 0 +O O126 1 0.48702877 0.35139240 0.66414315 1 -1.186832 0 -0.290873 -0.579939 0 2.306048 0 +O O127 1 0.35139281 0.86436157 0.16414162 1 -1.184726 0 -0.290883 -0.57995 0 2.30599 0 +O O128 1 0.13563624 0.48703050 0.16414370 1 -1.178025 0 -0.290853 -0.579947 0 2.305872 0 +O O129 1 0.51297106 0.64861071 0.16414198 1 -1.186672 0 -0.290848 -0.579884 0 2.305985 0 +O O130 1 0.13563912 0.64861217 0.33586071 1 -1.184648 0 -0.290859 -0.579941 0 2.30597 0 +O O131 1 0.51296895 0.86436011 0.33586171 1 -1.178175 0 -0.290876 -0.579924 0 2.305879 0 +O O132 1 0.35139035 0.48702938 0.33586269 1 -1.186622 0 -0.290865 -0.579974 0 2.305893 0 +O O133 1 0.86436376 0.35139356 0.83586044 1 -1.184853 0 -0.29092 -0.579964 0 2.306194 0 +O O134 1 0.48702748 0.13563508 0.83585944 1 -1.17806 0 -0.29088 -0.579933 0 2.305943 0 +O O135 1 0.64860840 0.51297057 0.83585846 1 -1.18662 0 -0.290875 -0.579946 0 2.306045 0 +O O136 1 0.35138501 0.86435805 0.33586341 1 -1.184748 0 -0.290863 -0.579925 0 2.305919 0 +O O137 1 0.13564173 0.48703209 0.33586171 1 -1.178072 0 -0.290876 -0.579994 0 2.30585 0 +O O138 1 0.51297268 0.64861334 0.33586215 1 -1.186742 0 -0.290869 -0.580009 0 2.305803 0 +O O139 1 0.64860695 0.13563594 0.83585936 1 -1.184852 0 -0.290935 -0.579978 0 2.306091 0 +O O140 1 0.86436320 0.51297159 0.83585998 1 -1.178272 0 -0.290864 -0.579916 0 2.305891 0 +O O141 1 0.48703031 0.35139086 0.83586008 1 -1.186771 0 -0.290924 -0.579942 0 2.305921 0 +O O142 1 0.86436639 0.35139518 0.66414405 1 -1.184689 0 -0.290911 -0.579982 0 2.305993 0 +O O143 1 0.48702668 0.13563163 0.66414359 1 -1.177761 0 -0.290877 -0.579947 0 2.305908 0 +O O144 1 0.64860745 0.51297435 0.66414693 1 -1.186458 0 -0.29089 -0.579948 0 2.305958 0 +O O145 1 0.13563728 0.64861259 0.16414162 1 -1.184567 0 -0.290906 -0.579931 0 2.305818 0 +O O146 1 0.51296833 0.86435930 0.16413992 1 -1.178128 0 -0.290881 -0.57993 0 2.305956 0 +O O147 1 0.35139145 0.48703111 0.16414090 1 -1.186763 0 -0.290823 -0.579848 0 2.305937 0 +O O148 1 0.66666656 0.33333353 0.75000098 1 -1.203753 0 -0.514311 -1.040418 0 2.214972 0 +O O149 1 0.33333432 0.66666428 0.25000054 1 -1.203684 0 -0.51425 -1.040287 0 2.214886 0 diff --git a/qmof_database/relaxed_structures/qmof-263b2dd.cif b/qmof_database/relaxed_structures/qmof-263b2dd.cif new file mode 100644 index 0000000000000000000000000000000000000000..b56d0ecdf4935ee330d349f234c654980e6f7342 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-263b2dd.cif @@ -0,0 +1,91 @@ +# generated using pymatgen +data_ZnH3C15N(ClO2)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 12.11824816 +_cell_length_b 13.11049837 +_cell_length_c 14.34606556 +_cell_angle_alpha 89.50323989 +_cell_angle_beta 89.62055945 +_cell_angle_gamma 83.57228453 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH3C15N(ClO2)3 +_chemical_formula_sum 'Zn2 H6 C30 N2 Cl6 O12' +_cell_volume 2264.80003250 +_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 0.62113217 0.48627410 0.50570475 1 1.301227 0 0.673854 0.858087 0 2.353552 0 +Zn Zn1 1 0.37888332 0.51377350 0.49415560 1 1.302701 0 0.674117 0.858691 0 2.353071 0 +H H2 1 0.45337754 0.00876542 0.69074614 1 0.144031 0 0.105897 0.115576 0 1.031392 0 +H H3 1 0.54663979 0.99125002 0.30921420 1 0.144208 0 0.105965 0.115621 0 1.03144 0 +H H4 1 0.74285537 0.63928443 0.42917905 1 0.189205 0 0.127456 0.123227 0 1.00223 0 +H H5 1 0.25714005 0.36125924 0.57176987 1 0.161092 0 0.127566 0.123019 0 1.00263 0 +H H6 1 0.54746693 0.31472006 0.22475545 1 0.622777 0 0.339054 0.374718 0 0.870525 0 +H H7 1 0.45196015 0.68533801 0.77512575 1 0.623513 0 0.338679 0.374368 0 0.871092 0 +C C8 1 0.48838150 0.69527644 0.52941911 1 1.642163 0 0.212079 0.614553 0 4.205015 0 +C C9 1 0.87248772 0.43944889 0.53680153 1 0.727397 0 0.166556 0.250589 0 3.985108 0 +C C10 1 0.01252812 0.54642481 0.47581278 1 0.040121 0 0.012502 -0.026908 0 3.893194 0 +C C11 1 0.98748604 0.45358238 0.52437780 1 0.086693 0 0.012283 -0.026857 0 3.89264 0 +C C12 1 0.51394646 0.52583797 0.32085959 1 1.752434 0 0.215459 0.645316 0 4.281197 0 +C C13 1 0.48643105 0.47415526 0.67901643 1 1.742864 0 0.215698 0.646614 0 4.280082 0 +C C14 1 0.51687072 0.52327088 0.22006055 1 -0.102955 0 -0.010873 -0.128585 0 3.843193 0 +C C15 1 0.48330729 0.47669804 0.77982325 1 -0.106751 0 -0.01092 -0.128498 0 3.842827 0 +C C16 1 0.51196674 0.51497396 0.13503176 1 -0.05317 0 -0.02043 0.004241 0 4.269668 0 +C C17 1 0.48816046 0.48505998 0.86484629 1 -0.047383 0 -0.0207 0.003686 0 4.270006 0 +C C18 1 0.50444418 0.50520916 0.04239219 1 0.059874 0 -0.006809 -0.006512 0 4.20902 0 +C C19 1 0.51132709 0.30476506 0.47045696 1 1.640722 0 0.211534 0.614215 0 4.204693 0 +C C20 1 0.49563527 0.49482998 0.95748067 1 -0.154615 0 -0.005927 -0.005498 0 4.209036 0 +C C21 1 0.51039082 0.18996982 0.46248492 1 0.085937 0 -0.006093 -0.082227 0 3.905385 0 +C C22 1 0.48941118 0.81006671 0.53743988 1 0.08435 0 -0.005959 -0.08255 0 3.905114 0 +C C23 1 0.46935002 0.96998545 0.62445284 1 0.025682 0 -0.077071 -0.128831 0 3.940735 0 +C C24 1 0.53055757 0.03004362 0.37546953 1 0.024659 0 -0.077258 -0.128749 0 3.941834 0 +C C25 1 0.46925632 0.86443809 0.62265390 1 -0.038492 0 -0.005089 -0.031551 0 3.934216 0 +C C26 1 0.53064056 0.13558346 0.37730296 1 -0.039269 0 -0.004856 -0.031799 0 3.934841 0 +C C27 1 0.50888423 0.86493428 0.45713829 1 0.012967 0 0.022583 0.07565 0 3.981895 0 +C C28 1 0.49088936 0.13511103 0.54277734 1 0.012908 0 0.022735 0.07561 0 3.980348 0 +C C29 1 0.55291467 0.18533101 0.28579681 1 1.528879 0 0.231264 0.577121 0 4.113312 0 +C C30 1 0.51010905 0.97358491 0.45659134 1 0.056056 0 -0.005325 0.034239 0 4.004547 0 +C C31 1 0.44700310 0.81470792 0.71417751 1 1.52804 0 0.230957 0.576116 0 4.114166 0 +C C32 1 0.48970048 0.02644230 0.54329852 1 -0.002153 0 -0.00552 0.034613 0 4.002961 0 +C C33 1 0.07957360 0.38443671 0.55629807 1 0.054783 0 0.024499 0.077624 0 4.015902 0 +C C34 1 0.92047408 0.61575806 0.44424117 1 0.054501 0 0.023886 0.077175 0 4.01647 0 +C C35 1 0.18592470 0.41094091 0.54566198 1 0.585783 0 0.05139 0.053059 0 3.892567 0 +C C36 1 0.81408856 0.58937697 0.45494722 1 0.558223 0 0.051722 0.052699 0 3.892927 0 +C C37 1 0.12750410 0.56039898 0.46311096 1 0.728437 0 0.166016 0.250658 0 3.986327 0 +N N38 1 0.79147034 0.50353433 0.50029055 1 -1.243534 0 -0.310066 -0.222795 0 3.51408 0 +N N39 1 0.20852134 0.49651375 0.49986877 1 -1.246183 0 -0.309569 -0.223225 0 3.512592 0 +Cl Cl40 1 0.46822820 0.20029239 0.64696879 1 -0.197091 0 0.017069 -0.042022 0 1.532701 0 +Cl Cl41 1 0.53147098 0.79973393 0.35296065 1 -0.196788 0 0.017158 -0.041863 0 1.533483 0 +Cl Cl42 1 0.82753527 0.34318655 0.60255022 1 -0.08605 0 0.073253 0.012856 0 1.626046 0 +Cl Cl43 1 0.17238602 0.65607000 0.39659824 1 -0.084887 0 0.073164 0.012719 0 1.626612 0 +Cl Cl44 1 0.07257288 0.26545420 0.60531013 1 -0.134447 0 0.030619 -0.034875 0 1.546223 0 +Cl Cl45 1 0.92759908 0.73497698 0.39581216 1 -0.135507 0 0.030918 -0.034804 0 1.546394 0 +O O46 1 0.58243378 0.64232333 0.52801785 1 -1.16379 0 -0.311151 -0.552275 0 2.360988 0 +O O47 1 0.52888377 0.28887683 0.28661399 1 -1.11735 0 -0.323464 -0.459478 0 2.300155 0 +O O48 1 0.41260314 0.86195469 0.78348473 1 -1.132339 0 -0.297848 -0.481484 0 2.042419 0 +O O49 1 0.47047212 0.71110547 0.71323552 1 -1.117253 0 -0.322794 -0.458859 0 2.300797 0 +O O50 1 0.41726731 0.35766083 0.47194057 1 -1.165159 0 -0.310826 -0.55214 0 2.360982 0 +O O51 1 0.39381313 0.66383896 0.52106701 1 -1.146063 0 -0.31311 -0.542795 0 2.344291 0 +O O52 1 0.60588425 0.33629382 0.47868498 1 -1.144792 0 -0.312853 -0.542657 0 2.343717 0 +O O53 1 0.60664276 0.51658030 0.36275005 1 -1.1431 0 -0.309728 -0.539537 0 2.281319 0 +O O54 1 0.39380888 0.48350852 0.63703188 1 -1.142891 0 -0.309375 -0.539927 0 2.283918 0 +O O55 1 0.41708871 0.53544300 0.35657188 1 -1.127334 0 -0.306839 -0.536134 0 2.317053 0 +O O56 1 0.58333298 0.46452827 0.64339117 1 -1.120677 0 -0.307389 -0.537037 0 2.315099 0 +O O57 1 0.58776938 0.13815523 0.21658541 1 -1.132203 0 -0.298089 -0.482192 0 2.041815 0 diff --git a/qmof_database/relaxed_structures/qmof-275ec22.cif b/qmof_database/relaxed_structures/qmof-275ec22.cif new file mode 100644 index 0000000000000000000000000000000000000000..dcb1b7217fcab50c1e4b781251533a6cdbe81562 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-275ec22.cif @@ -0,0 +1,295 @@ +# generated using pymatgen +data_Ni2H72W(C5N2)8 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 15.65068447 +_cell_length_b 15.65015402 +_cell_length_c 15.90651595 +_cell_angle_alpha 106.53045576 +_cell_angle_beta 111.83294208 +_cell_angle_gamma 109.44054255 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Ni2H72W(C5N2)8 +_chemical_formula_sum 'Ni4 H144 W2 C80 N32' +_cell_volume 3016.68550135 +_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 +Ni Ni0 1 0.49999824 0.99999907 0.99999828 1 1.047231 1.448551 0.687472 0.587864 1.68658 2.710221 1.435 +Ni Ni1 1 0.50000123 0.50000251 0.50000062 1 1.042507 1.448455 0.687519 0.587849 1.686517 2.710769 1.435 +Ni Ni2 1 0.49999978 0.99999890 0.49999745 1 1.048735 1.454739 0.690622 0.594243 1.694515 2.720838 1.441 +Ni Ni3 1 0.00000126 0.00000126 0.00000126 1 1.049203 1.454862 0.690585 0.594042 1.694518 2.721093 1.441 +H H4 1 0.55367523 0.98811196 0.22796534 1 0.024263 -0.000107 0.100061 0.109369 -0.000136 0.980912 0.0 +H H5 1 0.26016051 0.32568351 0.27202484 1 0.02872 -0.000107 0.099906 0.109169 -0.000136 0.981165 0.0 +H H6 1 0.44632168 0.01188523 0.77203417 1 0.024156 -0.000107 0.100057 0.109383 -0.000136 0.980946 0.0 +H H7 1 0.73984442 0.67431703 0.72797731 1 0.028793 -0.000107 0.099922 0.109241 -0.000136 0.980996 0.0 +H H8 1 0.63498634 0.93235988 0.25214036 1 0.012127 -0.000178 0.094183 0.095166 -0.000159 1.005389 0.0 +H H9 1 0.18023082 0.38280979 0.24784886 1 0.01212 -0.000179 0.094144 0.095174 -0.000159 1.005387 0.0 +H H10 1 0.36501205 0.06763698 0.74785833 1 0.012129 -0.000178 0.094163 0.095131 -0.000159 1.005394 0.0 +H H11 1 0.81976849 0.61718406 0.75214690 1 0.012106 -0.000179 0.094106 0.095166 -0.000159 1.005369 0.0 +H H12 1 0.69748662 0.99766733 0.13972521 1 0.052033 0.000961 0.103729 0.047439 0.000321 1.022399 0.0 +H H13 1 0.35792155 0.55774388 0.36025967 1 0.06753 0.000958 0.103765 0.047451 0.000322 1.022414 0.0 +H H14 1 0.30251038 0.00233021 0.86027210 1 0.052024 0.000961 0.103721 0.047432 0.000321 1.02246 0.0 +H H15 1 0.64207613 0.44225567 0.63973679 1 0.06745 0.000958 0.103761 0.047471 0.000322 1.022417 0.0 +H H16 1 0.25626057 0.85711160 0.89396940 1 0.036411 0.000357 0.106661 0.085646 6.3e-05 0.985227 0.0 +H H17 1 0.46317227 0.36227429 0.60602412 1 0.050895 0.000351 0.10659 0.085599 6.3e-05 0.985418 0.0 +H H18 1 0.74373820 0.14288633 0.10602966 1 0.036371 0.000357 0.106666 0.085674 6.3e-05 0.985182 0.0 +H H19 1 0.53682653 0.63772845 0.39397347 1 0.05072 0.000351 0.106585 0.085543 6.3e-05 0.985451 0.0 +H H20 1 0.23102969 0.76040713 0.78083004 1 0.075752 0.004201 0.102258 0.079912 0.002006 0.983271 0.002 +H H21 1 0.47958237 0.45016306 0.71915638 1 0.059227 0.004206 0.102247 0.07972 0.002006 0.983323 0.002 +H H22 1 0.76896800 0.23959117 0.21916949 1 0.07579 0.004201 0.102269 0.079941 0.002006 0.983298 0.002 +H H23 1 0.52041775 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0.000675 -0.071736 -0.052556 -0.000154 3.908607 -0.001 +C C216 1 0.48986554 0.81713870 0.38222038 1 0.26056 0.000754 -0.071644 -0.052763 -0.000154 3.908573 -0.001 +C C217 1 0.93489406 0.10759880 0.11777033 1 0.286909 0.000674 -0.071773 -0.052747 -0.000155 3.908661 -0.001 +C C218 1 0.75298983 0.29761466 0.78122589 1 -0.087836 0.005884 -0.248933 -0.460287 0.003802 3.895787 0.004 +C C219 1 0.01634520 0.97177282 0.71874044 1 -0.111716 0.005933 -0.248846 -0.460249 0.003803 3.895774 0.004 +C C220 1 0.24701209 0.70238517 0.21877938 1 -0.087788 0.005882 -0.248832 -0.460048 0.003802 3.895802 0.004 +C C221 1 0.98366026 0.02823144 0.28126455 1 -0.111876 0.005933 -0.248864 -0.460325 0.003803 3.895667 0.004 +C C222 1 0.69849714 0.27997344 0.60498040 1 -0.056822 0.00036 -0.245563 -0.444749 8.2e-05 3.87817 0.0 +C C223 1 0.17497725 0.09353882 0.89499417 1 -0.053537 0.00036 -0.24555 -0.444875 8.2e-05 3.878058 0.0 +C C224 1 0.30150526 0.72002436 0.39502304 1 -0.057153 0.00036 -0.24553 -0.44472 8.2e-05 3.878222 0.0 +C C225 1 0.82502390 0.90646574 0.10501035 1 -0.053283 0.00036 -0.245567 -0.445005 8.2e-05 3.878043 0.0 +C C226 1 0.82049082 0.07652080 0.55262847 1 -0.081729 0.005492 -0.246866 -0.424682 0.003556 3.924639 0.004 +C C227 1 0.02390751 0.26787334 0.94742724 1 -0.078224 0.005476 -0.246748 -0.424205 0.003557 3.924372 0.004 +C C228 1 0.17950599 0.92347512 0.44736711 1 -0.081315 0.005493 -0.246868 -0.424708 0.003557 3.924849 0.004 +C C229 1 0.97609202 0.73212765 0.05257871 1 -0.078169 0.005475 -0.246772 -0.424373 0.003556 3.924557 0.004 +N N230 1 0.58542253 0.95231373 0.95014014 1 -1.367487 0.054844 -0.391139 -0.367856 0.031967 3.440483 0.044 +N N231 1 0.50212098 0.63524992 0.54985953 1 -1.354673 0.055174 -0.391089 -0.367638 0.031966 3.440422 0.044 +N N232 1 0.41457581 0.04768542 0.04985622 1 -1.367111 0.054844 -0.391041 -0.36773 0.031966 3.439949 0.044 +N N233 1 0.49788188 0.36475514 0.45014135 1 -1.354742 0.055175 -0.391133 -0.367685 0.031967 3.440492 0.044 +N N234 1 0.49722973 0.94031835 0.59668301 1 -1.369974 0.058245 -0.393332 -0.372695 0.03422 3.458319 0.048 +N N235 1 0.84363863 0.90055931 0.90332473 1 -1.384728 0.058121 -0.393347 -0.372728 0.034223 3.458852 0.048 +N N236 1 0.50277034 0.05968003 0.40331277 1 -1.369986 0.058243 -0.393291 -0.372633 0.034217 3.4585 0.048 +N N237 1 0.15636768 0.09944617 0.09668188 1 -1.385247 0.058123 -0.393347 -0.372627 0.034222 3.458943 0.048 +N N238 1 0.75122739 0.11023562 0.86678943 1 -1.320164 0.001235 -0.378297 -0.390498 0.000381 2.971209 0.001 +N N239 1 0.74339659 0.88436523 0.63316116 1 -1.309309 0.001234 -0.378316 -0.390529 0.00038 2.971362 0.001 +N N240 1 0.24877808 0.88976668 0.13320869 1 -1.319696 0.001234 -0.378336 -0.39055 0.00038 2.971099 0.001 +N N241 1 0.25660282 0.11562771 0.36683546 1 -1.309643 0.001234 -0.378248 -0.390495 0.00038 2.971384 0.001 +N N242 1 0.34837133 0.74230623 0.67182649 1 -1.292418 0.000181 -0.378135 -0.375289 -0.000207 2.92371 0.0 +N N243 1 0.57048411 0.67653469 0.82818037 1 -1.292521 0.000179 -0.378113 -0.375397 -0.000207 2.923841 0.0 +N N244 1 0.65163534 0.25769813 0.32817742 1 -1.292602 0.000181 -0.378142 -0.375298 -0.000207 2.923613 0.0 +N N245 1 0.42952911 0.32347553 0.17183008 1 -1.292244 0.000179 -0.378096 -0.375203 -0.000206 2.923662 0.0 +N N246 1 0.43572706 0.87225687 0.02421411 1 -1.022359 0.086843 -0.470468 -0.351381 0.050862 3.406655 0.076 +N N247 1 0.34805219 0.41147666 0.47577714 1 -1.026155 0.086859 -0.470543 -0.351949 0.050866 3.407364 0.076 +N N248 1 0.56427086 0.12774202 0.97578640 1 -1.022402 0.08684 -0.470472 -0.351563 0.05086 3.406726 0.076 +N N249 1 0.65194619 0.58852146 0.52421849 1 -1.026163 0.086859 -0.470464 -0.351875 0.050867 3.40755 0.076 +N N250 1 0.63243539 0.09287769 0.14902239 1 -1.045475 0.085483 -0.484689 -0.341342 0.049914 3.475143 0.075 +N N251 1 0.44386098 0.48342446 0.35097926 1 -1.0404 0.085486 -0.484729 -0.34159 0.049916 3.47552 0.075 +N N252 1 0.36756142 0.90712041 0.85097626 1 -1.04559 0.085484 -0.484728 -0.341444 0.049914 3.475075 0.075 +N N253 1 0.55613948 0.51658176 0.64902230 1 -1.040313 0.085489 -0.484722 -0.341623 0.049919 3.475658 0.075 +N N254 1 0.58708700 0.14582282 0.63123778 1 -1.005265 0.087625 -0.471001 -0.351592 0.051326 3.398648 0.077 +N N255 1 0.01460036 0.95586845 0.86876967 1 -1.050587 0.087607 -0.470707 -0.351217 0.051323 3.398838 0.077 +N N256 1 0.41291481 0.85417332 0.36876429 1 -1.005229 0.087621 -0.470978 -0.351585 0.051325 3.398717 0.077 +N N257 1 0.98540325 0.04413508 0.13123577 1 -1.050305 0.087607 -0.470729 -0.351183 0.051324 3.398603 0.077 +N N258 1 0.63485010 0.98844582 0.51684849 1 -1.021806 0.086876 -0.482527 -0.337594 0.050713 3.471836 0.076 +N N259 1 0.97159103 0.11799777 0.98314425 1 -1.048542 0.086919 -0.482401 -0.337378 0.05072 3.471328 0.076 +N N260 1 0.36514951 0.01155115 0.48314913 1 -1.020672 0.086873 -0.482434 -0.337499 0.05071 3.472002 0.076 +N N261 1 0.02841399 0.88200530 0.01685877 1 -1.048733 0.086916 -0.482425 -0.337362 0.050719 3.471353 0.076 diff --git a/qmof_database/relaxed_structures/qmof-313a762.cif b/qmof_database/relaxed_structures/qmof-313a762.cif new file mode 100644 index 0000000000000000000000000000000000000000..17a5330f2e5761a132991d99da52773253d1c8d1 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-313a762.cif @@ -0,0 +1,129 @@ +# generated using pymatgen +data_NaZnH15C15NO8 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.77957398 +_cell_length_b 9.95431011 +_cell_length_c 10.75630085 +_cell_angle_alpha 107.63133088 +_cell_angle_beta 103.55315535 +_cell_angle_gamma 100.29362931 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural NaZnH15C15NO8 +_chemical_formula_sum 'Na2 Zn2 H30 C30 N2 O16' +_cell_volume 838.71578040 +_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 +Na Na0 1 0.42344212 0.63367394 0.55765512 1 0 0.91352 0 0.380753 0 0 0.876748 0 0.530047 0 0 0.88668 0 0.508414 0 0 0.682998 0.869007 0 0.546078 0 +Na Na1 1 0.57655830 0.36632489 0.44234614 1 0 0.913513 0 0.380751 0 0 0.876741 0 0.530033 0 0 0.886663 0 0.508414 0 0 0.682992 0.869 0 0.546065 0 +Zn Zn2 1 0.07118878 0.43593921 0.30215846 1 0 1.16327 0 1.705306 0 0 0.990588 0 2.177799 0 0 1.04232 0 2.110728 0 0 0.686966 0.953974 0 2.224274 0 +Zn Zn3 1 0.92881248 0.56405854 0.69783986 1 0 1.163326 0 1.705284 0 0 0.990626 0 2.177778 0 0 1.042368 0 2.110707 0 0 0.686973 0.954016 0 2.224254 0 +H H4 1 0.23942125 0.31372211 0.43747486 1 0 0.418814 0 0.893896 0 0 0.386031 0 0.960919 0 0 0.397548 0 0.944581 0 0 0.294834 0.377873 0 0.972523 0 +H H5 1 0.76057983 0.68627892 0.56252529 1 0 0.418824 0 0.89388 0 0 0.386041 0 0.960901 0 0 0.397559 0 0.944563 0 0 0.294844 0.377883 0 0.972507 0 +H H6 1 0.13805432 0.39781865 0.53415490 1 0 0.437354 0 0.862475 0 0 0.404818 0 0.92837 0 0 0.41552 0 0.912953 0 0 0.300219 0.397203 0 0.939394 0 +H H7 1 0.86194526 0.60218129 0.46584373 1 0 0.437387 0 0.862432 0 0 0.404836 0 0.928347 0 0 0.415538 0 0.912927 0 0 0.300228 0.397222 0 0.939369 0 +H H8 1 0.66864474 0.52243763 0.22953056 1 0 0.10761 0 0.971219 0 0 0.113543 0 1.039771 0 0 0.117533 0 1.036777 0 0 0.106027 0.110575 0 1.042212 0 +H H9 1 0.33136737 0.47756882 0.77047696 1 0 0.107661 0 0.971196 0 0 0.113601 0 1.039731 0 0 0.117589 0 1.03674 0 0 0.106041 0.110632 0 1.042172 0 +H H10 1 0.20185786 0.46649675 0.95224969 1 0 0.10285 0 0.94767 0 0 0.114403 0 1.005628 0 0 0.118046 0 1.003369 0 0 0.103834 0.1117 0 1.00748 0 +H H11 1 0.79815607 0.53351188 0.04775880 1 0 0.102796 0 0.947609 0 0 0.114341 0 1.005601 0 0 0.117982 0 1.003335 0 0 0.103794 0.111615 0 1.00748 0 +H H12 1 0.78224648 0.97410113 0.03503434 1 0 0.095948 0 0.943666 0 0 0.107985 0 1.002073 0 0 0.111285 0 0.999942 0 0 0.103472 0.105534 0 1.003795 0 +H H13 1 0.21775043 0.02589770 0.96496626 1 0 0.095977 0 0.943576 0 0 0.10797 0 1.002032 0 0 0.11127 0 0.999902 0 0 0.10347 0.105523 0 1.003753 0 +H H14 1 0.45270192 0.22776863 0.14118990 1 0 0.092904 0 0.976369 0 0 0.10003 0 1.043808 0 0 0.103007 0 1.042589 0 0 0.107299 0.097625 0 1.04522 0 +H H15 1 0.54729532 0.77223131 0.85880921 1 0 0.092923 0 0.976368 0 0 0.10005 0 1.043804 0 0 0.103025 0 1.042589 0 0 0.107304 0.097645 0 1.045218 0 +H H16 1 0.81015086 0.77159381 0.31803222 1 0 0.100634 0 0.961849 0 0 0.110549 0 1.023336 0 0 0.113447 0 1.022453 0 0 0.105455 0.108523 0 1.024009 0 +H H17 1 0.18984773 0.22840286 0.68196343 1 0 0.100609 0 0.961776 0 0 0.110511 0 1.023289 0 0 0.113408 0 1.022406 0 0 0.105426 0.108486 0 1.023957 0 +H H18 1 0.27707499 0.99764020 0.62040312 1 0 0.099467 0 0.966416 0 0 0.111839 0 1.02504 0 0 0.114788 0 1.023985 0 0 0.10795 0.10967 0 1.026029 0 +H H19 1 0.72292476 0.00235647 0.37959275 1 0 0.099478 0 0.966498 0 0 0.11185 0 1.025115 0 0 0.114799 0 1.024058 0 0 0.107974 0.109681 0 1.026103 0 +H H20 1 0.91993206 0.92974111 0.74573985 1 0 0.040154 0 0.934048 0 0 0.047537 0 1.006925 0 0 0.048957 0 1.003238 0 0 0.120458 0.046329 0 1.009662 0 +H H21 1 0.08006719 0.07025773 0.25425933 1 0 0.040152 0 0.93403 0 0 0.047505 0 1.006936 0 0 0.048923 0 1.00325 0 0 0.120466 0.046299 0 1.009673 0 +H H22 1 0.01048791 0.15833117 0.87271920 1 0 0.096571 0 0.941626 0 0 0.116723 0 1.007058 0 0 0.117086 0 1.007172 0 0 0.106054 0.116335 0 1.007131 0 +H H23 1 0.98951050 0.84166877 0.12728013 1 0 0.096534 0 0.941631 0 0 0.116686 0 1.007082 0 0 0.117051 0 1.007195 0 0 0.106052 0.116299 0 1.007155 0 +H H24 1 0.87363470 0.21951335 0.96135383 1 0 0.116139 0 0.963061 0 0 0.132329 0 1.028606 0 0 0.133746 0 1.028055 0 0 0.102336 0.131288 0 1.029087 0 +H H25 1 0.12636221 0.78048549 0.03864491 1 0 0.116099 0 0.963106 0 0 0.132293 0 1.028659 0 0 0.133709 0 1.02811 0 0 0.102321 0.13125 0 1.029141 0 +H H26 1 0.89909264 0.27802071 0.82426025 1 0 0.10825 0 0.944007 0 0 0.126998 0 1.008074 0 0 0.127558 0 1.008457 0 0 0.105631 0.126517 0 1.007873 0 +H H27 1 0.10090426 0.72197814 0.17573849 1 0 0.108187 0 0.943988 0 0 0.126942 0 1.008061 0 0 0.127504 0 1.008444 0 0 0.105613 0.126466 0 1.007855 0 +H H28 1 0.51727918 0.97725627 0.65153033 1 0 0.111254 0 0.958012 0 0 0.126138 0 1.028021 0 0 0.12877 0 1.024997 0 0 0.114085 0.124162 0 1.03023 0 +H H29 1 0.48271889 0.02274258 0.34846770 1 0 0.111233 0 0.958005 0 0 0.1261 0 1.028033 0 0 0.128731 0 1.025011 0 0 0.114065 0.124124 0 1.030242 0 +H H30 1 0.60477008 0.16412602 0.67705272 1 0 0.121785 0 0.941546 0 0 0.143572 0 0.99785 0 0 0.144377 0 0.997685 0 0 0.111947 0.142682 0 0.998436 0 +H H31 1 0.39522767 0.83587173 0.32294586 1 0 0.12178 0 0.941579 0 0 0.143569 0 0.997878 0 0 0.144375 0 0.997711 0 0 0.111924 0.142679 0 0.998464 0 +H H32 1 0.56283140 0.11758316 0.81688253 1 0 0.097803 0 0.949238 0 0 0.117359 0 1.01416 0 0 0.116031 0 1.017797 0 0 0.10239 0.118376 0 1.011299 0 +H H33 1 0.43716751 0.88241459 0.18311535 1 0 0.097824 0 0.94926 0 0 0.11739 0 1.014163 0 0 0.116062 0 1.017801 0 0 0.102389 0.118407 0 1.011302 0 +C C34 1 0.35027035 0.48606395 0.21207775 1 0 0.666604 0 3.91061 0 0 0.620199 0 4.200899 0 0 0.65443 0 4.192215 0 0 0.213446 0.596702 0 4.206617 0 +C C35 1 0.64974109 0.51394030 0.78793086 1 0 0.666778 0 3.910583 0 0 0.620488 0 4.200739 0 0 0.654719 0 4.192054 0 0 0.213502 0.59699 0 4.206463 0 +C C36 1 0.42743138 0.49528943 0.10267219 1 0 -0.068178 0 3.74671 0 0 -0.042642 0 3.97282 0 0 -0.049663 0 3.996119 0 0 -0.017367 -0.037449 0 3.956086 0 +C C37 1 0.57258087 0.50472138 0.89733939 1 0 -0.068397 0 3.746738 0 0 -0.04296 0 3.972976 0 0 -0.049982 0 3.996274 0 0 -0.017367 -0.037765 0 3.956237 0 +C C38 1 0.59569924 0.51444854 0.12935533 1 0 -0.078939 0 3.737107 0 0 -0.101667 0 3.986937 0 0 -0.103066 0 4.007652 0 0 -0.085612 -0.100143 0 3.972058 0 +C C39 1 0.40431287 0.48555790 0.87065404 1 0 -0.078833 0 3.736971 0 0 -0.101553 0 3.986821 0 0 -0.102951 0 4.007534 0 0 -0.085571 -0.100033 0 3.971953 0 +C C40 1 0.33242648 0.48101106 0.97232198 1 0 -0.075226 0 3.729879 0 0 -0.098326 0 3.976621 0 0 -0.099399 0 3.997333 0 0 -0.086929 -0.09738 0 3.961808 0 +C C41 1 0.66758577 0.51899977 0.02768775 1 0 -0.074925 0 3.729747 0 0 -0.098021 0 3.976528 0 0 -0.099087 0 3.997233 0 0 -0.086807 -0.097051 0 3.961713 0 +C C42 1 0.76834884 0.23649118 0.20474314 1 0 0.644601 0 3.935456 0 0 0.597467 0 4.22612 0 0 0.630851 0 4.219353 0 0 0.204706 0.574827 0 4.230241 0 +C C43 1 0.23165125 0.76350654 0.79525960 1 0 0.644607 0 3.935383 0 0 0.597481 0 4.226025 0 0 0.630864 0 4.219259 0 0 0.204698 0.574841 0 4.230144 0 +C C44 1 0.63102249 0.11270745 0.09923315 1 0 -0.060972 0 3.761897 0 0 -0.037472 0 3.992853 0 0 -0.043471 0 4.014171 0 0 -0.013946 -0.033566 0 3.978839 0 +C C45 1 0.36897709 0.88729247 0.90076826 1 0 -0.060942 0 3.761956 0 0 -0.037447 0 3.992899 0 0 -0.043445 0 4.014216 0 0 -0.013952 -0.033541 0 3.978884 0 +C C46 1 0.65829628 0.98449394 0.01952246 1 0 -0.078333 0 3.747454 0 0 -0.101686 0 3.997454 0 0 -0.102125 0 4.016618 0 0 -0.08501 -0.101446 0 3.98465 0 +C C47 1 0.34170180 0.01550490 0.98047743 1 0 -0.078376 0 3.747399 0 0 -0.10169 0 3.997394 0 0 -0.102129 0 4.016557 0 0 -0.085016 -0.101456 0 3.984594 0 +C C48 1 0.47200364 0.12735241 0.07896826 1 0 -0.077997 0 3.747328 0 0 -0.0997 0 3.996746 0 0 -0.100282 0 4.016645 0 0 -0.080597 -0.09955 0 3.983646 0 +C C49 1 0.52799477 0.87264753 0.92103107 1 0 -0.078051 0 3.747355 0 0 -0.099756 0 3.996788 0 0 -0.100339 0 4.01669 0 0 -0.080618 -0.099606 0 3.983687 0 +C C50 1 0.10764786 0.73651744 0.42858549 1 0 0.655505 0 3.903829 0 0 0.601977 0 4.201356 0 0 0.635735 0 4.193623 0 0 0.213238 0.579235 0 4.205577 0 +C C51 1 0.89235339 0.26348034 0.57140819 1 0 0.655587 0 3.903667 0 0 0.602123 0 4.20108 0 0 0.635888 0 4.193343 0 0 0.213342 0.579379 0 4.2053 0 +C C52 1 0.04936060 0.87114159 0.46653269 1 0 -0.065108 0 3.761607 0 0 -0.043141 0 3.995314 0 0 -0.049802 0 4.018296 0 0 -0.016118 -0.038594 0 3.979682 0 +C C53 1 0.95064066 0.12885619 0.53346192 1 0 -0.064979 0 3.761526 0 0 -0.042998 0 3.995152 0 0 -0.049658 0 4.018133 0 0 -0.016045 -0.038449 0 3.979517 0 +C C54 1 0.89262677 0.87162544 0.39792626 1 0 -0.080984 0 3.739129 0 0 -0.102169 0 3.986165 0 0 -0.103047 0 4.006297 0 0 -0.084934 -0.101461 0 3.972536 0 +C C55 1 0.10737214 0.12837235 0.60206697 1 0 -0.080974 0 3.739082 0 0 -0.102163 0 3.986119 0 0 -0.103041 0 4.006249 0 0 -0.08492 -0.101455 0 3.972486 0 +C C56 1 0.15587846 0.99998872 0.56865163 1 0 -0.066564 0 3.72844 0 0 -0.088776 0 3.972641 0 0 -0.089735 0 3.992728 0 0 -0.080404 -0.088287 0 3.959209 0 +C C57 1 0.84412013 0.00000796 0.43134309 1 0 -0.066672 0 3.728544 0 0 -0.088895 0 3.972732 0 0 -0.089856 0 3.992822 0 0 -0.080523 -0.088407 0 3.959299 0 +C C58 1 0.79137342 0.93031420 0.71037920 1 0 0.397048 0 3.806133 0 0 0.3245 0 4.092435 0 0 0.351192 0 4.095179 0 0 0.179999 0.306702 0 4.089708 0 +C C59 1 0.20862649 0.06968684 0.28961980 1 0 0.397148 0 3.80606 0 0 0.324644 0 4.092349 0 0 0.351336 0 4.095087 0 0 0.180037 0.306845 0 4.089622 0 +C C60 1 0.89387776 0.18610273 0.86079348 1 0 -0.181748 0 3.640277 0 0 -0.283695 0 3.891814 0 0 -0.280519 0 3.902495 0 0 -0.135014 -0.28557 0 3.8845 0 +C C61 1 0.10611998 0.81389502 0.13920510 1 0 -0.181585 0 3.640265 0 0 -0.283555 0 3.89185 0 0 -0.280375 0 3.902516 0 0 -0.134974 -0.285434 0 3.884534 0 +C C62 1 0.60152593 0.08106947 0.72496734 1 0 -0.181961 0 3.625418 0 0 -0.280568 0 3.868171 0 0 -0.277301 0 3.878154 0 0 -0.133916 -0.28244 0 3.861418 0 +C C63 1 0.39847182 0.91892829 0.27503031 1 0 -0.181954 0 3.625448 0 0 -0.280549 0 3.868186 0 0 -0.277285 0 3.878171 0 0 -0.133855 -0.282421 0 3.86143 0 +N N64 1 0.76332279 0.05957489 0.76276584 1 0 -0.077843 0 3.516222 0 0 0.025233 0 3.749523 0 0 0.004317 0 3.77762 0 0 -0.274811 0.039212 0 3.73003 0 +N N65 1 0.23667529 0.94042396 0.23723312 1 0 -0.077892 0 3.516237 0 0 0.025166 0 3.749563 0 0 0.00425 0 3.777661 0 0 -0.274855 0.039144 0 3.730072 0 +O O66 1 0.19378515 0.46180658 0.17561360 1 0 -0.659613 0 2.0279 0 0 -0.586106 0 2.29478 0 0 -0.61558 0 2.27791 0 0 -0.326774 -0.56564 0 2.305893 0 +O O67 1 0.80622296 0.53819443 0.82438788 1 0 -0.6596 0 2.028134 0 0 -0.586122 0 2.294965 0 0 -0.615604 0 2.278101 0 0 -0.326702 -0.56566 0 2.306082 0 +O O68 1 0.43767105 0.49953743 0.32857432 1 0 -0.718985 0 1.953997 0 0 -0.677622 0 2.199686 0 0 -0.697975 0 2.185335 0 0 -0.420074 -0.662992 0 2.20967 0 +O O69 1 0.56233790 0.50046244 0.67143257 1 0 -0.719171 0 1.953967 0 0 -0.677845 0 2.19964 0 0 -0.698178 0 2.185252 0 0 -0.420192 -0.663213 0 2.209631 0 +O O70 1 0.74218571 0.32450825 0.30296334 1 0 -0.653577 0 1.992247 0 0 -0.609763 0 2.237639 0 0 -0.632292 0 2.227626 0 0 -0.374502 -0.594195 0 2.244268 0 +O O71 1 0.25781555 0.67548946 0.69703869 1 0 -0.653616 0 1.992191 0 0 -0.609812 0 2.237603 0 0 -0.632344 0 2.227591 0 0 -0.37451 -0.594243 0 2.244231 0 +O O72 1 0.90960179 0.24619274 0.18465161 1 0 -0.672793 0 2.035639 0 0 -0.599275 0 2.303066 0 0 -0.629199 0 2.287116 0 0 -0.330893 -0.578361 0 2.313338 0 +O O73 1 0.09039812 0.75380831 0.81534554 1 0 -0.672775 0 2.035644 0 0 -0.599245 0 2.303056 0 0 -0.629172 0 2.287112 0 0 -0.330878 -0.578331 0 2.313325 0 +O O74 1 0.25576870 0.74726558 0.44950788 1 0 -0.640379 0 1.977467 0 0 -0.601799 0 2.222984 0 0 -0.622628 0 2.212036 0 0 -0.364158 -0.587034 0 2.230032 0 +O O75 1 0.74423406 0.25273323 0.55049474 1 0 -0.640501 0 1.977424 0 0 -0.601961 0 2.222915 0 0 -0.622788 0 2.21196 0 0 -0.364274 -0.587197 0 2.229968 0 +O O76 1 0.99371617 0.61223526 0.37156068 1 0 -0.686457 0 2.084828 0 0 -0.598952 0 2.350328 0 0 -0.629616 0 2.333447 0 0 -0.317524 -0.577739 0 2.361287 0 +O O77 1 0.00628742 0.38776254 0.62843066 1 0 -0.686511 0 2.084718 0 0 -0.599028 0 2.350218 0 0 -0.6297 0 2.333322 0 0 -0.317563 -0.577813 0 2.361177 0 +O O78 1 0.68468435 0.81532248 0.62732203 1 0 -0.580738 0 2.039369 0 0 -0.526576 0 2.274298 0 0 -0.549134 0 2.266441 0 0 -0.344147 -0.510644 0 2.27927 0 +O O79 1 0.31531607 0.18467635 0.37267737 1 0 -0.580812 0 2.03938 0 0 -0.526652 0 2.27429 0 0 -0.549207 0 2.266429 0 0 -0.344164 -0.510721 0 2.279264 0 +O O80 1 0.19861730 0.40378342 0.46725435 1 0 -0.881764 0 1.995271 0 0 -0.816669 0 2.237041 0 0 -0.838429 0 2.194873 0 0 -0.60065 -0.80159 0 2.266775 0 +O O81 1 0.80138378 0.59621761 0.53274488 1 0 -0.881786 0 1.995244 0 0 -0.816667 0 2.237029 0 0 -0.838427 0 2.194864 0 0 -0.600636 -0.801592 0 2.266763 0 diff --git a/qmof_database/relaxed_structures/qmof-3181e8c.cif b/qmof_database/relaxed_structures/qmof-3181e8c.cif new file mode 100644 index 0000000000000000000000000000000000000000..d8e909f7b5f11d0601fced4964a78b5a7e2852ed --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-3181e8c.cif @@ -0,0 +1,114 @@ +# generated using pymatgen +data_H12PbC14N2(ClO5)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.22059490 +_cell_length_b 9.35880258 +_cell_length_c 12.55767884 +_cell_angle_alpha 73.77930465 +_cell_angle_beta 78.16979646 +_cell_angle_gamma 85.12717663 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural H12PbC14N2(ClO5)2 +_chemical_formula_sum 'H24 Pb2 C28 N4 Cl4 O20' +_cell_volume 907.56749656 +_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 +H H0 1 0.31970481 0.52412706 0.01671249 1 0 0.321134 0.372444 0 0.907766 0 +H H1 1 0.68029394 0.47587319 0.98329047 1 0 0.32112 0.372386 0 0.907814 0 +H H2 1 0.87652754 0.99439084 0.10735195 1 0 0.315049 0.371586 0 0.919104 0 +H H3 1 0.12348088 0.00561101 0.89263819 1 0 0.315004 0.37156 0 0.919263 0 +H H4 1 0.21582547 0.58602911 0.18426893 1 0 0.10306 0.078795 0 1.011599 0 +H H5 1 0.78417431 0.41397343 0.81573183 1 0 0.103058 0.078832 0 1.011621 0 +H H6 1 0.43657840 0.58827776 0.16325043 1 0 0.105004 0.092687 0 1.015063 0 +H H7 1 0.56342322 0.41171812 0.83675542 1 0 0.105023 0.092665 0 1.015103 0 +H H8 1 0.41746472 0.53677428 0.36876847 1 0 0.109195 0.128795 0 1.016649 0 +H H9 1 0.58253609 0.46321601 0.63123623 1 0 0.109202 0.128742 0 1.016552 0 +H H10 1 0.41138800 0.33118520 0.54933475 1 0 0.113647 0.127829 0 0.992006 0 +H H11 1 0.58860550 0.66880366 0.45067366 1 0 0.113648 0.127833 0 0.992087 0 +H H12 1 0.26233526 0.81924550 0.66012949 1 0 0.106201 0.124078 0 1.003282 0 +H H13 1 0.73768265 0.18074776 0.33986664 1 0 0.106242 0.124126 0 1.003226 0 +H H14 1 0.36588696 0.06408195 0.65129781 1 0 0.10016 0.110579 0 1.048494 0 +H H15 1 0.63411133 0.93592280 0.34869792 1 0 0.100171 0.110608 0 1.048494 0 +H H16 1 0.02401416 0.64005274 0.40257925 1 0 0.10935 0.124073 0 0.992161 0 +H H17 1 0.97598517 0.35994083 0.59742658 1 0 0.109348 0.124022 0 0.992245 0 +H H18 1 0.14253441 0.65884595 0.56738059 1 0 0.107246 0.117036 0 1.019926 0 +H H19 1 0.85750259 0.34114141 0.43261010 1 0 0.107268 0.117081 0 1.019871 0 +H H20 1 0.88140665 0.80049119 0.24730995 1 0 0.107327 0.091484 0 1.015363 0 +H H21 1 0.11856486 0.19952354 0.75270024 1 0 0.107248 0.091414 0 1.015525 0 +H H22 1 0.08147723 0.78666589 0.16632093 1 0 0.104053 0.090363 0 0.993161 0 +H H23 1 0.91848881 0.21332409 0.83369188 1 0 0.104032 0.090345 0 0.993057 0 +Pb Pb24 1 0.20614478 0.19986827 0.11867240 1 0 0.670349 1.109134 0 1.783119 0 +Pb Pb25 1 0.79385248 0.80013419 0.88132633 1 0 0.670337 1.109073 0 1.783196 0 +C C26 1 0.33102361 0.51693191 0.17668355 1 0 -0.067362 5.8e-05 0 3.903969 0 +C C27 1 0.66897513 0.48306835 0.82331862 1 0 -0.067357 0.0 0 3.904236 0 +C C28 1 0.32761613 0.39571888 0.28463874 1 0 0.13664 0.254687 0 3.926242 0 +C C29 1 0.67238411 0.60427916 0.71536925 1 0 0.136545 0.254462 0 3.926387 0 +C C30 1 0.37621453 0.42569010 0.37772834 1 0 -0.081697 -0.172285 0 3.936454 0 +C C31 1 0.62378395 0.57431348 0.62227477 1 0 -0.081679 -0.1721 0 3.93608 0 +C C32 1 0.37382324 0.31296210 0.47588980 1 0 -0.061437 -0.062164 0 3.912845 0 +C C33 1 0.62616595 0.68703225 0.52410854 1 0 -0.061444 -0.062175 0 3.912839 0 +C C34 1 0.32191938 0.16984743 0.48245236 1 0 -0.002479 0.037097 0 4.025113 0 +C C35 1 0.67807197 0.83015144 0.51754874 1 0 -0.002535 0.03696 0 4.025222 0 +C C36 1 0.26945987 0.15067804 0.38654457 1 0 0.120686 0.129034 0 3.984216 0 +C C37 1 0.73053270 0.84932090 0.61345395 1 0 0.120772 0.129227 0 3.984107 0 +C C38 1 0.20526869 0.00963686 0.39238922 1 0 0.119854 0.125597 0 3.988181 0 +C C39 1 0.79472541 0.99035878 0.60761135 1 0 0.119846 0.125571 0 3.987998 0 +C C40 1 0.20494964 0.89038826 0.49139536 1 0 -0.000481 0.047218 0 3.987867 0 +C C41 1 0.79505265 0.10961330 0.50860047 1 0 -0.000455 0.047275 0 3.988201 0 +C C42 1 0.26489203 0.91197856 0.58468810 1 0 -0.082899 -0.109061 0 3.948425 0 +C C43 1 0.73511564 0.08801872 0.41531183 1 0 -0.082921 -0.109153 0 3.948537 0 +C C44 1 0.32015139 0.04733825 0.58048953 1 0 -0.087982 -0.116243 0 3.972577 0 +C C45 1 0.67984626 0.95265976 0.41951086 1 0 -0.088029 -0.116277 0 3.97264 0 +C C46 1 0.07645014 0.86849287 0.30916341 1 0 0.13396 0.244562 0 3.967001 0 +C C47 1 0.92354402 0.13150273 0.69084114 1 0 0.133916 0.244327 0 3.967225 0 +C C48 1 0.07752629 0.74261908 0.40280549 1 0 -0.08327 -0.173186 0 3.950451 0 +C C49 1 0.92247392 0.25737791 0.59719395 1 0 -0.083243 -0.173008 0 3.950368 0 +C C50 1 0.14175432 0.75336665 0.49319283 1 0 -0.061005 -0.055351 0 3.905273 0 +C C51 1 0.85825881 0.24662418 0.50680447 1 0 -0.061079 -0.055479 0 3.905503 0 +C C52 1 0.99980852 0.85774730 0.21313759 1 0 -0.070915 -0.017805 0 3.945453 0 +C C53 1 0.00017570 0.14224792 0.78686684 1 0 -0.070773 -0.017577 0 3.945428 0 +N N54 1 0.27538079 0.26268365 0.29003815 1 0 -0.291596 -0.307416 0 3.413193 0 +N N55 1 0.72461548 0.73731544 0.70995902 1 0 -0.291566 -0.307343 0 3.41311 0 +N N56 1 0.14177822 0.99588149 0.30401558 1 0 -0.297109 -0.324899 0 3.443958 0 +N N57 1 0.85821688 0.00411750 0.69598735 1 0 -0.297124 -0.324866 0 3.444118 0 +Cl Cl58 1 0.47547637 0.09867518 0.84067249 1 0 0.734855 1.29154 0 6.75506 0 +Cl Cl59 1 0.52453167 0.90133218 0.15932214 1 0 0.734931 1.291689 0 6.755051 0 +Cl Cl60 1 0.86143754 0.49271617 0.17358205 1 0 0.739291 1.305746 0 6.764768 0 +Cl Cl61 1 0.13857016 0.50729562 0.82641412 1 0 0.73904 1.305166 0 6.765351 0 +O O62 1 0.34375668 0.45165575 0.08530523 1 0 -0.376528 -0.476022 0 2.403861 0 +O O63 1 0.65624578 0.54834465 0.91469718 1 0 -0.376455 -0.475831 0 2.403894 0 +O O64 1 0.97497309 0.00056363 0.13883120 1 0 -0.386768 -0.480997 0 2.32402 0 +O O65 1 0.02502425 0.99943879 0.86117232 1 0 -0.38672 -0.481001 0 2.324168 0 +O O66 1 0.59359191 0.12610577 0.90380069 1 0 -0.295529 -0.49469 0 2.132047 0 +O O67 1 0.40641004 0.87390023 0.09619667 1 0 -0.295577 -0.494724 0 2.131914 0 +O O68 1 0.30440144 0.11716212 0.90052949 1 0 -0.301919 -0.542238 0 2.193712 0 +O O69 1 0.69560445 0.88285525 0.09945783 1 0 -0.301971 -0.542268 0 2.193697 0 +O O70 1 0.49922573 0.20228074 0.72856231 1 0 -0.299692 -0.48789 0 2.125508 0 +O O71 1 0.50079424 0.79771710 0.27142862 1 0 -0.299639 -0.487937 0 2.125702 0 +O O72 1 0.49796065 0.94466493 0.83049256 1 0 -0.301337 -0.509892 0 2.098389 0 +O O73 1 0.50203902 0.05533874 0.16950640 1 0 -0.301372 -0.509931 0 2.098367 0 +O O74 1 0.93997620 0.34187652 0.19892834 1 0 -0.30509 -0.538783 0 2.17738 0 +O O75 1 0.06003627 0.65813770 0.80106587 1 0 -0.304943 -0.5385 0 2.177384 0 +O O76 1 0.97410598 0.59579236 0.08677738 1 0 -0.300535 -0.516999 0 2.129114 0 +O O77 1 0.02589898 0.40422267 0.91321931 1 0 -0.300466 -0.516924 0 2.129394 0 +O O78 1 0.70842789 0.48478435 0.13388173 1 0 -0.297314 -0.498143 0 2.136261 0 +O O79 1 0.29158012 0.51522409 0.86611667 1 0 -0.297309 -0.498004 0 2.136412 0 +O O80 1 0.82333199 0.53907605 0.27754565 1 0 -0.304115 -0.490365 0 2.093359 0 +O O81 1 0.17667742 0.46093022 0.72245220 1 0 -0.304093 -0.490259 0 2.093344 0 diff --git a/qmof_database/relaxed_structures/qmof-33892a7.cif b/qmof_database/relaxed_structures/qmof-33892a7.cif new file mode 100644 index 0000000000000000000000000000000000000000..9d07ee9a081972d514edbb560aa69968d7664deb --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-33892a7.cif @@ -0,0 +1,89 @@ +# generated using pymatgen +data_FeH6C6(NO3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.86724436 +_cell_length_b 6.86726413 +_cell_length_c 9.65609438 +_cell_angle_alpha 77.92274758 +_cell_angle_beta 77.92258371 +_cell_angle_gamma 66.98190104 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural FeH6C6(NO3)2 +_chemical_formula_sum 'Fe2 H12 C12 N4 O12' +_cell_volume 405.71256510 +_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 +Fe Fe0 1 0.50045081 0.99966150 0.50000744 1 0 0.688495 0 2.973813 0 0 0.688972 0 3.435037 0 0 0.718258 0 3.390884 0 0 0.738191 0.67728 0 3.456008 0 +Fe Fe1 1 0.99964727 0.50047455 0.00000537 1 0 0.688755 0 2.974159 0 0 0.688967 0 3.435461 0 0 0.718542 0 3.391231 0 0 0.73836 0.677481 0 3.456294 0 +H H2 1 0.63843399 0.54172194 0.64147861 1 0 0.119497 0 0.963262 0 0 0.122367 0 1.030495 0 0 0.128151 0 1.023184 0 0 0.130303 0.1178 0 1.036873 0 +H H3 1 0.45830825 0.36204238 0.85910459 1 0 0.119067 0 0.964187 0 0 0.122399 0 1.031139 0 0 0.128092 0 1.023915 0 0 0.130101 0.117866 0 1.037454 0 +H H4 1 0.36205071 0.45830240 0.35911355 1 0 0.119133 0 0.964134 0 0 0.122413 0 1.031093 0 0 0.128105 0 1.023871 0 0 0.130085 0.117866 0 1.037448 0 +H H5 1 0.54171429 0.63845343 0.14147664 1 0 0.119402 0 0.963153 0 0 0.122283 0 1.030368 0 0 0.128068 0 1.023057 0 0 0.130287 0.117715 0 1.036724 0 +H H6 1 0.43249847 0.19434329 0.70999759 1 0 0.417951 0 0.820778 0 0 0.398673 0 0.882582 0 0 0.405107 0 0.876655 0 0 0.325209 0.393977 0 0.886922 0 +H H7 1 0.80198078 0.56937419 0.79179626 1 0 0.418382 0 0.820999 0 0 0.39878 0 0.883091 0 0 0.405249 0 0.877118 0 0 0.325467 0.394029 0 0.887481 0 +H H8 1 0.56939376 0.80196395 0.29180298 1 0 0.418443 0 0.820794 0 0 0.398763 0 0.883029 0 0 0.405232 0 0.877049 0 0 0.325444 0.394031 0 0.887414 0 +H H9 1 0.19432424 0.43250918 0.21001553 1 0 0.418097 0 0.82061 0 0 0.398812 0 0.882424 0 0 0.405247 0 0.8765 0 0 0.325241 0.394095 0 0.886774 0 +H H10 1 0.68082162 0.13872177 0.64436171 1 0 0.421764 0 0.884395 0 0 0.388993 0 0.956289 0 0 0.398365 0 0.943434 0 0 0.299001 0.38266 0 0.964919 0 +H H11 1 0.86112445 0.32013499 0.85528083 1 0 0.422356 0 0.883958 0 0 0.390238 0 0.954559 0 0 0.399594 0 0.94171 0 0 0.29966 0.383903 0 0.963195 0 +H H12 1 0.32014205 0.86111865 0.35528130 1 0 0.422356 0 0.883915 0 0 0.390197 0 0.954583 0 0 0.399546 0 0.941746 0 0 0.299658 0.383874 0 0.963209 0 +H H13 1 0.13870832 0.68083956 0.14436162 1 0 0.421711 0 0.884411 0 0 0.388935 0 0.956363 0 0 0.398309 0 0.943504 0 0 0.29898 0.382591 0 0.965001 0 +C C14 1 0.06652260 0.13742112 0.59516271 1 0 0.620237 0 3.87293 0 0 0.568376 0 4.183795 0 0 0.605199 0 4.172797 0 0 0.21491 0.541787 0 4.192665 0 +C C15 1 0.86236395 0.93392803 0.90432463 1 0 0.621806 0 3.871777 0 0 0.570257 0 4.182914 0 0 0.606992 0 4.171944 0 0 0.215896 0.54377 0 4.191633 0 +C C16 1 0.93392665 0.86236322 0.40432106 1 0 0.621707 0 3.872493 0 0 0.570154 0 4.18358 0 0 0.606883 0 4.172613 0 0 0.21579 0.543686 0 4.192313 0 +C C17 1 0.13741638 0.06653835 0.09516517 1 0 0.620356 0 3.872602 0 0 0.568394 0 4.183604 0 0 0.605206 0 4.172618 0 0 0.214933 0.541805 0 4.192452 0 +C C18 1 0.16481473 0.92967686 0.68843937 1 0 0.054556 0 3.630416 0 0 0.050529 0 3.877525 0 0 0.057468 0 3.879953 0 0 0.117873 0.043754 0 3.880109 0 +C C19 1 0.06982984 0.83502232 0.81082607 1 0 0.055678 0 3.628037 0 0 0.049434 0 3.876793 0 0 0.056625 0 3.879107 0 0 0.117318 0.0426 0 3.879333 0 +C C20 1 0.83500611 0.06983246 0.31084271 1 0 0.055889 0 3.628451 0 0 0.049645 0 3.877212 0 0 0.056823 0 3.879529 0 0 0.117355 0.042804 0 3.879761 0 +C C21 1 0.92969014 0.16479916 0.18845719 1 0 0.054631 0 3.630022 0 0 0.050626 0 3.877077 0 0 0.057578 0 3.879509 0 0 0.117968 0.043855 0 3.879645 0 +C C22 1 0.47621507 0.62331744 0.69197316 1 0 0.073971 0 3.616204 0 0 0.041795 0 3.879626 0 0 0.054973 0 3.872984 0 0 0.05073 0.030985 0 3.888144 0 +C C23 1 0.37639804 0.52381273 0.80802967 1 0 0.074429 0 3.615845 0 0 0.040901 0 3.879631 0 0 0.054277 0 3.872995 0 0 0.050051 0.029988 0 3.88809 0 +C C24 1 0.52382011 0.37638598 0.30805251 1 0 0.074338 0 3.616137 0 0 0.04097 0 3.879774 0 0 0.054341 0 3.873138 0 0 0.050216 0.030072 0 3.888251 0 +C C25 1 0.62333631 0.47620288 0.19199820 1 0 0.074062 0 3.615783 0 0 0.041869 0 3.879022 0 0 0.055039 0 3.872401 0 0 0.05058 0.031054 0 3.887516 0 +N N26 1 0.37280323 0.82538187 0.63360300 1 0 -0.214729 0 3.366232 0 0 -0.178168 0 3.645074 0 0 -0.181537 0 3.650057 0 0 -0.359194 -0.177279 0 3.6428 0 +N N27 1 0.17413357 0.62726222 0.86620559 1 0 -0.215992 0 3.366646 0 0 -0.178119 0 3.645495 0 0 -0.181641 0 3.650455 0 0 -0.359083 -0.177178 0 3.643198 0 +N N28 1 0.62728481 0.17414223 0.36620389 1 0 -0.215989 0 3.367681 0 0 -0.178273 0 3.646604 0 0 -0.181768 0 3.651539 0 0 -0.359109 -0.177294 0 3.644297 0 +N N29 1 0.82541414 0.37280881 0.13360225 1 0 -0.215153 0 3.366211 0 0 -0.178476 0 3.644875 0 0 -0.181874 0 3.649889 0 0 -0.359284 -0.177606 0 3.642574 0 +O O30 1 0.20691288 0.20302481 0.50940439 1 0 -0.516239 0 2.073204 0 0 -0.490668 0 2.342744 0 0 -0.524757 0 2.334566 0 0 -0.301025 -0.466463 0 2.346605 0 +O O31 1 0.79663829 0.79403548 0.99056480 1 0 -0.515625 0 2.073989 0 0 -0.489956 0 2.343527 0 0 -0.524069 0 2.335469 0 0 -0.301233 -0.465808 0 2.347262 0 +O O32 1 0.79404969 0.79664900 0.49056170 1 0 -0.515686 0 2.074118 0 0 -0.490029 0 2.343633 0 0 -0.524103 0 2.335556 0 0 -0.301216 -0.465837 0 2.347382 0 +O O33 1 0.20305329 0.20690524 0.00939785 1 0 -0.516381 0 2.072665 0 0 -0.490713 0 2.342164 0 0 -0.524842 0 2.334009 0 0 -0.301091 -0.466542 0 2.346003 0 +O O34 1 0.86854630 0.22730995 0.59373874 1 0 -0.587061 0 2.026808 0 0 -0.538816 0 2.254313 0 0 -0.563868 0 2.245487 0 0 -0.298967 -0.521264 0 2.260825 0 +O O35 1 0.77291032 0.13199096 0.90539863 1 0 -0.588636 0 2.028044 0 0 -0.54074 0 2.255469 0 0 -0.565982 0 2.246873 0 0 -0.299364 -0.522976 0 2.261706 0 +O O36 1 0.13196671 0.77290816 0.40540893 1 0 -0.588568 0 2.028398 0 0 -0.540648 0 2.255819 0 0 -0.565885 0 2.247226 0 0 -0.299209 -0.522859 0 2.262063 0 +O O37 1 0.22729917 0.86857419 0.09372604 1 0 -0.586973 0 2.026707 0 0 -0.538742 0 2.254314 0 0 -0.563796 0 2.245486 0 0 -0.29896 -0.521204 0 2.260805 0 +O O38 1 0.55730281 0.08451507 0.66694313 1 0 -0.734623 0 2.053659 0 0 -0.707226 0 2.274894 0 0 -0.737905 0 2.256986 0 0 -0.547422 -0.684361 0 2.28512 0 +O O39 1 0.91354142 0.44468693 0.83330785 1 0 -0.735288 0 2.054563 0 0 -0.707919 0 2.274547 0 0 -0.73862 0 2.256549 0 0 -0.548523 -0.685096 0 2.284892 0 +O O40 1 0.44469849 0.91353457 0.33331505 1 0 -0.73534 0 2.054425 0 0 -0.707881 0 2.27458 0 0 -0.738542 0 2.256569 0 0 -0.548459 -0.685026 0 2.284921 0 +O O41 1 0.08450898 0.55730598 0.16693505 1 0 -0.734788 0 2.053728 0 0 -0.707366 0 2.274988 0 0 -0.73808 0 2.257086 0 0 -0.547468 -0.684533 0 2.285224 0 diff --git a/qmof_database/relaxed_structures/qmof-35c8474.cif b/qmof_database/relaxed_structures/qmof-35c8474.cif new file mode 100644 index 0000000000000000000000000000000000000000..344eb5cba4d6042717940ba0d2526ab0a13d1c55 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-35c8474.cif @@ -0,0 +1,152 @@ +# generated using pymatgen +data_HgPH12C6N3Cl2O +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.31800685 +_cell_length_b 7.30239771 +_cell_length_c 21.08890000 +_cell_angle_alpha 90.00000000 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 103.16196131 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural HgPH12C6N3Cl2O +_chemical_formula_sum 'Hg4 P4 H48 C24 N12 Cl8 O4' +_cell_volume 1097.36448735 +_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 +Hg Hg0 1 0.43550790 0.53159482 0.59545590 1 0 0.786329 0 2.044862 0 0 0.636529 0 2.536045 0 0 0.686689 0 2.497323 0 0.827962 0 0.512665 0.601817 0 2.562292 0 +Hg Hg1 1 0.56449223 0.96840816 0.09545543 1 0 0.786304 0 2.044822 0 0 0.636503 0 2.535984 0 0 0.686661 0 2.497266 0 0.827904 0 0.512672 0.60179 0 2.56223 0 +Hg Hg2 1 0.56449383 0.46840576 0.40454410 1 0 0.786278 0 2.044839 0 0 0.636475 0 2.536017 0 0 0.68663 0 2.497295 0 0.827978 0 0.512651 0.601761 0 2.562263 0 +Hg Hg3 1 0.43550741 0.03159524 0.90454410 1 0 0.786298 0 2.044833 0 0 0.636509 0 2.536018 0 0 0.686666 0 2.497295 0 0.827959 0 0.512662 0.601795 0 2.562265 0 +P P4 1 0.10444863 0.80854887 0.65142516 1 0 0.991787 0 4.256764 0 0 0.906048 0 4.690009 0 0 0.936189 0 4.679483 0 2.534255 0 0.223819 0.885006 0 4.697026 0 +P P5 1 0.89553396 0.69146114 0.15142611 1 0 0.991799 0 4.257139 0 0 0.906126 0 4.690379 0 0 0.936266 0 4.679855 0 2.533795 0 0.223898 0.885085 0 4.697396 0 +P P6 1 0.89554900 0.19145171 0.34857437 1 0 0.991707 0 4.256848 0 0 0.906002 0 4.690065 0 0 0.936142 0 4.679541 0 2.534252 0 0.223835 0.884959 0 4.697084 0 +P P7 1 0.10444846 0.30855069 0.84857484 1 0 0.991799 0 4.25657 0 0 0.906103 0 4.689796 0 0 0.936246 0 4.67927 0 2.534253 0 0.223832 0.885061 0 4.696817 0 +H H8 1 0.89003388 0.56520959 0.59193177 1 0 0.121765 0 0.952555 0 0 0.134636 0 1.015349 0 0 0.136256 0 1.015247 0 0.09284 0 0.102666 0.133431 0 1.01557 0 +H H9 1 0.10996593 0.93479199 0.09193130 1 0 0.121774 0 0.952573 0 0 0.134677 0 1.015371 0 0 0.136301 0 1.015259 0 0.092801 0 0.102695 0.133471 0 1.015592 0 +H H10 1 0.10996616 0.43478959 0.40806870 1 0 0.121768 0 0.952512 0 0 0.134642 0 1.015315 0 0 0.136265 0 1.015203 0 0.092835 0 0.102677 0.133437 0 1.015537 0 +H H11 1 0.89003612 0.06521000 0.90806823 1 0 0.121752 0 0.952561 0 0 0.134627 0 1.015341 0 0 0.136244 0 1.015249 0 0.092834 0 0.102679 0.133424 0 1.015561 0 +H H12 1 0.83108250 0.55693036 0.67430307 1 0 0.127337 0 0.942839 0 0 0.135343 0 1.012767 0 0 0.137728 0 1.012158 0 0.099663 0 0.110544 0.133588 0 1.013312 0 +H H13 1 0.16891626 0.94307263 0.17430212 1 0 0.127315 0 0.942872 0 0 0.135333 0 1.012805 0 0 0.13772 0 1.012197 0 0.099649 0 0.110544 0.133578 0 1.013348 0 +H H14 1 0.16891722 0.44306741 0.32569740 1 0 0.127345 0 0.942838 0 0 0.135348 0 1.012765 0 0 0.137732 0 1.012156 0 0.099681 0 0.110561 0.133593 0 1.013315 0 +H H15 1 0.83108306 0.05692937 0.82569693 1 0 0.127327 0 0.942857 0 0 0.135335 0 1.012775 0 0 0.13772 0 1.012166 0 0.099659 0 0.110546 0.133579 0 1.013318 0 +H H16 1 0.25080452 0.08237319 0.58935649 1 0 0.110049 0 0.9688 0 0 0.117695 0 1.039923 0 0 0.11963 0 1.039152 0 0.087632 0 0.098141 0.116305 0 1.040545 0 +H H17 1 0.74919431 0.41762921 0.08935696 1 0 0.11004 0 0.968825 0 0 0.117688 0 1.039953 0 0 0.119623 0 1.039181 0 0.087616 0 0.09813 0.116297 0 1.040575 0 +H H18 1 0.74919552 0.91762599 0.41064351 1 0 0.110041 0 0.968796 0 0 0.11769 0 1.03992 0 0 0.119625 0 1.039148 0 0.087547 0 0.098134 0.116299 0 1.040542 0 +H H19 1 0.25080670 0.58237419 0.91064304 1 0 0.110041 0 0.968787 0 0 0.117688 0 1.039913 0 0 0.11962 0 1.039145 0 0.087625 0 0.098139 0.116298 0 1.040536 0 +H H20 1 0.14356929 0.88793074 0.54004192 1 0 0.123031 0 0.977313 0 0 0.129705 0 1.049743 0 0 0.132273 0 1.04862 0 0.116468 0 0.101902 0.127753 0 1.05075 0 +H H21 1 0.85643019 0.61206943 0.04004192 1 0 0.12303 0 0.977381 0 0 0.12971 0 1.049808 0 0 0.132276 0 1.048689 0 0.116437 0 0.101904 0.127759 0 1.050813 0 +H H22 1 0.85643212 0.11206844 0.45995761 1 0 0.123051 0 0.977342 0 0 0.129725 0 1.049771 0 0 0.132291 0 1.048651 0 0.116476 0 0.101912 0.127772 0 1.050777 0 +H H23 1 0.14356953 0.38792834 0.95995761 1 0 0.123026 0 0.977321 0 0 0.129699 0 1.049759 0 0 0.132267 0 1.048635 0 0.116471 0 0.101894 0.127756 0 1.050758 0 +H H24 1 0.99213762 0.86036191 0.75573169 1 0 0.122138 0 0.946205 0 0 0.133884 0 1.009927 0 0 0.135866 0 1.009629 0 0.08724 0 0.115129 0.13239 0 1.010265 0 +H H25 1 0.00786018 0.63963686 0.25573074 1 0 0.122135 0 0.946254 0 0 0.133902 0 1.009963 0 0 0.13588 0 1.009673 0 0.087262 0 0.115124 0.132408 0 1.010301 0 +H H26 1 0.00786515 0.13963727 0.24426879 1 0 0.122124 0 0.946243 0 0 0.133894 0 1.009924 0 0 0.135871 0 1.009633 0 0.087259 0 0.115132 0.132399 0 1.010264 0 +H H27 1 0.99213745 0.36036373 0.74426784 1 0 0.122115 0 0.946228 0 0 0.133891 0 1.009919 0 0 0.135869 0 1.00963 0 0.087247 0 0.115122 0.132397 0 1.010258 0 +H H28 1 0.15458880 0.06524094 0.72798913 1 0 0.135732 0 0.950611 0 0 0.143197 0 1.016159 0 0 0.14591 0 1.014938 0 0.129869 0 0.108546 0.141244 0 1.017156 0 +H H29 1 0.84541044 0.43475724 0.22798771 1 0 0.135727 0 0.950605 0 0 0.143199 0 1.016167 0 0 0.145914 0 1.014946 0 0.129854 0 0.108542 0.141246 0 1.017164 0 +H H30 1 0.84541502 0.93475683 0.27201134 1 0 0.135696 0 0.950602 0 0 0.143148 0 1.01618 0 0 0.145859 0 1.014962 0 0.129886 0 0.108546 0.141194 0 1.017177 0 +H H31 1 0.15458719 0.56524334 0.77201134 1 0 0.135719 0 0.950615 0 0 0.143191 0 1.016191 0 0 0.145906 0 1.014968 0 0.129876 0 0.108555 0.141237 0 1.017189 0 +H H32 1 0.81507777 0.80670795 0.52549920 1 0 0.078255 0 0.925656 0 0 0.088961 0 0.995221 0 0 0.08912 0 0.995172 0 0.084321 0 0.113099 0.088745 0 0.995403 0 +H H33 1 0.18492067 0.69329363 0.02549825 1 0 0.078217 0 0.925635 0 0 0.088921 0 0.995201 0 0 0.089078 0 0.995154 0 0.084582 0 0.113078 0.088706 0 0.995382 0 +H H34 1 0.18492259 0.19329263 0.47450175 1 0 0.078244 0 0.925639 0 0 0.088956 0 0.995189 0 0 0.089115 0 0.995143 0 0.084478 0 0.113087 0.088741 0 0.995371 0 +H H35 1 0.81507833 0.30670696 0.97450128 1 0 0.078227 0 0.925663 0 0 0.088938 0 0.99522 0 0 0.089096 0 0.995172 0 0.084474 0 0.113084 0.088722 0 0.995402 0 +H H36 1 0.67047030 0.95490572 0.55595645 1 0 0.074574 0 0.916393 0 0 0.085578 0 0.983845 0 0 0.085951 0 0.983195 0 0.056286 0 0.112862 0.085264 0 0.984368 0 +H H37 1 0.32952845 0.54509727 0.05595550 1 0 0.074571 0 0.916399 0 0 0.085588 0 0.983829 0 0 0.085958 0 0.983185 0 0.056316 0 0.112871 0.085273 0 0.984349 0 +H H38 1 0.32953006 0.04509486 0.44404450 1 0 0.074553 0 0.916409 0 0 0.08556 0 0.983853 0 0 0.085927 0 0.983217 0 0.05641 0 0.112854 0.085246 0 0.984377 0 +H H39 1 0.67047086 0.45490473 0.94404402 1 0 0.074562 0 0.916399 0 0 0.085574 0 0.983838 0 0 0.085942 0 0.983199 0 0.056288 0 0.112864 0.08526 0 0.984361 0 +H H40 1 0.05261960 0.25368867 0.64482358 1 0 0.064036 0 0.932129 0 0 0.077426 0 1.001095 0 0 0.077519 0 1.000248 0 0.072886 0 0.108669 0.077283 0 1.001813 0 +H H41 1 0.94738300 0.24631232 0.14482405 1 0 0.064033 0 0.932152 0 0 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0.105736 0.077093 0 1.019447 0 +H H48 1 0.67669556 0.78282518 0.71913756 1 0 0.088131 0 0.921419 0 0 0.097859 0 0.989228 0 0 0.099126 0 0.987866 0 0.095402 0 0.111978 0.096856 0 0.990398 0 +H H49 1 0.32330151 0.71717640 0.21913708 1 0 0.088153 0 0.921413 0 0 0.097883 0 0.989219 0 0 0.099149 0 0.987859 0 0.095409 0 0.111969 0.096881 0 0.990389 0 +H H50 1 0.32330754 0.21717540 0.28086339 1 0 0.088155 0 0.921421 0 0 0.097869 0 0.989251 0 0 0.099112 0 0.987915 0 0.095416 0 0.112002 0.096869 0 0.990419 0 +H H51 1 0.67669612 0.28282419 0.78086292 1 0 0.08814 0 0.921406 0 0 0.097877 0 0.989207 0 0 0.099144 0 0.987845 0 0.095405 0 0.111965 0.096875 0 0.990379 0 +H H52 1 0.59063443 0.94055665 0.66898890 1 0 0.08289 0 0.929031 0 0 0.090743 0 1.001475 0 0 0.091658 0 1.000309 0 0.108967 0 0.111737 0.090029 0 1.002424 0 +H H53 1 0.40936674 0.55944493 0.16898937 1 0 0.082903 0 0.929031 0 0 0.090755 0 1.001486 0 0 0.091671 0 1.000315 0 0.109026 0 0.111737 0.09004 0 1.002437 0 +H H54 1 0.40936866 0.05944393 0.33101157 1 0 0.08289 0 0.928974 0 0 0.09074 0 1.001428 0 0 0.091652 0 1.000258 0 0.108993 0 0.111743 0.090027 0 1.002379 0 +H H55 1 0.59063194 0.44055425 0.83101110 1 0 0.082885 0 0.929049 0 0 0.090738 0 1.001509 0 0 0.091651 0 1.000335 0 0.109012 0 0.111737 0.090023 0 1.002462 0 +C C56 1 0.87761287 0.65116337 0.63387754 1 0 -0.302073 0 3.608252 0 0 -0.339987 0 3.853717 0 0 -0.343414 0 3.865177 0 -0.247019 0 -0.088018 -0.337549 0 3.846027 0 +C C57 1 0.12238589 0.84883962 0.13387706 1 0 -0.302055 0 3.608136 0 0 -0.340061 0 3.853674 0 0 -0.343491 0 3.865142 0 -0.246562 0 -0.088079 -0.337623 0 3.845984 0 +C C58 1 0.12238854 0.34883581 0.36612294 1 0 -0.302024 0 3.608179 0 0 -0.339956 0 3.853658 0 0 -0.343381 0 3.865124 0 -0.247012 0 -0.088037 -0.337525 0 3.845978 0 +C C59 1 0.87761343 0.15116237 0.86612246 1 0 -0.302052 0 3.60824 0 0 -0.339954 0 3.853683 0 0 -0.343382 0 3.865143 0 -0.247017 0 -0.088025 -0.337515 0 3.845992 0 +C C60 1 0.12659316 0.96647864 0.58325897 1 0 -0.297992 0 3.645419 0 0 -0.330146 0 3.884353 0 0 -0.333767 0 3.894792 0 -0.253265 0 -0.085506 -0.327539 0 3.877252 0 +C C61 1 0.87340601 0.53352013 0.08325849 1 0 -0.298092 0 3.645459 0 0 -0.330244 0 3.884328 0 0 -0.333864 0 3.89477 0 -0.253317 0 -0.085564 -0.327634 0 3.877218 0 +C C62 1 0.87340793 0.03351913 0.41674151 1 0 -0.298035 0 3.645365 0 0 -0.330209 0 3.884317 0 0 -0.33383 0 3.894756 0 -0.253238 0 -0.085546 -0.327599 0 3.87721 0 +C C63 1 0.12659267 0.46647905 0.91674103 1 0 -0.29794 0 3.645374 0 0 -0.330109 0 3.884318 0 0 -0.333729 0 3.894755 0 -0.253252 0 -0.085481 -0.327512 0 3.877213 0 +C C64 1 0.03569443 0.95084978 0.71424256 1 0 -0.291095 0 3.620592 0 0 -0.324574 0 3.86721 0 0 -0.327987 0 3.876084 0 -0.272092 0 -0.078355 -0.322131 0 3.861143 0 +C C65 1 0.96430473 0.54914898 0.21424162 1 0 -0.291154 0 3.620498 0 0 -0.324716 0 3.867196 0 0 -0.328133 0 3.876084 0 -0.271768 0 -0.078418 -0.32227 0 3.861125 0 +C C66 1 0.96431075 0.04914799 0.28575838 1 0 -0.291024 0 3.620492 0 0 -0.324535 0 3.867103 0 0 -0.327943 0 3.875982 0 -0.271968 0 -0.078379 -0.322092 0 3.861034 0 +C C67 1 0.03569258 0.45085020 0.78575791 1 0 -0.291036 0 3.620576 0 0 -0.324612 0 3.867281 0 0 -0.328029 0 3.876168 0 -0.272083 0 -0.078372 -0.322167 0 3.861213 0 +C C68 1 0.78926655 0.89074346 0.56631403 1 0 0.05821 0 3.642228 0 0 -0.010652 0 3.901454 0 0 -0.002315 0 3.912931 0 0.579802 0 0.013714 -0.016303 0 3.893453 0 +C C69 1 0.21073253 0.60926094 0.06631403 1 0 0.058286 0 3.642155 0 0 -0.010578 0 3.901377 0 0 -0.002231 0 3.912833 0 0.579468 0 0.013744 -0.016226 0 3.89337 0 +C C70 1 0.21073518 0.10925713 0.43368644 1 0 0.058188 0 3.642239 0 0 -0.010669 0 3.901466 0 0 -0.002321 0 3.912913 0 0.579467 0 0.013717 -0.016322 0 3.893467 0 +C C71 1 0.78926574 0.39074246 0.93368644 1 0 0.058257 0 3.642218 0 0 -0.010621 0 3.901483 0 0 -0.002275 0 3.912935 0 0.579614 0 0.013704 -0.016274 0 3.893483 0 +C C72 1 0.92461923 0.14527395 0.63506679 1 0 0.065588 0 3.656307 0 0 -0.004127 0 3.922902 0 0 0.004419 0 3.932351 0 0.543598 0 0.015463 -0.009983 0 3.916301 0 +C C73 1 0.07538032 0.35472564 0.13506631 1 0 0.065539 0 3.656293 0 0 -0.004261 0 3.922986 0 0 0.004282 0 3.93244 0 0.544013 0 0.015433 -0.010115 0 3.916379 0 +C C74 1 0.07538355 0.85472523 0.36493369 1 0 0.065475 0 3.656373 0 0 -0.004253 0 3.922928 0 0 0.004281 0 3.932398 0 0.544007 0 0.015455 -0.010109 0 3.916323 0 +C C75 1 0.92461699 0.64527354 0.86493321 1 0 0.065509 0 3.656438 0 0 -0.004227 0 3.923022 0 0 0.00431 0 3.932483 0 0.544012 0 0.015454 -0.010084 0 3.91642 0 +C C76 1 0.71022986 0.87706100 0.67816529 1 0 0.061675 0 3.614827 0 0 -0.008738 0 3.87918 0 0 -0.00042 0 3.888696 0 0.543197 0 0.013569 -0.014395 0 3.872519 0 +C C77 1 0.28976963 0.62293917 0.17816482 1 0 0.061566 0 3.614926 0 0 -0.008862 0 3.879273 0 0 -0.000542 0 3.88879 0 0.543159 0 0.013543 -0.014528 0 3.872632 0 +C C78 1 0.28977292 0.12293818 0.32183518 1 0 0.061646 0 3.614779 0 0 -0.008819 0 3.879198 0 0 -0.000476 0 3.888707 0 0.543143 0 0.013522 -0.014472 0 3.872517 0 +C C79 1 0.71022800 0.37706141 0.82183471 1 0 0.061636 0 3.614829 0 0 -0.008831 0 3.879239 0 0 -0.000505 0 3.888747 0 0.543149 0 0.013535 -0.014487 0 3.872572 0 +N N80 1 0.73445542 0.76223751 0.62138898 1 0 -0.205113 0 3.218992 0 0 -0.107722 0 3.450733 0 0 -0.128964 0 3.475546 0 -0.941916 0 -0.315593 -0.092885 0 3.43323 0 +N N81 1 0.26554029 0.73776407 0.12138945 1 0 -0.205145 0 3.219071 0 0 -0.107749 0 3.450823 0 0 -0.128994 0 3.47564 0 -0.941886 0 -0.315617 -0.092909 0 3.433318 0 +N N82 1 0.26554494 0.23776307 0.37861102 1 0 -0.205101 0 3.219014 0 0 -0.107702 0 3.450741 0 0 -0.128945 0 3.475552 0 -0.941888 0 -0.315581 -0.092863 0 3.433242 0 +N N83 1 0.73445598 0.26223651 0.87861102 1 0 -0.205067 0 3.218908 0 0 -0.107685 0 3.450689 0 0 -0.128927 0 3.475502 0 -0.941903 0 -0.315547 -0.092846 0 3.433185 0 +N N84 1 0.95525155 0.04040044 0.57808468 1 0 -0.20834 0 3.192664 0 0 -0.139165 0 3.448763 0 0 -0.154355 0 3.467956 0 -0.983101 0 -0.333711 -0.128191 0 3.434983 0 +N N85 1 0.04474864 0.45960196 0.07808563 1 0 -0.208241 0 3.192662 0 0 -0.139042 0 3.448767 0 0 -0.154232 0 3.467962 0 -0.983052 0 -0.333667 -0.128068 0 3.434985 0 +N N86 1 0.04475186 0.95960155 0.42191485 1 0 -0.208219 0 3.192707 0 0 -0.139041 0 3.448803 0 0 -0.154228 0 3.467999 0 -0.983092 0 -0.33368 -0.128068 0 3.435023 0 +N N87 1 0.95524899 0.54039862 0.92191437 1 0 -0.208381 0 3.19278 0 0 -0.139201 0 3.448889 0 0 -0.15439 0 3.468082 0 -0.983036 0 -0.333713 -0.128227 0 3.435112 0 +N N88 1 0.87582780 0.02621732 0.69175870 1 0 -0.21858 0 3.186586 0 0 -0.153459 0 3.45268 0 0 -0.168546 0 3.471145 0 -1.011117 0 -0.334227 -0.142491 0 3.439308 0 +N N89 1 0.12417448 0.47378227 0.19175870 1 0 -0.218545 0 3.186552 0 0 -0.153358 0 3.45264 0 0 -0.16844 0 3.471097 0 -1.011549 0 -0.334202 -0.14239 0 3.439268 0 +N N90 1 0.12417634 0.97378186 0.30824178 1 0 -0.218606 0 3.186583 0 0 -0.153382 0 3.452578 0 0 -0.168466 0 3.471038 0 -1.011584 0 -0.334228 -0.142409 0 3.4392 0 +N N91 1 0.87582588 0.52621832 0.80824130 1 0 -0.218578 0 3.186626 0 0 -0.153369 0 3.452669 0 0 -0.16845 0 3.47113 0 -1.011573 0 -0.334199 -0.1424 0 3.439298 0 +Cl Cl92 1 0.31360475 0.63640786 0.49876760 1 0 -0.476103 0 1.047986 0 0 -0.414024 0 1.344038 0 0 -0.431911 0 1.32275 0 -0.507753 0 -0.248756 -0.401897 0 1.358677 0 +Cl Cl93 1 0.68639538 0.86359513 0.99876760 1 0 -0.476063 0 1.047999 0 0 -0.413993 0 1.344057 0 0 -0.431876 0 1.322771 0 -0.507739 0 -0.248738 -0.401867 0 1.358696 0 +Cl Cl94 1 0.68639698 0.36359272 0.50123288 1 0 -0.476088 0 1.047996 0 0 -0.414004 0 1.344041 0 0 -0.43189 0 1.322755 0 -0.507753 0 -0.248741 -0.401877 0 1.358679 0 +Cl Cl95 1 0.31360426 0.13640827 0.00123240 1 0 -0.476088 0 1.047993 0 0 -0.414005 0 1.344036 0 0 -0.43189 0 1.322749 0 -0.507742 0 -0.248745 -0.401878 0 1.358675 0 +Cl Cl96 1 0.46589164 0.30270727 0.67413711 1 0 -0.44739 0 0.971276 0 0 -0.378648 0 1.236607 0 0 -0.395834 0 1.218735 0 -0.504088 0 -0.23707 -0.367385 0 1.249215 0 +Cl Cl97 1 0.53410824 0.19729372 0.17413758 1 0 -0.447372 0 0.971252 0 0 -0.378636 0 1.236592 0 0 -0.395821 0 1.21872 0 -0.504006 0 -0.237063 -0.367375 0 1.2492 0 +Cl Cl98 1 0.53410977 0.69729190 0.32586289 1 0 -0.447389 0 0.971259 0 0 -0.378638 0 1.236577 0 0 -0.395815 0 1.218697 0 -0.504083 0 -0.237074 -0.367375 0 1.249187 0 +Cl Cl99 1 0.46589108 0.80270827 0.82586289 1 0 -0.447392 0 0.971271 0 0 -0.378648 0 1.2366 0 0 -0.395832 0 1.218728 0 -0.504085 0 -0.237076 -0.367385 0 1.24921 0 +O O100 1 0.26275789 0.71372520 0.66600724 1 0 -0.714553 0 1.950546 0 0 -0.643758 0 2.211189 0 0 -0.668611 0 2.197096 0 -1.414395 0 -0.358989 -0.626026 0 2.220218 0 +O O101 1 0.73724892 0.78626513 0.16600676 1 0 -0.714468 0 1.951307 0 0 -0.643672 0 2.211917 0 0 -0.668525 0 2.197837 0 -1.414662 0 -0.358948 -0.625943 0 2.220946 0 +O O102 1 0.73724761 0.28627398 0.33399229 1 0 -0.714473 0 1.950744 0 0 -0.643693 0 2.211377 0 0 -0.668546 0 2.197285 0 -1.414413 0 -0.358975 -0.625964 0 2.220404 0 +O O103 1 0.26275740 0.21372561 0.83399182 1 0 -0.714573 0 1.950373 0 0 -0.643791 0 2.211004 0 0 -0.668648 0 2.196918 0 -1.414385 0 -0.35902 -0.626061 0 2.220033 0 diff --git a/qmof_database/relaxed_structures/qmof-362bef5.cif b/qmof_database/relaxed_structures/qmof-362bef5.cif new file mode 100644 index 0000000000000000000000000000000000000000..e9fe994c7d39ae258a65bc22a0f2377c04b90ed8 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-362bef5.cif @@ -0,0 +1,89 @@ +# generated using pymatgen +data_CuSiH16C24(N2F5)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.09568280 +_cell_length_b 13.55387340 +_cell_length_c 13.55383674 +_cell_angle_alpha 89.62194300 +_cell_angle_beta 85.92375675 +_cell_angle_gamma 85.92512887 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuSiH16C24(N2F5)2 +_chemical_formula_sum 'Cu1 Si1 H16 C24 N4 F10' +_cell_volume 1479.71936699 +_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 +Cu Cu0 1 0.49999229 0.49999753 0.49999802 1 1.110905 0.565929 0.784539 0.685908 0.729817 2.29195 0.563 +Si Si1 1 0.99998928 0.49999647 0.50000012 1 3.180166 -0.000175 0.245281 1.729192 -0.00032 3.937172 0.0 +H H2 1 0.26191483 0.49999055 0.34343553 1 0.220028 0.002198 0.121719 0.110861 0.001055 1.042039 0.002 +H H3 1 0.26833092 0.49986168 0.16214314 1 0.131749 0.001003 0.110567 0.124905 0.000538 1.014261 0.001 +H H4 1 0.80486832 0.50003470 0.15752833 1 0.112735 0.001147 0.113533 0.12501 0.000617 0.991241 0.001 +H H5 1 0.77623836 0.49997787 0.34044342 1 0.193854 0.00227 0.122532 0.111979 0.001077 1.036776 0.002 +H H6 1 0.19512022 0.49997885 0.84247409 1 0.112593 0.001147 0.113527 0.125144 0.000617 0.991133 0.001 +H H7 1 0.73165383 0.50013191 0.83785069 1 0.131596 0.001003 0.110546 0.124847 0.000538 1.014396 0.001 +H H8 1 0.73806744 0.49999268 0.65655698 1 0.220096 0.002198 0.12177 0.110918 0.001055 1.042006 0.002 +H H9 1 0.22374042 0.50001349 0.65956100 1 0.193721 0.00227 0.122511 0.111902 0.001077 1.036862 0.002 +H H10 1 0.26191576 0.34343233 0.49999953 1 0.220238 0.002198 0.121737 0.110882 0.001054 1.041951 0.002 +H H11 1 0.26833446 0.16213961 0.49986064 1 0.131738 0.001003 0.110566 0.124927 0.000538 1.014223 0.001 +H H12 1 0.80486178 0.15752918 0.50003398 1 0.11282 0.001147 0.113551 0.12508 0.000617 0.991172 0.001 +H H13 1 0.77624302 0.34044166 0.49997952 1 0.193802 0.00227 0.122531 0.111949 0.001078 1.036768 0.002 +H H14 1 0.19512867 0.84246809 0.49997141 1 0.112723 0.001147 0.113528 0.125098 0.000617 0.991226 0.001 +H H15 1 0.73166262 0.83785472 0.50012826 1 0.131885 0.001003 0.110526 0.124802 0.000538 1.014363 0.001 +H H16 1 0.73807626 0.65656273 0.49999178 1 0.220025 0.002197 0.121807 0.110974 0.001054 1.042032 0.002 +H H17 1 0.22374872 0.65955562 0.50001769 1 0.193654 0.002271 0.122523 0.111931 0.001078 1.036785 0.002 +C C18 1 0.37988256 0.50000245 0.29947879 1 0.430501 -0.000854 0.053273 0.09918 -0.001333 3.899562 -0.001 +C C19 1 0.38480392 0.49993312 0.19694228 1 -0.045306 0.006293 -0.078696 -0.153204 0.004229 3.914187 0.005 +C C20 1 0.53882091 0.49998560 0.14165985 1 0.014942 -0.003409 -0.000124 0.06303 -0.00381 4.061178 -0.002 +C C21 1 0.68174451 0.50001664 0.19518361 1 -0.066161 0.006407 -0.078808 -0.154904 0.004217 3.91629 0.005 +C C22 1 0.66701568 0.50000035 0.29786254 1 0.49986 -0.00092 0.054993 0.102438 -0.001224 3.896546 0.0 +C C23 1 0.55796491 0.49998179 0.03407076 1 0.463033 -0.001054 0.096708 0.112853 -0.001215 4.012121 0.0 +C C24 1 0.44202666 0.50002732 0.96592640 1 0.561709 -0.00103 0.096803 0.11306 -0.001212 4.012071 0.0 +C C25 1 0.31824552 0.49998433 0.80481882 1 -0.066223 0.006408 -0.078822 -0.15521 0.004217 3.91627 0.005 +C C26 1 0.46116641 0.50001760 0.85833751 1 0.014841 -0.003408 -4.5e-05 0.06314 -0.003809 4.061122 -0.002 +C C27 1 0.61518145 0.50006564 0.80305445 1 -0.044732 0.006293 -0.078711 -0.153136 0.00423 3.914171 0.005 +C C28 1 0.62009981 0.49999040 0.70051440 1 0.430391 -0.000855 0.053219 0.09904 -0.001334 3.899734 -0.001 +C C29 1 0.33296800 0.49999175 0.70213577 1 0.499746 -0.00092 0.054955 0.102591 -0.001225 3.896374 0.0 +C C30 1 0.37988465 0.29947386 0.50000514 1 0.43015 -0.000855 0.053263 0.099152 -0.001333 3.899679 -0.001 +C C31 1 0.38480733 0.19694246 0.49993164 1 -0.045365 0.006292 -0.078659 -0.153209 0.004228 3.914324 0.005 +C C32 1 0.53882170 0.14165963 0.49998491 1 0.015049 -0.00341 -0.000113 0.06306 -0.003811 4.060956 -0.002 +C C33 1 0.68173798 0.19518648 0.50002003 1 -0.066364 0.006407 -0.078859 -0.155059 0.004217 3.916337 0.005 +C C34 1 0.66701293 0.29786100 0.50000427 1 0.499877 -0.000921 0.055015 0.102557 -0.001225 3.89651 0.0 +C C35 1 0.55796692 0.03407054 0.49997974 1 0.463469 -0.001051 0.0967 0.11297 -0.001211 4.011773 0.0 +C C36 1 0.44202872 0.96592526 0.50001438 1 0.561409 -0.001035 0.096676 0.112786 -0.001217 4.012041 0.0 +C C37 1 0.31825099 0.80481302 0.49998172 1 -0.066149 0.006408 -0.078813 -0.155146 0.004218 3.916395 0.005 +C C38 1 0.46117401 0.85833543 0.50001290 1 0.014846 -0.003409 -0.000146 0.063067 -0.00381 4.061092 -0.002 +C C39 1 0.61518912 0.80305704 0.50006021 1 -0.045188 0.006293 -0.078649 -0.153013 0.004229 3.91411 0.005 +C C40 1 0.62011151 0.70051750 0.49998824 1 0.430376 -0.000855 0.053159 0.099018 -0.001334 3.899604 -0.001 +C C41 1 0.33297783 0.70213407 0.49999226 1 0.499854 -0.000922 0.054997 0.102671 -0.001226 3.896541 0.0 +N N42 1 0.51821559 0.50004357 0.34930458 1 -1.206576 0.096023 -0.334847 -0.215128 0.064135 3.57627 0.085 +N N43 1 0.48176668 0.49995001 0.65069304 1 -1.206428 0.09602 -0.334786 -0.215063 0.064133 3.576261 0.085 +N N44 1 0.51821721 0.34930440 0.50004507 1 -1.206346 0.096023 -0.334884 -0.215202 0.064135 3.576105 0.085 +N N45 1 0.48177216 0.65069214 0.49994856 1 -1.206401 0.096017 -0.334783 -0.215217 0.064131 3.576209 0.085 +F F46 1 0.21451560 0.50070999 0.50071959 1 -0.841447 -0.001669 -0.204462 -0.535555 -0.001811 1.329626 -0.001 +F F47 1 0.78546071 0.49928138 0.49928272 1 -0.841603 -0.001668 -0.204352 -0.535452 -0.001811 1.329735 -0.001 +F F48 1 0.99999615 0.58956425 0.41044281 1 -0.831157 0.00017 -0.258427 -0.551117 0.000166 1.053738 0.0 +F F49 1 0.99997508 0.41042794 0.58955552 1 -0.831205 0.00017 -0.258398 -0.551113 0.000166 1.053808 0.0 +F F50 1 0.02234075 0.41057409 0.41056491 1 -0.831072 0.00017 -0.258365 -0.551291 0.000166 1.053622 0.0 +F F51 1 0.97763787 0.58941875 0.58943582 1 -0.831016 0.00017 -0.258429 -0.551365 0.000166 1.053575 0.0 +F F52 1 0.71953246 0.49988291 0.99703722 1 -0.618909 0.000113 -0.077745 -0.111887 8.2e-05 1.393116 0.0 +F F53 1 0.28045973 0.50013138 0.00296136 1 -0.618852 0.000114 -0.077778 -0.111961 8.2e-05 1.393269 0.0 +F F54 1 0.71953330 0.99703903 0.49989449 1 -0.618892 0.000114 -0.0777 -0.111872 8.2e-05 1.392988 0.0 +F F55 1 0.28046348 0.00295751 0.50010105 1 -0.618987 0.000113 -0.077652 -0.111816 8.2e-05 1.393154 0.0 diff --git a/qmof_database/relaxed_structures/qmof-363ec40.cif b/qmof_database/relaxed_structures/qmof-363ec40.cif new file mode 100644 index 0000000000000000000000000000000000000000..ff7710836c22db7d3b5fe856f2e538c14fd403ef --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-363ec40.cif @@ -0,0 +1,130 @@ +# generated using pymatgen +data_Zn2CoH32C32(NO5)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.87004900 +_cell_length_b 10.06744067 +_cell_length_c 13.31084492 +_cell_angle_alpha 84.10389126 +_cell_angle_beta 79.67665928 +_cell_angle_gamma 78.72659028 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn2CoH32C32(NO5)4 +_chemical_formula_sum 'Zn2 Co1 H32 C32 N4 O20' +_cell_volume 886.06132711 +_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_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 +Zn Zn0 1 0.66923709 0.53118976 0.61438517 1 0.921803 -8e-06 2.240606 0.0 0.969423 -5e-06 2.181718 0.0 0.696396 0.888467 -9e-06 2.280906 0.0 +Zn Zn1 1 0.33076307 0.46880748 0.38561571 1 0.921879 -8e-06 2.240627 0.0 0.969495 -5e-06 2.181738 0.0 0.696432 0.888542 -9e-06 2.28093 0.0 +Co Co2 1 0.50000644 0.50000153 0.99999869 1 0.940826 -1.010024 2.559573 -0.953 1.041319 -1.005019 2.459079 -0.954 0.563957 0.871793 -1.014174 2.629486 -0.952 +H H3 1 0.94339000 0.54686509 0.72758891 1 0.400858 2e-06 0.93474 0.0 0.413026 3e-06 0.917214 0.0 0.288803 0.392302 -1e-06 0.947022 0.0 +H H4 1 0.05661558 0.45313311 0.27240898 1 0.400839 2e-06 0.934767 0.0 0.413007 3e-06 0.91724 0.0 0.288789 0.39228 -1e-06 0.947052 0.0 +H H5 1 0.72225112 0.62560391 0.77302512 1 0.404739 7e-06 0.927301 0.0 0.416108 5.4e-05 0.910885 0.0 0.289641 0.396703 -6.3e-05 0.938865 0.0 +H H6 1 0.27775093 0.37439630 0.22697296 1 0.404632 7e-06 0.927449 0.0 0.415999 5.4e-05 0.911033 0.0 0.289598 0.396594 -6.3e-05 0.939012 0.0 +H H7 1 0.56559389 0.72764735 0.91772674 1 0.376758 0.000309 0.97957 0.0 0.389487 0.000349 0.961532 0.0 0.285495 0.367826 0.000267 0.992254 0.0 +H H8 1 0.43441958 0.27235515 0.08227277 1 0.376583 0.000309 0.979804 0.0 0.389312 0.00035 0.961766 0.0 0.285427 0.367648 0.000267 0.992491 0.0 +H H9 1 0.42118570 0.68990456 0.84016886 1 0.399666 -0.0004 0.8779 0.0 0.40932 -0.000221 0.867439 0.0 0.321974 0.392824 -0.000531 0.885347 -0.001 +H H10 1 0.57882446 0.31010009 0.15983381 1 0.399729 -0.0004 0.877769 0.0 0.40938 -0.000221 0.867311 0.0 0.321975 0.392883 -0.000531 0.885217 -0.001 +H H11 1 0.15057944 0.64656472 0.04892374 1 0.416388 -0.000281 0.906456 0.0 0.42743 -0.000306 0.890551 -0.001 0.311529 0.408797 -0.000212 0.917362 0.0 +H H12 1 0.84942943 0.35343762 0.95107407 1 0.416405 -0.000281 0.906443 0.0 0.427447 -0.000305 0.890536 -0.001 0.311554 0.408813 -0.000212 0.91735 0.0 +H H13 1 0.14514387 0.55682953 0.95681077 1 0.414482 -0.000511 0.861088 -0.001 0.423977 -0.000568 0.851429 -0.001 0.33082 0.407728 -0.000334 0.867866 0.0 +H H14 1 0.85486578 0.44316581 0.04318998 1 0.414541 -0.000511 0.860882 -0.001 0.424008 -0.000568 0.851271 -0.001 0.330848 0.407789 -0.000334 0.867653 0.0 +H H15 1 0.12739432 0.96803755 0.75562416 1 0.293629 -2.4e-05 0.903795 0.0 0.299151 -1.4e-05 0.901094 0.0 0.331266 0.28979 -3.5e-05 0.905581 0.0 +H H16 1 0.87260358 0.03195891 0.24438234 1 0.293672 -2.4e-05 0.903862 0.0 0.299192 -1.4e-05 0.901163 0.0 0.331251 0.289836 -3.5e-05 0.905645 0.0 +H H17 1 0.56719460 0.01149107 0.56867395 1 0.110665 1.7e-05 1.043715 0.0 0.114014 8e-06 1.040951 0.0 0.103328 0.108067 3.2e-05 1.046073 0.0 +H H18 1 0.43280219 0.98850709 0.43132572 1 0.110626 1.7e-05 1.043783 0.0 0.113976 8e-06 1.041007 0.0 0.103305 0.108024 3.2e-05 1.046143 0.0 +H H19 1 0.61896427 0.88128871 0.73316991 1 0.106503 -0.000257 1.023825 0.0 0.110229 -0.000181 1.020991 0.0 0.098728 0.103803 -0.000349 1.025777 0.0 +H H20 1 0.38103888 0.11871368 0.26683081 1 0.106454 -0.000257 1.023848 0.0 0.110183 -0.000181 1.02101 0.0 0.098698 0.103748 -0.000349 1.0258 0.0 +H H21 1 0.54485942 0.00598961 0.89427576 1 0.113647 -1.6e-05 1.03204 0.0 0.117261 -1.3e-05 1.029328 0.0 0.101892 0.110783 1e-06 1.034554 0.0 +H H22 1 0.45514150 0.99401469 0.10572275 1 0.113626 -1.6e-05 1.032002 0.0 0.11724 -1.3e-05 1.02929 0.0 0.1019 0.110761 1e-06 1.034514 0.0 +H H23 1 0.82212170 0.31669713 0.75380041 1 0.111019 3e-05 1.041259 0.0 0.115293 2.4e-05 1.036879 0.0 0.124428 0.107732 4.2e-05 1.04473 0.0 +H H24 1 0.17789412 0.68330354 0.24620280 1 0.111069 3e-05 1.041228 0.0 0.115361 2.4e-05 1.036825 0.0 0.124465 0.107781 4.2e-05 1.044691 0.0 +H H25 1 0.18168939 0.99186237 0.57763119 1 0.127503 7e-06 1.008745 0.0 0.130924 4e-06 1.005944 0.0 0.11362 0.125018 1.4e-05 1.010804 0.0 +H H26 1 0.81830512 0.00813257 0.42236609 1 0.127416 7e-06 1.008795 0.0 0.130838 4e-06 1.005992 0.0 0.113557 0.124929 1.4e-05 1.010854 0.0 +H H27 1 0.10409929 0.13458906 0.41957139 1 0.116173 1.2e-05 1.009025 0.0 0.118411 8e-06 1.009179 0.0 0.109991 0.114653 1.9e-05 1.008894 0.0 +H H28 1 0.89587864 0.86540789 0.58043059 1 0.116118 1.2e-05 1.009088 0.0 0.118352 9e-06 1.009247 0.0 0.109955 0.1146 1.9e-05 1.00896 0.0 +H H29 1 0.87462515 0.36086515 0.43707216 1 0.112778 0.0 0.987033 0.0 0.115646 -0.0 0.984689 0.0 0.125017 0.110509 2e-06 0.988943 0.0 +H H30 1 0.12536292 0.63913299 0.56293002 1 0.112712 0.0 0.987114 0.0 0.115579 -0.0 0.984771 0.0 0.124998 0.110491 2e-06 0.988963 0.0 +H H31 1 0.19260669 0.93458582 0.93133538 1 0.120383 -2.8e-05 0.996795 0.0 0.122638 -1.7e-05 0.995613 0.0 0.105543 0.118452 -2.8e-05 0.998262 0.0 +H H32 1 0.80737529 0.06541335 0.06866890 1 0.120332 -2.8e-05 0.996886 0.0 0.122588 -1.7e-05 0.995704 0.0 0.105519 0.118395 -2.8e-05 0.998357 0.0 +H H33 1 0.94995318 0.89550021 0.93678062 1 0.13063 -2.2e-05 0.978807 0.0 0.133882 -2.1e-05 0.976247 0.0 0.107395 0.128265 -5e-06 0.980651 0.0 +H H34 1 0.05002350 0.10450705 0.06322338 1 0.130594 -2.2e-05 0.978848 0.0 0.133849 -2.1e-05 0.976285 0.0 0.10735 0.128229 -5e-06 0.980687 0.0 +C C35 1 0.41422112 0.27422952 0.72394863 1 -0.050059 0.000834 3.859704 0.0 -0.04885 0.000538 3.875088 0.0 0.002982 -0.051461 0.001306 3.850045 0.001 +C C36 1 0.58577496 0.72577179 0.27605303 1 -0.05002 0.000834 3.85981 0.0 -0.048806 0.000549 3.875189 0.0 0.002993 -0.051424 0.001306 3.850148 0.001 +C C37 1 0.46123571 0.20377056 0.63389435 1 -0.074008 -9.7e-05 3.965036 0.0 -0.082485 -0.000116 3.988284 0.0 -0.019828 -0.0686 -0.000107 3.94979 0.0 +C C38 1 0.53876238 0.79622870 0.36610655 1 -0.073934 -9.7e-05 3.965157 0.0 -0.082416 -0.000116 3.988401 0.0 -0.01979 -0.068532 -0.000107 3.949912 0.0 +C C39 1 0.53600017 0.06359700 0.63900255 1 -0.087254 0.000921 3.986991 0.001 -0.08498 0.000577 4.005338 0.0 -0.086043 -0.088911 0.001572 3.975034 0.001 +C C40 1 0.46400463 0.93640044 0.36100079 1 -0.087183 0.000921 3.986933 0.001 -0.084927 0.000572 4.005339 0.0 -0.085985 -0.088837 0.001572 3.974968 0.001 +C C41 1 0.56314444 0.99049028 0.73143558 1 -0.108214 -0.000286 4.046095 0.0 -0.110894 -0.000258 4.063882 0.0 -0.104752 -0.106585 -0.000337 4.034287 0.0 +C C42 1 0.43685323 0.00951111 0.26856739 1 -0.108197 -0.000286 4.045906 0.0 -0.110879 -0.000256 4.063684 0.0 -0.104783 -0.106563 -0.000337 4.034089 0.0 +C C43 1 0.52061810 0.05918635 0.82069082 1 -0.104678 0.000785 4.004832 0.001 -0.103003 0.000458 4.023399 0.0 -0.092006 -0.105821 0.001574 3.992774 0.001 +C C44 1 0.47938187 0.94081707 0.17931091 1 -0.104584 0.000784 4.004713 0.001 -0.102907 0.000457 4.023275 0.0 -0.091993 -0.105729 0.001574 3.992652 0.001 +C C45 1 0.44965817 0.19951465 0.81702187 1 -0.070113 0.00103 3.966016 0.0 -0.07842 0.000552 3.98584 0.0 -0.018991 -0.064726 0.001485 3.953358 0.001 +C C46 1 0.55034758 0.80048875 0.18297768 1 -0.070291 0.00103 3.966074 0.0 -0.078598 0.000551 3.985896 0.0 -0.018998 -0.064902 0.001485 3.953411 0.001 +C C47 1 0.31100329 0.42276570 0.72750477 1 0.640496 2.9e-05 4.186367 0.0 0.677304 5e-06 4.173656 0.0 0.216959 0.61537 8.9e-05 4.194349 0.0 +C C48 1 0.68899986 0.57723670 0.27249595 1 0.640425 2.9e-05 4.186405 0.0 0.677233 4e-06 4.173692 0.0 0.216857 0.615306 8.9e-05 4.194376 0.0 +C C49 1 0.43260833 0.26665320 0.91385570 1 0.606217 0.004647 4.156282 0.003 0.646965 0.003136 4.147248 0.002 0.214632 0.576674 0.006704 4.162848 0.004 +C C50 1 0.56739523 0.73335215 0.08614238 1 0.606443 0.004647 4.156051 0.003 0.647191 0.003138 4.147019 0.002 0.214713 0.5769 0.006704 4.162618 0.004 +C C51 1 0.43669347 0.27038617 0.52928008 1 0.576445 5e-06 4.240303 0.0 0.609844 1e-05 4.23532 0.0 0.193146 0.553911 7e-06 4.242916 0.0 +C C52 1 0.56330292 0.72961293 0.47071802 1 0.576466 5e-06 4.240175 0.0 0.609865 8e-06 4.23519 0.0 0.193153 0.553941 7e-06 4.242776 0.0 +C C53 1 0.88448581 0.27185797 0.68175828 1 0.005341 6e-06 3.918079 0.0 0.010875 -1e-06 3.933911 0.0 0.044704 0.001748 1.7e-05 3.907712 0.0 +C C54 1 0.11551964 0.72814645 0.31824120 1 0.005237 6e-06 3.91816 0.0 0.010761 1e-06 3.933973 0.0 0.044675 0.001646 1.7e-05 3.907779 0.0 +C C55 1 0.00226388 0.14193689 0.67889413 1 0.212737 1.2e-05 4.023911 0.0 0.215624 1.5e-05 4.047127 0.0 0.105983 0.210362 1.3e-05 4.008421 0.0 +C C56 1 0.99773107 0.85806342 0.32110852 1 0.212684 1.2e-05 4.023969 0.0 0.215571 1.4e-05 4.04718 0.0 0.105928 0.210326 1.3e-05 4.008463 0.0 +C C57 1 0.08344648 0.09124880 0.58302000 1 -0.139986 -0.0 3.929249 0.0 -0.139904 -2e-06 3.9481 0.0 -0.068097 -0.139699 1.7e-05 3.916503 0.0 +C C58 1 0.91654141 0.90874534 0.41698414 1 -0.139789 -0.0 3.929342 0.0 -0.1397 -2e-06 3.948179 0.0 -0.067988 -0.139503 1.7e-05 3.916593 0.0 +C C59 1 0.04037703 0.16996706 0.49499186 1 -0.098603 1.9e-05 3.986515 0.0 -0.104504 1.2e-05 4.008487 0.0 -0.078475 -0.095009 3e-05 3.971858 0.0 +C C60 1 0.95961788 0.83002304 0.50501117 1 -0.098492 2e-05 3.986637 0.0 -0.104392 1.1e-05 4.008613 0.0 -0.07842 -0.09491 3e-05 3.972008 0.0 +C C61 1 0.91717982 0.29677407 0.50344243 1 0.098276 -1.1e-05 3.924534 0.0 0.105545 -8e-06 3.941213 0.0 0.048733 0.093582 -1.1e-05 3.91323 0.0 +C C62 1 0.08282166 0.70321679 0.49655299 1 0.098193 -1.2e-05 3.924775 0.0 0.10546 -8e-06 3.941452 0.0 0.048701 0.093466 -1.1e-05 3.913466 0.0 +C C63 1 0.98155906 0.09266214 0.86745577 1 0.567632 -6.8e-05 4.029421 0.0 0.595004 -4.9e-05 4.031114 0.0 0.25936 0.549442 -7.9e-05 4.027373 0.0 +C C64 1 0.01842082 0.90733781 0.13254415 1 0.567754 -6.8e-05 4.029286 0.0 0.595128 -4.8e-05 4.030974 0.0 0.259376 0.549576 -7.9e-05 4.027234 0.0 +C C65 1 0.03062683 0.97689898 0.94589728 1 -0.28609 -2.8e-05 3.964292 0.0 -0.289617 -2.2e-05 3.971069 0.0 -0.158518 -0.283528 -2.2e-05 3.959406 0.0 +C C66 1 0.96935740 0.02310726 0.05410445 1 -0.286016 -2.8e-05 3.964312 0.0 -0.289542 -2.1e-05 3.971081 0.0 -0.158475 -0.28346 -2.2e-05 3.959438 0.0 +N N67 1 0.84363249 0.34540897 0.59556071 1 -0.256248 6e-06 3.658061 0.0 -0.276036 9e-06 3.67431 0.0 -0.33814 -0.243038 1e-05 3.646771 0.0 +N N68 1 0.15637099 0.65458493 0.40443338 1 -0.25619 6e-06 3.658178 0.0 -0.275977 7e-06 3.674427 0.0 -0.338157 -0.242982 1e-05 3.646905 0.0 +N N69 1 0.04123480 0.06109023 0.76772242 1 -0.388228 -7e-06 3.589444 0.0 -0.410777 -7e-06 3.603431 0.0 -0.388988 -0.372628 -0.0 3.579323 0.0 +N N70 1 0.95876145 0.93891119 0.23228146 1 -0.388448 -7e-06 3.589501 0.0 -0.411004 -9e-06 3.60349 0.0 -0.389025 -0.372874 -0.0 3.579396 0.0 +O O71 1 0.40490713 0.52140613 0.69687444 1 -0.59517 9.5e-05 2.375638 0.0 -0.624101 4.2e-05 2.354981 0.0 -0.334705 -0.575182 0.000258 2.389174 0.0 +O O72 1 0.59509316 0.47859388 0.30312010 1 -0.595229 9.5e-05 2.375589 0.0 -0.624147 4.2e-05 2.354909 0.0 -0.33467 -0.575246 0.000258 2.389122 0.0 +O O73 1 0.12782967 0.43983070 0.76714995 1 -0.568247 0.0002 2.182953 0.0 -0.594583 0.000168 2.172312 0.0 -0.314687 -0.549619 0.000239 2.189666 0.0 +O O74 1 0.87217359 0.56017177 0.23285225 1 -0.568199 0.0002 2.182825 0.0 -0.594544 0.000165 2.172192 0.0 -0.314684 -0.549577 0.00024 2.189536 0.0 +O O75 1 0.47649047 0.38634080 0.90077917 1 -0.554298 0.011956 2.476853 0.009 -0.602521 0.008875 2.467979 0.006 -0.306927 -0.519304 0.014844 2.481867 0.011 +O O76 1 0.52351694 0.61366153 0.09921881 1 -0.554326 0.011957 2.476641 0.009 -0.602552 0.008876 2.467769 0.006 -0.306968 -0.519328 0.014846 2.481653 0.011 +O O77 1 0.38980802 0.20161548 0.99949622 1 -0.553775 0.001759 2.181059 0.001 -0.579093 0.001087 2.168691 0.001 -0.316228 -0.536462 0.00273 2.189975 0.002 +O O78 1 0.61019867 0.79839000 0.00050375 1 -0.55389 0.001759 2.18108 0.001 -0.579206 0.001083 2.168708 0.001 -0.316238 -0.536585 0.002729 2.190007 0.002 +O O79 1 0.32877346 0.39162616 0.52720194 1 -0.578214 -9e-06 2.346895 0.0 -0.608405 -5e-06 2.334332 0.0 -0.325665 -0.556959 -1.4e-05 2.354426 0.0 +O O80 1 0.67121533 0.60837272 0.47279406 1 -0.578227 -9e-06 2.346886 0.0 -0.608422 -4e-06 2.334337 0.0 -0.325672 -0.556981 -1.4e-05 2.35443 0.0 +O O81 1 0.51761554 0.20944232 0.45078363 1 -0.569265 -3.3e-05 2.135251 0.0 -0.592193 -2.2e-05 2.127206 0.0 -0.325342 -0.553092 -4.8e-05 2.140157 0.0 +O O82 1 0.48239686 0.79055922 0.54921762 1 -0.569288 -3.3e-05 2.13504 0.0 -0.592219 -2.4e-05 2.127004 0.0 -0.32534 -0.553127 -4.8e-05 2.13996 0.0 +O O83 1 0.81821482 0.60698618 0.70726759 1 -0.777418 -0.000163 2.097379 0.0 -0.800815 -9.1e-05 2.057741 0.0 -0.577816 -0.760769 -0.000278 2.12448 0.0 +O O84 1 0.18178924 0.39301198 0.29272973 1 -0.777312 -0.000164 2.097485 0.0 -0.800709 -9e-05 2.05785 0.0 -0.577764 -0.760664 -0.000278 2.124587 0.0 +O O85 1 0.54396727 0.65861628 0.86908720 1 -0.766014 -0.018985 2.174028 -0.029 -0.793386 -0.016165 2.140106 -0.025 -0.544781 -0.746072 -0.021936 2.19768 -0.034 +O O86 1 0.45604467 0.34138617 0.13091175 1 -0.765904 -0.018985 2.174064 -0.029 -0.793281 -0.016165 2.140159 -0.025 -0.544705 -0.745959 -0.021936 2.197713 -0.034 +O O87 1 0.19920048 0.55647884 0.01986199 1 -0.737442 0.003562 2.163937 0.001 -0.769311 0.004684 2.130514 0.002 -0.54543 -0.714213 0.000175 2.186632 -0.001 +O O88 1 0.80081329 0.44352264 0.98013760 1 -0.737542 0.003561 2.163726 0.001 -0.769373 0.004681 2.13038 0.002 -0.545472 -0.714311 0.000174 2.186413 -0.001 +O O89 1 0.88843433 0.20599912 0.89218864 1 -0.49181 -3e-06 2.242174 0.0 -0.514112 -1.5e-05 2.23724 0.0 -0.268897 -0.476957 4.2e-05 2.245434 0.0 +O O90 1 0.11155981 0.79400308 0.10781089 1 -0.491828 -4e-06 2.242264 0.0 -0.514126 -1.4e-05 2.237315 0.0 -0.268896 -0.476977 4.2e-05 2.245521 0.0 diff --git a/qmof_database/relaxed_structures/qmof-3ac3d82.cif b/qmof_database/relaxed_structures/qmof-3ac3d82.cif new file mode 100644 index 0000000000000000000000000000000000000000..4c072dc63baf979a8d77bef5b1351aafafd9c4cd --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-3ac3d82.cif @@ -0,0 +1,99 @@ +# generated using pymatgen +data_Zn2H9C30Br10N2Cl5O8 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.82064795 +_cell_length_b 11.01820191 +_cell_length_c 15.98033334 +_cell_angle_alpha 88.46008229 +_cell_angle_beta 86.96556715 +_cell_angle_gamma 86.54619160 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn2H9C30Br10N2Cl5O8 +_chemical_formula_sum 'Zn2 H9 C30 Br10 N2 Cl5 O8' +_cell_volume 1723.11868810 +_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 0.64940038 0.49764335 0.49475340 1 1.300303 0 0.672271 0.852885 0 2.373434 0 +Zn Zn1 1 0.36091910 0.50333420 0.50253594 1 1.295694 0 0.679847 0.841665 0 2.420451 0 +H H2 1 0.66336749 0.36069195 0.07045169 1 0.111186 0 0.096645 0.130851 0 1.003973 0 +H H3 1 0.70303260 0.50320800 0.91483147 1 0.092417 0 0.108012 0.095151 0 0.949256 0 +H H4 1 0.71223745 0.51170893 0.05827773 1 0.081527 0 0.097786 0.12629 0 0.990058 0 +H H5 1 0.73845064 0.83090868 0.60424472 1 0.139784 0 0.104849 0.10868 0 0.970138 0 +H H6 1 0.14875760 0.62455632 0.40579979 1 0.18024 0 0.134981 0.134209 0 0.980463 0 +H H7 1 0.83500335 0.29873646 0.63454493 1 0.157969 0 0.099163 0.10319 0 1.03257 0 +H H8 1 0.07780004 0.24181432 0.59067096 1 0.10599 0 0.110939 0.126815 0 0.967574 0 +H H9 1 0.55694543 0.66692783 0.91612210 1 0.089728 0 0.106482 0.140537 0 0.966051 0 +H H10 1 0.37748782 0.66052103 0.91955878 1 0.126199 0 0.096626 0.137352 0 1.004981 0 +C C11 1 0.53383013 0.26503987 0.49532845 1 1.645374 0 0.213419 0.609236 0 4.190476 0 +C C12 1 0.52462667 0.13012218 0.48676994 1 0.069804 0 -0.005497 -0.050968 0 3.900943 0 +C C13 1 0.44787181 0.07921420 0.42571236 1 -0.033329 0 -0.012961 0.036674 0 3.891655 0 +C C14 1 0.49713229 0.50018398 0.65888073 1 1.685905 0 0.221154 0.667766 0 4.228188 0 +C C15 1 0.42776488 0.95277852 0.42467195 1 -0.033137 0 -0.01108 0.045673 0 3.90037 0 +C C16 1 0.48205377 0.87171809 0.48578964 1 0.088146 0 -0.009197 -0.07193 0 3.922664 0 +C C17 1 0.56033141 0.92370948 0.54358497 1 0.00514 0 -0.010873 0.035491 0 3.939541 0 +C C18 1 0.64716727 0.89093018 0.61688622 1 0.118824 0 -0.045663 -0.003805 0 3.814396 0 +C C19 1 0.67730867 0.03249082 0.61436276 1 0.014597 0 0.01042 0.116545 0 3.648719 0 +C C20 1 0.07016863 0.43305346 0.55577055 1 0.597026 0 0.140581 0.166728 0 3.857715 0 +C C21 1 0.08596611 0.57078544 0.44909961 1 0.523688 0 0.07132 0.023988 0 3.812023 0 +C C22 1 0.63618708 0.44913073 0.04160799 1 -0.057453 0 -0.169697 -0.253588 0 3.841644 0 +C C23 1 0.94240120 0.58234955 0.44858109 1 0.516647 0 0.130363 0.194398 0 3.919723 0 +C C24 1 0.92881987 0.45175423 0.55861172 1 0.526968 0 0.14157 0.174642 0 3.859521 0 +C C25 1 0.90723204 0.37050411 0.63556635 1 0.117176 0 -0.036174 -0.005228 0 3.772991 0 +C C26 1 0.47067104 0.73653737 0.49020768 1 1.604652 0 0.215408 0.615403 0 4.17225 0 +C C27 1 0.06629506 0.33058690 0.62073810 1 0.019556 0 -0.069582 -0.076406 0 3.763233 0 +C C28 1 0.50911179 0.50095798 0.33636262 1 1.696362 0 0.220955 0.671036 0 4.226281 0 +C C29 1 0.63341753 0.44006647 0.94603767 1 0.108324 0 -0.043809 0.068491 0 3.74649 0 +C C30 1 0.36894062 0.41098799 0.95726396 1 0.006214 0 0.011516 0.082898 0 3.488496 0 +C C31 1 0.38610368 0.40175931 0.05589979 1 0.12969 0 0.038183 0.133017 0 3.54628 0 +C C32 1 0.50826866 0.50169461 0.24600493 1 -0.451754 0 -0.041297 -0.15628 0 3.934214 0 +C C33 1 0.49422836 0.49659147 0.08054528 1 0.139952 0 -0.004625 0.072365 0 3.834739 0 +C C34 1 0.48922217 0.48339137 0.91583208 1 0.141779 0 -0.006411 0.10982 0 3.860427 0 +C C35 1 0.46814776 0.62733303 0.04036275 1 0.101241 0 0.045641 0.211987 0 3.595615 0 +C C36 1 0.47106825 0.61836245 0.94431313 1 -0.041753 0 -0.16704 -0.285595 0 3.823938 0 +C C37 1 0.49968302 0.50042564 0.17067795 1 0.208892 0 -0.051408 -0.05227 0 4.11042 0 +C C38 1 0.48847508 0.48513218 0.82520528 1 -0.478739 0 -0.047264 -0.058228 0 4.077626 0 +C C39 1 0.49415314 0.49402790 0.74935112 1 0.247181 0 -0.042293 -0.157842 0 3.950655 0 +C C40 1 0.58293128 0.04682220 0.54334277 1 -0.03809 0 -0.021344 -0.014616 0 3.96848 0 +Br Br41 1 0.29785467 0.71413803 0.08315932 1 -0.065929 0 -0.007838 -0.099306 0 1.410687 0 +Br Br42 1 0.21156874 0.41936275 0.12272175 1 -0.036682 0 -0.001007 -0.075972 0 1.500451 0 +Br Br43 1 0.37675618 0.18414860 0.34050979 1 0.000883 0 0.042168 -0.018728 0 1.555614 0 +Br Br44 1 0.33387880 0.88883721 0.33657815 1 -0.007761 0 0.033654 -0.036052 0 1.500571 0 +Br Br45 1 0.63205807 0.12967149 0.71238862 1 -0.026705 0 0.020231 -0.049902 0 1.469286 0 +Br Br46 1 0.87243814 0.04830904 0.57693971 1 -0.10942 0 -0.011471 -0.108467 0 1.30061 0 +Br Br47 1 0.86546066 0.69147657 0.36977131 1 0.081042 0 0.117136 0.038091 0 1.417849 0 +Br Br48 1 0.18219639 0.31815853 0.71452738 1 -0.024077 0 0.005189 -0.055614 0 1.545014 0 +Br Br49 1 0.19580851 0.49848448 0.92612182 1 -0.037632 0 0.022786 -0.052591 0 1.548787 0 +Br Br50 1 0.35974673 0.25163619 0.90597736 1 -0.011753 0 0.02209 -0.038656 0 1.579937 0 +N N51 1 0.15179980 0.49291651 0.50209775 1 -1.187433 0 -0.279787 -0.142705 0 3.434069 0 +N N52 1 0.85997994 0.52054225 0.50307870 1 -1.215566 0 -0.280921 -0.210679 0 3.396009 0 +Cl Cl53 1 0.56062374 0.83219175 0.70804514 1 -0.224239 0 -0.048831 -0.092924 0 1.401088 0 +Cl Cl54 1 0.69910158 0.29416816 0.91104572 1 -0.23266 0 -0.055719 -0.12779 0 1.474464 0 +Cl Cl55 1 0.87197770 0.45703979 0.72674101 1 -0.18663 0 -0.026473 -0.074012 0 1.508721 0 +Cl Cl56 1 0.45353263 0.25443263 0.08837142 1 -0.160037 0 -0.002711 -0.058042 0 1.623765 0 +Cl Cl57 1 0.60146607 0.72153576 0.06923762 1 -0.198162 0 -0.025644 -0.104393 0 1.414358 0 +O O58 1 0.65095381 0.30776493 0.48850381 1 -1.15372 0 -0.310447 -0.522976 0 2.259153 0 +O O59 1 0.41992624 0.32254451 0.51135578 1 -1.164754 0 -0.314891 -0.553834 0 2.371635 0 +O O60 1 0.61246248 0.47785095 0.62062330 1 -1.149536 0 -0.30882 -0.543671 0 2.356776 0 +O O61 1 0.38370797 0.52659546 0.62600284 1 -1.13711 0 -0.309627 -0.531405 0 2.313164 0 +O O62 1 0.58481363 0.67795645 0.49992431 1 -1.164788 0 -0.315969 -0.565407 0 2.377273 0 +O O63 1 0.35514080 0.69284928 0.48686186 1 -1.154898 0 -0.310738 -0.532443 0 2.314499 0 +O O64 1 0.62509802 0.50023850 0.36838501 1 -1.144659 0 -0.314033 -0.545486 0 2.308742 0 +O O65 1 0.39246938 0.50035292 0.37498809 1 -1.147695 0 -0.310246 -0.54406 0 2.31224 0 diff --git a/qmof_database/relaxed_structures/qmof-3deb783.cif b/qmof_database/relaxed_structures/qmof-3deb783.cif new file mode 100644 index 0000000000000000000000000000000000000000..e417b850fff4bf1cd437e1c4306daf02b25e91ca --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-3deb783.cif @@ -0,0 +1,123 @@ +# generated using pymatgen +data_CdH6C6(N2Cl)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.13864575 +_cell_length_b 8.82981458 +_cell_length_c 14.78417185 +_cell_angle_alpha 89.99992669 +_cell_angle_beta 97.52617031 +_cell_angle_gamma 90.00006329 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH6C6(N2Cl)2 +_chemical_formula_sum 'Cd4 H24 C24 N16 Cl8' +_cell_volume 923.86139827 +_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 0.90896783 0.15095288 0.76289863 1 0 0.973529 0 1.970209 0 0 0.80721 0 2.436665 0 0 0.853489 0 2.395367 0 0 0.599164 0.774558 0 2.464647 0 +Cd Cd1 1 0.59103422 0.65095591 0.23710283 1 0 0.973512 0 1.970169 0 0 0.807188 0 2.436619 0 0 0.853469 0 2.395323 0 0 0.599154 0.774523 0 2.464622 0 +Cd Cd2 1 0.09103459 0.84904591 0.23710286 1 0 0.973498 0 1.970229 0 0 0.807173 0 2.436689 0 0 0.853454 0 2.395391 0 0 0.59916 0.774504 0 2.464709 0 +Cd Cd3 1 0.40896538 0.34904400 0.76289712 1 0 0.973501 0 1.970175 0 0 0.807178 0 2.436627 0 0 0.853458 0 2.395331 0 0 0.599154 0.774504 0 2.464649 0 +H H4 1 0.74442583 0.59556703 0.64620046 1 0 0.298465 0 0.931295 0 0 0.281095 0 0.994693 0 0 0.289379 0 0.988122 0 0 0.283319 0.275187 0 0.999499 0 +H H5 1 0.75557193 0.09556480 0.35379805 1 0 0.298469 0 0.931259 0 0 0.281095 0 0.994672 0 0 0.28938 0 0.9881 0 0 0.283311 0.275187 0 0.999483 0 +H H6 1 0.25557094 0.40443402 0.35379931 1 0 0.298489 0 0.931251 0 0 0.281114 0 0.994661 0 0 0.289399 0 0.988088 0 0 0.283325 0.275203 0 0.999471 0 +H H7 1 0.24442766 0.90443511 0.64620325 1 0 0.298468 0 0.931288 0 0 0.281104 0 0.994671 0 0 0.289386 0 0.988108 0 0 0.283325 0.275195 0 0.999481 0 +H H8 1 0.95558007 0.55794100 0.81409055 1 0 0.307377 0 0.886269 0 0 0.288692 0 0.950892 0 0 0.296417 0 0.944664 0 0 0.306216 0.283177 0 0.95541 0 +H H9 1 0.54441764 0.05794350 0.18590934 1 0 0.307369 0 0.886224 0 0 0.288678 0 0.950854 0 0 0.296402 0 0.944633 0 0 0.306196 0.283166 0 0.95537 0 +H H10 1 0.04441952 0.44205892 0.18591075 1 0 0.307376 0 0.886215 0 0 0.288704 0 0.95083 0 0 0.296428 0 0.944603 0 0 0.306225 0.283188 0 0.955362 0 +H H11 1 0.45558478 0.94205642 0.81409079 1 0 0.307365 0 0.886242 0 0 0.288682 0 0.950855 0 0 0.296408 0 0.944627 0 0 0.306217 0.28317 0 0.955373 0 +H H12 1 0.64888569 0.03641267 0.53548142 1 0 0.10008 0 0.967188 0 0 0.109604 0 1.030666 0 0 0.111569 0 1.030281 0 0 0.112702 0.108185 0 1.031019 0 +H H13 1 0.85111906 0.53641543 0.46451893 1 0 0.100059 0 0.967188 0 0 0.109585 0 1.030675 0 0 0.111547 0 1.030291 0 0 0.112698 0.108166 0 1.031027 0 +H H14 1 0.35112522 0.96358497 0.46451655 1 0 0.100071 0 0.967213 0 0 0.109599 0 1.030684 0 0 0.111562 0 1.030299 0 0 0.112694 0.108177 0 1.031035 0 +H H15 1 0.14887912 0.46358675 0.53548160 1 0 0.100057 0 0.967243 0 0 0.109582 0 1.030721 0 0 0.111547 0 1.030338 0 0 0.112696 0.108161 0 1.031071 0 +H H16 1 0.59214359 0.72791872 0.50115955 1 0 0.115181 0 0.954711 0 0 0.123733 0 1.0184 0 0 0.126648 0 1.016836 0 0 0.116974 0.12159 0 1.019642 0 +H H17 1 0.90785573 0.22792083 0.49883830 1 0 0.115198 0 0.954704 0 0 0.123755 0 1.018383 0 0 0.126662 0 1.01684 0 0 0.116986 0.121613 0 1.019632 0 +H H18 1 0.40786025 0.27207893 0.49883865 1 0 0.115279 0 0.954643 0 0 0.123797 0 1.018357 0 0 0.126705 0 1.016811 0 0 0.117003 0.121653 0 1.019604 0 +H H19 1 0.09214104 0.77208135 0.50116214 1 0 0.115178 0 0.954722 0 0 0.123727 0 1.018415 0 0 0.126636 0 1.016866 0 0 0.116967 0.121585 0 1.019662 0 +H H20 1 0.14113550 0.93804694 0.97275383 1 0 0.105203 0 0.959231 0 0 0.115321 0 1.020171 0 0 0.117595 0 1.019202 0 0 0.111099 0.113667 0 1.020997 0 +H H21 1 0.35886882 0.43804897 0.02724366 1 0 0.10517 0 0.959231 0 0 0.115302 0 1.020166 0 0 0.117577 0 1.019193 0 0 0.11109 0.113646 0 1.020994 0 +H H22 1 0.85886269 0.06195411 0.02724535 1 0 0.10521 0 0.95923 0 0 0.115328 0 1.02017 0 0 0.117602 0 1.0192 0 0 0.111093 0.113671 0 1.020995 0 +H H23 1 0.64112936 0.56194754 0.97275620 1 0 0.105178 0 0.959261 0 0 0.115321 0 1.020184 0 0 0.117599 0 1.019207 0 0 0.11111 0.113667 0 1.021006 0 +H H24 1 0.12523734 0.62456470 0.96811222 1 0 0.113312 0 0.951979 0 0 0.122308 0 1.015242 0 0 0.12528 0 1.013242 0 0 0.116895 0.120132 0 1.016808 0 +H H25 1 0.37476379 0.12456674 0.03188663 1 0 0.113314 0 0.951973 0 0 0.122308 0 1.015236 0 0 0.125283 0 1.013233 0 0 0.116877 0.120128 0 1.016808 0 +H H26 1 0.87476508 0.37543635 0.03188723 1 0 0.113298 0 0.951953 0 0 0.122294 0 1.015222 0 0 0.125264 0 1.013227 0 0 0.116876 0.120116 0 1.016787 0 +H H27 1 0.62523580 0.87543091 0.96811399 1 0 0.113272 0 0.951972 0 0 0.122282 0 1.015216 0 0 0.125252 0 1.013221 0 0 0.116874 0.120105 0 1.01678 0 +C C28 1 0.81999067 0.81716395 0.69838249 1 0 0.252809 0 3.801022 0 0 0.224362 0 4.067628 0 0 0.236798 0 4.081705 0 0 0.206307 0.216123 0 4.057839 0 +C C29 1 0.68000592 0.31716631 0.30161647 1 0 0.252795 0 3.801166 0 0 0.224325 0 4.0678 0 0 0.236769 0 4.08188 0 0 0.206322 0.216082 0 4.058008 0 +C C30 1 0.18000610 0.18283596 0.30161727 1 0 0.252846 0 3.801094 0 0 0.224425 0 4.067662 0 0 0.236869 0 4.081744 0 0 0.206287 0.216176 0 4.057876 0 +C C31 1 0.31999368 0.68283474 0.69838416 1 0 0.25283 0 3.801131 0 0 0.224379 0 4.067735 0 0 0.236821 0 4.081819 0 0 0.206334 0.216132 0 4.057946 0 +C C32 1 0.69099528 0.93945652 0.57816122 1 0 0.010097 0 3.741358 0 0 -0.025041 0 4.013167 0 0 -0.022879 0 4.032189 0 0 -0.005025 -0.026578 0 4.000345 0 +C C33 1 0.80900851 0.43945872 0.42183880 1 0 0.010089 0 3.74137 0 0 -0.02506 0 4.013187 0 0 -0.022895 0 4.03221 0 0 -0.005051 -0.026592 0 4.00036 0 +C C34 1 0.30901139 0.06054113 0.42183784 1 0 0.010105 0 3.741381 0 0 -0.025033 0 4.013197 0 0 -0.022868 0 4.032216 0 0 -0.005014 -0.026562 0 4.000363 0 +C C35 1 0.19099109 0.56054233 0.57816182 1 0 0.010066 0 3.741421 0 0 -0.025079 0 4.013247 0 0 -0.022919 0 4.032271 0 0 -0.00506 -0.02661 0 4.000414 0 +C C36 1 0.66271435 0.78722910 0.56022265 1 0 0.002703 0 3.667487 0 0 -0.039289 0 3.938911 0 0 -0.036824 0 3.956084 0 0 0.003075 -0.040877 0 3.927326 0 +C C37 1 0.83728503 0.28723128 0.43977651 1 0 0.002737 0 3.667527 0 0 -0.039249 0 3.938936 0 0 -0.036785 0 3.956103 0 0 0.003064 -0.040842 0 3.927359 0 +C C38 1 0.33728950 0.21277082 0.43977554 1 0 0.002612 0 3.667625 0 0 -0.039352 0 3.939055 0 0 -0.036887 0 3.956224 0 0 0.003067 -0.04094 0 3.927469 0 +C C39 1 0.16271033 0.71276863 0.56022316 1 0 0.002783 0 3.667542 0 0 -0.039206 0 3.938959 0 0 -0.03674 0 3.956128 0 0 0.003104 -0.040801 0 3.927382 0 +C C40 1 0.92417946 0.79725635 0.78778384 1 0 0.253661 0 3.799602 0 0 0.222926 0 4.069194 0 0 0.234421 0 4.083878 0 0 0.204668 0.215288 0 4.059006 0 +C C41 1 0.57582276 0.29725768 0.21221549 1 0 0.253747 0 3.799518 0 0 0.223031 0 4.069082 0 0 0.234503 0 4.083794 0 0 0.204728 0.215389 0 4.058895 0 +C C42 1 0.07581872 0.20274357 0.21221669 1 0 0.253523 0 3.799691 0 0 0.222784 0 4.069294 0 0 0.234249 0 4.084019 0 0 0.204621 0.215151 0 4.059105 0 +C C43 1 0.42417966 0.70274337 0.78778464 1 0 0.253696 0 3.7996 0 0 0.222974 0 4.069158 0 0 0.234443 0 4.083876 0 0 0.204698 0.215334 0 4.058971 0 +C C44 1 0.07690232 0.86412243 0.91904789 1 0 0.014971 0 3.732602 0 0 -0.020031 0 4.006896 0 0 -0.018536 0 4.02642 0 0 -0.002257 -0.02112 0 3.993708 0 +C C45 1 0.42309907 0.36412553 0.08095217 1 0 0.015058 0 3.732835 0 0 -0.019945 0 4.007103 0 0 -0.01845 0 4.026628 0 0 -0.002219 -0.021037 0 3.993912 0 +C C46 1 0.92309728 0.13587749 0.08095206 1 0 0.014917 0 3.732645 0 0 -0.020087 0 4.006948 0 0 -0.018592 0 4.02647 0 0 -0.002248 -0.021172 0 3.993751 0 +C C47 1 0.57689911 0.63587551 0.91904701 1 0 0.014989 0 3.732934 0 0 -0.020034 0 4.007215 0 0 -0.01854 0 4.02674 0 0 -0.002257 -0.021127 0 3.99402 0 +C C48 1 0.07113766 0.70822787 0.91806752 1 0 0.024272 0 3.658005 0 0 -0.020821 0 3.932631 0 0 -0.018092 0 3.950482 0 0 0.008487 -0.022617 0 3.920615 0 +C C49 1 0.42886499 0.20822872 0.08193002 1 0 0.024155 0 3.657975 0 0 -0.020951 0 3.932616 0 0 -0.018222 0 3.950466 0 0 0.008453 -0.022733 0 3.920592 0 +C C50 1 0.92886194 0.29177318 0.08193243 1 0 0.024318 0 3.657953 0 0 -0.020759 0 3.932573 0 0 -0.018031 0 3.950422 0 0 0.008539 -0.022547 0 3.920552 0 +C C51 1 0.57113178 0.79177007 0.91806907 1 0 0.024235 0 3.65809 0 0 -0.020881 0 3.932746 0 0 -0.018153 0 3.950594 0 0 0.008459 -0.02267 0 3.920724 0 +N N52 1 0.78736116 0.95667653 0.66400694 1 0 -0.406234 0 3.223998 0 0 -0.339253 0 3.496746 0 0 -0.358533 0 3.51436 0 0 -0.358158 -0.32597 0 3.484479 0 +N N53 1 0.71263983 0.45667771 0.33599153 1 0 -0.406276 0 3.224038 0 0 -0.339281 0 3.496779 0 0 -0.358557 0 3.514378 0 0 -0.358162 -0.325991 0 3.484501 0 +N N54 1 0.21264127 0.04332225 0.33599116 1 0 -0.406246 0 3.223917 0 0 -0.339265 0 3.496649 0 0 -0.358545 0 3.514258 0 0 -0.358144 -0.325977 0 3.484377 0 +N N55 1 0.28736118 0.54332220 0.66400918 1 0 -0.406235 0 3.223899 0 0 -0.339248 0 3.496638 0 0 -0.358522 0 3.51424 0 0 -0.35814 -0.325955 0 3.484357 0 +N N56 1 0.74458968 0.71191489 0.63701125 1 0 -0.302493 0 3.439783 0 0 -0.239659 0 3.667868 0 0 -0.255443 0 3.682896 0 0 -0.374827 -0.228995 0 3.657603 0 +N N57 1 0.75541103 0.21191491 0.36298805 1 0 -0.302461 0 3.439742 0 0 -0.239628 0 3.667832 0 0 -0.255412 0 3.682856 0 0 -0.374791 -0.228969 0 3.657595 0 +N N58 1 0.25541133 0.28808389 0.36298879 1 0 -0.302513 0 3.439814 0 0 -0.239684 0 3.667878 0 0 -0.255466 0 3.682902 0 0 -0.374855 -0.229024 0 3.657642 0 +N N59 1 0.24458716 0.78808387 0.63701113 1 0 -0.302531 0 3.43979 0 0 -0.239699 0 3.667878 0 0 -0.255483 0 3.682904 0 0 -0.374853 -0.229037 0 3.65764 0 +N N60 1 0.98665109 0.91826452 0.83787041 1 0 -0.411638 0 3.208954 0 0 -0.34729 0 3.48735 0 0 -0.365808 0 3.504756 0 0 -0.355226 -0.334445 0 3.475152 0 +N N61 1 0.51334986 0.41826705 0.16212809 1 0 -0.411607 0 3.209052 0 0 -0.347274 0 3.487451 0 0 -0.365787 0 3.504867 0 0 -0.355212 -0.334426 0 3.475249 0 +N N62 1 0.01334426 0.08173426 0.16213130 1 0 -0.411541 0 3.208965 0 0 -0.347184 0 3.487346 0 0 -0.365695 0 3.504765 0 0 -0.355188 -0.334342 0 3.475148 0 +N N63 1 0.48664974 0.58173173 0.83787186 1 0 -0.41157 0 3.209051 0 0 -0.347237 0 3.487457 0 0 -0.365749 0 3.504875 0 0 -0.355216 -0.334386 0 3.47525 0 +N N64 1 0.97482231 0.66808486 0.83482365 1 0 -0.303237 0 3.448415 0 0 -0.23984 0 3.67905 0 0 -0.254983 0 3.694067 0 0 -0.374775 -0.229637 0 3.668921 0 +N N65 1 0.52517552 0.16808852 0.16517685 1 0 -0.303239 0 3.448204 0 0 -0.239826 0 3.678821 0 0 -0.254964 0 3.693842 0 0 -0.37479 -0.229626 0 3.668698 0 +N N66 1 0.02517305 0.33191506 0.16517603 1 0 -0.303166 0 3.448321 0 0 -0.239807 0 3.678988 0 0 -0.254938 0 3.694014 0 0 -0.374794 -0.229614 0 3.66887 0 +N N67 1 0.47482690 0.83191139 0.83482328 1 0 -0.303188 0 3.448434 0 0 -0.239779 0 3.679053 0 0 -0.254911 0 3.694076 0 0 -0.374755 -0.229582 0 3.66893 0 +Cl Cl68 1 0.12151192 0.32939441 0.86654451 1 0 -0.564775 0 1.016636 0 0 -0.499673 0 1.303111 0 0 -0.518611 0 1.282912 0 0 -0.293726 -0.486046 0 1.316778 0 +Cl Cl69 1 0.37848661 0.82939570 0.13345538 1 0 -0.564774 0 1.016636 0 0 -0.499674 0 1.303113 0 0 -0.518613 0 1.282915 0 0 -0.293732 -0.486045 0 1.316779 0 +Cl Cl70 1 0.87848627 0.67061004 0.13345399 1 0 -0.564791 0 1.016605 0 0 -0.4997 0 1.303091 0 0 -0.518637 0 1.28289 0 0 -0.293751 -0.486068 0 1.316757 0 +Cl Cl71 1 0.62151298 0.17060535 0.86654524 1 0 -0.564779 0 1.016602 0 0 -0.499696 0 1.303096 0 0 -0.518635 0 1.282897 0 0 -0.293744 -0.486069 0 1.316761 0 +Cl Cl72 1 0.71401914 0.35905806 0.66274715 1 0 -0.583307 0 0.956624 0 0 -0.524366 0 1.226787 0 0 -0.541893 0 1.206812 0 0 -0.304918 -0.511622 0 1.240368 0 +Cl Cl73 1 0.78598738 0.85905765 0.33725445 1 0 -0.583304 0 0.956651 0 0 -0.524366 0 1.226833 0 0 -0.541897 0 1.206862 0 0 -0.304918 -0.51162 0 1.240421 0 +Cl Cl74 1 0.28598468 0.64094072 0.33725578 1 0 -0.583296 0 0.956624 0 0 -0.524357 0 1.2268 0 0 -0.541889 0 1.206826 0 0 -0.304904 -0.51161 0 1.240387 0 +Cl Cl75 1 0.21401080 0.14094000 0.66274540 1 0 -0.583291 0 0.956639 0 0 -0.52436 0 1.226811 0 0 -0.541887 0 1.206843 0 0 -0.304908 -0.511615 0 1.240402 0 diff --git a/qmof_database/relaxed_structures/qmof-417cefc.cif b/qmof_database/relaxed_structures/qmof-417cefc.cif new file mode 100644 index 0000000000000000000000000000000000000000..65601927b80644b2c1742521c40ed09925c859d9 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-417cefc.cif @@ -0,0 +1,113 @@ +# generated using pymatgen +data_CoH12C14(NO)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.27798033 +_cell_length_b 9.92885018 +_cell_length_c 9.86346626 +_cell_angle_alpha 89.99987691 +_cell_angle_beta 104.00819235 +_cell_angle_gamma 90.00028829 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CoH12C14(NO)4 +_chemical_formula_sum 'Co2 H24 C28 N8 O8' +_cell_volume 786.57754125 +_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 0.24642547 0.60055430 0.13882806 1 0.949523 2.841745 2.039718 2.524 0.887985 2.826466 2.492819 2.576 0.97873 2.877012 2.407145 2.667 0.687529 0.816464 2.777257 2.557734 2.49 +Co Co1 1 0.74641973 0.39944693 0.63882716 1 0.949538 -2.841743 2.039742 -2.524 0.887874 -2.826459 2.49292 -2.576 0.978664 -2.877015 2.407211 -2.667 0.687506 0.816384 -2.777254 2.557833 -2.49 +H H2 1 0.11913044 0.91069475 0.07378106 1 0.094404 -0.000108 0.946955 0.0 0.102645 4.2e-05 1.00997 0.0 0.10494 1.8e-05 1.007433 0.0 0.133073 0.100868 7.3e-05 1.011932 0.0 +H H3 1 0.61912791 0.08930709 0.57377846 1 0.094457 0.000107 0.946939 0.0 0.102686 -4.2e-05 1.009964 0.0 0.104982 -1.8e-05 1.007429 0.0 0.133083 0.100906 -7.3e-05 1.011929 0.0 +H H4 1 0.94015336 0.97570822 0.82963155 1 0.301821 0.000265 0.956984 0.001 0.281529 0.000238 1.018894 0.0 0.290977 0.00019 1.011523 0.0 0.301102 0.274823 0.000279 1.024125 0.001 +H H5 1 0.44015329 0.02429140 0.32962946 1 0.301767 -0.000265 0.957061 -0.001 0.281476 -0.000238 1.018968 0.0 0.290924 -0.00019 1.011598 0.0 0.301092 0.274767 -0.000279 1.024202 -0.001 +H H6 1 0.61739283 0.71723414 0.23685062 1 0.115132 7.1e-05 0.969742 0.0 0.121245 0.000189 1.033302 0.001 0.12397 0.000135 1.031562 0.0 0.117244 0.119263 0.000248 1.03468 0.001 +H H7 1 0.11738936 0.28276332 0.73685329 1 0.115153 -7.2e-05 0.969765 0.0 0.121264 -0.00019 1.033322 -0.001 0.123989 -0.000136 1.031584 0.0 0.117258 0.119282 -0.000248 1.034698 -0.001 +H H8 1 0.04404124 0.55484089 0.83303659 1 0.10898 0.00014 0.983599 0.001 0.111624 9.5e-05 1.054996 0.001 0.113695 9e-05 1.054673 0.001 0.115868 0.109943 8.2e-05 1.055875 0.001 +H H9 1 0.54403567 0.44515907 0.33303162 1 0.108999 -0.000141 0.98356 -0.001 0.111645 -9.5e-05 1.054945 -0.001 0.113715 -9e-05 1.054622 -0.001 0.11588 0.109958 -8.1e-05 1.055836 -0.001 +H H10 1 0.88565331 0.76818374 0.66876301 1 0.110236 0.000344 0.959428 0.0 0.121515 0.000371 1.01554 0.0 0.123983 0.000283 1.014592 0.0 0.121723 0.119597 0.000457 1.016546 0.0 +H H11 1 0.38565070 0.23181498 0.16876096 1 0.110225 -0.000346 0.959481 0.0 0.121536 -0.000372 1.015553 0.0 0.124009 -0.000283 1.014598 0.0 0.121747 0.119617 -0.000457 1.016558 0.0 +H H12 1 0.40909709 0.41615176 0.94496147 1 0.099643 4.1e-05 0.942595 0.0 0.109058 0.000222 1.003649 0.0 0.111634 0.000168 1.000285 0.0 0.137954 0.107084 0.000264 1.006211 0.001 +H H13 1 0.90909603 0.58384546 0.44496220 1 0.099646 -3.9e-05 0.942582 0.0 0.109055 -0.000222 1.003647 0.0 0.11163 -0.000168 1.000284 0.0 0.137952 0.107082 -0.000264 1.006207 -0.001 +H H14 1 0.86419030 0.61862820 0.11265314 1 0.111981 0.000209 0.971157 0.0 0.119057 0.000347 1.034214 0.0 0.121511 0.000198 1.033371 0.0 0.120243 0.11721 0.000515 1.035063 0.0 +H H15 1 0.36418864 0.38137156 0.61265800 1 0.111978 -0.000207 0.971179 0.0 0.119093 -0.000347 1.034193 0.0 0.121546 -0.000198 1.033348 0.0 0.120248 0.117246 -0.000515 1.03504 0.0 +H H16 1 0.71607348 0.43643370 0.94103969 1 0.310193 0.000286 0.930937 0.001 0.28959 0.000325 0.992012 0.0 0.298482 0.000346 0.985468 0.0 0.312042 0.283155 0.000278 0.996896 0.0 +H H17 1 0.21607275 0.56356574 0.44104339 1 0.310155 -0.000286 0.930978 -0.001 0.289555 -0.000325 0.992056 0.0 0.29845 -0.000346 0.985507 0.0 0.31201 0.283121 -0.000278 0.996934 0.0 +H H18 1 0.06571397 0.26583317 0.34404555 1 0.100003 4.1e-05 0.962875 0.0 0.107233 5.8e-05 1.028997 0.0 0.110211 2.4e-05 1.028307 0.0 0.1013 0.104989 0.000101 1.029662 0.0 +H H19 1 0.56571514 0.73416888 0.84404839 1 0.09998 -3.9e-05 0.962888 0.0 0.10721 -5.8e-05 1.029018 0.0 0.110189 -2.4e-05 1.028328 0.0 0.101286 0.10496 -0.000102 1.029697 0.0 +H H20 1 0.70479658 0.94906280 0.21157297 1 0.092759 -7.2e-05 0.950394 0.0 0.104755 -4.2e-05 1.007818 0.0 0.107614 -3.4e-05 1.006412 0.0 0.102297 0.102687 -4.5e-05 1.008833 0.0 +H H21 1 0.20479926 0.05093809 0.71157337 1 0.092735 7.4e-05 0.950404 0.0 0.104727 4.2e-05 1.00783 0.0 0.107587 3.4e-05 1.006422 0.0 0.102276 0.102652 4.5e-05 1.008849 0.0 +H H22 1 0.89400615 0.07851707 0.40319633 1 0.091284 8.1e-05 0.939125 0.0 0.104644 2.5e-05 0.993146 0.0 0.107504 2.7e-05 0.991946 0.0 0.10346 0.102825 1.6e-05 0.993801 0.0 +H H23 1 0.39400763 0.92148420 0.90319559 1 0.091284 -8.1e-05 0.939101 0.0 0.104666 -2.5e-05 0.993104 0.0 0.107525 -2.7e-05 0.991904 0.0 0.103468 0.102833 -1.6e-05 0.993776 0.0 +H H24 1 0.68776262 0.00862074 0.96377589 1 0.09068 0.000111 0.966866 0.0 0.100063 5.8e-05 1.031268 0.0 0.102643 4.2e-05 1.031025 0.0 0.099642 0.098149 6.7e-05 1.031629 0.0 +H H25 1 0.18776189 0.99138156 0.46377562 1 0.090701 -0.00011 0.966828 0.0 0.10004 -5.8e-05 1.031284 0.0 0.102619 -4.2e-05 1.031043 0.0 0.099625 0.098122 -6.7e-05 1.031644 0.0 +C C26 1 0.07653181 0.84233934 0.98683577 1 0.205548 0.000128 3.689134 0.001 0.1493 0.004162 3.96422 0.006 0.1646 0.003378 3.978322 0.005 0.139374 0.138739 0.004754 3.954454 0.006 +C C27 1 0.57653081 0.15766244 0.48683338 1 0.205479 -0.000111 3.689126 -0.001 0.149237 -0.004162 3.964201 -0.006 0.164534 -0.003378 3.978312 -0.005 0.139387 0.138676 -0.004755 3.954437 -0.006 +C C28 1 0.61113100 0.64261832 0.15564536 1 -0.017156 -0.000406 3.73493 0.0 -0.044931 0.002169 4.001055 0.003 -0.043083 0.001674 4.023469 0.003 -0.006393 -0.046728 0.002563 3.985959 0.004 +C C29 1 0.11112672 0.35738130 0.65564872 1 -0.017216 0.000436 3.734979 0.0 -0.044997 -0.002169 4.001084 -0.003 -0.04315 -0.001674 4.023499 -0.003 -0.0064 -0.04679 -0.002563 3.985981 -0.004 +C C30 1 0.03502520 0.66047845 0.85750366 1 -0.011387 -0.002064 3.72613 -0.003 -0.042005 0.001139 3.998725 0.001 -0.03967 0.000692 4.02118 0.001 -0.008292 -0.044071 0.001593 3.983887 0.002 +C C31 1 0.53501901 0.33952343 0.35750184 1 -0.011477 0.002055 3.726154 0.003 -0.042101 -0.00114 3.998761 -0.001 -0.039769 -0.000692 4.021225 -0.001 -0.008349 -0.044171 -0.001592 3.983916 -0.002 +C C32 1 0.95685880 0.76502832 0.77640810 1 -0.001018 0.004884 3.687402 0.006 -0.037257 0.002576 3.942938 0.003 -0.035895 0.001835 3.962407 0.003 0.002343 -0.038124 0.003271 3.930249 0.004 +C C33 1 0.45685496 0.23497147 0.27640478 1 -0.000986 -0.00487 3.68737 -0.006 -0.037255 -0.002576 3.942877 -0.003 -0.035892 -0.001835 3.962345 -0.003 0.002334 -0.038124 -0.003272 3.930184 -0.004 +C C34 1 0.49894772 0.48493634 0.00717464 1 0.217713 -0.00047 3.657986 -0.001 0.161232 0.003794 3.928526 0.005 0.177404 0.002949 3.941158 0.004 0.147242 0.150192 0.004607 3.919474 0.006 +C C35 1 0.99894637 0.51506320 0.50717744 1 0.217584 0.00045 3.657975 0.001 0.16111 -0.003795 3.928503 -0.005 0.177281 -0.002949 3.941137 -0.004 0.147172 0.150093 -0.004608 3.919467 -0.006 +C C36 1 0.73358104 0.59398662 0.09640123 1 -0.007414 0.00293 3.684034 0.004 -0.041688 0.001384 3.937154 0.002 -0.040038 0.000728 3.956039 0.001 0.002475 -0.042869 0.002119 3.924698 0.003 +C C37 1 0.23357952 0.40601262 0.59640708 1 -0.007528 -0.00296 3.684022 -0.004 -0.041838 -0.001384 3.937151 -0.002 -0.040187 -0.000727 3.956034 -0.001 0.002416 -0.042995 -0.00212 3.924708 -0.003 +C C38 1 0.97316651 0.24309551 0.12206587 1 -0.070423 0.001973 3.727734 0.003 -0.054364 0.000496 3.95585 0.001 -0.059536 1.2e-05 3.975495 0.0 -0.014689 -0.051326 0.000832 3.943329 0.001 +C C39 1 0.47316580 0.75690368 0.62206403 1 -0.070527 -0.001943 3.727698 -0.003 -0.054461 -0.000496 3.955841 -0.001 -0.059635 -1.2e-05 3.975487 0.0 -0.014701 -0.051423 -0.000832 3.943324 -0.001 +C C40 1 0.98209999 0.20890411 0.26156166 1 -0.066598 0.0011 3.715379 0.001 -0.089607 0.000891 3.963871 0.001 -0.089252 0.000767 3.982918 0.001 -0.08397 -0.089678 0.001057 3.951107 0.001 +C C41 1 0.48209946 0.79109683 0.76156283 1 -0.0665 -0.001131 3.715445 -0.001 -0.089503 -0.000892 3.963929 -0.001 -0.089148 -0.000768 3.982977 -0.001 -0.083911 -0.089565 -0.001057 3.951174 -0.001 +C C42 1 0.08437947 0.35139122 0.08888482 1 0.628989 -0.002333 3.931876 -0.006 0.583449 0.00209 4.237185 0.0 0.619858 0.001425 4.231416 0.0 0.198988 0.557451 0.002843 4.239924 0.001 +C C43 1 0.58437516 0.64860842 0.58888672 1 0.629026 0.002332 3.931714 0.006 0.583469 -0.00209 4.237042 0.0 0.619877 -0.001426 4.231282 0.0 0.199039 0.55747 -0.002843 4.239783 -0.001 +C C44 1 0.78104229 0.03078546 0.18713654 1 -0.060342 0.001104 3.771136 0.001 -0.077006 0.000844 4.025945 0.001 -0.077908 0.000743 4.046927 0.001 -0.089403 -0.076182 0.000925 4.011453 0.001 +C C45 1 0.28104280 0.96921581 0.68713550 1 -0.060346 -0.00113 3.771062 -0.002 -0.077002 -0.000843 4.025864 -0.001 -0.077903 -0.000743 4.046843 -0.001 -0.089367 -0.076171 -0.000925 4.011365 -0.001 +C C46 1 0.88694728 0.10320886 0.29416785 1 -0.0663 -0.001759 3.766786 -0.002 -0.083082 -0.001133 4.023589 -0.001 -0.085351 -0.000913 4.044536 -0.001 -0.091331 -0.081508 -0.001514 4.009028 -0.002 +C C47 1 0.38695235 0.89678759 0.79416893 1 -0.066338 0.001786 3.766869 0.002 -0.083149 0.001132 4.02369 0.001 -0.085417 0.000913 4.044636 0.001 -0.091395 -0.081562 0.001514 4.009132 0.002 +C C48 1 0.86564823 0.17038708 0.01436035 1 -0.077365 -0.001281 3.742908 -0.002 -0.062849 -0.000108 3.97479 0.0 -0.067604 0.0002 3.995157 0.0 -0.015509 -0.059738 -0.000391 3.961588 -0.001 +C C49 1 0.36564544 0.82961591 0.51435894 1 -0.0773 0.001257 3.743074 0.002 -0.062855 0.000109 3.974914 0.0 -0.067612 -0.000199 3.995284 0.0 -0.015529 -0.059741 0.00039 3.961712 0.001 +C C50 1 0.77089755 0.06420033 0.04790915 1 -0.096183 -0.001426 3.765249 -0.002 -0.118264 -0.001149 4.014784 -0.001 -0.120823 -0.000965 4.036696 -0.001 -0.091748 -0.116406 -0.00136 4.000005 -0.002 +C C51 1 0.27089787 0.93580220 0.54790815 1 -0.096121 0.001443 3.765297 0.002 -0.118163 0.001148 4.014848 0.001 -0.120722 0.000965 4.03676 0.001 -0.091697 -0.116302 0.00136 4.000061 0.002 +C C52 1 0.84108140 0.20778924 0.86319673 1 0.670295 0.002624 3.868807 0.005 0.617372 -0.001314 4.176054 0.0 0.654704 -0.000919 4.166365 0.0 0.221569 0.590686 -0.001754 4.182283 0.0 +C C53 1 0.34107451 0.79220988 0.36320069 1 0.670007 -0.002628 3.869145 -0.005 0.617284 0.001313 4.176101 0.0 0.654618 0.000919 4.16641 0.0 0.221558 0.590594 0.001754 4.182332 0.0 +N N54 1 0.98412447 0.87800713 0.85974976 1 -0.287433 0.001229 3.477895 0.002 -0.215806 0.001874 3.705792 0.003 -0.232666 0.001347 3.721706 0.002 -0.376436 -0.204615 0.002511 3.695327 0.004 +N N55 1 0.48412123 0.12199058 0.35974680 1 -0.287359 -0.00124 3.477859 -0.002 -0.215718 -0.001874 3.70574 -0.003 -0.232579 -0.001346 3.721657 -0.002 -0.376418 -0.204527 -0.002511 3.695273 -0.004 +N N56 1 0.46492671 0.57324952 0.09913294 1 -0.403663 0.04409 3.374917 0.062 -0.354482 0.032144 3.699184 0.035 -0.387296 0.02532 3.714687 0.026 -0.376462 -0.329669 0.038193 3.687921 0.043 +N N57 1 0.96492361 0.42674867 0.59913557 1 -0.403539 -0.044087 3.374952 -0.062 -0.354302 -0.032144 3.699157 -0.035 -0.387128 -0.02532 3.714677 -0.026 -0.376415 -0.329495 -0.038193 3.687896 -0.043 +N N58 1 0.10955311 0.71014887 0.98904965 1 -0.410273 0.04572 3.395063 0.066 -0.362862 0.033631 3.722243 0.039 -0.395016 0.026635 3.73675 0.029 -0.378792 -0.338886 0.039594 3.712236 0.047 +N N59 1 0.60955038 0.28985304 0.48904662 1 -0.410239 -0.045725 3.395091 -0.066 -0.3628 -0.03363 3.72225 -0.039 -0.39496 -0.026635 3.736765 -0.029 -0.378818 -0.33883 -0.039594 3.712244 -0.047 +N N60 1 0.66007473 0.49505769 0.00404228 1 -0.267772 0.002199 3.465055 0.003 -0.198591 0.002696 3.69614 0.004 -0.214067 0.002155 3.709689 0.003 -0.373595 -0.188471 0.003156 3.687352 0.005 +N N61 1 0.16007503 0.50494245 0.50404627 1 -0.267572 -0.002186 3.464939 -0.003 -0.19841 -0.002697 3.696021 -0.004 -0.213887 -0.002156 3.709572 -0.003 -0.373483 -0.188346 -0.003156 3.687296 -0.005 +O O62 1 0.14359885 0.34146578 0.98387514 1 -0.616411 0.004644 1.911779 0.008 -0.578673 0.006699 2.141129 0.01 -0.604737 0.004826 2.133405 0.007 -0.316029 -0.559262 0.008931 2.145805 0.014 +O O63 1 0.64358582 0.65853126 0.48386513 1 -0.61645 -0.004645 1.911537 -0.008 -0.578716 -0.0067 2.140923 -0.01 -0.604771 -0.004826 2.133175 -0.007 -0.316085 -0.559304 -0.008934 2.145599 -0.014 +O O64 1 0.11485358 0.45042280 0.17760730 1 -0.62495 0.06171 2.085552 0.101 -0.590582 0.044105 2.379654 0.066 -0.634809 0.032806 2.368699 0.048 -0.330493 -0.555041 0.055364 2.38492 0.083 +O O65 1 0.61485494 0.54957779 0.67760855 1 -0.624946 -0.061705 2.085615 -0.101 -0.590534 -0.044103 2.379725 -0.066 -0.634767 -0.032805 2.368776 -0.048 -0.330481 -0.555 -0.05536 2.384997 -0.083 +O O66 1 0.86731080 0.12464583 0.77493989 1 -0.593719 -0.001423 1.948749 -0.002 -0.551243 -0.003275 2.172471 -0.005 -0.575657 -0.002449 2.162251 -0.004 -0.301251 -0.533378 -0.004246 2.178735 -0.006 +O O67 1 0.36730941 0.87535561 0.27493669 1 -0.593649 0.001424 1.948827 0.002 -0.551258 0.003276 2.172457 0.005 -0.575668 0.00245 2.16223 0.004 -0.301255 -0.533388 0.004247 2.178716 0.006 +O O68 1 0.78148513 0.32716552 0.82984461 1 -0.620769 -0.045532 2.140865 -0.075 -0.568966 -0.034418 2.413809 -0.051 -0.609032 -0.026862 2.398695 -0.039 -0.31105 -0.538138 -0.041835 2.423683 -0.062 +O O69 1 0.28148131 0.67283343 0.32984743 1 -0.620632 0.045529 2.140949 0.075 -0.568907 0.034415 2.413795 0.051 -0.608963 0.02686 2.398675 0.039 -0.311057 -0.538062 0.041831 2.423656 0.062 diff --git a/qmof_database/relaxed_structures/qmof-451bd3c.cif b/qmof_database/relaxed_structures/qmof-451bd3c.cif new file mode 100644 index 0000000000000000000000000000000000000000..44752c3b2e41f57353623f70284dce8d652b9e10 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-451bd3c.cif @@ -0,0 +1,125 @@ +# generated using pymatgen +data_AlHC7N3O11 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.02127822 +_cell_length_b 16.19007246 +_cell_length_c 19.28792177 +_cell_angle_alpha 76.03392981 +_cell_angle_beta 79.51551486 +_cell_angle_gamma 77.48736873 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AlHC7N3O11 +_chemical_formula_sum 'Al4 H4 C28 N12 O44' +_cell_volume 2057.65068925 +_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 0.38746897 0.24997365 0.75177380 1 2.508931 0 0.424949 1.649606 0 2.520498 0 +Al Al1 1 0.61253681 0.75002544 0.24821202 1 2.508994 0 0.425005 1.649429 0 2.520458 0 +Al Al2 1 0.88922385 0.25003289 0.74819879 1 2.508165 0 0.424284 1.646065 0 2.524948 0 +Al Al3 1 0.11078789 0.74996247 0.25179592 1 2.508206 0 0.424331 1.646119 0 2.524669 0 +C C4 1 0.22878664 0.15487204 0.66950233 1 1.697153 0 0.290986 0.720494 0 4.129399 0 +C C5 1 0.77122058 0.84511622 0.33049996 1 1.696416 0 0.290949 0.720471 0 4.129819 0 +C C6 1 0.55343697 0.34527880 0.83038180 1 1.686478 0 0.288351 0.716724 0 4.136294 0 +C C7 1 0.44656877 0.65471435 0.16961003 1 1.686136 0 0.288449 0.716965 0 4.136017 0 +C C8 1 0.13060085 0.14877349 0.86146172 1 1.692749 0 0.288264 0.658715 0 4.07881 0 +C C9 1 0.86936959 0.85124729 0.13854461 1 1.692606 0 0.288282 0.658984 0 4.078504 0 +C C10 1 0.64083632 0.35115738 0.63845845 1 1.689737 0 0.286703 0.65557 0 4.080412 0 +C C11 1 0.35919175 0.64883084 0.36153067 1 1.690021 0 0.286718 0.655968 0 4.080142 0 +C C12 1 0.64809489 0.41572107 0.56724795 1 0.362009 0 0.104673 -0.087071 0 3.791058 0 +C C13 1 0.35193136 0.58425848 0.43274208 1 0.361798 0 0.104677 -0.087178 0 3.790816 0 +C C14 1 0.13124663 0.08420419 0.93267822 1 0.353368 0 0.101967 -0.09028 0 3.792549 0 +C C15 1 0.86870877 0.91584331 0.06734003 1 0.351076 0 0.102086 -0.090441 0 3.792926 0 +C C16 1 0.49863175 0.46619110 0.53250187 1 0.237077 0 0.10402 0.032085 0 3.86956 0 +C C17 1 0.50138468 0.53379116 0.46748799 1 0.272709 0 0.104232 0.032535 0 3.869241 0 +C C18 1 0.99743771 0.03377968 0.96748241 1 0.276822 0 0.106128 0.034304 0 3.868638 0 +C C19 1 0.00252486 0.96625407 0.03252953 1 0.236866 0 0.106003 0.034525 0 3.868752 0 +C C20 1 0.50921201 0.39277948 0.88733575 1 -0.016289 0 0.017677 -0.080896 0 3.810969 0 +C C21 1 0.49079378 0.60721315 0.11265649 1 -0.015862 0 0.017704 -0.080924 0 3.811462 0 +C C22 1 0.28909736 0.10752097 0.61243797 1 -0.006981 0 0.01776 -0.081888 0 3.810785 0 +C C23 1 0.71093517 0.89245925 0.38755879 1 -0.006549 0 0.017863 -0.081847 0 3.81062 0 +C C24 1 0.44068635 0.47638732 0.99173017 1 0.354048 0 0.114058 0.069253 0 3.941496 0 +C C25 1 0.55930840 0.52359367 0.00826730 1 0.26826 0 0.114131 0.069423 0 3.941123 0 +C C26 1 0.40891489 0.02368280 0.50821841 1 0.287006 0 0.113645 0.068593 0 3.945263 0 +C C27 1 0.59110365 0.97634337 0.49177178 1 0.349317 0 0.113872 0.069087 0 3.944345 0 +C C28 1 0.51891128 0.56881546 0.06358894 1 -0.045462 0 -0.011269 -0.032078 0 4.11074 0 +C C29 1 0.48107301 0.43116904 0.93641170 1 -0.045808 0 -0.011283 -0.03213 0 4.110495 0 +C C30 1 0.65108776 0.93096052 0.43653829 1 -0.047606 0 -0.011337 -0.03158 0 4.109929 0 +C C31 1 0.34892406 0.06904349 0.56344760 1 -0.046746 0 -0.011218 -0.031406 0 4.111333 0 +H H32 1 0.09427637 0.36464149 0.72405304 1 0.614172 0 0.343155 0.429449 0 0.859059 0 +H H33 1 0.90574686 0.63536053 0.27592056 1 0.613968 0 0.343092 0.429164 0 0.859429 0 +H H34 1 0.68300903 0.13536035 0.77602920 1 0.616499 0 0.343103 0.429168 0 0.859389 0 +H H35 1 0.31699456 0.86463713 0.22397968 1 0.616591 0 0.343142 0.429172 0 0.859359 0 +N N36 1 0.69525327 0.55523456 0.42872749 1 0.443884 0 0.052058 0.492288 0 4.252879 0 +N N37 1 0.30477851 0.44474757 0.57126313 1 0.444119 0 0.052149 0.492395 0 4.252721 0 +N N38 1 0.17915163 0.94476294 0.07123775 1 0.448362 0 0.052992 0.491917 0 4.25414 0 +N N39 1 0.82082371 0.05525809 0.92876705 1 0.45017 0 0.05298 0.492044 0 4.254913 0 +N N40 1 0.14969775 0.57415637 0.45953289 1 0.396395 0 0.043109 0.502105 0 4.304976 0 +N N41 1 0.85032948 0.42582939 0.54045751 1 0.396325 0 0.043281 0.502552 0 4.304978 0 +N N42 1 0.68319678 0.92591898 0.04054993 1 0.410258 0 0.043961 0.503178 0 4.303571 0 +N N43 1 0.31671575 0.07414685 0.95949016 1 0.410915 0 0.044558 0.504161 0 4.303181 0 +N N44 1 0.75448813 0.53029013 0.96142338 1 0.473932 0 0.074047 0.511028 0 4.208051 0 +N N45 1 0.24550692 0.46969630 0.03857375 1 0.474187 0 0.074097 0.510848 0 4.207881 0 +N N46 1 0.74619339 0.96972092 0.53856306 1 0.457217 0 0.073342 0.510219 0 4.208548 0 +N N47 1 0.25383961 0.03028995 0.46142204 1 0.457422 0 0.073205 0.510058 0 4.209374 0 +O O48 1 0.97457741 0.17049224 0.83279930 1 -1.243945 0 -0.213687 -0.564262 0 2.41615 0 +O O49 1 0.02541687 0.82951788 0.16719563 1 -1.24398 0 -0.213731 -0.564461 0 2.415701 0 +O O50 1 0.47789700 0.32941874 0.66714306 1 -1.23825 0 -0.213148 -0.563765 0 2.417115 0 +O O51 1 0.52212315 0.67056859 0.33285138 1 -1.238111 0 -0.213182 -0.563911 0 2.416979 0 +O O52 1 0.36914986 0.17195928 0.69409171 1 -1.230132 0 -0.220739 -0.57601 0 2.272073 0 +O O53 1 0.63087306 0.82803492 0.30590457 1 -1.229553 0 -0.220666 -0.575965 0 2.272145 0 +O O54 1 0.73547213 0.32815267 0.80582881 1 -1.225935 0 -0.219205 -0.573325 0 2.275091 0 +O O55 1 0.26453280 0.67184386 0.19416695 1 -1.22566 0 -0.219281 -0.573526 0 2.274882 0 +O O56 1 0.29465734 0.17297357 0.83761708 1 -1.225283 0 -0.214093 -0.560397 0 2.354844 0 +O O57 1 0.70532891 0.82705108 0.16238223 1 -1.2254 0 -0.21407 -0.560299 0 2.355217 0 +O O58 1 0.80518224 0.32701758 0.66233266 1 -1.228394 0 -0.213635 -0.557927 0 2.3544 0 +O O59 1 0.19484247 0.67296612 0.33766201 1 -1.228696 0 -0.213595 -0.558167 0 2.354561 0 +O O60 1 0.40723516 0.32655065 0.81074173 1 -1.21767 0 -0.218354 -0.569493 0 2.270573 0 +O O61 1 0.59277390 0.67344108 0.18925056 1 -1.21764 0 -0.21834 -0.569495 0 2.270474 0 +O O62 1 0.04427447 0.17347715 0.68919271 1 -1.227205 0 -0.219453 -0.570591 0 2.270037 0 +O O63 1 0.95573709 0.82650851 0.31080635 1 -1.22734 0 -0.219557 -0.570584 0 2.27001 0 +O O64 1 0.11705483 0.30208691 0.74058692 1 -1.41277 0 -0.449947 -0.984471 0 2.077286 0 +O O65 1 0.88296281 0.69791512 0.25938931 1 -1.412474 0 -0.449953 -0.984102 0 2.077785 0 +O O66 1 0.65977991 0.19790400 0.75940488 1 -1.414818 0 -0.450521 -0.98449 0 2.076958 0 +O O67 1 0.34023041 0.80209032 0.24058801 1 -1.415065 0 -0.450522 -0.984413 0 2.076905 0 +O O68 1 0.74206249 0.61725960 0.44310009 1 -0.381226 0 -0.072636 -0.249639 0 2.019145 0 +O O69 1 0.77930789 0.51306780 0.38296926 1 -0.394364 0 -0.093328 -0.272993 0 1.92275 0 +O O70 1 0.25795112 0.38273069 0.55688740 1 -0.380856 0 -0.072724 -0.24978 0 2.019358 0 +O O71 1 0.22074848 0.48691176 0.61702603 1 -0.394945 0 -0.093276 -0.27285 0 1.922203 0 +O O72 1 0.30230646 0.88274349 0.05682686 1 -0.380308 0 -0.074297 -0.250777 0 2.019467 0 +O O73 1 0.17542292 0.98690859 0.11699128 1 -0.395995 0 -0.093134 -0.27235 0 1.92333 0 +O O74 1 0.69768026 0.11728400 0.94317153 1 -0.380867 0 -0.07429 -0.250768 0 2.01904 0 +O O75 1 0.82451709 0.01310445 0.88302380 1 -0.397066 0 -0.093129 -0.272412 0 1.924185 0 +O O76 1 0.05304025 0.62224956 0.49888441 1 -0.373319 0 -0.074826 -0.237232 0 1.931269 0 +O O77 1 0.09771877 0.51929083 0.43602518 1 -0.400019 0 -0.085233 -0.277499 0 2.083967 0 +O O78 1 0.90230568 0.48069119 0.56396884 1 -0.399383 0 -0.085388 -0.277743 0 2.083577 0 +O O79 1 0.94699419 0.37774048 0.50110723 1 -0.374019 0 -0.074845 -0.23746 0 1.931542 0 +O O80 1 0.67401507 0.87780588 0.00121163 1 -0.37488 0 -0.074971 -0.236599 0 1.930896 0 +O O81 1 0.55282928 0.98075954 0.06406136 1 -0.409058 0 -0.085008 -0.27768 0 2.083273 0 +O O82 1 0.44708817 0.01929573 0.93599369 1 -0.410575 0 -0.084992 -0.278048 0 2.083272 0 +O O83 1 0.32588364 0.12225904 0.99882851 1 -0.374398 0 -0.075513 -0.237252 0 1.931066 0 +O O84 1 0.78626764 0.60461329 0.93828176 1 -0.401323 0 -0.098915 -0.279277 0 1.858389 0 +O O85 1 0.86355145 0.46272368 0.95066919 1 -0.405747 0 -0.101886 -0.290432 0 1.903105 0 +O O86 1 0.21373711 0.39537239 0.06172521 1 -0.401772 0 -0.099029 -0.279288 0 1.858261 0 +O O87 1 0.13644924 0.53726546 0.04932251 1 -0.405264 0 -0.101828 -0.290209 0 1.902894 0 +O O88 1 0.82812056 0.89537906 0.56217457 1 -0.399414 0 -0.099684 -0.279433 0 1.85731 0 +O O89 1 0.77804734 0.03736170 0.54878973 1 -0.403178 0 -0.100436 -0.2892 0 1.904137 0 +O O90 1 0.17191514 0.10462909 0.43781069 1 -0.399677 0 -0.099496 -0.279325 0 1.85763 0 +O O91 1 0.22199093 0.96264789 0.45120034 1 -0.403086 0 -0.100387 -0.289044 0 1.90463 0 diff --git a/qmof_database/relaxed_structures/qmof-461e21e.cif b/qmof_database/relaxed_structures/qmof-461e21e.cif new file mode 100644 index 0000000000000000000000000000000000000000..e12294bcf618b0e2c62ffae9fa93dae11ef2b00a --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-461e21e.cif @@ -0,0 +1,109 @@ +# generated using pymatgen +data_CuH12C11N3(OF)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.24382434 +_cell_length_b 7.67811853 +_cell_length_c 14.46668553 +_cell_angle_alpha 101.99015275 +_cell_angle_beta 94.26425709 +_cell_angle_gamma 92.00250639 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH12C11N3(OF)3 +_chemical_formula_sum 'Cu2 H24 C22 N6 O6 F6' +_cell_volume 675.63266685 +_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 0.49999459 0.00000861 0.50000598 1 0.933424 -0.644793 1.812648 -0.459 0.946368 -0.758461 2.208537 -0.6 1.036206 -0.851696 2.139568 -0.699 0.755501 0.88896 -0.680875 2.262202 -0.525 +Cu Cu1 1 0.99999092 0.99999281 0.50000058 1 0.915284 0.649458 1.844507 0.464 0.93088 0.763404 2.237103 0.607 1.021842 0.856167 2.168198 0.705 0.750907 0.874526 0.686188 2.287779 0.532 +H H2 1 0.26648243 0.33666714 0.56279483 1 0.36468 2.3e-05 0.911916 0.0 0.347384 7e-06 0.981187 0.0 0.356962 4e-06 0.969903 0.0 0.301232 0.341051 1.3e-05 0.98866 0.0 +H H3 1 0.73353193 0.66333662 0.43718772 1 0.36484 2.3e-05 0.911717 0.0 0.347483 7e-06 0.981027 0.0 0.357056 4e-06 0.969763 0.0 0.301301 0.341149 1.3e-05 0.988502 0.0 +H H4 1 0.22050286 0.16408103 0.71680060 1 0.058184 -2.9e-05 0.918529 0.0 0.074356 -1.8e-05 0.980194 0.0 0.075209 -1.9e-05 0.979276 0.0 0.096998 0.073622 -1.7e-05 0.981075 0.0 +H H5 1 0.77950494 0.83589203 0.28317781 1 0.058095 -2.9e-05 0.918707 0.0 0.074298 -1.8e-05 0.980316 0.0 0.075141 -1.9e-05 0.979421 0.0 0.097055 0.073562 -1.7e-05 0.981198 0.0 +H H6 1 0.06481842 0.34015421 0.69168749 1 0.036648 -6e-06 0.935566 0.0 0.052378 1.7e-05 1.000401 0.0 0.053092 1.8e-05 1.000009 0.0 0.090499 0.051968 2e-05 1.000619 0.0 +H H7 1 0.93518656 0.65982547 0.30828945 1 0.036656 -6e-06 0.935766 0.0 0.05245 1.7e-05 1.000533 0.0 0.053166 1.8e-05 1.000137 0.0 0.090519 0.05204 2e-05 1.000752 0.0 +H H8 1 0.33335181 0.47657214 0.81467337 1 0.058251 8e-06 0.957424 0.0 0.074317 -5e-06 1.023522 0.0 0.075206 -6e-06 1.023584 0.0 0.079387 0.073722 -5e-06 1.023461 0.0 +H H9 1 0.66662335 0.52339445 0.18532054 1 0.058139 8e-06 0.957524 0.0 0.074259 -5e-06 1.023605 0.0 0.075149 -5e-06 1.023665 0.0 0.079374 0.073664 -5e-06 1.023548 0.0 +H H10 1 0.40762033 0.53569684 0.70960562 1 0.056098 -0.000174 0.954763 0.0 0.07453 -0.000141 1.017927 0.0 0.074809 -0.000112 1.019358 0.0 0.0823 0.074474 -0.000168 1.016782 0.0 +H H11 1 0.59236214 0.46431384 0.29039732 1 0.056092 -0.000174 0.954712 0.0 0.07451 -0.000141 1.017968 0.0 0.074789 -0.000112 1.019397 0.0 0.082306 0.074455 -0.000168 1.016823 0.0 +H H12 1 0.73176994 0.45309852 0.79923724 1 0.083417 6e-06 0.99056 0.0 0.102491 0.0 1.05896 0.0 0.102975 -2e-06 1.060877 0.0 0.072265 0.102081 2e-06 1.057735 0.0 +H H13 1 0.26821492 0.54692544 0.20076442 1 0.083454 7e-06 0.990567 0.0 0.102543 0.0 1.058944 0.0 0.103036 -2e-06 1.060853 0.0 0.072299 0.102121 2e-06 1.057732 0.0 +H H14 1 0.67664113 0.28896222 0.69291145 1 0.094507 0.000116 0.984964 0.0 0.113768 4.8e-05 1.050517 0.0 0.115286 2.9e-05 1.050909 0.0 0.077703 0.1127 6.5e-05 1.050249 0.0 +H H15 1 0.32336741 0.71105374 0.30708463 1 0.094634 0.000117 0.984948 0.0 0.113876 4.8e-05 1.050502 0.0 0.115391 2.8e-05 1.050898 0.0 0.077722 0.112811 6.5e-05 1.050228 0.0 +H H16 1 0.60562244 0.24509516 0.80271592 1 0.087817 -2e-06 0.968939 0.0 0.105584 3e-06 1.038192 0.0 0.106898 3e-06 1.038195 0.0 0.074061 0.104581 1e-06 1.038289 0.0 +H H17 1 0.39439540 0.75491554 0.19728270 1 0.087778 -2e-06 0.968978 0.0 0.105552 3e-06 1.038216 0.0 0.106861 3e-06 1.038232 0.0 0.074028 0.10455 0.0 1.038309 0.0 +H H18 1 0.53072360 0.07111045 0.22453723 1 0.108354 -0.00017 0.94585 0.0 0.115313 -0.000137 1.011091 0.0 0.118729 -8.5e-05 1.008649 0.0 0.109512 0.112863 -0.000181 1.012903 0.0 +H H19 1 0.46927916 0.92889111 0.77547373 1 0.108304 -0.00017 0.945939 0.0 0.115338 -0.000137 1.011103 0.0 0.118716 -8.5e-05 1.0087 0.0 0.109513 0.112887 -0.000181 1.012917 0.0 +H H20 1 0.50209301 0.12933161 0.06082657 1 0.097343 9.5e-05 0.95783 0.0 0.103676 8.5e-05 1.026502 0.0 0.106767 5.5e-05 1.024795 0.0 0.101517 0.101464 0.000108 1.027847 0.0 +H H21 1 0.49791468 0.87067273 0.93918969 1 0.097443 9.5e-05 0.95814 0.0 0.103886 8.5e-05 1.026604 0.0 0.106977 5.5e-05 1.024897 0.0 0.101597 0.101672 0.000108 1.027949 0.0 +H H22 1 0.85979909 0.30322737 0.09945829 1 0.100349 -0.000103 0.960536 0.0 0.104491 -7.8e-05 1.031921 0.0 0.107698 -5e-05 1.029969 0.0 0.101077 0.10214 -0.000101 1.033498 0.0 +H H23 1 0.14020117 0.69678611 0.90054970 1 0.100242 -0.000103 0.960575 0.0 0.104444 -7.8e-05 1.031918 0.0 0.10765 -5e-05 1.029965 0.0 0.101031 0.102089 -0.000101 1.0335 0.0 +H H24 1 0.88932183 0.24027087 0.26269371 1 0.108243 0.000211 0.945862 0.0 0.115752 0.000162 1.009827 0.0 0.118916 0.000114 1.008121 0.0 0.109847 0.113561 0.000201 1.011001 0.0 +H H25 1 0.11068174 0.75974390 0.73731176 1 0.108222 0.000211 0.945707 0.0 0.115665 0.000162 1.00976 0.0 0.118831 0.000114 1.008052 0.0 0.109835 0.113477 0.000202 1.010932 0.0 +C C26 1 0.22628380 0.28654419 0.68898462 1 0.152502 7e-05 3.604425 0.0 0.097793 4.3e-05 3.88107 0.0 0.105763 3.4e-05 3.885745 0.0 -0.081822 0.092416 5.2e-05 3.877387 0.0 +C C27 1 0.77371831 0.71344225 0.31099846 1 0.152393 7e-05 3.604771 0.0 0.097682 4.3e-05 3.881404 0.0 0.105651 3.4e-05 3.886076 0.0 -0.081892 0.092303 5.2e-05 3.877727 0.0 +C C28 1 0.39451385 0.42302893 0.74558476 1 -0.11277 -0.000171 3.73859 0.0 -0.145849 -0.000147 3.994554 0.0 -0.148012 -0.00011 4.010047 0.0 -0.180866 -0.144167 -0.000174 3.983476 0.0 +C C29 1 0.60547709 0.57696033 0.25440931 1 -0.11242 -0.000169 3.738523 0.0 -0.145656 -0.000146 3.994683 0.0 -0.147813 -0.000111 4.010164 0.0 -0.180845 -0.143974 -0.000174 3.983595 0.0 +C C30 1 0.61465457 0.34863113 0.76074798 1 -0.28086 0.000121 3.706377 0.0 -0.352255 4.6e-05 3.946624 0.0 -0.354478 2.1e-05 3.957339 0.0 -0.262041 -0.350499 7.1e-05 3.939297 0.0 +C C31 1 0.38535195 0.65137821 0.23925080 1 -0.28112 0.000119 3.706538 0.0 -0.352512 4.6e-05 3.946873 0.0 -0.354744 2.2e-05 3.957582 0.0 -0.26212 -0.350741 7.1e-05 3.939552 0.0 +C C32 1 0.22704256 0.10750344 0.34922856 1 0.658162 8.9e-05 3.848871 0.0 0.621666 1.6e-05 4.135759 0.0 0.663036 9e-06 4.128178 0.0 0.226388 0.593656 4e-06 4.139586 0.0 +C C33 1 0.77293921 0.89249527 0.65077448 1 0.657951 9.1e-05 3.849242 0.0 0.621356 1.8e-05 4.13618 0.0 0.662726 1.2e-05 4.1286 0.0 0.226104 0.593346 7e-06 4.140006 0.0 +C C34 1 0.21119670 0.15096500 0.25262020 1 -0.0401 0.000123 3.70983 0.0 -0.020134 0.000176 3.935693 0.0 -0.027776 0.000185 3.956097 0.0 -0.00428 -0.015109 0.000193 3.922286 0.0 +C C35 1 0.78880771 0.84903645 0.74738390 1 -0.040281 0.000128 3.709846 0.0 -0.020181 0.000177 3.935553 0.0 -0.027829 0.000183 3.955963 0.0 -0.004244 -0.015165 0.000194 3.922168 0.0 +C C36 1 0.38467211 0.12161640 0.19627145 1 -0.052143 0.000578 3.703237 0.001 -0.0769 0.000501 3.957315 0.001 -0.076322 0.000306 3.976318 0.001 -0.072369 -0.077316 0.000633 3.944645 0.001 +C C37 1 0.61532263 0.87838509 0.80373647 1 -0.051765 0.000574 3.702888 0.001 -0.076632 0.0005 3.95696 0.001 -0.07602 0.000308 3.975975 0.001 -0.072323 -0.077045 0.000633 3.944289 0.001 +C C38 1 0.36818938 0.15420971 0.10507038 1 -0.060834 0.000801 3.728187 0.001 -0.091235 0.000445 3.988072 0.001 -0.093047 0.000344 4.009052 0.0 -0.084628 -0.09003 0.00053 3.973913 0.001 +C C39 1 0.63180380 0.84579319 0.89494248 1 -0.06138 0.000804 3.728572 0.001 -0.091881 0.000447 3.988499 0.001 -0.093691 0.000344 4.009459 0.0 -0.08483 -0.090678 0.00053 3.974353 0.001 +C C40 1 0.17807389 0.21794649 0.07017863 1 -0.122841 -0.000391 3.806067 0.0 -0.108538 -0.000251 4.052901 0.0 -0.11437 -0.000231 4.075861 0.0 -0.027828 -0.104588 -0.000271 4.037696 0.0 +C C41 1 0.82193906 0.78206439 0.92983090 1 -0.122766 -0.000395 3.806153 0.0 -0.10842 -0.000255 4.053022 0.0 -0.114257 -0.000233 4.075981 0.0 -0.027783 -0.104466 -0.000272 4.037821 0.0 +C C42 1 0.00535291 0.25030745 0.12657088 1 -0.063366 -0.000312 3.734846 0.0 -0.0952 -0.00024 3.999061 0.0 -0.096764 -9.8e-05 4.019436 0.0 -0.08419 -0.094209 -0.000359 3.985478 0.0 +C C43 1 0.99463774 0.74970594 0.87343401 1 -0.063359 -0.000306 3.735317 0.0 -0.095262 -0.000238 3.999537 0.0 -0.096817 -9.8e-05 4.019904 0.0 -0.08421 -0.094263 -0.000359 3.985943 0.0 +C C44 1 0.02181977 0.21594810 0.21759084 1 -0.054683 -0.001206 3.692414 -0.001 -0.078298 -0.000877 3.943415 -0.001 -0.077813 -0.000689 3.962313 -0.001 -0.075017 -0.07866 -0.001003 3.93072 -0.001 +C C45 1 0.97817734 0.78406675 0.78241995 1 -0.054484 -0.001211 3.692502 -0.001 -0.078103 -0.000878 3.943495 -0.001 -0.07762 -0.000688 3.962397 -0.001 -0.074906 -0.078464 -0.001003 3.930799 -0.001 +C C46 1 0.16643693 0.26016845 0.97327097 1 0.782814 -4e-06 3.635973 0.0 0.700963 -9e-06 3.982992 0.0 0.732269 -5e-06 3.957487 0.0 0.305334 0.678804 -1.4e-05 4.001108 0.0 +C C47 1 0.83358363 0.73983589 0.02674296 1 0.783538 -4e-06 3.634769 0.0 0.701565 -9e-06 3.981973 0.0 0.732888 -6e-06 3.95645 0.0 0.30547 0.679378 -1.4e-05 4.000147 0.0 +N N48 1 0.23972038 0.83198400 0.47516612 1 -0.543437 -0.000432 2.910505 0.0 -0.597244 -0.00066 3.304331 -0.001 -0.652424 -0.000546 3.317578 -0.001 -0.356656 -0.563812 -0.000741 3.298652 -0.001 +N N49 1 0.76027504 0.16800002 0.52483169 1 -0.543435 -0.000417 2.909589 0.0 -0.597184 -0.000654 3.303356 -0.001 -0.652392 -0.000541 3.316624 -0.001 -0.356526 -0.563733 -0.000734 3.297663 -0.001 +N N50 1 0.24169683 0.69552883 0.50466358 1 0.431045 0.000566 4.119361 0.001 0.478547 0.000263 4.429286 0.001 0.501968 0.000448 4.460572 0.001 0.107874 0.463425 0.000107 4.408944 0.0 +N N51 1 0.75831103 0.30447510 0.49532984 1 0.431016 0.000551 4.118696 0.001 0.478505 0.000262 4.428592 0.001 0.501926 0.000448 4.459859 0.001 0.107739 0.463384 0.000106 4.40826 0.0 +N N52 1 0.24331003 0.56190018 0.52992296 1 -0.291765 -0.001794 2.407094 -0.002 -0.309761 -0.001487 2.640554 -0.002 -0.318833 -0.001475 2.648843 -0.002 -0.134219 -0.305551 -0.001659 2.636275 -0.002 +N N53 1 0.75669569 0.43806492 0.47005661 1 -0.29165 -0.001764 2.407475 -0.002 -0.309633 -0.001486 2.640924 -0.002 -0.318688 -0.001475 2.649209 -0.002 -0.134102 -0.305428 -0.001657 2.63664 -0.002 +O O54 1 0.41550793 0.09089051 0.38544522 1 -0.584937 -0.068939 2.101257 -0.09 -0.552787 -0.049004 2.373249 -0.071 -0.595087 -0.03919 2.365775 -0.06 -0.308996 -0.524249 -0.05417 2.378409 -0.075 +O O55 1 0.58447212 0.90910696 0.61456386 1 -0.584747 -0.068927 2.101325 -0.09 -0.552565 -0.048997 2.373337 -0.071 -0.594857 -0.039183 2.365848 -0.06 -0.308706 -0.524029 -0.054163 2.378499 -0.075 +O O56 1 0.04960573 0.09044991 0.38538743 1 -0.588908 0.068972 2.12327 0.09 -0.557866 0.048956 2.398759 0.071 -0.60081 0.038969 2.391686 0.059 -0.30862 -0.529119 0.054439 2.403465 0.076 +O O57 1 0.95036677 0.90952598 0.61460598 1 -0.588874 0.068962 2.12349 0.09 -0.557724 0.048948 2.39894 0.071 -0.600675 0.038962 2.391877 0.059 -0.308575 -0.528974 0.054432 2.403639 0.076 +O O58 1 0.27067420 0.23022817 0.59064268 1 -0.609594 -0.000381 2.176747 -0.001 -0.577655 -0.000167 2.44231 0.0 -0.598613 -0.000144 2.426441 0.0 -0.414198 -0.562298 -0.000213 2.453226 0.0 +O O59 1 0.72934635 0.76977163 0.40934105 1 -0.609674 -0.000383 2.1767 -0.001 -0.577676 -0.000167 2.442386 0.0 -0.598603 -0.000144 2.42645 0.0 -0.414247 -0.562323 -0.000212 2.453304 0.0 +F F60 1 0.27186612 0.14093215 0.91042546 1 -0.271502 6e-06 1.16418 0.0 -0.221414 7e-06 1.327394 0.0 -0.233079 4e-06 1.313754 0.0 -0.094525 -0.213017 1e-05 1.33678 0.0 +F F61 1 0.72819639 0.85910291 0.08958828 1 -0.271701 7e-06 1.163949 0.0 -0.221634 7e-06 1.327232 0.0 -0.233303 4e-06 1.313591 0.0 -0.094712 -0.213231 1e-05 1.336631 0.0 +F F62 1 0.26248343 0.42491077 0.97508906 1 -0.269657 -1.7e-05 1.138061 0.0 -0.224757 -1.9e-05 1.294599 0.0 -0.234785 -1.7e-05 1.278684 0.0 -0.104922 -0.217558 -2.3e-05 1.305669 0.0 +F F63 1 0.73748384 0.57511597 0.02492198 1 -0.269854 -1.7e-05 1.137879 0.0 -0.224837 -1.8e-05 1.294365 0.0 -0.23487 -1.6e-05 1.27845 0.0 -0.10486 -0.217629 -2.3e-05 1.305447 0.0 +F F64 1 0.96122658 0.26091692 0.93426963 1 -0.255396 -7e-06 1.160668 0.0 -0.211842 -7e-06 1.322132 0.0 -0.222497 -4e-06 1.30801 0.0 -0.094125 -0.204197 -1.1e-05 1.331915 0.0 +F F65 1 0.03879042 0.73905269 0.06573775 1 -0.255615 -6e-06 1.160393 0.0 -0.212034 -8e-06 1.321906 0.0 -0.222693 -4e-06 1.307778 0.0 -0.094112 -0.204382 -1.1e-05 1.331701 0.0 diff --git a/qmof_database/relaxed_structures/qmof-47ad2b5.cif b/qmof_database/relaxed_structures/qmof-47ad2b5.cif new file mode 100644 index 0000000000000000000000000000000000000000..e9053aff88b49a159c08a65a6bec1273dda9ce24 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-47ad2b5.cif @@ -0,0 +1,101 @@ +# generated using pymatgen +data_H26Pd5(C11O8)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.25487510 +_cell_length_b 9.63243315 +_cell_length_c 10.65088017 +_cell_angle_alpha 94.35040374 +_cell_angle_beta 114.01267733 +_cell_angle_gamma 114.22112663 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural H26Pd5(C11O8)2 +_chemical_formula_sum 'H26 Pd5 C22 O16' +_cell_volume 756.62529436 +_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_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 0.10785949 0.43139565 0.83479131 1 0 0.10433 0.162949 0 0.992129 0 +H H1 1 0.89213950 0.56860399 0.16520860 1 0 0.104322 0.162915 0 0.99207 0 +H H2 1 0.11100928 0.34807528 0.68011632 1 0 0.098842 0.149897 0 0.99186 0 +H H3 1 0.88898906 0.65192318 0.31988423 1 0 0.098855 0.149894 0 0.991862 0 +H H4 1 0.29640872 0.40892418 0.85493492 1 0 0.104007 0.165203 0 0.994062 0 +H H5 1 0.70359091 0.59107665 0.14506436 1 0 0.103987 0.165165 0 0.994098 0 +H H6 1 0.97948763 0.07366621 0.59814108 1 0 0.101614 0.150699 0 1.025341 0 +H H7 1 0.02051255 0.92633344 0.40186018 1 0 0.101615 0.150681 0 1.025306 0 +H H8 1 0.67384219 0.66477359 0.55698033 1 0 0.10189 0.152357 0 0.990738 0 +H H9 1 0.32615917 0.33522605 0.44302134 1 0 0.101895 0.152389 0 0.990726 0 +H H10 1 0.88179352 0.72716684 0.55474358 1 0 0.101792 0.155444 0 0.993229 0 +H H11 1 0.11820904 0.27283280 0.44525945 1 0 0.101787 0.155463 0 0.993205 0 +H H12 1 0.73907473 0.80656401 0.46370355 1 0 0.097073 0.157087 0 1.01686 0 +H H13 1 0.26092717 0.19343444 0.53629917 1 0 0.097079 0.157121 0 1.016833 0 +H H14 1 0.55775884 0.21605936 0.53605507 1 0 0.098871 0.15746 0 1.000675 0 +H H15 1 0.44223831 0.78393910 0.46394413 1 0 0.098868 0.157455 0 1.000679 0 +H H16 1 0.77772222 0.33169968 0.55490337 1 0 0.106077 0.162702 0 0.977006 0 +H H17 1 0.22227676 0.66829996 0.44509655 1 0 0.106074 0.162708 0 0.976996 0 +H H18 1 0.72830740 0.15813552 0.61280919 1 0 0.098238 0.162748 0 1.015979 0 +H H19 1 0.27168908 0.84186174 0.38718875 1 0 0.098256 0.162777 0 1.015956 0 +H H20 1 0.59793681 0.48800676 0.71113672 1 0 0.096418 0.150527 0 1.001951 0 +H H21 1 0.40206336 0.51199288 0.28886361 1 0 0.096411 0.150508 0 1.001962 0 +H H22 1 0.81461755 0.49575777 0.77042760 1 0 0.09728 0.154562 0 1.018374 0 +H H23 1 0.18538329 0.50424306 0.22957398 1 0 0.097296 0.15456 0 1.018347 0 +H H24 1 0.76686446 0.57543308 0.89345611 1 0 0.105244 0.180827 0 1.014525 0 +H H25 1 0.23313520 0.42456776 0.10654506 1 0 0.105222 0.180821 0 1.014548 0 +Pd Pd26 1 0.00000184 0.00000119 0.00000072 1 0 0.748095 0.463271 0 3.290326 0 +Pd Pd27 1 0.32333425 0.94969398 0.06647129 1 0 0.628783 0.292571 0 3.608508 0 +Pd Pd28 1 0.67666640 0.05030445 0.93352631 1 0 0.628802 0.292578 0 3.608653 0 +Pd Pd29 1 0.33206347 0.03846289 0.83584691 1 0 0.650886 0.329927 0 3.524265 0 +Pd Pd30 1 0.66793667 0.96153674 0.16415153 1 0 0.650878 0.329909 0 3.524277 0 +C C31 1 0.14839612 0.35453309 0.79282414 1 0 -0.240607 -0.481764 0 3.882138 0 +C C32 1 0.85160287 0.64546656 0.20717578 1 0 -0.240585 -0.481681 0 3.882083 0 +C C33 1 0.06450982 0.19306352 0.81192075 1 0 0.110647 0.467797 0 3.998423 0 +C C34 1 0.93549036 0.80693613 0.18808051 1 0 0.110667 0.467827 0 3.998397 0 +C C35 1 0.98449653 0.05543925 0.69906234 1 0 -0.169858 -0.471848 0 3.972354 0 +C C36 1 0.01550484 0.94456039 0.30093934 1 0 -0.169867 -0.471838 0 3.972291 0 +C C37 1 0.88414544 0.89744694 0.69603903 1 0 0.111559 0.472168 0 3.995733 0 +C C38 1 0.11585357 0.10255271 0.30396277 1 0 0.111548 0.472159 0 3.995717 0 +C C39 1 0.78710257 0.76659613 0.55861098 1 0 -0.239001 -0.477439 0 3.871352 0 +C C40 1 0.21289878 0.23340351 0.44138975 1 0 -0.239001 -0.477532 0 3.871332 0 +C C41 1 0.61097544 0.11510906 0.38386370 1 0 0.206397 0.664565 0 4.080521 0 +C C42 1 0.38902117 0.88489059 0.61613445 1 0 0.206322 0.664547 0 4.080553 0 +C C43 1 0.67113693 0.21055240 0.53126139 1 0 -0.242074 -0.516254 0 3.864571 0 +C C44 1 0.32886034 0.78944844 0.46873708 1 0 -0.242082 -0.516276 0 3.864516 0 +C C45 1 0.63523068 0.32195115 0.82775789 1 0 0.204866 0.657376 0 4.092002 0 +C C46 1 0.36476950 0.67804850 0.17224338 1 0 0.204872 0.65736 0 4.092113 0 +C C47 1 0.70700493 0.47843760 0.79666443 1 0 -0.248543 -0.532747 0 3.889333 0 +C C48 1 0.29299591 0.52156324 0.20333715 1 0 -0.248542 -0.532736 0 3.889394 0 +C C49 1 0.20510639 0.82960642 0.86246138 1 0 -0.083176 0.069287 0 4.035801 0 +C C50 1 0.79489493 0.17039321 0.13753746 1 0 -0.083165 0.069287 0 4.035808 0 +C C51 1 0.40432584 0.16001880 0.02928543 1 0 -0.088844 0.049132 0 4.065878 0 +C C52 1 0.59567547 0.83998082 0.97071247 1 0 -0.088837 0.049099 0 4.065991 0 +O O53 1 0.07572292 0.19564248 0.93675784 1 0 -0.304225 -0.360074 0 2.462438 0 +O O54 1 0.92427791 0.80435835 0.06324279 1 0 -0.304236 -0.360089 0 2.462383 0 +O O55 1 0.86988597 0.85085891 0.80234565 1 0 -0.301088 -0.353304 0 2.43486 0 +O O56 1 0.13011370 0.14914193 0.19765646 1 0 -0.301074 -0.353286 0 2.434879 0 +O O57 1 0.44942067 0.07048575 0.28826160 1 0 -0.33544 -0.454069 0 2.352379 0 +O O58 1 0.55057841 0.92951627 0.71173569 1 0 -0.335424 -0.454066 0 2.352298 0 +O O59 1 0.72740960 0.08808599 0.36744453 1 0 -0.340025 -0.47603 0 2.324151 0 +O O60 1 0.27258700 0.91191365 0.63255268 1 0 -0.339976 -0.476039 0 2.324325 0 +O O61 1 0.46900547 0.25517770 0.79803603 1 0 -0.339797 -0.471959 0 2.343847 0 +O O62 1 0.53099284 0.74482075 0.20196263 1 0 -0.3398 -0.471912 0 2.343869 0 +O O63 1 0.74623931 0.26982909 0.88291800 1 0 -0.334348 -0.441671 0 2.310663 0 +O O64 1 0.25376088 0.73017056 0.11708422 1 0 -0.334353 -0.441696 0 2.310634 0 +O O65 1 0.11439626 0.69599383 0.79106715 1 0 -0.168057 -0.141369 0 2.399292 0 +O O66 1 0.88560507 0.30400580 0.20893170 1 0 -0.16806 -0.141371 0 2.399256 0 +O O67 1 0.47899610 0.29426263 0.09580500 1 0 -0.163781 -0.118365 0 2.384798 0 +O O68 1 0.52100521 0.70573699 0.90419290 1 0 -0.163801 -0.118365 0 2.384847 0 diff --git a/qmof_database/relaxed_structures/qmof-496b57a.cif b/qmof_database/relaxed_structures/qmof-496b57a.cif new file mode 100644 index 0000000000000000000000000000000000000000..1208429c4351896a11201116aa284776f7e039cf --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-496b57a.cif @@ -0,0 +1,121 @@ +# generated using pymatgen +data_CdPH13C15N2O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.17058035 +_cell_length_b 9.48213058 +_cell_length_c 11.07809239 +_cell_angle_alpha 101.66770160 +_cell_angle_beta 99.93949206 +_cell_angle_gamma 113.41707827 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdPH13C15N2O5 +_chemical_formula_sum 'Cd2 P2 H26 C30 N4 O10' +_cell_volume 740.11406953 +_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 0.88315023 0.42526210 0.82999269 1 0 1.163621 0 1.6694 0 0 0.969674 0 2.115726 0 0 1.025899 0 2.064719 0 0 0.791248 0.928209 0 2.151577 0 +Cd Cd1 1 0.11684849 0.57473671 0.17000638 1 0 1.163631 0 1.669402 0 0 0.969693 0 2.115731 0 0 1.025916 0 2.064725 0 0 0.791245 0.928227 0 2.151581 0 +P P2 1 0.06601488 0.21135191 0.97722339 1 0 1.501691 0 4.776032 0 0 1.345468 0 5.278485 0 0 1.394233 0 5.240809 0 0 0.341558 1.309467 0 5.305307 0 +P P3 1 0.93398445 0.78864810 0.02277596 1 0 1.50166 0 4.77606 0 0 1.345432 0 5.278519 0 0 1.394197 0 5.240842 0 0 0.34153 1.309432 0 5.305342 0 +H H4 1 0.07480672 0.07522914 0.12220104 1 0 0.428057 0 0.890401 0 0 0.393911 0 0.959362 0 0 0.405697 0 0.942774 0 0 0.295225 0.384704 0 0.972191 0 +H H5 1 0.92519386 0.92477088 0.87779846 1 0 0.428048 0 0.890414 0 0 0.3939 0 0.959379 0 0 0.405686 0 0.94279 0 0 0.295223 0.384694 0 0.972206 0 +H H6 1 0.41100260 0.57034103 0.43596711 1 0 0.108375 0 0.969635 0 0 0.116712 0 1.033914 0 0 0.120049 0 1.032557 0 0 0.103255 0.114288 0 1.035126 0 +H H7 1 0.58899861 0.42966018 0.56403359 1 0 0.108381 0 0.969644 0 0 0.116721 0 1.033917 0 0 0.120055 0 1.032562 0 0 0.103257 0.114296 0 1.035129 0 +H H8 1 0.66036506 0.05914852 0.62758162 1 0 0.078451 0 0.938031 0 0 0.087636 0 1.003124 0 0 0.089967 0 1.000888 0 0 0.118337 0.085642 0 1.005185 0 +H H9 1 0.33963679 0.94085150 0.37241984 1 0 0.078391 0 0.938066 0 0 0.087605 0 1.003124 0 0 0.089948 0 1.000874 0 0 0.118324 0.085602 0 1.005194 0 +H H10 1 0.25796793 0.78256638 0.92691043 1 0 0.094148 0 0.939849 0 0 0.101292 0 1.005026 0 0 0.104244 0 1.001309 0 0 0.122517 0.099099 0 1.007742 0 +H H11 1 0.74203517 0.21743365 0.07309118 1 0 0.094148 0 0.939839 0 0 0.101303 0 1.005008 0 0 0.104256 0 1.001288 0 0 0.122519 0.099109 0 1.007724 0 +H H12 1 0.17612422 0.29416585 0.31765152 1 0 0.126009 0 0.966506 0 0 0.137034 0 1.02373 0 0 0.140305 0 1.022277 0 0 0.110763 0.13451 0 1.024884 0 +H H13 1 0.82387698 0.70583536 0.68234918 1 0 0.126028 0 0.966524 0 0 0.13705 0 1.023749 0 0 0.140322 0 1.022297 0 0 0.110779 0.134527 0 1.024904 0 +H H14 1 0.39611037 0.32996536 0.05042232 1 0 0.128926 0 0.954296 0 0 0.142125 0 1.012541 0 0 0.144202 0 1.013494 0 0 0.101652 0.140517 0 1.012088 0 +H H15 1 0.60388956 0.67003585 0.94957642 1 0 0.128933 0 0.954264 0 0 0.142133 0 1.012505 0 0 0.14421 0 1.01346 0 0 0.101657 0.140527 0 1.012052 0 +H H16 1 0.30123746 0.12926761 0.95013856 1 0 0.127342 0 0.93822 0 0 0.142107 0 0.994487 0 0 0.144516 0 0.994007 0 0 0.104246 0.140169 0 0.995114 0 +H H17 1 0.69876375 0.87073361 0.04986214 1 0 0.12734 0 0.938206 0 0 0.142103 0 0.994472 0 0 0.144513 0 0.993992 0 0 0.104254 0.140165 0 0.995099 0 +H H18 1 0.52656057 0.93812376 0.84769880 1 0 0.126933 0 0.936964 0 0 0.137024 0 0.993237 0 0 0.140637 0 0.991767 0 0 0.1155 0.134314 0 0.994519 0 +H H19 1 0.47344188 0.06187747 0.15230204 1 0 0.12693 0 0.936976 0 0 0.137025 0 0.993246 0 0 0.140639 0 0.991776 0 0 0.115511 0.134315 0 0.994527 0 +H H20 1 0.55344552 0.80483941 0.63813105 1 0 0.096044 0 0.938157 0 0 0.110681 0 0.994359 0 0 0.112895 0 0.993304 0 0 0.110691 0.109227 0 0.994972 0 +H H21 1 0.44655507 0.19516060 0.36186936 1 0 0.096059 0 0.938142 0 0 0.110697 0 0.994345 0 0 0.112911 0 0.993291 0 0 0.110689 0.109243 0 0.994957 0 +H H22 1 0.22299200 0.22279371 0.75684948 1 0 0.089521 0 0.941055 0 0 0.105629 0 1.003935 0 0 0.107288 0 1.003927 0 0 0.097388 0.104629 0 1.003799 0 +H H23 1 0.77700550 0.77720268 0.24314991 1 0 0.089505 0 0.940987 0 0 0.105645 0 1.003827 0 0 0.107303 0 1.003817 0 0 0.097382 0.104645 0 1.003692 0 +H H24 1 0.32761354 0.42142937 0.85769563 1 0 0.099916 0 0.939607 0 0 0.114509 0 1.001046 0 0 0.116355 0 1.001152 0 0 0.097923 0.113241 0 1.000973 0 +H H25 1 0.67238330 0.57856823 0.14230209 1 0 0.099965 0 0.939556 0 0 0.114537 0 1.001027 0 0 0.116383 0 1.001124 0 0 0.097954 0.113269 0 1.000954 0 +H H26 1 0.65955790 0.90343025 0.41377452 1 0 0.106696 0 0.953041 0 0 0.118181 0 1.010893 0 0 0.120937 0 1.010823 0 0 0.108875 0.116156 0 1.011285 0 +H H27 1 0.34044521 0.09656977 0.58622800 1 0 0.106699 0 0.953051 0 0 0.118163 0 1.010931 0 0 0.120921 0 1.010857 0 0 0.108861 0.116138 0 1.011323 0 +H H28 1 0.90419089 0.04346353 0.31030388 1 0 0.114536 0 0.932491 0 0 0.127589 0 0.988104 0 0 0.130225 0 0.986489 0 0 0.116495 0.125831 0 0.988977 0 +H H29 1 0.09580844 0.95653648 0.68969548 1 0 0.114549 0 0.932522 0 0 0.127608 0 0.98813 0 0 0.130245 0 0.986515 0 0 0.116506 0.12585 0 0.989002 0 +C C30 1 0.02038355 0.34323408 0.58612960 1 0 0.128894 0 3.757463 0 0 0.122116 0 3.993677 0 0 0.126696 0 4.016242 0 0 0.118715 0.118731 0 3.979094 0 +C C31 1 0.97961825 0.65676834 0.41387048 1 0 0.128965 0 3.757561 0 0 0.122201 0 3.993741 0 0 0.126782 0 4.016303 0 0 0.118783 0.118822 0 3.979165 0 +C C32 1 0.51852578 0.32631504 0.82582855 1 0 0.669034 0 3.881762 0 0 0.627556 0 4.174232 0 0 0.660478 0 4.169616 0 0 0.185554 0.605361 0 4.176192 0 +C C33 1 0.48147233 0.67368255 0.17417113 1 0 0.669041 0 3.881914 0 0 0.6275 0 4.174442 0 0 0.660419 0 4.169829 0 0 0.185523 0.605304 0 4.176404 0 +C C34 1 0.03244041 0.26564366 0.46608700 1 0 0.032182 0 3.780443 0 0 0.049075 0 4.011833 0 0 0.046681 0 4.036438 0 0 0.000366 0.049684 0 3.996912 0 +C C35 1 0.96755828 0.73435755 0.53391159 1 0 0.032164 0 3.780444 0 0 0.04907 0 4.011818 0 0 0.046676 0 4.036423 0 0 0.000368 0.04968 0 3.996895 0 +C C36 1 0.30487005 0.50619338 0.47885360 1 0 -0.095459 0 3.739413 0 0 -0.118897 0 3.997799 0 0 -0.121736 0 4.019617 0 0 -0.084986 -0.117048 0 3.982835 0 +C C37 1 0.69512742 0.49380542 0.52114532 1 0 -0.095445 0 3.739295 0 0 -0.118884 0 3.99768 0 0 -0.121721 0 4.0195 0 0 -0.084965 -0.117035 0 3.982717 0 +C C38 1 0.76277969 0.11393506 0.57853440 1 0 0.147265 0 3.710603 0 0 0.112846 0 3.969986 0 0 0.12168 0 3.986294 0 0 0.056117 0.106858 0 3.959315 0 +C C39 1 0.23722336 0.88606977 0.42146716 1 0 0.147378 0 3.710309 0 0 0.112941 0 3.969675 0 0 0.121766 0 3.985979 0 0 0.056133 0.10696 0 3.95901 0 +C C40 1 0.27308205 0.73065434 0.83490401 1 0 0.165802 0 3.655788 0 0 0.130293 0 3.916526 0 0 0.139518 0 3.932037 0 0 0.066573 0.124136 0 3.905515 0 +C C41 1 0.72691915 0.26934688 0.16509669 1 0 0.165864 0 3.655818 0 0 0.130347 0 3.916556 0 0 0.139572 0 3.93207 0 0 0.066601 0.124191 0 3.905542 0 +C C42 1 0.30152301 0.58627146 0.60181548 1 0 0.028877 0 3.787036 0 0 0.043872 0 4.019773 0 0 0.041979 0 4.043338 0 0 0.000686 0.04563 0 4.003506 0 +C C43 1 0.69847818 0.41372976 0.39818432 1 0 0.028869 0 3.787052 0 0 0.043863 0 4.019801 0 0 0.041969 0 4.043369 0 0 0.000691 0.04563 0 4.003538 0 +C C44 1 0.17523420 0.35192230 0.41305081 1 0 -0.10873 0 3.71222 0 0 -0.134046 0 3.969174 0 0 -0.137877 0 3.991303 0 0 -0.087713 -0.130989 0 3.954311 0 +C C45 1 0.82476512 0.64808011 0.58694898 1 0 -0.108784 0 3.71214 0 0 -0.134104 0 3.969094 0 0 -0.137935 0 3.991223 0 0 -0.087785 -0.131047 0 3.954234 0 +C C46 1 0.29318541 0.24396534 0.96024743 1 0 -0.438308 0 3.717407 0 0 -0.455644 0 3.963772 0 0 -0.46462 0 3.972473 0 0 -0.176813 -0.44925 0 3.958404 0 +C C47 1 0.70681518 0.75603467 0.03975298 1 0 -0.438306 0 3.717367 0 0 -0.455639 0 3.96372 0 0 -0.464618 0 3.972417 0 0 -0.176809 -0.449245 0 3.958351 0 +C C48 1 0.42368412 0.81635261 0.79103229 1 0 -0.105144 0 3.691097 0 0 -0.118662 0 3.945988 0 0 -0.125458 0 3.966028 0 0 -0.073034 -0.113649 0 3.931751 0 +C C49 1 0.57631770 0.18364742 0.20896737 1 0 -0.105151 0 3.691079 0 0 -0.118684 0 3.945995 0 0 -0.125474 0 3.966024 0 0 -0.073066 -0.11367 0 3.931757 0 +C C50 1 0.43742982 0.74344037 0.67457172 1 0 -0.029193 0 3.663808 0 0 -0.055129 0 3.91134 0 0 -0.052553 0 3.929413 0 0 -0.056077 -0.056277 0 3.898265 0 +C C51 1 0.56257013 0.25656084 0.32542883 1 0 -0.02923 0 3.663787 0 0 -0.055167 0 3.911332 0 0 -0.052591 0 3.929407 0 0 -0.056077 -0.056316 0 3.898257 0 +C C52 1 0.15662194 0.50766020 0.65483458 1 0 0.125153 0 3.76152 0 0 0.118915 0 3.998667 0 0 0.122856 0 4.021531 0 0 0.116887 0.116142 0 3.983362 0 +C C53 1 0.84337677 0.49233861 0.34516449 1 0 0.125186 0 3.761516 0 0 0.118941 0 3.998665 0 0 0.122883 0 4.021529 0 0 0.116889 0.116143 0 3.983391 0 +C C54 1 0.33203830 0.30543337 0.84620260 1 0 -0.197207 0 3.69138 0 0 -0.235977 0 3.939473 0 0 -0.240374 0 3.947916 0 0 -0.162178 -0.233108 0 3.933596 0 +C C55 1 0.66795670 0.69456300 0.15379650 1 0 -0.197277 0 3.691278 0 0 -0.236021 0 3.939353 0 0 -0.240407 0 3.947784 0 0 -0.162217 -0.233152 0 3.933479 0 +C C56 1 0.76432745 0.02779191 0.45994049 1 0 -0.131443 0 3.746244 0 0 -0.145932 0 4.004577 0 0 -0.153512 0 4.026866 0 0 -0.087053 -0.141813 0 3.991444 0 +C C57 1 0.23567192 0.97220809 0.54006157 1 0 -0.131407 0 3.74635 0 0 -0.145879 0 4.004687 0 0 -0.15346 0 4.026981 0 0 -0.087016 -0.141759 0 3.991548 0 +C C58 1 0.89857297 0.10450450 0.40313189 1 0 -0.036441 0 3.661336 0 0 -0.061883 0 3.908796 0 0 -0.059239 0 3.927551 0 0 -0.058103 -0.063517 0 3.897786 0 +C C59 1 0.10143070 0.89549914 0.59686863 1 0 -0.036478 0 3.661577 0 0 -0.061919 0 3.908998 0 0 -0.059276 0 3.927752 0 0 -0.058121 -0.063555 0 3.897991 0 +N N60 1 0.14426111 0.58143622 0.76892237 1 0 -0.365836 0 3.252353 0 0 -0.296338 0 3.521438 0 0 -0.316512 0 3.540618 0 0 -0.322031 -0.282279 0 3.508038 0 +N N61 1 0.85573948 0.41856380 0.23107804 1 0 -0.365878 0 3.252404 0 0 -0.296381 0 3.521502 0 0 -0.316557 0 3.540683 0 0 -0.322042 -0.282313 0 3.508106 0 +N N62 1 0.88574494 0.26651209 0.63870197 1 0 -0.364925 0 3.283269 0 0 -0.294909 0 3.552507 0 0 -0.314248 0 3.570144 0 0 -0.323801 -0.281738 0 3.540071 0 +N N63 1 0.11425256 0.73348670 0.36129876 1 0 -0.365057 0 3.283276 0 0 -0.295061 0 3.552548 0 0 -0.314401 0 3.570189 0 0 -0.323861 -0.28189 0 3.540109 0 +O O64 1 0.04531374 0.36720054 0.98587566 1 0 -0.876117 0 2.049807 0 0 -0.766495 0 2.340503 0 0 -0.798106 0 2.318118 0 0 -0.390266 -0.742534 0 2.356456 0 +O O65 1 0.95468375 0.63279825 0.01412417 1 0 -0.876127 0 2.049771 0 0 -0.766502 0 2.340469 0 0 -0.798114 0 2.318081 0 0 -0.390272 -0.74254 0 2.356421 0 +O O66 1 0.06190467 0.18035488 0.11168484 1 0 -0.785723 0 2.028812 0 0 -0.712295 0 2.264535 0 0 -0.733949 0 2.240337 0 0 -0.391082 -0.695544 0 2.281423 0 +O O67 1 0.93809467 0.81964513 0.88831542 1 0 -0.785692 0 2.02886 0 0 -0.712261 0 2.264584 0 0 -0.733914 0 2.240383 0 0 -0.391061 -0.695509 0 2.281469 0 +O O68 1 0.91848293 0.06829002 0.86515181 1 0 -0.842375 0 1.877172 0 0 -0.771977 0 2.119425 0 0 -0.796357 0 2.100578 0 0 -0.389739 -0.752714 0 2.131617 0 +O O69 1 0.08151580 0.93170878 0.13484817 1 0 -0.84237 0 1.877166 0 0 -0.771969 0 2.119414 0 0 -0.796349 0 2.100567 0 0 -0.389736 -0.752704 0 2.131606 0 +O O70 1 0.59611138 0.43233075 0.77145985 1 0 -0.662957 0 1.939269 0 0 -0.59922 0 2.180992 0 0 -0.627936 0 2.172172 0 0 -0.342626 -0.578969 0 2.186125 0 +O O71 1 0.40388672 0.56766924 0.22854026 1 0 -0.662947 0 1.939383 0 0 -0.599192 0 2.181132 0 0 -0.627908 0 2.172315 0 0 -0.342603 -0.57894 0 2.186266 0 +O O72 1 0.59281939 0.24207824 0.86365268 1 0 -0.647613 0 1.908373 0 0 -0.586841 0 2.140345 0 0 -0.614869 0 2.13208 0 0 -0.335065 -0.56712 0 2.145083 0 +O O73 1 0.40717874 0.75791935 0.13634790 1 0 -0.647584 0 1.908389 0 0 -0.586811 0 2.140402 0 0 -0.614837 0 2.132141 0 0 -0.335054 -0.56709 0 2.145142 0 diff --git a/qmof_database/relaxed_structures/qmof-4ad49e7.cif b/qmof_database/relaxed_structures/qmof-4ad49e7.cif new file mode 100644 index 0000000000000000000000000000000000000000..76d6bfa80a7efc003903fbb3a38381bf261a61cd --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-4ad49e7.cif @@ -0,0 +1,259 @@ +# generated using pymatgen +data_La2Mg3H30C42(NO5)6 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 15.22557753 +_cell_length_b 15.70406796 +_cell_length_c 15.70405634 +_cell_angle_alpha 119.99992841 +_cell_angle_beta 90.00004519 +_cell_angle_gamma 89.99997777 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural La2Mg3H30C42(NO5)6 +_chemical_formula_sum 'La4 Mg6 H60 C84 N12 O60' +_cell_volume 3251.83672123 +_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 +La La0 1 0.75000000 0.33333265 0.66666794 1 2.237725 0 1.446661 1.667603 0 2.61631 0 +La La1 1 0.74999979 0.66666716 0.33333294 1 2.237728 0 1.446689 1.667591 0 2.616313 0 +La La2 1 0.25000037 0.66666790 0.33333201 1 2.237742 0 1.446633 1.667576 0 2.616325 0 +La La3 1 0.24999992 0.33333138 0.66666648 1 2.237744 0 1.446651 1.667578 0 2.616306 0 +Mg Mg4 1 0.99999961 0.50000028 0.50000017 1 1.67213 0 0.786223 1.352411 0 1.409709 0 +Mg Mg5 1 0.00000020 0.00000035 0.50000004 1 1.672847 0 0.786261 1.352446 0 1.409645 0 +Mg Mg6 1 0.00000031 0.49999962 0.99999956 1 1.67275 0 0.786307 1.352478 0 1.409646 0 +Mg Mg7 1 0.49999953 0.50000027 0.49999998 1 1.672139 0 0.786253 1.35244 0 1.409714 0 +Mg Mg8 1 0.49999973 0.49999962 0.99999975 1 1.672843 0 0.786271 1.352455 0 1.409671 0 +Mg Mg9 1 0.50000028 0.00000036 0.50000023 1 1.672761 0 0.786315 1.352474 0 1.409669 0 +H H10 1 0.94781903 0.36849518 0.53523484 1 0.635918 0 0.296473 0.382752 0 0.953884 0 +H H11 1 0.85028384 0.71692840 0.75963609 1 0.119071 0 0.116118 0.126279 0 0.990915 0 +H H12 1 0.94781911 0.16674112 0.63150697 1 0.635004 0 0.296456 0.382732 0 0.953918 0 +H H13 1 0.85028444 0.04270621 0.28307081 1 0.129837 0 0.116107 0.126267 0 0.990914 0 +H H14 1 0.94781914 0.46476560 0.83325957 1 0.641494 0 0.29647 0.382724 0 0.95394 0 +H H15 1 0.85028401 0.24036455 0.95729457 1 0.119041 0 0.116096 0.126245 0 0.990901 0 +H H16 1 0.94781895 0.63150537 0.46476546 1 0.635896 0 0.296466 0.382732 0 0.953915 0 +H H17 1 0.85028371 0.28307215 0.24036413 1 0.119097 0 0.116127 0.126302 0 0.990901 0 +H H18 1 0.94781887 0.83325980 0.36849296 1 0.635014 0 0.296468 0.382756 0 0.95388 0 +H H19 1 0.85028443 0.95729371 0.71692878 1 0.129834 0 0.116102 0.126267 0 0.990921 0 +H H20 1 0.94781885 0.53523495 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-0.32231 -0.580675 0 2.223585 0 +O O203 1 0.35887324 0.38319527 0.57804698 1 -1.173375 0 -0.360316 -0.593771 0 2.264898 0 +O O204 1 0.40490117 0.55664211 0.94455047 1 -1.202017 0 -0.322337 -0.580729 0 2.223871 0 +O O205 1 0.35887399 0.42194933 0.80514883 1 -1.203119 0 -0.360363 -0.59386 0 2.264904 0 +O O206 1 0.40490048 0.05544175 0.61208602 1 -1.205887 0 -0.322331 -0.58065 0 2.223725 0 +O O207 1 0.35887330 0.19484761 0.61680183 1 -1.178242 0 -0.360294 -0.593728 0 2.264948 0 +O O208 1 0.40489903 0.61208804 0.55664409 1 -1.202032 0 -0.322286 -0.580624 0 2.223784 0 +O O209 1 0.35887379 0.61680162 0.42195141 1 -1.173193 0 -0.360309 -0.593746 0 2.264982 0 +O O210 1 0.40489952 0.44335854 0.05544804 1 -1.20205 0 -0.322272 -0.580649 0 2.223907 0 +O O211 1 0.35887436 0.57805121 0.19485101 1 -1.203147 0 -0.360369 -0.593862 0 2.264939 0 +O O212 1 0.40489955 0.94455889 0.38791249 1 -1.205892 0 -0.322364 -0.580677 0 2.223713 0 +O O213 1 0.35887308 0.80515257 0.38319838 1 -1.178223 0 -0.360307 -0.59375 0 2.265011 0 +O O214 1 0.00000013 0.36341860 0.49491773 1 -1.304681 0 -0.616883 -0.819457 0 1.983421 0 +O O215 1 0.00000023 0.13150077 0.63658284 1 -1.303156 0 -0.616855 -0.819427 0 1.983443 0 +O O216 1 0.00000025 0.50508041 0.86850056 1 -1.315799 0 -0.61687 -0.819423 0 1.983543 0 +O O217 1 0.00000008 0.63658195 0.50508184 1 -1.304642 0 -0.616874 -0.819439 0 1.983458 0 +O O218 1 0.00000014 0.86850041 0.36341775 1 -1.303173 0 -0.616875 -0.819474 0 1.983404 0 +O O219 1 0.00000012 0.49491977 0.13149976 1 -1.315797 0 -0.616879 -0.819429 0 1.983495 0 +O O220 1 0.50000013 0.49491815 0.36341817 1 -1.30466 0 -0.616871 -0.819432 0 1.983461 0 +O O221 1 0.50000001 0.63658201 0.13149978 1 -1.303173 0 -0.616875 -0.819463 0 1.98342 0 +O O222 1 0.50000011 0.86849995 0.50508067 1 -1.315807 0 -0.616862 -0.819398 0 1.98352 0 +O O223 1 0.49999958 0.50508239 0.63658178 1 -1.304684 0 -0.616889 -0.819464 0 1.983442 0 +O O224 1 0.49999970 0.36341753 0.86849990 1 -1.303163 0 -0.616873 -0.819437 0 1.983437 0 +O O225 1 0.50000026 0.13150023 0.49491964 1 -1.315794 0 -0.616876 -0.819408 0 1.983528 0 diff --git a/qmof_database/relaxed_structures/qmof-4fd6966.cif b/qmof_database/relaxed_structures/qmof-4fd6966.cif new file mode 100644 index 0000000000000000000000000000000000000000..e14726a1219e6d1fb4409c4fa8c5fec00e2e56ac --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-4fd6966.cif @@ -0,0 +1,188 @@ +# generated using pymatgen +data_ZnH9C16NO8 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.66560608 +_cell_length_b 16.15588679 +_cell_length_c 20.75315377 +_cell_angle_alpha 84.27604359 +_cell_angle_beta 83.52422962 +_cell_angle_gamma 81.69600634 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH9C16NO8 +_chemical_formula_sum 'Zn4 H36 C64 N4 O32' +_cell_volume 1532.48412375 +_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 +Zn Zn0 1 0.60703553 0.11660812 0.53729580 1 0 1.107948 0 1.766546 0 0 0.924453 0 2.245221 0 0 0.97249 0 2.185715 0 1.302001 0 0.719557 0.890892 0 2.286209 0 +Zn Zn1 1 0.26102699 0.38338241 0.96270628 1 0 1.106688 0 1.767822 0 0 0.923233 0 2.246225 0 0 0.971232 0 2.186786 0 1.303895 0 0.718859 0.889685 0 2.287197 0 +Zn Zn2 1 0.39296603 0.88339178 0.46270410 1 0 1.107931 0 1.766573 0 0 0.924437 0 2.245252 0 0 0.972477 0 2.185747 0 1.301984 0 0.719558 0.890875 0 2.286242 0 +Zn Zn3 1 0.73896988 0.61661749 0.03729399 1 0 1.106679 0 1.767773 0 0 0.92323 0 2.246171 0 0 0.971224 0 2.186735 0 1.303886 0 0.718862 0.889684 0 2.287144 0 +H H4 1 0.80350742 0.75766559 0.85423573 1 0 0.409082 0 0.880959 0 0 0.377609 0 0.96125 0 0 0.390278 0 0.943348 0 0.665085 0 0.30445 0.36871 0 0.970918 0 +H H5 1 0.41554659 0.74236565 0.64575515 1 0 0.409119 0 0.881089 0 0 0.378538 0 0.960044 0 0 0.391209 0 0.942097 0 0.665406 0 0.305211 0.369629 0 0.969834 0 +H H6 1 0.19649204 0.24233431 0.14576412 1 0 0.409064 0 0.88097 0 0 0.377591 0 0.961257 0 0 0.390259 0 0.943368 0 0.665083 0 0.304465 0.368692 0 0.970926 0 +H H7 1 0.58445267 0.25763362 0.35424522 1 0 0.40913 0 0.881112 0 0 0.378552 0 0.960035 0 0 0.391222 0 0.942089 0 0.6654 0 0.305216 0.369643 0 0.969853 0 +H H8 1 0.93465106 0.21420982 0.80053559 1 0 0.396125 0 0.888241 0 0 0.36425 0 0.97059 0 0 0.377327 0 0.956082 0 0.653279 0 0.305399 0.355071 0 0.980713 0 +H H9 1 0.94929604 0.28582089 0.69946144 1 0 0.396227 0 0.887145 0 0 0.364342 0 0.969445 0 0 0.377403 0 0.954954 0 0.651365 0 0.305819 0.355184 0 0.979515 0 +H H10 1 0.06535098 0.78579009 0.19946382 1 0 0.396108 0 0.888258 0 0 0.364237 0 0.970599 0 0 0.377313 0 0.956093 0 0.653272 0 0.305383 0.355059 0 0.98072 0 +H H11 1 0.05070312 0.71417964 0.30053837 1 0 0.396226 0 0.887123 0 0 0.364347 0 0.969426 0 0 0.377408 0 0.954934 0 0.651361 0 0.305813 0.355188 0 0.979497 0 +H H12 1 0.61803843 0.82467055 0.70484740 1 0 0.116997 0 0.944712 0 0 0.123911 0 1.00912 0 0 0.128277 0 1.004775 0 0.133517 0 0.11606 0.120747 0 1.012247 0 +H H13 1 0.14779875 0.67538707 0.79513100 1 0 0.11779 0 0.944642 0 0 0.124507 0 1.009068 0 0 0.128905 0 1.004665 0 0.157505 0 0.116438 0.121286 0 1.012268 0 +H H14 1 0.38196391 0.17532873 0.29515206 1 0 0.117001 0 0.944743 0 0 0.123918 0 1.009145 0 0 0.128284 0 1.0048 0 0.133502 0 0.11606 0.120754 0 1.012272 0 +H H15 1 0.85220023 0.32461284 0.20486932 1 0 0.117751 0 0.944671 0 0 0.124468 0 1.009098 0 0 0.128864 0 1.004696 0 0.157495 0 0.116435 0.121247 0 1.012298 0 +H H16 1 0.32317907 0.02786333 0.82419068 1 0 0.110031 0 0.954646 0 0 0.116354 0 1.022564 0 0 0.120578 0 1.018298 0 0.118453 0 0.112369 0.113331 0 1.025586 0 +H H17 1 0.17517132 0.47220003 0.67580933 1 0 0.110835 0 0.954541 0 0 0.117023 0 1.022396 0 0 0.121305 0 1.018072 0 0.119689 0 0.112429 0.11392 0 1.0255 0 +H H18 1 0.67682039 0.97213658 0.17580916 1 0 0.110024 0 0.954609 0 0 0.11635 0 1.022524 0 0 0.120574 0 1.018256 0 0.118449 0 0.112354 0.113326 0 1.025546 0 +H H19 1 0.82482795 0.52779925 0.32419103 1 0 0.110837 0 0.954519 0 0 0.117027 0 1.022366 0 0 0.121308 0 1.018042 0 0.119685 0 0.112415 0.113924 0 1.025471 0 +H H20 1 0.01059371 0.21213810 0.45742500 1 0 0.085987 0 0.954169 0 0 0.093616 0 1.019756 0 0 0.096364 0 1.016892 0 0.134571 0 0.116935 0.091549 0 1.021927 0 +H H21 1 0.67993180 0.28781728 0.04257683 1 0 0.085808 0 0.954048 0 0 0.09325 0 1.019867 0 0 0.095982 0 1.017022 0 0.132306 0 0.117281 0.091215 0 1.021971 0 +H H22 1 0.98940678 0.78786306 0.54257530 1 0 0.085956 0 0.954165 0 0 0.093582 0 1.019742 0 0 0.096329 0 1.01688 0 0.134555 0 0.116917 0.091513 0 1.021915 0 +H H23 1 0.32006766 0.71218263 0.95742301 1 0 0.085807 0 0.954047 0 0 0.093247 0 1.019872 0 0 0.095978 0 1.017028 0 0.132304 0 0.117273 0.091212 0 1.021976 0 +H H24 1 0.15121940 0.35404565 0.44562532 1 0 0.121358 0 0.959118 0 0 0.130279 0 1.018832 0 0 0.1341 0 1.017127 0 0.124271 0 0.111146 0.12753 0 1.02023 0 +H H25 1 0.95075651 0.14592731 0.05435236 1 0 0.120548 0 0.956166 0 0 0.130016 0 1.015629 0 0 0.133843 0 1.013888 0 0.110753 0 0.110377 0.127238 0 1.017113 0 +H H26 1 0.84878139 0.64595488 0.55437502 1 0 0.121368 0 0.959087 0 0 0.130313 0 1.018769 0 0 0.134131 0 1.017073 0 0.124286 0 0.111147 0.127562 0 1.020172 0 +H H27 1 0.04924265 0.85407323 0.94564744 1 0 0.120578 0 0.95619 0 0 0.130041 0 1.015654 0 0 0.133868 0 1.013913 0 0.110813 0 0.110391 0.127261 0 1.017141 0 +H H28 1 0.48770287 0.41754439 0.60283983 1 0 0.107602 0 0.962277 0 0 0.11691 0 1.026546 0 0 0.120018 0 1.02529 0 0.086087 0 0.107462 0.114672 0 1.02763 0 +H H29 1 0.50822956 0.08242794 0.89715594 1 0 0.108217 0 0.961534 0 0 0.116781 0 1.026424 0 0 0.11994 0 1.025101 0 0.108766 0 0.107235 0.114493 0 1.027592 0 +H H30 1 0.51229791 0.58245615 0.39716051 1 0 0.107552 0 0.962366 0 0 0.116884 0 1.026606 0 0 0.119992 0 1.025352 0 0.086101 0 0.107441 0.114646 0 1.027692 0 +H H31 1 0.49177018 0.91757133 0.10284395 1 0 0.108215 0 0.961535 0 0 0.116761 0 1.026445 0 0 0.119918 0 1.025124 0 0.108778 0 0.107242 0.114473 0 1.027612 0 +H H32 1 0.36949323 0.27009280 0.60801590 1 0 0.084033 0 0.937602 0 0 0.093016 0 0.999922 0 0 0.095572 0 0.99771 0 0.112894 0 0.116729 0.091116 0 1.001557 0 +H H33 1 0.24765013 0.22988957 0.89199676 1 0 0.083306 0 0.93612 0 0 0.092151 0 0.998935 0 0 0.094621 0 0.996848 0 0.120818 0 0.11684 0.090332 0 1.000463 0 +H H34 1 0.63050383 0.72990773 0.39198385 1 0 0.084039 0 0.937627 0 0 0.093003 0 0.99997 0 0 0.095566 0 0.997749 0 0.112896 0 0.116733 0.091109 0 1.001588 0 +H H35 1 0.75234962 0.77010970 0.10800313 1 0 0.083299 0 0.936117 0 0 0.092145 0 0.998934 0 0 0.094618 0 0.996848 0 0.120911 0 0.116836 0.090327 0 1.000463 0 +H H36 1 0.76136191 0.52389626 0.55568216 1 0 0.111287 0 0.97925 0 0 0.122176 0 1.040529 0 0 0.125382 0 1.038626 0 0.092248 0 0.106758 0.119879 0 1.041975 0 +H H37 1 0.84100462 0.97608037 0.94433893 1 0 0.11144 0 0.979296 0 0 0.122436 0 1.040353 0 0 0.125658 0 1.038443 0 0.125398 0 0.107231 0.120145 0 1.041775 0 +H H38 1 0.23864127 0.47610365 0.44431827 1 0 0.111289 0 0.979209 0 0 0.122175 0 1.040485 0 0 0.125381 0 1.038582 0 0.092198 0 0.106754 0.119878 0 1.041931 0 +H H39 1 0.15899484 0.02391953 0.05566091 1 0 0.111459 0 0.979289 0 0 0.122465 0 1.040343 0 0 0.125686 0 1.038435 0 0.125411 0 0.107247 0.120175 0 1.041763 0 +C C40 1 0.49878639 0.88679379 0.71104325 1 0 -0.012748 0 3.642632 0 0 -0.056849 0 3.896109 0 0 -0.050336 0 3.911313 0 0.03993 0 -0.056061 -0.060782 0 3.885839 0 +C C41 1 0.09701777 0.61324311 0.78895096 1 0 -0.012477 0 3.641635 0 0 -0.055772 0 3.894696 0 0 -0.049268 0 3.909783 0 0.05139 0 -0.05508 -0.059661 0 3.884518 0 +C C42 1 0.50121307 0.11320612 0.28895659 1 0 -0.012752 0 3.642629 0 0 -0.05685 0 3.896106 0 0 -0.050336 0 3.911308 0 0.039979 0 -0.056062 -0.060783 0 3.885836 0 +C C43 1 0.90298150 0.38675617 0.21104941 1 0 -0.012332 0 3.641617 0 0 -0.055616 0 3.894667 0 0 -0.049108 0 3.909749 0 0.051371 0 -0.05502 -0.059504 0 3.884489 0 +C C44 1 0.36568443 0.93134762 0.65874960 1 0 -0.077363 0 3.691036 0 0 -0.061331 0 3.931455 0 0 -0.071484 0 3.952291 0 0.043891 0 -0.00716 -0.055117 0 3.917767 0 +C C45 1 0.95623040 0.56867484 0.84125753 1 0 -0.077137 0 3.692226 0 0 -0.061966 0 3.933155 0 0 -0.072011 0 3.953777 0 -0.049205 0 -0.008095 -0.055839 0 3.919594 0 +C C46 1 0.63431303 0.06865103 0.34125076 1 0 -0.077443 0 3.691078 0 0 -0.061422 0 3.931521 0 0 -0.071573 0 3.952354 0 0.043929 0 -0.007189 -0.055209 0 3.917833 0 +C C47 1 0.04376828 0.43132569 0.15874275 1 0 -0.077131 0 3.692157 0 0 -0.061963 0 3.933097 0 0 -0.072007 0 3.953715 0 -0.049193 0 -0.008057 -0.055836 0 3.919537 0 +C C48 1 0.21901930 0.01313405 0.66532008 1 0 -0.004248 0 3.611672 0 0 -0.005729 0 3.848238 0 0 -0.002525 0 3.86438 0 -0.023344 0 0.02314 -0.007675 0 3.837491 0 +C C49 1 0.89778374 0.48689729 0.83471027 1 0 -0.007072 0 3.612003 0 0 -0.007698 0 3.849524 0 0 -0.00448 0 3.865638 0 0.026417 0 0.021983 -0.009622 0 3.838774 0 +C C50 1 0.78098093 0.98686522 0.33467932 1 0 -0.00431 0 3.611847 0 0 -0.005782 0 3.848373 0 0 -0.002583 0 3.864525 0 -0.023707 0 0.023144 -0.007728 0 3.837624 0 +C C51 1 0.10221601 0.51310199 0.16528962 1 0 -0.007061 0 3.611975 0 0 -0.007666 0 3.849481 0 0 -0.004446 0 3.865593 0 0.026421 0 0.02197 -0.00959 0 3.838732 0 +C C52 1 0.20276401 0.04777943 0.72584056 1 0 -0.102824 0 3.712377 0 0 -0.089356 0 3.956908 0 0 -0.101024 0 3.979636 0 0.002927 0 -0.013555 -0.081991 0 3.941729 0 +C C53 1 0.97651739 0.45224375 0.77418032 1 0 -0.100699 0 3.712571 0 0 -0.087284 0 3.957249 0 0 -0.099038 0 3.980108 0 0.019816 0 -0.011981 -0.079929 0 3.942072 0 +C C54 1 0.79723774 0.95222110 0.27415881 1 0 -0.102749 0 3.712457 0 0 -0.089282 0 3.956986 0 0 -0.100949 0 3.979716 0 0.00291 0 -0.013535 -0.081918 0 3.941806 0 +C C55 1 0.02348129 0.54775678 0.22581996 1 0 -0.100656 0 3.712528 0 0 -0.087267 0 3.95721 0 0 -0.099022 0 3.980069 0 0.01997 0 -0.01194 -0.079911 0 3.942032 0 +C C56 1 0.33660058 0.00127191 0.77767287 1 0 -0.02615 0 3.662434 0 0 -0.06911 0 3.917588 0 0 -0.06291 0 3.933723 0 -0.008725 0 -0.060574 -0.072675 0 3.906423 0 +C C57 1 0.11564399 0.49877136 0.72233509 1 0 -0.028187 0 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0 -1.155573 0 -0.323133 -0.472039 0 2.320995 0 +O O138 1 0.98117168 0.84748957 0.20243121 1 0 -0.539345 0 2.100456 0 0 -0.487586 0 2.312575 0 0 -0.510119 0 2.298642 0 -1.15615 0 -0.322818 -0.471905 0 2.321743 0 +O O139 1 0.03107796 0.65248832 0.29757131 1 0 -0.539966 0 2.099372 0 0 -0.487765 0 2.311788 0 0 -0.510313 0 2.297845 0 -1.155583 0 -0.323152 -0.472075 0 2.320945 0 diff --git a/qmof_database/relaxed_structures/qmof-5098afc.cif b/qmof_database/relaxed_structures/qmof-5098afc.cif new file mode 100644 index 0000000000000000000000000000000000000000..996a2517e07591cadb3b11d22b6cec69017db258 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-5098afc.cif @@ -0,0 +1,187 @@ +# generated using pymatgen +data_BaH13C15NO5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.07518408 +_cell_length_b 14.51238068 +_cell_length_c 15.14710992 +_cell_angle_alpha 90.00017331 +_cell_angle_beta 89.99995974 +_cell_angle_gamma 89.99863636 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural BaH13C15NO5 +_chemical_formula_sum 'Ba4 H52 C60 N4 O20' +_cell_volume 1555.27138957 +_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 +Ba Ba0 1 0.94184747 0.19236548 0.43938164 1 0 1.637102 0 1.214735 0 0 1.495115 0 1.618621 0 0 1.538034 0 1.573406 0 0 0.997784 1.463448 0 1.650749 0 +Ba Ba1 1 0.55813741 0.80763556 0.93938292 1 0 1.637148 0 1.214645 0 0 1.49514 0 1.618552 0 0 1.53806 0 1.57334 0 0 0.997755 1.463476 0 1.65068 0 +Ba Ba2 1 0.05815817 0.69237686 0.06062312 1 0 1.637045 0 1.214741 0 0 1.495072 0 1.618586 0 0 1.537994 0 1.57337 0 0 0.997752 1.463402 0 1.65071 0 +Ba Ba3 1 0.44184485 0.30762532 0.56062349 1 0 1.637105 0 1.214665 0 0 1.495165 0 1.618476 0 0 1.538083 0 1.573264 0 0 0.997792 1.463499 0 1.650605 0 +H H4 1 0.95136604 0.50161816 0.58883369 1 0 0.091846 0 0.954606 0 0 0.103242 0 1.016761 0 0 0.106665 0 1.014429 0 0 0.107413 0.100683 0 1.018616 0 +H H5 1 0.54866321 0.49837970 0.08883276 1 0 0.091854 0 0.9546 0 0 0.103267 0 1.016745 0 0 0.106672 0 1.01443 0 0 0.107451 0.100707 0 1.018602 0 +H H6 1 0.04863544 0.00162254 0.91116853 1 0 0.091939 0 0.954371 0 0 0.103319 0 1.01656 0 0 0.106745 0 1.014221 0 0 0.107436 0.100759 0 1.018415 0 +H H7 1 0.45136562 0.99838006 0.41117090 1 0 0.092029 0 0.954319 0 0 0.103341 0 1.016564 0 0 0.106816 0 1.014169 0 0 0.107471 0.100779 0 1.018421 0 +H H8 1 0.87659591 0.22177917 0.75199050 1 0 0.103168 0 0.967283 0 0 0.111673 0 1.031224 0 0 0.114852 0 1.029729 0 0 0.106663 0.109391 0 1.032343 0 +H H9 1 0.62341754 0.77822472 0.25198969 1 0 0.103158 0 0.967287 0 0 0.11167 0 1.031226 0 0 0.114851 0 1.029728 0 0 0.106631 0.109384 0 1.032354 0 +H H10 1 0.12339479 0.72177591 0.74800312 1 0 0.103272 0 0.967196 0 0 0.111707 0 1.031206 0 0 0.114887 0 1.029709 0 0 0.106689 0.109424 0 1.03233 0 +H H11 1 0.37659804 0.27822203 0.24801135 1 0 0.103159 0 0.967287 0 0 0.111659 0 1.031249 0 0 0.114839 0 1.029757 0 0 0.106649 0.109379 0 1.032366 0 +H H12 1 0.82845665 0.18288463 0.90950763 1 0 0.087334 0 0.94405 0 0 0.102175 0 0.996595 0 0 0.104896 0 0.995811 0 0 0.100462 0.10021 0 0.997231 0 +H H13 1 0.67154100 0.81711218 0.40951022 1 0 0.087299 0 0.944044 0 0 0.102145 0 0.996586 0 0 0.104867 0 0.995802 0 0 0.100474 0.100182 0 0.997219 0 +H H14 1 0.17153454 0.68289135 0.59048654 1 0 0.087296 0 0.944131 0 0 0.102164 0 0.996644 0 0 0.104884 0 0.995862 0 0 0.100488 0.100202 0 0.997276 0 +H H15 1 0.32846843 0.31710748 0.09049292 1 0 0.087263 0 0.944137 0 0 0.102167 0 0.996622 0 0 0.104891 0 0.995835 0 0 0.100439 0.100201 0 0.997259 0 +H H16 1 0.78619529 0.30887727 0.02077128 1 0 0.087499 0 0.950509 0 0 0.102956 0 1.002713 0 0 0.105483 0 1.002139 0 0 0.099985 0.101097 0 1.003233 0 +H H17 1 0.71380297 0.69112107 0.52077218 1 0 0.087493 0 0.950421 0 0 0.102958 0 1.002625 0 0 0.105487 0 1.002046 0 0 0.09997 0.101098 0 1.003145 0 +H H18 1 0.21380324 0.80888404 0.47922919 1 0 0.087482 0 0.95055 0 0 0.102932 0 1.002766 0 0 0.105454 0 1.002194 0 0 0.099927 0.101075 0 1.003286 0 +H H19 1 0.28619488 0.19111533 0.97923060 1 0 0.087478 0 0.9505 0 0 0.102904 0 1.002752 0 0 0.105427 0 1.002179 0 0 0.099929 0.101048 0 1.003274 0 +H H20 1 0.78712197 0.47210630 0.97282706 1 0 0.103309 0 0.988817 0 0 0.111475 0 1.053744 0 0 0.115377 0 1.051072 0 0 0.105873 0.108557 0 1.055883 0 +H H21 1 0.71286710 0.52789554 0.47282682 1 0 0.10327 0 0.988852 0 0 0.111452 0 1.053764 0 0 0.115352 0 1.051096 0 0 0.105881 0.108555 0 1.055878 0 +H H22 1 0.21288615 0.97210889 0.52717916 1 0 0.103308 0 0.988826 0 0 0.111417 0 1.053812 0 0 0.115318 0 1.051143 0 0 0.105848 0.108504 0 1.055945 0 +H H23 1 0.28711833 0.02788974 0.02717614 1 0 0.103346 0 0.988738 0 0 0.11144 0 1.053746 0 0 0.115343 0 1.051072 0 0 0.105852 0.108529 0 1.055877 0 +H H24 1 0.85922820 0.62629379 0.69485345 1 0 0.095536 0 0.958493 0 0 0.106315 0 1.019458 0 0 0.109448 0 1.018109 0 0 0.103617 0.104072 0 1.020491 0 +H H25 1 0.64079099 0.37370579 0.19484817 1 0 0.095514 0 0.958477 0 0 0.106317 0 1.019418 0 0 0.10945 0 1.01807 0 0 0.103597 0.104073 0 1.020449 0 +H H26 1 0.14077283 0.12629470 0.80515111 1 0 0.095587 0 0.958453 0 0 0.106365 0 1.019411 0 0 0.109499 0 1.018063 0 0 0.103624 0.10412 0 1.020445 0 +H H27 1 0.35922839 0.87370619 0.30515249 1 0 0.095533 0 0.958498 0 0 0.106311 0 1.019462 0 0 0.109444 0 1.018113 0 0 0.103601 0.104066 0 1.020496 0 +H H28 1 0.89029309 0.93002806 0.26090048 1 0 0.042605 0 0.911323 0 0 0.053629 0 0.976476 0 0 0.055569 0 0.971521 0 0 0.126111 0.052038 0 0.980149 0 +H H29 1 0.60971045 0.06997655 0.76090093 1 0 0.042605 0 0.911188 0 0 0.053645 0 0.97633 0 0 0.055588 0 0.971371 0 0 0.126122 0.052054 0 0.980002 0 +H H30 1 0.10970233 0.43002843 0.23908978 1 0 0.042561 0 0.911342 0 0 0.053667 0 0.976398 0 0 0.055603 0 0.97145 0 0 0.126124 0.052076 0 0.980069 0 +H H31 1 0.39028910 0.56997431 0.73909621 1 0 0.042576 0 0.911311 0 0 0.053594 0 0.976468 0 0 0.055531 0 0.971515 0 0 0.126102 0.052003 0 0.980141 0 +H H32 1 0.81359755 0.90567323 0.12811605 1 0 0.11577 0 0.949024 0 0 0.13354 0 1.015403 0 0 0.135193 0 1.014303 0 0 0.124401 0.132222 0 1.016329 0 +H H33 1 0.68641044 0.09432200 0.62811523 1 0 0.115684 0 0.948976 0 0 0.133496 0 1.015323 0 0 0.135151 0 1.014212 0 0 0.124377 0.132177 0 1.016253 0 +H H34 1 0.18640048 0.40567795 0.37187282 1 0 0.115715 0 0.949064 0 0 0.133524 0 1.015398 0 0 0.135176 0 1.014302 0 0 0.124393 0.132205 0 1.016327 0 +H H35 1 0.31359357 0.59432521 0.87188000 1 0 0.115771 0 0.949 0 0 0.133551 0 1.015357 0 0 0.135204 0 1.01426 0 0 0.124414 0.132232 0 1.016288 0 +H H36 1 0.91338101 0.98716295 0.05335535 1 0 0.099308 0 0.941557 0 0 0.117884 0 1.007953 0 0 0.118665 0 1.007398 0 0 0.107442 0.117204 0 1.008456 0 +H H37 1 0.58661862 0.01283135 0.55335367 1 0 0.099328 0 0.941596 0 0 0.117883 0 1.00803 0 0 0.118662 0 1.007479 0 0 0.107457 0.117205 0 1.008532 0 +H H38 1 0.08661162 0.48716562 0.44663837 1 0 0.099314 0 0.941545 0 0 0.117832 0 1.008038 0 0 0.118612 0 1.007485 0 0 0.10743 0.117157 0 1.008535 0 +H H39 1 0.41338090 0.51283709 0.94664397 1 0 0.099319 0 0.941533 0 0 0.117858 0 1.007988 0 0 0.118638 0 1.007436 0 0 0.107441 0.117181 0 1.008489 0 +H H40 1 0.66520363 0.99013706 0.07729264 1 0 0.092073 0 0.957244 0 0 0.11079 0 1.02494 0 0 0.111384 0 1.025132 0 0 0.109269 0.110214 0 1.024958 0 +H H41 1 0.83480444 0.00985663 0.57728889 1 0 0.09205 0 0.95733 0 0 0.110791 0 1.025022 0 0 0.111384 0 1.025214 0 0 0.109276 0.110225 0 1.025029 0 +H H42 1 0.33480440 0.49013678 0.42270175 1 0 0.092119 0 0.957154 0 0 0.11085 0 1.024844 0 0 0.111454 0 1.025026 0 0 0.109297 0.110271 0 1.024863 0 +H H43 1 0.16519805 0.50986585 0.92270676 1 0 0.092106 0 0.95725 0 0 0.110843 0 1.02493 0 0 0.111459 0 1.0251 0 0 0.109285 0.110262 0 1.024952 0 +H H44 1 0.84700950 0.17710354 0.22089705 1 0 0.114548 0 0.951646 0 0 0.132281 0 1.01626 0 0 0.134333 0 1.0142 0 0 0.118777 0.130669 0 1.01789 0 +H H45 1 0.65299411 0.82289405 0.72089702 1 0 0.11454 0 0.951576 0 0 0.132262 0 1.016209 0 0 0.134316 0 1.014146 0 0 0.118762 0.13065 0 1.01784 0 +H H46 1 0.15298276 0.67711038 0.27910766 1 0 0.114544 0 0.951635 0 0 0.132279 0 1.016233 0 0 0.134332 0 1.014172 0 0 0.118766 0.130665 0 1.017863 0 +H H47 1 0.34701709 0.32289594 0.77910349 1 0 0.114531 0 0.951613 0 0 0.132269 0 1.016227 0 0 0.134322 0 1.014166 0 0 0.118762 0.130656 0 1.017856 0 +H H48 1 0.69707621 0.15449253 0.12873226 1 0 0.089801 0 0.967213 0 0 0.109005 0 1.033863 0 0 0.107918 0 1.036712 0 0 0.098864 0.109643 0 1.032003 0 +H H49 1 0.80291623 0.84550752 0.62873093 1 0 0.089767 0 0.967282 0 0 0.108996 0 1.033902 0 0 0.107908 0 1.036752 0 0 0.098875 0.109634 0 1.032042 0 +H H50 1 0.30290867 0.65449035 0.37127040 1 0 0.089811 0 0.967229 0 0 0.108983 0 1.033884 0 0 0.107897 0 1.036733 0 0 0.098881 0.10962 0 1.032025 0 +H H51 1 0.19708679 0.34551006 0.87126899 1 0 0.089811 0 0.96721 0 0 0.108997 0 1.033869 0 0 0.107909 0 1.036715 0 0 0.098891 0.109634 0 1.032009 0 +H H52 1 0.94853819 0.15628263 0.11482594 1 0 0.089028 0 0.961969 0 0 0.108381 0 1.028374 0 0 0.107354 0 1.030838 0 0 0.097324 0.108985 0 1.026747 0 +H H53 1 0.55145992 0.84371669 0.61482799 1 0 0.089013 0 0.962002 0 0 0.10839 0 1.028379 0 0 0.107363 0 1.030843 0 0 0.097317 0.108995 0 1.026752 0 +H H54 1 0.05145367 0.65628340 0.38517739 1 0 0.089188 0 0.962095 0 0 0.108535 0 1.028465 0 0 0.10751 0 1.03093 0 0 0.097384 0.109137 0 1.026836 0 +H H55 1 0.44854601 0.34371912 0.88517259 1 0 0.089165 0 0.962111 0 0 0.108543 0 1.028458 0 0 0.107518 0 1.030923 0 0 0.09739 0.109146 0 1.02683 0 +C C56 1 0.92952644 0.32286818 0.61019131 1 0 0.677471 0 3.920096 0 0 0.627121 0 4.214685 0 0 0.661735 0 4.2051 0 0 0.220191 0.603533 0 4.220392 0 +C C57 1 0.57047874 0.67713319 0.11019221 1 0 0.677177 0 3.920134 0 0 0.626933 0 4.214594 0 0 0.661548 0 4.205008 0 0 0.2201 0.603349 0 4.220299 0 +C C58 1 0.07046779 0.82287013 0.88980656 1 0 0.677696 0 3.920014 0 0 0.627321 0 4.214545 0 0 0.661935 0 4.204952 0 0 0.220323 0.603737 0 4.220258 0 +C C59 1 0.42952623 0.17712689 0.38981316 1 0 0.67754 0 3.92025 0 0 0.627259 0 4.214756 0 0 0.661872 0 4.205167 0 0 0.220295 0.603673 0 4.220466 0 +C C60 1 0.76961370 0.61578216 0.86140536 1 0 0.675936 0 3.921912 0 0 0.628022 0 4.218654 0 0 0.662091 0 4.209817 0 0 0.214713 0.604891 0 4.223842 0 +C C61 1 0.73037979 0.38422069 0.36140734 1 0 0.676132 0 3.922045 0 0 0.628231 0 4.218759 0 0 0.662304 0 4.209917 0 0 0.214901 0.605094 0 4.223946 0 +C C62 1 0.23038784 0.11578013 0.63860248 1 0 0.675672 0 3.922115 0 0 0.627811 0 4.218773 0 0 0.661881 0 4.209939 0 0 0.214675 0.604677 0 4.223955 0 +C C63 1 0.26960657 0.88421816 0.13859995 1 0 0.675609 0 3.921969 0 0 0.627732 0 4.218679 0 0 0.6618 0 4.209847 0 0 0.214683 0.604597 0 4.223857 0 +C C64 1 0.91402885 0.48488449 0.65681760 1 0 -0.066815 0 3.758201 0 0 -0.092795 0 4.01422 0 0 -0.092715 0 4.031971 0 0 -0.076286 -0.092716 0 4.002205 0 +C C65 1 0.58598898 0.51511565 0.15681538 1 0 -0.066888 0 3.758083 0 0 -0.092883 0 4.014158 0 0 -0.092787 0 4.031912 0 0 -0.076387 -0.092806 0 4.002145 0 +C C66 1 0.08596310 0.98488404 0.84318470 1 0 -0.066764 0 3.758102 0 0 -0.0928 0 4.014095 0 0 -0.092719 0 4.031844 0 0 -0.076312 -0.09272 0 4.002083 0 +C C67 1 0.41402958 0.01511421 0.34318688 1 0 -0.066947 0 3.757832 0 0 -0.092851 0 4.013856 0 0 -0.092809 0 4.031591 0 0 -0.076314 -0.092769 0 4.001845 0 +C C68 1 0.90403840 0.39324008 0.68167304 1 0 -0.092572 0 3.701233 0 0 -0.076752 0 3.939362 0 0 -0.081269 0 3.957549 0 0 0.00238 -0.073853 0 3.92717 0 +C C69 1 0.59597515 0.60676083 0.18167240 1 0 -0.092471 0 3.701153 0 0 -0.076775 0 3.939366 0 0 -0.081287 0 3.957545 0 0 0.002365 -0.073878 0 3.927174 0 +C C70 1 0.09595521 0.89324288 0.81832834 1 0 -0.092949 0 3.701593 0 0 -0.076937 0 3.939505 0 0 -0.08145 0 3.957688 0 0 0.002306 -0.074039 0 3.927318 0 +C C71 1 0.40403610 0.10675667 0.31833276 1 0 -0.092591 0 3.701212 0 0 -0.076797 0 3.93932 0 0 -0.08131 0 3.957517 0 0 0.002351 -0.0739 0 3.927132 0 +C C72 1 0.86175309 0.36929609 0.77116137 1 0 0.048159 0 3.723511 0 0 0.056999 0 3.95242 0 0 0.057547 0 3.975407 0 0 0.005471 0.05658 0 3.937042 0 +C C73 1 0.63824478 0.63070442 0.27116079 1 0 0.048111 0 3.723688 0 0 0.057017 0 3.952549 0 0 0.057566 0 3.975535 0 0 0.00548 0.056602 0 3.937161 0 +C C74 1 0.13824169 0.86929742 0.72883994 1 0 0.048268 0 3.723522 0 0 0.05701 0 3.952442 0 0 0.057558 0 3.975427 0 0 0.005416 0.056587 0 3.937072 0 +C C75 1 0.36174975 0.13070391 0.22884511 1 0 0.048171 0 3.723577 0 0 0.056993 0 3.952513 0 0 0.057542 0 3.975495 0 0 0.005432 0.056571 0 3.93714 0 +C C76 1 0.85720140 0.27619979 0.80059127 1 0 -0.113117 0 3.735956 0 0 -0.132575 0 3.98746 0 0 -0.134472 0 4.007091 0 0 -0.08426 -0.131282 0 3.974265 0 +C C77 1 0.64278228 0.72380012 0.30058964 1 0 -0.113112 0 3.736097 0 0 -0.132589 0 3.987576 0 0 -0.134488 0 4.007207 0 0 -0.084259 -0.131297 0 3.974376 0 +C C78 1 0.14279653 0.77620098 0.69940845 1 0 -0.113232 0 3.73601 0 0 -0.132638 0 3.98757 0 0 -0.134534 0 4.007199 0 0 -0.084286 -0.131344 0 3.974377 0 +C C79 1 0.35721617 0.22379751 0.19941323 1 0 -0.113166 0 3.736144 0 0 -0.132649 0 3.987695 0 0 -0.134547 0 4.007328 0 0 -0.084287 -0.131355 0 3.974499 0 +C C80 1 0.83035591 0.25483005 0.88847666 1 0 -0.08474 0 3.816284 0 0 -0.098995 0 4.068569 0 0 -0.101114 0 4.089758 0 0 -0.096784 -0.097444 0 4.05404 0 +C C81 1 0.66964460 0.74516600 0.38847376 1 0 -0.084651 0 3.816328 0 0 -0.098905 0 4.068613 0 0 -0.101025 0 4.089806 0 0 -0.096763 -0.097355 0 4.054081 0 +C C82 1 0.16964024 0.75483617 0.61152168 1 0 -0.084605 0 3.816377 0 0 -0.098866 0 4.068641 0 0 -0.100985 0 4.089831 0 0 -0.096703 -0.097318 0 4.054114 0 +C C83 1 0.33036270 0.24516204 0.11152521 1 0 -0.084599 0 3.816162 0 0 -0.098893 0 4.068427 0 0 -0.101012 0 4.089614 0 0 -0.096653 -0.097343 0 4.053902 0 +C C84 1 0.80559717 0.32593510 0.95120028 1 0 -0.082908 0 3.818695 0 0 -0.096116 0 4.069903 0 0 -0.09746 0 4.090549 0 0 -0.097567 -0.095042 0 4.055686 0 +C C85 1 0.69439900 0.67406460 0.45119981 1 0 -0.082907 0 3.81855 0 0 -0.096126 0 4.069775 0 0 -0.097473 0 4.090417 0 0 -0.09756 -0.095055 0 4.055567 0 +C C86 1 0.19439550 0.82594142 0.54880090 1 0 -0.083026 0 3.818641 0 0 -0.096242 0 4.069869 0 0 -0.097582 0 4.090511 0 0 -0.097631 -0.095173 0 4.055659 0 +C C87 1 0.30560895 0.17405521 0.04880093 1 0 -0.082871 0 3.818467 0 0 -0.096063 0 4.069674 0 0 -0.097405 0 4.090322 0 0 -0.097569 -0.094997 0 4.055465 0 +C C88 1 0.80484587 0.41700213 0.92482772 1 0 -0.129403 0 3.752658 0 0 -0.151368 0 4.007596 0 0 -0.153473 0 4.026185 0 0 -0.094198 -0.149845 0 3.995115 0 +C C89 1 0.69516166 0.58299817 0.42482501 1 0 -0.129355 0 3.75272 0 0 -0.15133 0 4.007653 0 0 -0.153436 0 4.026245 0 0 -0.094181 -0.14982 0 3.995156 0 +C C90 1 0.19514941 0.91700715 0.57517570 1 0 -0.129317 0 3.752558 0 0 -0.151223 0 4.007491 0 0 -0.153327 0 4.026077 0 0 -0.094125 -0.149702 0 3.995006 0 +C C91 1 0.30484510 0.08299025 0.07517811 1 0 -0.129418 0 3.752705 0 0 -0.151319 0 4.007636 0 0 -0.153425 0 4.026225 0 0 -0.094147 -0.149796 0 3.995147 0 +C C92 1 0.83170682 0.44182340 0.83467524 1 0 0.043745 0 3.724062 0 0 0.053202 0 3.953757 0 0 0.054 0 3.977002 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4.127034 0 +C C106 1 0.11527488 0.50610276 0.24139066 1 0 0.4216 0 3.832565 0 0 0.345479 0 4.128832 0 0 0.373399 0 4.129874 0 0 0.184316 0.3268 0 4.127454 0 +C C107 1 0.38472644 0.49390068 0.74139159 1 0 0.421896 0 3.832432 0 0 0.345834 0 4.128663 0 0 0.373755 0 4.129701 0 0 0.184413 0.327153 0 4.127294 0 +C C108 1 0.80638753 0.97715082 0.10514081 1 0 -0.180743 0 3.65904 0 0 -0.284795 0 3.915125 0 0 -0.281438 0 3.925403 0 0 -0.121181 -0.286725 0 3.908222 0 +C C109 1 0.69362050 0.02284571 0.60513582 1 0 -0.180618 0 3.659177 0 0 -0.284733 0 3.91531 0 0 -0.281369 0 3.925586 0 0 -0.121145 -0.286676 0 3.908401 0 +C C110 1 0.19361266 0.47715003 0.39485684 1 0 -0.180649 0 3.658959 0 0 -0.284727 0 3.915032 0 0 -0.281377 0 3.925304 0 0 -0.12114 -0.286658 0 3.908135 0 +C C111 1 0.30638418 0.52284977 0.89485920 1 0 -0.180733 0 3.659029 0 0 -0.284795 0 3.915114 0 0 -0.281459 0 3.925381 0 0 -0.121203 -0.286729 0 3.908223 0 +C C112 1 0.83288933 0.13747805 0.15988601 1 0 -0.170019 0 3.650517 0 0 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3.723857 0 +N N119 1 0.33989019 0.46077349 0.82133485 1 0 -0.097061 0 3.508138 0 0 0.007464 0 3.743114 0 0 -0.014127 0 3.770735 0 0 -0.280626 0.021881 0 3.724059 0 +O O120 1 0.80905627 0.25747367 0.60442974 1 0 -0.736161 0 1.980717 0 0 -0.673552 0 2.222558 0 0 -0.70093 0 2.213335 0 0 -0.39404 -0.654091 0 2.228317 0 +O O121 1 0.69095458 0.74252630 0.10443145 1 0 -0.736037 0 1.980653 0 0 -0.673453 0 2.222456 0 0 -0.700833 0 2.213237 0 0 -0.394013 -0.653993 0 2.228213 0 +O O122 1 0.19094399 0.75747769 0.89557125 1 0 -0.736175 0 1.980781 0 0 -0.673544 0 2.222593 0 0 -0.700923 0 2.213371 0 0 -0.394077 -0.654085 0 2.228352 0 +O O123 1 0.30904296 0.24251935 0.39557279 1 0 -0.736221 0 1.980688 0 0 -0.673611 0 2.222458 0 0 -0.700988 0 2.21324 0 0 -0.394077 -0.65415 0 2.228214 0 +O O124 1 0.06425120 0.33422066 0.55553681 1 0 -0.735865 0 2.004027 0 0 -0.673999 0 2.255354 0 0 -0.701588 0 2.246098 0 0 -0.403885 -0.654389 0 2.261065 0 +O O125 1 0.43575324 0.66577806 0.05553822 1 0 -0.735759 0 2.004084 0 0 -0.67389 0 2.255305 0 0 -0.70148 0 2.246048 0 0 -0.403784 -0.654275 0 2.260999 0 +O O126 1 0.93573259 0.83422103 0.94445713 1 0 -0.735986 0 2.003985 0 0 -0.674153 0 2.255366 0 0 -0.701755 0 2.246129 0 0 -0.403922 -0.654529 0 2.261046 0 +O O127 1 0.56426077 0.16577658 0.44446382 1 0 -0.735948 0 2.004272 0 0 -0.674088 0 2.255534 0 0 -0.701704 0 2.246331 0 0 -0.403967 -0.654464 0 2.261213 0 +O O128 1 0.82302420 0.61840802 0.94172629 1 0 -0.736598 0 1.990618 0 0 -0.678122 0 2.23678 0 0 -0.704734 0 2.227007 0 0 -0.389485 -0.659153 0 2.242787 0 +O O129 1 0.67696493 0.38159303 0.44172959 1 0 -0.736646 0 1.990509 0 0 -0.678183 0 2.236666 0 0 -0.704795 0 2.226889 0 0 -0.389589 -0.659247 0 2.242744 0 +O O130 1 0.17699135 0.11840428 0.55827496 1 0 -0.736496 0 1.990563 0 0 -0.678012 0 2.236674 0 0 -0.704624 0 2.226902 0 0 -0.389482 -0.659059 0 2.24272 0 +O O131 1 0.32297351 0.88158756 0.05826778 1 0 -0.736502 0 1.990503 0 0 -0.677996 0 2.236628 0 0 -0.704608 0 2.226855 0 0 -0.389584 -0.659066 0 2.242724 0 +O O132 1 0.66958655 0.67743487 0.82420431 1 0 -0.699301 0 1.907406 0 0 -0.645064 0 2.141201 0 0 -0.671014 0 2.131612 0 0 -0.388381 -0.626629 0 2.147199 0 +O O133 1 0.83039851 0.32256305 0.32420872 1 0 -0.699436 0 1.907607 0 0 -0.645223 0 2.141437 0 0 -0.671166 0 2.131829 0 0 -0.388529 -0.626783 0 2.147437 0 +O O134 1 0.33040632 0.17743249 0.67580371 1 0 -0.699203 0 1.907585 0 0 -0.645026 0 2.141411 0 0 -0.670976 0 2.131825 0 0 -0.388397 -0.626588 0 2.147408 0 +O O135 1 0.16959652 0.82256937 0.17580962 1 0 -0.69909 0 1.907577 0 0 -0.644897 0 2.141419 0 0 -0.670847 0 2.131834 0 0 -0.38828 -0.626457 0 2.147416 0 +O O136 1 0.91991230 0.05376790 0.32524416 1 0 -0.623057 0 2.044121 0 0 -0.567398 0 2.298032 0 0 -0.592393 0 2.291974 0 0 -0.380355 -0.549913 0 2.301717 0 +O O137 1 0.58008972 0.94623071 0.82523725 1 0 -0.623163 0 2.044031 0 0 -0.567513 0 2.297941 0 0 -0.592508 0 2.291888 0 0 -0.380341 -0.550029 0 2.301626 0 +O O138 1 0.08008316 0.55377801 0.17475888 1 0 -0.622929 0 2.044132 0 0 -0.567265 0 2.298051 0 0 -0.592263 0 2.291997 0 0 -0.380326 -0.549781 0 2.301731 0 +O O139 1 0.41991261 0.44623073 0.67475570 1 0 -0.623131 0 2.044029 0 0 -0.56748 0 2.297942 0 0 -0.592477 0 2.291883 0 0 -0.380395 -0.549994 0 2.301628 0 diff --git a/qmof_database/relaxed_structures/qmof-51bc7ba.cif b/qmof_database/relaxed_structures/qmof-51bc7ba.cif new file mode 100644 index 0000000000000000000000000000000000000000..ce257d52a55c2f20df7cbcf282db23e711f625e0 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-51bc7ba.cif @@ -0,0 +1,157 @@ +# generated using pymatgen +data_AlH7C16Cl2O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.62698153 +_cell_length_b 23.94313309 +_cell_length_c 25.14142331 +_cell_angle_alpha 89.99508644 +_cell_angle_beta 90.41159835 +_cell_angle_gamma 89.70089471 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AlH7C16Cl2O5 +_chemical_formula_sum 'Al4 H28 C64 Cl8 O20' +_cell_volume 3989.04993608 +_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 0.86676928 0.99785759 0.49842785 1 2.502278 0 0.398958 1.641033 0 2.580139 0 +Al Al1 1 0.36639837 0.00399827 0.49886450 1 2.501492 0 0.399568 1.63971 0 2.577734 0 +Al Al2 1 0.14358668 0.49698572 0.00319128 1 2.499038 0 0.399814 1.64275 0 2.575076 0 +Al Al3 1 0.64247431 0.50450304 0.00144902 1 2.499315 0 0.400006 1.641506 0 2.57531 0 +H H4 1 0.10163740 0.06851815 0.52368106 1 0.611824 0 0.34886 0.423623 0 0.870189 0 +H H5 1 0.60425901 0.93192770 0.52078659 1 0.625912 0 0.350735 0.427278 0 0.862959 0 +H H6 1 0.40829440 0.43353479 0.97623777 1 0.622354 0 0.347783 0.422516 0 0.871484 0 +H H7 1 0.91117787 0.57104816 0.98319907 1 0.645551 0 0.350311 0.42756 0 0.862713 0 +H H8 1 0.54055750 0.37839647 0.09188716 1 0.116759 0 0.113991 0.123727 0 0.989782 0 +H H9 1 0.48476225 0.30277613 0.15885974 1 0.10348 0 0.100182 0.10692 0 1.022564 0 +H H10 1 0.15916440 0.39223431 0.14374364 1 0.099459 0 0.114807 0.134468 0 0.984702 0 +H H11 1 0.33601469 0.09941913 0.35555322 1 0.115341 0 0.115623 0.135299 0 0.982277 0 +H H12 1 0.95161091 0.12755356 0.40443550 1 0.094988 0 0.113686 0.122887 0 0.98757 0 +H H13 1 0.98423362 0.20107547 0.33430764 1 0.099667 0 0.101355 0.107977 0 1.015268 0 +H H14 1 0.04476070 0.62169144 0.90637349 1 0.082012 0 0.109472 0.1128 0 1.005876 0 +H H15 1 0.98016701 0.69303567 0.83610545 1 0.130851 0 0.099812 0.106072 0 1.025475 0 +H H16 1 0.65978850 0.60515429 0.85472153 1 0.100399 0 0.112204 0.130859 0 0.992125 0 +H H17 1 0.83527084 0.90444825 0.64503333 1 0.106153 0 0.112934 0.132016 0 0.989743 0 +H H18 1 0.43554977 0.86613045 0.59145806 1 0.097828 0 0.109698 0.113953 0 0.997674 0 +H H19 1 0.46917429 0.79351906 0.66216811 1 0.108435 0 0.104044 0.110248 0 1.005859 0 +H H20 1 0.65405732 0.64648775 0.10336543 1 0.110591 0 0.111696 0.119772 0 0.986481 0 +H H21 1 0.60310377 0.72019041 0.17252965 1 0.087858 0 0.107548 0.114537 0 0.989727 0 +H H22 1 0.07587912 0.57668369 0.14149789 1 0.108027 0 0.117516 0.139252 0 0.984352 0 +H H23 1 0.43924169 0.92572372 0.36052311 1 0.12767 0 0.11778 0.140241 0 0.984261 0 +H H24 1 0.86137892 0.85436194 0.39646581 1 0.116797 0 0.111579 0.120283 0 0.986931 0 +H H25 1 0.91911582 0.78069411 0.32757801 1 0.111424 0 0.107534 0.11417 0 0.99069 0 +H H26 1 0.57125333 0.36805838 0.91224766 1 0.093794 0 0.109717 0.112757 0 1.001551 0 +H H27 1 0.52363866 0.29574165 0.84208778 1 0.095214 0 0.104432 0.110677 0 1.004651 0 +H H28 1 0.17023678 0.40006688 0.85495523 1 0.128994 0 0.11262 0.130564 0 0.989314 0 +H H29 1 0.34292466 0.10116317 0.64672622 1 0.10276 0 0.112443 0.130329 0 0.990838 0 +H H30 1 0.94318039 0.13208823 0.58982558 1 0.107984 0 0.109358 0.112057 0 1.002597 0 +H H31 1 0.99434225 0.20293337 0.66115886 1 0.104246 0 0.104127 0.11104 0 1.007144 0 +C C32 1 0.61616039 0.07016525 0.57030860 1 1.572593 0 0.266218 0.638671 0 4.099198 0 +C C33 1 0.62784241 0.06729563 0.42754244 1 1.568538 0 0.270567 0.639345 0 4.09928 0 +C C34 1 0.12986468 0.93539633 0.42685715 1 1.583309 0 0.270259 0.638713 0 4.094788 0 +C C35 1 0.11587944 0.93175215 0.57019031 1 1.550646 0 0.265973 0.639642 0 4.096526 0 +C C36 1 0.89461558 0.43151106 0.93071802 1 1.571323 0 0.266744 0.641585 0 4.095015 0 +C C37 1 0.87737528 0.43345881 0.07249354 1 1.564178 0 0.269687 0.638909 0 4.094143 0 +C C38 1 0.38130031 0.56614445 0.07396803 1 1.578316 0 0.270998 0.639054 0 4.092189 0 +C C39 1 0.38859390 0.56917968 0.93016893 1 1.589333 0 0.265415 0.638377 0 4.09747 0 +C C40 1 0.85295522 0.38918203 0.11350953 1 -0.019139 0 -0.010321 -0.022119 0 3.980636 0 +C C41 1 0.66224347 0.36440483 0.11813264 1 -0.073139 0 -0.082296 -0.09924 0 3.981743 0 +C C42 1 0.63101969 0.32287628 0.15539920 1 0.044793 0 -0.079595 -0.106152 0 3.952592 0 +C C43 1 0.78653237 0.30651225 0.19093659 1 0.126465 0 -0.000578 0.0843 0 4.088669 0 +C C44 1 0.97679998 0.33287472 0.18636488 1 0.034684 0 0.021137 0.107321 0 4.001252 0 +C C45 1 0.01146763 0.37282330 0.14723589 1 0.040939 0 -0.084359 -0.162322 0 3.957986 0 +C C46 1 0.74940730 0.26553399 0.22988097 1 -0.024775 0 -0.042357 -0.086751 0 4.12024 0 +C C47 1 0.71095721 0.23003885 0.26311512 1 -0.301408 0 -0.041942 -0.085077 0 4.117765 0 +C C48 1 0.68346602 0.18981863 0.30336403 1 0.122879 0 -0.001532 0.082008 0 4.087387 0 +C C49 1 0.50113782 0.15987233 0.30954308 1 0.010666 0 0.021084 0.107655 0 4.003707 0 +C C50 1 0.47826194 0.12139049 0.35060862 1 0.025591 0 -0.084531 -0.162916 0 3.954874 0 +C C51 1 0.64174576 0.10979175 0.38449474 1 0.020964 0 -0.009444 -0.019909 0 3.978888 0 +C C52 1 0.82551835 0.13782311 0.37808940 1 -0.042884 0 -0.082532 -0.100694 0 3.985713 0 +C C53 1 0.84404321 0.17818535 0.33905721 1 0.014133 0 -0.078891 -0.104504 0 3.952071 0 +C C54 1 0.35663610 0.60988100 0.88578796 1 -0.075089 0 -0.011718 -0.024523 0 3.964746 0 +C C55 1 0.16459316 0.63422349 0.87964589 1 -0.005657 0 -0.083585 -0.0944 0 3.992228 0 +C C56 1 0.12830120 0.67370685 0.84058790 1 -0.04647 0 -0.080075 -0.105219 0 3.952778 0 +C C57 1 0.28179677 0.68949019 0.80506464 1 0.150046 0 0.00124 0.086196 0 4.089463 0 +C C58 1 0.47302598 0.66313354 0.81041548 1 0.031564 0 0.022124 0.107102 0 3.997506 0 +C C59 1 0.51117634 0.62443490 0.85071824 1 0.073864 0 -0.08458 -0.158879 0 3.952701 0 +C C60 1 0.24208808 0.73055177 0.76617061 1 0.11065 0 -0.039878 -0.083147 0 4.117101 0 +C C61 1 0.20108526 0.76702205 0.73385590 1 -0.439346 0 -0.040797 -0.084872 0 4.114746 0 +C C62 1 0.17376763 0.80825691 0.69438837 1 0.151278 0 0.000845 0.084542 0 4.085461 0 +C C63 1 0.99515045 0.84068513 0.68921326 1 0.059536 0 0.021157 0.10792 0 4.001652 0 +C C64 1 0.97401329 0.88016530 0.64883894 1 -0.005573 0 -0.085261 -0.160565 0 3.956761 0 +C C65 1 0.13324254 0.88939307 0.61357309 1 0.028547 0 -0.012118 -0.023704 0 3.970038 0 +C C66 1 0.31259318 0.85841404 0.61889663 1 -0.063003 0 -0.083072 -0.096311 0 3.994222 0 +C C67 1 0.33151071 0.81817815 0.65811812 1 -0.023506 0 -0.078145 -0.103344 0 3.949088 0 +C C68 1 0.36636974 0.60782282 0.11776251 1 -0.042385 0 -0.011344 -0.028509 0 3.97741 0 +C C69 1 0.51705159 0.64762495 0.12705019 1 -0.022822 0 -0.081353 -0.095926 0 3.990285 0 +C C70 1 0.48886211 0.68842697 0.16558946 1 -0.011031 0 -0.078987 -0.111032 0 3.946769 0 +C C71 1 0.31207540 0.68998288 0.19676416 1 0.164249 0 -0.000202 0.084999 0 4.086875 0 +C C72 1 0.16615795 0.64770069 0.18833713 1 -0.004151 0 0.020804 0.108049 0 4.009085 0 +C C73 1 0.19147417 0.60789788 0.14885297 1 0.084023 0 -0.082936 -0.156395 0 3.957799 0 +C C74 1 0.27941329 0.73250631 0.23452096 1 0.166547 0 -0.042131 -0.088417 0 4.128061 0 +C C75 1 0.24505109 0.76957963 0.26657363 1 -0.492399 0 -0.042718 -0.089597 0 4.130724 0 +C C76 1 0.20972661 0.81196095 0.30428775 1 0.094547 0 -0.000114 0.084097 0 4.090006 0 +C C77 1 0.35378095 0.85459246 0.31325362 1 0.059218 0 0.020682 0.108749 0 4.010621 0 +C C78 1 0.32493688 0.89427915 0.35265691 1 0.01819 0 -0.083625 -0.15881 0 3.959033 0 +C C79 1 0.14820355 0.89386132 0.38303205 1 -0.020994 0 -0.010976 -0.02628 0 3.977352 0 +C C80 1 0.99951485 0.85364793 0.37323159 1 0.000458 0 -0.081621 -0.098958 0 3.996497 0 +C C81 1 0.03145991 0.81288842 0.33486640 1 -0.049791 0 -0.079159 -0.108988 0 3.948553 0 +C C82 1 0.87313172 0.38849638 0.88806798 1 -0.046559 0 -0.011137 -0.023462 0 3.970045 0 +C C83 1 0.69090634 0.35906635 0.88408458 1 -0.072654 0 -0.083544 -0.0957 0 3.996688 0 +C C84 1 0.66417909 0.31890667 0.84520371 1 0.021076 0 -0.077625 -0.103558 0 3.951497 0 +C C85 1 0.81726167 0.30745423 0.80788719 1 0.171532 0 0.000538 0.084063 0 4.087835 0 +C C86 1 0.00003421 0.33773806 0.81213757 1 0.067108 0 0.021405 0.107679 0 3.999399 0 +C C87 1 0.02867436 0.37728330 0.85212077 1 0.006166 0 -0.084838 -0.158956 0 3.955702 0 +C C88 1 0.78186763 0.26708677 0.76813668 1 -0.310262 0 -0.040406 -0.08375 0 4.114539 0 +C C89 1 0.73639424 0.23178645 0.73518263 1 -0.027677 0 -0.039727 -0.084003 0 4.114398 0 +C C90 1 0.69995571 0.19184484 0.69510303 1 0.100807 0 0.000614 0.085435 0 4.086216 0 +C C91 1 0.51587743 0.16223808 0.69044051 1 0.049715 0 0.021731 0.107381 0 3.998526 0 +C C92 1 0.48538683 0.12347421 0.64986060 1 0.055775 0 -0.085143 -0.158903 0 3.955323 0 +C C93 1 0.64004466 0.11240282 0.61360797 1 -0.015741 0 -0.011432 -0.023217 0 3.96694 0 +C C94 1 0.82384133 0.14106211 0.61808799 1 -0.018324 0 -0.083068 -0.094118 0 3.993676 0 +C C95 1 0.85262775 0.18037971 0.65766003 1 -0.035322 0 -0.07812 -0.105683 0 3.953365 0 +Cl Cl96 1 0.16771484 0.31534752 0.23048766 1 -0.199002 0 0.003597 -0.075424 0 1.55415 0 +Cl Cl97 1 0.30538014 0.17101398 0.26505452 1 -0.196704 0 0.002534 -0.074713 0 1.542721 0 +Cl Cl98 1 0.66126396 0.67985830 0.76610257 1 -0.194805 0 0.005133 -0.073441 0 1.541711 0 +Cl Cl99 1 0.80145385 0.83106412 0.73379877 1 -0.19896 0 0.000764 -0.07504 0 1.517201 0 +Cl Cl100 1 0.95211093 0.64598210 0.22705209 1 -0.204776 0 -0.002099 -0.076841 0 1.492801 0 +Cl Cl101 1 0.56953683 0.85691798 0.27524678 1 -0.200115 0 -0.001139 -0.075739 0 1.495659 0 +Cl Cl102 1 0.18985249 0.32544860 0.76687201 1 -0.197943 0 0.000796 -0.07563 0 1.521143 0 +Cl Cl103 1 0.32674150 0.17438092 0.73593461 1 -0.197099 0 0.000915 -0.075551 0 1.522993 0 +O O104 1 0.77837454 0.05638291 0.54665689 1 -1.265975 0 -0.237546 -0.605989 0 2.383351 0 +O O105 1 0.45872003 0.05993070 0.45027148 1 -1.256678 0 -0.234232 -0.58447 0 2.317842 0 +O O106 1 0.29017836 0.96188417 0.43842094 1 -1.257878 0 -0.231033 -0.579682 0 2.369319 0 +O O107 1 0.94083133 0.95103482 0.55882546 1 -1.251446 0 -0.240722 -0.596729 0 2.315604 0 +O O108 1 0.96123910 0.94106350 0.45054180 1 -1.260776 0 -0.234189 -0.586363 0 2.311031 0 +O O109 1 0.27974743 0.94491813 0.54714888 1 -1.255624 0 -0.237741 -0.605761 0 2.360777 0 +O O110 1 0.44049732 0.05142379 0.55948114 1 -1.254376 0 -0.241536 -0.594937 0 2.298164 0 +O O111 1 0.79182684 0.04201927 0.43902512 1 -1.253588 0 -0.23136 -0.58132 0 2.354188 0 +O O112 1 0.11258527 0.03577752 0.50121492 1 -1.41652 0 -0.448803 -0.987763 0 2.204135 0 +O O113 1 0.61300971 0.96622214 0.50049811 1 -1.430668 0 -0.448068 -0.988352 0 2.200083 0 +O O114 1 0.07006675 0.44983825 0.94230767 1 -1.25261 0 -0.240619 -0.594575 0 2.29992 0 +O O115 1 0.71728857 0.46050501 0.06102854 1 -1.261024 0 -0.231179 -0.581063 0 2.364198 0 +O O116 1 0.54715165 0.56135326 0.04881601 1 -1.259152 0 -0.23415 -0.586975 0 2.316502 0 +O O117 1 0.23000690 0.55600644 0.95557276 1 -1.268357 0 -0.238534 -0.611303 0 2.392039 0 +O O118 1 0.22169450 0.53863643 0.06388049 1 -1.264464 0 -0.231408 -0.580191 0 2.358892 0 +O O119 1 0.56660263 0.55124697 0.94039158 1 -1.258127 0 -0.241481 -0.593045 0 2.290442 0 +O O120 1 0.73093033 0.44621499 0.95316442 1 -1.264104 0 -0.237693 -0.60672 0 2.381661 0 +O O121 1 0.04952953 0.44053485 0.05113392 1 -1.255636 0 -0.235182 -0.585794 0 2.30342 0 +O O122 1 0.39802759 0.46559491 0.99960740 1 -1.426111 0 -0.449015 -0.988238 0 2.202983 0 +O O123 1 0.89731238 0.53537328 0.00091067 1 -1.450124 0 -0.447613 -0.990116 0 2.200025 0 diff --git a/qmof_database/relaxed_structures/qmof-531ae10.cif b/qmof_database/relaxed_structures/qmof-531ae10.cif new file mode 100644 index 0000000000000000000000000000000000000000..df3eb3b9ee647069d8d4c84b9e8b3dcba07192e8 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-531ae10.cif @@ -0,0 +1,81 @@ +# generated using pymatgen +data_CaH4C7O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.76843133 +_cell_length_b 6.72215292 +_cell_length_c 10.20157693 +_cell_angle_alpha 107.78777860 +_cell_angle_beta 93.48796915 +_cell_angle_gamma 107.20890316 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CaH4C7O5 +_chemical_formula_sum 'Ca2 H8 C14 O10' +_cell_volume 354.79827041 +_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 +Ca Ca0 1 0.34316648 0.68481421 0.94863307 1 0 1.555228 0 1.093536 0 0 1.423814 0 1.439636 0 0 1.468513 0 1.394351 0 0 0.904541 1.389472 0 1.472981 0 +Ca Ca1 1 0.65683854 0.31518705 0.05136807 1 0 1.555194 0 1.093597 0 0 1.423842 0 1.439609 0 0 1.468536 0 1.394324 0 0 0.904537 1.389488 0 1.472967 0 +H H2 1 0.30695169 0.59369267 0.40138659 1 0 0.110117 0 0.947894 0 0 0.122202 0 1.003983 0 0 0.125944 0 1.001639 0 0 0.11352 0.119566 0 1.005724 0 +H H3 1 0.69304751 0.40630696 0.59861304 1 0 0.110094 0 0.947907 0 0 0.122179 0 1.003999 0 0 0.125921 0 1.001655 0 0 0.113511 0.119544 0 1.005738 0 +H H4 1 0.36879317 0.75674326 0.65686869 1 0 0.109356 0 0.98348 0 0 0.120216 0 1.044197 0 0 0.123786 0 1.04178 0 0 0.116567 0.117611 0 1.046195 0 +H H5 1 0.63120838 0.24325801 0.34313233 1 0 0.109333 0 0.983518 0 0 0.120198 0 1.044226 0 0 0.123762 0 1.041814 0 0 0.116559 0.117592 0 1.046223 0 +H H6 1 0.75586147 0.63496757 0.80985525 1 0 0.431204 0 0.872468 0 0 0.40146 0 0.934602 0 0 0.412017 0 0.919188 0 0 0.305253 0.393861 0 0.945699 0 +H H7 1 0.24414058 0.36503039 0.19014414 1 0 0.431226 0 0.872449 0 0 0.401482 0 0.934582 0 0 0.412041 0 0.919165 0 0 0.305258 0.393883 0 0.945679 0 +H H8 1 0.72347990 0.86111829 0.80421323 1 0 0.431487 0 0.87197 0 0 0.398878 0 0.93884 0 0 0.409912 0 0.922763 0 0 0.302407 0.390947 0 0.950413 0 +H H9 1 0.27652104 0.13888134 0.19578548 1 0 0.431484 0 0.871972 0 0 0.398872 0 0.938849 0 0 0.40991 0 0.922763 0 0 0.30241 0.390942 0 0.950419 0 +C C10 1 0.98177855 0.95226789 0.42465369 1 0 0.045777 0 3.686428 0 0 0.046707 0 3.916864 0 0 0.047774 0 3.940315 0 0 0.010835 0.045966 0 3.900945 0 +C C11 1 0.01821207 0.04773675 0.57535055 1 0 0.045932 0 3.686341 0 0 0.046788 0 3.916807 0 0 0.047862 0 3.940252 0 0 0.010893 0.046046 0 3.900891 0 +C C12 1 0.09814027 0.79350877 0.36482586 1 0 -0.092076 0 3.721648 0 0 -0.078329 0 3.966581 0 0 -0.084098 0 3.9867 0 0 -0.003285 -0.074247 0 3.952864 0 +C C13 1 0.90186263 0.20650079 0.63517786 1 0 -0.092303 0 3.721878 0 0 -0.078511 0 3.966787 0 0 -0.084282 0 3.986907 0 0 -0.003308 -0.074428 0 3.953073 0 +C C14 1 0.22202778 0.71730454 0.44871233 1 0 -0.059257 0 3.724462 0 0 -0.083542 0 3.977281 0 0 -0.084554 0 3.996602 0 0 -0.075727 -0.082789 0 3.964217 0 +C C15 1 0.77796907 0.28269345 0.55128786 1 0 -0.059129 0 3.724526 0 0 -0.083427 0 3.977338 0 0 -0.084438 0 3.99666 0 0 -0.075695 -0.082673 0 3.964272 0 +C C16 1 0.25666272 0.81017747 0.59432171 1 0 -0.059589 0 3.726053 0 0 -0.088327 0 3.982386 0 0 -0.088182 0 4.001392 0 0 -0.075099 -0.088152 0 3.969466 0 +C C17 1 0.74333315 0.18982716 0.40567782 1 0 -0.059651 0 3.726014 0 0 -0.088394 0 3.982365 0 0 -0.088247 0 4.00137 0 0 -0.075156 -0.088218 0 3.969444 0 +C C18 1 0.83177932 0.01999357 0.34149671 1 0 -0.095385 0 3.682336 0 0 -0.081927 0 3.926195 0 0 -0.088118 0 3.945723 0 0 -0.003968 -0.077413 0 3.912806 0 +C C19 1 0.16821939 0.98000939 0.65850357 1 0 -0.095444 0 3.682419 0 0 -0.081973 0 3.926293 0 0 -0.088168 0 3.945826 0 0 -0.003988 -0.077458 0 3.912906 0 +C C20 1 0.11848725 0.71834250 0.21377186 1 0 0.679231 0 3.907417 0 0 0.619872 0 4.211595 0 0 0.654368 0 4.202613 0 0 0.230064 0.596089 0 4.217127 0 +C C21 1 0.88151008 0.28165216 0.78622865 1 0 0.679311 0 3.907252 0 0 0.619948 0 4.211429 0 0 0.65444 0 4.202453 0 0 0.230112 0.596158 0 4.216965 0 +C C22 1 0.73145893 0.90308455 0.18827643 1 0 0.700308 0 3.875854 0 0 0.648362 0 4.170097 0 0 0.684551 0 4.159586 0 0 0.232048 0.622862 0 4.177127 0 +C C23 1 0.26854549 0.09691507 0.81172143 1 0 0.700394 0 3.875859 0 0 0.648442 0 4.17009 0 0 0.684633 0 4.159577 0 0 0.232105 0.622942 0 4.177121 0 +O O24 1 0.19241718 0.86061670 0.15440608 1 0 -0.662642 0 2.045704 0 0 -0.595672 0 2.278278 0 0 -0.623172 0 2.269818 0 0 -0.320454 -0.575807 0 2.284136 0 +O O25 1 0.80758250 0.13937961 0.84559485 1 0 -0.662638 0 2.045633 0 0 -0.595689 0 2.278218 0 0 -0.623184 0 2.26976 0 0 -0.320487 -0.575819 0 2.284089 0 +O O26 1 0.07493411 0.51112928 0.14947720 1 0 -0.736317 0 2.038075 0 0 -0.672386 0 2.286344 0 0 -0.698977 0 2.274222 0 0 -0.358039 -0.653051 0 2.294331 0 +O O27 1 0.92506732 0.48886702 0.85052184 1 0 -0.736326 0 2.03786 0 0 -0.672391 0 2.286126 0 0 -0.698979 0 2.274009 0 0 -0.358063 -0.65306 0 2.294123 0 +O O28 1 0.70026874 0.01679156 0.11356679 1 0 -0.722198 0 2.006716 0 0 -0.660219 0 2.258432 0 0 -0.688258 0 2.247533 0 0 -0.375827 -0.639845 0 2.266233 0 +O O29 1 0.29972812 0.98320643 0.88643144 1 0 -0.722247 0 2.006721 0 0 -0.660272 0 2.258436 0 0 -0.688313 0 2.247536 0 0 -0.375836 -0.639891 0 2.266225 0 +O O30 1 0.65381149 0.69092845 0.13877857 1 0 -0.741274 0 1.989844 0 0 -0.676872 0 2.239393 0 0 -0.706723 0 2.230018 0 0 -0.371672 -0.655684 0 2.245391 0 +O O31 1 0.34619006 0.30907283 0.86122245 1 0 -0.741333 0 1.989804 0 0 -0.676901 0 2.239347 0 0 -0.706751 0 2.229968 0 0 -0.371704 -0.655711 0 2.245345 0 +O O32 1 0.63253508 0.70512104 0.79424803 1 0 -0.893935 0 1.816523 0 0 -0.84421 0 2.004566 0 0 -0.864758 0 1.971477 0 0 -0.631151 -0.829356 0 2.028085 0 +O O33 1 0.36746697 0.29487692 0.20575137 1 0 -0.893933 0 1.816503 0 0 -0.844222 0 2.004547 0 0 -0.864768 0 1.971454 0 0 -0.631159 -0.829367 0 2.028065 0 diff --git a/qmof_database/relaxed_structures/qmof-5bbcd9f.cif b/qmof_database/relaxed_structures/qmof-5bbcd9f.cif new file mode 100644 index 0000000000000000000000000000000000000000..cb5a3c7a08e566bdd18e2dec25c7b59d205d3f97 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-5bbcd9f.cif @@ -0,0 +1,165 @@ +# generated using pymatgen +data_CdH18C32(NO)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.84129007 +_cell_length_b 11.81713193 +_cell_length_c 12.13752844 +_cell_angle_alpha 64.06929952 +_cell_angle_beta 81.66902724 +_cell_angle_gamma 66.74767672 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH18C32(NO)4 +_chemical_formula_sum 'Cd2 H36 C64 N8 O8' +_cell_volume 1284.11428046 +_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 0.07808686 0.11427022 0.87492139 1 0 1.111098 0 1.682001 0 0 0.918564 0 2.124264 0 0 0.97872 0 2.072215 0 0 0.774293 0.87659 0 2.158958 0 +Cd Cd1 1 0.92191538 0.88572831 0.12507820 1 0 1.111074 0 1.681987 0 0 0.918543 0 2.124243 0 0 0.978699 0 2.072199 0 0 0.774295 0.876571 0 2.158941 0 +H H2 1 0.70980010 0.32808999 0.57602316 1 0 0.124401 0 0.958088 0 0 0.125747 0 1.033568 0 0 0.130851 0 1.029151 0 0 0.108007 0.122027 0 1.036858 0 +H H3 1 0.29019875 0.67191258 0.42397762 1 0 0.124392 0 0.958054 0 0 0.125755 0 1.033508 0 0 0.13086 0 1.029091 0 0 0.108005 0.122031 0 1.036794 0 +H H4 1 0.74371018 0.44525772 0.90489298 1 0 0.104252 0 0.967454 0 0 0.113038 0 1.030463 0 0 0.11631 0 1.028795 0 0 0.101043 0.110652 0 1.031704 0 +H H5 1 0.25628759 0.55474280 0.09510965 1 0 0.104249 0 0.967493 0 0 0.113045 0 1.03049 0 0 0.116317 0 1.028823 0 0 0.101051 0.110659 0 1.031732 0 +H H6 1 0.58204631 0.60739339 0.98303935 1 0 0.083393 0 0.966132 0 0 0.094898 0 1.026168 0 0 0.096659 0 1.027635 0 0 0.096066 0.093633 0 1.025171 0 +H H7 1 0.41794752 0.39261013 0.01696169 1 0 0.083422 0 0.966214 0 0 0.094918 0 1.026253 0 0 0.09668 0 1.027721 0 0 0.096078 0.093653 0 1.025259 0 +H H8 1 0.35828879 0.76430320 0.87612951 1 0 0.0953 0 0.956011 0 0 0.104438 0 1.018008 0 0 0.107164 0 1.017299 0 0 0.098509 0.102456 0 1.018556 0 +H H9 1 0.64170618 0.23569726 0.12386857 1 0 0.095315 0 0.955985 0 0 0.104471 0 1.017975 0 0 0.107201 0 1.017253 0 0 0.098501 0.102486 0 1.018527 0 +H H10 1 0.29829693 0.75640424 0.68971014 1 0 0.103146 0 0.968161 0 0 0.111768 0 1.032248 0 0 0.114132 0 1.032309 0 0 0.101787 0.110067 0 1.032295 0 +H H11 1 0.70169975 0.24359421 0.31028858 1 0 0.103188 0 0.968161 0 0 0.11179 0 1.032255 0 0 0.114154 0 1.032317 0 0 0.101797 0.110088 0 1.032303 0 +H H12 1 0.04366706 0.93901824 0.33461441 1 0 0.128116 0 0.980648 0 0 0.128809 0 1.057882 0 0 0.13395 0 1.053897 0 0 0.104616 0.12517 0 1.060694 0 +H H13 1 0.95633179 0.06098432 0.66538309 1 0 0.128112 0 0.980624 0 0 0.128811 0 1.057842 0 0 0.133953 0 1.053855 0 0 0.104605 0.125178 0 1.060648 0 +H H14 1 0.92396535 0.39885167 0.01972134 1 0 0.102049 0 0.960624 0 0 0.113084 0 1.021051 0 0 0.11607 0 1.01989 0 0 0.105552 0.110893 0 1.021948 0 +H H15 1 0.07603573 0.60114990 0.98027628 1 0 0.102041 0 0.960604 0 0 0.113064 0 1.02105 0 0 0.116049 0 1.019889 0 0 0.105531 0.110872 0 1.021948 0 +H H16 1 0.84709820 0.62078297 0.02876256 1 0 0.089508 0 0.977915 0 0 0.098973 0 1.040905 0 0 0.102048 0 1.039298 0 0 0.09942 0.096693 0 1.042161 0 +H H17 1 0.15290235 0.37921757 0.97123557 1 0 0.089547 0 0.977963 0 0 0.099015 0 1.040937 0 0 0.102089 0 1.039332 0 0 0.099444 0.096736 0 1.04219 0 +H H18 1 0.81154849 0.63668674 0.22983838 1 0 0.085135 0 0.954082 0 0 0.095985 0 1.014361 0 0 0.098802 0 1.012931 0 0 0.097783 0.093939 0 1.015517 0 +H H19 1 0.18845058 0.36331276 0.77015875 1 0 0.085076 0 0.954105 0 0 0.095953 0 1.014359 0 0 0.098762 0 1.012938 0 0 0.097768 0.093909 0 1.015514 0 +H H20 1 0.85346272 0.42754443 0.42393501 1 0 0.098301 0 0.951688 0 0 0.109256 0 1.014027 0 0 0.111966 0 1.013136 0 0 0.103155 0.107316 0 1.014815 0 +H H21 1 0.14653597 0.57245610 0.57606420 1 0 0.098237 0 0.951786 0 0 0.109221 0 1.014091 0 0 0.111934 0 1.013198 0 0 0.103138 0.107281 0 1.014872 0 +H H22 1 0.02867963 0.30061139 0.57604616 1 0 0.080778 0 0.940146 0 0 0.08778 0 1.00763 0 0 0.090101 0 1.004912 0 0 0.119157 0.086019 0 1.009655 0 +H H23 1 0.97132125 0.69939327 0.42395923 1 0 0.080773 0 0.940102 0 0 0.087753 0 1.007628 0 0 0.090067 0 1.00491 0 0 0.119187 0.085991 0 1.009652 0 +H H24 1 0.16067870 0.35010790 0.38418113 1 0 0.120404 0 0.938534 0 0 0.129994 0 0.995606 0 0 0.133312 0 0.995223 0 0 0.113321 0.127602 0 0.996023 0 +H H25 1 0.83932055 0.64989366 0.61582251 1 0 0.120442 0 0.938578 0 0 0.13005 0 0.995635 0 0 0.133369 0 0.995252 0 0 0.113344 0.127654 0 0.996053 0 +H H26 1 0.41140524 0.22983525 0.40224000 1 0 0.096217 0 0.968534 0 0 0.106284 0 1.031405 0 0 0.108175 0 1.031577 0 0 0.10702 0.104901 0 1.031307 0 +H H27 1 0.58859445 0.77016019 0.59776126 1 0 0.096207 0 0.968506 0 0 0.106284 0 1.031374 0 0 0.108178 0 1.031542 0 0 0.107016 0.104897 0 1.031275 0 +H H28 1 0.61935641 0.08108324 0.53789171 1 0 0.107613 0 0.933146 0 0 0.119556 0 0.989718 0 0 0.122427 0 0.988923 0 0 0.109592 0.117508 0 0.990353 0 +H H29 1 0.38064343 0.91891423 0.46210700 1 0 0.107626 0 0.933095 0 0 0.119561 0 0.989678 0 0 0.122432 0 0.988883 0 0 0.109593 0.117511 0 0.990312 0 +H H30 1 0.72355507 0.92568960 0.74638408 1 0 0.10921 0 0.945574 0 0 0.119786 0 1.003778 0 0 0.121985 0 1.004244 0 0 0.108374 0.11821 0 1.003452 0 +H H31 1 0.27644848 0.07430792 0.25361330 1 0 0.10917 0 0.945594 0 0 0.119748 0 1.003794 0 0 0.12195 0 1.004261 0 0 0.108347 0.118171 0 1.003467 0 +H H32 1 0.69695810 0.80853239 0.96992012 1 0 0.113002 0 0.969534 0 0 0.122682 0 1.03174 0 0 0.1261 0 1.028488 0 0 0.110912 0.120365 0 1.033765 0 +H H33 1 0.30304546 0.19146515 0.03008138 1 0 0.113056 0 0.969498 0 0 0.122723 0 1.031719 0 0 0.126142 0 1.028467 0 0 0.110932 0.120404 0 1.033743 0 +H H34 1 0.54310414 0.75642082 0.14659109 1 0 0.107727 0 0.934745 0 0 0.119916 0 0.989084 0 0 0.122534 0 0.989639 0 0 0.110768 0.117959 0 0.988851 0 +H H35 1 0.45690051 0.24357878 0.85341185 1 0 0.107694 0 0.934727 0 0 0.119878 0 0.989081 0 0 0.122497 0 0.989634 0 0 0.110778 0.117919 0 0.988851 0 +H H36 1 0.29370141 0.87803436 0.10585413 1 0 0.095252 0 0.951837 0 0 0.100929 0 1.01736 0 0 0.103912 0 1.014837 0 0 0.117371 0.098482 0 1.019493 0 +H H37 1 0.70630177 0.12196419 0.89414862 1 0 0.095346 0 0.951829 0 0 0.100951 0 1.017421 0 0 0.103938 0 1.014888 0 0 0.117382 0.098542 0 1.01952 0 +C C38 1 0.52345193 0.49946391 0.55458061 1 0 0.183101 0 3.788863 0 0 0.185207 0 4.032544 0 0 0.191538 0 4.050137 0 0 0.118873 0.180946 0 4.020508 0 +C C39 1 0.47654621 0.50053558 0.44541747 1 0 0.183238 0 3.788916 0 0 0.185323 0 4.032623 0 0 0.191656 0 4.050216 0 0 0.118865 0.18106 0 4.020588 0 +C C40 1 0.65006058 0.40264272 0.61173838 1 0 -0.160193 0 3.695382 0 0 -0.191496 0 3.945905 0 0 -0.195249 0 3.963157 0 0 -0.084444 -0.18896 0 3.934446 0 +C C41 1 0.34994051 0.59735886 0.38826089 1 0 -0.160255 0 3.695343 0 0 -0.191591 0 3.945889 0 0 -0.195348 0 3.963141 0 0 -0.084449 -0.18904 0 3.934431 0 +C C42 1 0.69641042 0.40651327 0.70948171 1 0 -0.040368 0 3.720641 0 0 -0.024635 0 3.955628 0 0 -0.027537 0 3.974614 0 0 -0.000128 -0.022834 0 3.942931 0 +C C43 1 0.30358974 0.59348828 0.29051522 1 0 -0.040365 0 3.720708 0 0 -0.024577 0 3.955643 0 0 -0.027476 0 3.974627 0 0 -0.000111 -0.022815 0 3.942994 0 +C C44 1 0.61205401 0.50299215 0.75577223 1 0 -0.002247 0 3.763622 0 0 0.008786 0 3.987335 0 0 0.007324 0 4.011453 0 0 -0.006201 0.009641 0 3.971338 0 +C C45 1 0.38794376 0.49700837 0.24422958 1 0 -0.002164 0 3.763724 0 0 0.008858 0 3.987424 0 0 0.007396 0 4.011541 0 0 -0.006167 0.009711 0 3.971439 0 +C C46 1 0.64601721 0.51251161 0.85885267 1 0 -0.106781 0 3.735671 0 0 -0.125295 0 3.980933 0 0 -0.127941 0 4.001476 0 0 -0.091509 -0.123454 0 3.966924 0 +C C47 1 0.35397979 0.48749094 0.14114755 1 0 -0.106767 0 3.735503 0 0 -0.125287 0 3.980776 0 0 -0.127932 0 4.001316 0 0 -0.091529 -0.123447 0 3.966772 0 +C C48 1 0.55571528 0.60408863 0.90153402 1 0 -0.063896 0 3.788063 0 0 -0.076954 0 4.036325 0 0 -0.079315 0 4.059595 0 0 -0.090958 -0.075285 0 4.020366 0 +C C49 1 0.44428302 0.39591290 0.09846398 1 0 -0.063983 0 3.788101 0 0 -0.077043 0 4.036382 0 0 -0.079406 0 4.059652 0 0 -0.090991 -0.075374 0 4.02043 0 +C C50 1 0.42933656 0.69329590 0.84087866 1 0 -0.059095 0 3.770448 0 0 -0.075357 0 4.025883 0 0 -0.07619 0 4.047145 0 0 -0.091838 -0.074582 0 4.011385 0 +C C51 1 0.57065765 0.30670660 0.15912111 1 0 -0.05914 0 3.770463 0 0 -0.075421 0 4.025885 0 0 -0.076253 0 4.047149 0 0 -0.091859 -0.074643 0 4.011392 0 +C C52 1 0.39451856 0.68873988 0.73858686 1 0 -0.148697 0 3.727679 0 0 -0.168868 0 3.979496 0 0 -0.172739 0 3.999624 0 0 -0.091912 -0.166371 0 3.965995 0 +C C53 1 0.60547982 0.31125656 0.26141497 1 0 -0.14871 0 3.7277 0 0 -0.168856 0 3.979511 0 0 -0.172725 0 3.999638 0 0 -0.091906 -0.166363 0 3.966007 0 +C C54 1 0.48322974 0.59262448 0.69455410 1 0 0.186096 0 3.819662 0 0 0.189152 0 4.06403 0 0 0.193747 0 4.084866 0 0 0.104032 0.185918 0 4.050244 0 +C C55 1 0.51676508 0.40737394 0.30544405 1 0 0.186099 0 3.819607 0 0 0.189142 0 4.063976 0 0 0.193737 0 4.084811 0 0 0.104027 0.185928 0 4.050172 0 +C C56 1 0.83510572 0.31049968 0.76253653 1 0 0.629677 0 3.930037 0 0 0.581376 0 4.22176 0 0 0.61549 0 4.214931 0 0 0.193478 0.558272 0 4.225415 0 +C C57 1 0.16489498 0.68950291 0.23746235 1 0 0.629659 0 3.930068 0 0 0.581337 0 4.221793 0 0 0.615451 0 4.214967 0 0 0.193481 0.558256 0 4.225437 0 +C C58 1 0.98629758 0.06001098 0.43996026 1 0 0.187948 0 3.779556 0 0 0.189717 0 4.024422 0 0 0.196762 0 4.041225 0 0 0.120572 0.185087 0 4.012828 0 +C C59 1 0.01370034 0.93999157 0.56003736 1 0 0.187922 0 3.779445 0 0 0.189597 0 4.024396 0 0 0.196644 0 4.041198 0 0 0.120509 0.184966 0 4.012807 0 +C C60 1 0.00694448 0.04119511 0.32975404 1 0 -0.17003 0 3.686582 0 0 -0.200911 0 3.937215 0 0 -0.205292 0 3.95347 0 0 -0.08951 -0.19797 0 3.926203 0 +C C61 1 0.99305235 0.95880539 0.67024461 1 0 -0.170057 0 3.686558 0 0 -0.200876 0 3.937199 0 0 -0.205256 0 3.953452 0 0 -0.089473 -0.197941 0 3.926188 0 +C C62 1 0.98371073 0.15294371 0.21894005 1 0 -0.036342 0 3.719204 0 0 -0.021215 0 3.956878 0 0 -0.022359 0 3.97323 0 0 0.002553 -0.020492 0 3.945815 0 +C C63 1 0.01628494 0.84705982 0.78105662 1 0 -0.036226 0 3.719078 0 0 -0.021181 0 3.956846 0 0 -0.022327 0 3.973194 0 0 0.002578 -0.020461 0 3.945794 0 +C C64 1 0.93732097 0.28453377 0.21724373 1 0 -0.008065 0 3.780011 0 0 0.002377 0 4.00469 0 0 -1e-06 0 4.029278 0 0 -0.006871 0.003889 0 3.987954 0 +C C65 1 0.06267919 0.71546779 0.78275402 1 0 -0.008129 0 3.779972 0 0 0.002327 0 4.004649 0 0 -5.4e-05 0 4.029244 0 0 -0.006887 0.003831 0 3.987927 0 +C C66 1 0.90834231 0.40505252 0.10802391 1 0 -0.107032 0 3.741992 0 0 -0.126699 0 3.989711 0 0 -0.129341 0 4.01177 0 0 -0.089334 -0.124516 0 3.974179 0 +C C67 1 0.09165932 0.59495008 0.89197320 1 0 -0.107033 0 3.741942 0 0 -0.126696 0 3.989676 0 0 -0.129336 0 4.011734 0 0 -0.089339 -0.124511 0 3.974146 0 +C C68 1 0.86398237 0.52916005 0.11317563 1 0 -0.062035 0 3.756679 0 0 -0.076071 0 4.006914 0 0 -0.07827 0 4.02797 0 0 -0.088444 -0.074466 0 3.99229 0 +C C69 1 0.13601948 0.47083949 0.88682358 1 0 -0.062051 0 3.756685 0 0 -0.076086 0 4.006925 0 0 -0.078281 0 4.027974 0 0 -0.088433 -0.074475 0 3.992299 0 +C C70 1 0.84461379 0.53797220 0.22733979 1 0 -0.039181 0 3.755726 0 0 -0.053282 0 4.005931 0 0 -0.052984 0 4.025312 0 0 -0.086834 -0.053285 0 3.992721 0 +C C71 1 0.15538289 0.46202625 0.77265975 1 0 -0.039134 0 3.755594 0 0 -0.053259 0 4.005821 0 0 -0.052954 0 4.025206 0 0 -0.086835 -0.053276 0 3.992617 0 +C C72 1 0.86998714 0.42249981 0.33518961 1 0 -0.131889 0 3.716151 0 0 -0.154382 0 3.969399 0 0 -0.158134 0 3.988963 0 0 -0.083939 -0.151991 0 3.956504 0 +C C73 1 0.13000745 0.57750167 0.66480808 1 0 -0.131812 0 3.716037 0 0 -0.154346 0 3.969296 0 0 -0.158098 0 3.988857 0 0 -0.083927 -0.151948 0 3.956389 0 +C C74 1 0.91786919 0.29285325 0.33340817 1 0 0.194647 0 3.812478 0 0 0.196162 0 4.059904 0 0 0.201221 0 4.08084 0 0 0.10784 0.192739 0 4.045821 0 +C C75 1 0.08213004 0.70714830 0.66659053 1 0 0.194643 0 3.812375 0 0 0.196192 0 4.059761 0 0 0.201251 0 4.080697 0 0 0.107837 0.192774 0 4.04567 0 +C C76 1 0.00986999 0.13757317 0.10032868 1 0 0.675312 0 3.877103 0 0 0.62294 0 4.169062 0 0 0.658529 0 4.159475 0 0 0.211552 0.598692 0 4.174935 0 +C C77 1 0.99012832 0.86242837 0.89967015 1 0 0.675357 0 3.87713 0 0 0.622986 0 4.169112 0 0 0.658582 0 4.159511 0 0 0.211559 0.598746 0 4.174978 0 +C C78 1 0.13773764 0.25193113 0.57973816 1 0 0.162649 0 3.690474 0 0 0.128395 0 3.947589 0 0 0.137477 0 3.964613 0 0 0.063149 0.122534 0 3.935995 0 +C C79 1 0.86226384 0.74806944 0.42026396 1 0 0.162788 0 3.690426 0 0 0.128534 0 3.947575 0 0 0.137628 0 3.964587 0 0 0.063153 0.122672 0 3.935979 0 +C C80 1 0.21219688 0.27837146 0.47269277 1 0 -0.113402 0 3.704239 0 0 -0.125974 0 3.95544 0 0 -0.133659 0 3.976567 0 0 -0.078582 -0.121086 0 3.941332 0 +C C81 1 0.78780260 0.72162705 0.52731215 1 0 -0.113512 0 3.704269 0 0 -0.126096 0 3.955466 0 0 -0.133784 0 3.976594 0 0 -0.07861 -0.121203 0 3.941354 0 +C C82 1 0.35030493 0.21300638 0.48306470 1 0 -0.0347 0 3.678914 0 0 -0.060367 0 3.926762 0 0 -0.057426 0 3.945778 0 0 -0.058194 -0.061963 0 3.913756 0 +C C83 1 0.64969507 0.78699314 0.51693641 1 0 -0.034719 0 3.678928 0 0 -0.060381 0 3.926771 0 0 -0.057444 0 3.945796 0 0 -0.058229 -0.061974 0 3.913761 0 +C C84 1 0.41416629 0.12406119 0.59979896 1 0 0.026852 0 3.784451 0 0 0.042937 0 4.015173 0 0 0.040232 0 4.039457 0 0 -0.000268 0.044572 0 3.998778 0 +C C85 1 0.58583410 0.87593732 0.40020253 1 0 0.026818 0 3.784468 0 0 0.042879 0 4.015213 0 0 0.040175 0 4.039496 0 0 -0.000288 0.04451 0 3.998821 0 +C C86 1 0.55722467 0.05887397 0.61773466 1 0 -0.091435 0 3.729522 0 0 -0.113288 0 3.981834 0 0 -0.116436 0 4.004404 0 0 -0.079113 -0.11109 0 3.966601 0 +C C87 1 0.44277811 0.94112559 0.38226360 1 0 -0.09139 0 3.72958 0 0 -0.113219 0 3.981883 0 0 -0.116366 0 4.004452 0 0 -0.079092 -0.111015 0 3.966643 0 +C C88 1 0.61464778 0.97346791 0.73236895 1 0 -0.090108 0 3.717919 0 0 -0.109984 0 3.964566 0 0 -0.113058 0 3.987613 0 0 -0.078758 -0.107973 0 3.949066 0 +C C89 1 0.38535594 0.02653167 0.26763247 1 0 -0.090089 0 3.717931 0 0 -0.109969 0 3.964579 0 0 -0.113039 0 3.987636 0 0 -0.07875 -0.10796 0 3.94908 0 +C C90 1 0.53309822 0.94479729 0.83726498 1 0 0.026235 0 3.799471 0 0 0.043142 0 4.03099 0 0 0.040523 0 4.055508 0 0 0.000383 0.044692 0 4.014511 0 +C C91 1 0.46690402 0.05520124 0.16273379 1 0 0.026215 0 3.799377 0 0 0.04313 0 4.03092 0 0 0.040487 0 4.055473 0 0 0.00036 0.04467 0 4.014451 0 +C C92 1 0.58812564 0.85419839 0.95687606 1 0 -0.044901 0 3.674045 0 0 -0.07266 0 3.926931 0 0 -0.069821 0 3.94358 0 0 -0.059795 -0.074187 0 3.915165 0 +C C93 1 0.41188240 0.14579717 0.04312651 1 0 -0.045032 0 3.674244 0 0 -0.072782 0 3.927142 0 0 -0.069937 0 3.943801 0 0 -0.059843 -0.074305 0 3.915372 0 +C C94 1 0.50367292 0.82767705 0.05368349 1 0 -0.117885 0 3.726227 0 0 -0.132252 0 3.985717 0 0 -0.139218 0 4.006987 0 0 -0.081293 -0.12775 0 3.971428 0 +C C95 1 0.49632856 0.17232352 0.94631863 1 0 -0.117746 0 3.726128 0 0 -0.132114 0 3.985593 0 0 -0.13908 0 4.006863 0 0 -0.081247 -0.127609 0 3.971311 0 +C C96 1 0.36391947 0.89524144 0.03163853 1 0 0.155058 0 3.662176 0 0 0.121845 0 3.921234 0 0 0.130685 0 3.937205 0 0 0.060399 0.116141 0 3.910482 0 +C C97 1 0.63608965 0.10475617 0.96836302 1 0 0.154931 0 3.662076 0 0 0.121784 0 3.921113 0 0 0.130626 0 3.937085 0 0 0.060359 0.116048 0 3.910364 0 +C C98 1 0.33044199 0.10181785 0.70253543 1 0 0.129414 0 3.760325 0 0 0.124964 0 3.992598 0 0 0.129303 0 4.015346 0 0 0.116365 0.122001 0 3.977288 0 +C C99 1 0.66956195 0.89817867 0.29746563 1 0 0.129373 0 3.760251 0 0 0.124944 0 3.992558 0 0 0.129283 0 4.015306 0 0 0.116347 0.121978 0 3.977253 0 +C C100 1 0.39096060 0.00831211 0.82338117 1 0 0.119046 0 3.779046 0 0 0.110719 0 4.019695 0 0 0.114994 0 4.0424 0 0 0.114981 0.10787 0 4.004365 0 +C C101 1 0.60904466 0.99168341 0.17662097 1 0 0.119032 0 3.779007 0 0 0.110671 0 4.019716 0 0 0.114953 0 4.042428 0 0 0.114961 0.107829 0 4.004383 0 +N N102 1 0.44272119 0.59177682 0.59421588 1 0 -0.366746 0 3.053151 0 0 -0.341647 0 3.31833 0 0 -0.351814 0 3.333018 0 0 -0.310397 -0.334655 0 3.308408 0 +N N103 1 0.55727565 0.40822369 0.40578770 1 0 -0.366788 0 3.052957 0 0 -0.341675 0 3.318138 0 0 -0.351842 0 3.332825 0 0 -0.310368 -0.334689 0 3.308216 0 +N N104 1 0.94322234 0.18124087 0.44212125 1 0 -0.376817 0 3.047095 0 0 -0.350439 0 3.314482 0 0 -0.360699 0 3.327432 0 0 -0.311094 -0.343305 0 3.305502 0 +N N105 1 0.05677782 0.81876069 0.55787650 1 0 -0.37686 0 3.046928 0 0 -0.350474 0 3.314353 0 0 -0.360734 0 3.327301 0 0 -0.311121 -0.343338 0 3.305366 0 +N N106 1 0.19493476 0.16600449 0.69041464 1 0 -0.365629 0 3.264291 0 0 -0.295239 0 3.52783 0 0 -0.315718 0 3.546634 0 0 -0.32454 -0.281345 0 3.514706 0 +N N107 1 0.80506897 0.83399510 0.30959007 1 0 -0.365638 0 3.264261 0 0 -0.295262 0 3.527804 0 0 -0.315742 0 3.546607 0 0 -0.324519 -0.281373 0 3.514687 0 +N N108 1 0.31012973 0.98352274 0.92011421 1 0 -0.353484 0 3.258502 0 0 -0.285262 0 3.523753 0 0 -0.305271 0 3.542304 0 0 -0.324352 -0.271759 0 3.510644 0 +N N109 1 0.68987329 0.01647377 0.07988863 1 0 -0.353401 0 3.258401 0 0 -0.285166 0 3.523632 0 0 -0.305176 0 3.542184 0 0 -0.324317 -0.271665 0 3.510541 0 +O O110 1 0.86863275 0.18665695 0.78081529 1 0 -0.635919 0 1.970707 0 0 -0.567726 0 2.206596 0 0 -0.598089 0 2.198141 0 0 -0.326525 -0.546373 0 2.211452 0 +O O111 1 0.13136849 0.81334665 0.21918062 1 0 -0.635843 0 1.970676 0 0 -0.567692 0 2.206624 0 0 -0.598054 0 2.198167 0 0 -0.326535 -0.546335 0 2.211462 0 +O O112 1 0.91306282 0.35504896 0.78476953 1 0 -0.627748 0 1.914852 0 0 -0.575827 0 2.147559 0 0 -0.602937 0 2.139882 0 0 -0.327922 -0.556747 0 2.152044 0 +O O113 1 0.08693418 0.64495358 0.21523151 1 0 -0.627751 0 1.914808 0 0 -0.575828 0 2.147534 0 0 -0.602938 0 2.139859 0 0 -0.327916 -0.556758 0 2.152021 0 +O O114 1 0.93231761 0.10130843 0.06478078 1 0 -0.659051 0 2.023677 0 0 -0.587456 0 2.27875 0 0 -0.618615 0 2.266866 0 0 -0.331068 -0.565494 0 2.285797 0 +O O115 1 0.06768200 0.89869210 0.93521748 1 0 -0.659057 0 2.023688 0 0 -0.587481 0 2.278789 0 0 -0.618644 0 2.266901 0 0 -0.331074 -0.565512 0 2.285814 0 +O O116 1 0.10737741 0.16456057 0.03868223 1 0 -0.617302 0 1.964117 0 0 -0.555894 0 2.204376 0 0 -0.584916 0 2.195117 0 0 -0.307062 -0.535515 0 2.209742 0 +O O117 1 0.89262259 0.83543894 0.96131642 1 0 -0.617353 0 1.964206 0 0 -0.555905 0 2.204423 0 0 -0.584927 0 2.195162 0 0 -0.307054 -0.535529 0 2.209793 0 diff --git a/qmof_database/relaxed_structures/qmof-5bd7e70.cif b/qmof_database/relaxed_structures/qmof-5bd7e70.cif new file mode 100644 index 0000000000000000000000000000000000000000..ef45ca61831fd45402e454285afc74da719d7b85 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-5bd7e70.cif @@ -0,0 +1,127 @@ +# generated using pymatgen +data_Er2H9C21(NO4)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.31397863 +_cell_length_b 16.22282713 +_cell_length_c 16.22104144 +_cell_angle_alpha 119.99710453 +_cell_angle_beta 89.99969534 +_cell_angle_gamma 90.00112756 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Er2H9C21(NO4)3 +_chemical_formula_sum 'Er4 H18 C42 N6 O24' +_cell_volume 1666.87204607 +_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 +Er Er0 1 0.13297696 0.66670274 0.33334870 1 2.142879 0 1.523603 2.02259 0 2.158562 0 +Er Er1 1 0.63288054 0.33332240 0.66666146 1 2.143064 0 1.523303 2.02219 0 2.159488 0 +Er Er2 1 0.63301397 0.66671594 0.33335356 1 2.14286 0 1.523664 2.022633 0 2.158878 0 +Er Er3 1 0.13276013 0.33331665 0.66665408 1 2.14241 0 1.523499 2.022222 0 2.159156 0 +H H4 1 0.62345884 0.42092622 0.27366850 1 0.083407 0 0.123936 0.094112 0 0.974232 0 +H H5 1 0.12338986 0.57910364 0.72631584 1 0.084857 0 0.123933 0.094159 0 0.974175 0 +H H6 1 0.62345543 0.85277167 0.57911311 1 0.05797 0 0.123984 0.094198 0 0.974073 0 +H H7 1 0.62350711 0.72632805 0.14719859 1 0.101331 0 0.123863 0.093888 0 0.974186 0 +H H8 1 0.12337714 0.27369867 0.85284809 1 0.101007 0 0.123994 0.094012 0 0.974365 0 +H H9 1 0.12332764 0.14716084 0.42086998 1 0.059182 0 0.123918 0.093901 0 0.974194 0 +H H10 1 0.12345432 0.85278672 0.27366706 1 0.101317 0 0.123954 0.094156 0 0.974293 0 +H H11 1 0.12347177 0.72634926 0.57916357 1 0.084183 0 0.12391 0.09399 0 0.974388 0 +H H12 1 0.12350868 0.42091491 0.14725291 1 0.053981 0 0.123895 0.094108 0 0.974336 0 +H H13 1 0.62342069 0.57910493 0.85278832 1 0.05428 0 0.124002 0.094265 0 0.974153 0 +H H14 1 0.62340701 0.27367847 0.42082291 1 0.084734 0 0.124014 0.094069 0 0.974476 0 +H H15 1 0.62332602 0.14714576 0.72632099 1 0.101172 0 0.124008 0.094049 0 0.974193 0 +H H16 1 0.07641848 0.46006228 0.46006442 1 0.168493 0 0.120052 0.130247 0 0.991842 0 +H H17 1 0.57638018 0.53991147 0.53991256 1 0.167809 0 0.120098 0.130309 0 0.992108 0 +H H18 1 0.07638357 0.00002737 0.53995811 1 0.144074 0 0.120118 0.130321 0 0.991965 0 +H H19 1 0.07641031 0.53989543 0.99997620 1 0.145426 0 0.120139 0.13037 0 0.991916 0 +H H20 1 0.57641007 0.46006188 0.99998032 1 0.144953 0 0.120096 0.130295 0 0.992036 0 +H H21 1 0.57639505 0.00002404 0.46007251 1 0.14391 0 0.120075 0.130255 0 0.992007 0 +C C22 1 0.69475867 0.40460724 0.32292445 1 0.580043 0 0.073526 0.115752 0 3.909433 0 +C C23 1 0.19472785 0.59541880 0.67705480 1 0.578455 0 0.073396 0.115546 0 3.910287 0 +C C24 1 0.69475309 0.91835010 0.59542389 1 0.621636 0 0.073357 0.115735 0 3.909934 0 +C C25 1 0.69481918 0.67705340 0.08162010 1 0.574437 0 0.073745 0.116535 0 3.909942 0 +C C26 1 0.19471657 0.32296735 0.91840512 1 0.575453 0 0.073336 0.115916 0 3.909831 0 +C C27 1 0.19468968 0.08159569 0.40456410 1 0.618111 0 0.073454 0.116057 0 3.909992 0 +C C28 1 0.19476000 0.91835963 0.32293600 1 0.578392 0 0.073393 0.115865 0 3.910171 0 +C C29 1 0.19478749 0.67706764 0.59544593 1 0.579306 0 0.073536 0.11611 0 3.910056 0 +C C30 1 0.19479275 0.40460539 0.08167686 1 0.628321 0 0.073696 0.116046 0 3.909676 0 +C C31 1 0.69476624 0.59541275 0.91835714 1 0.627808 0 0.07348 0.115702 0 3.909919 0 +C C32 1 0.69472228 0.32294879 0.40454293 1 0.577588 0 0.07345 0.116153 0 3.909481 0 +C C33 1 0.69468961 0.08159712 0.67705583 1 0.578461 0 0.073443 0.116072 0 3.909545 0 +C C34 1 0.86166445 0.44914068 0.36361083 1 0.018331 0 -0.008036 -0.083555 0 3.95021 0 +C C35 1 0.36161031 0.55086605 0.63638128 1 0.019031 0 -0.008157 -0.083884 0 3.950568 0 +C C36 1 0.86163917 0.91448950 0.55088579 1 0.012053 0 -0.008 -0.083902 0 3.950281 0 +C C37 1 0.86168096 0.63637283 0.08550132 1 0.02466 0 -0.008239 -0.084847 0 3.951265 0 +C C38 1 0.36160064 0.36362630 0.91450455 1 0.023719 0 -0.008189 -0.084002 0 3.950901 0 +C C39 1 0.36158910 0.08550016 0.44911845 1 0.011925 0 -0.008079 -0.083808 0 3.950516 0 +C C40 1 0.36165654 0.91448939 0.36361388 1 0.020089 0 -0.008165 -0.084429 0 3.95053 0 +C C41 1 0.36165364 0.63638760 0.55087912 1 0.017558 0 -0.008101 -0.084261 0 3.950709 0 +C C42 1 0.36168369 0.44913945 0.08552487 1 0.009227 0 -0.008233 -0.084143 0 3.95055 0 +C C43 1 0.86164029 0.55085928 0.91447278 1 0.010286 0 -0.008112 -0.083929 0 3.950808 0 +C C44 1 0.86161155 0.36362024 0.44910201 1 0.017475 0 -0.008158 -0.084305 0 3.95101 0 +C C45 1 0.86156626 0.08549591 0.63639596 1 0.019579 0 -0.008124 -0.083837 0 3.950841 0 +C C46 1 0.94706857 0.42684658 0.42683795 1 -0.10848 0 -0.04094 -0.029029 0 3.848536 0 +C C47 1 0.44705711 0.57313457 0.57313647 1 -0.108868 0 -0.041043 -0.029109 0 3.848433 0 +C C48 1 0.94704630 0.00000750 0.57316194 1 -0.088997 0 -0.040979 -0.029114 0 3.847943 0 +C C49 1 0.94709309 0.57311609 0.99998027 1 -0.091514 0 -0.040938 -0.028814 0 3.848061 0 +C C50 1 0.44709138 0.42684670 0.00000142 1 -0.090425 0 -0.040948 -0.028977 0 3.848447 0 +C C51 1 0.44705250 0.00000958 0.42685854 1 -0.089092 0 -0.040998 -0.029003 0 3.848218 0 +C C52 1 0.94522803 0.52321877 0.34761501 1 1.529383 0 0.220882 0.632558 0 4.152309 0 +C C53 1 0.44512132 0.47677663 0.65237226 1 1.529296 0 0.220824 0.633009 0 4.152447 0 +C C54 1 0.94526930 0.82443507 0.47682255 1 1.540451 0 0.220876 0.633023 0 4.151638 0 +C C55 1 0.94527415 0.65238342 0.17557586 1 1.54638 0 0.220954 0.633366 0 4.151468 0 +C C56 1 0.44510938 0.34761341 0.82440998 1 1.543411 0 0.221019 0.633064 0 4.152096 0 +C C57 1 0.44508962 0.17558432 0.52319867 1 1.542013 0 0.220721 0.632733 0 4.152781 0 +C C58 1 0.44524532 0.82441995 0.34760203 1 1.545969 0 0.221004 0.633547 0 4.15136 0 +C C59 1 0.44523134 0.65241792 0.47681560 1 1.532504 0 0.220982 0.633332 0 4.15168 0 +C C60 1 0.44527539 0.52322527 0.17560325 1 1.541435 0 0.22092 0.632901 0 4.152387 0 +C C61 1 0.94515736 0.47677687 0.82440071 1 1.541912 0 0.220717 0.632353 0 4.152552 0 +C C62 1 0.94513851 0.34759781 0.52317847 1 1.531012 0 0.221036 0.633342 0 4.151611 0 +C C63 1 0.94509309 0.17557021 0.65238925 1 1.543844 0 0.220777 0.632643 0 4.152608 0 +N N64 1 0.61280867 0.34209663 0.34203751 1 -1.174988 0 -0.3262 -0.276551 0 3.266275 0 +N N65 1 0.11282176 0.65792196 0.65793208 1 -1.175422 0 -0.326103 -0.276267 0 3.267436 0 +N N66 1 0.61277312 0.99995968 0.65791519 1 -1.209107 0 -0.325989 -0.276424 0 3.266578 0 +N N67 1 0.61285426 0.65791467 0.99999473 1 -1.209689 0 -0.326074 -0.276246 0 3.267015 0 +N N68 1 0.11282690 0.34209836 0.00005308 1 -1.209286 0 -0.326251 -0.276621 0 3.266358 0 +N N69 1 0.11278847 0.99997280 0.34207704 1 -1.207402 0 -0.326056 -0.276418 0 3.267694 0 +O O70 1 0.86522052 0.55330856 0.29628368 1 -1.201168 0 -0.426576 -0.744569 0 2.350209 0 +O O71 1 0.36513793 0.44669225 0.70369466 1 -1.200852 0 -0.426194 -0.744553 0 2.350539 0 +O O72 1 0.86528800 0.74301428 0.44672411 1 -1.202253 0 -0.426662 -0.744792 0 2.350305 0 +O O73 1 0.86531831 0.70375168 0.25700254 1 -1.216001 0 -0.426802 -0.744922 0 2.349937 0 +O O74 1 0.36514542 0.29626433 0.74299883 1 -1.214932 0 -0.426235 -0.744506 0 2.350285 0 +O O75 1 0.36509916 0.25697171 0.55326290 1 -1.203516 0 -0.426056 -0.74431 0 2.350506 0 +O O76 1 0.36526141 0.74302318 0.29627600 1 -1.215863 0 -0.426416 -0.744792 0 2.350433 0 +O O77 1 0.36523785 0.70375457 0.44674836 1 -1.20371 0 -0.426578 -0.744753 0 2.350493 0 +O O78 1 0.36531226 0.55330040 0.25701816 1 -1.202449 0 -0.426506 -0.744513 0 2.350338 0 +O O79 1 0.86514737 0.44670238 0.74297425 1 -1.203239 0 -0.426517 -0.744514 0 2.349958 0 +O O80 1 0.86513154 0.29624998 0.55324227 1 -1.201362 0 -0.426436 -0.744748 0 2.350046 0 +O O81 1 0.86504372 0.25698018 0.70374048 1 -1.215347 0 -0.426373 -0.744624 0 2.349583 0 +O O82 1 0.09815062 0.55841555 0.38565507 1 -1.165675 0 -0.368016 -0.600758 0 2.265049 0 +O O83 1 0.59803482 0.44156480 0.61430202 1 -1.1655 0 -0.368034 -0.600949 0 2.264934 0 +O O84 1 0.09820392 0.82728558 0.44164946 1 -1.166569 0 -0.367981 -0.600836 0 2.265346 0 +O O85 1 0.09817626 0.61433311 0.17273844 1 -1.167686 0 -0.367988 -0.600981 0 2.26511 0 +O O86 1 0.59803926 0.38567929 0.82725071 1 -1.16603 0 -0.368292 -0.601052 0 2.264713 0 +O O87 1 0.59802117 0.17274385 0.55842006 1 -1.166659 0 -0.368069 -0.600838 0 2.264935 0 +O O88 1 0.59819202 0.82726300 0.38562650 1 -1.167436 0 -0.368344 -0.601277 0 2.264923 0 +O O89 1 0.59818031 0.61441148 0.44163183 1 -1.166589 0 -0.36804 -0.601012 0 2.264762 0 +O O90 1 0.59817926 0.55842513 0.17274387 1 -1.167375 0 -0.36794 -0.600922 0 2.265305 0 +O O91 1 0.09802806 0.44153797 0.82722801 1 -1.167151 0 -0.368047 -0.600493 0 2.265522 0 +O O92 1 0.09804751 0.38563251 0.55839602 1 -1.166262 0 -0.368279 -0.600948 0 2.265074 0 +O O93 1 0.09796334 0.17276523 0.61434929 1 -1.165968 0 -0.368091 -0.600566 0 2.266222 0 diff --git a/qmof_database/relaxed_structures/qmof-63c7101.cif b/qmof_database/relaxed_structures/qmof-63c7101.cif new file mode 100644 index 0000000000000000000000000000000000000000..e630eb07e9212668c785e4928be491c0d0aff73a --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-63c7101.cif @@ -0,0 +1,169 @@ +# generated using pymatgen +data_CdH30C18S2(N2O3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.56195729 +_cell_length_b 11.82467657 +_cell_length_c 12.75336073 +_cell_angle_alpha 89.99999204 +_cell_angle_beta 103.03526414 +_cell_angle_gamma 90.00000813 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH30C18S2(N2O3)2 +_chemical_formula_sum 'Cd2 H60 C36 S4 N8 O12' +_cell_volume 1110.99030857 +_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 0.99999868 0.50000014 0.99999978 1 0 1.019875 0 1.637714 0 0 0.838221 0 2.025433 0 0 0.887096 0 1.988098 0 0 0.782213 0.803892 0 2.050707 0 +Cd Cd1 1 0.99999809 0.00000081 0.49999815 1 0 1.019866 0 1.637697 0 0 0.838233 0 2.02542 0 0 0.887102 0 1.988093 0 0 0.782203 0.803906 0 2.050693 0 +H H2 1 0.71562556 0.65528301 0.96438722 1 0 0.262375 0 0.929101 0 0 0.249893 0 0.989782 0 0 0.255129 0 0.987162 0 0 0.292356 0.246161 0 0.991689 0 +H H3 1 0.71562342 0.84471655 0.46438771 1 0 0.262364 0 0.929094 0 0 0.249914 0 0.989743 0 0 0.255155 0 0.987113 0 0 0.29235 0.246182 0 0.991646 0 +H H4 1 0.28437674 0.34471473 0.03561352 1 0 0.26236 0 0.929107 0 0 0.249881 0 0.989788 0 0 0.255118 0 0.987168 0 0 0.292345 0.246149 0 0.991695 0 +H H5 1 0.28437481 0.15528203 0.53561168 1 0 0.262359 0 0.929116 0 0 0.249912 0 0.989759 0 0 0.255154 0 0.987124 0 0 0.292361 0.246181 0 0.99167 0 +H H6 1 0.75164976 0.43743187 0.12468005 1 0 0.260568 0 0.942793 0 0 0.249412 0 0.999707 0 0 0.255174 0 0.996385 0 0 0.289771 0.245263 0 1.002201 0 +H H7 1 0.75165050 0.06256830 0.62468095 1 0 0.260516 0 0.942798 0 0 0.249358 0 0.999723 0 0 0.255121 0 0.996401 0 0 0.289741 0.245214 0 1.002209 0 +H H8 1 0.24834985 0.56256671 0.87531875 1 0 0.260562 0 0.942724 0 0 0.249404 0 0.999649 0 0 0.255165 0 0.996326 0 0 0.289744 0.245262 0 1.002135 0 +H H9 1 0.24834906 0.93743281 0.37532098 1 0 0.260612 0 0.94277 0 0 0.249509 0 0.999621 0 0 0.255274 0 0.996291 0 0 0.289796 0.245364 0 1.00211 0 +H H10 1 0.53292725 0.26595145 0.48828395 1 0 0.114869 0 0.962092 0 0 0.123494 0 1.023651 0 0 0.127453 0 1.02091 0 0 0.106106 0.120527 0 1.025878 0 +H H11 1 0.53292939 0.23404864 0.98828423 1 0 0.114844 0 0.962146 0 0 0.123469 0 1.023701 0 0 0.127434 0 1.020952 0 0 0.106103 0.120499 0 1.025926 0 +H H12 1 0.46706961 0.73404713 0.51171683 1 0 0.114881 0 0.962119 0 0 0.123495 0 1.023686 0 0 0.127479 0 1.020913 0 0 0.106111 0.120532 0 1.025904 0 +H H13 1 0.46707156 0.76595416 0.01171632 1 0 0.114903 0 0.962131 0 0 0.123519 0 1.023688 0 0 0.127502 0 1.020915 0 0 0.106117 0.120551 0 1.025917 0 +H H14 1 0.50676314 0.37074587 0.31794079 1 0 0.111861 0 0.957079 0 0 0.118584 0 1.026026 0 0 0.122574 0 1.022854 0 0 0.106649 0.115713 0 1.028349 0 +H H15 1 0.50676528 0.12925424 0.81794030 1 0 0.11188 0 0.957101 0 0 0.118617 0 1.026028 0 0 0.122609 0 1.022852 0 0 0.106655 0.115742 0 1.028357 0 +H H16 1 0.49323644 0.62925271 0.68205957 1 0 0.111861 0 0.95711 0 0 0.118579 0 1.026063 0 0 0.122572 0 1.022886 0 0 0.106632 0.115705 0 1.028385 0 +H H17 1 0.49323569 0.87074772 0.18205869 1 0 0.111881 0 0.957112 0 0 0.118612 0 1.026033 0 0 0.122602 0 1.022862 0 0 0.106644 0.115736 0 1.02836 0 +H H18 1 0.44724277 0.73405644 0.31484883 1 0 0.107968 0 0.947873 0 0 0.11786 0 1.01063 0 0 0.121287 0 1.008409 0 0 0.107542 0.11534 0 1.012421 0 +H H19 1 0.44724356 0.76594396 0.81484891 1 0 0.107982 0 0.947862 0 0 0.117872 0 1.010622 0 0 0.121298 0 1.008404 0 0 0.107547 0.115348 0 1.012417 0 +H H20 1 0.55275545 0.26594467 0.68515214 1 0 0.107991 0 0.947874 0 0 0.117869 0 1.010639 0 0 0.121295 0 1.00842 0 0 0.107552 0.115345 0 1.012435 0 +H H21 1 0.55275740 0.23405547 0.18515086 1 0 0.107978 0 0.947864 0 0 0.117868 0 1.010629 0 0 0.121295 0 1.00841 0 0 0.107549 0.115342 0 1.012427 0 +H H22 1 0.77688522 0.66893667 0.80248521 1 0 0.068823 0 0.942346 0 0 0.084651 0 1.009731 0 0 0.084654 0 1.01037 0 0 0.105827 0.08454 0 1.009418 0 +H H23 1 0.77688444 0.83106376 0.30248590 1 0 0.068805 0 0.942356 0 0 0.084628 0 1.009736 0 0 0.084633 0 1.010374 0 0 0.105816 0.084518 0 1.009413 0 +H H24 1 0.22311436 0.33106444 0.19751515 1 0 0.068804 0 0.942362 0 0 0.084624 0 1.00976 0 0 0.084628 0 1.010398 0 0 0.105824 0.084511 0 1.009443 0 +H H25 1 0.22311650 0.16893566 0.69751466 1 0 0.068808 0 0.942361 0 0 0.084639 0 1.009735 0 0 0.084642 0 1.010374 0 0 0.105821 0.084532 0 1.009418 0 +H H26 1 0.84015312 0.80549178 0.85352318 1 0 0.057329 0 0.942772 0 0 0.075895 0 1.005589 0 0 0.075722 0 1.00663 0 0 0.098736 0.075925 0 1.00501 0 +H H27 1 0.84015096 0.69450950 0.35352291 1 0 0.057375 0 0.942797 0 0 0.075913 0 1.005629 0 0 0.075739 0 1.00667 0 0 0.098747 0.075936 0 1.005053 0 +H H28 1 0.15984917 0.19450933 0.14647835 1 0 0.05733 0 0.9428 0 0 0.075892 0 1.005613 0 0 0.075719 0 1.006653 0 0 0.098735 0.075917 0 1.005033 0 +H H29 1 0.15984863 0.30548908 0.64647668 1 0 0.057349 0 0.9428 0 0 0.075889 0 1.005643 0 0 0.075715 0 1.006685 0 0 0.09874 0.075915 0 1.005068 0 +H H30 1 0.83657577 0.26732828 0.07755834 1 0 0.067195 0 0.948076 0 0 0.086734 0 1.008276 0 0 0.086418 0 1.009716 0 0 0.106099 0.086856 0 1.007394 0 +H H31 1 0.83657520 0.23267190 0.57755825 1 0 0.067172 0 0.948087 0 0 0.086741 0 1.008256 0 0 0.086422 0 1.009698 0 0 0.106095 0.086865 0 1.007371 0 +H H32 1 0.16342380 0.73266946 0.92244281 1 0 0.06715 0 0.948139 0 0 0.086699 0 1.00832 0 0 0.08638 0 1.00976 0 0 0.106088 0.086827 0 1.007433 0 +H H33 1 0.16342302 0.76732921 0.42244272 1 0 0.067172 0 0.948118 0 0 0.086727 0 1.008312 0 0 0.086409 0 1.009754 0 0 0.106085 0.086851 0 1.007433 0 +H H34 1 0.90946190 0.26468549 0.21926937 1 0 0.057989 0 0.937786 0 0 0.078252 0 0.999389 0 0 0.07797 0 1.000433 0 0 0.100657 0.078382 0 0.998715 0 +H H35 1 0.90946269 0.23531552 0.71926868 1 0 0.057995 0 0.937761 0 0 0.078239 0 0.999404 0 0 0.077955 0 1.000448 0 0 0.100653 0.078371 0 0.998725 0 +H H36 1 0.09054038 0.73531478 0.78073294 1 0 0.057971 0 0.937775 0 0 0.078223 0 0.99939 0 0 0.07793 0 1.000442 0 0 0.100645 0.078355 0 0.998712 0 +H H37 1 0.09053825 0.76468559 0.28073188 1 0 0.057947 0 0.937831 0 0 0.078236 0 0.999413 0 0 0.077944 0 1.000466 0 0 0.100648 0.078369 0 0.998733 0 +H H38 1 0.90134306 0.44400371 0.31342938 1 0 0.073504 0 0.946746 0 0 0.096183 0 1.009432 0 0 0.09655 0 1.009814 0 0 0.09033 0.095844 0 1.009237 0 +H H39 1 0.90134516 0.05599560 0.81343046 1 0 0.073472 0 0.946765 0 0 0.096163 0 1.009444 0 0 0.096526 0 1.00983 0 0 0.090334 0.095828 0 1.009246 0 +H H40 1 0.09865383 0.55599571 0.68656905 1 0 0.073526 0 0.946765 0 0 0.096207 0 1.009442 0 0 0.096573 0 1.009825 0 0 0.090354 0.095871 0 1.009246 0 +H H41 1 0.09865441 0.94400382 0.18657069 1 0 0.073457 0 0.946749 0 0 0.096138 0 1.009449 0 0 0.0965 0 1.009837 0 0 0.090309 0.0958 0 1.00925 0 +H H42 1 0.91767920 0.57201652 0.24244530 1 0 0.091483 0 0.968716 0 0 0.111079 0 1.035246 0 0 0.11195 0 1.035096 0 0 0.099396 0.110356 0 1.035449 0 +H H43 1 0.91767865 0.92798309 0.74244597 1 0 0.091475 0 0.968712 0 0 0.111073 0 1.035243 0 0 0.111943 0 1.035093 0 0 0.099387 0.110348 0 1.035446 0 +H H44 1 0.08231904 0.42798290 0.75755409 1 0 0.091493 0 0.968716 0 0 0.11109 0 1.035246 0 0 0.111961 0 1.035096 0 0 0.0994 0.110372 0 1.035446 0 +H H45 1 0.08232093 0.07201802 0.25755518 1 0 0.091449 0 0.968748 0 0 0.111048 0 1.035273 0 0 0.111918 0 1.035123 0 0 0.099382 0.110325 0 1.035475 0 +H H46 1 0.10690162 0.47877926 0.27320264 1 0 0.084962 0 0.967007 0 0 0.105115 0 1.031607 0 0 0.104931 0 1.033639 0 0 0.094106 0.105146 0 1.030298 0 +H H47 1 0.10690102 0.02122083 0.77320179 1 0 0.084959 0 0.967004 0 0 0.105115 0 1.031608 0 0 0.104933 0 1.033638 0 0 0.094106 0.105143 0 1.030302 0 +H H48 1 0.89309932 0.52122102 0.72679791 1 0 0.084976 0 0.966992 0 0 0.105123 0 1.031603 0 0 0.104939 0 1.033636 0 0 0.094112 0.105152 0 1.030296 0 +H H49 1 0.89309722 0.97878029 0.22679760 1 0 0.084929 0 0.967022 0 0 0.105079 0 1.031638 0 0 0.104896 0 1.033669 0 0 0.094108 0.105109 0 1.030328 0 +H H50 1 0.14675105 0.15603042 0.96758721 1 0 0.07245 0 0.954012 0 0 0.092068 0 1.02097 0 0 0.092343 0 1.022026 0 0 0.087838 0.091814 0 1.020286 0 +H H51 1 0.14674892 0.34396795 0.46758692 1 0 0.072397 0 0.954008 0 0 0.09201 0 1.020981 0 0 0.092284 0 1.022038 0 0 0.08782 0.091754 0 1.020301 0 +H H52 1 0.85325127 0.84396816 0.03241197 1 0 0.072428 0 0.953984 0 0 0.092045 0 1.020951 0 0 0.092319 0 1.022007 0 0 0.087831 0.091787 0 1.020268 0 +H H53 1 0.85324932 0.65603148 0.53241248 1 0 0.072436 0 0.954023 0 0 0.092053 0 1.02098 0 0 0.092328 0 1.022036 0 0 0.087826 0.091798 0 1.020304 0 +H H54 1 0.13788134 0.26763095 0.87250258 1 0 0.103826 0 0.957794 0 0 0.127152 0 1.016995 0 0 0.127758 0 1.017647 0 0 0.103293 0.126598 0 1.016687 0 +H H55 1 0.13788057 0.23236828 0.37250170 1 0 0.103776 0 0.957806 0 0 0.1271 0 1.017011 0 0 0.127706 0 1.017665 0 0 0.103282 0.126549 0 1.016703 0 +H H56 1 0.86212096 0.73236679 0.12749817 1 0 0.103811 0 0.957767 0 0 0.127139 0 1.016972 0 0 0.127745 0 1.017625 0 0 0.103291 0.126586 0 1.016663 0 +H H57 1 0.86211767 0.76763114 0.62749769 1 0 0.103803 0 0.957774 0 0 0.127131 0 1.016977 0 0 0.127737 0 1.017629 0 0 0.103285 0.126583 0 1.016663 0 +H H58 1 0.94176630 0.23578233 0.92283390 1 0 0.087357 0 0.956607 0 0 0.106394 0 1.023485 0 0 0.107466 0 1.022746 0 0 0.09376 0.105506 0 1.02414 0 +H H59 1 0.94176553 0.26421697 0.42283225 1 0 0.087338 0 0.956639 0 0 0.106374 0 1.023518 0 0 0.107445 0 1.02278 0 0 0.09377 0.105487 0 1.024169 0 +H H60 1 0.05823599 0.76421625 0.07716762 1 0 0.087337 0 0.956613 0 0 0.106379 0 1.023491 0 0 0.107451 0 1.022752 0 0 0.093759 0.105491 0 1.024146 0 +H H61 1 0.05823406 0.73578161 0.57716734 1 0 0.087346 0 0.956605 0 0 0.106382 0 1.023485 0 0 0.107454 0 1.022746 0 0 0.093751 0.105499 0 1.024138 0 +C C62 1 0.52838011 0.34515446 0.53162251 1 0 -0.102636 0 3.706047 0 0 -0.120285 0 3.952686 0 0 -0.121648 0 3.970699 0 0 -0.085066 -0.119328 0 3.940631 0 +C C63 1 0.52838203 0.15484739 0.03162202 1 0 -0.102618 0 3.705978 0 0 -0.120255 0 3.952618 0 0 -0.121625 0 3.970634 0 0 -0.085084 -0.119298 0 3.940555 0 +C C64 1 0.47161812 0.65484412 0.46837767 1 0 -0.102703 0 3.705931 0 0 -0.120355 0 3.952578 0 0 -0.121741 0 3.970591 0 0 -0.085124 -0.119403 0 3.940522 0 +C C65 1 0.47161891 0.84515542 0.96837853 1 0 -0.102749 0 3.705967 0 0 -0.120363 0 3.95262 0 0 -0.121749 0 3.970633 0 0 -0.085121 -0.119409 0 3.940561 0 +C C66 1 0.50670570 0.44787778 0.47240027 1 0 0.05594 0 3.788744 0 0 0.074674 0 4.01047 0 0 0.07416 0 4.034349 0 0 -0.007373 0.074975 0 3.994356 0 +C C67 1 0.50670644 0.05212231 0.97240117 1 0 0.05593 0 3.788745 0 0 0.074669 0 4.010507 0 0 0.074153 0 4.034388 0 0 -0.007355 0.074971 0 3.994385 0 +C C68 1 0.49329526 0.55211995 0.52759950 1 0 0.056058 0 3.788574 0 0 0.074837 0 4.010252 0 0 0.07432 0 4.034138 0 0 -0.007263 0.075147 0 3.994128 0 +C C69 1 0.49329588 0.94788134 0.02759801 1 0 0.056144 0 3.788557 0 0 0.074827 0 4.010357 0 0 0.074311 0 4.034242 0 0 -0.007247 0.075139 0 3.994224 0 +C C70 1 0.49664689 0.44996072 0.35989495 1 0 -0.121003 0 3.731626 0 0 -0.154334 0 3.982625 0 0 -0.1537 0 3.999819 0 0 -0.08663 -0.154676 0 3.971118 0 +C C71 1 0.49664765 0.05004108 0.85989428 1 0 -0.12103 0 3.731591 0 0 -0.154374 0 3.982584 0 0 -0.153736 0 3.99977 0 0 -0.086631 -0.154713 0 3.971077 0 +C C72 1 0.50335135 0.55004040 0.64010444 1 0 -0.121002 0 3.73159 0 0 -0.154344 0 3.98258 0 0 -0.153705 0 3.999766 0 0 -0.086601 -0.154682 0 3.971067 0 +C C73 1 0.50334924 0.94996004 0.14010414 1 0 -0.121081 0 3.731521 0 0 -0.154405 0 3.982538 0 0 -0.153765 0 3.999718 0 0 -0.086621 -0.154741 0 3.971024 0 +C C74 1 0.47366628 0.55137491 0.30489038 1 0 -0.123226 0 3.777404 0 0 -0.097421 0 4.028936 0 0 -0.102678 0 4.049554 0 0 -0.023058 -0.094074 0 4.015232 0 +C C75 1 0.47366711 0.94862549 0.80488889 1 0 -0.123246 0 3.777316 0 0 -0.097432 0 4.028841 0 0 -0.102687 0 4.049457 0 0 -0.023087 -0.094093 0 4.015146 0 +C C76 1 0.52633194 0.44862620 0.69511058 1 0 -0.123278 0 3.777419 0 0 -0.097487 0 4.028977 0 0 -0.102745 0 4.049597 0 0 -0.023101 -0.094149 0 4.015283 0 +C C77 1 0.52633248 0.05137478 0.19511070 1 0 -0.123181 0 3.777268 0 0 -0.097357 0 4.028778 0 0 -0.102611 0 4.049394 0 0 -0.023079 -0.094024 0 4.015085 0 +C C78 1 0.46173168 0.65465976 0.35924755 1 0 -0.069315 0 3.751101 0 0 -0.096998 0 4.009134 0 0 -0.097513 0 4.028414 0 0 -0.086933 -0.096605 0 3.996219 0 +C C79 1 0.46173113 0.84534148 0.85924666 1 0 -0.06931 0 3.751086 0 0 -0.096995 0 4.009098 0 0 -0.097512 0 4.028381 0 0 -0.08692 -0.096593 0 3.996178 0 +C C80 1 0.53826929 0.34534135 0.64075066 1 0 -0.069275 0 3.751136 0 0 -0.096932 0 4.009145 0 0 -0.097445 0 4.028419 0 0 -0.086883 -0.096525 0 3.996219 0 +C C81 1 0.53826710 0.15465879 0.14075274 1 0 -0.069308 0 3.75102 0 0 -0.096998 0 4.009043 0 0 -0.097514 0 4.028319 0 0 -0.086917 -0.096591 0 3.996117 0 +C C82 1 0.87372622 0.71488634 0.86513073 1 0 -0.002562 0 3.656998 0 0 -0.061514 0 3.919615 0 0 -0.058008 0 3.933081 0 0 -0.077693 -0.063787 0 3.910316 0 +C C83 1 0.87372545 0.78511325 0.36512985 1 0 -0.002489 0 3.656954 0 0 -0.061392 0 3.919545 0 0 -0.057886 0 3.933012 0 0 -0.077643 -0.06365 0 3.910222 0 +C C84 1 0.12627472 0.28511393 0.13486982 1 0 -0.002445 0 3.656876 0 0 -0.061371 0 3.919459 0 0 -0.057865 0 3.93293 0 0 -0.077626 -0.063634 0 3.91014 0 +C C85 1 0.12627549 0.21488618 0.63487070 1 0 -0.002475 0 3.656896 0 0 -0.061401 0 3.919498 0 0 -0.057896 0 3.93297 0 0 -0.077659 -0.063674 0 3.910201 0 +C C86 1 0.06795170 0.69414409 0.85414705 1 0 -0.000718 0 3.650994 0 0 -0.059306 0 3.907086 0 0 -0.056121 0 3.921284 0 0 -0.077239 -0.061333 0 3.897244 0 +C C87 1 0.06794957 0.80585542 0.35414677 1 0 -0.000728 0 3.651009 0 0 -0.059375 0 3.90714 0 0 -0.056194 0 3.921344 0 0 -0.077225 -0.061403 0 3.89729 0 +C C88 1 0.93204924 0.30585534 0.14585350 1 0 -0.00083 0 3.650988 0 0 -0.059433 0 3.907102 0 0 -0.056263 0 3.921312 0 0 -0.077261 -0.061456 0 3.897256 0 +C C89 1 0.93205137 0.19414485 0.64585379 1 0 -0.000803 0 3.650961 0 0 -0.059421 0 3.907063 0 0 -0.056246 0 3.92127 0 0 -0.077242 -0.061445 0 3.897216 0 +C C90 1 0.95833384 0.48304326 0.24973236 1 0 -0.134275 0 3.676731 0 0 -0.229471 0 3.927162 0 0 -0.226323 0 3.938019 0 0 -0.154368 -0.231395 0 3.919685 0 +C C91 1 0.95833459 0.01695606 0.74973248 1 0 -0.1342 0 3.676658 0 0 -0.229405 0 3.927068 0 0 -0.226255 0 3.937929 0 0 -0.154344 -0.231326 0 3.91959 0 +C C92 1 0.04166441 0.51695616 0.75026625 1 0 -0.134246 0 3.67671 0 0 -0.229432 0 3.927112 0 0 -0.226284 0 3.937969 0 0 -0.154345 -0.23136 0 3.919641 0 +C C93 1 0.04166498 0.98304421 0.25026867 1 0 -0.134112 0 3.676695 0 0 -0.229324 0 3.927153 0 0 -0.226174 0 3.938016 0 0 -0.154319 -0.231248 0 3.919674 0 +C C94 1 0.09048700 0.24062132 0.94351578 1 0 -0.144567 0 3.690244 0 0 -0.242786 0 3.948521 0 0 -0.240014 0 3.959441 0 0 -0.155805 -0.244444 0 3.941014 0 +C C95 1 0.09048488 0.25937874 0.44351394 1 0 -0.144375 0 3.690075 0 0 -0.242592 0 3.948356 0 0 -0.23982 0 3.959279 0 0 -0.155777 -0.24425 0 3.940845 0 +C C96 1 0.90951394 0.75937726 0.05648477 1 0 -0.144498 0 3.690147 0 0 -0.242721 0 3.948411 0 0 -0.239949 0 3.95933 0 0 -0.155796 -0.244378 0 3.940897 0 +C C97 1 0.90951335 0.74061984 0.55648546 1 0 -0.14447 0 3.690121 0 0 -0.242704 0 3.948417 0 0 -0.239931 0 3.959337 0 0 -0.155759 -0.244364 0 3.940895 0 +S S98 1 0.45700907 0.55669346 0.16296690 1 0 1.294213 0 5.658118 0 0 1.191785 0 6.186248 0 0 1.2403 0 6.161005 0 0 0.505256 1.158334 0 6.202595 0 +S S99 1 0.45701262 0.94330104 0.66296578 1 0 1.294212 0 5.65806 0 0 1.19175 0 6.186215 0 0 1.240269 0 6.16097 0 0 0.505227 1.158296 0 6.202569 0 +S S100 1 0.54299187 0.44330512 0.83703366 1 0 1.294269 0 5.658046 0 0 1.191816 0 6.186201 0 0 1.240325 0 6.16096 0 0 0.505293 1.158354 0 6.202563 0 +S S101 1 0.54298697 0.05670007 0.33703381 1 0 1.294116 0 5.658248 0 0 1.191655 0 6.186406 0 0 1.240176 0 6.161163 0 0 0.505202 1.158203 0 6.202757 0 +N N102 1 0.84911118 0.67615547 0.97054196 1 0 -0.384381 0 3.259726 0 0 -0.299581 0 3.509681 0 0 -0.319181 0 3.524002 0 0 -0.495418 -0.285934 0 3.499455 0 +N N103 1 0.84911040 0.82384326 0.47054186 1 0 -0.384471 0 3.259617 0 0 -0.299707 0 3.509566 0 0 -0.319305 0 3.523882 0 0 -0.495459 -0.286065 0 3.499338 0 +N N104 1 0.15088977 0.32384396 0.02945860 1 0 -0.384408 0 3.259646 0 0 -0.299616 0 3.509607 0 0 -0.319217 0 3.523928 0 0 -0.495449 -0.285977 0 3.499386 0 +N N105 1 0.15088919 0.17615532 0.52945773 1 0 -0.38449 0 3.259553 0 0 -0.299734 0 3.509526 0 0 -0.31933 0 3.523846 0 0 -0.495467 -0.28609 0 3.499311 0 +N N106 1 0.10960431 0.57242406 0.85484733 1 0 -0.38672 0 3.245203 0 0 -0.301179 0 3.493367 0 0 -0.32102 0 3.506975 0 0 -0.497115 -0.287352 0 3.48359 0 +N N107 1 0.10960491 0.92757630 0.35484740 1 0 -0.386748 0 3.245247 0 0 -0.301246 0 3.493389 0 0 -0.321084 0 3.506993 0 0 -0.497146 -0.287414 0 3.483605 0 +N N108 1 0.89039529 0.42757621 0.14515226 1 0 -0.386662 0 3.245274 0 0 -0.301112 0 3.493437 0 0 -0.320951 0 3.507046 0 0 -0.497104 -0.287277 0 3.483652 0 +N N109 1 0.89039605 0.07242397 0.64515237 1 0 -0.386621 0 3.245151 0 0 -0.301083 0 3.49335 0 0 -0.32092 0 3.50695 0 0 -0.497092 -0.287253 0 3.483563 0 +O O110 1 0.49466095 0.44131779 0.13006083 1 0 -0.664794 0 1.96291 0 0 -0.609142 0 2.208187 0 0 -0.628768 0 2.193654 0 0 -0.337277 -0.595405 0 2.217878 0 +O O111 1 0.49466310 0.05868150 0.63005800 1 0 -0.664836 0 1.962667 0 0 -0.609176 0 2.20793 0 0 -0.628817 0 2.193407 0 0 -0.337299 -0.595447 0 2.217634 0 +O O112 1 0.50533727 0.55868248 0.86994014 1 0 -0.664816 0 1.962863 0 0 -0.609176 0 2.208163 0 0 -0.628793 0 2.193627 0 0 -0.337297 -0.595437 0 2.217862 0 +O O113 1 0.50533785 0.94131877 0.36994177 1 0 -0.664824 0 1.962773 0 0 -0.60918 0 2.208055 0 0 -0.628826 0 2.193538 0 0 -0.337295 -0.595447 0 2.217754 0 +O O114 1 0.59096020 0.64064249 0.14725854 1 0 -0.656397 0 1.935355 0 0 -0.605781 0 2.187107 0 0 -0.627108 0 2.174659 0 0 -0.339587 -0.590623 0 2.195103 0 +O O115 1 0.59095693 0.85935964 0.64725806 1 0 -0.656345 0 1.935791 0 0 -0.605678 0 2.187513 0 0 -0.627004 0 2.175059 0 0 -0.339542 -0.590519 0 2.195507 0 +O O116 1 0.40904075 0.35935947 0.85274123 1 0 -0.656415 0 1.935425 0 0 -0.605763 0 2.187169 0 0 -0.627086 0 2.174719 0 0 -0.339583 -0.590597 0 2.195163 0 +O O117 1 0.40904266 0.14064317 0.35274153 1 0 -0.656292 0 1.935799 0 0 -0.605653 0 2.187566 0 0 -0.626976 0 2.175112 0 0 -0.339499 -0.59049 0 2.195555 0 +O O118 1 0.26828881 0.59357565 0.11669933 1 0 -0.692101 0 1.968129 0 0 -0.630598 0 2.239371 0 0 -0.653353 0 2.223118 0 0 -0.355319 -0.61435 0 2.249803 0 +O O119 1 0.26828690 0.90642307 0.61669902 1 0 -0.692142 0 1.968017 0 0 -0.630632 0 2.239253 0 0 -0.653387 0 2.223 0 0 -0.355325 -0.614382 0 2.249686 0 +O O120 1 0.73171214 0.40642378 0.88330045 1 0 -0.692122 0 1.968067 0 0 -0.630595 0 2.239287 0 0 -0.653361 0 2.223062 0 0 -0.355326 -0.614339 0 2.249712 0 +O O121 1 0.73171269 0.09357805 0.38330056 1 0 -0.692102 0 1.968016 0 0 -0.630594 0 2.239258 0 0 -0.653351 0 2.22301 0 0 -0.355319 -0.61434 0 2.249683 0 diff --git a/qmof_database/relaxed_structures/qmof-694a583.cif b/qmof_database/relaxed_structures/qmof-694a583.cif new file mode 100644 index 0000000000000000000000000000000000000000..72d169afbb7ac14deb8a17c97d40db0a63cc848f --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-694a583.cif @@ -0,0 +1,135 @@ +# generated using pymatgen +data_NdPH7C3O10 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.90511731 +_cell_length_b 10.19206021 +_cell_length_c 13.38582918 +_cell_angle_alpha 89.99970877 +_cell_angle_beta 89.99977543 +_cell_angle_gamma 100.50784837 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural NdPH7C3O10 +_chemical_formula_sum 'Nd4 P4 H28 C12 O40' +_cell_volume 926.26107380 +_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 +Nd Nd0 1 0.15855019 0.27930031 0.89765083 1 0 2.322827 0 1.595564 0 0 2.210845 0 1.951084 0 0 2.248048 0 1.912157 0 0 1.484345 2.123427 0 2.091956 0 +Nd Nd1 1 0.84145393 0.22069980 0.39765206 1 0 2.322805 0 1.595488 0 0 2.210823 0 1.950992 0 0 2.248026 0 1.912062 0 0 1.48438 2.123415 0 2.091863 0 +Nd Nd2 1 0.84145276 0.72069859 0.10234702 1 0 2.322822 0 1.595553 0 0 2.210829 0 1.951079 0 0 2.248032 0 1.912151 0 0 1.484369 2.123402 0 2.092002 0 +Nd Nd3 1 0.15854349 0.77930006 0.60235027 1 0 2.322874 0 1.595528 0 0 2.210894 0 1.951042 0 0 2.248097 0 1.912114 0 0 1.484354 2.12349 0 2.091882 0 +P P4 1 0.77983735 0.07374735 0.05314554 1 0 1.525747 0 4.755074 0 0 1.363093 0 5.272303 0 0 1.413933 0 5.230193 0 0 0.383097 1.327192 0 5.296677 0 +P P5 1 0.22016293 0.42625048 0.55314213 1 0 1.525744 0 4.755078 0 0 1.36304 0 5.272326 0 0 1.4139 0 5.230197 0 0 0.383068 1.327125 0 5.296734 0 +P P6 1 0.22017115 0.92625058 0.94685828 1 0 1.525737 0 4.755094 0 0 1.363061 0 5.272309 0 0 1.413914 0 5.230187 0 0 0.383063 1.327156 0 5.296695 0 +P P7 1 0.77983252 0.57374738 0.44685423 1 0 1.525866 0 4.755067 0 0 1.363188 0 5.272299 0 0 1.414053 0 5.230166 0 0 0.383141 1.327268 0 5.296695 0 +H H8 1 0.54322165 0.19761757 0.05455675 1 0 0.440049 0 0.852924 0 0 0.405952 0 0.924654 0 0 0.418572 0 0.906345 0 0 0.318422 0.397079 0 0.937569 0 +H H9 1 0.45678638 0.30238227 0.55455331 1 0 0.439932 0 0.853037 0 0 0.40587 0 0.924754 0 0 0.418483 0 0.906454 0 0 0.318412 0.397003 0 0.937658 0 +H H10 1 0.45678949 0.80237937 0.94544110 1 0 0.44005 0 0.852893 0 0 0.405885 0 0.924745 0 0 0.418508 0 0.906434 0 0 0.318396 0.397011 0 0.937662 0 +H H11 1 0.54321709 0.69761862 0.44544454 1 0 0.439952 0 0.853008 0 0 0.405892 0 0.924723 0 0 0.418514 0 0.906416 0 0 0.318427 0.397016 0 0.937641 0 +H H12 1 0.90307578 0.98853438 0.25557715 1 0 0.402756 0 0.879248 0 0 0.376951 0 0.950533 0 0 0.388094 0 0.937967 0 0 0.317641 0.369223 0 0.958214 0 +H H13 1 0.09692089 0.51145907 0.75557707 1 0 0.402778 0 0.87924 0 0 0.376901 0 0.95062 0 0 0.38804 0 0.938062 0 0 0.317647 0.369171 0 0.958304 0 +H H14 1 0.09692086 0.01146249 0.74442444 1 0 0.40281 0 0.879197 0 0 0.376988 0 0.950496 0 0 0.388128 0 0.937933 0 0 0.317663 0.369259 0 0.958177 0 +H H15 1 0.90307523 0.48853580 0.24442153 1 0 0.402795 0 0.879152 0 0 0.376937 0 0.950517 0 0 0.388079 0 0.937951 0 0 0.317634 0.369213 0 0.958187 0 +H H16 1 0.79079061 0.34641959 0.94946005 1 0 0.421746 0 0.860222 0 0 0.392974 0 0.935492 0 0 0.402133 0 0.924873 0 0 0.31359 0.386744 0 0.941499 0 +H H17 1 0.20920215 0.15356610 0.44947258 1 0 0.421766 0 0.859956 0 0 0.392969 0 0.935287 0 0 0.402126 0 0.924669 0 0 0.313576 0.386747 0 0.941287 0 +H H18 1 0.20921038 0.65357730 0.05053556 1 0 0.421839 0 0.859982 0 0 0.392993 0 0.935347 0 0 0.402152 0 0.924728 0 0 0.313591 0.386768 0 0.94135 0 +H H19 1 0.79079320 0.84642578 0.55053498 1 0 0.421838 0 0.860017 0 0 0.393005 0 0.935395 0 0 0.402164 0 0.924773 0 0 0.31358 0.386778 0 0.941398 0 +H H20 1 0.87550075 0.48740288 0.89960996 1 0 0.433534 0 0.868864 0 0 0.401097 0 0.935155 0 0 0.412548 0 0.918484 0 0 0.301231 0.392987 0 0.946731 0 +H H21 1 0.12449149 0.01259615 0.39960751 1 0 0.433517 0 0.868897 0 0 0.401111 0 0.935159 0 0 0.412563 0 0.918487 0 0 0.301233 0.393001 0 0.946737 0 +H H22 1 0.12449299 0.51259397 0.10038864 1 0 0.433527 0 0.868882 0 0 0.401107 0 0.935161 0 0 0.412561 0 0.918488 0 0 0.301225 0.392996 0 0.946738 0 +H H23 1 0.87550473 0.98740470 0.60039183 1 0 0.433478 0 0.86896 0 0 0.401034 0 0.935267 0 0 0.412486 0 0.918596 0 0 0.301198 0.392921 0 0.946849 0 +H H24 1 0.60217603 0.32645529 0.81615737 1 0 0.442988 0 0.838363 0 0 0.419578 0 0.887581 0 0 0.429168 0 0.873487 0 0 0.307385 0.412228 0 0.898296 0 +H H25 1 0.39782554 0.17354944 0.31616719 1 0 0.443037 0 0.838305 0 0 0.419625 0 0.887523 0 0 0.429219 0 0.873422 0 0 0.307389 0.412279 0 0.898237 0 +H H26 1 0.39782164 0.67354558 0.18383749 1 0 0.443011 0 0.838325 0 0 0.419585 0 0.887572 0 0 0.429178 0 0.873471 0 0 0.307366 0.412238 0 0.898284 0 +H H27 1 0.60217068 0.82645141 0.68383813 1 0 0.443033 0 0.838303 0 0 0.419616 0 0.887532 0 0 0.429209 0 0.873433 0 0 0.307388 0.412269 0 0.898242 0 +H H28 1 0.46027120 0.34130131 0.72450086 1 0 0.442205 0 0.845469 0 0 0.413394 0 0.903868 0 0 0.423421 0 0.889022 0 0 0.305906 0.406065 0 0.914607 0 +H H29 1 0.53972730 0.15870013 0.22450820 1 0 0.442267 0 0.845401 0 0 0.413459 0 0.903793 0 0 0.423484 0 0.888951 0 0 0.305924 0.406133 0 0.914532 0 +H H30 1 0.53972724 0.65870254 0.27549474 1 0 0.442196 0 0.845517 0 0 0.413395 0 0.903898 0 0 0.42342 0 0.889055 0 0 0.305915 0.406066 0 0.914639 0 +H H31 1 0.46026986 0.84129873 0.77549712 1 0 0.442252 0 0.845403 0 0 0.413445 0 0.903794 0 0 0.423471 0 0.88895 0 0 0.305933 0.406111 0 0.914541 0 +H H32 1 0.09522338 0.09593009 0.13624529 1 0 0.135794 0 0.904971 0 0 0.141878 0 0.960882 0 0 0.145738 0 0.958284 0 0 0.141509 0.13911 0 0.962635 0 +H H33 1 0.90477663 0.40406907 0.63624725 1 0 0.135841 0 0.90496 0 0 0.1419 0 0.960876 0 0 0.145777 0 0.958269 0 0 0.141496 0.13913 0 0.96262 0 +H H34 1 0.90478283 0.90407580 0.86375779 1 0 0.135842 0 0.904981 0 0 0.141908 0 0.9609 0 0 0.145779 0 0.958296 0 0 0.141498 0.139137 0 0.962648 0 +H H35 1 0.09521933 0.59593078 0.36375284 1 0 0.135822 0 0.904928 0 0 0.141866 0 0.96085 0 0 0.14576 0 0.958223 0 0 0.141492 0.139101 0 0.962595 0 +C C36 1 0.95881759 0.13349178 0.15372100 1 0 -0.226883 0 3.694156 0 0 -0.234493 0 3.960051 0 0 -0.240481 0 3.9622 0 0 -6.5e-05 -0.22963 0 3.955064 0 +C C37 1 0.04118490 0.36650626 0.65372043 1 0 -0.227067 0 3.694239 0 0 -0.234572 0 3.960048 0 0 -0.240606 0 3.962208 0 0 -4.3e-05 -0.229703 0 3.95505 0 +C C38 1 0.04118298 0.86650910 0.84628058 1 0 -0.227072 0 3.694168 0 0 -0.234607 0 3.960022 0 0 -0.240626 0 3.962184 0 0 -4.2e-05 -0.229741 0 3.955029 0 +C C39 1 0.95881226 0.63349260 0.34627891 1 0 -0.227112 0 3.694402 0 0 -0.234576 0 3.960178 0 0 -0.240631 0 3.962353 0 0 -3.6e-05 -0.229714 0 3.955188 0 +C C40 1 0.00444013 0.28448592 0.15886522 1 0 0.731098 0 3.807907 0 0 0.676243 0 4.11416 0 0 0.711832 0 4.102022 0 0 0.241892 0.651742 0 4.118632 0 +C C41 1 0.99555309 0.21551004 0.65886322 1 0 0.73126 0 3.808244 0 0 0.676349 0 4.114563 0 0 0.711955 0 4.102408 0 0 0.241995 0.651852 0 4.119034 0 +C C42 1 0.99555532 0.71551194 0.84113861 1 0 0.731216 0 3.807976 0 0 0.676259 0 4.11437 0 0 0.71186 0 4.102218 0 0 0.241878 0.651765 0 4.118835 0 +C C43 1 0.00443920 0.78448681 0.34113239 1 0 0.731283 0 3.807879 0 0 0.67636 0 4.114247 0 0 0.711969 0 4.102091 0 0 0.241955 0.651862 0 4.118723 0 +C C44 1 0.45305075 0.55506049 0.97467921 1 0 0.557988 0 3.924085 0 0 0.513068 0 4.224045 0 0 0.543268 0 4.213554 0 0 0.224868 0.492821 0 4.22557 0 +C C45 1 0.54696539 0.94494728 0.47468095 1 0 0.558056 0 3.924851 0 0 0.51319 0 4.224728 0 0 0.543391 0 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2.057382 0 0 -0.654197 0 2.298878 0 0 -0.679242 0 2.287921 0 0 -0.33314 -0.630875 0 2.307569 0 +O O66 1 0.92015649 0.65193619 0.91758383 1 0 -0.703288 0 2.057047 0 0 -0.654214 0 2.298558 0 0 -0.67926 0 2.287606 0 0 -0.333107 -0.630892 0 2.30725 0 +O O67 1 0.07983926 0.84806395 0.41757871 1 0 -0.703322 0 2.05683 0 0 -0.654309 0 2.298363 0 0 -0.67936 0 2.287416 0 0 -0.333163 -0.63098 0 2.307054 0 +O O68 1 0.95997636 0.33920127 0.23945531 1 0 -0.671779 0 2.001894 0 0 -0.615223 0 2.235517 0 0 -0.639119 0 2.222769 0 0 -0.355224 -0.59166 0 2.245701 0 +O O69 1 0.04002216 0.16079507 0.73945926 1 0 -0.67185 0 2.001763 0 0 -0.615295 0 2.23542 0 0 -0.639192 0 2.222664 0 0 -0.355263 -0.591727 0 2.245602 0 +O O70 1 0.04002131 0.66079959 0.76054404 1 0 -0.671793 0 2.001822 0 0 -0.61522 0 2.23554 0 0 -0.639118 0 2.222791 0 0 -0.355239 -0.591661 0 2.24572 0 +O O71 1 0.95997525 0.83920479 0.26054233 1 0 -0.671743 0 2.001824 0 0 -0.615251 0 2.23555 0 0 -0.639148 0 2.222792 0 0 -0.355209 -0.591684 0 2.245742 0 +O O72 1 0.30060412 0.51954660 0.92287764 1 0 -0.635523 0 2.068317 0 0 -0.595754 0 2.313125 0 0 -0.617029 0 2.303646 0 0 -0.356409 -0.574734 0 2.320798 0 +O O73 1 0.69939201 0.98044952 0.42288864 1 0 -0.635461 0 2.069371 0 0 -0.595704 0 2.314155 0 0 -0.616977 0 2.304671 0 0 -0.356426 -0.574698 0 2.321846 0 +O O74 1 0.69939619 0.48045328 0.07711199 1 0 -0.635472 0 2.068874 0 0 -0.595747 0 2.313713 0 0 -0.61702 0 2.304229 0 0 -0.35646 -0.574736 0 2.321397 0 +O O75 1 0.30059764 0.01954831 0.57711817 1 0 -0.635473 0 2.06822 0 0 -0.595706 0 2.313027 0 0 -0.616985 0 2.303549 0 0 -0.356388 -0.574687 0 2.320705 0 +O O76 1 0.53554586 0.67498877 0.99281375 1 0 -0.657692 0 2.126086 0 0 -0.601391 0 2.358692 0 0 -0.626544 0 2.349553 0 0 -0.341377 -0.578367 0 2.36553 0 +O O77 1 0.46444986 0.82500779 0.49281986 1 0 -0.65772 0 2.125682 0 0 -0.60148 0 2.358246 0 0 -0.626638 0 2.349108 0 0 -0.341398 -0.578448 0 2.365079 0 +O O78 1 0.46445632 0.32500713 0.00717813 1 0 -0.657689 0 2.125731 0 0 -0.601444 0 2.35832 0 0 -0.626598 0 2.349181 0 0 -0.341426 -0.578423 0 2.365159 0 +O O79 1 0.53555232 0.17498811 0.50718472 1 0 -0.657637 0 2.126305 0 0 -0.601383 0 2.358909 0 0 -0.626534 0 2.349767 0 0 -0.341376 -0.578356 0 2.365742 0 +O O80 1 0.84993441 0.38790074 0.88825414 1 0 -0.880827 0 1.904132 0 0 -0.831747 0 2.093528 0 0 -0.850191 0 2.065101 0 0 -0.611393 -0.812524 0 2.115086 0 +O O81 1 0.15006689 0.11209943 0.38825948 1 0 -0.880844 0 1.903861 0 0 -0.831777 0 2.093234 0 0 -0.850221 0 2.064809 0 0 -0.61137 -0.812552 0 2.114788 0 +O O82 1 0.15006564 0.61209814 0.11174371 1 0 -0.880944 0 1.903886 0 0 -0.83179 0 2.0934 0 0 -0.850235 0 2.064973 0 0 -0.611385 -0.812566 0 2.11496 0 +O O83 1 0.84993171 0.88789944 0.61174584 1 0 -0.880898 0 1.903937 0 0 -0.831757 0 2.093403 0 0 -0.850202 0 2.064976 0 0 -0.611352 -0.812534 0 2.114957 0 +O O84 1 0.46658460 0.30087164 0.79113334 1 0 -0.896631 0 1.806743 0 0 -0.85704 0 1.969456 0 0 -0.872921 0 1.938801 0 0 -0.633255 -0.838408 0 1.996432 0 +O O85 1 0.53342017 0.19912233 0.29114202 1 0 -0.896761 0 1.806695 0 0 -0.85716 0 1.969407 0 0 -0.873043 0 1.938748 0 0 -0.633269 -0.838522 0 1.996376 0 +O O86 1 0.53341545 0.69912724 0.20886227 1 0 -0.896649 0 1.806783 0 0 -0.857057 0 1.969496 0 0 -0.872939 0 1.938839 0 0 -0.633223 -0.838422 0 1.996476 0 +O O87 1 0.46657741 0.80087255 0.70886404 1 0 -0.896732 0 1.806681 0 0 -0.857151 0 1.969418 0 0 -0.873034 0 1.938759 0 0 -0.633308 -0.838522 0 1.9964 0 diff --git a/qmof_database/relaxed_structures/qmof-70fc04c.cif b/qmof_database/relaxed_structures/qmof-70fc04c.cif new file mode 100644 index 0000000000000000000000000000000000000000..f5f899203b38288bac103c7ea3b789d23cb3657e --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-70fc04c.cif @@ -0,0 +1,146 @@ +# generated using pymatgen +data_DyH19C24S(NO2)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.79913799 +_cell_length_b 8.96575621 +_cell_length_c 14.46857577 +_cell_angle_alpha 95.45540082 +_cell_angle_beta 91.50186790 +_cell_angle_gamma 99.16683516 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural DyH19C24S(NO2)4 +_chemical_formula_sum 'Dy2 H38 C48 S2 N8 O16' +_cell_volume 1120.76385528 +_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 +Dy Dy0 1 0.05709080 0.05937517 0.15648703 1 0 1.528931 1.978151 0 2.216369 0 +Dy Dy1 1 0.94290892 0.94062470 0.84351234 1 0 1.528907 1.978083 0 2.216382 0 +H H2 1 0.79592355 0.56231557 0.54914487 1 0 0.321824 0.276344 0 0.957956 0 +H H3 1 0.20407921 0.43768202 0.45085303 1 0 0.321832 0.276326 0 0.958002 0 +H H4 1 0.19090777 0.73925592 0.19438460 1 0 0.124414 0.084158 0 1.03318 0 +H H5 1 0.80909414 0.26075072 0.80561240 1 0 0.124424 0.084166 0 1.033167 0 +H H6 1 0.15424470 0.51506460 0.28591413 1 0 0.10767 0.127563 0 1.047471 0 +H H7 1 0.84575951 0.48494208 0.71408428 1 0 0.107673 0.127574 0 1.047414 0 +H H8 1 0.98415321 0.52126834 0.42379669 1 0 0.09554 0.078677 0 1.062176 0 +H H9 1 0.01585350 0.47873266 0.57620076 1 0 0.09551 0.078641 0 1.062237 0 +H H10 1 0.66458533 0.16774163 0.51792448 1 0 0.118897 0.127664 0 0.967106 0 +H H11 1 0.33541951 0.83226171 0.48207791 1 0 0.11887 0.127669 0 0.967193 0 +H H12 1 0.73993905 0.37802853 0.41383579 1 0 0.098111 0.094387 0 1.04706 0 +H H13 1 0.26006523 0.62197138 0.58616502 1 0 0.098102 0.094365 0 1.047036 0 +H H14 1 0.90681011 0.33057901 0.28080336 1 0 0.122267 0.090188 0 1.010866 0 +H H15 1 0.09319040 0.66941860 0.71919659 1 0 0.122263 0.090178 0 1.010881 0 +H H16 1 0.58484394 0.44143051 0.58016112 1 0 0.097874 0.090653 0 1.029756 0 +H H17 1 0.41515431 0.55856712 0.41984156 1 0 0.09786 0.090646 0 1.029764 0 +H H18 1 0.41616390 0.28465660 0.67854906 1 0 0.107556 0.122191 0 1.001101 0 +H H19 1 0.58383340 0.71534217 0.32145367 1 0 0.107549 0.122193 0 1.001063 0 +H H20 1 0.27574547 0.41082164 0.80367801 1 0 0.105911 0.110362 0 0.992129 0 +H H21 1 0.72424990 0.58917937 0.19632412 1 0 0.105882 0.110367 0 0.992188 0 +H H22 1 0.32512512 0.69372056 0.83431662 1 0 0.107926 0.112582 0 1.071785 0 +H H23 1 0.67487515 0.30628272 0.16568363 1 0 0.10792 0.112519 0 1.071797 0 +H H24 1 0.41483401 0.45148605 0.04306982 1 0 0.099421 0.115225 0 0.993459 0 +H H25 1 0.58516819 0.54851499 0.95693172 1 0 0.099429 0.115244 0 0.993407 0 +H H26 1 0.36715139 0.54502305 0.14981157 1 0 0.09737 0.114301 0 1.001785 0 +H H27 1 0.63284756 0.45497908 0.85018860 1 0 0.097375 0.114308 0 1.001774 0 +H H28 1 0.17126301 0.49158440 0.96684380 1 0 0.09507 0.089995 0 0.979811 0 +H H29 1 0.82873882 0.50841435 0.03315622 1 0 0.095075 0.08999 0 0.979817 0 +H H30 1 0.10447743 0.55902601 0.07408160 1 0 0.092799 0.079264 0 1.002177 0 +H H31 1 0.89552211 0.44097272 0.92591770 1 0 0.092804 0.079255 0 1.00217 0 +H H32 1 0.33393065 0.78104792 0.08470001 1 0 0.102971 0.12089 0 0.996461 0 +H H33 1 0.66606943 0.21895422 0.91530018 1 0 0.102963 0.120867 0 0.996441 0 +H H34 1 0.37359063 0.72054769 0.96956348 1 0 0.103478 0.128894 0 0.997645 0 +H H35 1 0.62640585 0.27945328 0.03043521 1 0 0.103458 0.128881 0 0.997617 0 +H H36 1 0.79083350 0.85253753 0.06442894 1 0 0.302127 0.411905 0 0.912471 0 +H H37 1 0.20916510 0.14746236 0.93557317 1 0 0.30216 0.411919 0 0.912433 0 +H H38 1 0.71358151 0.95645845 0.13756089 1 0 0.30042 0.407694 0 0.915217 0 +H H39 1 0.28641577 0.04354029 0.86244045 1 0 0.300377 0.407677 0 0.915235 0 +C C40 1 0.11715593 0.73670403 0.25353107 1 0 0.065916 0.134281 0 3.918771 0 +C C41 1 0.88284545 0.26329922 0.74646643 1 0 0.06585 0.134214 0 3.918887 0 +C C42 1 0.09910383 0.61298621 0.30715776 1 0 -0.086687 -0.134245 0 3.956336 0 +C C43 1 0.90090095 0.38701704 0.69283840 1 0 -0.086659 -0.134245 0 3.956378 0 +C C44 1 0.00518221 0.61705833 0.38210571 1 0 -0.081723 -0.097247 0 4.004192 0 +C C45 1 0.99481732 0.38294038 0.61789221 1 0 -0.081709 -0.097251 0 4.0044 0 +C C46 1 0.93265175 0.74425225 0.40391866 1 0 -0.001114 -0.019462 0 4.043358 0 +C C47 1 0.06734778 0.25574646 0.59607926 1 0 -0.001107 -0.019407 0 4.043325 0 +C C48 1 0.83116175 0.76247459 0.47742931 1 0 0.090438 0.081306 0 4.058213 0 +C C49 1 0.16883629 0.23752186 0.52256985 1 0 0.090496 0.081413 0 4.058136 0 +C C50 1 0.76320732 0.89279353 0.49566762 1 0 0.09492 0.095268 0 4.068769 0 +C C51 1 0.23679564 0.10720523 0.50433243 1 0 0.094898 0.095197 0 4.068857 0 +C C52 1 0.79775675 0.01903050 0.44212814 1 0 0.012005 0.008671 0 3.968173 0 +C C53 1 0.20224526 0.98096941 0.55787333 1 0 0.011988 0.008709 0 3.968216 0 +C C54 1 0.74103615 0.15637950 0.46048017 1 0 -0.053112 -0.032878 0 3.895838 0 +C C55 1 0.25896681 0.84361926 0.53951987 1 0 -0.053112 -0.032973 0 3.895929 0 +C C56 1 0.78334706 0.27061967 0.40409661 1 0 -0.093707 -0.154125 0 4.017386 0 +C C57 1 0.21665345 0.72937795 0.59590403 1 0 -0.093662 -0.154006 0 4.017366 0 +C C58 1 0.87624358 0.24463030 0.32849338 1 0 0.057016 0.114554 0 3.960812 0 +C C59 1 0.12375859 0.75537070 0.67150539 1 0 0.057028 0.114528 0 3.961014 0 +C C60 1 0.89341865 0.00250040 0.36554747 1 0 0.126083 0.140295 0 3.968378 0 +C C61 1 0.10658108 0.99749947 0.63445259 1 0 0.126077 0.140187 0 3.968522 0 +C C62 1 0.95867620 0.86486653 0.34565913 1 0 0.129248 0.14309 0 3.963088 0 +C C63 1 0.04132354 0.13513335 0.65434162 1 0 0.129249 0.143091 0 3.963171 0 +C C64 1 0.66631394 0.73823341 0.59193255 1 0 0.22752 0.300612 0 3.990953 0 +C C65 1 0.33368848 0.26176195 0.40806799 1 0 0.227458 0.300503 0 3.990902 0 +C C66 1 0.56491166 0.65744210 0.65570545 1 0 0.000999 0.007902 0 3.98787 0 +C C67 1 0.43509114 0.34255554 0.34429591 1 0 0.001011 0.007944 0 3.987737 0 +C C68 1 0.53296489 0.49767923 0.63858414 1 0 -0.093582 -0.133087 0 3.990047 0 +C C69 1 0.46703564 0.50231842 0.36141858 1 0 -0.093573 -0.1331 0 3.989978 0 +C C70 1 0.43315676 0.40813664 0.69188408 1 0 -0.088387 -0.076245 0 3.991964 0 +C C71 1 0.56684168 0.59186213 0.30811936 1 0 -0.088372 -0.07622 0 3.991924 0 +C C72 1 0.35657037 0.47903547 0.76232634 1 0 -0.084488 -0.069076 0 3.970301 0 +C C73 1 0.64342842 0.52096556 0.23767585 1 0 -0.084476 -0.069118 0 3.970375 0 +C C74 1 0.38601005 0.63698481 0.78056539 1 0 -0.085565 -0.105762 0 3.993044 0 +C C75 1 0.61398873 0.36301622 0.21943679 1 0 -0.085531 -0.105652 0 3.993074 0 +C C76 1 0.49108403 0.72737288 0.73006829 1 0 -0.004277 -0.095365 0 3.837528 0 +C C77 1 0.50891780 0.27262589 0.26993312 1 0 -0.004302 -0.095391 0 3.837571 0 +C C78 1 0.23404164 0.32567712 0.11300489 1 0 0.197421 0.64344 0 4.135161 0 +C C79 1 0.76595940 0.67432389 0.88699455 1 0 0.197463 0.643438 0 4.135071 0 +C C80 1 0.31907679 0.47413176 0.08657207 1 0 -0.164421 -0.291405 0 3.90523 0 +C C81 1 0.68092330 0.52587038 0.91342812 1 0 -0.164437 -0.29143 0 3.905119 0 +C C82 1 0.20901115 0.55631637 0.03416506 1 0 -0.154525 -0.096296 0 3.91871 0 +C C83 1 0.79098876 0.44368463 0.96583437 1 0 -0.154539 -0.096308 0 3.918676 0 +C C84 1 0.28171123 0.71928968 0.01940710 1 0 -0.161612 -0.310025 0 3.87169 0 +C C85 1 0.71828641 0.28071131 0.98059299 1 0 -0.1616 -0.309954 0 3.87152 0 +C C86 1 0.15779662 0.80253177 0.98537359 1 0 0.240202 0.721973 0 4.060093 0 +C C87 1 0.84220216 0.19746925 0.01462790 1 0 0.240268 0.722091 0 4.059837 0 +S S88 1 0.52827313 0.92869449 0.77088105 1 0 0.523943 1.206786 0 6.145677 0 +S S89 1 0.47172869 0.07130425 0.22911828 1 0 0.523955 1.206788 0 6.145562 0 +N N90 1 0.04716479 0.85686970 0.27082323 1 0 -0.364605 -0.337554 0 3.49569 0 +N N91 1 0.95283338 0.14313469 0.72917636 1 0 -0.36459 -0.337535 0 3.495835 0 +N N92 1 0.92925174 0.11460628 0.30886626 1 0 -0.378729 -0.369185 0 3.471517 0 +N N93 1 0.07074763 0.88539132 0.69113367 1 0 -0.37872 -0.369084 0 3.471523 0 +N N94 1 0.76929657 0.66593737 0.54004314 1 0 -0.383462 -0.313959 0 3.614852 0 +N N95 1 0.23070357 0.33405795 0.45995598 1 0 -0.383475 -0.313975 0 3.614898 0 +N N96 1 0.66282204 0.87610302 0.56614487 1 0 -0.31138 -0.335611 0 3.181629 0 +N N97 1 0.33717962 0.12389463 0.43385717 1 0 -0.311328 -0.335496 0 3.181627 0 +O O98 1 0.69844539 0.95969561 0.78605284 1 0 -0.4259 -0.734442 0 2.449757 0 +O O99 1 0.30155301 0.04030310 0.21394575 1 0 -0.42591 -0.734488 0 2.449684 0 +O O100 1 0.47268170 0.01608508 0.70154710 1 0 -0.338205 -0.585355 0 2.197926 0 +O O101 1 0.52731634 0.98391137 0.29845206 1 0 -0.338206 -0.585348 0 2.197874 0 +O O102 1 0.44968910 0.94101308 0.85886815 1 0 -0.326995 -0.580004 0 2.178563 0 +O O103 1 0.55031081 0.05898794 0.14113266 1 0 -0.326964 -0.579955 0 2.178635 0 +O O104 1 0.21613117 0.20732334 0.05435026 1 0 -0.371139 -0.628797 0 2.251772 0 +O O105 1 0.78386892 0.79267881 0.94565062 1 0 -0.371148 -0.628797 0 2.251681 0 +O O106 1 0.17449435 0.31898025 0.19249618 1 0 -0.38705 -0.643684 0 2.245008 0 +O O107 1 0.82550537 0.68101962 0.80750387 1 0 -0.387085 -0.643676 0 2.245056 0 +O O108 1 0.09366326 0.88175432 0.04628766 1 0 -0.43997 -0.72064 0 2.372319 0 +O O109 1 0.90633323 0.11824666 0.95371241 1 0 -0.439952 -0.720677 0 2.372195 0 +O O110 1 0.11584942 0.78616718 0.90000240 1 0 -0.377429 -0.640698 0 2.250561 0 +O O111 1 0.88414784 0.21383154 0.09999687 1 0 -0.377499 -0.64079 0 2.250512 0 +O O112 1 0.80420657 0.90380159 0.12890997 1 0 -0.638217 -0.854107 0 2.025579 0 +O O113 1 0.19579019 0.09619376 0.87109257 1 0 -0.638216 -0.854107 0 2.025591 0 diff --git a/qmof_database/relaxed_structures/qmof-734b468.cif b/qmof_database/relaxed_structures/qmof-734b468.cif new file mode 100644 index 0000000000000000000000000000000000000000..cc52aef8751e2e4f1746da9b84df7546c755ffc8 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-734b468.cif @@ -0,0 +1,164 @@ +# generated using pymatgen +data_AgH8C12SN2O2F3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.29188527 +_cell_length_b 9.29188433 +_cell_length_c 17.42506716 +_cell_angle_alpha 82.85452977 +_cell_angle_beta 82.85455567 +_cell_angle_gamma 63.84193931 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AgH8C12SN2O2F3 +_chemical_formula_sum 'Ag4 H32 C48 S4 N8 O8 F12' +_cell_volume 1335.79991137 +_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_charge + _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 0.59229580 0.33226315 0.58226759 1 0 0.53229 0 1.450037 0 0.625551 0 0.39173 0 1.89244 0 0 0.419845 0 1.848149 0 0 0.468237 0.373058 0 1.922804 0 +Ag Ag1 1 0.33226166 0.59229539 0.08226829 1 0 0.532305 0 1.450028 0 0.625543 0 0.391735 0 1.89244 0 0 0.419851 0 1.848147 0 0 0.46825 0.373068 0 1.922805 0 +Ag Ag2 1 0.40770362 0.66773864 0.41773244 1 0 0.532314 0 1.450012 0 0.625543 0 0.391756 0 1.892403 0 0 0.419867 0 1.848114 0 0 0.468242 0.373086 0 1.922768 0 +Ag Ag3 1 0.66773719 0.40770519 0.91773185 1 0 0.532289 0 1.450026 0 0.625554 0 0.391723 0 1.892425 0 0 0.419836 0 1.848134 0 0 0.468241 0.373052 0 1.922787 0 +H H4 1 0.35387085 0.90146000 0.61373748 1 0 0.119801 0 0.957201 0 0.133072 0 0.128302 0 1.020108 0 0 0.131358 0 1.019079 0 0 0.10494 0.126112 0 1.020879 0 +H H5 1 0.90146075 0.35386698 0.11373663 1 0 0.119835 0 0.957181 0 0.13307 0 0.128328 0 1.020095 0 0 0.131383 0 1.019066 0 0 0.104942 0.126126 0 1.020879 0 +H H6 1 0.64613068 0.09853936 0.38626428 1 0 0.119851 0 0.957185 0 0.133085 0 0.128336 0 1.020101 0 0 0.131391 0 1.019072 0 0 0.104952 0.126135 0 1.020883 0 +H H7 1 0.09853966 0.64612999 0.88626421 1 0 0.119844 0 0.957169 0 0.133075 0 0.128334 0 1.020081 0 0 0.131389 0 1.019052 0 0 0.104951 0.126134 0 1.020862 0 +H H8 1 0.14024970 0.05327508 0.51978025 1 0 0.11411 0 0.936559 0 0.159686 0 0.124077 0 0.997819 0 0 0.12723 0 0.994822 0 0 0.112188 0.121683 0 1.000097 0 +H H9 1 0.05327636 0.14024717 0.01977978 1 0 0.114192 0 0.936478 0 0.159663 0 0.124117 0 0.997776 0 0 0.127289 0 0.994755 0 0 0.112209 0.121724 0 1.000051 0 +H H10 1 0.85975292 0.94672430 0.48022029 1 0 0.114192 0 0.936483 0 0.159662 0 0.124117 0 0.997791 0 0 0.127289 0 0.994769 0 0 0.112204 0.121726 0 1.000066 0 +H H11 1 0.94672621 0.85974980 0.98022092 1 0 0.114149 0 0.936504 0 0.159778 0 0.124113 0 0.997769 0 0 0.127271 0 0.994764 0 0 0.112212 0.121719 0 1.000043 0 +H H12 1 0.10834927 0.32480502 0.46268763 1 0 0.115881 0 0.955476 0 0.138529 0 0.124039 0 1.015669 0 0 0.127418 0 1.014428 0 0 0.105282 0.121579 0 1.016747 0 +H H13 1 0.32480700 0.10834744 0.96268761 1 0 0.115879 0 0.955503 0 0.138506 0 0.124039 0 1.0157 0 0 0.127418 0 1.014459 0 0 0.1053 0.12158 0 1.016777 0 +H H14 1 0.89165170 0.67519314 0.53731367 1 0 0.115943 0 0.955394 0 0.13864 0 0.124058 0 1.015642 0 0 0.127438 0 1.014401 0 0 0.105312 0.121604 0 1.016715 0 +H H15 1 0.67519454 0.89165193 0.03731358 1 0 0.115953 0 0.955377 0 0.138499 0 0.124059 0 1.015639 0 0 0.127439 0 1.014398 0 0 0.105308 0.121602 0 1.016716 0 +H H16 1 0.29723436 0.43062644 0.49575123 1 0 0.082568 0 0.954688 0 0.111558 0 0.089183 0 1.024797 0 0 0.09191 0 1.021965 0 0 0.112954 0.087051 0 1.02701 0 +H H17 1 0.43062646 0.29723355 0.99575126 1 0 0.082584 0 0.954678 0 0.111566 0 0.089207 0 1.024771 0 0 0.091933 0 1.021939 0 0 0.112977 0.087076 0 1.026984 0 +H H18 1 0.70276609 0.56937293 0.50424946 1 0 0.082586 0 0.954719 0 0.11156 0 0.089229 0 1.024795 0 0 0.091957 0 1.021951 0 0 0.113003 0.0871 0 1.027008 0 +H H19 1 0.56937240 0.70276703 0.00424888 1 0 0.08267 0 0.954752 0 0.11155 0 0.089327 0 1.024794 0 0 0.092052 0 1.021954 0 0 0.113058 0.087195 0 1.027007 0 +H H20 1 0.38717180 0.44040924 0.81947380 1 0 0.089167 0 0.944982 0 0.142312 0 0.095139 0 1.014165 0 0 0.097941 0 1.011025 0 0 0.110751 0.093029 0 1.016534 0 +H H21 1 0.44041051 0.38717263 0.31947314 1 0 0.08917 0 0.944976 0 0.142387 0 0.09513 0 1.014174 0 0 0.097932 0 1.011035 0 0 0.110746 0.09302 0 1.016542 0 +H H22 1 0.61282969 0.55958772 0.18052697 1 0 0.089125 0 0.945034 0 0.142354 0 0.095101 0 1.014208 0 0 0.097903 0 1.01107 0 0 0.110726 0.092996 0 1.016577 0 +H H23 1 0.55958782 0.61282916 0.68052696 1 0 0.089196 0 0.944985 0 0.142352 0 0.095174 0 1.014147 0 0 0.097976 0 1.011009 0 0 0.110754 0.093065 0 1.016518 0 +H H24 1 0.35543953 0.29430973 0.71736113 1 0 0.111055 0 0.964726 0 0.124902 0 0.117783 0 1.030869 0 0 0.121132 0 1.029465 0 0 0.100918 0.115383 0 1.032083 0 +H H25 1 0.29430926 0.35543691 0.21736193 1 0 0.111047 0 0.964683 0 0.124889 0 0.117773 0 1.030849 0 0 0.121132 0 1.029416 0 0 0.100904 0.115374 0 1.032064 0 +H H26 1 0.64456253 0.70568844 0.28263953 1 0 0.111058 0 0.964676 0 0.124879 0 0.117791 0 1.030831 0 0 0.121146 0 1.029409 0 0 0.100922 0.11539 0 1.032046 0 +H H27 1 0.70568846 0.64456126 0.78263958 1 0 0.111066 0 0.964717 0 0.124882 0 0.117805 0 1.030849 0 0 0.121154 0 1.029445 0 0 0.100924 0.115404 0 1.032064 0 +H H28 1 0.81954185 0.90763918 0.76896660 1 0 0.114487 0 0.949588 0 0.088456 0 0.123049 0 1.011315 0 0 0.126765 0 1.009582 0 0 0.100942 0.120588 0 1.012386 0 +H H29 1 0.90764124 0.81954187 0.26896479 1 0 0.114463 0 0.949608 0 0.088478 0 0.123027 0 1.011328 0 0 0.126742 0 1.009598 0 0 0.100937 0.120567 0 1.012399 0 +H H30 1 0.18045965 0.09235780 0.23103302 1 0 0.114486 0 0.949623 0 0.088446 0 0.123051 0 1.011346 0 0 0.126763 0 1.009613 0 0 0.100944 0.120591 0 1.012417 0 +H H31 1 0.09235819 0.18045992 0.73103293 1 0 0.114479 0 0.949627 0 0.088441 0 0.123042 0 1.011353 0 0 0.126755 0 1.009619 0 0 0.100939 0.120581 0 1.012425 0 +H H32 1 0.82633795 0.06871927 0.87089755 1 0 0.086521 0 0.945135 0 0.124231 0 0.095529 0 1.010187 0 0 0.098181 0 1.006766 0 0 0.114522 0.093639 0 1.01256 0 +H H33 1 0.06872164 0.82634125 0.37089426 1 0 0.086512 0 0.945143 0 0.124196 0 0.095496 0 1.01022 0 0 0.098149 0 1.0068 0 0 0.114531 0.093626 0 1.012576 0 +H H34 1 0.17366298 0.93127650 0.12910277 1 0 0.086515 0 0.945083 0 0.124215 0 0.095519 0 1.010137 0 0 0.098171 0 1.006719 0 0 0.114526 0.093647 0 1.012494 0 +H H35 1 0.93127676 0.17366295 0.62910281 1 0 0.086513 0 0.945122 0 0.124206 0 0.095519 0 1.010173 0 0 0.098171 0 1.006753 0 0 0.114524 0.093643 0 1.01253 0 +C C36 1 0.43500138 0.08813433 0.60285899 1 0 0.176507 0 3.780981 0 0.382333 0 0.180285 0 4.036809 0 0 0.188036 0 4.059216 0 0 0.112979 0.174965 0 4.021592 0 +C C37 1 0.08813391 0.43499846 0.10285920 1 0 0.176538 0 3.781038 0 0.381896 0 0.180326 0 4.036843 0 0 0.188073 0 4.059253 0 0 0.112995 0.175001 0 4.02163 0 +C C38 1 0.56500072 0.91186625 0.39714209 1 0 0.176513 0 3.781002 0 0.381759 0 0.180223 0 4.036926 0 0 0.187969 0 4.059336 0 0 0.112951 0.174901 0 4.021708 0 +C C39 1 0.91186547 0.56500092 0.89714098 1 0 0.176484 0 3.78106 0 0.381886 0 0.180251 0 4.036899 0 0 0.187997 0 4.059307 0 0 0.112982 0.174934 0 4.021678 0 +C C40 1 0.33636700 0.01932301 0.58651742 1 0 -0.146082 0 3.69773 0 -0.038168 0 -0.164562 0 3.943803 0 0 -0.171968 0 3.965914 0 0 -0.085574 -0.159655 0 3.928997 0 +C C41 1 0.01932277 0.33636461 0.08651702 1 0 -0.146206 0 3.697745 0 -0.037744 0 -0.164689 0 3.94381 0 0 -0.172094 0 3.965926 0 0 -0.085613 -0.159774 0 3.929013 0 +C C42 1 0.66363293 0.98067756 0.41348379 1 0 -0.146204 0 3.697756 0 -0.037731 0 -0.164646 0 3.943841 0 0 -0.172053 0 3.965959 0 0 -0.085587 -0.159731 0 3.929039 0 +C C43 1 0.98067712 0.66363356 0.91348321 1 0 -0.146205 0 3.697763 0 -0.037748 0 -0.164673 0 3.943862 0 0 -0.172078 0 3.965974 0 0 -0.085615 -0.159759 0 3.929059 0 +C C44 1 0.21856366 0.10337633 0.53461668 1 0 0.011481 0 3.692229 0 0.003508 0 -0.008662 0 3.945891 0 0 -0.004855 0 3.96341 0 0 -0.061757 -0.011082 0 3.934157 0 +C C45 1 0.10337755 0.21856091 0.03461622 1 0 0.011403 0 3.692269 0 0.003466 0 -0.008688 0 3.94591 0 0 -0.004895 0 3.963421 0 0 -0.061793 -0.011107 0 3.934171 0 +C C46 1 0.78143731 0.89662184 0.46538463 1 0 0.011447 0 3.692253 0 0.003489 0 -0.008654 0 3.945893 0 0 -0.004861 0 3.963407 0 0 -0.061764 -0.011073 0 3.934157 0 +C C47 1 0.89662342 0.78143726 0.96538451 1 0 0.011477 0 3.692191 0 0.003375 0 -0.008651 0 3.945843 0 0 -0.004848 0 3.963359 0 0 -0.061778 -0.011071 0 3.934105 0 +C C48 1 0.20080136 0.25492849 0.50240588 1 0 -0.113144 0 3.713979 0 -0.07782 0 -0.127214 0 3.963628 0 0 -0.133565 0 3.984535 0 0 -0.081927 -0.123155 0 3.949743 0 +C C49 1 0.25492693 0.20079967 0.00240613 1 0 -0.113103 0 3.713941 0 -0.077813 0 -0.127186 0 3.963581 0 0 -0.133538 0 3.984495 0 0 -0.081916 -0.123125 0 3.949694 0 +C C50 1 0.79919913 0.74507329 0.49759522 1 0 -0.113195 0 3.713911 0 -0.07756 0 -0.127246 0 3.963582 0 0 -0.1336 0 3.984497 0 0 -0.081942 -0.123188 0 3.949696 0 +C C51 1 0.74507353 0.79919971 0.99759456 1 0 -0.113114 0 3.713773 0 -0.077831 0 -0.127159 0 3.963463 0 0 -0.133512 0 3.984373 0 0 -0.081877 -0.1231 0 3.949579 0 +C C52 1 0.30432398 0.31461544 0.52124850 1 0 0.135182 0 3.673529 0 0.478026 0 0.108194 0 3.915297 0 0 0.114336 0 3.934597 0 0 0.045741 0.104174 0 3.902408 0 +C C53 1 0.31461555 0.30432341 0.02124914 1 0 0.135183 0 3.673327 0 0.478042 0 0.108194 0 3.915103 0 0 0.114331 0 3.93441 0 0 0.045745 0.104177 0 3.902214 0 +C C54 1 0.69567595 0.68538513 0.47875214 1 0 0.13515 0 3.673443 0 0.477619 0 0.108155 0 3.915187 0 0 0.114296 0 3.934492 0 0 0.045686 0.104138 0 3.902297 0 +C C55 1 0.68538439 0.69567717 0.97875150 1 0 0.135007 0 3.673503 0 0.478063 0 0.108006 0 3.915256 0 0 0.114147 0 3.934568 0 0 0.045621 0.103986 0 3.902367 0 +C C56 1 0.47927744 0.32125737 0.80654046 1 0 0.133791 0 3.695368 0 0.464867 0 0.101903 0 3.947683 0 0 0.109943 0 3.965943 0 0 0.040338 0.096599 0 3.935419 0 +C C57 1 0.32125875 0.47927713 0.30653926 1 0 0.133874 0 3.695435 0 0.464299 0 0.102006 0 3.947723 0 0 0.110043 0 3.965991 0 0 0.040392 0.096705 0 3.935457 0 +C C58 1 0.52072514 0.67873960 0.19346024 1 0 0.133881 0 3.695434 0 0.464699 0 0.102 0 3.947731 0 0 0.110039 0 3.965998 0 0 0.040377 0.096696 0 3.935471 0 +C C59 1 0.67873902 0.52072346 0.69346037 1 0 0.133849 0 3.695453 0 0.464238 0 0.101974 0 3.947758 0 0 0.110015 0 3.966021 0 0 0.040375 0.096665 0 3.935496 0 +C C60 1 0.46291839 0.23929649 0.74910296 1 0 -0.186627 0 3.769668 0 0.026176 0 -0.209085 0 4.034159 0 0 -0.216551 0 4.052238 0 0 -0.101913 -0.204388 0 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0 0.173254 0.404364 0 4.384549 0 +C C80 1 0.86911766 0.29081659 0.34690004 1 0 0.669574 0 3.625264 0 1.695231 0 0.600685 0 3.967128 0 0 0.628595 0 3.938702 0 0 0.28938 0.581023 0 3.986848 0 +C C81 1 0.29081757 0.86911954 0.84689975 1 0 0.669504 0 3.625399 0 1.695404 0 0.600634 0 3.967242 0 0 0.62855 0 3.938803 0 0 0.289362 0.58097 0 3.986962 0 +C C82 1 0.13087960 0.70918520 0.65309897 1 0 0.669515 0 3.625434 0 1.6951 0 0.600656 0 3.967252 0 0 0.628565 0 3.93883 0 0 0.289409 0.580987 0 3.986985 0 +C C83 1 0.70918238 0.13088105 0.15309802 1 0 0.669478 0 3.625483 0 1.694879 0 0.60064 0 3.967295 0 0 0.628542 0 3.938887 0 0 0.289384 0.580983 0 3.987007 0 +S S84 1 0.59587381 0.96817490 0.66119014 1 0 0.007285 0 2.45632 0 0.165599 0 -0.001964 0 2.787698 0 0 -0.007907 0 2.789139 0 0 0.05484 0.002138 0 2.787386 0 +S S85 1 0.96817540 0.59586891 0.16119050 1 0 0.007238 0 2.456281 0 0.165617 0 -0.001969 0 2.787678 0 0 -0.007936 0 2.7891 0 0 0.054825 0.002146 0 2.787361 0 +S S86 1 0.40412825 0.03182328 0.33880995 1 0 0.007253 0 2.456278 0 0.165628 0 -0.001953 0 2.787684 0 0 -0.007907 0 2.789119 0 0 0.054826 0.002158 0 2.787365 0 +S S87 1 0.03182341 0.40412926 0.83880980 1 0 0.007284 0 2.456311 0 0.165637 0 -0.001958 0 2.787683 0 0 -0.007899 0 2.789128 0 0 0.054824 0.002146 0 2.787366 0 +N N88 1 0.42147080 0.23243215 0.56986013 1 0 -0.333836 0 3.326535 0 -1.214894 0 -0.252615 0 3.592726 0 0 -0.271421 0 3.609915 0 0 -0.340053 -0.239918 0 3.581 0 +N N89 1 0.23243094 0.42146965 0.06986030 1 0 -0.333841 0 3.326552 0 -1.214877 0 -0.25262 0 3.592745 0 0 -0.271421 0 3.609929 0 0 -0.340069 -0.239923 0 3.581021 0 +N N90 1 0.57853022 0.76756842 0.43014044 1 0 -0.333807 0 3.326525 0 -1.214749 0 -0.252563 0 3.592739 0 0 -0.271362 0 3.609921 0 0 -0.340036 -0.239866 0 3.581014 0 +N N91 1 0.76756791 0.57853093 0.93013984 1 0 -0.333814 0 3.326612 0 -1.214874 0 -0.252593 0 3.592824 0 0 -0.271391 0 3.610005 0 0 -0.340089 -0.239895 0 3.581096 0 +N N92 1 0.60880353 0.26214068 0.84832283 1 0 -0.306564 0 3.316904 0 -1.243085 0 -0.220695 0 3.590028 0 0 -0.240035 0 3.606522 0 0 -0.350543 -0.207668 0 3.578687 0 +N N93 1 0.26214168 0.60880521 0.34832151 1 0 -0.306648 0 3.317052 0 -1.242787 0 -0.220796 0 3.590179 0 0 -0.240136 0 3.606676 0 0 -0.350576 -0.207771 0 3.578843 0 +N N94 1 0.39119744 0.73785749 0.15167790 1 0 -0.306595 0 3.317066 0 -1.243112 0 -0.220742 0 3.590207 0 0 -0.240088 0 3.606707 0 0 -0.350559 -0.207716 0 3.578875 0 +N N95 1 0.73785614 0.39119777 0.65167797 1 0 -0.306608 0 3.317009 0 -1.242835 0 -0.220761 0 3.590157 0 0 -0.240108 0 3.606657 0 0 -0.350583 -0.207731 0 3.578817 0 +O O96 1 0.62014194 0.36148944 0.42580125 1 0 -0.595484 0 2.062371 0 -1.170782 0 -0.55142 0 2.329765 0 0 -0.575043 0 2.317559 0 0 -0.333047 -0.534755 0 2.337555 0 +O O97 1 0.36149101 0.62014226 0.92579934 1 0 -0.595412 0 2.062421 0 -1.170804 0 -0.551349 0 2.329862 0 0 -0.574973 0 2.317657 0 0 -0.333004 -0.534684 0 2.337646 0 +O O98 1 0.37985960 0.63850994 0.57419937 1 0 -0.595456 0 2.062448 0 -1.171006 0 -0.551394 0 2.329852 0 0 -0.575017 0 2.317646 0 0 -0.333045 -0.534731 0 2.33764 0 +O O99 1 0.63850951 0.37985954 0.07419774 1 0 -0.595473 0 2.062334 0 -1.170983 0 -0.551396 0 2.329759 0 0 -0.575022 0 2.317545 0 0 -0.333047 -0.534732 0 2.337553 0 +O O100 1 0.85631226 0.23900228 0.48358484 1 0 -0.566343 0 1.984767 0 -1.194466 0 -0.531685 0 2.225928 0 0 -0.554939 0 2.217563 0 0 -0.322751 -0.514948 0 2.230594 0 +O O101 1 0.23899924 0.85630827 0.98358519 1 0 -0.566303 0 1.984859 0 -1.194403 0 -0.531622 0 2.226039 0 0 -0.554878 0 2.217674 0 0 -0.322719 -0.514887 0 2.230698 0 +O O102 1 0.14369050 0.76100431 0.51641466 1 0 -0.566318 0 1.98487 0 -1.19444 0 -0.531647 0 2.226022 0 0 -0.554907 0 2.217665 0 0 -0.322729 -0.514912 0 2.230685 0 +O O103 1 0.76100066 0.14368990 0.01641446 1 0 -0.566309 0 1.98483 0 -1.19445 0 -0.531629 0 2.225999 0 0 -0.554887 0 2.217635 0 0 -0.322726 -0.514892 0 2.230662 0 +F F104 1 0.77755958 0.37620911 0.28730060 1 0 -0.252442 0 1.210746 0 -0.645649 0 -0.215625 0 1.388626 0 0 -0.224603 0 1.371904 0 0 -0.102945 -0.208712 0 1.399985 0 +F F105 1 0.37620887 0.77756567 0.78730014 1 0 -0.252396 0 1.210785 0 -0.645829 0 -0.215592 0 1.388663 0 0 -0.224571 0 1.371939 0 0 -0.102956 -0.208679 0 1.40002 0 +F F106 1 0.22243546 0.62379027 0.71269871 1 0 -0.252371 0 1.210816 0 -0.645636 0 -0.215577 0 1.388695 0 0 -0.224551 0 1.371975 0 0 -0.102946 -0.208663 0 1.400054 0 +F F107 1 0.62378843 0.22243853 0.21269814 1 0 -0.252407 0 1.210765 0 -0.645421 0 -0.215603 0 1.388638 0 0 -0.224579 0 1.37192 0 0 -0.102953 -0.208692 0 1.399993 0 +F F108 1 0.94959543 0.13432082 0.32758679 1 0 -0.262237 0 1.163074 0 -0.639831 0 -0.217988 0 1.324507 0 0 -0.230811 0 1.312447 0 0 -0.105346 -0.210973 0 1.335525 0 +F F109 1 0.13431939 0.94959760 0.82758604 1 0 -0.262269 0 1.163061 0 -0.639843 0 -0.218008 0 1.324478 0 0 -0.230829 0 1.312413 0 0 -0.105372 -0.210994 0 1.335494 0 +F F110 1 0.05040564 0.86568216 0.67241305 1 0 -0.262231 0 1.163039 0 -0.639956 0 -0.217995 0 1.324464 0 0 -0.230828 0 1.312419 0 0 -0.105351 -0.210978 0 1.335485 0 +F F111 1 0.86568008 0.05040659 0.17241268 1 0 -0.262214 0 1.163062 0 -0.639923 0 -0.217971 0 1.324473 0 0 -0.230802 0 1.31243 0 0 -0.105331 -0.210958 0 1.335489 0 +F F112 1 0.98271698 0.34700327 0.34768748 1 0 -0.259483 0 1.179333 0 -0.644731 0 -0.218883 0 1.344333 0 0 -0.228267 0 1.329776 0 0 -0.107418 -0.211665 0 1.354266 0 +F F113 1 0.34700051 0.98271837 0.84768918 1 0 -0.259441 0 1.179406 0 -0.644759 0 -0.218849 0 1.344411 0 0 -0.228235 0 1.32985 0 0 -0.107392 -0.211632 0 1.354342 0 +F F114 1 0.01727985 0.65300454 0.65231003 1 0 -0.259525 0 1.179387 0 -0.644711 0 -0.21892 0 1.344376 0 0 -0.2283 0 1.329817 0 0 -0.107472 -0.2117 0 1.354312 0 +F F115 1 0.65300159 0.01728221 0.15231075 1 0 -0.259451 0 1.179448 0 -0.644739 0 -0.218872 0 1.344455 0 0 -0.228252 0 1.329901 0 0 -0.10744 -0.211656 0 1.354387 0 diff --git a/qmof_database/relaxed_structures/qmof-7eaea73.cif b/qmof_database/relaxed_structures/qmof-7eaea73.cif new file mode 100644 index 0000000000000000000000000000000000000000..c58a5a0b1af3432ba29b332670aa1d1ffb238bae --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-7eaea73.cif @@ -0,0 +1,119 @@ +# generated using pymatgen +data_Zn2H10C14N3O7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.04130988 +_cell_length_b 8.54051091 +_cell_length_c 12.21855904 +_cell_angle_alpha 101.46479154 +_cell_angle_beta 94.91279583 +_cell_angle_gamma 95.28495868 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn2H10C14N3O7 +_chemical_formula_sum 'Zn4 H20 C28 N6 O14' +_cell_volume 814.23470164 +_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 0.81750645 0.91578353 0.89654365 1 0 1.000543 0 1.889922 0 0 0.808464 0 2.375397 0 0 0.853737 0 2.32228 0 0 0.721034 0.77692 0 2.411916 0 +Zn Zn1 1 0.18247900 0.08420451 0.10346950 1 0 1.000701 0 1.889744 0 0 0.808617 0 2.375265 0 0 0.853893 0 2.322139 0 0 0.721101 0.777069 0 2.411781 0 +Zn Zn2 1 0.36419260 0.50817527 0.78216121 1 0 1.084953 0 1.78 0 0 0.904898 0 2.252803 0 0 0.952485 0 2.194968 0 0 0.695932 0.871533 0 2.29269 0 +Zn Zn3 1 0.63578988 0.49182023 0.21783799 1 0 1.085022 0 1.779882 0 0 0.904931 0 2.252723 0 0 0.952516 0 2.194887 0 0 0.695953 0.871574 0 2.292596 0 +H H4 1 0.57404255 0.72170131 0.48620895 1 0 0.093018 0 0.983938 0 0 0.101163 0 1.050583 0 0 0.104469 0 1.048501 0 0 0.1011 0.098716 0 1.05225 0 +H H5 1 0.42598659 0.27832202 0.51379932 1 0 0.093143 0 0.984119 0 0 0.101365 0 1.050658 0 0 0.104673 0 1.04857 0 0 0.101235 0.098909 0 1.052324 0 +H H6 1 0.82550047 0.31878642 0.83739603 1 0 0.115235 0 0.94381 0 0 0.12392 0 1.004989 0 0 0.12773 0 1.002638 0 0 0.109676 0.121068 0 1.0069 0 +H H7 1 0.17447514 0.68119808 0.16260916 1 0 0.115316 0 0.943828 0 0 0.123964 0 1.004976 0 0 0.12775 0 1.002657 0 0 0.10972 0.121143 0 1.006862 0 +H H8 1 0.18256476 0.99873749 0.67470177 1 0 0.096035 0 0.950515 0 0 0.105039 0 1.011979 0 0 0.108416 0 1.010383 0 0 0.097899 0.102605 0 1.013222 0 +H H9 1 0.81743142 0.00126069 0.32528758 1 0 0.095982 0 0.950576 0 0 0.104989 0 1.012028 0 0 0.108364 0 1.010437 0 0 0.097903 0.102548 0 1.013277 0 +H H10 1 0.58094643 0.17718419 0.00687209 1 0 0.113403 0 0.925356 0 0 0.125773 0 0.979985 0 0 0.128151 0 0.97706 0 0 0.145671 0.123893 0 0.982239 0 +H H11 1 0.41904532 0.82281616 0.99312865 1 0 0.113163 0 0.925495 0 0 0.125533 0 0.980131 0 0 0.127908 0 0.977209 0 0 0.145527 0.12366 0 0.982385 0 +H H12 1 0.98117303 0.34119410 0.26086130 1 0 0.122881 0 0.920206 0 0 0.131216 0 0.979941 0 0 0.133733 0 0.977017 0 0 0.148385 0.129251 0 0.982162 0 +H H13 1 0.01881221 0.65880733 0.73914392 1 0 0.122926 0 0.92007 0 0 0.13125 0 0.979838 0 0 0.13377 0 0.976909 0 0 0.148383 0.129284 0 0.982064 0 +H H14 1 0.55872595 0.63289400 0.64819429 1 0 0.43456 0 0.872743 0 0 0.400529 0 0.94044 0 0 0.412176 0 0.923856 0 0 0.290566 0.392334 0 0.952083 0 +H H15 1 0.44127833 0.36710993 0.35181220 1 0 0.434515 0 0.872808 0 0 0.400463 0 0.940541 0 0 0.412112 0 0.923955 0 0 0.290518 0.392262 0 0.952194 0 +H H16 1 0.36932427 0.56342223 0.58859828 1 0 0.435648 0 0.808862 0 0 0.416172 0 0.864087 0 0 0.424507 0 0.854951 0 0 0.325207 0.410248 0 0.870592 0 +H H17 1 0.63068385 0.43659139 0.41140667 1 0 0.435612 0 0.80886 0 0 0.41614 0 0.864087 0 0 0.424473 0 0.85495 0 0 0.325178 0.410216 0 0.870603 0 +H H18 1 0.10312579 0.24692079 0.90574863 1 0 0.106038 0 0.946488 0 0 0.113988 0 1.010396 0 0 0.11804 0 1.007172 0 0 0.105522 0.111024 0 1.012893 0 +H H19 1 0.89684450 0.75306362 0.09426016 1 0 0.10608 0 0.946443 0 0 0.113999 0 1.010413 0 0 0.118052 0 1.007184 0 0 0.105463 0.111032 0 1.012905 0 +H H20 1 0.42355092 0.79643494 0.32199948 1 0 0.107743 0 0.942953 0 0 0.117104 0 1.004408 0 0 0.120816 0 1.001621 0 0 0.107243 0.114415 0 1.006515 0 +H H21 1 0.57647350 0.20359077 0.67800869 1 0 0.107554 0 0.943025 0 0 0.117035 0 1.004359 0 0 0.120732 0 1.001593 0 0 0.107264 0.114343 0 1.006467 0 +H H22 1 0.06449402 0.73741764 0.54264726 1 0 0.106076 0 0.94606 0 0 0.114687 0 1.009054 0 0 0.118668 0 1.005864 0 0 0.102583 0.111796 0 1.011433 0 +H H23 1 0.93551157 0.26257955 0.45733298 1 0 0.106135 0 0.946063 0 0 0.114667 0 1.009119 0 0 0.118644 0 1.005937 0 0 0.102592 0.11178 0 1.011487 0 +C C24 1 0.58439671 0.95771018 0.59296672 1 0 -0.067698 0 3.761254 0 0 -0.042769 0 3.990099 0 0 -0.050787 0 4.014442 0 0 -0.014807 -0.037425 0 3.973575 0 +C C25 1 0.41564758 0.04233256 0.40703916 1 0 -0.067655 0 3.761238 0 0 -0.042568 0 3.989856 0 0 -0.050586 0 4.014204 0 0 -0.014832 -0.037222 0 3.973329 0 +C C26 1 0.53977078 0.84320518 0.49275912 1 0 -0.076376 0 3.742159 0 0 -0.101428 0 3.993429 0 0 -0.103224 0 4.015709 0 0 -0.083882 -0.100098 0 3.978325 0 +C C27 1 0.46026518 0.15682210 0.50723312 1 0 -0.07683 0 3.742241 0 0 -0.102044 0 3.993601 0 0 -0.103831 0 4.015865 0 0 -0.084149 -0.100701 0 3.97849 0 +C C28 1 0.67447344 0.91090783 0.69112629 1 0 0.646895 0 3.884794 0 0 0.597167 0 4.170101 0 0 0.631831 0 4.163002 0 0 0.212358 0.573661 0 4.174069 0 +C C29 1 0.32554399 0.08909866 0.30887685 1 0 0.647007 0 3.884465 0 0 0.597272 0 4.169678 0 0 0.631934 0 4.162583 0 0 0.212296 0.573764 0 4.17365 0 +C C30 1 0.84591054 0.54195237 0.96036844 1 0 -0.089494 0 3.786329 0 0 -0.066781 0 4.022099 0 0 -0.074706 0 4.045613 0 0 -0.021382 -0.06152 0 4.006213 0 +C C31 1 0.15406589 0.45803349 0.03962882 1 0 -0.089321 0 3.786112 0 0 -0.066744 0 4.021938 0 0 -0.074658 0 4.045447 0 0 -0.021498 -0.061477 0 4.006055 0 +C C32 1 0.90231391 0.39770333 0.90842492 1 0 -0.058547 0 3.700521 0 0 -0.083553 0 3.952093 0 0 -0.084353 0 3.972197 0 0 -0.081285 -0.082838 0 3.938402 0 +C C33 1 0.09765916 0.60229081 0.09157978 1 0 -0.058705 0 3.700793 0 0 -0.083566 0 3.952315 0 0 -0.084373 0 3.972463 0 0 -0.081257 -0.082878 0 3.938609 0 +C C34 1 0.68216529 0.58693107 0.91661544 1 0 0.679234 0 3.85305 0 0 0.627107 0 4.140422 0 0 0.663049 0 4.131434 0 0 0.226197 0.602611 0 4.145866 0 +C C35 1 0.31781822 0.41305239 0.08338376 1 0 0.67904 0 3.853646 0 0 0.627107 0 4.140741 0 0 0.663029 0 4.131773 0 0 0.226172 0.602609 0 4.146188 0 +C C36 1 0.06326071 0.14461263 0.57365534 1 0 -0.052926 0 3.744752 0 0 -0.029428 0 3.974077 0 0 -0.036639 0 3.997706 0 0 -0.016514 -0.02465 0 3.958067 0 +C C37 1 0.93675235 0.85540155 0.42632064 1 0 -0.052813 0 3.745156 0 0 -0.029464 0 3.974735 0 0 -0.036674 0 3.998367 0 0 -0.016614 -0.024693 0 3.958725 0 +C C38 1 0.10127115 0.99739731 0.59841700 1 0 -0.071 0 3.737713 0 0 -0.095524 0 3.991739 0 0 -0.0968 0 4.013534 0 0 -0.087858 -0.094543 0 3.976915 0 +C C39 1 0.89873793 0.00257702 0.40156274 1 0 -0.071168 0 3.73825 0 0 -0.095666 0 3.9923 0 0 -0.09694 0 4.01409 0 0 -0.087942 -0.094682 0 3.977478 0 +C C40 1 0.13976036 0.30064336 0.64677947 1 0 0.630121 0 3.917731 0 0 0.58519 0 4.203068 0 0 0.618794 0 4.197347 0 0 0.196951 0.562417 0 4.206067 0 +C C41 1 0.86025162 0.69935129 0.35321081 1 0 0.630319 0 3.917193 0 0 0.585392 0 4.202613 0 0 0.619 0 4.196879 0 0 0.197023 0.562615 0 4.20562 0 +C C42 1 0.70011911 0.18659029 0.05785592 1 0 0.24758 0 3.664089 0 0 0.187325 0 3.93262 0 0 0.202414 0 3.944666 0 0 0.162428 0.177465 0 3.924322 0 +C C43 1 0.29987203 0.81340641 0.94214670 1 0 0.247779 0 3.664112 0 0 0.187565 0 3.932627 0 0 0.202661 0 3.944667 0 0 0.162526 0.177696 0 3.924332 0 +C C44 1 0.90418537 0.27058050 0.18704681 1 0 0.241619 0 3.660592 0 0 0.182465 0 3.930593 0 0 0.197068 0 3.94393 0 0 0.166036 0.172927 0 3.921427 0 +C C45 1 0.09580078 0.72941852 0.81295897 1 0 0.24159 0 3.66043 0 0 0.182435 0 3.930432 0 0 0.197034 0 3.943772 0 0 0.166015 0.172901 0 3.921269 0 +C C46 1 0.05613226 0.35628106 0.94792393 1 0 -0.077091 0 3.746157 0 0 -0.102609 0 4.004163 0 0 -0.102997 0 4.023755 0 0 -0.087094 -0.102222 0 3.99084 0 +C C47 1 0.94385379 0.64370828 0.05208373 1 0 -0.077231 0 3.746505 0 0 -0.102749 0 4.004417 0 0 -0.103151 0 4.024026 0 0 -0.087169 -0.10237 0 3.991125 0 +C C48 1 0.45590168 0.88466419 0.40027829 1 0 -0.046978 0 3.699559 0 0 -0.073069 0 3.950486 0 0 -0.073289 0 3.970179 0 0 -0.076361 -0.072843 0 3.937142 0 +C C49 1 0.54415022 0.11535083 0.59973086 1 0 -0.046487 0 3.699038 0 0 -0.07261 0 3.950006 0 0 -0.072814 0 3.969694 0 0 -0.076312 -0.072382 0 3.936659 0 +C C50 1 0.03841930 0.85366720 0.52519341 1 0 -0.076096 0 3.727941 0 0 -0.100565 0 3.98056 0 0 -0.101981 0 4.00171 0 0 -0.0863 -0.099487 0 3.966139 0 +C C51 1 0.96160066 0.14633841 0.47479262 1 0 -0.075907 0 3.727696 0 0 -0.100335 0 3.980232 0 0 -0.101745 0 4.001374 0 0 -0.086201 -0.099261 0 3.965805 0 +N N52 1 0.81856822 0.08965822 0.03582891 1 0 -0.287725 0 3.232448 0 0 -0.21653 0 3.531182 0 0 -0.233838 0 3.544629 0 0 -0.256417 -0.204996 0 3.522107 0 +N N53 1 0.18141686 0.91033353 0.96417900 1 0 -0.287609 0 3.232326 0 0 -0.216428 0 3.531022 0 0 -0.233739 0 3.544469 0 0 -0.256264 -0.204887 0 3.521943 0 +N N54 1 0.94977077 0.14357922 0.11867344 1 0 -0.298226 0 3.252818 0 0 -0.226097 0 3.555918 0 0 -0.244256 0 3.569432 0 0 -0.25899 -0.214016 0 3.546831 0 +N N55 1 0.05021326 0.85641490 0.88133554 1 0 -0.298328 0 3.252984 0 0 -0.226128 0 3.556005 0 0 -0.244287 0 3.569523 0 0 -0.259031 -0.214054 0 3.546929 0 +N N56 1 0.74845316 0.30098301 0.15188667 1 0 -0.438912 0 3.264037 0 0 -0.35417 0 3.571196 0 0 -0.378179 0 3.579299 0 0 -0.352122 -0.338138 0 3.565532 0 +N N57 1 0.25153727 0.69901849 0.84811658 1 0 -0.438922 0 3.264026 0 0 -0.35429 0 3.571308 0 0 -0.378294 0 3.579395 0 0 -0.352163 -0.338255 0 3.565643 0 +O O58 1 0.46241408 0.54276307 0.63845174 1 0 -0.822098 0 1.916376 0 0 -0.752659 0 2.129063 0 0 -0.775193 0 2.097582 0 0 -0.559116 -0.736861 0 2.150827 0 +O O59 1 0.53758477 0.45724805 0.36155529 1 0 -0.822064 0 1.916422 0 0 -0.752597 0 2.129106 0 0 -0.775127 0 2.097627 0 0 -0.559079 -0.736801 0 2.150884 0 +O O60 1 0.71667792 0.02088245 0.78095625 1 0 -0.624624 0 2.019277 0 0 -0.551019 0 2.28146 0 0 -0.580248 0 2.267778 0 0 -0.32298 -0.530572 0 2.290104 0 +O O61 1 0.28331645 0.97910801 0.21905889 1 0 -0.624644 0 2.019165 0 0 -0.55104 0 2.281305 0 0 -0.580264 0 2.267622 0 0 -0.322885 -0.530594 0 2.28995 0 +O O62 1 0.70702824 0.76717231 0.68656646 1 0 -0.633492 0 1.976208 0 0 -0.572662 0 2.19402 0 0 -0.598075 0 2.183393 0 0 -0.317967 -0.554919 0 2.200806 0 +O O63 1 0.29299216 0.23283195 0.31342762 1 0 -0.633539 0 1.975968 0 0 -0.572722 0 2.193796 0 0 -0.598137 0 2.183166 0 0 -0.317957 -0.554977 0 2.200586 0 +O O64 1 0.66030468 0.73514130 0.92416920 1 0 -0.650108 0 2.092752 0 0 -0.578861 0 2.370586 0 0 -0.606102 0 2.35289 0 0 -0.320923 -0.559835 0 2.382193 0 +O O65 1 0.33966697 0.26484224 0.07582156 1 0 -0.650205 0 2.093292 0 0 -0.578995 0 2.371002 0 0 -0.606227 0 2.353299 0 0 -0.320959 -0.559971 0 2.382619 0 +O O66 1 0.56845265 0.47205858 0.87310361 1 0 -0.601479 0 2.02368 0 0 -0.527341 0 2.284571 0 0 -0.555559 0 2.268958 0 0 -0.30351 -0.507784 0 2.294765 0 +O O67 1 0.43152738 0.52792609 0.12689381 1 0 -0.601412 0 2.023723 0 0 -0.52738 0 2.284591 0 0 -0.555586 0 2.268979 0 0 -0.303541 -0.507831 0 2.294793 0 +O O68 1 0.24195365 0.29161018 0.73359155 1 0 -0.654331 0 2.010409 0 0 -0.580135 0 2.272182 0 0 -0.610128 0 2.258956 0 0 -0.335874 -0.559049 0 2.280486 0 +O O69 1 0.75805247 0.70837838 0.26639979 1 0 -0.654487 0 2.010404 0 0 -0.580274 0 2.27222 0 0 -0.610259 0 2.258976 0 0 -0.335892 -0.559182 0 2.280516 0 +O O70 1 0.11174136 0.43234767 0.62151164 1 0 -0.634422 0 1.89338 0 0 -0.587015 0 2.110062 0 0 -0.60974 0 2.099362 0 0 -0.331237 -0.571087 0 2.116878 0 +O O71 1 0.88828066 0.56765054 0.37848418 1 0 -0.634518 0 1.893189 0 0 -0.587116 0 2.109923 0 0 -0.609843 0 2.099218 0 0 -0.331292 -0.571186 0 2.116745 0 diff --git a/qmof_database/relaxed_structures/qmof-858bd1d.cif b/qmof_database/relaxed_structures/qmof-858bd1d.cif new file mode 100644 index 0000000000000000000000000000000000000000..84d6318eeb19aacb576ead67d9eddd4e9d8456f0 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-858bd1d.cif @@ -0,0 +1,119 @@ +# generated using pymatgen +data_ZnAsH6C6NO3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.31446040 +_cell_length_b 11.27975486 +_cell_length_c 13.84905037 +_cell_angle_alpha 68.63137398 +_cell_angle_beta 78.90817680 +_cell_angle_gamma 76.37951853 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnAsH6C6NO3 +_chemical_formula_sum 'Zn4 As4 H24 C24 N4 O12' +_cell_volume 746.15106091 +_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 0.10688524 0.47233531 0.62446888 1 0 1.12213 0 1.849103 0 0 0.946757 0 2.343412 0 0 0.992012 0 2.280383 0 0 0.65797 0.914996 0 2.38678 0 +Zn Zn1 1 0.20332531 0.02781476 0.87549169 1 0 1.123097 0 1.84788 0 0 0.947602 0 2.342443 0 0 0.992878 0 2.279292 0 0 0.65811 0.915811 0 2.385905 0 +Zn Zn2 1 0.89310897 0.52766523 0.37552915 1 0 1.122183 0 1.84907 0 0 0.946789 0 2.343365 0 0 0.992053 0 2.28034 0 0 0.65799 0.915031 0 2.386725 0 +Zn Zn3 1 0.79667529 0.97218966 0.12450521 1 0 1.123068 0 1.847789 0 0 0.947623 0 2.342334 0 0 0.992896 0 2.279186 0 0 0.658115 0.915825 0 2.385799 0 +As As4 1 0.56342269 0.64815138 0.54698612 1 0 1.517117 0 4.029646 0 0 1.457969 0 4.475824 0 0 1.505946 0 4.447631 0 0 0.572936 1.424188 0 4.49516 0 +As As5 1 0.75808545 0.85192857 0.95297130 1 0 1.516503 0 4.031187 0 0 1.456898 0 4.477475 0 0 1.504852 0 4.449305 0 0 0.572905 1.423097 0 4.496848 0 +As As6 1 0.43657755 0.35184527 0.45301407 1 0 1.517017 0 4.029725 0 0 1.457887 0 4.475936 0 0 1.505871 0 4.447743 0 0 0.572878 1.424093 0 4.495293 0 +As As7 1 0.24191154 0.14807288 0.04702910 1 0 1.516442 0 4.031159 0 0 1.45686 0 4.477448 0 0 1.504818 0 4.449273 0 0 0.572909 1.423079 0 4.496784 0 +H H8 1 0.35676884 0.17676633 0.67805246 1 0 0.336575 0 0.917538 0 0 0.321772 0 0.974537 0 0 0.329588 0 0.96854 0 0 0.287652 0.31624 0 0.97874 0 +H H9 1 0.21088268 0.32323809 0.82200733 1 0 0.336445 0 0.917282 0 0 0.321669 0 0.974429 0 0 0.329487 0 0.968435 0 0 0.287521 0.316143 0 0.978608 0 +H H10 1 0.64324459 0.82323134 0.32194546 1 0 0.336579 0 0.917543 0 0 0.321802 0 0.974503 0 0 0.329618 0 0.968505 0 0 0.287656 0.316269 0 0.978704 0 +H H11 1 0.78911186 0.67676437 0.17799108 1 0 0.336388 0 0.917375 0 0 0.32161 0 0.974523 0 0 0.329426 0 0.968532 0 0 0.287495 0.316083 0 0.978698 0 +H H12 1 0.59825987 0.08376713 0.75242268 1 0 0.321143 0 0.886656 0 0 0.313227 0 0.933708 0 0 0.319815 0 0.92877 0 0 0.300067 0.308528 0 0.937245 0 +H H13 1 0.43408089 0.41613049 0.74764909 1 0 0.320737 0 0.886261 0 0 0.311786 0 0.93512 0 0 0.318399 0 0.930153 0 0 0.299207 0.307073 0 0.938665 0 +H H14 1 0.40174851 0.91623144 0.24757775 1 0 0.321198 0 0.886618 0 0 0.313291 0 0.933671 0 0 0.319879 0 0.92873 0 0 0.300103 0.30859 0 0.937207 0 +H H15 1 0.56591080 0.58387488 0.25234843 1 0 0.320705 0 0.886223 0 0 0.311755 0 0.935082 0 0 0.31837 0 0.930112 0 0 0.2992 0.307041 0 0.938626 0 +H H16 1 0.84080426 0.89923790 0.72976416 1 0 0.096387 0 1.011943 0 0 0.10238 0 1.08178 0 0 0.104965 0 1.081735 0 0 0.098847 0.100515 0 1.081965 0 +H H17 1 0.46944623 0.60078941 0.77023913 1 0 0.096595 0 1.012846 0 0 0.102482 0 1.082573 0 0 0.105007 0 1.082772 0 0 0.098825 0.100571 0 1.082681 0 +H H18 1 0.15920770 0.10075778 0.27023643 1 0 0.096347 0 1.012082 0 0 0.10239 0 1.081851 0 0 0.104976 0 1.081805 0 0 0.09887 0.100526 0 1.082027 0 +H H19 1 0.53054257 0.39921301 0.22976117 1 0 0.096594 0 1.012791 0 0 0.102465 0 1.082526 0 0 0.104991 0 1.082722 0 0 0.098834 0.100552 0 1.082641 0 +H H20 1 0.90054606 0.72445483 0.65501391 1 0 0.094856 0 0.982483 0 0 0.101658 0 1.052342 0 0 0.104124 0 1.051101 0 0 0.100207 0.099786 0 1.053386 0 +H H21 1 0.27949532 0.77557703 0.84499708 1 0 0.095043 0 0.983245 0 0 0.101894 0 1.053137 0 0 0.104441 0 1.051781 0 0 0.100245 0.100005 0 1.054216 0 +H H22 1 0.09946730 0.27553986 0.34498780 1 0 0.094911 0 0.982479 0 0 0.101693 0 1.052346 0 0 0.104164 0 1.051092 0 0 0.100214 0.099807 0 1.053403 0 +H H23 1 0.72049453 0.22442342 0.15500530 1 0 0.095114 0 0.98314 0 0 0.101955 0 1.053026 0 0 0.104488 0 1.05171 0 0 0.100272 0.100062 0 1.054105 0 +H H24 1 0.15767697 0.88981346 0.53506145 1 0 0.093523 0 0.957609 0 0 0.104659 0 1.020116 0 0 0.106828 0 1.019286 0 0 0.103337 0.10308 0 1.020768 0 +H H25 1 0.58188857 0.61006986 0.96509140 1 0 0.094033 0 0.957975 0 0 0.105175 0 1.020391 0 0 0.107352 0 1.019532 0 0 0.103808 0.103599 0 1.021044 0 +H H26 1 0.84233462 0.11018124 0.46494012 1 0 0.093546 0 0.957695 0 0 0.104696 0 1.020192 0 0 0.106872 0 1.019342 0 0 0.10336 0.103118 0 1.020847 0 +H H27 1 0.41810236 0.38992964 0.03491050 1 0 0.093971 0 0.957992 0 0 0.10512 0 1.020425 0 0 0.107297 0 1.019565 0 0 0.103781 0.10354 0 1.021079 0 +H H28 1 0.10152213 0.06543779 0.61029539 1 0 0.112701 0 0.929116 0 0 0.125648 0 0.983613 0 0 0.128802 0 0.982396 0 0 0.1084 0.123357 0 0.984672 0 +H H29 1 0.77685144 0.43438562 0.88989016 1 0 0.112361 0 0.928584 0 0 0.125974 0 0.982141 0 0 0.129056 0 0.981028 0 0 0.108215 0.123664 0 0.983229 0 +H H30 1 0.89849302 0.93455885 0.38970524 1 0 0.112716 0 0.929196 0 0 0.125641 0 0.983706 0 0 0.128797 0 0.982487 0 0 0.108405 0.123349 0 0.984766 0 +H H31 1 0.22313674 0.56561687 0.11010694 1 0 0.112364 0 0.928535 0 0 0.12599 0 0.982085 0 0 0.129065 0 0.980985 0 0 0.108237 0.123682 0 0.983169 0 +C C32 1 0.46489319 0.99044006 0.67753412 1 0 0.280622 0 3.782996 0 0 0.278138 0 4.028184 0 0 0.286485 0 4.049362 0 0 0.086515 0.272399 0 4.013879 0 +C C33 1 0.13235296 0.50954310 0.82251471 1 0 0.27921 0 3.78307 0 0 0.276017 0 4.029223 0 0 0.284388 0 4.050351 0 0 0.085718 0.270278 0 4.014902 0 +C C34 1 0.53512123 0.00955656 0.32246724 1 0 0.280479 0 3.782941 0 0 0.278125 0 4.027977 0 0 0.286474 0 4.049146 0 0 0.086512 0.272388 0 4.013665 0 +C C35 1 0.86763730 0.49045935 0.17748413 1 0 0.279186 0 3.782973 0 0 0.275927 0 4.029197 0 0 0.284294 0 4.050326 0 0 0.085722 0.270188 0 4.014877 0 +C C36 1 0.69059159 0.89582906 0.68801451 1 0 -0.177923 0 3.727438 0 0 -0.193381 0 3.973285 0 0 -0.200306 0 3.995291 0 0 -0.100485 -0.188831 0 3.95856 0 +C C37 1 0.27400231 0.60420722 0.81198312 1 0 -0.177032 0 3.729033 0 0 -0.191877 0 3.974664 0 0 -0.198878 0 3.996712 0 0 -0.099936 -0.187205 0 3.959953 0 +C C38 1 0.30941997 0.10416851 0.31198719 1 0 -0.17802 0 3.727614 0 0 -0.193553 0 3.973433 0 0 -0.200477 0 3.995436 0 0 -0.100588 -0.188993 0 3.958685 0 +C C39 1 0.72598541 0.39579615 0.18801764 1 0 -0.176955 0 3.728873 0 0 -0.191734 0 3.974475 0 0 -0.198731 0 3.99652 0 0 -0.099893 -0.187062 0 3.959769 0 +C C40 1 0.72420015 0.79803899 0.64555975 1 0 -0.029443 0 3.786009 0 0 -0.049411 0 4.033824 0 0 -0.046942 0 4.055955 0 0 -0.085521 -0.050806 0 4.018834 0 +C C41 1 0.16722791 0.70197697 0.85444359 1 0 -0.030258 0 3.792542 0 0 -0.050799 0 4.040061 0 0 -0.048349 0 4.062179 0 0 -0.085982 -0.052197 0 4.02503 0 +C C42 1 0.27581213 0.20195665 0.35444244 1 0 -0.029375 0 3.785995 0 0 -0.049295 0 4.03382 0 0 -0.046826 0 4.055954 0 0 -0.085473 -0.050687 0 4.018834 0 +C C43 1 0.83276589 0.29802352 0.14555676 1 0 -0.030348 0 3.792479 0 0 -0.050906 0 4.040031 0 0 -0.048461 0 4.062144 0 0 -0.086057 -0.0523 0 4.024993 0 +C C44 1 0.53130643 0.79573139 0.59102001 1 0 -0.251352 0 3.750373 0 0 -0.23135 0 4.015695 0 0 -0.243685 0 4.042627 0 0 -0.056015 -0.223212 0 3.997645 0 +C C45 1 0.91747262 0.70425313 0.90902474 1 0 -0.250677 0 3.753771 0 0 -0.22954 0 4.017636 0 0 -0.241904 0 4.044646 0 0 -0.055028 -0.221371 0 3.99954 0 +C C46 1 0.46870444 0.20426523 0.40898106 1 0 -0.25138 0 3.750311 0 0 -0.231463 0 4.015757 0 0 -0.243801 0 4.042692 0 0 -0.056037 -0.223314 0 3.997701 0 +C C47 1 0.08251759 0.29574830 0.09097667 1 0 -0.250677 0 3.753629 0 0 -0.229547 0 4.017505 0 0 -0.241906 0 4.044508 0 0 -0.05499 -0.221383 0 3.999404 0 +C C48 1 0.30771954 0.89208144 0.57758856 1 0 -0.030251 0 3.79502 0 0 -0.053606 0 4.048299 0 0 -0.051299 0 4.071453 0 0 -0.08239 -0.054918 0 4.03254 0 +C C49 1 0.77675112 0.60785683 0.92250845 1 0 -0.029689 0 3.795728 0 0 -0.053647 0 4.049374 0 0 -0.051307 0 4.072431 0 0 -0.082938 -0.05497 0 4.033646 0 +C C50 1 0.69229133 0.10791519 0.42241251 1 0 -0.030217 0 3.795 0 0 -0.053567 0 4.048282 0 0 -0.051258 0 4.07144 0 0 -0.082356 -0.054886 0 4.032531 0 +C C51 1 0.22324341 0.39214368 0.07749117 1 0 -0.02957 0 3.79564 0 0 -0.053522 0 4.04926 0 0 -0.05118 0 4.07231 0 0 -0.082859 -0.054847 0 4.033537 0 +C C52 1 0.27438772 0.98956061 0.62058663 1 0 -0.156752 0 3.69735 0 0 -0.172692 0 3.948518 0 0 -0.178713 0 3.969077 0 0 -0.091767 -0.168743 0 3.934759 0 +C C53 1 0.88403738 0.51037439 0.87952728 1 0 -0.157732 0 3.698938 0 0 -0.17362 0 3.950097 0 0 -0.179597 0 3.970692 0 0 -0.091832 -0.169658 0 3.9363 0 +C C54 1 0.72562848 0.01043600 0.37941488 1 0 -0.156688 0 3.697375 0 0 -0.17263 0 3.948464 0 0 -0.178648 0 3.969014 0 0 -0.091784 -0.168684 0 3.934707 0 +C C55 1 0.11595147 0.48962710 0.12047166 1 0 -0.157759 0 3.698933 0 0 -0.173665 0 3.950144 0 0 -0.17964 0 3.970747 0 0 -0.091919 -0.169708 0 3.936344 0 +N N56 1 0.42644393 0.08448432 0.72800406 1 0 -0.684989 0 3.122331 0 0 -0.621693 0 3.36149 0 0 -0.643123 0 3.355172 0 0 -0.598425 -0.606625 0 3.365525 0 +N N57 1 0.23846579 0.41552104 0.77202726 1 0 -0.68296 0 3.120977 0 0 -0.618929 0 3.36152 0 0 -0.64044 0 3.355317 0 0 -0.59714 -0.603828 0 3.365521 0 +N N58 1 0.57356877 0.91551332 0.27199459 1 0 -0.68496 0 3.122244 0 0 -0.621757 0 3.361398 0 0 -0.643203 0 3.355109 0 0 -0.59842 -0.606686 0 3.36543 0 +N N59 1 0.76152484 0.58448240 0.22797060 1 0 -0.682917 0 3.120945 0 0 -0.618852 0 3.361481 0 0 -0.640363 0 3.355281 0 0 -0.597142 -0.603754 0 3.365483 0 +O O60 1 0.72618412 0.51436787 0.63656788 1 0 -0.885401 0 1.748159 0 0 -0.808646 0 2.03537 0 0 -0.836676 0 2.009516 0 0 -0.434361 -0.78871 0 2.05279 0 +O O61 1 0.87703159 0.98561505 0.86327346 1 0 -0.885691 0 1.749621 0 0 -0.808783 0 2.036785 0 0 -0.836826 0 2.011033 0 0 -0.434526 -0.788828 0 2.054154 0 +O O62 1 0.27381012 0.48562784 0.36343124 1 0 -0.885414 0 1.748135 0 0 -0.808654 0 2.035354 0 0 -0.836694 0 2.00951 0 0 -0.434364 -0.788708 0 2.052768 0 +O O63 1 0.12296611 0.01438447 0.13672744 1 0 -0.885646 0 1.749566 0 0 -0.808798 0 2.036804 0 0 -0.83684 0 2.011052 0 0 -0.434522 -0.788851 0 2.054166 0 +O O64 1 0.73353463 0.67537410 0.42328156 1 0 -0.876612 0 1.785968 0 0 -0.799608 0 2.070486 0 0 -0.82794 0 2.045416 0 0 -0.428789 -0.779489 0 2.087323 0 +O O65 1 0.83182493 0.82467743 0.07662230 1 0 -0.876765 0 1.786853 0 0 -0.800097 0 2.072115 0 0 -0.828415 0 2.04697 0 0 -0.429252 -0.779938 0 2.08893 0 +O O66 1 0.26646699 0.32462639 0.57671866 1 0 -0.876552 0 1.785958 0 0 -0.799568 0 2.070501 0 0 -0.827908 0 2.045443 0 0 -0.428794 -0.779445 0 2.087345 0 +O O67 1 0.16816888 0.17532502 0.92337684 1 0 -0.876765 0 1.786906 0 0 -0.800076 0 2.07215 0 0 -0.828417 0 2.047036 0 0 -0.429229 -0.779932 0 2.088969 0 +O O68 1 0.25247890 0.63028664 0.54774784 1 0 -0.883048 0 1.778384 0 0 -0.822306 0 2.086426 0 0 -0.850283 0 2.060755 0 0 -0.438387 -0.802289 0 2.103563 0 +O O69 1 0.42999875 0.86991553 0.95225880 1 0 -0.882548 0 1.777167 0 0 -0.821756 0 2.085219 0 0 -0.84976 0 2.059553 0 0 -0.437723 -0.801735 0 2.102394 0 +O O70 1 0.74751699 0.36971576 0.45225304 1 0 -0.883054 0 1.778419 0 0 -0.822297 0 2.086456 0 0 -0.850277 0 2.060784 0 0 -0.438371 -0.802272 0 2.103592 0 +O O71 1 0.56999892 0.13008882 0.04774100 1 0 -0.882462 0 1.777112 0 0 -0.821701 0 2.08518 0 0 -0.849697 0 2.059512 0 0 -0.437742 -0.801687 0 2.102349 0 diff --git a/qmof_database/relaxed_structures/qmof-8d40aab.cif b/qmof_database/relaxed_structures/qmof-8d40aab.cif new file mode 100644 index 0000000000000000000000000000000000000000..c752efa4c0423175ddaceb4de9ffe6d69d611526 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-8d40aab.cif @@ -0,0 +1,129 @@ +# generated using pymatgen +data_CdH12C18SN2O7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.73153310 +_cell_length_b 9.09246151 +_cell_length_c 13.06474225 +_cell_angle_alpha 74.69615322 +_cell_angle_beta 88.28373648 +_cell_angle_gamma 74.63578730 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH12C18SN2O7 +_chemical_formula_sum 'Cd2 H24 C36 S2 N4 O14' +_cell_volume 853.41650868 +_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 0.98996233 0.94020137 0.36966702 1 0 1.186667 0 1.594942 0 0 1.001662 0 2.035288 0 0 1.062442 0 1.980881 0 0 0.780479 0.957637 0 2.073305 0 +Cd Cd1 1 0.01003998 0.05979680 0.63033267 1 0 1.186728 0 1.594944 0 0 1.00172 0 2.035294 0 0 1.062498 0 1.980888 0 0 0.780518 0.9577 0 2.073315 0 +H H2 1 0.14997671 0.46437722 0.62874482 1 0 0.110229 0 0.946481 0 0 0.118566 0 1.012019 0 0 0.122292 0 1.008721 0 0 0.111007 0.115742 0 1.014574 0 +H H3 1 0.85002229 0.53562332 0.37125450 1 0 0.110206 0 0.946469 0 0 0.118543 0 1.012016 0 0 0.122268 0 1.00872 0 0 0.111 0.115721 0 1.014569 0 +H H4 1 0.46242584 0.40813897 0.35752581 1 0 0.105951 0 0.943479 0 0 0.11374 0 1.009883 0 0 0.118173 0 1.00578 0 0 0.106902 0.110473 0 1.01283 0 +H H5 1 0.53757813 0.59185802 0.64247559 1 0 0.105923 0 0.943486 0 0 0.113718 0 1.009893 0 0 0.118148 0 1.005793 0 0 0.106902 0.110455 0 1.012818 0 +H H6 1 0.57083643 0.03611393 0.64928772 1 0 0.11248 0 0.944644 0 0 0.118092 0 1.013562 0 0 0.121932 0 1.010612 0 0 0.108459 0.115345 0 1.015605 0 +H H7 1 0.42916165 0.96388540 0.35071490 1 0 0.112497 0 0.944679 0 0 0.118123 0 1.013581 0 0 0.121963 0 1.010631 0 0 0.10849 0.115374 0 1.015623 0 +H H8 1 0.33483845 0.70622459 0.80101035 1 0 0.1254 0 0.95952 0 0 0.133622 0 1.018835 0 0 0.137596 0 1.015 0 0 0.133795 0.130626 0 1.021768 0 +H H9 1 0.66516371 0.29377832 0.19898847 1 0 0.125361 0 0.959581 0 0 0.133584 0 1.0189 0 0 0.137563 0 1.01506 0 0 0.133779 0.130589 0 1.021832 0 +H H10 1 0.23250111 0.47335511 0.90656545 1 0 0.141393 0 0.985872 0 0 0.148758 0 1.046379 0 0 0.152354 0 1.045029 0 0 0.115704 0.145891 0 1.047899 0 +H H11 1 0.76749918 0.52664543 0.09343385 1 0 0.141323 0 0.985946 0 0 0.148709 0 1.046434 0 0 0.152303 0 1.045089 0 0 0.115685 0.145892 0 1.047896 0 +H H12 1 0.28495473 0.63294103 0.18825780 1 0 0.14575 0 0.97911 0 0 0.152556 0 1.038361 0 0 0.157236 0 1.035393 0 0 0.118382 0.149074 0 1.040929 0 +H H13 1 0.71504319 0.36706305 0.81174166 1 0 0.145751 0 0.979129 0 0 0.152558 0 1.038376 0 0 0.157237 0 1.035409 0 0 0.118381 0.149071 0 1.040947 0 +H H14 1 0.39326515 0.85111493 0.07109575 1 0 0.109716 0 0.952134 0 0 0.115666 0 1.016345 0 0 0.119146 0 1.012947 0 0 0.129711 0.112848 0 1.019148 0 +H H15 1 0.60673349 0.14888678 0.92890336 1 0 0.109686 0 0.952 0 0 0.115638 0 1.016238 0 0 0.11912 0 1.012838 0 0 0.129693 0.112809 0 1.019049 0 +H H16 1 0.22596595 0.25772706 0.00776056 1 0 0.120019 0 0.971203 0 0 0.127266 0 1.035074 0 0 0.131131 0 1.033 0 0 0.108356 0.124262 0 1.037047 0 +H H17 1 0.77403397 0.74227467 0.99223623 1 0 0.120042 0 0.971194 0 0 0.127284 0 1.035064 0 0 0.131152 0 1.032987 0 0 0.108363 0.124279 0 1.037045 0 +H H18 1 0.13011494 0.03579678 0.12976902 1 0 0.086586 0 0.922171 0 0 0.09807 0 0.980021 0 0 0.100092 0 0.978297 0 0 0.121242 0.096492 0 0.981405 0 +H H19 1 0.86988720 0.96420614 0.87022827 1 0 0.086603 0 0.922174 0 0 0.098089 0 0.980028 0 0 0.100112 0 0.978304 0 0 0.121254 0.096515 0 0.981413 0 +H H20 1 0.03726928 0.26483504 0.36997802 1 0 0.107406 0 0.954195 0 0 0.113134 0 1.019762 0 0 0.116464 0 1.016576 0 0 0.121518 0.110637 0 1.022146 0 +H H21 1 0.96273396 0.73516433 0.63002067 1 0 0.107364 0 0.954154 0 0 0.113142 0 1.019683 0 0 0.116473 0 1.016495 0 0 0.121496 0.110642 0 1.022069 0 +H H22 1 0.12456339 0.49769431 0.25861669 1 0 0.120386 0 0.966635 0 0 0.127929 0 1.029197 0 0 0.130945 0 1.028588 0 0 0.113494 0.125587 0 1.030084 0 +H H23 1 0.87543617 0.50230860 0.74138143 1 0 0.120471 0 0.966629 0 0 0.128017 0 1.02917 0 0 0.131027 0 1.02857 0 0 0.113523 0.125676 0 1.030061 0 +H H24 1 0.40466338 0.88060033 0.88843525 1 0 0.305338 0 0.932575 0 0 0.281026 0 0.999637 0 0 0.290168 0 0.992674 0 0 0.310576 0.274454 0 1.004709 0 +H H25 1 0.59533526 0.11940138 0.11156463 1 0 0.305339 0 0.932581 0 0 0.281028 0 0.999641 0 0 0.290171 0 0.992677 0 0 0.310577 0.274457 0 1.004709 0 +C C26 1 0.35267173 0.24206648 0.64895316 1 0 -0.141022 0 3.75095 0 0 -0.107177 0 3.998363 0 0 -0.117966 0 4.020348 0 0 -0.021281 -0.100562 0 3.984052 0 +C C27 1 0.64732764 0.75793286 0.35104790 1 0 -0.141033 0 3.750929 0 0 -0.107176 0 3.998347 0 0 -0.117966 0 4.020333 0 0 -0.021266 -0.10056 0 3.984033 0 +C C28 1 0.25440193 0.39207807 0.59167344 1 0 -0.024407 0 3.6795 0 0 -0.066789 0 3.928714 0 0 -0.059982 0 3.94398 0 0 -0.067402 -0.071064 0 3.918307 0 +C C29 1 0.74559743 0.60792128 0.40832686 1 0 -0.024339 0 3.679507 0 0 -0.066754 0 3.928701 0 0 -0.059946 0 3.943965 0 0 -0.067397 -0.071032 0 3.918298 0 +C C30 1 0.29319505 0.45251540 0.48617411 1 0 -0.057688 0 3.733619 0 0 -0.028728 0 3.967459 0 0 -0.039582 0 3.99079 0 0 -0.013641 -0.022143 0 3.951816 0 +C C31 1 0.70680597 0.54748276 0.51382637 1 0 -0.05775 0 3.733648 0 0 -0.0287 0 3.967373 0 0 -0.039548 0 3.990698 0 0 -0.01362 -0.02212 0 3.951738 0 +C C32 1 0.42928764 0.36064066 0.43901910 1 0 -0.044765 0 3.668889 0 0 -0.085505 0 3.917234 0 0 -0.08019 0 3.934131 0 0 -0.066989 -0.088455 0 3.905349 0 +C C33 1 0.57071504 0.63935632 0.56098156 1 0 -0.044649 0 3.668683 0 0 -0.085441 0 3.916998 0 0 -0.080131 0 3.933895 0 0 -0.066955 -0.08838 0 3.90511 0 +C C34 1 0.52949357 0.21111273 0.49716982 1 0 -0.06541 0 3.733043 0 0 -0.035711 0 3.967145 0 0 -0.046704 0 3.989972 0 0 -0.016569 -0.029352 0 3.951999 0 +C C35 1 0.47050616 0.78888543 0.50283069 1 0 -0.065513 0 3.732907 0 0 -0.035764 0 3.966968 0 0 -0.046749 0 3.989787 0 0 -0.016631 -0.029408 0 3.951822 0 +C C36 1 0.49159066 0.15128691 0.60321015 1 0 -0.02476 0 3.674731 0 0 -0.068404 0 3.928899 0 0 -0.062038 0 3.944825 0 0 -0.068848 -0.071986 0 3.91822 0 +C C37 1 0.50840964 0.84871361 0.39679145 1 0 -0.024781 0 3.67472 0 0 -0.068459 0 3.928865 0 0 -0.062096 0 3.944787 0 0 -0.068881 -0.072041 0 3.918186 0 +C C38 1 0.68251116 0.11982599 0.44711271 1 0 0.647028 0 3.923584 0 0 0.595271 0 4.213288 0 0 0.62972 0 4.209003 0 0 0.198042 0.571743 0 4.215508 0 +C C39 1 0.31749058 0.88016981 0.55288895 1 0 0.647003 0 3.923634 0 0 0.595235 0 4.21332 0 0 0.629682 0 4.209042 0 0 0.198009 0.571707 0 4.21554 0 +C C40 1 0.19552011 0.61830182 0.42719235 1 0 0.6223 0 3.949534 0 0 0.573057 0 4.239949 0 0 0.606554 0 4.237006 0 0 0.19278 0.550307 0 4.241296 0 +C C41 1 0.80447610 0.38169515 0.57280921 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3.941482 0 +C C48 1 0.29273363 0.64184354 0.10330700 1 0 -0.142048 0 3.631428 0 0 -0.159084 0 3.875883 0 0 -0.167301 0 3.894973 0 0 -0.065419 -0.154246 0 3.863703 0 +C C49 1 0.70726465 0.35815935 0.89669190 1 0 -0.142051 0 3.63148 0 0 -0.159071 0 3.875949 0 0 -0.167287 0 3.895037 0 0 -0.065417 -0.154226 0 3.863758 0 +C C50 1 0.35137817 0.76538360 0.03974869 1 0 0.145387 0 3.601882 0 0 0.105363 0 3.855182 0 0 0.113547 0 3.870199 0 0 0.06798 0.100034 0 3.845248 0 +C C51 1 0.64862306 0.23461812 0.96025114 1 0 0.145425 0 3.60172 0 0 0.105362 0 3.855069 0 0 0.113543 0 3.870088 0 0 0.067974 0.100039 0 3.84513 0 +C C52 1 0.18767564 0.39742630 0.12374731 1 0 0.08266 0 3.738649 0 0 0.094752 0 3.971156 0 0 0.097695 0 3.992781 0 0 0.011742 0.093028 0 3.956147 0 +C C53 1 0.81232429 0.60257543 0.87625102 1 0 0.082591 0 3.738756 0 0 0.094767 0 3.971145 0 0 0.09771 0 3.99277 0 0 0.011726 0.093044 0 3.956131 0 +C C54 1 0.18627450 0.26528609 0.08747239 1 0 -0.148362 0 3.670574 0 0 -0.168209 0 3.921647 0 0 -0.175068 0 3.941782 0 0 -0.080414 -0.16389 0 3.908478 0 +C C55 1 0.81372377 0.73471681 0.91252575 1 0 -0.148377 0 3.670604 0 0 -0.168256 0 3.92167 0 0 -0.175113 0 3.9418 0 0 -0.080459 -0.163936 0 3.908505 0 +C C56 1 0.13328372 0.14015281 0.15506556 1 0 0.144027 0 3.695439 0 0 0.110818 0 3.952477 0 0 0.118577 0 3.970741 0 0 0.051396 0.105657 0 3.940207 0 +C C57 1 0.86671584 0.85985009 0.84493178 1 0 0.144107 0 3.695484 0 0 0.110885 0 3.952519 0 0 0.118645 0 3.970786 0 0 0.051444 0.105718 0 3.940258 0 +C C58 1 0.08073523 0.26741842 0.28948011 1 0 0.140241 0 3.650325 0 0 0.109534 0 3.900834 0 0 0.1164 0 3.919001 0 0 0.054653 0.104965 0 3.888358 0 +C C59 1 0.91926670 0.73258095 0.71051707 1 0 0.14051 0 3.650119 0 0 0.109733 0 3.900656 0 0 0.116601 0 3.918816 0 0 0.054812 0.105171 0 3.888178 0 +C C60 1 0.13098317 0.39718419 0.22685049 1 0 -0.133375 0 3.659548 0 0 -0.151313 0 3.905949 0 0 -0.158466 0 3.926809 0 0 -0.071612 -0.146284 0 3.891801 0 +C C61 1 0.86901804 0.60281754 0.77314704 1 0 -0.133591 0 3.659716 0 0 -0.151549 0 3.90612 0 0 -0.158698 0 3.926982 0 0 -0.07172 -0.146525 0 3.891976 0 +S S62 1 0.29606794 0.17030257 0.78263835 1 0 1.30925 0 5.620537 0 0 1.2119 0 6.139087 0 0 1.260408 0 6.114517 0 0 0.511692 1.178433 0 6.154892 0 +S S63 1 0.70393107 0.82969795 0.21736250 1 0 1.309245 0 5.620544 0 0 1.211886 0 6.1391 0 0 1.260395 0 6.114527 0 0 0.511684 1.178428 0 6.154897 0 +N N64 1 0.36400507 0.78168212 0.93443870 1 0 -0.212101 0 3.474944 0 0 -0.139336 0 3.699999 0 0 -0.154853 0 3.717465 0 0 -0.336946 -0.128628 0 3.687986 0 +N N65 1 0.63599394 0.21831841 0.06556215 1 0 -0.212094 0 3.474963 0 0 -0.139303 0 3.700013 0 0 -0.15482 0 3.717482 0 0 -0.336912 -0.128594 0 3.687992 0 +N N66 1 0.08294875 0.14006588 0.25443950 1 0 -0.329688 0 3.258098 0 0 -0.249588 0 3.524827 0 0 -0.271093 0 3.543977 0 0 -0.322887 -0.234642 0 3.511687 0 +N N67 1 0.91705304 0.85993822 0.74555835 1 0 -0.329892 0 3.258057 0 0 -0.249769 0 3.524814 0 0 -0.271273 0 3.543959 0 0 -0.32298 -0.234826 0 3.511679 0 +O O68 1 0.80268628 0.00649868 0.50813828 1 0 -0.688523 0 2.055395 0 0 -0.612279 0 2.315067 0 0 -0.645422 0 2.306692 0 0 -0.333959 -0.588524 0 2.319981 0 +O O69 1 0.19731605 0.99349948 0.49186448 1 0 -0.688496 0 2.055326 0 0 -0.612285 0 2.315049 0 0 -0.645412 0 2.30664 0 0 -0.333932 -0.58853 0 2.319959 0 +O O70 1 0.69154517 0.15468202 0.34713828 1 0 -0.632153 0 1.965197 0 0 -0.580462 0 2.204486 0 0 -0.607266 0 2.196211 0 0 -0.323929 -0.561179 0 2.209479 0 +O O71 1 0.30845543 0.84530904 0.65286350 1 0 -0.632119 0 1.965275 0 0 -0.58042 0 2.20456 0 0 -0.607223 0 2.196288 0 0 -0.323904 -0.561137 0 2.209543 0 +O O72 1 0.23113965 0.67573948 0.33263403 1 0 -0.628076 0 1.947616 0 0 -0.576772 0 2.176962 0 0 -0.602383 0 2.169857 0 0 -0.323737 -0.558769 0 2.181631 0 +O O73 1 0.76885750 0.32425868 0.66736729 1 0 -0.628084 0 1.94751 0 0 -0.576791 0 2.176857 0 0 -0.602397 0 2.169744 0 0 -0.32375 -0.558789 0 2.181528 0 +O O74 1 0.07880771 0.69665922 0.47924479 1 0 -0.648853 0 2.029905 0 0 -0.576227 0 2.27803 0 0 -0.609267 0 2.272059 0 0 -0.327697 -0.55259 0 2.281158 0 +O O75 1 0.92118980 0.30333775 0.52075751 1 0 -0.648925 0 2.029853 0 0 -0.576288 0 2.277965 0 0 -0.60933 0 2.272001 0 0 -0.327762 -0.552648 0 2.281096 0 +O O76 1 0.24973966 0.30555954 0.82803117 1 0 -0.658962 0 1.971204 0 0 -0.611291 0 2.218574 0 0 -0.631954 0 2.20573 0 0 -0.341121 -0.596606 0 2.226918 0 +O O77 1 0.75025935 0.69444099 0.17196892 1 0 -0.658958 0 1.97117 0 0 -0.611285 0 2.218533 0 0 -0.631947 0 2.205687 0 0 -0.341116 -0.596616 0 2.226888 0 +O O78 1 0.45724482 0.04595381 0.83613650 1 0 -0.670694 0 1.970363 0 0 -0.619122 0 2.215381 0 0 -0.639563 0 2.201595 0 0 -0.342986 -0.604524 0 2.22443 0 +O O79 1 0.54275548 0.95404672 0.16386433 1 0 -0.670671 0 1.970439 0 0 -0.619112 0 2.215478 0 0 -0.639551 0 2.20169 0 0 -0.342972 -0.604523 0 2.224534 0 +O O80 1 0.14317233 0.10200952 0.77907078 1 0 -0.703573 0 2.015549 0 0 -0.646672 0 2.291608 0 0 -0.670444 0 2.274085 0 0 -0.358088 -0.62924 0 2.302559 0 +O O81 1 0.85682889 0.89799220 0.22092828 1 0 -0.703578 0 2.015485 0 0 -0.646677 0 2.291549 0 0 -0.670447 0 2.274023 0 0 -0.358106 -0.629242 0 2.30249 0 diff --git a/qmof_database/relaxed_structures/qmof-8f56928.cif b/qmof_database/relaxed_structures/qmof-8f56928.cif new file mode 100644 index 0000000000000000000000000000000000000000..079374d113ea29cdb6bba3d8a2a57072e7d86f4e --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-8f56928.cif @@ -0,0 +1,115 @@ +# generated using pymatgen +data_CaH4C5N2O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.63081000 +_cell_length_b 8.78440304 +_cell_length_c 12.71959570 +_cell_angle_alpha 89.99967455 +_cell_angle_beta 89.99956985 +_cell_angle_gamma 105.46565813 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CaH4C5N2O5 +_chemical_formula_sum 'Ca4 H16 C20 N8 O20' +_cell_volume 714.06010054 +_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 +Ca Ca0 1 0.73992819 0.89363248 0.33060954 1 0 1.512328 0 1.125129 0 0 1.367367 0 1.487819 0 0 1.410964 0 1.444094 0 0 0.893341 1.334577 0 1.518916 0 +Ca Ca1 1 0.73992728 0.39362788 0.16938527 1 0 1.512342 0 1.125075 0 0 1.367469 0 1.487652 0 0 1.411066 0 1.443925 0 0 0.89336 1.334683 0 1.518745 0 +Ca Ca2 1 0.26007371 0.10636933 0.66938928 1 0 1.512361 0 1.125081 0 0 1.36739 0 1.487794 0 0 1.410984 0 1.444072 0 0 0.893359 1.334603 0 1.518888 0 +Ca Ca3 1 0.26007041 0.60637035 0.83061512 1 0 1.512369 0 1.125057 0 0 1.367512 0 1.487617 0 0 1.411104 0 1.443892 0 0 0.893378 1.334728 0 1.51871 0 +H H4 1 0.73578589 0.20921017 0.42129695 1 0 0.444186 0 0.851233 0 0 0.41245 0 0.915623 0 0 0.424062 0 0.89866 0 0 0.303397 0.404159 0 0.927722 0 +H H5 1 0.73578422 0.70920478 0.07870096 1 0 0.444219 0 0.851193 0 0 0.412464 0 0.915615 0 0 0.424077 0 0.898652 0 0 0.303415 0.404176 0 0.92771 0 +H H6 1 0.26421865 0.79079050 0.57870266 1 0 0.444182 0 0.851241 0 0 0.412442 0 0.915638 0 0 0.424055 0 0.898675 0 0 0.303395 0.404152 0 0.927734 0 +H H7 1 0.26421953 0.29079353 0.92130022 1 0 0.444124 0 0.851337 0 0 0.412395 0 0.915704 0 0 0.424008 0 0.898741 0 0 0.303389 0.404111 0 0.92779 0 +H H8 1 0.71168189 0.10649519 0.52468020 1 0 0.423449 0 0.867133 0 0 0.389115 0 0.939543 0 0 0.400439 0 0.922503 0 0 0.306737 0.380927 0 0.951838 0 +H H9 1 0.71168796 0.60649461 0.97531697 1 0 0.423411 0 0.867139 0 0 0.389081 0 0.939579 0 0 0.400405 0 0.922536 0 0 0.306726 0.380895 0 0.951874 0 +H H10 1 0.28831658 0.89350540 0.47531862 1 0 0.423436 0 0.867132 0 0 0.389101 0 0.939557 0 0 0.400425 0 0.922516 0 0 0.306732 0.380911 0 0.951855 0 +H H11 1 0.28831315 0.39350484 0.02468421 1 0 0.423437 0 0.867105 0 0 0.389113 0 0.939532 0 0 0.400434 0 0.922493 0 0 0.306748 0.380922 0 0.951834 0 +H H12 1 0.77101486 0.86949929 0.63091467 1 0 0.297269 0 0.932582 0 0 0.276235 0 0.99513 0 0 0.284808 0 0.988454 0 0 0.334964 0.270227 0 0.999884 0 +H H13 1 0.77101477 0.36949705 0.86908203 1 0 0.297324 0 0.932622 0 0 0.276279 0 0.995186 0 0 0.284852 0 0.988509 0 0 0.334957 0.270266 0 0.999938 0 +H H14 1 0.22898440 0.13050366 0.36908965 1 0 0.297328 0 0.93257 0 0 0.276295 0 0.995108 0 0 0.284862 0 0.988435 0 0 0.334992 0.270284 0 0.999861 0 +H H15 1 0.22898977 0.63050362 0.13091915 1 0 0.29728 0 0.932674 0 0 0.276243 0 0.995223 0 0 0.284816 0 0.988547 0 0 0.334947 0.270233 0 0.999975 0 +H H16 1 0.77521489 0.39215381 0.59305748 1 0 0.145195 0 0.966367 0 0 0.153036 0 1.027469 0 0 0.156956 0 1.025547 0 0 0.11993 0.150209 0 1.029016 0 +H H17 1 0.77519376 0.89214548 0.90693833 1 0 0.145235 0 0.966295 0 0 0.153061 0 1.027423 0 0 0.156981 0 1.025498 0 0 0.119925 0.150241 0 1.028974 0 +H H18 1 0.22479116 0.60784687 0.40694370 1 0 0.145169 0 0.966384 0 0 0.153043 0 1.027457 0 0 0.156963 0 1.025535 0 0 0.119923 0.150224 0 1.028976 0 +H H19 1 0.22478721 0.10784785 0.09305892 1 0 0.145221 0 0.966316 0 0 0.153065 0 1.02742 0 0 0.156983 0 1.025499 0 0 0.11992 0.150237 0 1.028964 0 +C C20 1 0.74564949 0.52376401 0.37356288 1 0 0.632043 0 3.967741 0 0 0.581914 0 4.262227 0 0 0.615864 0 4.254529 0 0 0.214562 0.558796 0 4.266723 0 +C C21 1 0.74564564 0.02376224 0.12643415 1 0 0.631801 0 3.967776 0 0 0.581595 0 4.262392 0 0 0.615553 0 4.25469 0 0 0.214455 0.558471 0 4.266887 0 +C C22 1 0.25435695 0.47623785 0.62643752 1 0 0.632056 0 3.967566 0 0 0.581876 0 4.262135 0 0 0.615832 0 4.254434 0 0 0.214582 0.558749 0 4.26664 0 +C C23 1 0.25434942 0.97623714 0.87356546 1 0 0.631947 0 3.967807 0 0 0.581721 0 4.262435 0 0 0.615678 0 4.25473 0 0 0.214467 0.558591 0 4.266944 0 +C C24 1 0.75567800 0.58586474 0.48164086 1 0 0.029859 0 3.806971 0 0 0.029588 0 4.072897 0 0 0.028225 0 4.091184 0 0 0.090484 0.030409 0 4.060567 0 +C C25 1 0.75566554 0.08585943 0.01835353 1 0 0.029877 0 3.80694 0 0 0.029604 0 4.072926 0 0 0.02824 0 4.091212 0 0 0.090407 0.03043 0 4.060605 0 +C C26 1 0.24432844 0.41413713 0.51835875 1 0 0.029927 0 3.806847 0 0 0.02967 0 4.072802 0 0 0.028305 0 4.091091 0 0 0.090501 0.030492 0 4.060478 0 +C C27 1 0.24432346 0.91413987 0.98164529 1 0 0.029806 0 3.807103 0 0 0.029558 0 4.073052 0 0 0.02819 0 4.091339 0 0 0.090474 0.030383 0 4.060734 0 +C C28 1 0.76989407 0.51233349 0.57835553 1 0 -0.180884 0 3.663133 0 0 -0.221447 0 3.931586 0 0 -0.225677 0 3.949684 0 0 -0.08654 -0.218665 0 3.919675 0 +C C29 1 0.76988007 0.01232811 0.92164022 1 0 -0.180991 0 3.66306 0 0 -0.221553 0 3.931501 0 0 -0.225784 0 3.949599 0 0 -0.086536 -0.218786 0 3.919601 0 +C C30 1 0.23011047 0.48766717 0.42164330 1 0 -0.180948 0 3.663205 0 0 -0.22155 0 3.931643 0 0 -0.225778 0 3.949738 0 0 -0.086567 -0.218763 0 3.919724 0 +C C31 1 0.23010662 0.98766881 0.07835625 1 0 -0.181002 0 3.663207 0 0 -0.221553 0 3.931633 0 0 -0.225783 0 3.949732 0 0 -0.086567 -0.218769 0 3.919708 0 +C C32 1 0.76515540 0.62636759 0.65347405 1 0 0.053683 0 3.685055 0 0 0.04138 0 3.952409 0 0 0.043033 0 3.966376 0 0 0.109196 0.040278 0 3.9432 0 +C C33 1 0.76514244 0.12636193 0.84652048 1 0 0.053715 0 3.685074 0 0 0.04151 0 3.95243 0 0 0.043162 0 3.966402 0 0 0.109221 0.040424 0 3.943194 0 +C C34 1 0.23484459 0.37363302 0.34652634 1 0 0.053707 0 3.68502 0 0 0.041448 0 3.952392 0 0 0.043095 0 3.966359 0 0 0.109231 0.040343 0 3.943175 0 +C C35 1 0.23484729 0.87363503 0.15347756 1 0 0.053795 0 3.684965 0 0 0.041482 0 3.952391 0 0 0.043137 0 3.966357 0 0 0.109201 0.040395 0 3.943156 0 +C C36 1 0.76253325 0.61336334 0.77011773 1 0 0.68675 0 3.891262 0 0 0.631664 0 4.193436 0 0 0.6681 0 4.179483 0 0 0.251228 0.606701 0 4.202319 0 +C C37 1 0.76253350 0.11336039 0.72988001 1 0 0.687039 0 3.890747 0 0 0.631737 0 4.19323 0 0 0.66817 0 4.179283 0 0 0.251259 0.606756 0 4.202127 0 +C C38 1 0.23746707 0.38663375 0.22988581 1 0 0.686963 0 3.891011 0 0 0.631775 0 4.193335 0 0 0.668217 0 4.179374 0 0 0.251302 0.606809 0 4.202221 0 +C C39 1 0.23746347 0.88664019 0.27011882 1 0 0.686848 0 3.890987 0 0 0.631659 0 4.193327 0 0 0.668095 0 4.179374 0 0 0.25123 0.606683 0 4.202219 0 +N N40 1 0.74729840 0.73665602 0.49618664 1 0 -0.28277 0 3.022276 0 0 -0.257449 0 3.296968 0 0 -0.264979 0 3.312083 0 0 -0.261741 -0.251653 0 3.286444 0 +N N41 1 0.74729911 0.23665340 0.00380798 1 0 -0.282818 0 3.022417 0 0 -0.257506 0 3.297113 0 0 -0.265041 0 3.312234 0 0 -0.26182 -0.251726 0 3.286596 0 +N N42 1 0.25270462 0.26334462 0.50381376 1 0 -0.282791 0 3.022223 0 0 -0.25747 0 3.296937 0 0 -0.265008 0 3.312058 0 0 -0.261764 -0.251685 0 3.286418 0 +N N43 1 0.25269976 0.76334837 0.99619163 1 0 -0.28271 0 3.022466 0 0 -0.257405 0 3.297148 0 0 -0.264935 0 3.312265 0 0 -0.261771 -0.251623 0 3.286635 0 +N N44 1 0.74854364 0.75684378 0.60008770 1 0 -0.122415 0 3.472516 0 0 -0.067846 0 3.709997 0 0 -0.077515 0 3.725999 0 0 -0.243305 -0.061485 0 3.699243 0 +N N45 1 0.74853842 0.25684111 0.89990638 1 0 -0.12252 0 3.472656 0 0 -0.067944 0 3.710122 0 0 -0.077612 0 3.726124 0 0 -0.243205 -0.061551 0 3.699329 0 +N N46 1 0.25145714 0.24315919 0.39991348 1 0 -0.122572 0 3.472444 0 0 -0.068011 0 3.709956 0 0 -0.077671 0 3.72596 0 0 -0.243373 -0.06163 0 3.699179 0 +N N47 1 0.25146006 0.74315949 0.10009244 1 0 -0.12253 0 3.472788 0 0 -0.067934 0 3.710275 0 0 -0.077602 0 3.726276 0 0 -0.243223 -0.061551 0 3.699495 0 +O O48 1 0.74628278 0.61934604 0.29710586 1 0 -0.709818 0 1.935217 0 0 -0.647306 0 2.175635 0 0 -0.675625 0 2.16775 0 0 -0.367085 -0.627064 0 2.180272 0 +O O49 1 0.74628236 0.11933988 0.20288765 1 0 -0.70968 0 1.935328 0 0 -0.647151 0 2.17581 0 0 -0.675456 0 2.167888 0 0 -0.367071 -0.626899 0 2.180443 0 +O O50 1 0.25372254 0.38065698 0.70289611 1 0 -0.709826 0 1.93515 0 0 -0.64731 0 2.175651 0 0 -0.675602 0 2.167695 0 0 -0.367105 -0.627065 0 2.180289 0 +O O51 1 0.25371652 0.88066189 0.79711118 1 0 -0.709739 0 1.935376 0 0 -0.647205 0 2.17586 0 0 -0.675515 0 2.167946 0 0 -0.367079 -0.626949 0 2.180494 0 +O O52 1 0.73593823 0.37894709 0.35812008 1 0 -0.667548 0 2.031744 0 0 -0.606354 0 2.268204 0 0 -0.633217 0 2.25945 0 0 -0.341767 -0.587415 0 2.273813 0 +O O53 1 0.73593833 0.87893626 0.14187559 1 0 -0.667424 0 2.031575 0 0 -0.606164 0 2.268038 0 0 -0.633029 0 2.259285 0 0 -0.341641 -0.587218 0 2.273647 0 +O O54 1 0.26406367 0.62105472 0.64188189 1 0 -0.667538 0 2.031706 0 0 -0.606346 0 2.268215 0 0 -0.63321 0 2.25946 0 0 -0.34176 -0.587398 0 2.273819 0 +O O55 1 0.26406009 0.12105962 0.85812402 1 0 -0.66744 0 2.031559 0 0 -0.606185 0 2.268033 0 0 -0.633051 0 2.259277 0 0 -0.34163 -0.587239 0 2.273641 0 +O O56 1 0.63123798 0.66408055 0.82256137 1 0 -0.681918 0 1.970844 0 0 -0.617936 0 2.210275 0 0 -0.644568 0 2.197296 0 0 -0.345211 -0.598977 0 2.218715 0 +O O57 1 0.63123692 0.16407586 0.67742959 1 0 -0.682084 0 1.970502 0 0 -0.617978 0 2.209976 0 0 -0.64461 0 2.197001 0 0 -0.345276 -0.599011 0 2.21842 0 +O O58 1 0.36876122 0.33591770 0.17744060 1 0 -0.681984 0 1.970643 0 0 -0.617987 0 2.21018 0 0 -0.644609 0 2.197169 0 0 -0.345251 -0.599029 0 2.218623 0 +O O59 1 0.36876419 0.83592359 0.32256687 1 0 -0.682034 0 1.970653 0 0 -0.617957 0 2.210049 0 0 -0.64459 0 2.19707 0 0 -0.345254 -0.598994 0 2.218492 0 +O O60 1 0.89076300 0.54510325 0.81147428 1 0 -0.689299 0 2.006072 0 0 -0.627141 0 2.249163 0 0 -0.653997 0 2.236952 0 0 -0.353499 -0.607987 0 2.257 0 +O O61 1 0.89075876 0.04510309 0.68852402 1 0 -0.689363 0 2.005954 0 0 -0.627143 0 2.249189 0 0 -0.653996 0 2.236979 0 0 -0.353464 -0.607976 0 2.257023 0 +O O62 1 0.10924226 0.45489507 0.18852690 1 0 -0.689325 0 2.005925 0 0 -0.627166 0 2.249122 0 0 -0.654022 0 2.236904 0 0 -0.353518 -0.608007 0 2.256952 0 +O O63 1 0.10923821 0.95489748 0.31147637 1 0 -0.689332 0 2.006046 0 0 -0.627132 0 2.249201 0 0 -0.653984 0 2.236987 0 0 -0.353488 -0.607966 0 2.257031 0 +O O64 1 0.73487427 0.10269025 0.44870998 1 0 -0.890107 0 1.784127 0 0 -0.837307 0 1.975272 0 0 -0.856923 0 1.940439 0 0 -0.624706 -0.823101 0 1.999912 0 +O O65 1 0.73487391 0.60268755 0.05128756 1 0 -0.890111 0 1.784077 0 0 -0.837322 0 1.975262 0 0 -0.856938 0 1.94043 0 0 -0.624706 -0.823115 0 1.999897 0 +O O66 1 0.26512724 0.89731038 0.55128963 1 0 -0.890094 0 1.78413 0 0 -0.837288 0 1.975291 0 0 -0.856905 0 1.940458 0 0 -0.624699 -0.823087 0 1.99993 0 +O O67 1 0.26513024 0.39731193 0.94871283 1 0 -0.890062 0 1.784141 0 0 -0.837291 0 1.97534 0 0 -0.856908 0 1.940513 0 0 -0.624714 -0.823085 0 1.999974 0 diff --git a/qmof_database/relaxed_structures/qmof-9118ee0.cif b/qmof_database/relaxed_structures/qmof-9118ee0.cif new file mode 100644 index 0000000000000000000000000000000000000000..66d460ee7616516cb3d0fc6ada37ca2470fc973e --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-9118ee0.cif @@ -0,0 +1,185 @@ +# generated using pymatgen +data_Zn4H33C78N23O14 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 18.81361868 +_cell_length_b 20.24242059 +_cell_length_c 19.68870988 +_cell_angle_alpha 106.51479408 +_cell_angle_beta 108.83802645 +_cell_angle_gamma 109.64691028 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn4H33C78N23O14 +_chemical_formula_sum 'Zn4 H33 C78 N23 O14' +_cell_volume 5999.27281218 +_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 0.12379727 0.51046882 0.11800815 1 1.205575 0 0.756905 0.633941 0 2.423358 0 +Zn Zn1 1 0.89368662 0.48440077 0.87740228 1 1.241873 0 0.718115 0.663569 0 2.334376 0 +Zn Zn2 1 0.89578074 0.39372848 0.00866720 1 1.233054 0 0.733167 0.656891 0 2.389269 0 +Zn Zn3 1 0.12938741 0.61743732 0.00183544 1 1.233666 0 0.739131 0.664068 0 2.386482 0 +H H4 1 0.17632164 0.36179579 0.13007586 1 0.148861 0 0.133468 0.127946 0 0.971955 0 +H H5 1 0.78279959 0.22337561 0.87229759 1 0.137432 0 0.121326 0.113485 0 1.029519 0 +H H6 1 0.81549876 0.34227194 0.72546669 1 0.125061 0 0.125358 0.122768 0 0.998441 0 +H H7 1 0.14165274 0.36595203 0.99795191 1 0.121171 0 0.124027 0.116971 0 1.014061 0 +H H8 1 0.15180036 0.64722866 0.83878108 1 0.105284 0 0.128282 0.125997 0 0.981896 0 +H H9 1 0.85175610 0.49592725 0.12714641 1 0.086149 0 0.1284 0.120082 0 0.991644 0 +H H10 1 0.84157174 0.60920834 0.89408571 1 0.158769 0 0.122669 0.126157 0 1.052551 0 +H H11 1 0.12641305 0.63116957 0.26345309 1 0.132703 0 0.120616 0.108479 0 1.042595 0 +H H12 1 0.22025680 0.78203808 0.16121718 1 0.138978 0 0.122351 0.114794 0 1.012218 0 +H H13 1 0.71055847 0.36356013 0.00569192 1 0.117445 0 0.134453 0.12879 0 0.966405 0 +H H14 1 0.84604516 0.57161322 0.50976708 1 0.132711 0 0.125001 0.145145 0 0.97971 0 +H H15 1 0.10188005 0.72587688 0.49129699 1 0.123129 0 0.115609 0.12649 0 0.979025 0 +H H16 1 0.11665926 0.72589458 0.62094787 1 0.095544 0 0.117647 0.122647 0 0.970485 0 +H H17 1 0.55012516 0.12343532 0.50825113 1 0.099297 0 0.114155 0.120464 0 0.975129 0 +H H18 1 0.42388732 0.00521018 0.39084133 1 0.086331 0 0.113441 0.119189 0 0.976742 0 +H H19 1 0.13733746 0.08080594 0.97036882 1 0.152585 0 0.121878 0.138917 0 0.986995 0 +H H20 1 0.84887114 0.87292567 0.88561005 1 0.118377 0 0.119215 0.127347 0 0.969436 0 +H H21 1 0.87711279 0.01096717 0.92851514 1 0.102549 0 0.118121 0.124721 0 0.970638 0 +H H22 1 0.08823284 0.86568640 0.07273884 1 0.057804 0 0.105162 0.10747 0 0.995389 0 +H H23 1 0.22219663 0.98731478 0.12683582 1 0.065704 0 0.104716 0.102071 0 0.98632 0 +H H24 1 0.34356560 0.98075116 0.10534540 1 0.080402 0 0.107808 0.103764 0 0.983553 0 +H H25 1 0.33012256 0.85124869 0.03037223 1 0.083727 0 0.108891 0.108112 0 0.978337 0 +H H26 1 0.19570205 0.73122215 0.97254119 1 0.052057 0 0.095215 0.0913 0 1.07462 0 +H H27 1 0.39051621 0.01566849 0.67739673 1 0.072975 0 0.10288 0.105736 0 0.994128 0 +H H28 1 0.42633595 0.03744099 0.81735715 1 0.042302 0 0.104211 0.100351 0 0.98886 0 +H H29 1 0.56883153 0.06039493 0.90875766 1 0.034429 0 0.101875 0.097141 0 0.993036 0 +H H30 1 0.67427816 0.05930837 0.85858950 1 0.059701 0 0.096513 0.093868 0 1.012169 0 +H H31 1 0.63777134 0.03615686 0.71792794 1 0.072709 0 0.102883 0.105154 0 0.993119 0 +H H32 1 0.27452529 0.71722984 0.39577295 1 0.071778 0 0.100746 0.103831 0 1.023631 0 +H H33 1 0.32097226 0.66577525 0.49182313 1 0.088578 0 0.108247 0.108045 0 0.98479 0 +H H34 1 0.35562068 0.55636876 0.45337503 1 0.064163 0 0.107635 0.103901 0 0.986044 0 +H H35 1 0.34609365 0.50108561 0.31853843 1 0.064014 0 0.103478 0.099643 0 0.989475 0 +H H36 1 0.30369486 0.55548741 0.22327250 1 0.034121 0 0.096682 0.094533 0 1.014295 0 +C C37 1 0.10929897 0.34656550 0.10557070 1 0.366768 0 0.027387 -0.052354 0 3.902501 0 +C C38 1 0.94851991 0.53355591 0.76593523 1 0.848631 0 0.184362 0.080246 0 3.995858 0 +C C39 1 0.80513038 0.26396924 0.84881653 1 0.433993 0 0.017401 -0.034632 0 3.918196 0 +C C40 1 0.20290150 0.51657993 0.95994807 1 0.826832 0 0.197406 0.106823 0 3.947046 0 +C C41 1 0.82127862 0.32472668 0.77327060 1 0.457184 0 0.018476 -0.028478 0 3.914587 0 +C C42 1 0.15544462 0.41784948 0.98806164 1 0.410385 0 0.025353 -0.035988 0 3.87546 0 +C C43 1 0.08669982 0.60768661 0.82189242 1 0.462666 0 0.022222 -0.043374 0 3.898158 0 +C C44 1 0.96945834 0.29043864 0.04928716 1 0.836812 0 0.189787 0.091023 0 3.981253 0 +C C45 1 0.03770656 0.27168564 0.06149894 1 0.15295 0 9.3e-05 0.037091 0 4.136637 0 +C C46 1 0.01132560 0.58572154 0.75488160 1 0.114297 0 -0.00255 0.036369 0 4.151536 0 +C C47 1 0.76920825 0.25375765 0.76949374 1 0.13166 0 -0.024676 0.046146 0 4.186154 0 +C C48 1 0.21044023 0.44852027 0.95772748 1 0.136745 0 0.000529 0.023036 0 4.154152 0 +C C49 1 0.25632960 0.66856309 0.24445777 1 0.437202 0 0.09895 0.106083 0 3.998853 0 +C C50 1 0.70603408 0.44079001 0.88032363 1 0.786674 0 0.192517 0.108964 0 3.940816 0 +C C51 1 0.92011712 0.52155343 0.14880566 1 0.45179 0 0.031292 -0.018765 0 3.90479 0 +C C52 1 0.05033647 0.71985367 0.98521772 1 0.446004 0 0.111194 0.129905 0 3.965056 0 +C C53 1 0.91062181 0.63887744 0.92648503 1 0.397831 0 0.020297 -0.02916 0 3.919629 0 +C C54 1 0.06096101 0.59084851 0.21869304 1 0.432547 0 0.027752 -0.020733 0 3.898554 0 +C C55 1 0.22639304 0.73738161 0.17911785 1 0.457625 0 0.028633 -0.015954 0 3.934553 0 +C C56 1 0.71827151 0.39029581 0.96615982 1 0.429173 0 0.030828 -0.033759 0 3.928465 0 +C C57 1 0.26454205 0.74394950 0.25692677 1 0.076079 0 -0.022222 -0.005572 0 4.148215 0 +C C58 1 0.66030925 0.40640862 0.91663125 1 0.171426 0 -0.010727 -0.007396 0 4.188205 0 +C C59 1 0.98571843 0.58208872 0.22413694 1 0.188866 0 -0.020532 0.040382 0 4.174542 0 +C C60 1 0.96917389 0.71387864 0.94386403 1 0.163074 0 -0.021714 -0.009171 0 4.15078 0 +C C61 1 0.26510016 0.42377121 0.93888565 1 0.180464 0 -0.024728 -0.065011 0 4.072144 0 +C C62 1 0.31987454 0.40879705 0.92793203 1 -0.287695 0 -0.017673 -0.00811 0 4.286495 0 +C C63 1 0.38269938 0.39732818 0.91887645 1 0.089863 0 -0.014531 -0.02068 0 4.211857 0 +C C64 1 0.44489585 0.39263823 0.91385796 1 -0.090245 0 -0.000353 0.019798 0 4.2058 0 +C C65 1 0.51473528 0.39230754 0.91119953 1 0.027899 0 -0.026236 -0.044376 0 4.273798 0 +C C66 1 0.58156429 0.39688703 0.91097130 1 -0.140741 0 -0.001103 -0.008845 0 4.05461 0 +C C67 1 0.89485529 0.60669752 0.43456150 1 0.23402 0 0.080967 0.028664 0 3.879817 0 +C C68 1 0.96694195 0.64563464 0.42527476 1 0.096676 0 0.016583 0.110198 0 4.080117 0 +C C69 1 0.04615074 0.69238129 0.49599665 1 0.002036 0 -0.072978 -0.114623 0 3.938912 0 +C C70 1 0.05447697 0.69216899 0.56824176 1 -0.036015 0 -0.066203 -0.101614 0 3.93627 0 +C C71 1 0.98336181 0.64502586 0.57377114 1 0.059561 0 0.004891 0.139242 0 4.119887 0 +C C72 1 0.90268234 0.60572051 0.50682106 1 0.060876 0 -0.064115 -0.152217 0 3.898737 0 +C C73 1 0.96711068 0.63406305 0.35149719 1 -0.102733 0 -0.04409 -0.106236 0 4.146014 0 +C C74 1 0.99341700 0.63134227 0.64165731 1 -0.092081 0 -0.027175 -0.076795 0 4.079597 0 +C C75 1 0.00133708 0.61053353 0.69490102 1 -0.164498 0 -0.039534 -0.081225 0 4.162506 0 +C C76 1 0.97815976 0.61569370 0.29243151 1 -0.177431 0 -0.031211 -0.055194 0 4.098884 0 +C C77 1 0.49144138 0.01609158 0.60593335 1 0.091595 0 0.014087 -0.003559 0 3.919104 0 +C C78 1 0.54163103 0.07720086 0.59307756 1 0.076327 0 0.007967 0.10622 0 4.076053 0 +C C79 1 0.51348447 0.07403884 0.51588949 1 0.049094 0 -0.076556 -0.114805 0 3.969024 0 +C C80 1 0.44304895 0.00881591 0.45076976 1 -0.041144 0 -0.07744 -0.111771 0 3.970261 0 +C C81 1 0.39769272 0.94312099 0.45967997 1 0.10408 0 0.004863 0.097967 0 4.121843 0 +C C82 1 0.42119833 0.95073975 0.53837547 1 0.185497 0 0.084414 -0.017476 0 3.867662 0 +C C83 1 0.62032971 0.14005618 0.65533251 1 0.004306 0 -0.044866 -0.113299 0 4.148382 0 +C C84 1 0.34046538 0.87144805 0.39092994 1 0.299598 0 -0.050734 -0.119343 0 4.129567 0 +C C85 1 0.30426275 0.81162695 0.32877358 1 -0.597044 0 -0.036154 -0.05817 0 4.143284 0 +C C86 1 0.69184746 0.19178988 0.70569599 1 -0.391792 0 -0.038647 -0.074585 0 4.131734 0 +C C87 1 0.05648400 0.95883736 0.92575115 1 0.207841 0 0.081366 0.026424 0 3.874953 0 +C C88 1 0.97716701 0.89852475 0.90736194 1 0.08429 0 0.021569 0.118545 0 4.079557 0 +C C89 1 0.91154168 0.91909942 0.90396484 1 0.078006 0 -0.072616 -0.115696 0 3.944084 0 +C C90 1 0.92745377 0.99582047 0.92846990 1 -0.097285 0 -0.064568 -0.093882 0 3.923314 0 +C C91 1 0.01074304 0.05676452 0.95839834 1 0.093763 0 0.000932 0.130678 0 4.118494 0 +C C92 1 0.07391832 0.03657257 0.95282924 1 0.019186 0 -0.066388 -0.154819 0 3.910509 0 +C C93 1 0.96512585 0.82538972 0.90436239 1 0.156921 0 -0.04357 -0.116993 0 4.128558 0 +C C94 1 0.02736323 0.13470816 0.99547543 1 -0.066051 0 -0.025247 -0.070095 0 4.083873 0 +C C95 1 0.03394031 0.19878347 0.02999726 1 -0.202829 0 -0.047481 -0.098667 0 4.164676 0 +C C96 1 0.95784162 0.77006662 0.92047370 1 -0.444598 0 -0.022267 -0.034615 0 4.101669 0 +C C97 1 0.13269023 0.78944484 0.02028039 1 0.017576 0 -0.011055 0.041121 0 4.033195 0 +C C98 1 0.14146624 0.86279096 0.06367164 1 -0.014586 0 -0.087112 -0.119964 0 3.969173 0 +C C99 1 0.21692058 0.93092505 0.09434146 1 -0.035755 0 -0.09118 -0.08276 0 4.034566 0 +C C100 1 0.28518806 0.92719291 0.08264334 1 -0.039982 0 -0.084803 -0.074605 0 4.008342 0 +C C101 1 0.27763596 0.85479002 0.04057733 1 -0.071579 0 -0.085291 -0.068262 0 4.003968 0 +C C102 1 0.20175399 0.78646647 0.00920134 1 -0.055269 0 -0.0922 -0.133108 0 3.975538 0 +C C103 1 0.51191633 0.02447197 0.68829880 1 0.020587 0 -0.012929 0.068446 0 4.019118 0 +C C104 1 0.45239179 0.02422854 0.71677341 1 -0.038733 0 -0.093399 -0.134647 0 3.975489 0 +C C105 1 0.47277279 0.03692066 0.79569004 1 -0.038788 0 -0.092693 -0.079263 0 4.037471 0 +C C106 1 0.55263617 0.04985315 0.84691776 1 -0.059627 0 -0.093541 -0.088959 0 4.031001 0 +C C107 1 0.61188614 0.04936733 0.81875525 1 -0.041075 0 -0.094752 -0.082551 0 4.032919 0 +C C108 1 0.59170145 0.03675770 0.73996638 1 -0.024114 0 -0.088759 -0.119306 0 3.970752 0 +C C109 1 0.28386676 0.63866800 0.30197459 1 0.024851 0 -0.015303 0.037843 0 4.048106 0 +C C110 1 0.28999929 0.66979890 0.37850365 1 -0.059461 0 -0.086711 -0.118481 0 3.953809 0 +C C111 1 0.31571434 0.64029026 0.43249050 1 0.003465 0 -0.084164 -0.066909 0 4.003623 0 +C C112 1 0.33509550 0.57906726 0.41089732 1 -0.027068 0 -0.087362 -0.082097 0 4.008454 0 +C C113 1 0.32927183 0.54772756 0.33502056 1 -0.080008 0 -0.09372 -0.082202 0 4.042896 0 +C C114 1 0.30426745 0.57743008 0.28103197 1 -0.096064 0 -0.099758 -0.14309 0 4.002451 0 +N N115 1 0.08346128 0.40211973 0.11400800 1 -0.69247 0 -0.238435 -0.118711 0 3.546799 0 +N N116 1 0.98396913 0.52594367 0.83272100 1 -0.692103 0 -0.245862 -0.225232 0 3.499025 0 +N N117 1 0.87164986 0.33629373 0.89611981 1 -0.804584 0 -0.286519 -0.199548 0 3.598015 0 +N N118 1 0.14831955 0.52359830 0.98793586 1 -0.747855 0 -0.258015 -0.203421 0 3.621922 0 +N N119 1 0.88119246 0.37469212 0.84954440 1 -0.799511 0 -0.282216 -0.204722 0 3.529636 0 +N N120 1 0.12012029 0.46442694 0.00659764 1 -0.711164 0 -0.245993 -0.149202 0 3.488489 0 +N N121 1 0.06842336 0.57191315 0.86725086 1 -0.723376 0 -0.233996 -0.157399 0 3.473369 0 +N N122 1 0.99794253 0.36794137 0.07917929 1 -0.741758 0 -0.238121 -0.232948 0 3.435948 0 +N N123 1 0.21490917 0.62173257 0.16442895 1 -0.781798 0 -0.278003 -0.243493 0 3.506208 0 +N N124 1 0.78401362 0.44530163 0.90635774 1 -0.707419 0 -0.221463 -0.204308 0 3.3637 0 +N N125 1 0.95446578 0.49604583 0.10383607 1 -0.819636 0 -0.278491 -0.189969 0 3.644158 0 +N N126 1 0.03882056 0.65160826 0.98871035 1 -0.776034 0 -0.267549 -0.221732 0 3.514593 0 +N N127 1 0.95259387 0.60150074 0.95230502 1 -0.777923 0 -0.270886 -0.186739 0 3.522343 0 +N N128 1 0.04120679 0.53845926 0.14686645 1 -0.803222 0 -0.275109 -0.177608 0 3.586518 0 +N N129 1 0.19671303 0.66468107 0.12483567 1 -0.805257 0 -0.267766 -0.185393 0 3.57512 0 +N N130 1 0.78996326 0.41304323 0.95864847 1 -0.739805 0 -0.240063 -0.149189 0 3.513851 0 +N N131 1 0.67410365 0.46826271 0.82344277 1 0.34962 0 0.057493 0.504996 0 4.242263 0 +N N132 1 0.80860168 0.56152740 0.36638056 1 0.38452 0 0.054214 0.501367 0 4.230648 0 +N N133 1 0.85913070 0.49550437 0.72238073 1 0.222669 0 0.050669 0.501901 0 4.19305 0 +N N134 1 0.37162681 0.88260590 0.54742351 1 0.384347 0 0.059808 0.525752 0 4.227027 0 +N N135 1 0.12410453 0.94108117 0.91786986 1 0.375708 0 0.054942 0.501071 0 4.234683 0 +N N136 1 0.25117570 0.57925406 0.94842639 1 0.284893 0 0.053805 0.502551 0 4.204563 0 +N N137 1 0.88058465 0.24247103 0.01247546 1 0.251633 0 0.051218 0.500409 0 4.18963 0 +O O138 1 0.59571121 0.44167635 0.78824795 1 -0.437994 0 -0.129491 -0.319848 0 1.865694 0 +O O139 1 0.72611727 0.51699230 0.81356871 1 -0.473454 0 -0.137597 -0.338496 0 1.985723 0 +O O140 1 0.74795403 0.53384107 0.38012453 1 -0.46028 0 -0.153384 -0.347436 0 1.869313 0 +O O141 1 0.80128659 0.55388121 0.29928302 1 -0.457824 0 -0.140904 -0.331884 0 1.913352 0 +O O142 1 0.82373158 0.49439545 0.65700703 1 -0.414372 0 -0.114967 -0.293452 0 1.858796 0 +O O143 1 0.81746769 0.46301416 0.75428435 1 -0.541649 0 -0.157171 -0.363122 0 2.097294 0 +O O144 1 0.29408327 0.86037587 0.52195314 1 -0.443253 0 -0.138764 -0.344412 0 1.870814 0 +O O145 1 0.41018510 0.85141466 0.57804893 1 -0.433917 0 -0.124382 -0.322667 0 1.878076 0 +O O146 1 0.19620582 0.99708144 0.94714824 1 -0.462752 0 -0.151025 -0.353185 0 1.887371 0 +O O147 1 0.10473537 0.87178154 0.88094690 1 -0.435343 0 -0.124336 -0.315154 0 1.92516 0 +O O148 1 0.29740080 0.57178253 0.91768177 1 -0.405594 0 -0.109465 -0.289375 0 1.858855 0 +O O149 1 0.24575661 0.64183224 0.97335155 1 -0.521206 0 -0.151041 -0.366395 0 2.013412 0 +O O150 1 0.85045504 0.17064307 0.98495626 1 -0.413522 0 -0.112319 -0.302599 0 1.879037 0 +O O151 1 0.83420252 0.27669698 0.00939130 1 -0.540622 0 -0.157595 -0.361157 0 1.990857 0 diff --git a/qmof_database/relaxed_structures/qmof-965b897.cif b/qmof_database/relaxed_structures/qmof-965b897.cif new file mode 100644 index 0000000000000000000000000000000000000000..3bca1ba81ceab564c30b28e453e0d8dfae5af42e --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-965b897.cif @@ -0,0 +1,93 @@ +# generated using pymatgen +data_YbH6C9O7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.95306221 +_cell_length_b 7.57129756 +_cell_length_c 10.21017108 +_cell_angle_alpha 75.71317679 +_cell_angle_beta 71.07044983 +_cell_angle_gamma 88.50221715 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural YbH6C9O7 +_chemical_formula_sum 'Yb2 H12 C18 O14' +_cell_volume 491.85459268 +_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 +Yb Yb0 1 0.30664022 0.21813228 0.01867152 1 0 2.198381 0 1.798517 0 0 2.134444 0 2.12277 0 0 2.192886 0 2.072476 0 0 1.607828 2.099751 0 2.151793 0 +Yb Yb1 1 0.69336580 0.78186567 0.98132832 1 0 2.198446 0 1.798411 0 0 2.134462 0 2.122718 0 0 2.19291 0 2.072423 0 0 1.60779 2.09977 0 2.15174 0 +H H2 1 0.18034199 0.14583949 0.60228745 1 0 0.102081 0 0.963685 0 0 0.110801 0 1.027099 0 0 0.113934 0 1.026094 0 0 0.105727 0.10861 0 1.027712 0 +H H3 1 0.81964954 0.85415870 0.39771561 1 0 0.102103 0 0.963654 0 0 0.110808 0 1.027081 0 0 0.113955 0 1.026057 0 0 0.105732 0.108614 0 1.027702 0 +H H4 1 0.71256999 0.87038444 0.65058401 1 0 0.102235 0 0.982335 0 0 0.107201 0 1.05193 0 0 0.111073 0 1.049494 0 0 0.108983 0.104045 0 1.0544 0 +H H5 1 0.28742492 0.12961411 0.34941798 1 0 0.102256 0 0.982307 0 0 0.107217 0 1.051913 0 0 0.111095 0 1.049462 0 0 0.10897 0.104062 0 1.05438 0 +H H6 1 0.69086401 0.28931305 0.59388649 1 0 0.096629 0 0.97121 0 0 0.105711 0 1.032594 0 0 0.108168 0 1.032386 0 0 0.10508 0.104245 0 1.032367 0 +H H7 1 0.30913087 0.71068917 0.40611230 1 0 0.096619 0 0.971322 0 0 0.105724 0 1.032684 0 0 0.108165 0 1.032495 0 0 0.10509 0.104265 0 1.032451 0 +H H8 1 0.06310164 0.69429993 0.64853510 1 0 0.113091 0 0.948956 0 0 0.120876 0 1.011056 0 0 0.124374 0 1.00948 0 0 0.112325 0.118461 0 1.012199 0 +H H9 1 0.93689472 0.30570098 0.35146368 1 0 0.113086 0 0.948898 0 0 0.120885 0 1.010994 0 0 0.124382 0 1.009419 0 0 0.112348 0.118472 0 1.012134 0 +H H10 1 0.99687960 0.91733852 0.16229241 1 0 0.456192 0 0.834897 0 0 0.427687 0 0.893561 0 0 0.439125 0 0.876978 0 0 0.308291 0.42015 0 0.904551 0 +H H11 1 0.00311910 0.08266337 0.83770745 1 0 0.456214 0 0.834858 0 0 0.427709 0 0.89352 0 0 0.439148 0 0.876936 0 0 0.308295 0.420172 0 0.90451 0 +H H12 1 0.21900599 0.84507498 0.16170125 1 0 0.43505 0 0.870712 0 0 0.403655 0 0.93556 0 0 0.414709 0 0.919732 0 0 0.301836 0.39628 0 0.946205 0 +H H13 1 0.78099033 0.15492725 0.83829754 1 0 0.434999 0 0.870801 0 0 0.403599 0 0.935657 0 0 0.414654 0 0.919828 0 0 0.301804 0.396221 0 0.946306 0 +C C14 1 0.38184043 0.02640321 0.79288221 1 0 0.72312 0 3.816663 0 0 0.669556 0 4.120836 0 0 0.708327 0 4.106159 0 0 0.232767 0.644526 0 4.130026 0 +C C15 1 0.61815538 0.97359632 0.20712085 1 0 0.723228 0 3.816588 0 0 0.669631 0 4.120747 0 0 0.708404 0 4.106066 0 0 0.232792 0.644601 0 4.12994 0 +C C16 1 0.43920870 0.00771379 0.64343964 1 0 -0.054064 0 3.71211 0 0 -0.031249 0 3.942665 0 0 -0.036594 0 3.960904 0 0 -0.005116 -0.02757 0 3.929787 0 +C C17 1 0.56078526 0.99228274 0.35656449 1 0 -0.054254 0 3.71231 0 0 -0.031306 0 3.942688 0 0 -0.036662 0 3.960946 0 0 -0.005156 -0.027627 0 3.929811 0 +C C18 1 0.31992360 0.08150159 0.55773754 1 0 -0.057443 0 3.691857 0 0 -0.07943 0 3.935093 0 0 -0.080097 0 3.955075 0 0 -0.075001 -0.078332 0 3.921024 0 +C C19 1 0.68006837 0.91849592 0.44226766 1 0 -0.057413 0 3.691859 0 0 -0.07942 0 3.935054 0 0 -0.080096 0 3.955032 0 0 -0.075004 -0.078323 0 3.920982 0 +C C20 1 0.61995929 0.92684317 0.58431097 1 0 -0.055704 0 3.694099 0 0 -0.078811 0 3.94019 0 0 -0.07964 0 3.959717 0 0 -0.073013 -0.077925 0 3.926829 0 +C C21 1 0.38003611 0.07315337 0.41569316 1 0 -0.055672 0 3.694203 0 0 -0.078816 0 3.940266 0 0 -0.079642 0 3.959791 0 0 -0.072958 -0.07793 0 3.926908 0 +C C22 1 0.71447803 0.47834014 0.78242999 1 0 0.754988 0 3.787198 0 0 0.708473 0 4.072412 0 0 0.747173 0 4.057225 0 0 0.253521 0.683147 0 4.08189 0 +C C23 1 0.28552042 0.52165348 0.21757092 1 0 0.75505 0 3.787619 0 0 0.708569 0 4.072751 0 0 0.747274 0 4.057551 0 0 0.253526 0.683245 0 4.082233 0 +C C24 1 0.86163816 0.49020887 0.63625592 1 0 -0.07544 0 3.734406 0 0 -0.053829 0 3.962169 0 0 -0.060277 0 3.982836 0 0 -0.010789 -0.048658 0 3.947177 0 +C C25 1 0.13835677 0.50979203 0.36374286 1 0 -0.075422 0 3.73449 0 0 -0.053811 0 3.962254 0 0 -0.060266 0 3.98292 0 0 -0.010734 -0.048639 0 3.947263 0 +C C26 1 0.82712399 0.38049988 0.55270029 1 0 -0.057159 0 3.71036 0 0 -0.077513 0 3.953296 0 0 -0.077638 0 3.972819 0 0 -0.074971 -0.077515 0 3.939596 0 +C C27 1 0.17287026 0.61950596 0.44729958 1 0 -0.057131 0 3.710433 0 0 -0.077519 0 3.953367 0 0 -0.077628 0 3.972898 0 0 -0.074976 -0.077529 0 3.939663 0 +C C28 1 0.03535232 0.61040153 0.58292543 1 0 -0.060383 0 3.696211 0 0 -0.081361 0 3.940546 0 0 -0.082048 0 3.959809 0 0 -0.073811 -0.080388 0 3.92712 0 +C C29 1 0.96464243 0.38960465 0.41707336 1 0 -0.060387 0 3.696261 0 0 -0.081396 0 3.940621 0 0 -0.082085 0 3.9599 0 0 -0.073887 -0.080421 0 3.927188 0 +C C30 1 0.91674977 0.43378680 0.06069803 1 0 0.557034 0 3.93803 0 0 0.515415 0 4.241019 0 0 0.547204 0 4.231571 0 0 0.207492 0.494772 0 4.247373 0 +C C31 1 0.08327916 0.56621989 0.93929539 1 0 0.557077 0 3.938276 0 0 0.515364 0 4.24132 0 0 0.547155 0 4.231874 0 0 0.20753 0.494721 0 4.247668 0 +O O32 1 0.47895379 0.94979700 0.87593422 1 0 -0.761601 0 2.123174 0 0 -0.722306 0 2.392379 0 0 -0.752479 0 2.383272 0 0 -0.403318 -0.704673 0 2.401275 0 +O O33 1 0.52104156 0.05020086 0.12406991 1 0 -0.761616 0 2.123208 0 0 -0.722308 0 2.392386 0 0 -0.752474 0 2.383266 0 0 -0.403325 -0.704675 0 2.401286 0 +O O34 1 0.24103881 0.13393692 0.83430000 1 0 -0.732103 0 2.044606 0 0 -0.684447 0 2.28421 0 0 -0.712087 0 2.272674 0 0 -0.391342 -0.666678 0 2.292043 0 +O O35 1 0.75895798 0.86606094 0.16570413 1 0 -0.732111 0 2.044498 0 0 -0.684458 0 2.284126 0 0 -0.712099 0 2.272588 0 0 -0.391318 -0.66669 0 2.291959 0 +O O36 1 0.61620533 0.32440753 0.85229641 1 0 -0.739466 0 2.091971 0 0 -0.689103 0 2.335844 0 0 -0.717599 0 2.323892 0 0 -0.391367 -0.671197 0 2.344313 0 +O O37 1 0.38379717 0.67558151 0.14770235 1 0 -0.739497 0 2.092064 0 0 -0.689147 0 2.335953 0 0 -0.717648 0 2.324 0 0 -0.391346 -0.671236 0 2.344399 0 +O O38 1 0.69692147 0.61781172 0.83117861 1 0 -0.73618 0 2.146254 0 0 -0.701291 0 2.416347 0 0 -0.730559 0 2.40481 0 0 -0.412532 -0.683316 0 2.425325 0 +O O39 1 0.30307775 0.38218684 0.16882338 1 0 -0.736214 0 2.146528 0 0 -0.701349 0 2.416614 0 0 -0.730616 0 2.405069 0 0 -0.412546 -0.683375 0 2.425592 0 +O O40 1 0.96672295 0.27185506 0.10021630 1 0 -0.650698 0 2.053283 0 0 -0.612471 0 2.298403 0 0 -0.639137 0 2.290996 0 0 -0.386545 -0.59504 0 2.303428 0 +O O41 1 0.03329801 0.72815270 0.89976964 1 0 -0.650743 0 2.053213 0 0 -0.612465 0 2.298333 0 0 -0.639136 0 2.290932 0 0 -0.386488 -0.595032 0 2.303355 0 +O O42 1 0.74708756 0.49827169 0.10987942 1 0 -0.634732 0 2.06001 0 0 -0.604087 0 2.302189 0 0 -0.62869 0 2.294582 0 0 -0.375013 -0.588406 0 2.307784 0 +O O43 1 0.25293186 0.50173636 0.89010973 1 0 -0.634608 0 2.060173 0 0 -0.603943 0 2.302369 0 0 -0.628543 0 2.29476 0 0 -0.375001 -0.588263 0 2.307963 0 +O O44 1 0.13487644 0.95335944 0.15972055 1 0 -0.923926 0 1.902049 0 0 -0.887991 0 2.102214 0 0 -0.910203 0 2.069859 0 0 -0.671095 -0.874361 0 2.12458 0 +O O45 1 0.86512086 0.04664112 0.84027930 1 0 -0.923911 0 1.902061 0 0 -0.887958 0 2.102219 0 0 -0.910173 0 2.069859 0 0 -0.671075 -0.874328 0 2.124586 0 diff --git a/qmof_database/relaxed_structures/qmof-96a0495.cif b/qmof_database/relaxed_structures/qmof-96a0495.cif new file mode 100644 index 0000000000000000000000000000000000000000..9f3f81e98340d4cbe14ba579fd9feb09444c72cc --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-96a0495.cif @@ -0,0 +1,177 @@ +# generated using pymatgen +data_CdH28C20(N5O3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.13192810 +_cell_length_b 9.03875404 +_cell_length_c 17.65721632 +_cell_angle_alpha 89.99981079 +_cell_angle_beta 89.99984449 +_cell_angle_gamma 110.85489306 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH28C20(N5O3)2 +_chemical_formula_sum 'Cd2 H56 C40 N20 O12' +_cell_volume 1212.82093773 +_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 0.99999930 0.50000056 0.49999962 1 0 1.054805 0 1.755536 0 0 0.84897 0 2.200868 0 0 0.900708 0 2.15812 0 0 0.785714 0.812255 0 2.23022 0 +Cd Cd1 1 0.99999826 0.99999655 0.00000250 1 0 1.054876 0 1.755502 0 0 0.84904 0 2.200823 0 0 0.900777 0 2.158076 0 0 0.785725 0.812323 0 2.230163 0 +H H2 1 0.68399958 0.59478633 0.60150838 1 0 0.100167 0 0.963349 0 0 0.102075 0 1.039569 0 0 0.104717 0 1.036247 0 0 0.132081 0.100225 0 1.041903 0 +H H3 1 0.31599573 0.90521349 0.10151108 1 0 0.10014 0 0.963389 0 0 0.102067 0 1.039579 0 0 0.104711 0 1.036252 0 0 0.132064 0.100217 0 1.041915 0 +H H4 1 0.31599841 0.40522320 0.39849036 1 0 0.100094 0 0.963416 0 0 0.10202 0 1.039611 0 0 0.104661 0 1.03629 0 0 0.132053 0.100173 0 1.041944 0 +H H5 1 0.68400166 0.09477591 0.89848936 1 0 0.100123 0 0.963384 0 0 0.102046 0 1.03958 0 0 0.10469 0 1.036257 0 0 0.132075 0.100199 0 1.041912 0 +H H6 1 0.17394288 0.60109027 0.68328886 1 0 0.108425 0 0.983002 0 0 0.116073 0 1.04684 0 0 0.118928 0 1.045031 0 0 0.111439 0.113941 0 1.048313 0 +H H7 1 0.82605088 0.89890995 0.18329489 1 0 0.108445 0 0.982819 0 0 0.116042 0 1.046729 0 0 0.118893 0 1.044926 0 0 0.111405 0.113903 0 1.048206 0 +H H8 1 0.82605510 0.39891926 0.31670819 1 0 0.108391 0 0.98304 0 0 0.116079 0 1.046832 0 0 0.118898 0 1.045065 0 0 0.111413 0.113945 0 1.048311 0 +H H9 1 0.17394781 0.10108892 0.81671008 1 0 0.108373 0 0.983079 0 0 0.116037 0 1.046889 0 0 0.11889 0 1.045083 0 0 0.111433 0.113904 0 1.048357 0 +H H10 1 0.01151335 0.72612655 0.79414041 1 0 0.115221 0 0.986347 0 0 0.121802 0 1.052289 0 0 0.124061 0 1.052198 0 0 0.120001 0.120138 0 1.052569 0 +H H11 1 0.98848689 0.77387616 0.29414702 1 0 0.115203 0 0.986336 0 0 0.121803 0 1.052273 0 0 0.124058 0 1.052193 0 0 0.120009 0.120134 0 1.052554 0 +H H12 1 0.98848428 0.27387588 0.20585833 1 0 0.115245 0 0.986322 0 0 0.121861 0 1.05223 0 0 0.124119 0 1.05214 0 0 0.12005 0.12019 0 1.05252 0 +H H13 1 0.01152088 0.22612390 0.70585908 1 0 0.115226 0 0.986376 0 0 0.121816 0 1.052305 0 0 0.124074 0 1.052213 0 0 0.120016 0.120149 0 1.052592 0 +H H14 1 0.30819937 0.85218621 0.92972548 1 0 0.097003 0 0.975689 0 0 0.10194 0 1.046738 0 0 0.104859 0 1.042909 0 0 0.12851 0.099703 0 1.04956 0 +H H15 1 0.69179769 0.64781047 0.42972191 1 0 0.096931 0 0.975732 0 0 0.101878 0 1.046772 0 0 0.104796 0 1.042944 0 0 0.128462 0.099631 0 1.049613 0 +H H16 1 0.69179791 0.14780912 0.07027666 1 0 0.09695 0 0.975743 0 0 0.101897 0 1.046781 0 0 0.104815 0 1.042953 0 0 0.128475 0.099654 0 1.049617 0 +H H17 1 0.30820592 0.35218840 0.57027626 1 0 0.096996 0 0.975681 0 0 0.101888 0 1.04679 0 0 0.104807 0 1.042962 0 0 0.128465 0.099645 0 1.049622 0 +H H18 1 0.76269746 0.61079454 0.95359553 1 0 0.113609 0 0.966134 0 0 0.121631 0 1.029335 0 0 0.124637 0 1.026836 0 0 0.116781 0.119418 0 1.031294 0 +H H19 1 0.23729831 0.88920547 0.45359665 1 0 0.11359 0 0.966193 0 0 0.121655 0 1.029335 0 0 0.12466 0 1.026836 0 0 0.116792 0.119436 0 1.031302 0 +H H20 1 0.23729877 0.38920434 0.04640208 1 0 0.113603 0 0.966116 0 0 0.12165 0 1.029279 0 0 0.124655 0 1.02678 0 0 0.1168 0.119432 0 1.031249 0 +H H21 1 0.76270360 0.11079222 0.54640379 1 0 0.113602 0 0.966212 0 0 0.121681 0 1.029329 0 0 0.124685 0 1.026831 0 0 0.116785 0.11946 0 1.031298 0 +H H22 1 0.91306564 0.40109866 0.89691907 1 0 0.111345 0 0.980187 0 0 0.11795 0 1.048022 0 0 0.120295 0 1.047438 0 0 0.117676 0.116202 0 1.048506 0 +H H23 1 0.08692847 0.09890402 0.39692370 1 0 0.111381 0 0.980101 0 0 0.118033 0 1.047877 0 0 0.120379 0 1.047291 0 0 0.117706 0.116278 0 1.048359 0 +H H24 1 0.08692889 0.59889903 0.10307854 1 0 0.111368 0 0.980162 0 0 0.118007 0 1.047959 0 0 0.120352 0 1.047375 0 0 0.117689 0.116256 0 1.048442 0 +H H25 1 0.91307560 0.90109604 0.60307674 1 0 0.111406 0 0.980115 0 0 0.118054 0 1.04789 0 0 0.1204 0 1.047307 0 0 0.117703 0.116303 0 1.048371 0 +H H26 1 0.21273546 0.43909248 0.84500529 1 0 0.068481 0 0.938068 0 0 0.085178 0 1.00021 0 0 0.085478 0 1.001335 0 0 0.104756 0.084759 0 0.999722 0 +H H27 1 0.78726408 0.06091070 0.34500627 1 0 0.068505 0 0.938184 0 0 0.08521 0 1.000306 0 0 0.085509 0 1.001432 0 0 0.104815 0.084791 0 0.999813 0 +H H28 1 0.78726229 0.56090402 0.15499515 1 0 0.068467 0 0.938087 0 0 0.085176 0 1.000237 0 0 0.085476 0 1.00136 0 0 0.104758 0.084754 0 0.999744 0 +H H29 1 0.21273970 0.93909173 0.65499473 1 0 0.068459 0 0.93817 0 0 0.08517 0 1.000293 0 0 0.085471 0 1.001413 0 0 0.104788 0.084748 0 0.999801 0 +H H30 1 0.34595180 0.51321645 0.92654291 1 0 0.085116 0 0.931112 0 0 0.095885 0 1.001666 0 0 0.096987 0 1.000412 0 0 0.108782 0.095033 0 1.00251 0 +H H31 1 0.65404253 0.98678263 0.42654278 1 0 0.085071 0 0.931189 0 0 0.095848 0 1.00176 0 0 0.096949 0 1.000509 0 0 0.108764 0.094994 0 1.002603 0 +H H32 1 0.65404765 0.48678124 0.07345810 1 0 0.085089 0 0.931115 0 0 0.095868 0 1.001698 0 0 0.096967 0 1.000449 0 0 0.108776 0.095012 0 1.002545 0 +H H33 1 0.34595768 0.01321388 0.57345766 1 0 0.085103 0 0.931181 0 0 0.095873 0 1.001746 0 0 0.096951 0 1.000521 0 0 0.108783 0.095018 0 1.00259 0 +H H34 1 0.49865585 0.76814700 0.86522149 1 0 0.074353 0 0.944236 0 0 0.090346 0 1.00976 0 0 0.091169 0 1.009899 0 0 0.092734 0.089634 0 1.009808 0 +H H35 1 0.50134646 0.73185266 0.36521915 1 0 0.074411 0 0.94424 0 0 0.090353 0 1.009796 0 0 0.091175 0 1.009941 0 0 0.092748 0.089641 0 1.009852 0 +H H36 1 0.50134009 0.23185424 0.13477951 1 0 0.074391 0 0.944251 0 0 0.090345 0 1.009807 0 0 0.091169 0 1.00995 0 0 0.092714 0.08963 0 1.009864 0 +H H37 1 0.49865990 0.26814384 0.63477846 1 0 0.07438 0 0.944253 0 0 0.090379 0 1.00976 0 0 0.091204 0 1.009896 0 0 0.092741 0.089666 0 1.009813 0 +H H38 1 0.35468000 0.71608142 0.78623296 1 0 0.062759 0 0.941668 0 0 0.082314 0 1.002465 0 0 0.08274 0 1.003382 0 0 0.090663 0.081963 0 1.001888 0 +H H39 1 0.64532389 0.78392728 0.28623035 1 0 0.062757 0 0.941693 0 0 0.082313 0 1.00247 0 0 0.082739 0 1.003386 0 0 0.090656 0.081963 0 1.001893 0 +H H40 1 0.64531377 0.28391745 0.21376861 1 0 0.062762 0 0.941687 0 0 0.082346 0 1.00244 0 0 0.082776 0 1.003353 0 0 0.090676 0.081996 0 1.001862 0 +H H41 1 0.35468575 0.21607751 0.71376669 1 0 0.062797 0 0.94174 0 0 0.082325 0 1.002548 0 0 0.082744 0 1.003468 0 0 0.090681 0.081974 0 1.001972 0 +H H42 1 0.60890003 0.54848019 0.83226001 1 0 0.078236 0 0.946534 0 0 0.095072 0 1.010266 0 0 0.095787 0 1.011059 0 0 0.093328 0.094387 0 1.009998 0 +H H43 1 0.39110201 0.95152453 0.33226197 1 0 0.078259 0 0.946532 0 0 0.095095 0 1.010275 0 0 0.095807 0 1.011067 0 0 0.093326 0.094409 0 1.010008 0 +H H44 1 0.39110053 0.45152342 0.16773816 1 0 0.07822 0 0.946539 0 0 0.095051 0 1.010294 0 0 0.095766 0 1.011086 0 0 0.093309 0.094367 0 1.010025 0 +H H45 1 0.60889990 0.04847316 0.66773790 1 0 0.078201 0 0.946552 0 0 0.095051 0 1.010287 0 0 0.095765 0 1.011082 0 0 0.093299 0.094363 0 1.010022 0 +H H46 1 0.47113052 0.50443965 0.75102933 1 0 0.071919 0 0.932832 0 0 0.092268 0 0.99036 0 0 0.092764 0 0.991164 0 0 0.092123 0.091766 0 0.990044 0 +H H47 1 0.52886786 0.99556702 0.25102934 1 0 0.071903 0 0.932786 0 0 0.092249 0 0.990327 0 0 0.092743 0 0.991133 0 0 0.092103 0.09175 0 0.990004 0 +H H48 1 0.52886806 0.49556514 0.24896941 1 0 0.071913 0 0.932784 0 0 0.092265 0 0.990313 0 0 0.092757 0 0.991123 0 0 0.092129 0.091766 0 0.989995 0 +H H49 1 0.47113253 0.00443303 0.74896997 1 0 0.071883 0 0.932796 0 0 0.092241 0 0.990336 0 0 0.092736 0 0.991141 0 0 0.092103 0.09174 0 0.990012 0 +H H50 1 0.62013700 0.77521318 0.70074531 1 0 0.081265 0 0.94688 0 0 0.089422 0 1.022666 0 0 0.09131 0 1.020433 0 0 0.109952 0.08777 0 1.02472 0 +H H51 1 0.37986339 0.72479160 0.20074710 1 0 0.081306 0 0.946834 0 0 0.089466 0 1.022639 0 0 0.091356 0 1.020403 0 0 0.109982 0.087817 0 1.024688 0 +H H52 1 0.37985818 0.22478924 0.29925343 1 0 0.081312 0 0.946842 0 0 0.08943 0 1.022662 0 0 0.091317 0 1.020428 0 0 0.109964 0.087781 0 1.024714 0 +H H53 1 0.62014022 0.27520727 0.79925277 1 0 0.081343 0 0.94683 0 0 0.089461 0 1.022632 0 0 0.091352 0 1.020391 0 0 0.109988 0.087812 0 1.024684 0 +H H54 1 0.75717527 0.82809378 0.78270091 1 0 0.078434 0 0.934834 0 0 0.093533 0 0.99738 0 0 0.093738 0 0.998836 0 0 0.10866 0.093237 0 0.996672 0 +H H55 1 0.24282971 0.67191141 0.28270466 1 0 0.078352 0 0.934947 0 0 0.09353 0 0.997398 0 0 0.093721 0 0.998884 0 0 0.108659 0.093234 0 0.996699 0 +H H56 1 0.24281932 0.17191339 0.21729726 1 0 0.078371 0 0.934933 0 0 0.093535 0 0.997353 0 0 0.093726 0 0.998837 0 0 0.108691 0.09324 0 0.996649 0 +H H57 1 0.75717911 0.32808509 0.71729578 1 0 0.078357 0 0.934915 0 0 0.09352 0 0.99734 0 0 0.093711 0 0.998824 0 0 0.108689 0.093224 0 0.996642 0 +C C58 1 0.79730586 0.61142979 0.63743015 1 0 0.149967 0 3.66611 0 0 0.089902 0 3.938537 0 0 0.103269 0 3.951014 0 0 0.133359 0.081456 0 3.929832 0 +C C59 1 0.20268957 0.88857087 0.13743188 1 0 0.150103 0 3.66607 0 0 0.090015 0 3.938492 0 0 0.103385 0 3.95097 0 0 0.133378 0.081561 0 3.929798 0 +C C60 1 0.20269412 0.38857855 0.36256915 1 0 0.150218 0 3.666111 0 0 0.090138 0 3.938529 0 0 0.103508 0 3.951006 0 0 0.133457 0.081685 0 3.929831 0 +C C61 1 0.79730923 0.11142209 0.86256912 1 0 0.15025 0 3.666157 0 0 0.090169 0 3.938565 0 0 0.103539 0 3.951042 0 0 0.133459 0.081714 0 3.929865 0 +C C62 1 0.04782204 0.61686568 0.68340276 1 0 -0.021501 0 3.777055 0 0 -0.056734 0 4.050424 0 0 -0.055018 0 4.069193 0 0 -0.015881 -0.057768 0 4.037819 0 +C C63 1 0.95217863 0.88313336 0.18340866 1 0 -0.021328 0 3.776772 0 0 -0.056493 0 4.050128 0 0 -0.054774 0 4.0689 0 0 -0.015812 -0.057515 0 4.03751 0 +C C64 1 0.95217993 0.38314149 0.31659429 1 0 -0.021358 0 3.777161 0 0 -0.056599 0 4.050498 0 0 -0.054855 0 4.06929 0 0 -0.015792 -0.057631 0 4.037884 0 +C C65 1 0.04782726 0.11686196 0.81659575 1 0 -0.021288 0 3.77703 0 0 -0.056501 0 4.050345 0 0 -0.054778 0 4.069113 0 0 -0.015806 -0.057527 0 4.037727 0 +C C66 1 0.97041471 0.67920047 0.73803475 1 0 -0.077033 0 3.693026 0 0 -0.1171 0 3.955303 0 0 -0.114944 0 3.973556 0 0 -0.00433 -0.118541 0 3.943778 0 +C C67 1 0.02958285 0.82080395 0.23803624 1 0 -0.077065 0 3.693177 0 0 -0.117196 0 3.955472 0 0 -0.11504 0 3.973722 0 0 -0.004401 -0.11864 0 3.94395 0 +C C68 1 0.02958281 0.32080787 0.26196569 1 0 -0.077141 0 3.693294 0 0 -0.117268 0 3.955589 0 0 -0.115112 0 3.973835 0 0 -0.004463 -0.118705 0 3.944055 0 +C C69 1 0.97042245 0.17919610 0.76196363 1 0 -0.077189 0 3.69321 0 0 -0.117306 0 3.955532 0 0 -0.115149 0 3.973783 0 0 -0.004466 -0.118749 0 3.944013 0 +C C70 1 0.18075971 0.75787417 0.93009093 1 0 0.149892 0 3.675474 0 0 0.088086 0 3.94529 0 0 0.101305 0 3.958663 0 0 0.12908 0.079509 0 3.935997 0 +C C71 1 0.81923611 0.74212251 0.43008931 1 0 0.149952 0 3.675504 0 0 0.088143 0 3.94532 0 0 0.10136 0 3.958698 0 0 0.129147 0.079569 0 3.936031 0 +C C72 1 0.81923711 0.24211997 0.06991008 1 0 0.15003 0 3.675622 0 0 0.088191 0 3.945472 0 0 0.101411 0 3.958849 0 0 0.129189 0.07961 0 3.936179 0 +C C73 1 0.18076673 0.25787755 0.56990943 1 0 0.149894 0 3.675484 0 0 0.088109 0 3.945342 0 0 0.101325 0 3.958719 0 0 0.129144 0.079533 0 3.936051 0 +C C74 1 0.89851682 0.62941745 0.94020713 1 0 -0.005415 0 3.74893 0 0 -0.04126 0 4.020202 0 0 -0.038944 0 4.038893 0 0 -0.011372 -0.042736 0 4.007498 0 +C C75 1 0.10147832 0.87058386 0.44020902 1 0 -0.005345 0 3.748967 0 0 -0.041219 0 4.020222 0 0 -0.038902 0 4.038913 0 0 -0.01138 -0.042697 0 4.00752 0 +C C76 1 0.10147941 0.37058143 0.05979048 1 0 -0.005292 0 3.748825 0 0 -0.041141 0 4.02007 0 0 -0.038824 0 4.03876 0 0 -0.011344 -0.042617 0 4.007371 0 +C C77 1 0.89852499 0.12941738 0.55979142 1 0 -0.005428 0 3.748919 0 0 -0.041302 0 4.020152 0 0 -0.038989 0 4.038847 0 0 -0.011418 -0.04277 0 4.007441 0 +C C78 1 0.97122078 0.52501883 0.91179046 1 0 -0.059394 0 3.682959 0 0 -0.101306 0 3.948166 0 0 -0.09928 0 3.966841 0 0 -0.002209 -0.102438 0 3.935554 0 +C C79 1 0.02877493 0.97498039 0.41179397 1 0 -0.059589 0 3.683082 0 0 -0.101535 0 3.948273 0 0 -0.099508 0 3.966941 0 0 -0.00232 -0.102659 0 3.935642 0 +C C80 1 0.02877528 0.47497649 0.08820771 1 0 -0.059634 0 3.683083 0 0 -0.101587 0 3.948308 0 0 -0.099565 0 3.966994 0 0 -0.002375 -0.102714 0 3.935685 0 +C C81 1 0.97123084 0.02502085 0.58820817 1 0 -0.059609 0 3.682877 0 0 -0.101553 0 3.948095 0 0 -0.099533 0 3.966783 0 0 -0.002273 -0.102685 0 3.93547 0 +C C82 1 0.28275483 0.54653656 0.87769717 1 0 0.008604 0 3.603424 0 0 -0.054025 0 3.859927 0 0 -0.049901 0 3.871518 0 0 -0.052927 -0.056598 0 3.851851 0 +C C83 1 0.71724507 0.95346653 0.37769645 1 0 0.008596 0 3.603639 0 0 -0.054044 0 3.860091 0 0 -0.049923 0 3.871688 0 0 -0.052988 -0.056615 0 3.852009 0 +C C84 1 0.71724509 0.45346231 0.12230440 1 0 0.008677 0 3.603433 0 0 -0.054028 0 3.860003 0 0 -0.049899 0 3.871594 0 0 -0.052967 -0.056592 0 3.851907 0 +C C85 1 0.28275947 0.04653471 0.62230512 1 0 0.00861 0 3.603704 0 0 -0.054023 0 3.860158 0 0 -0.049885 0 3.871749 0 0 -0.052986 -0.056591 0 3.852069 0 +C C86 1 0.42076085 0.66846601 0.82919046 1 0 -0.122116 0 3.681594 0 0 -0.161722 0 3.941427 0 0 -0.163128 0 3.95534 0 0 -0.161687 -0.160471 0 3.93153 0 +C C87 1 0.57924122 0.83153874 0.32918899 1 0 -0.122227 0 3.681655 0 0 -0.161767 0 3.941443 0 0 -0.16317 0 3.955345 0 0 -0.161697 -0.16052 0 3.931556 0 +C C88 1 0.57923538 0.33153287 0.17080884 1 0 -0.122271 0 3.681637 0 0 -0.16184 0 3.941471 0 0 -0.163248 0 3.955379 0 0 -0.161693 -0.16059 0 3.931578 0 +C C89 1 0.42076181 0.16846487 0.67081032 1 0 -0.122237 0 3.681665 0 0 -0.161824 0 3.941505 0 0 -0.163224 0 3.955408 0 0 -0.161717 -0.160573 0 3.931614 0 +C C90 1 0.54507783 0.59982474 0.79013672 1 0 -0.122365 0 3.671949 0 0 -0.163518 0 3.929412 0 0 -0.165065 0 3.943208 0 0 -0.16297 -0.16219 0 3.919853 0 +C C91 1 0.45492262 0.90018156 0.29013699 1 0 -0.122341 0 3.671869 0 0 -0.163517 0 3.929368 0 0 -0.165061 0 3.943159 0 0 -0.162933 -0.162185 0 3.919806 0 +C C92 1 0.45492074 0.40018006 0.20986202 1 0 -0.122256 0 3.671776 0 0 -0.16344 0 3.929244 0 0 -0.164988 0 3.943037 0 0 -0.162929 -0.162112 0 3.919686 0 +C C93 1 0.54507975 0.09981731 0.70986288 1 0 -0.12225 0 3.671723 0 0 -0.163477 0 3.92925 0 0 -0.165025 0 3.943037 0 0 -0.162917 -0.162144 0 3.919685 0 +C C94 1 0.68352335 0.72974027 0.74529877 1 0 -0.002088 0 3.617821 0 0 -0.064026 0 3.877402 0 0 -0.059734 0 3.888038 0 0 -0.054634 -0.06667 0 3.870186 0 +C C95 1 0.31647784 0.77026408 0.24530226 1 0 -0.001945 0 3.617748 0 0 -0.063968 0 3.877395 0 0 -0.059671 0 3.88801 0 0 -0.054695 -0.066624 0 3.870192 0 +C C96 1 0.31647200 0.27026570 0.25469997 1 0 -0.002058 0 3.617889 0 0 -0.063954 0 3.877424 0 0 -0.05965 0 3.888031 0 0 -0.054688 -0.066606 0 3.870217 0 +C C97 1 0.68352805 0.22973123 0.75469875 1 0 -0.002003 0 3.617828 0 0 -0.063884 0 3.877382 0 0 -0.059578 0 3.887984 0 0 -0.054673 -0.066538 0 3.870178 0 +N N98 1 0.93874624 0.57574874 0.62086293 1 0 -0.385171 0 3.24908 0 0 -0.312332 0 3.534881 0 0 -0.332535 0 3.552362 0 0 -0.360362 -0.298412 0 3.522222 0 +N N99 1 0.06124965 0.92424970 0.12086591 1 0 -0.385333 0 3.24901 0 0 -0.312508 0 3.534852 0 0 -0.332712 0 3.552329 0 0 -0.360398 -0.298594 0 3.522195 0 +N N100 1 0.06125374 0.42425960 0.37913524 1 0 -0.385326 0 3.249097 0 0 -0.312498 0 3.534944 0 0 -0.332702 0 3.552414 0 0 -0.360434 -0.298575 0 3.522282 0 +N N101 1 0.93874623 0.07574206 0.87913736 1 0 -0.385351 0 3.249031 0 0 -0.312517 0 3.534852 0 0 -0.332723 0 3.552332 0 0 -0.360441 -0.298596 0 3.522188 0 +N N102 1 0.81210987 0.67501261 0.70802559 1 0 -0.060232 0 3.570565 0 0 0.03609 0 3.785769 0 0 0.021311 0 3.812085 0 0 -0.2445 0.045615 0 3.768045 0 +N N103 1 0.18788828 0.82498974 0.20802858 1 0 -0.060414 0 3.570452 0 0 0.035972 0 3.785647 0 0 0.02119 0 3.811959 0 0 -0.244429 0.045504 0 3.767922 0 +N N104 1 0.18788841 0.32499455 0.29197372 1 0 -0.060385 0 3.570654 0 0 0.035942 0 3.785851 0 0 0.02116 0 3.812163 0 0 -0.244475 0.04547 0 3.768127 0 +N N105 1 0.81211175 0.17500321 0.79197412 1 0 -0.06046 0 3.570623 0 0 0.035877 0 3.785817 0 0 0.021091 0 3.81213 0 0 -0.244503 0.045407 0 3.768095 0 +N N106 1 0.03072633 0.77442461 0.95113113 1 0 -0.3967 0 3.276504 0 0 -0.318147 0 3.561188 0 0 -0.339591 0 3.579958 0 0 -0.364623 -0.303311 0 3.547839 0 +N N107 1 0.96927023 0.72557423 0.45112935 1 0 -0.396669 0 3.276385 0 0 -0.318105 0 3.561042 0 0 -0.339551 0 3.579815 0 0 -0.364601 -0.303273 0 3.547701 0 +N N108 1 0.96927066 0.22557308 0.04886931 1 0 -0.39674 0 3.276431 0 0 -0.318184 0 3.561124 0 0 -0.339629 0 3.579895 0 0 -0.364643 -0.303349 0 3.54778 0 +N N109 1 0.03073262 0.27442583 0.54886996 1 0 -0.396634 0 3.276454 0 0 -0.318067 0 3.561109 0 0 -0.339512 0 3.579884 0 0 -0.364589 -0.30324 0 3.547768 0 +N N110 1 0.14968868 0.60811604 0.90540202 1 0 -0.070428 0 3.576909 0 0 0.027827 0 3.790497 0 0 0.012674 0 3.818074 0 0 -0.244666 0.037701 0 3.771827 0 +N N111 1 0.85030662 0.89188205 0.40540294 1 0 -0.0703 0 3.57683 0 0 0.027936 0 3.790448 0 0 0.012784 0 3.818025 0 0 -0.244629 0.037812 0 3.771768 0 +N N112 1 0.85030690 0.39187809 0.09459842 1 0 -0.070364 0 3.576834 0 0 0.027926 0 3.79044 0 0 0.012771 0 3.818018 0 0 -0.244588 0.037806 0 3.771758 0 +N N113 1 0.14969576 0.10811682 0.59459807 1 0 -0.070262 0 3.576676 0 0 0.027972 0 3.790293 0 0 0.012823 0 3.817861 0 0 -0.244629 0.03785 0 3.771613 0 +N N114 1 0.57320997 0.30057439 0.44720578 1 0 0.687443 0 4.164699 0 0 0.719948 0 4.457325 0 0 0.747764 0 4.463074 0 0 0.095577 0.701264 0 4.452987 0 +N N115 1 0.42678547 0.19942308 0.94720436 1 0 0.687402 0 4.164511 0 0 0.720033 0 4.45706 0 0 0.747853 0 4.462785 0 0 0.095474 0.70135 0 4.452724 0 +N N116 1 0.42679352 0.69943041 0.55279296 1 0 0.687129 0 4.1644 0 0 0.719524 0 4.457194 0 0 0.747333 0 4.462957 0 0 0.0954 0.700846 0 4.452851 0 +N N117 1 0.57321304 0.80057224 0.05279664 1 0 0.687331 0 4.164325 0 0 0.720027 0 4.456796 0 0 0.747835 0 4.462545 0 0 0.095436 0.701339 0 4.452464 0 +O O118 1 0.44562697 0.17121542 0.44610727 1 0 -0.451541 0 1.736212 0 0 -0.447102 0 1.954925 0 0 -0.459513 0 1.948999 0 0 -0.186179 -0.438475 0 1.958897 0 +O O119 1 0.55436895 0.32878324 0.94610604 1 0 -0.451503 0 1.736093 0 0 -0.447128 0 1.954759 0 0 -0.459557 0 1.948853 0 0 -0.186155 -0.438498 0 1.958731 0 +O O120 1 0.55438419 0.82878701 0.55388581 1 0 -0.451286 0 1.735845 0 0 -0.446889 0 1.954687 0 0 -0.459286 0 1.948752 0 0 -0.186028 -0.438259 0 1.958653 0 +O O121 1 0.44561961 0.67121800 0.05389213 1 0 -0.451364 0 1.735886 0 0 -0.447064 0 1.954614 0 0 -0.459474 0 1.948693 0 0 -0.186066 -0.438435 0 1.958585 0 +O O122 1 0.60071392 0.39696996 0.39226667 1 0 -0.490078 0 1.762168 0 0 -0.475029 0 1.973864 0 0 -0.489421 0 1.967528 0 0 -0.198859 -0.464979 0 1.977999 0 +O O123 1 0.39927960 0.10302803 0.89226715 1 0 -0.489985 0 1.76214 0 0 -0.474945 0 1.973749 0 0 -0.489358 0 1.967439 0 0 -0.198756 -0.464903 0 1.977884 0 +O O124 1 0.39929098 0.60303838 0.60773377 1 0 -0.490079 0 1.762281 0 0 -0.474884 0 1.9739 0 0 -0.489283 0 1.967573 0 0 -0.198805 -0.464835 0 1.978027 0 +O O125 1 0.60072489 0.89696374 0.10773725 1 0 -0.490129 0 1.762211 0 0 -0.475067 0 1.973783 0 0 -0.489461 0 1.967451 0 0 -0.198817 -0.465015 0 1.977912 0 +O O126 1 0.67568089 0.33669026 0.50510043 1 0 -0.505544 0 1.765628 0 0 -0.479546 0 1.996995 0 0 -0.497071 0 1.988174 0 0 -0.213142 -0.467265 0 2.00289 0 +O O127 1 0.32431544 0.16330907 0.00509956 1 0 -0.505655 0 1.765619 0 0 -0.47967 0 1.996899 0 0 -0.497192 0 1.988075 0 0 -0.213171 -0.467387 0 2.002796 0 +O O128 1 0.32431616 0.66331690 0.49490058 1 0 -0.505492 0 1.765578 0 0 -0.479462 0 1.996962 0 0 -0.496985 0 1.988142 0 0 -0.21317 -0.467183 0 2.002861 0 +O O129 1 0.67568261 0.83668507 0.99490145 1 0 -0.505594 0 1.765555 0 0 -0.479638 0 1.996834 0 0 -0.49716 0 1.988015 0 0 -0.21316 -0.467358 0 2.002733 0 diff --git a/qmof_database/relaxed_structures/qmof-9828c87.cif b/qmof_database/relaxed_structures/qmof-9828c87.cif new file mode 100644 index 0000000000000000000000000000000000000000..3b71cfb333215fac67f574b745234cc4e33213a8 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-9828c87.cif @@ -0,0 +1,115 @@ +# generated using pymatgen +data_BaH12C8S2N4O7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.08903924 +_cell_length_b 9.24405256 +_cell_length_c 10.18594045 +_cell_angle_alpha 105.47561077 +_cell_angle_beta 97.88059161 +_cell_angle_gamma 104.25766152 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural BaH12C8S2N4O7 +_chemical_formula_sum 'Ba2 H24 C16 S4 N8 O14' +_cell_volume 780.31112254 +_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 +Ba Ba0 1 0.19347440 0.48788201 0.63620252 1 0 1.610206 0 1.113488 0 0 1.461617 0 1.502716 0 0 1.500316 0 1.460158 0 0 0.850103 1.433282 0 1.532744 0 +Ba Ba1 1 0.80653001 0.51211796 0.36379901 1 0 1.610229 0 1.113441 0 0 1.461622 0 1.50272 0 0 1.50032 0 1.460161 0 0 0.850124 1.433287 0 1.53275 0 +H H2 1 0.40388597 0.56365670 0.98378165 1 0 0.321766 0 0.927491 0 0 0.296527 0 0.997686 0 0 0.307199 0 0.988659 0 0 0.308117 0.289115 0 1.003978 0 +H H3 1 0.59611638 0.43633973 0.01621581 1 0 0.321807 0 0.927529 0 0 0.296509 0 0.997782 0 0 0.307208 0 0.988732 0 0 0.308126 0.289097 0 1.004076 0 +H H4 1 0.07054523 0.68383862 0.19082968 1 0 0.322327 0 0.921891 0 0 0.296482 0 0.994489 0 0 0.307084 0 0.985252 0 0 0.307131 0.289117 0 1.000754 0 +H H5 1 0.92946508 0.31616610 0.80916691 1 0 0.322269 0 0.921806 0 0 0.296441 0 0.994422 0 0 0.307036 0 0.985169 0 0 0.307091 0.289095 0 1.000682 0 +H H6 1 0.37974013 0.48052548 0.36997687 1 0 0.146761 0 0.982908 0 0 0.157081 0 1.042702 0 0 0.16229 0 1.040458 0 0 0.119011 0.153286 0 1.044972 0 +H H7 1 0.62025715 0.51947673 0.63002324 1 0 0.146768 0 0.982831 0 0 0.157065 0 1.042654 0 0 0.162275 0 1.040407 0 0 0.118994 0.153272 0 1.044932 0 +H H8 1 0.05551764 0.23561984 0.99602437 1 0 0.2889 0 0.933497 0 0 0.263512 0 1.014456 0 0 0.272705 0 1.007523 0 0 0.282665 0.257161 0 1.01938 0 +H H9 1 0.94448016 0.76438472 0.00398423 1 0 0.288851 0 0.933589 0 0 0.263477 0 1.014527 0 0 0.272668 0 1.007593 0 0 0.282668 0.257123 0 1.019457 0 +H H10 1 0.40032603 0.03089287 0.05724702 1 0 0.329346 0 0.916037 0 0 0.301618 0 0.989051 0 0 0.312203 0 0.980083 0 0 0.304566 0.294068 0 0.995718 0 +H H11 1 0.59967726 0.96911059 0.94274832 1 0 0.329345 0 0.916002 0 0 0.301588 0 0.989056 0 0 0.31217 0 0.980095 0 0 0.304543 0.294039 0 0.995728 0 +H H12 1 0.30910391 0.14241447 0.68175684 1 0 0.161246 0 0.956464 0 0 0.169627 0 1.016472 0 0 0.175369 0 1.013367 0 0 0.113103 0.165821 0 1.018395 0 +H H13 1 0.69087422 0.85757460 0.31823263 1 0 0.161281 0 0.956526 0 0 0.169603 0 1.016583 0 0 0.175341 0 1.013475 0 0 0.113093 0.165798 0 1.018508 0 +H H14 1 0.90969224 0.17130645 0.37733667 1 0 0.411887 0 0.84198 0 0 0.392192 0 0.903521 0 0 0.400504 0 0.89422 0 0 0.319465 0.386058 0 0.910397 0 +H H15 1 0.09031626 0.82869240 0.62266712 1 0 0.411851 0 0.842051 0 0 0.392161 0 0.903573 0 0 0.400473 0 0.89427 0 0 0.319475 0.386033 0 0.910443 0 +H H16 1 0.02577617 0.23134407 0.29198586 1 0 0.380713 0 0.93365 0 0 0.349948 0 1.00428 0 0 0.360345 0 0.989473 0 0 0.266041 0.342553 0 1.014873 0 +H H17 1 0.97423024 0.76865125 0.70801582 1 0 0.380766 0 0.93356 0 0 0.349997 0 1.004202 0 0 0.360394 0 0.989399 0 0 0.266077 0.342601 0 1.014799 0 +H H18 1 0.44541441 0.27797009 0.48357491 1 0 0.425342 0 0.873817 0 0 0.39648 0 0.934946 0 0 0.406804 0 0.919831 0 0 0.291019 0.3892 0 0.945536 0 +H H19 1 0.55458859 0.72202518 0.51643023 1 0 0.425408 0 0.873721 0 0 0.396508 0 0.934926 0 0 0.406836 0 0.919802 0 0 0.291026 0.389228 0 0.945511 0 +H H20 1 0.28207362 0.22887126 0.39415203 1 0 0.380547 0 0.941707 0 0 0.354344 0 1.000987 0 0 0.364231 0 0.986542 0 0 0.263864 0.347613 0 1.010955 0 +H H21 1 0.71792986 0.77112987 0.60585751 1 0 0.380522 0 0.941756 0 0 0.354296 0 1.001074 0 0 0.364183 0 0.986626 0 0 0.26384 0.347562 0 1.011038 0 +H H22 1 0.43213992 0.86437314 0.68416256 1 0 0.431238 0 0.871725 0 0 0.396258 0 0.941101 0 0 0.40763 0 0.924534 0 0 0.291435 0.388246 0 0.952658 0 +H H23 1 0.56786009 0.13562676 0.31583443 1 0 0.431242 0 0.871706 0 0 0.396249 0 0.941099 0 0 0.407625 0 0.924525 0 0 0.291453 0.388243 0 0.952647 0 +H H24 1 0.31550493 0.76414971 0.53555264 1 0 0.408943 0 0.875376 0 0 0.385598 0 0.937356 0 0 0.394636 0 0.924075 0 0 0.306024 0.379126 0 0.946892 0 +H H25 1 0.68449515 0.23584669 0.46444746 1 0 0.408941 0 0.875399 0 0 0.385605 0 0.937346 0 0 0.394642 0 0.924063 0 0 0.306054 0.379133 0 0.946879 0 +C C26 1 0.23193801 0.63458799 0.07347910 1 0 0.509438 0 3.76399 0 0 0.461661 0 4.06465 0 0 0.490945 0 4.06801 0 0 0.256514 0.441113 0 4.061756 0 +C C27 1 0.76807274 0.36541439 0.92651797 1 0 0.509468 0 3.764201 0 0 0.461704 0 4.064812 0 0 0.490997 0 4.068165 0 0 0.256471 0.441185 0 4.061924 0 +C C28 1 0.21418458 0.58778260 0.29513942 1 0 0.598507 0 3.894493 0 0 0.555867 0 4.172893 0 0 0.586378 0 4.175322 0 0 0.215227 0.535642 0 4.170723 0 +C C29 1 0.78582294 0.41222444 0.70486323 1 0 0.598516 0 3.894319 0 0 0.555902 0 4.172729 0 0 0.586394 0 4.175151 0 0 0.215236 0.535704 0 4.170558 0 +C C30 1 0.34130669 0.52847413 0.28980882 1 0 -0.49612 0 3.705673 0 0 -0.517405 0 3.974404 0 0 -0.540963 0 3.99049 0 0 -0.140891 -0.501829 0 3.964395 0 +C C31 1 0.65869006 0.47153042 0.71019571 1 0 -0.496213 0 3.705594 0 0 -0.517493 0 3.974348 0 0 -0.541045 0 3.990422 0 0 -0.140901 -0.501925 0 3.964338 0 +C C32 1 0.41749760 0.52518411 0.17889311 1 0 0.618754 0 3.852846 0 0 0.572403 0 4.139836 0 0 0.603164 0 4.14222 0 0 0.218295 0.551236 0 4.138024 0 +C C33 1 0.58251866 0.47481016 0.82110181 1 0 0.619005 0 3.852517 0 0 0.572627 0 4.139492 0 0 0.60341 0 4.141879 0 0 0.218301 0.551464 0 4.137668 0 +C C34 1 0.22039650 0.12910563 0.04212043 1 0 0.500582 0 3.773121 0 0 0.452731 0 4.070157 0 0 0.481243 0 4.075455 0 0 0.251932 0.434 0 4.06714 0 +C C35 1 0.77959176 0.87089997 0.95787828 1 0 0.50057 0 3.772824 0 0 0.452621 0 4.070039 0 0 0.481136 0 4.075335 0 0 0.251792 0.43389 0 4.067026 0 +C C36 1 0.36964420 0.07316841 0.86414078 1 0 0.60594 0 3.869276 0 0 0.555656 0 4.16178 0 0 0.586584 0 4.163348 0 0 0.213768 0.534862 0 4.159875 0 +C C37 1 0.63033074 0.92684051 0.13584610 1 0 0.606075 0 3.869401 0 0 0.555699 0 4.161993 0 0 0.586648 0 4.163538 0 0 0.213771 0.53491 0 4.160093 0 +C C38 1 0.28314580 0.13643995 0.78169950 1 0 -0.512474 0 3.695714 0 0 -0.534732 0 3.969978 0 0 -0.557674 0 3.983243 0 0 -0.150163 -0.519829 0 3.960485 0 +C C39 1 0.71684754 0.86354816 0.21829574 1 0 -0.512533 0 3.695536 0 0 -0.534715 0 3.969831 0 0 -0.557644 0 3.983092 0 0 -0.150121 -0.519814 0 3.960336 0 +C C40 1 0.17363819 0.20657923 0.83344381 1 0 0.613831 0 3.876269 0 0 0.569451 0 4.160474 0 0 0.600483 0 4.161881 0 0 0.214596 0.548364 0 4.158636 0 +C C41 1 0.82634142 0.79341923 0.16655006 1 0 0.613729 0 3.876594 0 0 0.569388 0 4.160735 0 0 0.600393 0 4.16218 0 0 0.21455 0.548306 0 4.158893 0 +S S42 1 0.15975141 0.69336197 0.94145478 1 0 -0.492505 0 1.902506 0 0 -0.487207 0 2.241105 0 0 -0.502205 0 2.23315 0 0 -0.184563 -0.475832 0 2.247625 0 +S S43 1 0.84025530 0.30663803 0.05854314 1 0 -0.492511 0 1.902458 0 0 -0.487226 0 2.241059 0 0 -0.502223 0 2.233102 0 0 -0.184572 -0.475848 0 2.247566 0 +S S44 1 0.16233913 0.09485960 0.18441238 1 0 -0.458825 0 1.946127 0 0 -0.438158 0 2.25071 0 0 -0.453973 0 2.242322 0 0 -0.167948 -0.428546 0 2.25901 0 +S S45 1 0.83767111 0.90514512 0.81558813 1 0 -0.458784 0 1.946012 0 0 -0.438062 0 2.250658 0 0 -0.453877 0 2.242274 0 0 -0.167856 -0.428447 0 2.258949 0 +N N46 1 0.35583510 0.57743004 0.07285446 1 0 -0.468445 0 3.285314 0 0 -0.400094 0 3.522105 0 0 -0.424223 0 3.52631 0 0 -0.377648 -0.383352 0 3.519488 0 +N N47 1 0.64416829 0.42257460 0.92715394 1 0 -0.468663 0 3.285422 0 0 -0.400172 0 3.522069 0 0 -0.424426 0 3.526403 0 0 -0.377646 -0.383426 0 3.519438 0 +N N48 1 0.16822761 0.64351010 0.18682429 1 0 -0.465667 0 3.326508 0 0 -0.397562 0 3.561961 0 0 -0.421406 0 3.565949 0 0 -0.378756 -0.381346 0 3.558164 0 +N N49 1 0.83177358 0.35650621 0.81318265 1 0 -0.4655 0 3.326715 0 0 -0.397487 0 3.562211 0 0 -0.42125 0 3.566136 0 0 -0.37856 -0.381365 0 3.558487 0 +N N50 1 0.14853796 0.20055555 0.96456277 1 0 -0.460279 0 3.360428 0 0 -0.394108 0 3.594112 0 0 -0.418263 0 3.600503 0 0 -0.382988 -0.377349 0 3.589104 0 +N N51 1 0.85146538 0.79944090 0.03544171 1 0 -0.460119 0 3.360078 0 0 -0.393949 0 3.593819 0 0 -0.41809 0 3.600211 0 0 -0.382957 -0.37719 0 3.588808 0 +N N52 1 0.33554466 0.07689880 0.99446066 1 0 -0.460238 0 3.304708 0 0 -0.392286 0 3.542967 0 0 -0.416528 0 3.547778 0 0 -0.375893 -0.376609 0 3.540611 0 +N N53 1 0.66445645 0.92310112 0.00553747 1 0 -0.460348 0 3.304979 0 0 -0.392317 0 3.543331 0 0 -0.416567 0 3.548149 0 0 -0.375862 -0.376647 0 3.540979 0 +O O54 1 0.13727759 0.59719824 0.39227991 1 0 -0.715379 0 1.970963 0 0 -0.645399 0 2.205992 0 0 -0.670696 0 2.197672 0 0 -0.379214 -0.62747 0 2.211078 0 +O O55 1 0.86272474 0.40280989 0.60771935 1 0 -0.715306 0 1.970925 0 0 -0.645319 0 2.205918 0 0 -0.670622 0 2.197616 0 0 -0.379173 -0.627387 0 2.210987 0 +O O56 1 0.53646508 0.47684161 0.16721519 1 0 -0.655053 0 1.968458 0 0 -0.595734 0 2.204103 0 0 -0.620398 0 2.197236 0 0 -0.348982 -0.578176 0 2.207999 0 +O O57 1 0.46352806 0.52315001 0.83278479 1 0 -0.655251 0 1.967936 0 0 -0.595929 0 2.203544 0 0 -0.620592 0 2.196671 0 0 -0.349053 -0.578367 0 2.207436 0 +O O58 1 0.47544832 0.01190574 0.82935569 1 0 -0.614065 0 2.002494 0 0 -0.554005 0 2.224484 0 0 -0.577101 0 2.214705 0 0 -0.311526 -0.537533 0 2.230133 0 +O O59 1 0.52455259 0.98809300 0.17063525 1 0 -0.614024 0 2.003258 0 0 -0.553889 0 2.225244 0 0 -0.577012 0 2.21547 0 0 -0.311487 -0.537443 0 2.230906 0 +O O60 1 0.09524624 0.27484652 0.77095675 1 0 -0.671596 0 2.003586 0 0 -0.61185 0 2.241364 0 0 -0.63585 0 2.231788 0 0 -0.371209 -0.594484 0 2.247238 0 +O O61 1 0.90473956 0.72514266 0.22904067 1 0 -0.6717 0 2.003351 0 0 -0.611991 0 2.241177 0 0 -0.635986 0 2.231612 0 0 -0.371284 -0.594605 0 2.247015 0 +O O62 1 0.97464143 0.26873150 0.36987148 1 0 -0.849323 0 1.888994 0 0 -0.792757 0 2.069825 0 0 -0.81236 0 2.044706 0 0 -0.591297 -0.778611 0 2.08713 0 +O O63 1 0.02536570 0.73126616 0.63012791 1 0 -0.849339 0 1.888965 0 0 -0.792772 0 2.069872 0 0 -0.81238 0 2.044735 0 0 -0.591353 -0.778629 0 2.087173 0 +O O64 1 0.34023164 0.28670058 0.49141807 1 0 -0.873938 0 1.8345 0 0 -0.81874 0 1.996268 0 0 -0.838526 0 1.966679 0 0 -0.631436 -0.804883 0 2.016472 0 +O O65 1 0.65977021 0.71329468 0.50858887 1 0 -0.873998 0 1.834338 0 0 -0.818757 0 1.996129 0 0 -0.838548 0 1.966539 0 0 -0.631432 -0.804888 0 2.016368 0 +O O66 1 0.39884607 0.76163870 0.60603585 1 0 -0.87238 0 1.849634 0 0 -0.809012 0 2.021535 0 0 -0.829929 0 1.991777 0 0 -0.60039 -0.794012 0 2.042061 0 +O O67 1 0.60115721 0.23836126 0.39396651 1 0 -0.872337 0 1.849678 0 0 -0.80899 0 2.02156 0 0 -0.829904 0 1.991794 0 0 -0.600398 -0.793991 0 2.042081 0 diff --git a/qmof_database/relaxed_structures/qmof-98f7fae.cif b/qmof_database/relaxed_structures/qmof-98f7fae.cif new file mode 100644 index 0000000000000000000000000000000000000000..fe5cab4926944fe7b55febab0aafd2a3e8490ae0 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-98f7fae.cif @@ -0,0 +1,261 @@ +# generated using pymatgen +data_LaH45C40S3N8O17 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.47322257 +_cell_length_b 16.39734476 +_cell_length_c 17.45498039 +_cell_angle_alpha 103.28036603 +_cell_angle_beta 104.10265754 +_cell_angle_gamma 92.44107051 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural LaH45C40S3N8O17 +_chemical_formula_sum 'La2 H90 C80 S6 N16 O34' +_cell_volume 2545.34793823 +_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 +La La0 1 0.25607746 0.50023627 0.99619118 1 2.283566 0 1.405821 1.949656 0 2.381901 0 +La La1 1 0.74392918 0.49976171 0.00380542 1 2.283556 0 1.405861 1.949666 0 2.381627 0 +H H2 1 0.17473905 0.68429340 0.99287891 1 0.634811 0 0.301799 0.397868 0 0.927688 0 +H H3 1 0.82527288 0.31570890 0.00711640 1 0.63491 0 0.301835 0.397849 0 0.927692 0 +H H4 1 0.07667907 0.65252699 0.04547474 1 0.64691 0 0.296921 0.395292 0 0.939263 0 +H H5 1 0.92331179 0.34747279 0.95451368 1 0.646843 0 0.296943 0.395239 0 0.939305 0 +H H6 1 0.12977009 0.29785062 0.96421656 1 0.640163 0 0.287207 0.336017 0 1.026782 0 +H H7 1 0.87023254 0.70213944 0.03578712 1 0.640421 0 0.287198 0.335976 0 1.026802 0 +H H8 1 0.10121665 0.32759195 0.88063283 1 0.598763 0 0.328225 0.40629 0 0.87563 0 +H H9 1 0.89879521 0.67237696 0.11935721 1 0.598536 0 0.328331 0.406478 0 0.875172 0 +H H10 1 0.28219940 0.63521092 0.46920594 1 0.474703 0 0.328819 0.295211 0 0.910328 0 +H H11 1 0.71780004 0.36478895 0.53078829 1 0.474761 0 0.328816 0.295065 0 0.910362 0 +H H12 1 0.15822555 0.42344840 0.78134120 1 0.514957 0 0.30199 0.281087 0 1.004667 0 +H H13 1 0.84177018 0.57653979 0.21866116 1 0.514639 0 0.301903 0.280987 0 1.004706 0 +H H14 1 0.19132364 0.11955556 0.41784423 1 0.458294 0 0.329533 0.286841 0 0.91369 0 +H H15 1 0.80864713 0.88044983 0.58215965 1 0.458219 0 0.329607 0.286984 0 0.913611 0 +H H16 1 0.30755276 0.42241140 0.16363855 1 0.531357 0 0.307325 0.28396 0 1.021968 0 +H H17 1 0.69244280 0.57759027 0.83635147 1 0.531072 0 0.307396 0.283998 0 1.021905 0 +H H18 1 0.58655139 0.92996683 0.25458682 1 0.477786 0 0.326438 0.285672 0 0.923232 0 +H H19 1 0.41345420 0.07001553 0.74541179 1 0.477754 0 0.326457 0.285642 0 0.923346 0 +H H20 1 0.69600554 0.35569712 0.22456341 1 0.512957 0 0.315706 0.299954 0 0.952718 0 +H H21 1 0.30398584 0.64429451 0.77542524 1 0.512693 0 0.315659 0.299986 0 0.952876 0 +H H22 1 0.31986288 0.83987261 0.51991657 1 0.069894 0 0.096786 0.151564 0 1.015152 0 +H H23 1 0.68013657 0.16012878 0.48008769 1 0.069836 0 0.096832 0.15172 0 1.01522 0 +H H24 1 0.29862472 0.75197874 0.43349120 1 0.054688 0 0.099855 0.153998 0 0.986092 0 +H H25 1 0.70137348 0.24803195 0.56650838 1 0.054939 0 0.099869 0.15404 0 0.986032 0 +H H26 1 0.14831112 0.81083170 0.44545294 1 0.104279 0 0.104746 0.166746 0 0.984766 0 +H H27 1 0.85168086 0.18917944 0.55453840 1 0.104443 0 0.104768 0.166823 0 0.984863 0 +H H28 1 0.31143954 0.50230401 0.47558712 1 0.112672 0 0.104076 0.121747 0 1.041205 0 +H H29 1 0.68858380 0.49770716 0.52441551 1 0.11282 0 0.104147 0.121808 0 1.041224 0 +H H30 1 0.25550559 0.37971303 0.52888470 1 0.083541 0 0.104576 0.107519 0 1.01768 0 +H H31 1 0.74452816 0.62028413 0.47111326 1 0.083704 0 0.10452 0.107391 0 1.017818 0 +H H32 1 0.04117938 0.53656713 0.68932686 1 0.072049 0 0.103356 0.096907 0 1.058025 0 +H H33 1 0.95882937 0.46343013 0.31066703 1 0.072293 0 0.103378 0.097079 0 1.057933 0 +H H34 1 0.09238117 0.65805361 0.63546518 1 0.128651 0 0.102854 0.117091 0 1.060081 0 +H H35 1 0.90761315 0.34195469 0.36453798 1 0.128544 0 0.102888 0.117148 0 1.060206 0 +H H36 1 0.39869807 0.33602973 0.72488013 1 0.063367 0 0.115405 0.117005 0 0.964305 0 +H H37 1 0.60131753 0.66396375 0.27511515 1 0.06346 0 0.115424 0.116948 0 0.96453 0 +H H38 1 0.39413203 0.44602562 0.73570030 1 0.119194 0 0.106725 0.108728 0 1.029251 0 +H H39 1 0.60586303 0.55396859 0.26429223 1 0.119042 0 0.106684 0.108615 0 1.029355 0 +H H40 1 0.27584419 0.92084294 0.38566234 1 0.089768 0 0.10713 0.169584 0 0.98706 0 +H H41 1 0.72407581 0.07916693 0.61435188 1 0.089864 0 0.107064 0.169324 0 0.987561 0 +H H42 1 0.17871841 0.99517667 0.43866526 1 0.03295 0 0.097499 0.141414 0 0.995475 0 +H H43 1 0.82121954 0.00486520 0.56133184 1 0.033807 0 0.097688 0.141685 0 0.995395 0 +H H44 1 0.36026800 0.97918699 0.48741467 1 0.086117 0 0.102018 0.16227 0 1.007478 0 +H H45 1 0.63966602 0.02082633 0.51259245 1 0.085237 0 0.101989 0.162046 0 1.007553 0 +H H46 1 0.12963735 0.24842980 0.40698779 1 0.115595 0 0.1122 0.131561 0 1.007811 0 +H H47 1 0.87036543 0.75158291 0.59301854 1 0.115739 0 0.112158 0.131592 0 1.007632 0 +H H48 1 0.17885075 0.37992542 0.36834627 1 0.092807 0 0.111343 0.112977 0 1.007242 0 +H H49 1 0.82114776 0.62008151 0.63165377 1 0.092932 0 0.111374 0.113057 0 1.007174 0 +H H50 1 0.54582908 0.28158824 0.28565607 1 0.088873 0 0.103557 0.104471 0 1.028829 0 +H H51 1 0.45418329 0.71841168 0.71434457 1 0.088911 0 0.10345 0.104253 0 1.029087 0 +H H52 1 0.49726793 0.14904840 0.32469938 1 0.13024 0 0.102351 0.118035 0 1.05835 0 +H H53 1 0.50270043 0.85095572 0.67530334 1 0.129199 0 0.102475 0.118373 0 1.058442 0 +H H54 1 0.14359326 0.51844207 0.27419892 1 0.121263 0 0.119137 0.131423 0 0.993681 0 +H H55 1 0.85640212 0.48153622 0.72578429 1 0.120772 0 0.119156 0.131392 0 0.993494 0 +H H56 1 0.07158195 0.41057758 0.23069661 1 0.091517 0 0.106255 0.101849 0 1.03366 0 +H H57 1 0.92841853 0.58941091 0.76929501 1 0.091302 0 0.106268 0.101728 0 1.033754 0 +H H58 1 0.42230522 0.73412443 0.13377412 1 0.121079 0 0.113725 0.181242 0 0.994829 0 +H H59 1 0.57769517 0.26586571 0.86623213 1 0.12102 0 0.11374 0.181258 0 0.994843 0 +H H60 1 0.48996809 0.79932993 0.23578511 1 0.062301 0 0.101588 0.149709 0 0.987349 0 +H H61 1 0.51005265 0.20066156 0.76420764 1 0.061889 0 0.101652 0.149881 0 0.987509 0 +H H62 1 0.61268708 0.74977564 0.18140079 1 0.092871 0 0.111129 0.17542 0 0.980337 0 +H H63 1 0.38737523 0.25021460 0.81858208 1 0.092812 0 0.111148 0.1755 0 0.980503 0 +H H64 1 0.70746991 0.06082805 0.31282660 1 0.085213 0 0.110312 0.12074 0 0.994575 0 +H H65 1 0.29252758 0.93915753 0.68717206 1 0.08526 0 0.110294 0.120667 0 0.994533 0 +H H66 1 0.80880212 0.19514640 0.29847336 1 0.140569 0 0.108335 0.122532 0 1.059334 0 +H H67 1 0.19117727 0.80484116 0.70152314 1 0.17296 0 0.108245 0.122345 0 1.059346 0 +H H68 1 0.66283497 0.10623672 0.03632105 1 0.099069 0 0.105587 0.107769 0 1.047387 0 +H H69 1 0.33714304 0.89376027 0.96367593 1 0.099078 0 0.105586 0.107758 0 1.047429 0 +H H70 1 0.56793139 0.96778506 0.05130358 1 0.133521 0 0.105715 0.119073 0 1.061548 0 +H H71 1 0.43203473 0.03221839 0.94869640 1 0.133297 0 0.10575 0.119112 0 1.061449 0 +H H72 1 0.45779526 0.28458362 0.14364145 1 0.090673 0 0.103142 0.090946 0 1.016453 0 +H H73 1 0.54218411 0.71540736 0.85634253 1 0.090697 0 0.103148 0.090896 0 1.016511 0 +H H74 1 0.53547796 0.24636931 0.06092702 1 0.152819 0 0.123296 0.13094 0 0.999171 0 +H H75 1 0.46450967 0.75361981 0.93906005 1 0.153203 0 0.123328 0.131045 0 0.999289 0 +H H76 1 0.97809979 0.96918781 0.27594375 1 0.037499 0 0.105597 0.071065 0 0.98945 0 +H H77 1 0.02186541 0.03080864 0.72407596 1 0.037563 0 0.105668 0.071047 0 0.989903 0 +H H78 1 0.00577399 0.08851965 0.21377415 1 0.085303 0 0.10117 0.109447 0 1.039544 0 +H H79 1 0.99425161 0.91146597 0.78623534 1 0.086072 0 0.101244 0.109442 0 1.039455 0 +H H80 1 0.27100320 0.94006620 0.07709937 1 0.059621 0 0.105131 0.113206 0 1.026938 0 +H H81 1 0.72906132 0.05995063 0.92291700 1 0.059201 0 0.105182 0.113227 0 1.027278 0 +H H82 1 0.22631810 0.82580340 0.14249734 1 0.080909 0 0.113548 0.086153 0 0.993771 0 +H H83 1 0.77369465 0.17422199 0.85751742 1 0.080668 0 0.113537 0.086099 0 0.993721 0 +H H84 1 0.14684950 0.30435573 0.11961589 1 0.074094 0 0.118308 0.086914 0 1.013062 0 +H H85 1 0.85315639 0.69566283 0.88039946 1 0.074544 0 0.118205 0.086642 0 1.013269 0 +H H86 1 0.14840271 0.19774739 0.19939182 1 0.095177 0 0.103848 0.114331 0 1.040956 0 +H H87 1 0.85161062 0.80227626 0.80062841 1 0.095679 0 0.103881 0.114317 0 1.041111 0 +H H88 1 0.16162688 0.00999860 0.98256766 1 0.080304 0 0.101731 0.107709 0 1.038242 0 +H H89 1 0.83838758 0.99001665 0.01746717 1 0.08031 0 0.101813 0.107944 0 1.038295 0 +H H90 1 0.16569295 0.12575388 0.91322549 1 0.105303 0 0.111699 0.079122 0 1.003956 0 +H H91 1 0.83431237 0.87424512 0.08678545 1 0.105126 0 0.1116 0.079006 0 1.004086 0 +C C92 1 0.24475920 0.78636122 0.47811166 1 -0.112841 0 -0.242738 -0.531441 0 3.921939 0 +C C93 1 0.75522632 0.21364077 0.52188733 1 -0.111951 0 -0.242813 -0.531682 0 3.922048 0 +C C94 1 0.19440415 0.73318117 0.52829050 1 1.391844 0 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4.084851 0 +C C151 1 0.50593120 0.62621853 0.92546274 1 1.619103 0 0.242231 0.678678 0 4.084363 0 +C C152 1 0.04400517 0.96497791 0.23191805 1 0.471352 0 0.031241 0.076802 0 4.046499 0 +C C153 1 0.95600901 0.03501748 0.76810089 1 0.4709 0 0.031056 0.076848 0 4.047002 0 +C C154 1 0.06048065 0.03243743 0.19755558 1 0.008122 0 -0.088506 -0.178603 0 3.945105 0 +C C155 1 0.93953684 0.96756360 0.80246434 1 0.008243 0 -0.088421 -0.178551 0 3.944736 0 +C C156 1 0.14245953 0.02542296 0.13972371 1 -0.041764 0 0.005549 0.09779 0 3.979437 0 +C C157 1 0.85757220 0.97460223 0.86031316 1 -0.042854 0 0.005488 0.097568 0 3.979901 0 +C C158 1 0.20434470 0.94962553 0.12057600 1 -0.059804 0 -0.085987 -0.172343 0 3.934503 0 +C C159 1 0.79567860 0.05038799 0.87944426 1 0.005309 0 -0.086155 -0.172472 0 3.934864 0 +C C160 1 0.18104393 0.88570605 0.15819573 1 0.55618 0 0.040369 0.093409 0 3.995426 0 +C C161 1 0.81897842 0.11430656 0.84181334 1 0.492614 0 0.040529 0.093671 0 3.994649 0 +C C162 1 0.15214583 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0.545032 1.081765 0 5.966934 0 +S S174 1 0.40583375 0.43540088 0.29881188 1 3.002346 0 0.563966 1.090173 0 5.969797 0 +S S175 1 0.59417189 0.56460271 0.70118279 1 3.003232 0 0.563885 1.09012 0 5.970233 0 +S S176 1 0.80882897 0.25626588 0.15489568 1 3.008457 0 0.566478 1.086411 0 5.983168 0 +S S177 1 0.19116712 0.74372345 0.84510236 1 3.008708 0 0.566277 1.086224 0 5.983566 0 +N N178 1 0.23530000 0.65295975 0.51619458 1 -1.249876 0 -0.394132 -0.386484 0 3.554125 0 +N N179 1 0.76470322 0.34704754 0.48379702 1 -1.250188 0 -0.394131 -0.386238 0 3.554493 0 +N N180 1 0.19976066 0.37934181 0.74229926 1 -1.34859 0 -0.467518 -0.474856 0 3.456246 0 +N N181 1 0.80024820 0.62065271 0.25770902 1 -1.348716 0 -0.467374 -0.474817 0 3.456266 0 +N N182 1 0.28081400 0.11827741 0.39539229 1 -1.245673 0 -0.393173 -0.384701 0 3.551098 0 +N N183 1 0.71916216 0.88173293 0.60461100 1 -1.245254 0 -0.39325 -0.384753 0 3.551147 0 +N N184 1 0.28326084 0.44288064 0.21919597 1 -1.406051 0 -0.457897 -0.464529 0 3.543213 0 +N N185 1 0.71673619 0.55711719 0.78079180 1 -1.405783 0 -0.457957 -0.464411 0 3.543055 0 +N N186 1 0.58165196 0.92920711 0.19556633 1 -1.270703 0 -0.397464 -0.397251 0 3.563756 0 +N N187 1 0.41833656 0.07077651 0.80442669 1 -1.270633 0 -0.39755 -0.397209 0 3.564026 0 +N N188 1 0.68445109 0.31881584 0.16716287 1 -1.379 0 -0.456485 -0.458384 0 3.532539 0 +N N189 1 0.31555927 0.68117822 0.83282892 1 -1.378631 0 -0.456477 -0.458442 0 3.532468 0 +N N190 1 0.10226182 0.89205272 0.21335929 1 -1.187634 0 -0.337008 -0.292054 0 3.31058 0 +N N191 1 0.89775161 0.10793659 0.78664347 1 -1.187833 0 -0.337056 -0.292152 0 3.310653 0 +N N192 1 0.15586434 0.22019928 0.01305716 1 -1.223745 0 -0.30012 -0.225761 0 3.384725 0 +N N193 1 0.84414012 0.77981737 0.98695648 1 -1.224829 0 -0.300099 -0.225693 0 3.384882 0 +O O194 1 0.17062619 0.64698949 0.02936641 1 -1.279188 0 -0.628454 -0.82264 0 2.020886 0 +O O195 1 0.82937014 0.35301100 0.97062636 1 -1.279208 0 -0.6285 -0.822548 0 2.021105 0 +O O196 1 0.09314417 0.34484201 0.93657887 1 -1.239885 0 -0.572117 -0.771742 0 2.131443 0 +O O197 1 0.90686315 0.65514195 0.06340940 1 -1.239739 0 -0.572162 -0.771833 0 2.131317 0 +O O198 1 0.34962637 0.40765488 0.89531899 1 -1.210097 0 -0.403861 -0.655974 0 2.335768 0 +O O199 1 0.65038144 0.59234871 0.10467656 1 -1.210226 0 -0.403796 -0.65593 0 2.336187 0 +O O200 1 0.56939160 0.42701899 0.87018722 1 -1.204393 0 -0.373967 -0.615711 0 2.241155 0 +O O201 1 0.43060173 0.57298275 0.12980480 1 -1.204216 0 -0.373981 -0.615809 0 2.240953 0 +O O202 1 0.94956941 0.36533045 0.65619104 1 -1.317941 0 -0.324132 -0.549309 0 2.177978 0 +O O203 1 0.05044516 0.63466868 0.34380402 1 -1.318035 0 -0.324113 -0.549186 0 2.178082 0 +O O204 1 0.14118354 0.28889855 0.59996136 1 -1.324998 0 -0.33765 -0.554329 0 2.124214 0 +O O205 1 0.85880304 0.71110118 0.40002359 1 -1.324745 0 -0.337597 -0.554254 0 2.124153 0 +O O206 1 0.12313235 0.76194701 0.57754916 1 -1.165348 0 -0.303433 -0.511466 0 2.138669 0 +O O207 1 0.87685488 0.23805088 0.42243782 1 -1.165597 0 -0.303406 -0.511462 0 2.13829 0 +O O208 1 0.10421941 0.48370411 0.08657825 1 -1.21845 0 -0.386949 -0.632735 0 2.292415 0 +O O209 1 0.89573654 0.51627008 0.91338031 1 -1.217911 0 -0.386779 -0.632393 0 2.292931 0 +O O210 1 0.91833881 0.50123339 0.14469505 1 -1.206484 0 -0.355738 -0.618756 0 2.238976 0 +O O211 1 0.08165989 0.49875852 0.85530615 1 -1.206412 0 -0.355802 -0.618762 0 2.238477 0 +O O212 1 0.54157885 0.42807008 0.27448624 1 -1.329011 0 -0.305259 -0.534244 0 2.260781 0 +O O213 1 0.45842281 0.57191832 0.72550209 1 -1.329314 0 -0.305175 -0.534258 0 2.260965 0 +O O214 1 0.39512158 0.50268830 0.36667121 1 -1.322564 0 -0.318007 -0.535669 0 2.160736 0 +O O215 1 0.60486839 0.49731850 0.63332131 1 -1.323097 0 -0.318005 -0.535693 0 2.160839 0 +O O216 1 0.46758240 0.03758669 0.37323359 1 -1.160047 0 -0.307273 -0.517541 0 2.08096 0 +O O217 1 0.53238054 0.96239539 0.62676414 1 -1.159076 0 -0.307177 -0.517466 0 2.081013 0 +O O218 1 0.36307436 0.39148443 0.06876605 1 -1.207306 0 -0.365418 -0.619448 0 2.315957 0 +O O219 1 0.63694626 0.60851782 0.93123047 1 -1.207582 0 -0.365559 -0.619614 0 2.316319 0 +O O220 1 0.58735834 0.41075058 0.04994469 1 -1.210755 0 -0.383681 -0.632111 0 2.303556 0 +O O221 1 0.41264779 0.58922779 0.95004521 1 -1.211369 0 -0.383817 -0.632268 0 2.30306 0 +O O222 1 0.93717223 0.29095621 0.22130914 1 -1.326595 0 -0.304782 -0.53455 0 2.242439 0 +O O223 1 0.06281435 0.70903594 0.77869728 1 -1.326833 0 -0.304675 -0.534457 0 2.24263 0 +O O224 1 0.81714503 0.24201499 0.07091502 1 -1.32255 0 -0.300813 -0.536683 0 2.237845 0 +O O225 1 0.18287002 0.75796614 0.92908755 1 -1.322413 0 -0.300739 -0.536657 0 2.237788 0 +O O226 1 0.51096487 0.84505683 0.06481010 1 -1.126119 0 -0.284364 -0.483323 0 2.135559 0 +O O227 1 0.48901103 0.15493362 0.93517615 1 -1.126736 0 -0.28424 -0.483181 0 2.135423 0 diff --git a/qmof_database/relaxed_structures/qmof-99503b5.cif b/qmof_database/relaxed_structures/qmof-99503b5.cif new file mode 100644 index 0000000000000000000000000000000000000000..ef60fd7acfb5bd34ea3d251e296e5d3da09b0aeb --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-99503b5.cif @@ -0,0 +1,139 @@ +# generated using pymatgen +data_CuH9C9BrN3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.02123925 +_cell_length_b 13.66839257 +_cell_length_c 17.19189659 +_cell_angle_alpha 90.00012128 +_cell_angle_beta 90.72961139 +_cell_angle_gamma 89.99976373 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH9C9BrN3 +_chemical_formula_sum 'Cu4 H36 C36 Br4 N12' +_cell_volume 944.85667042 +_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 0.35515340 0.94192017 0.41730377 1 0 0.396647 0 1.984975 0 0 0.27779 0 2.508285 0 0 0.275293 0 2.460994 0 0 0.417771 0.2821 0 2.538935 0 +Cu Cu1 1 0.64484083 0.44191781 0.08269596 1 0 0.396701 0 1.984942 0 0 0.277847 0 2.508244 0 0 0.275373 0 2.460965 0 0 0.417783 0.282152 0 2.538903 0 +Cu Cu2 1 0.64482484 0.05808621 0.58270315 1 0 0.3967 0 1.984912 0 0 0.277801 0 2.508243 0 0 0.275335 0 2.460962 0 0 0.417787 0.282109 0 2.538994 0 +Cu Cu3 1 0.35515707 0.55808492 0.91729994 1 0 0.396695 0 1.98488 0 0 0.277835 0 2.508212 0 0 0.275288 0 2.460892 0 0 0.417791 0.282113 0 2.53894 0 +H H4 1 0.38221316 0.67145861 0.72099929 1 0 0.116333 0 0.97085 0 0 0.122652 0 1.037305 0 0 0.126264 0 1.035992 0 0 0.095731 0.119868 0 1.03865 0 +H H5 1 0.61778955 0.17145900 0.77900287 1 0 0.11632 0 0.970928 0 0 0.122604 0 1.037435 0 0 0.126218 0 1.036118 0 0 0.095708 0.119821 0 1.038777 0 +H H6 1 0.61777987 0.32854118 0.27900126 1 0 0.116345 0 0.970843 0 0 0.122639 0 1.037335 0 0 0.126252 0 1.03602 0 0 0.09572 0.119849 0 1.038674 0 +H H7 1 0.38219863 0.82853640 0.22100349 1 0 0.116331 0 0.970744 0 0 0.122663 0 1.037182 0 0 0.126277 0 1.035867 0 0 0.0957 0.119875 0 1.038523 0 +H H8 1 0.92739793 0.92515377 0.69778428 1 0 0.084519 0 0.965656 0 0 0.091817 0 1.043947 0 0 0.093776 0 1.041922 0 0 0.105534 0.09023 0 1.045538 0 +H H9 1 0.07262351 0.42515782 0.80221077 1 0 0.084614 0 0.965579 0 0 0.091832 0 1.043884 0 0 0.09379 0 1.041857 0 0 0.105517 0.090244 0 1.045476 0 +H H10 1 0.07263976 0.07484164 0.30221169 1 0 0.084709 0 0.965499 0 0 0.091901 0 1.043824 0 0 0.09386 0 1.041798 0 0 0.105519 0.090312 0 1.045415 0 +H H11 1 0.92738185 0.57484051 0.19778514 1 0 0.08466 0 0.96553 0 0 0.091896 0 1.043874 0 0 0.093857 0 1.041845 0 0 0.105512 0.090305 0 1.045464 0 +H H12 1 0.84510762 0.80433425 0.73304277 1 0 0.090436 0 0.938492 0 0 0.102933 0 1.004965 0 0 0.103775 0 1.00544 0 0 0.109962 0.102254 0 1.004717 0 +H H13 1 0.15490806 0.30433664 0.76695382 1 0 0.090409 0 0.93858 0 0 0.102906 0 1.004953 0 0 0.103737 0 1.005428 0 0 0.109956 0.102226 0 1.004705 0 +H H14 1 0.15491770 0.19565897 0.26695609 1 0 0.090467 0 0.938578 0 0 0.102967 0 1.004927 0 0 0.103797 0 1.005401 0 0 0.109988 0.102286 0 1.004676 0 +H H15 1 0.84508495 0.69565804 0.23304615 1 0 0.090468 0 0.938498 0 0 0.102997 0 1.00489 0 0 0.103831 0 1.00536 0 0 0.110002 0.102317 0 1.004641 0 +H H16 1 0.03675693 0.54890592 0.65060825 1 0 0.088522 0 0.968821 0 0 0.10086 0 1.028837 0 0 0.103247 0 1.028421 0 0 0.098026 0.099109 0 1.02919 0 +H H17 1 0.96322510 0.04890241 0.84939483 1 0 0.088571 0 0.968767 0 0 0.100888 0 1.028807 0 0 0.103276 0 1.028389 0 0 0.098017 0.099138 0 1.02916 0 +H H18 1 0.96321374 0.45110047 0.34939342 1 0 0.088565 0 0.968757 0 0 0.10086 0 1.028826 0 0 0.103247 0 1.028411 0 0 0.097985 0.099107 0 1.02918 0 +H H19 1 0.03676311 0.95109665 0.15061328 1 0 0.088524 0 0.968832 0 0 0.100834 0 1.028877 0 0 0.103219 0 1.028461 0 0 0.097982 0.099085 0 1.029211 0 +H H20 1 0.98001929 0.73272624 0.44509877 1 0 0.107841 0 0.984949 0 0 0.116541 0 1.0498 0 0 0.11993 0 1.0477 0 0 0.096587 0.114008 0 1.05147 0 +H H21 1 0.01998529 0.23272969 0.05490121 1 0 0.107816 0 0.98502 0 0 0.116513 0 1.049893 0 0 0.119901 0 1.047794 0 0 0.096586 0.113984 0 1.051555 0 +H H22 1 0.01997125 0.26727795 0.55490177 1 0 0.10775 0 0.985055 0 0 0.116513 0 1.049845 0 0 0.119902 0 1.047745 0 0 0.096575 0.113987 0 1.051515 0 +H H23 1 0.98002512 0.76728034 0.94509821 1 0 0.107815 0 0.984971 0 0 0.116541 0 1.0498 0 0 0.11993 0 1.047703 0 0 0.096595 0.114014 0 1.051468 0 +H H24 1 0.83494021 0.57786988 0.51585347 1 0 0.086648 0 0.953448 0 0 0.100767 0 1.010365 0 0 0.103403 0 1.009761 0 0 0.098409 0.098848 0 1.010966 0 +H H25 1 0.16505133 0.07786845 0.98414793 1 0 0.086628 0 0.953507 0 0 0.100761 0 1.010404 0 0 0.1034 0 1.009799 0 0 0.098401 0.098842 0 1.011007 0 +H H26 1 0.16503293 0.42213504 0.48414762 1 0 0.086603 0 0.95361 0 0 0.100766 0 1.010483 0 0 0.103403 0 1.009877 0 0 0.098422 0.098848 0 1.011086 0 +H H27 1 0.83496171 0.92213501 0.01585847 1 0 0.086635 0 0.953561 0 0 0.100763 0 1.010459 0 0 0.103397 0 1.009857 0 0 0.098401 0.098845 0 1.011061 0 +H H28 1 0.40777996 0.98772334 0.76146296 1 0 0.078749 0 0.992719 0 0 0.088862 0 1.058175 0 0 0.091576 0 1.057369 0 0 0.08557 0.086849 0 1.058896 0 +H H29 1 0.59224809 0.48772293 0.73853220 1 0 0.078692 0 0.992601 0 0 0.088857 0 1.058044 0 0 0.091534 0 1.057279 0 0 0.085595 0.086842 0 1.058769 0 +H H30 1 0.59228025 0.01227865 0.23853945 1 0 0.07869 0 0.992722 0 0 0.088897 0 1.058098 0 0 0.09155 0 1.057361 0 0 0.085602 0.086882 0 1.058821 0 +H H31 1 0.40774721 0.51227101 0.26145846 1 0 0.078721 0 0.99272 0 0 0.088879 0 1.058132 0 0 0.091566 0 1.057358 0 0 0.085582 0.086864 0 1.058852 0 +H H32 1 0.56246769 0.80020023 0.85656136 1 0 0.121014 0 0.998619 0 0 0.130919 0 1.065379 0 0 0.134324 0 1.064012 0 0 0.082433 0.128379 0 1.066531 0 +H H33 1 0.43755303 0.30019536 0.64343523 1 0 0.12099 0 0.998482 0 0 0.130843 0 1.065308 0 0 0.134248 0 1.063941 0 0 0.08244 0.128303 0 1.066457 0 +H H34 1 0.43756262 0.19979664 0.14343809 1 0 0.120893 0 0.998597 0 0 0.130754 0 1.065427 0 0 0.13416 0 1.064059 0 0 0.082365 0.128211 0 1.066576 0 +H H35 1 0.56243990 0.69979419 0.35656067 1 0 0.120825 0 0.998574 0 0 0.13069 0 1.065399 0 0 0.134095 0 1.064031 0 0 0.082361 0.128149 0 1.066546 0 +H H36 1 0.31160042 0.90736592 0.88762119 1 0 0.113886 0 0.97893 0 0 0.129055 0 1.037465 0 0 0.130839 0 1.038306 0 0 0.090937 0.127835 0 1.036886 0 +H H37 1 0.68843869 0.40736139 0.61237445 1 0 0.113922 0 0.978741 0 0 0.129079 0 1.037294 0 0 0.130861 0 1.038142 0 0 0.090999 0.127861 0 1.036715 0 +H H38 1 0.68845475 0.09263608 0.11237831 1 0 0.113811 0 0.978844 0 0 0.129012 0 1.037358 0 0 0.130796 0 1.038203 0 0 0.090959 0.127791 0 1.036781 0 +H H39 1 0.31155171 0.59262670 0.38761970 1 0 0.11384 0 0.978678 0 0 0.129016 0 1.037237 0 0 0.130799 0 1.038081 0 0 0.090974 0.127796 0 1.036658 0 +C C40 1 0.29681031 0.68446889 0.66151284 1 0 -0.139054 0 3.731297 0 0 -0.156507 0 3.987882 0 0 -0.159232 0 4.005059 0 0 -0.092782 -0.154969 0 3.976711 0 +C C41 1 0.70318222 0.18446861 0.83848699 1 0 -0.13907 0 3.731256 0 0 -0.156506 0 3.987892 0 0 -0.159226 0 4.00506 0 0 -0.092805 -0.154967 0 3.976714 0 +C C42 1 0.70318522 0.31553090 0.33848829 1 0 -0.13913 0 3.731258 0 0 -0.156582 0 3.987877 0 0 -0.159303 0 4.005051 0 0 -0.092794 -0.155032 0 3.976686 0 +C C43 1 0.29680089 0.81552826 0.16151528 1 0 -0.139035 0 3.7311 0 0 -0.15651 0 3.987651 0 0 -0.159235 0 4.004827 0 0 -0.092743 -0.154963 0 3.976464 0 +C C44 1 0.37286766 0.77038453 0.62109523 1 0 0.098284 0 3.792811 0 0 0.083608 0 4.038524 0 0 0.087465 0 4.06149 0 0 0.10634 0.081164 0 4.023102 0 +C C45 1 0.62713364 0.27038444 0.87890477 1 0 0.098384 0 3.792565 0 0 0.083655 0 4.03838 0 0 0.087508 0 4.061351 0 0 0.106362 0.081212 0 4.022955 0 +C C46 1 0.62712038 0.22961527 0.37890473 1 0 0.098267 0 3.792786 0 0 0.083586 0 4.038523 0 0 0.087441 0 4.061493 0 0 0.106273 0.081143 0 4.023095 0 +C C47 1 0.37286190 0.72961389 0.12109695 1 0 0.098255 0 3.792765 0 0 0.083627 0 4.038416 0 0 0.087479 0 4.061392 0 0 0.106333 0.081183 0 4.022994 0 +C C48 1 0.73061395 0.87299342 0.71318405 1 0 -0.032818 0 3.676804 0 0 -0.092579 0 3.920267 0 0 -0.08802 0 3.929484 0 0 -0.054256 -0.09544 0 3.914098 0 +C C49 1 0.26940327 0.37299573 0.78681207 1 0 -0.03308 0 3.676869 0 0 -0.092581 0 3.920068 0 0 -0.088004 0 3.929257 0 0 -0.054208 -0.095442 0 3.913899 0 +C C50 1 0.26941140 0.12700271 0.28681597 1 0 -0.033172 0 3.677007 0 0 -0.092647 0 3.920186 0 0 -0.088067 0 3.929366 0 0 -0.05416 -0.095507 0 3.914014 0 +C C51 1 0.73059462 0.62699895 0.21318325 1 0 -0.033011 0 3.6768 0 0 -0.092688 0 3.920227 0 0 -0.088114 0 3.92942 0 0 -0.054185 -0.095549 0 3.914056 0 +C C52 1 0.10389834 0.61655827 0.62130432 1 0 -0.052632 0 3.756314 0 0 -0.072298 0 4.012785 0 0 -0.071327 0 4.031718 0 0 -0.089601 -0.072846 0 4.000054 0 +C C53 1 0.89609764 0.11655639 0.87869657 1 0 -0.052628 0 3.756078 0 0 -0.072273 0 4.012531 0 0 -0.071301 0 4.031461 0 0 -0.089545 -0.072824 0 3.9998 0 +C C54 1 0.89608972 0.38344592 0.37869680 1 0 -0.052608 0 3.756041 0 0 -0.07223 0 4.012503 0 0 -0.071263 0 4.031439 0 0 -0.089524 -0.072782 0 3.999762 0 +C C55 1 0.10389794 0.88344487 0.12130689 1 0 -0.052671 0 3.756157 0 0 -0.07232 0 4.012621 0 0 -0.07135 0 4.031557 0 0 -0.089579 -0.072862 0 3.999878 0 +C C56 1 0.06777099 0.71799142 0.50407026 1 0 -0.116637 0 3.719086 0 0 -0.135555 0 3.964939 0 0 -0.135618 0 3.984462 0 0 -0.087869 -0.135619 0 3.952142 0 +C C57 1 0.93222358 0.21798981 0.99593022 1 0 -0.116706 0 3.719137 0 0 -0.135658 0 3.965033 0 0 -0.135722 0 3.984561 0 0 -0.087916 -0.135723 0 3.952236 0 +C C58 1 0.93221458 0.28201496 0.49593027 1 0 -0.11655 0 3.71905 0 0 -0.135575 0 3.964964 0 0 -0.135637 0 3.984482 0 0 -0.087825 -0.135649 0 3.95217 0 +C C59 1 0.06777692 0.78201365 0.00407093 1 0 -0.116585 0 3.719085 0 0 -0.135594 0 3.965023 0 0 -0.135645 0 3.984511 0 0 -0.087849 -0.135666 0 3.952232 0 +C C60 1 0.26219508 0.78738503 0.54393600 1 0 0.117925 0 3.813024 0 0 0.11575 0 4.063579 0 0 0.113597 0 4.086736 0 0 0.092523 0.116984 0 4.048382 0 +C C61 1 0.73780600 0.28738794 0.95606460 1 0 0.118031 0 3.812857 0 0 0.115897 0 4.063413 0 0 0.113747 0 4.086571 0 0 0.092642 0.11713 0 4.048219 0 +C C62 1 0.73779550 0.21261623 0.45606629 1 0 0.11785 0 3.812946 0 0 0.115706 0 4.063503 0 0 0.113554 0 4.086665 0 0 0.09253 0.116943 0 4.048305 0 +C C63 1 0.26219696 0.71261478 0.04393538 1 0 0.11782 0 3.81298 0 0 0.115678 0 4.063525 0 0 0.113524 0 4.086687 0 0 0.092522 0.116914 0 4.048329 0 +C C64 1 0.99110530 0.63294726 0.54406018 1 0 -0.08314 0 3.776603 0 0 -0.098834 0 4.030726 0 0 -0.10199 0 4.051526 0 0 -0.09574 -0.096783 0 4.016778 0 +C C65 1 0.00889545 0.13294521 0.95594191 1 0 -0.083133 0 3.77656 0 0 -0.098821 0 4.030664 0 0 -0.101981 0 4.051468 0 0 -0.095732 -0.096771 0 4.016717 0 +C C66 1 0.00887535 0.36706059 0.45594326 1 0 -0.083117 0 3.776472 0 0 -0.098836 0 4.030613 0 0 -0.101992 0 4.051416 0 0 -0.095791 -0.096783 0 4.016659 0 +C C67 1 0.99112248 0.86705605 0.04406043 1 0 -0.083104 0 3.776686 0 0 -0.098787 0 4.0308 0 0 -0.10194 0 4.051609 0 0 -0.095738 -0.096734 0 4.016846 0 +C C68 1 0.51487536 0.91607039 0.77494419 1 0 -0.04039 0 3.759827 0 0 -0.044517 0 4.007854 0 0 -0.047494 0 4.029897 0 0 -0.101856 -0.042545 0 3.993004 0 +C C69 1 0.48513611 0.41606642 0.72504327 1 0 -0.04021 0 3.76002 0 0 -0.044485 0 4.008071 0 0 -0.047433 0 4.030126 0 0 -0.101914 -0.042511 0 3.993219 0 +C C70 1 0.48514988 0.08393013 0.22505060 1 0 -0.040227 0 3.760004 0 0 -0.044534 0 4.008065 0 0 -0.047465 0 4.030126 0 0 -0.101892 -0.042566 0 3.993216 0 +C C71 1 0.51485425 0.58392680 0.27494855 1 0 -0.040388 0 3.760182 0 0 -0.044575 0 4.008222 0 0 -0.047533 0 4.030278 0 0 -0.101943 -0.042607 0 3.993368 0 +C C72 1 0.46124097 0.87249114 0.84306515 1 0 -0.255947 0 3.624161 0 0 -0.293038 0 3.852942 0 0 -0.297775 0 3.870842 0 0 -0.178473 -0.289646 0 3.840797 0 +C C73 1 0.53878128 0.37249277 0.65693389 1 0 -0.255984 0 3.624307 0 0 -0.293013 0 3.853233 0 0 -0.297744 0 3.871117 0 0 -0.178549 -0.28962 0 3.841082 0 +C C74 1 0.53876939 0.12749987 0.15693194 1 0 -0.255795 0 3.624325 0 0 -0.292881 0 3.853225 0 0 -0.29761 0 3.871095 0 0 -0.178495 -0.289492 0 3.84108 0 +C C75 1 0.46119670 0.62750044 0.34306081 1 0 -0.255698 0 3.624327 0 0 -0.292773 0 3.853234 0 0 -0.297502 0 3.871116 0 0 -0.178432 -0.289385 0 3.841083 0 +Br Br76 1 0.86135018 0.88508937 0.34378098 1 0 -0.527688 0 1.305592 0 0 -0.459812 0 1.709396 0 0 -0.475902 0 1.674681 0 0 -0.255902 -0.447888 0 1.733018 0 +Br Br77 1 0.13863000 0.38508856 0.15622270 1 0 -0.527726 0 1.305619 0 0 -0.459827 0 1.709377 0 0 -0.475934 0 1.674683 0 0 -0.255909 -0.447901 0 1.733001 0 +Br Br78 1 0.13863563 0.11491408 0.65623119 1 0 -0.527714 0 1.305611 0 0 -0.459795 0 1.709361 0 0 -0.475909 0 1.67467 0 0 -0.255898 -0.447869 0 1.733043 0 +Br Br79 1 0.86136039 0.61491416 0.84377086 1 0 -0.527729 0 1.305595 0 0 -0.459829 0 1.709369 0 0 -0.475901 0 1.674635 0 0 -0.255899 -0.447885 0 1.733033 0 +N N80 1 0.38074866 0.87717749 0.52107512 1 0 -0.208031 0 3.247356 0 0 -0.170256 0 3.584263 0 0 -0.168032 0 3.57843 0 0 -0.250371 -0.172443 0 3.588818 0 +N N81 1 0.61924619 0.37717841 0.97892446 1 0 -0.20806 0 3.247427 0 0 -0.170313 0 3.58434 0 0 -0.168095 0 3.578511 0 0 -0.250409 -0.172498 0 3.588895 0 +N N82 1 0.61923947 0.12282523 0.47892891 1 0 -0.208088 0 3.247289 0 0 -0.17031 0 3.584191 0 0 -0.168095 0 3.57837 0 0 -0.250422 -0.172508 0 3.588779 0 +N N83 1 0.38075175 0.62282358 0.02107319 1 0 -0.207956 0 3.247336 0 0 -0.170227 0 3.584283 0 0 -0.167991 0 3.578424 0 0 -0.250406 -0.172417 0 3.588858 0 +N N84 1 0.55400454 0.91560919 0.57962095 1 0 -0.056735 0 3.162407 0 0 -0.031795 0 3.495587 0 0 -0.020448 0 3.487941 0 0 -0.142049 -0.040399 0 3.501474 0 +N N85 1 0.44599970 0.41560944 0.92037755 1 0 -0.056785 0 3.162515 0 0 -0.031815 0 3.495706 0 0 -0.020445 0 3.488014 0 0 -0.142063 -0.04041 0 3.501574 0 +N N86 1 0.44598106 0.08439646 0.42038133 1 0 -0.056627 0 3.162288 0 0 -0.031703 0 3.495502 0 0 -0.020351 0 3.487846 0 0 -0.141998 -0.040294 0 3.501339 0 +N N87 1 0.55400819 0.58439328 0.07962012 1 0 -0.056806 0 3.162472 0 0 -0.031862 0 3.495692 0 0 -0.020517 0 3.488042 0 0 -0.142037 -0.040451 0 3.50153 0 +N N88 1 0.55241607 0.85184903 0.64045501 1 0 0.012273 0 3.46393 0 0 0.093659 0 3.683403 0 0 0.082363 0 3.70679 0 0 -0.130917 0.100972 0 3.667881 0 +N N89 1 0.44759651 0.35185058 0.85954339 1 0 0.012339 0 3.463905 0 0 0.093638 0 3.683391 0 0 0.08234 0 3.706774 0 0 -0.130949 0.100949 0 3.667868 0 +N N90 1 0.44758692 0.14815149 0.35954614 1 0 0.012364 0 3.464104 0 0 0.093677 0 3.683556 0 0 0.082384 0 3.706939 0 0 -0.130938 0.10099 0 3.66803 0 +N N91 1 0.55240642 0.64814995 0.14045543 1 0 0.012368 0 3.46409 0 0 0.09371 0 3.683554 0 0 0.082419 0 3.706943 0 0 -0.130943 0.101026 0 3.668026 0 diff --git a/qmof_database/relaxed_structures/qmof-9e477b5.cif b/qmof_database/relaxed_structures/qmof-9e477b5.cif new file mode 100644 index 0000000000000000000000000000000000000000..d544c18fea06870fbb7c3cf53de4ec491f3dd28d --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-9e477b5.cif @@ -0,0 +1,142 @@ +# generated using pymatgen +data_MnH8(C5N7)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.32949902 +_cell_length_b 11.60901586 +_cell_length_c 11.63197313 +_cell_angle_alpha 90.49584688 +_cell_angle_beta 92.11188007 +_cell_angle_gamma 98.74969042 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural MnH8(C5N7)2 +_chemical_formula_sum 'Mn3 H24 C30 N42' +_cell_volume 1110.81954040 +_cell_formula_units_Z 3 +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 0.50648691 0.52011296 0.85592543 1 0.972396 4.753753 2.109038 4.611 0.816996 4.652478 2.634778 4.45 0.870882 4.724239 2.573457 4.536 0.639021 0.773712 4.576589 2.681053 4.36 +Mn Mn1 1 0.49272281 0.47994286 0.14662786 1 0.967395 -4.747071 2.137142 -4.599 0.811288 -4.623371 2.670399 -4.426 0.866538 -4.714595 2.606258 -4.522 0.641693 0.765074 -4.519444 2.721097 -4.319 +Mn Mn2 1 0.99968059 0.49979160 0.49780043 1 0.96014 4.716846 2.200887 4.585 0.816687 4.597346 2.733934 4.408 0.868207 4.681879 2.669555 4.507 0.655338 0.775028 4.500553 2.783881 4.298 +H H3 1 0.13137956 0.46043632 0.89897532 1 0.071903 0.000246 0.941529 0.0 0.080702 0.000624 1.004876 0.0 0.08262 0.000471 1.003328 0.0 0.115582 0.079197 0.000775 1.006181 0.001 +H H4 1 0.86846978 0.53967598 0.10089224 1 0.072272 -0.000286 0.940864 0.0 0.081036 -0.000667 1.004258 0.0 0.082921 -0.000525 1.00274 0.0 0.115452 0.079597 -0.0008 1.005495 -0.001 +H H5 1 0.88750655 0.32049547 0.83078714 1 0.117409 -4.3e-05 0.978631 0.0 0.12425 -2e-06 1.043577 0.0 0.126589 -6.4e-05 1.044019 0.0 0.109078 0.122435 6.1e-05 1.043627 0.0 +H H6 1 0.11247689 0.67962816 0.16894113 1 0.117541 -2.1e-05 0.979282 0.0 0.12475 -2.2e-05 1.043562 0.0 0.127103 1.7e-05 1.043937 0.0 0.109415 0.122932 -5.5e-05 1.043632 0.0 +H H7 1 0.21669983 0.11000442 0.68516664 1 0.113392 0.000199 0.94971 0.0 0.120383 0.000265 1.015334 0.0 0.123064 0.000203 1.014955 0.0 0.106055 0.118467 0.000336 1.01579 0.0 +H H8 1 0.78361417 0.89016150 0.31478511 1 0.113524 -0.000202 0.949551 0.0 0.120516 -0.000249 1.015097 0.0 0.123169 -0.000195 1.014723 0.0 0.10603 0.118635 -0.000305 1.015542 0.0 +H H9 1 0.44570927 0.25896033 0.75910982 1 0.070087 0.000166 0.998077 0.0 0.07082 0.000597 1.077165 0.0 0.072214 0.000411 1.075675 0.0 0.108908 0.069774 0.000788 1.078212 0.0 +H H10 1 0.55447772 0.74123873 0.24097152 1 0.069743 0.000339 0.998508 0.0 0.07046 0.000119 1.077701 0.0 0.071874 0.000232 1.076162 0.0 0.108799 0.069436 9e-06 1.078759 0.0 +H H11 1 0.55541482 0.79445567 0.88139086 1 0.07643 0.000159 0.964964 0.0 0.079109 0.00062 1.039406 0.0 0.080652 0.000443 1.037604 0.0 0.113603 0.077863 0.000804 1.040894 0.001 +H H12 1 0.44459152 0.20548805 0.11873941 1 0.075952 -2.5e-05 0.965353 0.0 0.07884 -0.000326 1.039624 0.0 0.080359 -0.000187 1.037841 0.0 0.113695 0.077632 -0.00046 1.041095 0.0 +H H13 1 0.77629103 0.96502899 0.89535786 1 0.125291 0.000192 0.93868 0.0 0.134088 0.000219 0.997418 0.0 0.137103 0.000173 0.996628 0.0 0.112348 0.131979 0.000267 0.998061 0.0 +H H14 1 0.22374108 0.03495501 0.10451553 1 0.125508 -0.000191 0.939233 0.0 0.134395 -0.000224 0.997748 0.0 0.137419 -0.000175 0.996931 0.0 0.112567 0.132247 -0.000272 0.998439 0.0 +H H15 1 0.12066433 0.72492635 0.85612398 1 0.120498 2.9e-05 0.963005 0.0 0.127623 5e-05 1.02588 0.0 0.129752 -1.6e-05 1.0269 0.0 0.110285 0.125975 0.000119 1.025487 0.0 +H H16 1 0.87935548 0.27499244 0.14353355 1 0.11982 -0.000114 0.963935 0.0 0.127137 -7.3e-05 1.02656 0.0 0.129261 -5.1e-05 1.027507 0.0 0.110137 0.125507 -9.2e-05 1.026212 0.0 +H H17 1 0.88528116 0.56446718 0.84328823 1 0.074612 8.5e-05 0.949631 0.0 0.081178 0.000605 1.018559 0.0 0.083146 0.000374 1.016608 0.0 0.115974 0.07968 0.000837 1.02005 0.001 +H H18 1 0.11455489 0.43546739 0.15644487 1 0.074351 -0.000311 0.948827 0.0 0.081104 -0.00074 1.017548 0.0 0.082988 -0.000619 1.015706 0.0 0.116032 0.079687 -0.000846 1.018943 0.0 +H H19 1 0.95344837 0.23789978 0.44447423 1 0.072069 1e-06 0.981187 0.0 0.072966 0.000443 1.060156 0.0 0.075103 0.000261 1.056902 0.0 0.111111 0.071376 0.000624 1.062559 0.0 +H H20 1 0.04665965 0.76185148 0.55529216 1 0.072135 0.000191 0.980315 0.0 0.073083 0.000669 1.059139 0.0 0.075172 0.000443 1.055969 0.0 0.111193 0.071531 0.000912 1.061508 0.0 +H H21 1 0.11265194 0.07964114 0.39345394 1 0.121055 0.000217 0.95827 0.0 0.123554 0.000225 1.029248 0.0 0.127831 0.000172 1.027458 0.0 0.107519 0.120584 0.000286 1.030582 0.0 +H H22 1 0.88755667 0.92003996 0.60674926 1 0.120462 0.000215 0.958925 0.0 0.123229 0.000246 1.029649 0.0 0.127513 0.000187 1.027863 0.0 0.107413 0.120245 0.000315 1.030983 0.0 +H H23 1 0.54863216 0.31703942 0.49309865 1 0.116425 6.1e-05 0.987977 0.0 0.119431 0.000198 1.059712 0.0 0.122134 5.4e-05 1.059872 0.0 0.10825 0.117382 0.00035 1.059924 0.0 +H H24 1 0.45140261 0.68278549 0.50733292 1 0.116215 -0.00023 0.986603 0.0 0.119351 -0.000298 1.058317 0.0 0.121935 -0.000393 1.058589 0.0 0.108255 0.117378 -0.000195 1.058492 0.0 +H H25 1 0.37062477 0.46300076 0.54351665 1 0.076248 -0.000201 0.945163 0.0 0.084107 0.000114 1.011381 0.0 0.085445 -1.6e-05 1.010739 0.0 0.120256 0.08307 0.000251 1.011968 0.0 +H H26 1 0.62919957 0.53687338 0.45657837 1 0.07552 0.00025 0.94675 0.0 0.083626 0.000706 1.012809 0.0 0.084902 0.000565 1.012223 0.0 0.120265 0.082658 0.000841 1.013363 0.001 +C C27 1 0.14460388 0.38206577 0.84994819 1 0.151676 0.001612 3.718181 0.002 0.123632 0.003544 3.972981 0.003 0.13239 0.002918 3.991005 0.003 0.048754 0.117662 0.00432 3.960909 0.003 +C C28 1 0.85536955 0.61808219 0.14989612 1 0.150684 -0.002193 3.718724 -0.002 0.122477 -0.004116 3.973802 -0.003 0.131256 -0.003586 3.99191 -0.003 0.048501 0.116445 -0.004755 3.961558 -0.003 +C C29 1 0.00921919 0.30453470 0.81181968 1 -0.206226 -0.00076 3.701991 0.0 -0.227962 -0.000507 3.955236 0.0 -0.238023 -0.000903 3.975779 -0.001 -0.093861 -0.221653 -0.000183 3.942059 0.0 +C C30 1 0.99081601 0.69558274 0.18797857 1 -0.207225 0.000363 3.703431 0.001 -0.22903 -3.7e-05 3.956651 0.0 -0.23907 0.000306 3.977176 0.001 -0.094172 -0.222733 -0.000242 3.943502 0.0 +C C31 1 0.03379547 0.20530899 0.74955041 1 0.252517 0.001403 3.828502 0.001 0.248345 0.002647 4.093734 0.002 0.261298 0.002241 4.110316 0.002 0.115385 0.23964 0.003352 4.082522 0.003 +C C32 1 0.96638866 0.79479608 0.25031158 1 0.253189 -0.001881 3.828503 -0.002 0.249057 -0.003087 4.093677 -0.002 0.262007 -0.002781 4.110231 -0.002 0.11573 0.240367 -0.003677 4.082487 -0.003 +C C33 1 0.19333721 0.18664923 0.73243119 1 -0.200525 -0.000637 3.72539 0.0 -0.223625 -0.000339 3.982455 0.0 -0.232793 -0.000786 4.003648 0.0 -0.093655 -0.217739 0.000108 3.968411 0.0 +C C34 1 0.80688991 0.81353250 0.26747129 1 -0.201196 0.000743 3.724317 0.001 -0.224437 0.000502 3.981583 0.0 -0.233529 0.000905 4.002732 0.001 -0.093877 -0.218634 0.000184 3.9676 0.0 +C C35 1 0.32053070 0.26966893 0.77323204 1 0.135982 0.002263 3.71828 0.002 0.108185 0.004171 3.971245 0.004 0.115716 0.003538 3.991178 0.003 0.041235 0.103154 0.004928 3.957706 0.004 +C C36 1 0.67963165 0.73053980 0.22676453 1 0.136547 -0.002039 3.717614 -0.002 0.108711 -0.00358 3.970414 -0.003 0.116231 -0.003073 3.990377 -0.003 0.041418 0.103636 -0.004191 3.956838 -0.004 +C C37 1 0.68211642 0.78201187 0.87758848 1 0.146874 0.002578 3.697514 0.003 0.117599 0.004599 3.951334 0.004 0.125472 0.003999 3.970522 0.003 0.048251 0.112346 0.00532 3.938171 0.004 +C C38 1 0.31788680 0.21793448 0.12251853 1 0.147035 -0.002394 3.697552 -0.002 0.117418 -0.004248 3.951482 -0.004 0.125322 -0.003761 3.970738 -0.003 0.048172 0.11207 -0.004754 3.93822 -0.004 +C C39 1 0.80495330 0.87723123 0.88525686 1 -0.196566 -0.000931 3.698134 -0.001 -0.221431 -0.000615 3.956931 0.0 -0.229537 -0.001086 3.975691 -0.001 -0.089265 -0.21619 -0.000247 3.94437 0.0 +C C40 1 0.19506235 0.12272481 0.11471902 1 -0.196271 0.000845 3.698684 0.001 -0.221114 0.000646 3.957789 0.0 -0.229156 0.001086 3.976467 0.001 -0.089122 -0.215918 0.000313 3.945376 0.0 +C C41 1 0.96664217 0.85826681 0.87791855 1 0.24953 0.002014 3.836366 0.002 0.247228 0.003188 4.099031 0.003 0.259959 0.002908 4.115936 0.003 0.117161 0.238764 0.003666 4.087411 0.003 +C C42 1 0.03336296 0.14164655 0.12200335 1 0.250487 -0.001846 3.836362 -0.002 0.247502 -0.00296 4.099836 -0.003 0.260235 -0.002768 4.116719 -0.002 0.117526 0.238963 -0.003269 4.088346 -0.003 +C C43 1 0.99733399 0.74382267 0.86271596 1 -0.213687 -0.001198 3.716855 -0.001 -0.233566 -0.000853 3.967747 -0.001 -0.244408 -0.001344 3.990136 -0.001 -0.09435 -0.226653 -0.000443 3.9531 0.0 +C C44 1 0.00266518 0.25609774 0.13712935 1 -0.213652 0.000817 3.719246 0.001 -0.233525 0.0006 3.97043 0.001 -0.244328 0.000966 3.992874 0.001 -0.094401 -0.226626 0.000354 3.955749 0.0 +C C45 1 0.86614685 0.65436151 0.85649184 1 0.149574 0.002639 3.718402 0.003 0.11899 0.004678 3.974833 0.004 0.127628 0.004053 3.993084 0.004 0.050432 0.11319 0.005408 3.962414 0.005 +C C46 1 0.13376204 0.34557374 0.14342274 1 0.149537 -0.002654 3.718985 -0.003 0.119105 -0.004521 3.975076 -0.004 0.127741 -0.004082 3.993485 -0.003 0.050645 0.113274 -0.00495 3.962455 -0.004 +C C47 1 0.08535729 0.25180279 0.45418225 1 0.145368 0.003333 3.719438 0.003 0.1145 0.00516 3.974847 0.004 0.122938 0.004517 3.992999 0.004 0.047687 0.108811 0.006014 3.962473 0.005 +C C48 1 0.91474327 0.74792924 0.54565942 1 0.14553 0.0032 3.718114 0.003 0.114798 0.00521 3.973506 0.004 0.123285 0.004473 3.991651 0.004 0.047686 0.109026 0.006153 3.961122 0.005 +C C49 1 0.17326028 0.16413679 0.42565681 1 -0.197366 -0.001782 3.694811 -0.001 -0.214202 -0.001257 3.944028 -0.001 -0.223241 -0.001746 3.962907 -0.001 -0.08865 -0.208366 -0.000921 3.931501 -0.001 +C C50 1 0.82690413 0.83560374 0.57440919 1 -0.196331 -0.00144 3.69365 -0.001 -0.213359 -0.000957 3.94272 -0.001 -0.222413 -0.001433 3.96161 -0.001 -0.088245 -0.207475 -0.000567 3.930171 0.0 +C C51 1 0.34298640 0.18758048 0.43748776 1 0.247749 0.002856 3.834534 0.003 0.245571 0.004174 4.092673 0.003 0.257412 0.003751 4.111289 0.003 0.115074 0.237597 0.004988 4.080109 0.004 +C C52 1 0.65716723 0.81226548 0.56266067 1 0.248631 0.002273 3.833972 0.002 0.246256 0.003516 4.092377 0.003 0.258095 0.003082 4.111019 0.003 0.115929 0.238285 0.004286 4.07978 0.004 +C C53 1 0.41711121 0.29632494 0.48109424 1 -0.209168 -0.001162 3.711327 -0.001 -0.229257 -0.000369 3.966746 -0.001 -0.239455 -0.000919 3.987984 -0.001 -0.093485 -0.222858 4.3e-05 3.953116 -0.001 +C C54 1 0.58292908 0.70352367 0.51911504 1 -0.208585 -0.001341 3.710735 -0.001 -0.228715 -0.00077 3.966336 -0.001 -0.238817 -0.001349 3.9876 -0.001 -0.093531 -0.222343 -0.00025 3.952651 0.0 +C C55 1 0.31796301 0.37760418 0.50842484 1 0.150313 0.003387 3.703208 0.003 0.120618 0.005179 3.957457 0.005 0.128733 0.004583 3.97669 0.004 0.051583 0.115028 0.005939 3.944545 0.005 +C C56 1 0.68198666 0.62226210 0.49157777 1 0.150188 0.002998 3.703802 0.003 0.120534 0.004911 3.957915 0.004 0.128642 0.004272 3.977242 0.004 0.051604 0.114946 0.005667 3.944896 0.005 +N N57 1 0.61562193 0.42137263 0.99549500 1 -0.601019 -0.000102 2.803602 0.001 -0.565083 0.000256 3.133247 0.002 -0.594169 -2e-06 3.135956 0.001 -0.303933 -0.542037 0.00061 3.130924 0.002 +N N58 1 0.38332361 0.57872986 0.00556065 1 -0.600702 0.000111 2.802652 -0.002 -0.564645 0.000447 3.131989 -0.002 -0.5939 -6e-06 3.135012 -0.002 -0.304002 -0.541163 0.000954 3.128888 -0.002 +N N59 1 0.64668755 0.32494061 0.97627594 1 0.39825 3.7e-05 4.211837 0.0 0.434834 0.000644 4.495866 0.0 0.451859 0.000545 4.525998 0.0 0.08713 0.422675 0.0007 4.474274 0.0 +N N60 1 0.35286105 0.67536120 0.02459879 1 0.396989 0.000311 4.210747 0.0 0.433426 0.000584 4.495104 0.001 0.450439 0.000353 4.525339 0.0 0.086308 0.42128 0.000939 4.473264 0.001 +N N61 1 0.67791205 0.23213209 0.95641870 1 -0.40275 -0.000793 2.40645 -0.001 -0.419987 -0.000498 2.650112 -0.001 -0.42714 -0.000559 2.660184 -0.001 -0.20994 -0.414129 -0.000452 2.642966 -0.001 +N N62 1 0.32218069 0.76832099 0.04445630 1 -0.401792 0.004126 2.405098 0.004 -0.418763 0.003641 2.648786 0.003 -0.426049 0.003362 2.658922 0.003 -0.208696 -0.412576 0.004496 2.641477 0.004 +N N63 1 0.37485697 0.62411398 0.74070503 1 -0.508988 0.04112 2.629583 0.025 -0.50308 0.052476 2.936936 0.028 -0.522903 0.043228 2.943222 0.02 -0.264362 -0.487477 0.061726 2.932253 0.035 +N N64 1 0.62372347 0.37756864 0.26011718 1 -0.499098 0.048447 2.639405 0.063 -0.494223 0.036994 2.95023 0.054 -0.513963 0.04391 2.955706 0.061 -0.26228 -0.478121 0.032948 2.946191 0.05 +N N65 1 0.24117132 0.59509345 0.70079787 1 0.392921 0.013121 4.233432 0.016 0.430264 0.026519 4.514517 0.03 0.44732 0.021113 4.546188 0.025 0.087469 0.418234 0.031673 4.491649 0.034 +N N66 1 0.75807383 0.40560501 0.29925309 1 0.390566 0.00034 4.218923 0.001 0.428318 -0.000194 4.499265 0.0 0.445378 0.000282 4.531176 0.001 0.087132 0.416049 -0.0008 4.475769 0.0 +N N67 1 0.10676372 0.56687603 0.66365243 1 -0.47484 0.049003 2.669848 0.033 -0.463261 0.057959 2.970679 0.034 -0.481392 0.048929 2.977403 0.026 -0.240043 -0.448973 0.067416 2.965897 0.042 +N N68 1 0.89317581 0.43325238 0.33558305 1 -0.473495 -0.048694 2.687701 -0.065 -0.462767 -0.036541 2.993047 -0.054 -0.480928 -0.043835 2.998813 -0.061 -0.244275 -0.448436 -0.031844 2.989183 -0.049 +N N69 1 0.64364603 0.43509202 0.73349822 1 -0.482545 0.058801 2.692552 0.041 -0.463206 0.064448 2.99692 0.038 -0.482047 0.057432 3.002267 0.033 -0.237417 -0.448236 0.072015 2.992967 0.044 +N N70 1 0.35866326 0.56518752 0.26636110 1 -0.480844 0.034712 2.712271 0.051 -0.461756 0.028293 3.022285 0.047 -0.480549 0.033664 3.026457 0.052 -0.240952 -0.446869 0.025452 3.019911 0.044 +N N71 1 0.72592249 0.41325864 0.65846771 1 0.402068 0.011592 4.244566 0.014 0.437822 0.023129 4.524068 0.026 0.45499 0.018605 4.555447 0.022 0.0928 0.425748 0.027352 4.501437 0.03 +N N72 1 0.27482325 0.58618473 0.34086177 1 0.400327 0.003746 4.234617 0.004 0.434981 0.006166 4.515263 0.006 0.452112 0.004691 4.546861 0.004 0.091664 0.422759 0.007606 4.492346 0.008 +N N73 1 0.80586825 0.38711046 0.58277542 1 -0.509249 0.027495 2.646537 0.012 -0.499179 0.042636 2.950545 0.02 -0.518678 0.033284 2.956756 0.012 -0.261163 -0.483731 0.05174 2.945936 0.028 +N N74 1 0.19329968 0.61157085 0.41599794 1 -0.502462 -0.032969 2.656176 -0.049 -0.493088 -0.026239 2.963355 -0.045 -0.512093 -0.033309 2.968889 -0.051 -0.2605 -0.478217 -0.021729 2.959487 -0.04 +N N75 1 0.29866074 0.36765889 0.82993351 1 -0.335871 0.026028 3.218777 0.016 -0.269104 0.030014 3.486881 0.016 -0.290126 0.027045 3.504672 0.014 -0.321696 -0.25389 0.032808 3.47446 0.019 +N N76 1 0.70140106 0.63252899 0.17006812 1 -0.335091 -0.026116 3.219052 -0.015 -0.268025 -0.029924 3.486785 -0.016 -0.289303 -0.027164 3.504718 -0.014 -0.321132 -0.252199 -0.032205 3.474083 -0.018 +N N77 1 0.90872775 0.12197030 0.70184384 1 -0.256039 -0.000116 3.000923 0.0 -0.243147 0.000181 3.282291 0.0 -0.262219 -1.2e-05 3.296285 0.0 -0.147643 -0.230048 0.000356 3.27263 0.0 +N N78 1 0.09150451 0.87805626 0.29803833 1 -0.256316 9.9e-05 3.001282 0.0 -0.243565 -0.000112 3.282732 0.0 -0.26263 1e-05 3.296719 0.0 -0.148114 -0.230494 -0.000199 3.273077 0.0 +N N79 1 0.76608775 0.13990305 0.70081500 1 0.347854 -7.3e-05 3.981099 0.0 0.375254 0.000264 4.2893 0.0 0.388524 3.5e-05 4.309337 0.0 0.148391 0.365948 0.000616 4.276122 0.0 +N N80 1 0.23409176 0.86002577 0.29924976 1 0.347762 -0.00025 3.980782 0.0 0.375304 -0.000531 4.288879 0.0 0.388568 -0.00041 4.308948 0.0 0.148799 0.366015 -0.000705 4.275678 0.0 +N N81 1 0.62900280 0.14065032 0.69078445 1 -0.169009 0.000698 2.416834 0.001 -0.179313 0.001334 2.657785 0.001 -0.176468 0.001105 2.664549 0.001 -0.05769 -0.181342 0.001862 2.653743 0.002 +N N82 1 0.37112893 0.85914240 0.30945577 1 -0.169156 -0.000889 2.417706 -0.001 -0.179594 -0.001523 2.658855 -0.001 -0.176764 -0.001337 2.665621 -0.001 -0.05801 -0.181616 -0.001961 2.654804 -0.002 +N N83 1 0.71053119 0.67142498 0.86404811 1 -0.330184 0.02697 3.233176 0.015 -0.260971 0.03059 3.504862 0.014 -0.28227 0.027539 3.522253 0.012 -0.321279 -0.24535 0.033256 3.492425 0.017 +N N84 1 0.28939713 0.32850224 0.13608180 1 -0.329374 -0.026975 3.234584 -0.015 -0.259798 -0.02999 3.506411 -0.014 -0.281394 -0.027276 3.523703 -0.012 -0.321021 -0.243613 -0.032088 3.494166 -0.016 +N N85 1 0.08692700 0.95670548 0.88508174 1 -0.244566 -0.000134 3.020273 0.0 -0.233476 0.000152 3.300216 0.0 -0.252477 -4e-05 3.315952 0.0 -0.14523 -0.220361 0.000317 3.289216 0.0 +N N86 1 0.91308977 0.04323924 0.11487257 1 -0.244224 0.000118 3.020571 0.0 -0.232767 -0.000138 3.300555 0.0 -0.251745 3e-05 3.31629 0.0 -0.144897 -0.219699 -0.00031 3.289619 0.0 +N N87 1 0.23126264 0.94866815 0.87100637 1 0.339365 0.000152 3.983931 0.0 0.36983 0.000421 4.286429 0.0 0.382836 0.000237 4.307622 0.0 0.146709 0.360808 0.000672 4.272281 0.001 +N N88 1 0.76876263 0.05125478 0.12893847 1 0.339149 -0.000118 3.98346 0.0 0.369539 -0.000325 4.285904 0.0 0.382545 -0.000177 4.307099 0.0 0.146432 0.360526 -0.00051 4.271777 0.0 +N N89 1 0.36866489 0.95921310 0.85906312 1 -0.168336 0.000903 2.36913 0.001 -0.177483 0.001463 2.594326 0.001 -0.175928 0.001355 2.601851 0.001 -0.055823 -0.178495 0.001757 2.589631 0.001 +N N90 1 0.63137344 0.04079260 0.14091982 1 -0.168218 -0.000781 2.368492 -0.001 -0.177367 -0.001288 2.593614 -0.001 -0.175803 -0.001202 2.601132 -0.001 -0.055872 -0.178444 -0.001474 2.588956 -0.001 +N N91 1 0.15496887 0.35763059 0.49389817 1 -0.331985 0.02629 3.24686 0.014 -0.263055 0.029892 3.514859 0.015 -0.284112 0.026913 3.532519 0.012 -0.32228 -0.247431 0.032343 3.502312 0.017 +N N92 1 0.84501381 0.64220454 0.50576193 1 -0.332107 0.026561 3.246171 0.015 -0.263619 0.030087 3.514802 0.015 -0.284648 0.027193 3.53234 0.012 -0.322471 -0.24805 0.032468 3.502437 0.017 +N N93 1 0.42807634 0.09810483 0.40469718 1 -0.248958 -0.000244 3.038004 0.0 -0.23896 0.000102 3.321551 0.0 -0.260029 -0.0001 3.33919 0.0 -0.146415 -0.224581 0.000271 3.309374 0.0 +N N94 1 0.57213908 0.90178906 0.59541025 1 -0.249036 -0.00029 3.038963 0.0 -0.238881 3.1e-05 3.322334 0.0 -0.260003 -0.000188 3.340091 0.0 -0.14658 -0.224513 0.000246 3.31016 0.0 +N N95 1 0.57770330 0.11200294 0.40640041 1 0.351273 0.000172 3.997407 0.0 0.376705 0.000546 4.308433 0.0 0.390149 0.000305 4.329557 0.0 0.149653 0.367349 0.000976 4.29441 0.001 +N N96 1 0.42250355 0.88794769 0.59362053 1 0.350828 -1.7e-05 3.999615 0.0 0.376205 0.000328 4.310803 0.0 0.389671 6.5e-05 4.33192 0.0 0.149744 0.366821 0.000797 4.296804 0.001 +N N97 1 0.71412064 0.10795175 0.40207770 1 -0.187237 0.00125 2.378428 0.001 -0.187849 0.00195 2.601051 0.002 -0.185257 0.00169 2.607681 0.002 -0.064511 -0.189826 0.002674 2.597221 0.002 +N N98 1 0.28608486 0.89203476 0.59775787 1 -0.186868 0.001039 2.379527 0.001 -0.187482 0.001686 2.602186 0.002 -0.184895 0.001421 2.60881 0.001 -0.064438 -0.189392 0.002391 2.59832 0.002 diff --git a/qmof_database/relaxed_structures/qmof-a517cdf.cif b/qmof_database/relaxed_structures/qmof-a517cdf.cif new file mode 100644 index 0000000000000000000000000000000000000000..4f5f58a0bcb47254c72670ae9a526ff799e988d7 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-a517cdf.cif @@ -0,0 +1,217 @@ +# generated using pymatgen +data_ZnH8(C5N2)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 15.02117588 +_cell_length_b 14.49188905 +_cell_length_c 21.34457440 +_cell_angle_alpha 90.14837467 +_cell_angle_beta 89.94665496 +_cell_angle_gamma 89.92760710 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH8(C5N2)2 +_chemical_formula_sum 'Zn8 H64 C80 N32' +_cell_volume 4646.37693711 +_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 +Zn Zn0 1 0.47645674 0.33655358 0.01568013 1 1.186887 0 0.737509 0.612631 0 2.420194 0 +Zn Zn1 1 0.62978178 0.49551308 0.00322958 1 1.183013 0 0.743429 0.600401 0 2.493224 0 +Zn Zn2 1 0.47960319 0.65739327 0.00229979 1 1.186288 0 0.74128 0.604829 0 2.465548 0 +Zn Zn3 1 0.32217865 0.50004557 0.00944478 1 1.189261 0 0.738153 0.614607 0 2.414041 0 +Zn Zn4 1 0.00082656 0.85089604 0.49911441 1 1.187753 0 0.741075 0.607292 0 2.458046 0 +Zn Zn5 1 0.15314010 0.01327870 0.50885321 1 1.187344 0 0.738028 0.612577 0 2.421336 0 +Zn Zn6 1 0.99529021 0.17298398 0.51435640 1 1.189101 0 0.738449 0.613079 0 2.42274 0 +Zn Zn7 1 0.84659960 0.00892904 0.50304132 1 1.185799 0 0.742977 0.600036 0 2.489165 0 +H H8 1 0.47641130 0.70754331 0.15179492 1 0.094028 0 0.114908 0.099708 0 1.015295 0 +H H9 1 0.67790984 0.10743106 0.57455374 1 0.090392 0 0.116746 0.102311 0 0.998315 0 +H H10 1 0.00031103 0.79343349 0.64739822 1 0.092812 0 0.114469 0.098552 0 1.015501 0 +H H11 1 0.30965115 0.89295808 0.58311939 1 0.075052 0 0.116087 0.10119 0 0.999375 0 +H H12 1 0.98991554 0.82873204 0.34991140 1 0.093066 0 0.113436 0.096844 0 1.022747 0 +H H13 1 0.68709356 0.90042383 0.42575110 1 0.075784 0 0.116819 0.103547 0 0.996744 0 +H H14 1 0.00597751 0.23004167 0.36488490 1 0.100601 0 0.114763 0.099631 0 1.015389 0 +H H15 1 0.31182034 0.13582926 0.44246255 1 0.077238 0 0.116203 0.101189 0 0.999044 0 +H H16 1 0.86759423 0.68370042 0.84202031 1 0.037106 0 0.091836 0.086185 0 1.002589 0 +H H17 1 0.44419514 0.71905023 0.74868631 1 0.032623 0 0.091919 0.088463 0 1.003711 0 +H H18 1 0.08126669 0.27809051 0.86914815 1 -0.005417 0 0.090949 0.084278 0 1.004166 0 +H H19 1 0.16560099 0.62741907 0.08062064 1 0.080755 0 0.116521 0.102189 0 0.999309 0 +H H20 1 0.52501033 0.23073244 0.75599130 1 0.026404 0 0.092821 0.090398 0 1.000523 0 +H H21 1 0.88346686 0.31578552 0.15503377 1 0.029833 0 0.091927 0.086965 0 1.002289 0 +H H22 1 0.45342641 0.29885047 0.27779177 1 0.030506 0 0.092435 0.088879 0 1.001165 0 +H H23 1 0.08461387 0.74152303 0.14844772 1 0.031767 0 0.091941 0.08683 0 1.001433 0 +H H24 1 0.53468477 0.74927743 0.25817671 1 0.033578 0 0.092945 0.090972 0 0.999279 0 +H H25 1 0.39358146 0.24018746 0.37198916 1 0.022024 0 0.091533 0.08635 0 1.003574 0 +H H26 1 0.94803410 0.27196448 0.25395259 1 0.046371 0 0.09274 0.090386 0 0.99884 0 +H H27 1 0.60119245 0.80549864 0.35243318 1 0.032118 0 0.092125 0.086514 0 1.003273 0 +H H28 1 0.02782689 0.80761190 0.24170954 1 0.060232 0 0.092311 0.088387 0 1.00304 0 +H H29 1 0.38666802 0.78782124 0.65720734 1 0.019629 0 0.091784 0.086525 0 1.002062 0 +H H30 1 0.49365577 0.31785733 0.16638473 1 0.072598 0 0.113454 0.096909 0 1.02069 0 +H H31 1 0.93306735 0.74177917 0.74836856 1 0.034867 0 0.092605 0.090333 0 1.000447 0 +H H32 1 0.58993752 0.18477102 0.65747221 1 0.040843 0 0.091717 0.087044 0 1.00223 0 +H H33 1 0.02124444 0.21867366 0.77529758 1 0.038866 0 0.09245 0.088857 0 1.002865 0 +H H34 1 0.59316459 0.18720908 0.10433770 1 0.05419 0 0.11634 0.10449 0 0.994224 0 +H H35 1 0.67277832 0.48776016 0.15319357 1 0.085174 0 0.115131 0.103913 0 1.012452 0 +H H36 1 0.37646274 0.83009976 0.07278486 1 0.063807 0 0.115978 0.104119 0 0.994151 0 +H H37 1 0.29052526 0.53044545 0.15986177 1 0.077337 0 0.114699 0.102563 0 1.010466 0 +H H38 1 0.59041947 0.81556746 0.91789204 1 0.094571 0 0.116988 0.105732 0 0.993005 0 +H H39 1 0.65005508 0.50543765 0.85247497 1 0.071369 0 0.115216 0.103148 0 1.012451 0 +H H40 1 0.36280965 0.16606412 0.94945408 1 0.083777 0 0.115926 0.103925 0 0.994708 0 +H H41 1 0.79722608 0.39194403 0.07170564 1 0.093006 0 0.117203 0.103621 0 0.997714 0 +H H42 1 0.28057623 0.47927614 0.85782456 1 0.070972 0 0.114947 0.103134 0 1.008194 0 +H H43 1 0.10856532 0.68063384 0.56854212 1 0.072079 0 0.115824 0.103502 0 0.994178 0 +H H44 1 0.18177106 0.98218856 0.65923920 1 0.077234 0 0.114605 0.102685 0 1.011891 0 +H H45 1 0.87462227 0.32162619 0.60156402 1 0.058521 0 0.116508 0.104993 0 0.994109 0 +H H46 1 0.80554024 0.01461345 0.65277745 1 0.079074 0 0.115501 0.104089 0 1.013735 0 +H H47 1 0.10586092 0.34458344 0.44698577 1 0.110618 0 0.115508 0.102755 0 0.996145 0 +H H48 1 0.19391917 0.03996167 0.35737581 1 0.075459 0 0.115368 0.104274 0 1.010568 0 +H H49 1 0.89194852 0.69092449 0.41384828 1 0.10011 0 0.116689 0.105661 0 0.994723 0 +H H50 1 0.82361742 0.99892709 0.35248355 1 0.070727 0 0.11574 0.104052 0 1.009679 0 +H H51 1 0.72627899 0.83642067 0.83058103 1 0.031836 0 0.097187 0.097095 0 1.00186 0 +H H52 1 0.46438051 0.27742726 0.86626076 1 0.087743 0 0.114407 0.100069 0 1.015811 0 +H H53 1 0.28985589 0.57990425 0.74603779 1 0.06094 0 0.098113 0.096959 0 0.995799 0 +H H54 1 0.23231634 0.13542300 0.86008571 1 0.017455 0 0.096557 0.096512 0 0.999688 0 +H H55 1 0.64106070 0.40468153 0.74683634 1 0.042621 0 0.097723 0.096143 0 0.997786 0 +H H56 1 0.73778148 0.17331275 0.18410287 1 0.054754 0 0.096254 0.09541 0 1.004119 0 +H H57 1 0.29966983 0.43883144 0.27306168 1 0.045173 0 0.097632 0.097452 0 0.995839 0 +H H58 1 0.24762116 0.86813135 0.16095589 1 0.049467 0 0.096066 0.096818 0 0.999385 0 +H H59 1 0.67121123 0.59109364 0.26055709 1 0.064049 0 0.098529 0.097265 0 0.995574 0 +H H60 1 0.23794067 0.37671570 0.35936285 1 0.034968 0 0.096247 0.095039 0 1.001177 0 +H H61 1 0.83001060 0.09919649 0.24663718 1 0.02753 0 0.09798 0.09587 0 0.997627 0 +H H62 1 0.75351237 0.66773433 0.32899287 1 0.05144 0 0.096532 0.096448 0 1.002441 0 +H H63 1 0.16325866 0.38097761 0.93993395 1 0.050745 0 0.115774 0.101055 0 1.000355 0 +H H64 1 0.18704290 0.94078023 0.24384006 1 0.048374 0 0.097625 0.096781 0 0.9974 0 +H H65 1 0.23527504 0.64540316 0.65793721 1 0.062181 0 0.096772 0.097511 0 0.999047 0 +H H66 1 0.80773877 0.90896706 0.75925046 1 0.036896 0 0.098529 0.097486 0 0.996783 0 +H H67 1 0.73190396 0.33278497 0.68294977 1 0.049831 0 0.096289 0.095078 0 1.004002 0 +H H68 1 0.17153387 0.07458159 0.77234263 1 0.029091 0 0.097763 0.096402 0 0.995667 0 +H H69 1 0.48942734 0.68550845 0.85376579 1 0.078979 0 0.11342 0.097069 0 1.025408 0 +H H70 1 0.78774854 0.59789117 0.92179871 1 0.082012 0 0.11724 0.104507 0 0.996761 0 +H H71 1 0.97878598 0.19509094 0.66482443 1 0.1025 0 0.113795 0.09804 0 1.020112 0 +C C72 1 0.63383232 0.24493827 0.08908271 1 0.448918 0 0.002564 -0.066595 0 3.995815 0 +C C73 1 0.13032086 0.03306229 0.64990636 1 0.466085 0 0.008938 -0.050682 0 3.94882 0 +C C74 1 0.83584128 0.26172090 0.58764292 1 0.426311 0 0.002214 -0.068433 0 3.99835 0 +C C75 1 0.85618241 0.96380264 0.64113550 1 0.447093 0 0.008214 -0.052652 0 3.954662 0 +C C76 1 0.14797235 0.28413415 0.45269209 1 0.391972 0 0.00191 -0.067492 0 4.00597 0 +C C77 1 0.14178898 0.98970630 0.36609149 1 0.444704 0 0.008863 -0.052093 0 3.95123 0 +C C78 1 0.85041551 0.75060331 0.42397144 1 0.377214 0 0.00212 -0.070821 0 4.002166 0 +C C79 1 0.87021472 0.05258272 0.36611131 1 0.389604 0 0.008903 -0.051541 0 3.957945 0 +C C80 1 0.52196538 0.65113449 0.14192355 1 0.377104 0 0.010826 -0.043002 0 3.935749 0 +C C81 1 0.22493340 0.66804536 0.07159682 1 0.427496 0 0.004806 -0.059113 0 3.983693 0 +C C82 1 0.44575497 0.37104060 0.15433557 1 0.402759 0 0.010896 -0.042039 0 3.936386 0 +C C83 1 0.62194396 0.53865439 0.14240052 1 0.386873 0 0.008589 -0.052471 0 3.954055 0 +C C84 1 0.73836145 0.34851703 0.07237055 1 0.41239 0 0.005168 -0.061242 0 3.988305 0 +C C85 1 0.50851882 0.33579375 0.87325419 1 0.41701 0 0.010505 -0.043761 0 3.932823 0 +C C86 1 0.22026240 0.33691984 0.94925127 1 0.418778 0 0.004894 -0.058261 0 3.981531 0 +C C87 1 0.44054837 0.63302280 0.86503917 1 0.422273 0 0.009254 -0.044801 0 3.943726 0 +C C88 1 0.73122992 0.64373647 0.92828239 1 0.346147 0 0.005108 -0.06315 0 3.988084 0 +C C89 1 0.02674439 0.14172392 0.65300944 1 0.400755 0 0.009749 -0.044772 0 3.94063 0 +C C90 1 0.73507502 0.15323537 0.57384492 1 0.391752 0 0.005434 -0.058355 0 3.9858 0 +C C91 1 0.95513185 0.85042378 0.63850844 1 0.379193 0 0.011193 -0.041519 0 3.936228 0 +C C92 1 0.25260134 0.84971869 0.57245832 1 0.397613 0 0.005678 -0.057081 0 3.979459 0 +C C93 1 0.03754055 0.88208835 0.36204576 1 0.400756 0 0.010065 -0.043453 0 3.945354 0 +C C94 1 0.33273371 0.77082759 0.06785204 1 0.402621 0 0.001684 -0.070521 0 4.006832 0 +C C95 1 0.74551833 0.85672636 0.43022524 1 0.387821 0 0.005361 -0.06127 0 3.982865 0 +C C96 1 0.96282026 0.17101372 0.37219967 1 0.413704 0 0.010909 -0.042315 0 3.932487 0 +C C97 1 0.25330469 0.17833318 0.45060137 1 0.394322 0 0.005345 -0.056426 0 3.980049 0 +C C98 1 0.72017315 0.26971133 0.10868416 1 -0.032845 0 -0.04173 0.008882 0 4.1482 0 +C C99 1 0.58510672 0.60783095 0.18107518 1 0.076761 0 -0.037632 0.009853 0 4.1219 0 +C C100 1 0.24886504 0.75553870 0.09536800 1 -0.026591 0 -0.041439 0.008482 0 4.14943 0 +C C101 1 0.38425338 0.41858219 0.19278065 1 0.061833 0 -0.038026 0.008134 0 4.117234 0 +C C102 1 0.71211907 0.72849846 0.89895344 1 0.098559 0 -0.041261 0.009853 0 4.150743 0 +C C103 1 0.56548297 0.38089374 0.83046458 1 0.026829 0 -0.037931 0.009931 0 4.118006 0 +C C104 1 0.23993159 0.24818804 0.92561799 1 0.03006 0 -0.041719 0.009534 0 4.143593 0 +C C105 1 0.34207392 0.47950333 0.15074863 1 0.405602 0 0.008958 -0.05088 0 3.951792 0 +C C106 1 0.37572145 0.59093050 0.82664636 1 0.023783 0 -0.037103 0.00981 0 4.117912 0 +C C107 1 0.23096693 0.76123844 0.59534214 1 0.063915 0 -0.040628 0.007997 0 4.147309 0 +C C108 1 0.08810685 0.09479468 0.69164979 1 -0.030266 0 -0.037836 0.008453 0 4.116334 0 +C C109 1 0.75099743 0.23420713 0.60873373 1 0.036368 0 -0.042227 0.006126 0 4.149733 0 +C C110 1 0.89158472 0.89238165 0.67825249 1 0.01087 0 -0.038118 0.007946 0 4.125473 0 +C C111 1 0.23190944 0.26579233 0.42591524 1 -0.008452 0 -0.041893 0.00672 0 4.147633 0 +C C112 1 0.10061975 0.92767130 0.32410836 1 -0.000117 0 -0.037869 0.008225 0 4.11729 0 +C C113 1 0.76579734 0.77278223 0.39987080 1 0.00962 0 -0.042227 0.008604 0 4.153791 0 +C C114 1 0.90627739 0.12445666 0.32978048 1 0.006284 0 -0.038332 0.008453 0 4.121823 0 +C C115 1 0.83674997 0.74607740 0.82300644 1 -0.059083 0 -0.109577 -0.10015 0 4.083026 0 +C C116 1 0.63030718 0.75420201 0.92625613 1 0.358639 0 0.002576 -0.07022 0 4.001085 0 +C C117 1 0.38479245 0.68545256 0.72979569 1 0.028938 0 -0.110974 -0.108831 0 4.080008 0 +C C118 1 0.11733970 0.21895505 0.84963550 1 0.00416 0 -0.109712 -0.099216 0 4.082461 0 +C C119 1 0.57493503 0.27741105 0.73637021 1 -0.001028 0 -0.112555 -0.111546 0 4.084225 0 +C C120 1 0.85200982 0.25800040 0.17940113 1 -0.028248 0 -0.109453 -0.10176 0 4.07979 0 +C C121 1 0.39352516 0.33436434 0.29436301 1 0.009402 0 -0.11081 -0.106848 0 4.077517 0 +C C122 1 0.12525662 0.79682774 0.16848832 1 -0.056209 0 -0.109366 -0.102686 0 4.086117 0 +C C123 1 0.59130196 0.70929657 0.27555385 1 -0.104919 0 -0.111917 -0.111449 0 4.085121 0 +C C124 1 0.35601693 0.29734729 0.35144535 1 -0.019989 0 -0.109445 -0.103685 0 4.085953 0 +C C125 1 0.89728783 0.22557389 0.23497429 1 -0.106554 0 -0.111214 -0.110257 0 4.083125 0 +C C126 1 0.63554948 0.74777106 0.32973181 1 0.069629 0 -0.108906 -0.099478 0 4.08531 0 +C C127 1 0.60271739 0.45274587 0.86644150 1 0.412718 0 0.008448 -0.051743 0 3.957232 0 +C C128 1 0.08932315 0.83906950 0.22452368 1 -0.097474 0 -0.111254 -0.107444 0 4.076717 0 +C C129 1 0.34955321 0.72765221 0.67374211 1 -0.07826 0 -0.110186 -0.102624 0 4.087351 0 +C C130 1 0.88037116 0.78461506 0.76869373 1 -0.005506 0 -0.112293 -0.112538 0 4.085505 0 +C C131 1 0.62017115 0.24435757 0.68074927 1 -0.033524 0 -0.109784 -0.102952 0 4.079079 0 +C C132 1 0.07987889 0.18178787 0.79250886 1 -0.104283 0 -0.112406 -0.110665 0 4.080298 0 +C C133 1 0.75938127 0.77528875 0.84951549 1 -0.004228 0 -0.103735 -0.134583 0 4.047461 0 +C C134 1 0.34859919 0.61583281 0.76400370 1 -0.127062 0 -0.096223 -0.11666 0 4.024445 0 +C C135 1 0.19524836 0.19515258 0.87768752 1 0.020266 0 -0.101827 -0.132238 0 4.042744 0 +C C136 1 0.59377395 0.35645200 0.76795951 1 -0.063358 0 -0.094701 -0.115904 0 4.036335 0 +C C137 1 0.77127167 0.22876172 0.15865640 1 -0.012072 0 -0.102485 -0.132575 0 4.048056 0 +C C138 1 0.32227379 0.22791583 0.95398257 1 0.366877 0 0.002048 -0.068929 0 4.004609 0 +C C139 1 0.35816532 0.40054214 0.25675198 1 -0.104567 0 -0.0962 -0.118234 0 4.026921 0 +C C140 1 0.20636856 0.81226892 0.14235109 1 -0.000127 0 -0.102557 -0.131686 0 4.046072 0 +C C141 1 0.61688167 0.63366927 0.24237162 1 -0.017843 0 -0.096197 -0.117424 0 4.035019 0 +C C142 1 0.27647434 0.31898025 0.37816513 1 -0.020069 0 -0.102065 -0.12888 0 4.04263 0 +C C143 1 0.87775749 0.14753733 0.26723137 1 0.033938 0 -0.096047 -0.11633 0 4.039011 0 +C C144 1 0.71742725 0.72437800 0.35158663 1 -0.111807 0 -0.103014 -0.13417 0 4.050255 0 +C C145 1 0.12714459 0.90576911 0.26068843 1 -0.024636 0 -0.095462 -0.117244 0 4.022849 0 +C C146 1 0.27301924 0.70611733 0.64317349 1 -0.02177 0 -0.102762 -0.132032 0 4.04716 0 +C C147 1 0.85889121 0.86422135 0.73880479 1 -0.040439 0 -0.094697 -0.114773 0 4.035325 0 +C C148 1 0.69960721 0.27528592 0.65870912 1 -0.07764 0 -0.102395 -0.130186 0 4.04623 0 +C C149 1 0.33404450 0.52770436 0.86735851 1 0.421868 0 0.00793 -0.053188 0 3.947863 0 +C C150 1 0.11407156 0.11384879 0.75553696 1 0.002056 0 -0.095599 -0.115898 0 4.025003 0 +C C151 1 0.14979797 0.74199937 0.56512708 1 0.363894 0 0.002287 -0.067312 0 4.003622 0 +N N152 1 0.60331909 0.30415660 0.04549400 1 -0.80116 0 -0.271667 -0.183941 0 3.533076 0 +N N153 1 0.09788936 0.04445378 0.59161645 1 -0.757821 0 -0.282542 -0.182862 0 3.627947 0 +N N154 1 0.86763773 0.20209466 0.54453614 1 -0.797746 0 -0.27082 -0.182039 0 3.529359 0 +N N155 1 0.89415790 0.96230360 0.58403088 1 -0.798223 0 -0.285812 -0.182106 0 3.643582 0 +N N156 1 0.12160042 0.21380158 0.48940317 1 -0.802968 0 -0.27418 -0.183588 0 3.53527 0 +N N157 1 0.10686675 0.97973038 0.42389255 1 -0.78128 0 -0.282 -0.182013 0 3.623256 0 +N N158 1 0.87784504 0.81557797 0.46482596 1 -0.826074 0 -0.273162 -0.18015 0 3.542385 0 +N N159 1 0.90118545 0.05784918 0.42505090 1 -0.802108 0 -0.286514 -0.183996 0 3.653434 0 +N N160 1 0.52345526 0.61148022 0.08494104 1 -0.781273 0 -0.279609 -0.176331 0 3.635768 0 +N N161 1 0.28925905 0.63460317 0.03387937 1 -0.78535 0 -0.267436 -0.178536 0 3.522094 0 +N N162 1 0.43842935 0.40038711 0.09488344 1 -0.775295 0 -0.278654 -0.177907 0 3.630026 0 +N N163 1 0.58495359 0.54249832 0.08511680 1 -0.799555 0 -0.285509 -0.183258 0 3.646044 0 +N N164 1 0.66876775 0.36890056 0.03530199 1 -0.800955 0 -0.274068 -0.175552 0 3.543022 0 +N N165 1 0.51397816 0.37702646 0.92969364 1 -0.776672 0 -0.277582 -0.177025 0 3.620987 0 +N N166 1 0.28551386 0.36655786 0.98742652 1 -0.797483 0 -0.269865 -0.179855 0 3.530871 0 +N N167 1 0.43562509 0.59874040 0.92328350 1 -0.787214 0 -0.281162 -0.179593 0 3.646284 0 +N N168 1 0.66628579 0.62133461 0.96882396 1 -0.798636 0 -0.272354 -0.173393 0 3.54938 0 +N N169 1 0.03424225 0.11133164 0.59371063 1 -0.824681 0 -0.279251 -0.178182 0 3.638251 0 +N N170 1 0.80456400 0.13428464 0.53616418 1 -0.803573 0 -0.274099 -0.176395 0 3.541513 0 +N N171 1 0.95511031 0.89282062 0.58258547 1 -0.805611 0 -0.279742 -0.178409 0 3.636398 0 +N N172 1 0.18938215 0.88011184 0.53287020 1 -0.783247 0 -0.268752 -0.178582 0 3.526227 0 +N N173 1 0.04288928 0.91344131 0.42112923 1 -0.802308 0 -0.281678 -0.17976 0 3.647455 0 +N N174 1 0.35650352 0.69903442 0.03137690 1 -0.791514 0 -0.275811 -0.178864 0 3.552711 0 +N N175 1 0.81235673 0.88187618 0.46845640 1 -0.765747 0 -0.271252 -0.172919 0 3.545612 0 +N N176 1 0.95834064 0.13041636 0.42874195 1 -0.783728 0 -0.277519 -0.176427 0 3.623514 0 +N N177 1 0.18752593 0.14756302 0.48789912 1 -0.798659 0 -0.270639 -0.179973 0 3.528299 0 +N N178 1 0.37473353 0.46719722 0.09253614 1 -0.794316 0 -0.283485 -0.184757 0 3.631749 0 +N N179 1 0.60317465 0.69023942 0.96777938 1 -0.805505 0 -0.273437 -0.179478 0 3.535997 0 +N N180 1 0.57214260 0.44865576 0.92556299 1 -0.811058 0 -0.286345 -0.184179 0 3.651423 0 +N N181 1 0.34938739 0.29833594 0.99058657 1 -0.776645 0 -0.274349 -0.183086 0 3.534174 0 +N N182 1 0.37023368 0.53387858 0.92500695 1 -0.790994 0 -0.281034 -0.180704 0 3.617427 0 +N N183 1 0.12513672 0.81266930 0.52816943 1 -0.793512 0 -0.276272 -0.182615 0 3.548804 0 diff --git a/qmof_database/relaxed_structures/qmof-a5a012b.cif b/qmof_database/relaxed_structures/qmof-a5a012b.cif new file mode 100644 index 0000000000000000000000000000000000000000..7caea45d23bcd95fde5376943bc9bc2b381602a3 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-a5a012b.cif @@ -0,0 +1,88 @@ +# generated using pymatgen +data_AlH18C27(NO2)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.95535503 +_cell_length_b 15.77514855 +_cell_length_c 15.46035601 +_cell_angle_alpha 61.34764254 +_cell_angle_beta 77.63189251 +_cell_angle_gamma 79.11659614 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AlH18C27(NO2)3 +_chemical_formula_sum 'Al1 H18 C27 N3 O6' +_cell_volume 822.71129522 +_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 0.00940537 0.49469720 0.50009252 1 2.502375 0 0.42618 1.587289 0 2.581048 0 +H H1 1 0.23472321 0.76933511 0.50698327 1 0.061021 0 0.105967 0.107357 0 0.990139 0 +H H2 1 0.24642739 0.86665584 0.59561809 1 0.05851 0 0.105085 0.107429 0 1.005102 0 +H H3 1 0.37082911 0.60241666 0.86455290 1 0.084442 0 0.103481 0.106317 0 1.021371 0 +H H4 1 0.45552294 0.04784571 0.58971779 1 0.089601 0 0.103094 0.105921 0 1.014798 0 +H H5 1 0.60963308 0.22557875 0.76796381 1 0.047771 0 0.105876 0.109 0 0.983916 0 +H H6 1 0.57348027 0.04612639 0.85994496 1 0.082288 0 0.103175 0.103928 0 1.014023 0 +H H7 1 0.58686379 0.85848115 0.04744708 1 0.126396 0 0.10393 0.108411 0 1.013353 0 +H H8 1 0.40847562 0.50944351 0.23122493 1 0.089281 0 0.107519 0.112381 0 0.988475 0 +H H9 1 0.36242771 0.60233078 0.04892512 1 0.091847 0 0.104191 0.105093 0 1.016136 0 +H H10 1 0.66833143 0.44472833 0.79262262 1 0.073903 0 0.094977 0.136411 0 1.007028 0 +H H11 1 0.26578631 0.43840937 0.76584635 1 0.04753 0 0.094292 0.135073 0 1.009363 0 +H H12 1 0.28143201 0.45067550 0.87380209 1 0.020864 0 0.090605 0.123105 0 0.998273 0 +H H13 1 0.63120029 0.19686761 0.42732798 1 0.002066 0 0.090236 0.124134 0 0.997362 0 +H H14 1 0.58737680 0.31155379 0.42709530 1 0.088944 0 0.094628 0.139288 0 1.015296 0 +H H15 1 0.21436904 0.25207574 0.45383458 1 0.068012 0 0.094785 0.140564 0 1.011309 0 +H H16 1 0.94314604 0.78313878 0.23764973 1 0.052741 0 0.093467 0.138564 0 1.02232 0 +H H17 1 0.54777838 0.75482696 0.31872224 1 0.051135 0 0.095454 0.141854 0 1.005552 0 +H H18 1 0.55876050 0.86176971 0.20148296 1 0.042086 0 0.089092 0.121563 0 1.001295 0 +C C19 1 0.56586152 0.56889566 0.34774669 1 1.538028 0 0.277856 0.656168 0 4.052507 0 +C C20 1 0.38597545 0.57681407 0.57615746 1 1.576354 0 0.278241 0.658518 0 4.054283 0 +C C21 1 0.55259379 0.34478877 0.57653625 1 1.600303 0 0.28239 0.668123 0 4.043306 0 +C C22 1 0.46643749 0.93192730 0.78478693 1 1.095192 0 0.257897 0.38657 0 4.006645 0 +C C23 1 0.36434869 0.79338682 0.78738548 1 1.096947 0 0.256402 0.379522 0 4.021588 0 +C C24 1 0.45029000 0.79093608 0.92958232 1 1.078307 0 0.257309 0.383684 0 4.020945 0 +C C25 1 0.26766131 0.73342570 0.58544462 1 -0.056745 0 -0.080455 -0.088775 0 3.988835 0 +C C26 1 0.27306723 0.78760626 0.63431886 1 0.032042 0 -0.082206 -0.106245 0 3.976943 0 +C C27 1 0.32069279 0.73965413 0.73487166 1 -0.024236 0 -0.004744 0.015568 0 3.981293 0 +C C28 1 0.34513885 0.63796323 0.78567516 1 -0.030715 0 -0.081001 -0.160463 0 3.92157 0 +C C29 1 0.35211103 0.58229375 0.73740576 1 -0.040517 0 0.00133 0.158572 0 3.939908 0 +C C30 1 0.32210393 0.63171985 0.63492078 1 0.019377 0 -0.004656 -0.08534 0 3.907217 0 +C C31 1 0.49251351 0.08784608 0.62760706 1 0.06287 0 -0.078878 -0.15345 0 3.914885 0 +C C32 1 0.51842715 0.18775509 0.57405573 1 0.020903 0 -0.000836 0.149355 0 3.948935 0 +C C33 1 0.55519691 0.23670215 0.62689947 1 -0.089572 0 -0.002133 -0.077621 0 3.903011 0 +C C34 1 0.57630927 0.18597707 0.72922275 1 0.002943 0 -0.084897 -0.100249 0 4.004714 0 +C C35 1 0.55587334 0.08648625 0.78062897 1 0.009648 0 -0.083913 -0.104145 0 3.991065 0 +C C36 1 0.50718874 0.03677926 0.73009999 1 -0.097573 0 -0.008226 0.004897 0 3.996215 0 +C C37 1 0.55674499 0.78101824 0.08833747 1 -0.036937 0 -0.081004 -0.166776 0 3.910584 0 +C C38 1 0.59231217 0.73040726 0.18956324 1 0.005045 0 0.00617 0.166513 0 3.927845 0 +C C39 1 0.54352617 0.63056082 0.23997093 1 -0.045036 0 -0.006811 -0.096911 0 3.908629 0 +C C40 1 0.45622607 0.58566623 0.18920792 1 0.032762 0 -0.081047 -0.085692 0 3.993357 0 +C C41 1 0.42952884 0.63672195 0.08857964 1 -0.007642 0 -0.083218 -0.108125 0 3.985253 0 +C C42 1 0.48069461 0.73566754 0.03698737 1 -0.084697 0 -0.00051 0.02176 0 3.9752 0 +C C43 1 0.39236168 0.47320161 0.79540703 1 -0.041376 0 -0.237663 -0.409834 0 3.964384 0 +C C44 1 0.48855247 0.24009484 0.46459038 1 -0.094036 0 -0.241085 -0.421067 0 3.960196 0 +C C45 1 0.66209185 0.78530542 0.24006437 1 -0.070397 0 -0.240758 -0.419611 0 3.96399 0 +N N46 1 0.40002922 0.88882303 0.73398018 1 -1.1874 0 -0.30798 -0.411764 0 3.211445 0 +N N47 1 0.37958054 0.74190650 0.88569213 1 -1.210932 0 -0.309412 -0.412189 0 3.232485 0 +N N48 1 0.49913719 0.88566108 0.88233757 1 -1.20219 0 -0.310647 -0.414959 0 3.211561 0 +O O49 1 0.27513642 0.39202907 0.59731390 1 -1.256317 0 -0.240297 -0.599959 0 2.349679 0 +O O50 1 0.36774706 0.49984257 0.39533923 1 -1.263858 0 -0.248584 -0.626553 0 2.397775 0 +O O51 1 0.18748074 0.59496534 0.51306624 1 -1.254444 0 -0.238141 -0.591868 0 2.332029 0 +O O52 1 0.82071020 0.38259102 0.51723640 1 -1.250599 0 -0.226393 -0.580407 0 2.370149 0 +O O53 1 0.65189970 0.51386032 0.59292120 1 -1.251961 0 -0.233422 -0.602215 0 2.419585 0 +O O54 1 0.77755399 0.58582982 0.38782537 1 -1.254354 0 -0.224711 -0.578714 0 2.389082 0 diff --git a/qmof_database/relaxed_structures/qmof-a5e076e.cif b/qmof_database/relaxed_structures/qmof-a5e076e.cif new file mode 100644 index 0000000000000000000000000000000000000000..274103e3ab3ed61806cdfe36d6bb684d33361202 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-a5e076e.cif @@ -0,0 +1,164 @@ +# generated using pymatgen +data_Cd4H18C16N15ClO4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.79676687 +_cell_length_b 11.67386896 +_cell_length_c 17.05600000 +_cell_angle_alpha 90.00000000 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 94.72947484 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cd4H18C16N15ClO4 +_chemical_formula_sum 'Cd8 H36 C32 N30 Cl2 O8' +_cell_volume 1348.69306306 +_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 +Cd Cd0 1 0.61617689 0.13995557 0.42201102 1 0 1.025255 0 1.826848 0 0 0.81437 0 2.294432 0 0 0.865135 0 2.251712 0 1.245141 0 0.771137 0.778436 0 2.323603 0 +Cd Cd1 1 0.38382288 0.86004523 0.92201102 1 0 1.025254 0 1.826883 0 0 0.814364 0 2.294475 0 0 0.86513 0 2.251755 0 1.24513 0 0.771141 0.77843 0 2.323646 0 +Cd Cd2 1 0.38382288 0.86004523 0.57798839 1 0 1.02527 0 1.826826 0 0 0.814382 0 2.294416 0 0 0.865146 0 2.251696 0 1.24514 0 0.771141 0.778448 0 2.323587 0 +Cd Cd3 1 0.61617824 0.13995471 0.07798956 1 0 1.025281 0 1.826855 0 0 0.814391 0 2.294456 0 0 0.865156 0 2.251734 0 1.245104 0 0.771152 0.778457 0 2.323626 0 +Cd Cd4 1 0.63435022 0.63647268 0.25000000 1 0 1.045807 0 1.83104 0 0 0.836977 0 2.285562 0 0 0.888902 0 2.242592 0 1.250743 0 0.79087 0.8002 0 2.31476 0 +Cd Cd5 1 0.36564943 0.36352726 0.75000059 1 0 1.045824 0 1.831001 0 0 0.836998 0 2.285512 0 0 0.888924 0 2.242542 0 1.250742 0 0.79088 0.800222 0 2.314707 0 +Cd Cd6 1 0.41578561 0.33564634 0.25000000 1 0 1.03638 0 1.839843 0 0 0.83356 0 2.311919 0 0 0.886591 0 2.263914 0 1.241564 0 0.724884 0.796015 0 2.344633 0 +Cd Cd7 1 0.58421563 0.66435447 0.75000000 1 0 1.03634 0 1.839879 0 0 0.833525 0 2.311947 0 0 0.886557 0 2.263943 0 1.241567 0 0.724869 0.79598 0 2.34466 0 +H H8 1 0.16740604 0.76350248 0.25000000 1 0 0.089973 0 0.915924 0 0 0.104905 0 0.968665 0 0 0.106874 0 0.966424 0 0.089445 0 0.134528 0.103437 0 0.970337 0 +H H9 1 0.83259372 0.23649832 0.75000000 1 0 0.08999 0 0.915922 0 0 0.104921 0 0.96866 0 0 0.106891 0 0.966419 0 0.089451 0 0.134532 0.103454 0 0.970333 0 +H H10 1 0.93003174 0.59495515 0.55275270 1 0 0.064752 0 0.959295 0 0 0.082346 0 1.021163 0 0 0.082867 0 1.022669 0 0.05036 0 0.084118 0.081874 0 1.020252 0 +H H11 1 0.06996643 0.40504479 0.05275152 1 0 0.064809 0 0.959313 0 0 0.082423 0 1.021147 0 0 0.082935 0 1.022665 0 0.050372 0 0.084146 0.081959 0 1.020225 0 +H H12 1 0.06996643 0.40504479 0.44724965 1 0 0.064721 0 0.959362 0 0 0.082323 0 1.021226 0 0 0.08283 0 1.022741 0 0.050381 0 0.084094 0.081852 0 1.020314 0 +H H13 1 0.93003321 0.59495515 0.94724730 1 0 0.064756 0 0.959312 0 0 0.082354 0 1.021189 0 0 0.082869 0 1.022699 0 0.050365 0 0.084127 0.081882 0 1.020277 0 +H H14 1 0.83323628 0.45029789 0.55363274 1 0 0.058753 0 0.944275 0 0 0.07849 0 1.004255 0 0 0.07938 0 1.004109 0 0.021952 0 0.084053 0.077768 0 1.004525 0 +H H15 1 0.16676189 0.54970205 0.05363039 1 0 0.058775 0 0.944365 0 0 0.078501 0 1.004356 0 0 0.079391 0 1.00421 0 0.021521 0 0.084057 0.077778 0 1.004628 0 +H H16 1 0.16676201 0.54970291 0.44636961 1 0 0.058744 0 0.944391 0 0 0.078473 0 1.004372 0 0 0.079365 0 1.004221 0 0.021513 0 0.084046 0.077751 0 1.004642 0 +H H17 1 0.83323751 0.45029617 0.94636726 1 0 0.058752 0 0.944264 0 0 0.07851 0 1.004239 0 0 0.079397 0 1.004095 0 0.021944 0 0.084049 0.077788 0 1.004508 0 +H H18 1 0.63221568 0.58620073 0.47637664 1 0 0.107499 0 0.93816 0 0 0.124113 0 0.996695 0 0 0.125717 0 0.996992 0 0.057477 0 0.100332 0.122957 0 0.996587 0 +H H19 1 0.36778372 0.41379750 0.97637606 1 0 0.107507 0 0.938116 0 0 0.124117 0 0.996672 0 0 0.125724 0 0.99697 0 0.057493 0 0.100333 0.122962 0 0.996565 0 +H H20 1 0.36778250 0.41379922 0.52362453 1 0 0.107478 0 0.938171 0 0 0.124091 0 0.99671 0 0 0.125696 0 0.997007 0 0.057501 0 0.100322 0.122935 0 0.996601 0 +H H21 1 0.63221715 0.58620073 0.02362336 1 0 0.107528 0 0.938143 0 0 0.124135 0 0.996673 0 0 0.12574 0 0.99697 0 0.057501 0 0.100346 0.122979 0 0.996565 0 +H H22 1 0.82852738 0.60960258 0.41006508 1 0 0.090449 0 0.95205 0 0 0.103224 0 1.017082 0 0 0.105174 0 1.016745 0 0.03851 0 0.090562 0.101847 0 1.017389 0 +H H23 1 0.17147227 0.39039736 0.91006391 1 0 0.090408 0 0.952054 0 0 0.103183 0 1.01709 0 0 0.105135 0 1.016754 0 0.03849 0 0.09055 0.101808 0 1.017393 0 +H H24 1 0.17147239 0.39039822 0.58993668 1 0 0.090408 0 0.952038 0 0 0.10319 0 1.017052 0 0 0.105139 0 1.016716 0 0.038487 0 0.090556 0.101813 0 1.01736 0 +H H25 1 0.82852726 0.60960172 0.08993433 1 0 0.090446 0 0.952078 0 0 0.103218 0 1.017103 0 0 0.105168 0 1.016766 0 0.038518 0 0.09056 0.101841 0 1.01741 0 +H H26 1 0.63036323 0.31227457 0.58326747 1 0 0.087419 0 0.955266 0 0 0.094778 0 1.023652 0 0 0.097279 0 1.020149 0 0.147359 0 0.130239 0.092837 0 1.026289 0 +H H27 1 0.36963629 0.68772452 0.08326630 1 0 0.087484 0 0.955233 0 0 0.094834 0 1.023619 0 0 0.097339 0 1.020118 0 0.147326 0 0.130247 0.092892 0 1.026259 0 +H H28 1 0.36963641 0.68772538 0.41673194 1 0 0.087483 0 0.955227 0 0 0.094826 0 1.023627 0 0 0.097331 0 1.020125 0 0.147346 0 0.130245 0.092885 0 1.026267 0 +H H29 1 0.63036335 0.31227543 0.91673429 1 0 0.087472 0 0.95523 0 0 0.09482 0 1.023626 0 0 0.097325 0 1.020122 0 0.147311 0 0.130242 0.092879 0 1.026264 0 +H H30 1 0.93492250 0.28459564 0.31872244 1 0 0.070381 0 0.987016 0 0 0.080373 0 1.056931 0 0 0.081477 0 1.054794 0 0.122745 0 0.118462 0.0795 0 1.058484 0 +H H31 1 0.06507531 0.71540173 0.81872303 1 0 0.070351 0 0.987004 0 0 0.080342 0 1.05692 0 0 0.081447 0 1.054782 0 0.122784 0 0.118452 0.079472 0 1.058475 0 +H H32 1 0.06507739 0.71540602 0.68127814 1 0 0.070365 0 0.987043 0 0 0.080358 0 1.05696 0 0 0.081475 0 1.054792 0 0.118438 0 0.118464 0.079487 0 1.058513 0 +H H33 1 0.93492409 0.28459650 0.18127756 1 0 0.070355 0 0.987021 0 0 0.08035 0 1.056935 0 0 0.081452 0 1.054801 0 0.118489 0 0.118457 0.079479 0 1.05849 0 +H H34 1 0.20637726 0.07411561 0.68327509 1 0 0.082161 0 0.93733 0 0 0.094414 0 0.997382 0 0 0.096246 0 0.994775 0 0.114102 0 0.127851 0.092977 0 0.999369 0 +H H35 1 0.79362350 0.92588175 0.18327333 1 0 0.082159 0 0.937306 0 0 0.094422 0 0.997352 0 0 0.096253 0 0.994746 0 0.120682 0 0.127865 0.092984 0 0.999338 0 +H H36 1 0.79362227 0.92588347 0.31672549 1 0 0.082114 0 0.937315 0 0 0.09437 0 0.997376 0 0 0.096201 0 0.994768 0 0.114103 0 0.127847 0.092933 0 0.999362 0 +H H37 1 0.20637468 0.07411819 0.81672667 1 0 0.082142 0 0.937311 0 0 0.094406 0 0.997361 0 0 0.096237 0 0.994754 0 0.120672 0 0.127858 0.092968 0 0.999347 0 +H H38 1 0.90128674 0.42730948 0.25000000 1 0 0.076901 0 0.980668 0 0 0.088247 0 1.04684 0 0 0.089821 0 1.044552 0 0.124618 0 0.125681 0.087007 0 1.048654 0 +H H39 1 0.09871291 0.57269047 0.74999941 1 0 0.076888 0 0.980684 0 0 0.088218 0 1.046879 0 0 0.089792 0 1.044592 0 0.124615 0 0.125699 0.08698 0 1.04869 0 +H H40 1 0.12914238 0.05191626 0.48261492 1 0 0.078264 0 0.969374 0 0 0.085091 0 1.042749 0 0 0.086848 0 1.039954 0 0.124704 0 0.12509 0.083776 0 1.044775 0 +H H41 1 0.87085886 0.94808455 0.98261492 1 0 0.078227 0 0.969413 0 0 0.085096 0 1.042734 0 0 0.086853 0 1.039938 0 0.124689 0 0.1251 0.083781 0 1.044761 0 +H H42 1 0.87085873 0.94808369 0.51738333 1 0 0.078205 0 0.969452 0 0 0.085104 0 1.04274 0 0 0.086862 0 1.039942 0 0.124672 0 0.125114 0.083789 0 1.044767 0 +H H43 1 0.12914079 0.05191540 0.01738450 1 0 0.078223 0 0.969399 0 0 0.085107 0 1.042703 0 0 0.086864 0 1.039908 0 0.124644 0 0.125111 0.083791 0 1.04473 0 +C C44 1 0.14438174 0.67032999 0.25000000 1 0 0.189767 0 3.750446 0 0 0.132766 0 4.026247 0 0 0.145923 0 4.040431 0 1.012744 0 0.131404 0.124164 0 4.016237 0 +C C45 1 0.85561937 0.32966995 0.75000000 1 0 0.18971 0 3.750454 0 0 0.13271 0 4.026254 0 0 0.145867 0 4.040439 0 1.012732 0 0.131404 0.124108 0 4.016244 0 +C C46 1 0.90225903 0.51843282 0.51562676 1 0 -0.074823 0 3.685116 0 0 -0.113889 0 3.942157 0 0 -0.114151 0 3.955656 0 -0.022472 0 -0.170736 -0.113518 0 3.932797 0 +C C47 1 0.09773902 0.48156626 0.01562559 1 0 -0.074959 0 3.685306 0 0 -0.114034 0 3.942395 0 0 -0.114288 0 3.955898 0 -0.022027 0 -0.170778 -0.113669 0 3.933038 0 +C C48 1 0.09773779 0.48156798 0.48437500 1 0 -0.074827 0 3.685292 0 0 -0.113895 0 3.942326 0 0 -0.114145 0 3.955823 0 -0.049679 0 -0.170717 -0.113522 0 3.932962 0 +C C49 1 0.90226185 0.51843196 0.98437324 1 0 -0.074793 0 3.685035 0 0 -0.11391 0 3.942129 0 0 -0.114163 0 3.955627 0 -0.050136 0 -0.170732 -0.113541 0 3.932775 0 +C C50 1 0.75853350 0.54571636 0.45089939 1 0 -0.272014 0 3.673728 0 0 -0.307446 0 3.923779 0 0 -0.313625 0 3.932504 0 -0.032712 0 -0.171123 -0.303145 0 3.917682 0 +C C51 1 0.24146455 0.45428272 0.95089998 1 0 -0.27195 0 3.673676 0 0 -0.307379 0 3.923732 0 0 -0.313568 0 3.932468 0 -0.032704 0 -0.171108 -0.303078 0 3.917636 0 +C C52 1 0.24146455 0.45428272 0.54910061 1 0 -0.271952 0 3.673591 0 0 -0.307362 0 3.923614 0 0 -0.313541 0 3.932337 0 -0.032739 0 -0.171136 -0.30306 0 3.917517 0 +C C53 1 0.75853338 0.54571550 0.04910120 1 0 -0.272058 0 3.673713 0 0 -0.307443 0 3.923733 0 0 -0.313623 0 3.932457 0 -0.032734 0 -0.17114 -0.303141 0 3.917634 0 +C C54 1 0.53891475 0.23435033 0.59698229 1 0 0.209714 0 3.736991 0 0 0.152451 0 4.014056 0 0 0.165988 0 4.027637 0 0.962228 0 0.13392 0.143598 0 4.004734 0 +C C55 1 0.46108318 0.76564790 0.09698053 1 0 0.20953 0 3.737044 0 0 0.152274 0 4.014105 0 0 0.165804 0 4.027692 0 0.962191 0 0.133842 0.14342 0 4.004782 0 +C C56 1 0.46108330 0.76564876 0.40301829 1 0 0.209594 0 3.737047 0 0 0.15234 0 4.014101 0 0 0.165872 0 4.027687 0 0.962214 0 0.133903 0.143486 0 4.004778 0 +C C57 1 0.53891512 0.23435291 0.90301947 1 0 0.20956 0 3.73696 0 0 0.152298 0 4.014024 0 0 0.16583 0 4.027609 0 0.962188 0 0.133842 0.143444 0 4.004702 0 +C C58 1 0.02905771 0.23474572 0.35379573 1 0 0.200035 0 3.775426 0 0 0.144613 0 4.043867 0 0 0.157527 0 4.060054 0 0.996391 0 0.12565 0.136107 0 4.032768 0 +C C59 1 0.97094181 0.76525337 0.85379573 1 0 0.200143 0 3.775326 0 0 0.144728 0 4.043764 0 0 0.157639 0 4.059956 0 0.996328 0 0.125682 0.13622 0 4.032666 0 +C C60 1 0.97094218 0.76525595 0.64620368 1 0 0.200065 0 3.775464 0 0 0.144645 0 4.043907 0 0 0.157557 0 4.060104 0 0.996427 0 0.125672 0.136139 0 4.032805 0 +C C61 1 0.02905919 0.23474572 0.14620427 1 0 0.200148 0 3.775404 0 0 0.144724 0 4.043841 0 0 0.157638 0 4.060029 0 0.99636 0 0.125702 0.136214 0 4.032746 0 +C C62 1 0.32287986 0.11488449 0.64693539 1 0 0.201233 0 3.759743 0 0 0.144901 0 4.031332 0 0 0.158207 0 4.046168 0 0.996331 0 0.129585 0.136208 0 4.021037 0 +C C63 1 0.67711966 0.88511460 0.14693363 1 0 0.201198 0 3.759705 0 0 0.144858 0 4.031299 0 0 0.158165 0 4.046132 0 0.996455 0 0.129563 0.136168 0 4.021 0 +C C64 1 0.67711831 0.88511546 0.35306520 1 0 0.201255 0 3.759789 0 0 0.144921 0 4.031382 0 0 0.158228 0 4.046217 0 0.996368 0 0.129561 0.136228 0 4.021086 0 +C C65 1 0.32287863 0.11488621 0.85306637 1 0 0.201174 0 3.759765 0 0 0.144831 0 4.031355 0 0 0.158138 0 4.04619 0 0.996454 0 0.129533 0.136141 0 4.021057 0 +C C66 1 0.67155526 0.44264282 0.40365033 1 0 0.719515 0 3.809231 0 0 0.667956 0 4.112146 0 0 0.702623 0 4.104385 0 1.556494 0 0.211435 0.644275 0 4.116687 0 +C C67 1 0.32844573 0.55735626 0.90364974 1 0 0.719563 0 3.809185 0 0 0.668018 0 4.112085 0 0 0.702688 0 4.104322 0 1.556518 0 0.211464 0.644337 0 4.116627 0 +C C68 1 0.32844303 0.55735798 0.59635084 1 0 0.719548 0 3.809202 0 0 0.667961 0 4.112153 0 0 0.702628 0 4.104394 0 1.556835 0 0.211458 0.644281 0 4.116693 0 +C C69 1 0.67155674 0.44264282 0.09635084 1 0 0.719467 0 3.809336 0 0 0.667882 0 4.112279 0 0 0.70255 0 4.104518 0 1.556807 0 0.211405 0.644202 0 4.116818 0 +C C70 1 0.01283149 0.49898228 0.25000000 1 0 0.203183 0 3.738507 0 0 0.146404 0 4.009586 0 0 0.158308 0 4.026433 0 0.979825 0 0.130795 0.138582 0 3.997996 0 +C C71 1 0.98716962 0.50101767 0.75000000 1 0 0.203159 0 3.738548 0 0 0.146385 0 4.009641 0 0 0.158289 0 4.026493 0 0.979814 0 0.130738 0.138564 0 3.998052 0 +C C72 1 0.12359083 0.11551711 0.43653612 1 0 0.203892 0 3.722738 0 0 0.148831 0 3.990734 0 0 0.162659 0 4.005098 0 0.959809 0 0.129456 0.139768 0 3.980635 0 +C C73 1 0.87641041 0.88448369 0.93653553 1 0 0.203935 0 3.722827 0 0 0.14885 0 3.990803 0 0 0.162678 0 4.005168 0 0.959808 0 0.12947 0.139787 0 3.980705 0 +C C74 1 0.87640906 0.88448455 0.56346330 1 0 0.203946 0 3.722767 0 0 0.148848 0 3.990741 0 0 0.162675 0 4.005106 0 0.959835 0 0.129496 0.139786 0 3.980643 0 +C C75 1 0.12359071 0.11551625 0.06346447 1 0 0.20395 0 3.722791 0 0 0.148856 0 3.990764 0 0 0.162685 0 4.005127 0 0.959805 0 0.129478 0.139794 0 3.980665 0 +N N76 1 0.54939938 0.13654663 0.55739564 1 0 -0.296071 0 3.136437 0 0 -0.235705 0 3.421524 0 0 -0.251673 0 3.438523 0 -0.788595 0 -0.266233 -0.224858 0 3.409797 0 +N N77 1 0.45059880 0.86345331 0.05739505 1 0 -0.295999 0 3.136514 0 0 -0.235631 0 3.421596 0 0 -0.251599 0 3.438596 0 -0.788635 0 -0.266219 -0.224785 0 3.409869 0 +N N78 1 0.45059880 0.86345331 0.44260436 1 0 -0.296057 0 3.136464 0 0 -0.235685 0 3.421542 0 0 -0.251653 0 3.438542 0 -0.788611 0 -0.266243 -0.224838 0 3.409814 0 +N N79 1 0.54940097 0.13654749 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0 0 -0.221529 0 3.464208 0 0 -0.23856 0 3.483815 0 -0.781662 0 -0.25764 -0.209801 0 3.45048 0 +N N92 1 0.96568013 0.60956648 0.25000000 1 0 -0.441947 0 3.226227 0 0 -0.357589 0 3.50971 0 0 -0.381192 0 3.524073 0 -1.212544 0 -0.366801 -0.341401 0 3.499285 0 +N N93 1 0.03432099 0.39043346 0.75000000 1 0 -0.441917 0 3.226159 0 0 -0.357556 0 3.509632 0 0 -0.381159 0 3.523996 0 -1.212566 0 -0.366804 -0.341369 0 3.499209 0 +N N94 1 0.22447797 0.24045565 0.34829620 1 0 -0.285681 0 3.188513 0 0 -0.220389 0 3.465374 0 0 -0.237671 0 3.48514 0 -0.766573 0 -0.258281 -0.208642 0 3.451749 0 +N N95 1 0.77552167 0.75954430 0.84829620 1 0 -0.285705 0 3.188495 0 0 -0.220413 0 3.465354 0 0 -0.237695 0 3.485122 0 -0.766553 0 -0.25828 -0.208665 0 3.451729 0 +N N96 1 0.77552192 0.75954602 0.65170321 1 0 -0.285681 0 3.188482 0 0 -0.220384 0 3.465343 0 0 -0.237668 0 3.485115 0 -0.766513 0 -0.258294 -0.208636 0 3.451716 0 +N N97 1 0.22447945 0.24045565 0.15170380 1 0 -0.285732 0 3.18847 0 0 -0.220436 0 3.465334 0 0 -0.237719 0 3.485101 0 -0.766554 0 -0.2583 -0.208689 0 3.45171 0 +N N98 1 0.40867468 0.05919485 0.58984228 1 0 -0.301377 0 3.200677 0 0 -0.235362 0 3.487675 0 0 -0.252792 0 3.506601 0 -0.781766 0 -0.264824 -0.223499 0 3.474564 0 +N N99 1 0.59132485 0.94080424 0.08984111 1 0 -0.301439 0 3.200765 0 0 -0.235432 0 3.487777 0 0 -0.252862 0 3.506702 0 -0.781744 0 -0.264873 -0.223569 0 3.474666 0 +N N100 1 0.59132497 0.94080510 0.41015772 1 0 -0.301416 0 3.20068 0 0 -0.23541 0 3.487696 0 0 -0.25284 0 3.506622 0 -0.781765 0 -0.264832 -0.223547 0 3.474586 0 +N N101 1 0.40867480 0.05919571 0.91015889 1 0 -0.301411 0 3.20063 0 0 -0.235401 0 3.487641 0 0 -0.252832 0 3.506567 0 -0.781725 0 -0.264863 -0.223538 0 3.47453 0 +N N102 1 0.39913456 0.22517301 0.65370427 1 0 -0.442859 0 3.215405 0 0 -0.363268 0 3.501096 0 0 -0.386696 0 3.515671 0 -1.23434 0 -0.365155 -0.347374 0 3.490702 0 +N N103 1 0.60086472 0.77482435 0.15370251 1 0 -0.442692 0 3.215307 0 0 -0.363094 0 3.500982 0 0 -0.386521 0 3.515559 0 -1.234306 0 -0.365051 -0.3472 0 3.490586 0 +N N104 1 0.60086497 0.77482607 0.34629573 1 0 -0.442727 0 3.215406 0 0 -0.363131 0 3.501074 0 0 -0.38656 0 3.515652 0 -1.234331 0 -0.365097 -0.347237 0 3.490678 0 +N N105 1 0.39913492 0.22517559 0.84629749 1 0 -0.442688 0 3.215366 0 0 -0.363086 0 3.501031 0 0 -0.386514 0 3.515608 0 -1.234331 0 -0.36504 -0.347192 0 3.490635 0 +Cl Cl106 1 0.62848764 0.15677936 0.25000000 1 0 -0.608558 0 0.937944 0 0 -0.551148 0 1.239755 0 0 -0.567954 0 1.213005 0 -0.671546 0 -0.309964 -0.538885 0 1.258174 0 +Cl Cl107 1 0.37151200 0.84322058 0.75000000 1 0 -0.608563 0 0.937946 0 0 -0.551156 0 1.239758 0 0 -0.567962 0 1.213005 0 -0.671545 0 -0.309972 -0.538893 0 1.258177 0 +O O108 1 0.60675615 0.46297010 0.33433982 1 0 -0.684746 0 2.073715 0 0 -0.600238 0 2.345918 0 0 -0.631558 0 2.332555 0 -1.189326 0 -0.340412 -0.578162 0 2.354233 0 +O O109 1 0.39324497 0.53702984 0.83433924 1 0 -0.684776 0 2.073685 0 0 -0.600265 0 2.345853 0 0 -0.631583 0 2.332487 0 -1.189344 0 -0.340438 -0.578189 0 2.354167 0 +O O110 1 0.39324497 0.53702984 0.66566135 1 0 -0.684753 0 2.073683 0 0 -0.600251 0 2.345903 0 0 -0.631572 0 2.332541 0 -1.189611 0 -0.340439 -0.578175 0 2.354218 0 +O O111 1 0.60675615 0.46297010 0.16566076 1 0 -0.684736 0 2.073764 0 0 -0.600221 0 2.345956 0 0 -0.631539 0 2.332594 0 -1.189608 0 -0.340423 -0.578145 0 2.354271 0 +O O112 1 0.66346102 0.34454173 0.43497596 1 0 -0.64407 0 2.015508 0 0 -0.579525 0 2.27922 0 0 -0.607142 0 2.268481 0 -1.196628 0 -0.327323 -0.560159 0 2.28597 0 +O O113 1 0.33654010 0.65545822 0.93497538 1 0 -0.644133 0 2.015597 0 0 -0.579576 0 2.279276 0 0 -0.607194 0 2.268536 0 -1.196625 0 -0.327345 -0.56021 0 2.286028 0 +O O114 1 0.33653875 0.65545908 0.56502521 1 0 -0.644102 0 2.015598 0 0 -0.579522 0 2.279281 0 0 -0.607142 0 2.268547 0 -1.196632 0 -0.3273 -0.560157 0 2.286031 0 +O O115 1 0.66346237 0.34454087 0.06502521 1 0 -0.644065 0 2.015585 0 0 -0.579491 0 2.279249 0 0 -0.60711 0 2.268513 0 -1.196633 0 -0.327301 -0.560125 0 2.285999 0 diff --git a/qmof_database/relaxed_structures/qmof-a79fff3.cif b/qmof_database/relaxed_structures/qmof-a79fff3.cif new file mode 100644 index 0000000000000000000000000000000000000000..99d1b17f824dc75012a2d29f8f9a55e958d41964 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-a79fff3.cif @@ -0,0 +1,162 @@ +# generated using pymatgen +data_Cd2H22C21(N3O7)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.20450209 +_cell_length_b 10.39189904 +_cell_length_c 15.97914856 +_cell_angle_alpha 84.93325201 +_cell_angle_beta 79.63733885 +_cell_angle_gamma 60.59392062 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cd2H22C21(N3O7)2 +_chemical_formula_sum 'Cd4 H44 C42 N12 O28' +_cell_volume 1452.10134509 +_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 +Cd Cd0 1 0.15027094 0.23249170 0.01862249 1 0 0.765933 0.99854 0 2.084747 0 +Cd Cd1 1 0.61724221 0.23249006 0.48137785 1 0 0.765942 0.998598 0 2.084712 0 +Cd Cd2 1 0.84972835 0.76750831 0.98137787 1 0 0.765951 0.99856 0 2.084755 0 +Cd Cd3 1 0.38276162 0.76750885 0.51862144 1 0 0.765939 0.998568 0 2.084757 0 +H H4 1 0.47487949 0.93955453 0.08640960 1 0 0.145809 0.131511 0 1.047663 0 +H H5 1 0.58557040 0.93955304 0.41359315 1 0 0.145823 0.131517 0 1.047632 0 +H H6 1 0.52511770 0.06044769 0.91359025 1 0 0.145813 0.131502 0 1.047681 0 +H H7 1 0.41442933 0.06044808 0.58640585 1 0 0.145843 0.131537 0 1.04761 0 +H H8 1 0.06629384 0.20063704 0.24945896 1 0 0.140633 0.113274 0 0.982993 0 +H H9 1 0.73307422 0.20062789 0.25054114 1 0 0.140657 0.113317 0 0.983035 0 +H H10 1 0.93370478 0.79936628 0.75054129 1 0 0.140643 0.113312 0 0.983019 0 +H H11 1 0.26692961 0.79937101 0.74945815 1 0 0.140625 0.113317 0 0.983008 0 +H H12 1 0.55075227 0.80465838 0.30362748 1 0 0.137614 0.122769 0 1.014463 0 +H H13 1 0.64459205 0.80465648 0.19637606 1 0 0.137625 0.122802 0 1.014502 0 +H H14 1 0.44924702 0.19534163 0.69637163 1 0 0.137609 0.122744 0 1.014501 0 +H H15 1 0.35540614 0.19534574 0.80362368 1 0 0.137611 0.122786 0 1.014479 0 +H H16 1 0.64240383 0.56167778 0.18799184 1 0 0.109983 0.126013 0 1.014714 0 +H H17 1 0.79591226 0.56166911 0.31200484 1 0 0.110042 0.126099 0 1.01465 0 +H H18 1 0.35759501 0.43832112 0.81200864 1 0 0.110012 0.126046 0 1.014636 0 +H H19 1 0.20409012 0.43832869 0.68799655 1 0 0.110062 0.126125 0 1.014599 0 +H H20 1 0.23495972 0.55618083 0.15251429 1 0 0.104177 0.116549 0 1.035542 0 +H H21 1 0.20885190 0.55618015 0.34748381 1 0 0.10416 0.116458 0 1.035656 0 +H H22 1 0.76503957 0.44381918 0.84748482 1 0 0.104173 0.116529 0 1.035598 0 +H H23 1 0.79114684 0.44382097 0.65251655 1 0 0.104152 0.116466 0 1.035641 0 +H H24 1 0.67238558 0.24718137 0.01792419 1 0 0.106933 0.119334 0 1.026233 0 +H H25 1 0.08043357 0.24718393 0.48207640 1 0 0.106927 0.119342 0 1.026236 0 +H H26 1 0.32761581 0.75281643 0.98207668 1 0 0.106925 0.119331 0 1.026239 0 +H H27 1 0.91956881 0.75281387 0.51792311 1 0 0.106942 0.119342 0 1.026237 0 +H H28 1 0.24291160 0.74551911 0.21995018 1 0 0.336762 0.362404 0 0.880749 0 +H H29 1 0.01156262 0.74551089 0.28004208 1 0 0.336818 0.36253 0 0.880558 0 +H H30 1 0.75708648 0.25448531 0.78004819 1 0 0.336786 0.362449 0 0.880771 0 +H H31 1 0.98843667 0.25448912 0.71995703 1 0 0.336846 0.362546 0 0.880556 0 +H H32 1 0.08000769 0.33765548 0.84720187 1 0 0.304342 0.393434 0 0.91932 0 +H H33 1 0.58234622 0.33765389 0.65279968 1 0 0.304368 0.393498 0 0.919193 0 +H H34 1 0.91999215 0.66234342 0.15279724 1 0 0.304357 0.39342 0 0.919331 0 +H H35 1 0.41765561 0.66234502 0.34720108 1 0 0.304389 0.393508 0 0.919183 0 +H H36 1 0.12708334 0.44512055 0.88192901 1 0 0.288054 0.393533 0 0.949024 0 +H H37 1 0.42780473 0.44511920 0.61807330 1 0 0.28812 0.39358 0 0.948973 0 +H H38 1 0.87291639 0.55488056 0.11807062 1 0 0.288085 0.393577 0 0.948968 0 +H H39 1 0.57219710 0.55487971 0.38192684 1 0 0.288116 0.393591 0 0.948974 0 +H H40 1 0.38371210 0.92779448 0.96631089 1 0 0.282577 0.377656 0 0.974929 0 +H H41 1 0.68849274 0.92779399 0.53368906 1 0 0.282547 0.37762 0 0.974988 0 +H H42 1 0.61628718 0.07220553 0.03368947 1 0 0.282528 0.377543 0 0.975061 0 +H H43 1 0.31150809 0.07220491 0.46631057 1 0 0.282559 0.37762 0 0.974987 0 +H H44 1 0.28939228 0.99347453 0.88982985 1 0 0.281035 0.345171 0 1.013 0 +H H45 1 0.71713341 0.99347225 0.61016951 1 0 0.28104 0.345211 0 1.012951 0 +H H46 1 0.71060645 0.00652659 0.11017114 1 0 0.28101 0.345124 0 1.013066 0 +H H47 1 0.28286633 0.00652886 0.38982949 1 0 0.281026 0.345163 0 1.013014 0 +C C48 1 0.38888083 0.99353255 0.14129082 1 0 0.171525 0.118196 0 3.868422 0 +C C49 1 0.61759069 0.99353009 0.35871018 1 0 0.171517 0.118248 0 3.868306 0 +C C50 1 0.61111780 0.00647077 0.85870755 1 0 0.171506 0.118137 0 3.868575 0 +C C51 1 0.38240860 0.00646992 0.64128831 1 0 0.171516 0.118249 0 3.868152 0 +C C52 1 0.18391379 0.12144635 0.22624809 1 0 0.156641 0.155732 0 3.9634 0 +C C53 1 0.69464438 0.12144278 0.27375422 1 0 0.156594 0.155658 0 3.963576 0 +C C54 1 0.81608495 0.87855476 0.77375165 1 0 0.15661 0.155604 0 3.963513 0 +C C55 1 0.30535834 0.87855833 0.72624632 1 0 0.15661 0.15564 0 3.963539 0 +C C56 1 0.56295964 0.87408340 0.25000173 1 0 0.064612 -0.048385 0 3.851302 0 +C C57 1 0.43704109 0.12591772 0.74999778 1 0 0.064643 -0.048314 0 3.851262 0 +C C58 1 0.67343555 0.39885068 0.10009532 1 0 -0.017037 -0.013692 0 3.987548 0 +C C59 1 0.92771425 0.39884372 0.39990418 1 0 -0.016996 -0.013636 0 3.987424 0 +C C60 1 0.32656429 0.60114822 0.89990630 1 0 -0.017046 -0.013577 0 3.987294 0 +C C61 1 0.07228714 0.60115408 0.60009607 1 0 -0.017037 -0.013678 0 3.987436 0 +C C62 1 0.58701965 0.51528386 0.15818650 1 0 -0.089704 -0.191692 0 3.904154 0 +C C63 1 0.89769192 0.51527746 0.34181235 1 0 -0.089807 -0.191851 0 3.904033 0 +C C64 1 0.41298229 0.48471283 0.84181375 1 0 -0.089742 -0.191778 0 3.904036 0 +C C65 1 0.10231002 0.48471923 0.65818852 1 0 -0.089793 -0.191861 0 3.904003 0 +C C66 1 0.42954429 0.57300363 0.17555547 1 0 0.072932 0.297805 0 4.071596 0 +C C67 1 0.99744547 0.57299757 0.32444112 1 0 0.072882 0.29782 0 4.071444 0 +C C68 1 0.57045610 0.42699417 0.82444427 1 0 0.072951 0.297841 0 4.071771 0 +C C69 1 0.00255282 0.42700244 0.67555936 1 0 0.072899 0.297884 0 4.071457 0 +C C70 1 0.35803505 0.51247757 0.13896539 1 0 -0.095073 -0.223525 0 3.962462 0 +C C71 1 0.12948240 0.51247505 0.36103251 1 0 -0.094985 -0.223279 0 3.962385 0 +C C72 1 0.64196423 0.48752244 0.86103435 1 0 -0.095062 -0.223498 0 3.962546 0 +C C73 1 0.87051832 0.48752607 0.63896888 1 0 -0.094985 -0.223312 0 3.96242 0 +C C74 1 0.44540296 0.39230311 0.08336111 1 0 -0.017525 -0.007916 0 3.988907 0 +C C75 1 0.16228943 0.39230332 0.41663777 1 0 -0.017548 -0.007985 0 3.988924 0 +C C76 1 0.55459632 0.60769690 0.91663988 1 0 -0.017541 -0.007961 0 3.98896 0 +C C77 1 0.83771241 0.60769559 0.58336112 1 0 -0.017526 -0.007974 0 3.98889 0 +C C78 1 0.60260552 0.33750390 0.06282490 1 0 -0.082652 -0.129627 0 3.940898 0 +C C79 1 0.05989117 0.33750158 0.43717414 1 0 -0.082664 -0.129686 0 3.940906 0 +C C80 1 0.39739443 0.66249279 0.93717746 1 0 -0.082631 -0.129642 0 3.940862 0 +C C81 1 0.94011011 0.66249842 0.56282537 1 0 -0.082675 -0.129659 0 3.940895 0 +C C82 1 0.84160694 0.34147988 0.07628338 1 0 0.196276 0.565435 0 4.21282 0 +C C83 1 0.81691406 0.34147386 0.42371724 1 0 0.196271 0.565497 0 4.212657 0 +C C84 1 0.15839445 0.65851791 0.92371749 1 0 0.196249 0.565379 0 4.212857 0 +C C85 1 0.18309197 0.65852063 0.57628392 1 0 0.196324 0.565494 0 4.212746 0 +C C86 1 0.36752632 0.32394107 0.04765241 1 0 0.200836 0.569712 0 4.210052 0 +C C87 1 0.30853234 0.32394088 0.45234847 1 0 0.200959 0.569904 0 4.209776 0 +C C88 1 0.63247441 0.67606004 0.95234772 1 0 0.200915 0.569808 0 4.209963 0 +C C89 1 0.69146949 0.67605802 0.54764916 1 0 0.200905 0.569845 0 4.209836 0 +N N90 1 0.24205679 0.09177740 0.14199670 1 0 -0.338489 -0.326017 0 3.419691 0 +N N91 1 0.66617291 0.09177355 0.35800532 1 0 -0.338519 -0.326101 0 3.419686 0 +N N92 1 0.75794084 0.90822592 0.85800367 1 0 -0.338462 -0.325917 0 3.419651 0 +N N93 1 0.33382793 0.90822535 0.64199431 1 0 -0.338512 -0.326079 0 3.419645 0 +N N94 1 0.28661723 0.04562267 0.27720577 1 0 -0.209383 -0.243397 0 3.180254 0 +N N95 1 0.66776537 0.04561990 0.22279699 1 0 -0.209369 -0.243354 0 3.180345 0 +N N96 1 0.71338294 0.95437954 0.72279437 1 0 -0.209361 -0.243341 0 3.180242 0 +N N97 1 0.33223735 0.95438121 0.77720354 1 0 -0.209304 -0.243299 0 3.180282 0 +N N98 1 0.41679696 0.96512879 0.22177015 1 0 -0.135812 0.117998 0 3.775118 0 +N N99 1 0.61807810 0.96512964 0.27823255 1 0 -0.135822 0.117955 0 3.775158 0 +N N100 1 0.58320322 0.03487343 0.77822936 1 0 -0.135859 0.117967 0 3.775251 0 +N N101 1 0.38192052 0.03487369 0.72176645 1 0 -0.135897 0.117869 0 3.775029 0 +O O102 1 0.91432606 0.24902765 0.01584026 1 0 -0.326791 -0.533398 0 2.152943 0 +O O103 1 0.83665077 0.24902325 0.48416044 1 0 -0.326822 -0.533456 0 2.15287 0 +O O104 1 0.08567168 0.75097346 0.98415959 1 0 -0.326814 -0.533432 0 2.152939 0 +O O105 1 0.16335371 0.75097234 0.51584083 1 0 -0.32683 -0.533432 0 2.152996 0 +O O106 1 0.90804631 0.38630189 0.11826620 1 0 -0.336199 -0.594375 0 2.226755 0 +O O107 1 0.70564877 0.38630034 0.38173464 1 0 -0.336188 -0.594414 0 2.226702 0 +O O108 1 0.09195243 0.61369922 0.88173541 1 0 -0.336155 -0.594336 0 2.226831 0 +O O109 1 0.29435461 0.61369746 0.61826727 1 0 -0.33624 -0.594451 0 2.226687 0 +O O110 1 0.44821090 0.19796533 0.01161816 1 0 -0.325218 -0.586053 0 2.269572 0 +O O111 1 0.35382493 0.19796216 0.48838268 1 0 -0.325273 -0.586125 0 2.269523 0 +O O112 1 0.55178419 0.80203910 0.98838244 1 0 -0.325262 -0.586114 0 2.269525 0 +O O113 1 0.64617635 0.80203785 0.51161684 1 0 -0.325256 -0.586104 0 2.269596 0 +O O114 1 0.22249072 0.39367657 0.05693033 1 0 -0.326386 -0.546532 0 2.228797 0 +O O115 1 0.38383106 0.39367700 0.44307071 1 0 -0.326442 -0.546642 0 2.228659 0 +O O116 1 0.77751001 0.60632454 0.94306981 1 0 -0.326434 -0.546587 0 2.228781 0 +O O117 1 0.61616922 0.60632301 0.55692954 1 0 -0.326414 -0.546606 0 2.228631 0 +O O118 1 0.34716500 0.69213863 0.23148231 1 0 -0.353599 -0.470274 0 2.301012 0 +O O119 1 0.96069082 0.69212879 0.26851443 1 0 -0.353602 -0.470437 0 2.300997 0 +O O120 1 0.65283373 0.30786249 0.76851680 1 0 -0.353599 -0.470306 0 2.301115 0 +O O121 1 0.03930637 0.30787342 0.73148542 1 0 -0.353644 -0.470469 0 2.301043 0 +O O122 1 0.15092269 0.33858178 0.88066331 1 0 -0.576846 -0.755229 0 2.080533 0 +O O123 1 0.51050445 0.33858112 0.61933636 1 0 -0.576945 -0.755338 0 2.080418 0 +O O124 1 0.84907814 0.66141713 0.11933506 1 0 -0.576897 -0.755247 0 2.080477 0 +O O125 1 0.48949739 0.66141779 0.38066252 1 0 -0.576961 -0.755351 0 2.080427 0 +O O126 1 0.28507584 0.00934184 0.95075461 1 0 -0.603648 -0.779144 0 2.159358 0 +O O127 1 0.70557754 0.00934278 0.54924576 1 0 -0.603615 -0.779159 0 2.159359 0 +O O128 1 0.71492455 0.99065596 0.04924638 1 0 -0.603578 -0.778998 0 2.159445 0 +O O129 1 0.29441920 0.99065833 0.45075421 1 0 -0.60362 -0.779101 0 2.159372 0 diff --git a/qmof_database/relaxed_structures/qmof-acda6c2.cif b/qmof_database/relaxed_structures/qmof-acda6c2.cif new file mode 100644 index 0000000000000000000000000000000000000000..8c9f7656d59c7558e8f37b9d89ea06a7fc48ff3e --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-acda6c2.cif @@ -0,0 +1,181 @@ +# generated using pymatgen +data_ZnH12C35N2(ClO5)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 16.75232327 +_cell_length_b 16.83753279 +_cell_length_c 23.20152889 +_cell_angle_alpha 86.04285374 +_cell_angle_beta 85.93132346 +_cell_angle_gamma 80.30780085 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH12C35N2(ClO5)4 +_chemical_formula_sum 'Zn2 H24 C70 N4 Cl8 O40' +_cell_volume 6423.88706505 +_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 0.59698458 0.49523905 0.49274768 1 1.319951 0 0.68993 0.90083 0 2.152971 0 +Zn Zn1 1 0.41235669 0.50363781 0.49894004 1 1.323032 0 0.689719 0.891632 0 2.318087 0 +H H2 1 0.42187634 0.29704742 0.06955850 1 0.128635 0 0.122515 0.12834 0 0.970565 0 +H H3 1 0.39802559 0.69547588 0.93244573 1 0.12027 0 0.119985 0.124723 0 0.973735 0 +H H4 1 0.40643295 0.29348952 0.96213200 1 0.130387 0 0.120088 0.125601 0 0.97173 0 +H H5 1 0.37959988 0.70226698 0.04133187 1 0.134513 0 0.120767 0.126841 0 0.970923 0 +H H6 1 0.37820915 0.55898841 0.65826973 1 0.134204 0 0.11913 0.134841 0 0.981709 0 +H H7 1 0.39100964 0.45252097 0.34885872 1 0.136507 0 0.110773 0.122935 0 1.008377 0 +H H8 1 0.46399634 0.90095422 0.43051360 1 0.097327 0 0.115928 0.134048 0 0.977513 0 +H H9 1 0.42963879 0.12028483 0.43658328 1 0.113903 0 0.111278 0.128578 0 0.982146 0 +H H10 1 0.99919950 0.59387761 0.48381494 1 0.110477 0 0.121352 0.129838 0 0.98278 0 +H H11 1 0.01042133 0.41311964 0.52194019 1 0.121506 0 0.116447 0.124325 0 0.987585 0 +H H12 1 0.32341719 0.67670229 0.42248011 1 0.614965 0 0.329172 0.375697 0 0.890194 0 +H H13 1 0.67257899 0.36266173 0.61355066 1 0.630485 0 0.304436 0.353256 0 0.954896 0 +H H14 1 0.62253248 0.65412508 0.37468050 1 0.636949 0 0.309429 0.350195 0 0.946803 0 +H H15 1 0.32683081 0.35371465 0.65794684 1 0.647058 0 0.356466 0.398977 0 0.82471 0 +H H16 1 0.15871045 0.25077345 0.61038169 1 0.619339 0 0.362358 0.401072 0 0.819979 0 +H H17 1 0.94960494 0.64744999 0.35154450 1 0.625395 0 0.35743 0.398631 0 0.827462 0 +H H18 1 0.93417483 0.38355930 0.64997625 1 0.634726 0 0.353323 0.406101 0 0.822756 0 +H H19 1 0.05421222 0.52196265 0.34785923 1 0.634707 0 0.351609 0.398859 0 0.841377 0 +H H20 1 0.25470988 0.68342636 0.74413388 1 0.626347 0 0.353618 0.391556 0 0.837316 0 +H H21 1 0.26640459 0.35786626 0.28394073 1 0.620639 0 0.347634 0.384506 0 0.848779 0 +H H22 1 0.44861853 0.71559286 0.70924590 1 0.617837 0 0.345058 0.393683 0 0.84416 0 +H H23 1 0.76124194 0.27171576 0.52362443 1 0.621703 0 0.335867 0.383315 0 0.860128 0 +H H24 1 0.44029670 0.13827831 0.59207494 1 0.610569 0 0.34506 0.388274 0 0.843484 0 +H H25 1 0.68615767 0.85665280 0.43669922 1 0.628168 0 0.349751 0.397193 0 0.832076 0 +C C26 1 0.53377526 0.35503764 0.46456642 1 1.606948 0 0.223168 0.615128 0 4.137711 0 +C C27 1 0.48193418 0.64525147 0.52227568 1 1.657347 0 0.215186 0.605023 0 4.213835 0 +C C28 1 0.49258493 0.46174950 0.60573534 1 1.647296 0 0.221514 0.616386 0 4.168443 0 +C C29 1 0.49809751 0.53130115 0.38540586 1 1.622603 0 0.213633 0.605973 0 4.176228 0 +C C30 1 0.39030233 0.57793751 0.11990570 1 1.34206 0 0.243287 0.443472 0 4.100308 0 +C C31 1 0.40245293 0.41739772 0.88305582 1 1.336128 0 0.242582 0.446557 0 4.091879 0 +C C32 1 0.42766845 0.42679833 0.12869788 1 1.331734 0 0.250887 0.457415 0 4.070397 0 +C C33 1 0.42101685 0.56314110 0.87214387 1 1.34516 0 0.249887 0.460347 0 4.06903 0 +C C34 1 0.41232427 0.42546509 0.06664271 1 -0.035096 0 0.003736 -0.043677 0 3.95153 0 +C C35 1 0.40489549 0.56733669 0.93537937 1 -0.054275 0 -0.000276 -0.054885 0 3.967309 0 +C C36 1 0.40254743 0.49838633 0.03172186 1 0.063187 0 0.008023 0.032274 0 3.993797 0 +C C37 1 0.40351321 0.49539132 0.97059775 1 0.031064 0 0.008641 0.039572 0 3.990022 0 +C C38 1 0.39307648 0.57419205 0.05628930 1 -0.097629 0 0.002136 -0.049186 0 3.978718 0 +C C39 1 0.40416935 0.42044515 0.94639871 1 -0.045913 0 -0.001968 -0.057795 0 3.984725 0 +C C40 1 0.41407220 0.35237598 0.04180920 1 0.022825 0 -0.056728 -0.06555 0 3.913342 0 +C C41 1 0.39666232 0.64105521 0.96054445 1 0.015445 0 -0.057266 -0.062157 0 3.918197 0 +C C42 1 0.40708141 0.35022252 0.98192032 1 -0.018404 0 -0.057729 -0.063491 0 3.917404 0 +C C43 1 0.38789053 0.64474763 0.02102829 1 0.003768 0 -0.058749 -0.066644 0 3.918063 0 +C C44 1 0.39253098 0.52760767 0.74890141 1 0.107778 0 -0.008046 -0.094256 0 3.967795 0 +C C45 1 0.39799474 0.47415648 0.25649528 1 0.067306 0 -0.00061 -0.078846 0 3.922082 0 +C C46 1 0.41353025 0.52052818 0.69013355 1 -0.051853 0 -0.071235 -0.089026 0 3.93492 0 +C C47 1 0.42168122 0.48084432 0.31217778 1 0.029493 0 -0.065703 -0.06413 0 3.892914 0 +C C48 1 0.47805582 0.46302439 0.67046342 1 0.053654 0 -0.007539 -0.058855 0 3.945541 0 +C C49 1 0.48196773 0.52534718 0.32269413 1 0.052526 0 -0.010659 -0.064242 0 3.917656 0 +C C50 1 0.52308401 0.41246094 0.71089636 1 0.110514 0 0.022245 0.082868 0 3.992179 0 +C C51 1 0.52130709 0.56191760 0.27538449 1 0.1173 0 0.024646 0.091535 0 3.993959 0 +C C52 1 0.50685430 0.42289912 0.77057615 1 0.134767 0 0.01967 0.024404 0 4.003852 0 +C C53 1 0.50206881 0.55141557 0.21855791 1 0.088353 0 0.017889 0.020146 0 3.999014 0 +C C54 1 0.43978113 0.47878617 0.78958736 1 0.394431 0 0.101565 0.140505 0 3.976166 0 +C C55 1 0.43859490 0.50989488 0.20911765 1 0.400349 0 0.105995 0.147265 0 3.96323 0 +C C56 1 0.54235642 0.26762775 0.45195898 1 0.028328 0 -0.005841 -0.096999 0 3.858322 0 +C C57 1 0.47678103 0.73555845 0.52496313 1 -0.01563 0 0.006054 -0.052822 0 3.877149 0 +C C58 1 0.47626614 0.23099996 0.43904076 1 0.103488 0 0.030467 0.161659 0 3.991989 0 +C C59 1 0.46683130 0.78345735 0.47348345 1 0.05137 0 0.016326 0.122935 0 4.023206 0 +C C60 1 0.48262107 0.14727406 0.44349475 1 -0.052784 0 -0.088265 -0.187515 0 3.960803 0 +C C61 1 0.47153237 0.86507028 0.47124195 1 0.058026 0 -0.08107 -0.167309 0 3.959906 0 +C C62 1 0.55462599 0.09769682 0.45814137 1 0.128945 0 -0.004655 0.059854 0 4.021713 0 +C C63 1 0.48837177 0.90097956 0.52058149 1 0.088078 0 -0.008889 0.046353 0 4.015413 0 +C C64 1 0.62387869 0.13334503 0.46186321 1 0.050598 0 0.023339 0.077796 0 3.978445 0 +C C65 1 0.49336864 0.85469925 0.57344836 1 0.063084 0 0.031038 0.09729 0 3.958494 0 +C C66 1 0.61769336 0.21722262 0.45979410 1 0.061291 0 0.003029 -0.056297 0 3.892336 0 +C C67 1 0.48580922 0.77246680 0.57630317 1 0.09968 0 -0.005538 -0.0929 0 3.900892 0 +C C68 1 0.55452288 0.01094825 0.47263459 1 0.013789 0 0.008109 -0.057867 0 3.866773 0 +C C69 1 0.50169144 0.98576464 0.51440884 1 0.023128 0 0.002844 -0.072169 0 3.879948 0 +C C70 1 0.23657874 0.52506469 0.46259964 1 0.538925 0 0.144324 0.131685 0 3.893298 0 +C C71 1 0.77035571 0.48936422 0.54375390 1 0.541142 0 0.139333 0.125518 0 3.890969 0 +C C72 1 0.15607164 0.51531547 0.45925214 1 -0.005755 0 0.011698 -0.118735 0 3.871905 0 +C C73 1 0.85124259 0.49839441 0.54693515 1 0.025065 0 0.009341 -0.121347 0 3.873542 0 +C C74 1 0.12011011 0.46762643 0.50251437 1 0.055535 0 0.038111 0.147206 0 3.924354 0 +C C75 1 0.89062575 0.53694473 0.50011332 1 0.070489 0 0.033436 0.134409 0 3.942395 0 +C C76 1 0.17328804 0.41923821 0.54032837 1 0.010477 0 0.01023 -0.125227 0 3.844828 0 +C C77 1 0.84172320 0.57372930 0.45587177 1 0.032817 0 0.011362 -0.119841 0 3.868586 0 +C C78 1 0.25572864 0.42705394 0.53740425 1 0.513405 0 0.146122 0.137005 0 3.84786 0 +C C79 1 0.76095123 0.56131158 0.45586413 1 0.529388 0 0.14596 0.134529 0 3.879866 0 +C C80 1 0.03227224 0.46917556 0.50758163 1 -0.001249 0 -0.070702 -0.1085 0 3.915023 0 +C C81 1 0.97839803 0.53690492 0.49698283 1 -0.037968 0 -0.062912 -0.089981 0 3.894771 0 +C C82 1 0.26858845 0.58605292 0.41998620 1 1.599415 0 0.237473 0.551398 0 4.152696 0 +C C83 1 0.73043582 0.44976707 0.59561788 1 1.588865 0 0.232884 0.55033 0 4.165706 0 +C C84 1 0.71846214 0.59159927 0.40145830 1 1.600522 0 0.234592 0.548692 0 4.148935 0 +C C85 1 0.31119765 0.37163363 0.57756042 1 1.593821 0 0.238286 0.560049 0 4.142554 0 +C C86 1 0.13961585 0.36105103 0.58361435 1 1.553341 0 0.239958 0.591549 0 4.131647 0 +C C87 1 0.86965553 0.63273384 0.41063698 1 1.557279 0 0.242165 0.600843 0 4.127021 0 +C C88 1 0.89477948 0.47453044 0.60167296 1 1.566415 0 0.233358 0.583428 0 4.157846 0 +C C89 1 0.10957030 0.55433456 0.40870974 1 1.54088 0 0.234968 0.583704 0 4.17014 0 +C C90 1 0.31811798 0.58406463 0.76735700 1 1.503755 0 0.231989 0.590915 0 4.122675 0 +C C91 1 0.32697244 0.43422310 0.24839272 1 1.536237 0 0.234088 0.597583 0 4.098667 0 +C C92 1 0.48860414 0.71942457 0.63106521 1 1.533989 0 0.232494 0.585358 0 4.115814 0 +C C93 1 0.69414511 0.25142887 0.46599235 1 1.597703 0 0.222219 0.594391 0 4.167194 0 +C C94 1 0.44547425 0.04403311 0.55116898 1 1.523614 0 0.220763 0.561986 0 4.17326 0 +C C95 1 0.60949032 0.95327118 0.43472266 1 1.511371 0 0.221616 0.559384 0 4.186945 0 +N N96 1 0.41903052 0.50419454 0.15079952 1 -1.130311 0 -0.23433 -0.230441 0 3.625164 0 +N N97 1 0.42252378 0.48655120 0.85016489 1 -1.13726 0 -0.233983 -0.22861 0 3.619265 0 +N N98 1 0.28622822 0.48286249 0.50141457 1 -1.168609 0 -0.277018 -0.234942 0 3.369028 0 +N N99 1 0.72558136 0.51707980 0.49782694 1 -1.193853 0 -0.270452 -0.230075 0 3.329193 0 +Cl Cl100 1 0.71574951 0.07234858 0.47341066 1 -0.188344 0 0.012658 -0.045562 0 1.514388 0 +Cl Cl101 1 0.51756583 0.89984812 0.63288628 1 -0.16475 0 0.017565 -0.037151 0 1.526107 0 +Cl Cl102 1 0.59473838 0.33192967 0.68944865 1 -0.180013 0 0.03957 -0.034516 0 1.612782 0 +Cl Cl103 1 0.59210106 0.62253945 0.28418208 1 -0.17549 0 0.033254 -0.037498 0 1.681097 0 +Cl Cl104 1 0.56948209 0.36796119 0.81944213 1 -0.159411 0 0.014728 -0.032702 0 1.568062 0 +Cl Cl105 1 0.55704850 0.58924243 0.16088817 1 -0.163917 0 0.010072 -0.040662 0 1.57447 0 +Cl Cl106 1 0.38486279 0.28320425 0.41697376 1 -0.176527 0 0.001179 -0.054441 0 1.568293 0 +Cl Cl107 1 0.45055170 0.74192222 0.40958986 1 -0.210768 0 0.020591 -0.053587 0 1.546688 0 +O O108 1 0.59781982 0.37935923 0.47842461 1 -1.139865 0 -0.299928 -0.52 0 2.377208 0 +O O109 1 0.41732895 0.61569564 0.53098586 1 -1.145799 0 -0.310067 -0.532153 0 2.30034 0 +O O110 1 0.46385364 0.39698361 0.46345901 1 -1.170608 0 -0.310931 -0.552947 0 2.451987 0 +O O111 1 0.55246530 0.61008386 0.50711715 1 -1.143609 0 -0.306164 -0.536824 0 2.424041 0 +O O112 1 0.56183570 0.46793103 0.58293879 1 -1.166881 0 -0.296866 -0.536403 0 2.347594 0 +O O113 1 0.43368213 0.55005164 0.41779267 1 -1.18289 0 -0.326151 -0.590211 0 2.462076 0 +O O114 1 0.42871443 0.45870306 0.57978113 1 -1.16645 0 -0.317162 -0.55907 0 2.42394 0 +O O115 1 0.56982886 0.51559865 0.40137069 1 -1.150529 0 -0.303163 -0.536779 0 2.289971 0 +O O116 1 0.36843374 0.64033082 0.14496012 1 -1.085763 0 -0.268444 -0.418801 0 2.074685 0 +O O117 1 0.38801590 0.35927876 0.85901001 1 -1.093372 0 -0.274326 -0.429616 0 2.079244 0 +O O118 1 0.44926714 0.36540877 0.15904057 1 -1.096233 0 -0.267924 -0.424988 0 2.069175 0 +O O119 1 0.43425182 0.62128398 0.83997281 1 -1.112316 0 -0.276566 -0.444314 0 2.080722 0 +O O120 1 0.26927664 0.58088631 0.36794443 1 -1.068462 0 -0.257829 -0.428341 0 2.111934 0 +O O121 1 0.29066202 0.64440919 0.44855200 1 -1.096874 0 -0.315521 -0.445062 0 2.313405 0 +O O122 1 0.72104005 0.47945278 0.64240217 1 -1.076822 0 -0.261964 -0.425474 0 2.061061 0 +O O123 1 0.71081403 0.37968662 0.58242886 1 -1.133159 0 -0.321457 -0.461858 0 2.383063 0 +O O124 1 0.74767757 0.56674872 0.35514058 1 -1.089385 0 -0.269855 -0.440616 0 2.080454 0 +O O125 1 0.65258869 0.64694011 0.41030920 1 -1.125273 0 -0.317198 -0.439188 0 2.354649 0 +O O126 1 0.36266426 0.31650849 0.56197326 1 -1.101644 0 -0.261807 -0.440499 0 2.139659 0 +O O127 1 0.28946091 0.38945062 0.63311891 1 -1.118758 0 -0.32537 -0.472337 0 2.234595 0 +O O128 1 0.07904181 0.37850354 0.61548961 1 -1.112309 0 -0.269028 -0.473341 0 2.123428 0 +O O129 1 0.18306756 0.28581898 0.58109637 1 -1.093702 0 -0.315783 -0.465197 0 2.227909 0 +O O130 1 0.83848499 0.70364678 0.40843026 1 -1.104356 0 -0.27336 -0.456254 0 2.025381 0 +O O131 1 0.93229696 0.60150248 0.37470215 1 -1.110388 0 -0.319617 -0.481965 0 2.280189 0 +O O132 1 0.92167863 0.52253825 0.62842863 1 -1.092426 0 -0.268963 -0.442663 0 2.04954 0 +O O133 1 0.90135267 0.39438708 0.61599674 1 -1.114263 0 -0.33193 -0.486899 0 2.221181 0 +O O134 1 0.09041958 0.62678285 0.39868047 1 -1.093083 0 -0.278054 -0.472239 0 2.092574 0 +O O135 1 0.09157606 0.49627185 0.37691217 1 -1.107248 0 -0.324155 -0.468142 0 2.222323 0 +O O136 1 0.27199332 0.57282244 0.80910277 1 -1.12716 0 -0.292821 -0.480873 0 2.057214 0 +O O137 1 0.30561161 0.65080876 0.73024389 1 -1.114161 0 -0.329377 -0.482057 0 2.21927 0 +O O138 1 0.28300993 0.44811005 0.20780970 1 -1.142881 0 -0.297974 -0.490833 0 2.062811 0 +O O139 1 0.31418212 0.38002405 0.29303599 1 -1.107111 0 -0.333708 -0.486308 0 2.251396 0 +O O140 1 0.52214152 0.64916380 0.63370392 1 -1.116608 0 -0.268173 -0.446376 0 2.116672 0 +O O141 1 0.44623388 0.75602468 0.67651785 1 -1.099261 0 -0.332663 -0.485454 0 2.260149 0 +O O142 1 0.73554714 0.27551033 0.42544275 1 -1.115163 0 -0.297067 -0.476045 0 2.042934 0 +O O143 1 0.71433117 0.24434566 0.52182164 1 -1.120672 0 -0.345835 -0.492445 0 2.282614 0 +O O144 1 0.37330639 0.04088185 0.56016327 1 -1.117166 0 -0.29837 -0.479532 0 2.047702 0 +O O145 1 0.48285420 0.09967721 0.57315059 1 -1.098791 0 -0.326821 -0.470472 0 2.253014 0 +O O146 1 0.61401701 0.96293927 0.38204938 1 -1.078919 0 -0.290905 -0.469359 0 2.046043 0 +O O147 1 0.65282469 0.89084277 0.46492864 1 -1.119721 0 -0.32795 -0.476191 0 2.244439 0 diff --git a/qmof_database/relaxed_structures/qmof-b041a69.cif b/qmof_database/relaxed_structures/qmof-b041a69.cif new file mode 100644 index 0000000000000000000000000000000000000000..175f8be41739a528ac6db380634e700b71167088 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-b041a69.cif @@ -0,0 +1,89 @@ +# generated using pymatgen +data_Al2H15C26S2ClO10 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.30126673 +_cell_length_b 12.60781278 +_cell_length_c 15.13045892 +_cell_angle_alpha 83.07605583 +_cell_angle_beta 76.01039795 +_cell_angle_gamma 75.06043325 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Al2H15C26S2ClO10 +_chemical_formula_sum 'Al2 H15 C26 S2 Cl1 O10' +_cell_volume 1303.28926948 +_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 0.50473085 0.49480078 0.49866434 1 2.508316 0 0.425424 1.641895 0 2.498408 0 +Al Al1 1 0.00198311 0.49869439 0.49960039 1 2.51156 0 0.424413 1.648386 0 2.496334 0 +H H2 1 0.24178812 0.40778767 0.60041137 1 0.598096 0 0.32405 0.399908 0 0.896649 0 +H H3 1 0.72160506 0.62642313 0.43802995 1 0.607389 0 0.317451 0.39336 0 0.911948 0 +H H4 1 0.87363005 0.55248126 0.76784291 1 0.090804 0 0.106304 0.118327 0 1.000548 0 +H H5 1 0.35100512 0.45120344 0.77284882 1 0.071083 0 0.104265 0.114321 0 1.006979 0 +H H6 1 0.08110552 0.54553565 0.22841165 1 0.093615 0 0.107938 0.12071 0 0.999821 0 +H H7 1 0.69048104 0.44615292 0.23052915 1 0.091214 0 0.109495 0.12302 0 0.996009 0 +H H8 1 0.73591438 0.62700347 0.99911479 1 0.037379 0 0.099592 0.103101 0 0.964716 0 +H H9 1 0.94893323 0.56449562 0.92304111 1 0.05601 0 0.099847 0.104841 0 1.030003 0 +H H10 1 0.25404560 0.37542332 0.00928121 1 0.046615 0 0.099314 0.102879 0 0.964076 0 +H H11 1 0.11735417 0.44114102 0.92890513 1 0.044337 0 0.099284 0.104585 0 1.03307 0 +H H12 1 0.14926854 0.62716757 0.99145747 1 0.042797 0 0.0995 0.102403 0 0.965279 0 +H H13 1 0.99231588 0.56047602 0.07211394 1 0.022414 0 0.099454 0.105821 0 1.027656 0 +H H14 1 0.84552700 0.37591264 0.99874672 1 0.049059 0 0.099252 0.101902 0 0.965117 0 +H H15 1 0.92962524 0.43712710 0.07442227 1 0.045052 0 0.099797 0.105818 0 1.030103 0 +H H16 1 0.64428082 0.13539835 0.49074519 1 0.158347 0 0.118301 0.143036 0 0.985694 0 +C C17 1 0.84538526 0.30582152 0.49008045 1 1.627156 0 0.264808 0.658466 0 4.11219 0 +C C18 1 0.67155587 0.49777284 0.65964187 1 1.57022 0 0.267384 0.653515 0 4.056473 0 +C C19 1 0.16791189 0.68938677 0.50635007 1 1.639379 0 0.260144 0.672947 0 4.10041 0 +C C20 1 0.33255364 0.49526053 0.34004048 1 1.582181 0 0.27165 0.65679 0 4.058519 0 +C C21 1 0.81045869 0.55144133 0.96295562 1 -0.026796 0 -0.159929 -0.209085 0 3.957617 0 +C C22 1 0.21709909 0.45280781 0.96774806 1 -0.045551 0 -0.159503 -0.208921 0 3.960442 0 +C C23 1 0.14102395 0.54962925 0.03293702 1 -2.2e-05 0 -0.158866 -0.208128 0 3.956487 0 +C C24 1 0.81851179 0.45122584 0.03500814 1 -0.027594 0 -0.15958 -0.209547 0 3.958166 0 +C C25 1 0.74060616 0.53099123 0.80723433 1 0.026695 0 -0.088591 -0.162882 0 3.957517 0 +C C26 1 0.69155742 0.53174741 0.90195359 1 -0.085801 0 -0.00822 0.086562 0 4.010494 0 +C C27 1 0.44459849 0.47364716 0.81006938 1 -0.023379 0 -0.090325 -0.164322 0 3.961315 0 +C C28 1 0.39661554 0.47463837 0.90477471 1 -0.011305 0 -0.008242 0.085678 0 4.009054 0 +C C29 1 0.23159076 0.52536890 0.19029706 1 -0.033775 0 -0.086907 -0.161766 0 3.954523 0 +C C30 1 0.27793508 0.52789171 0.09542027 1 -0.039083 0 -0.008494 0.083659 0 4.009896 0 +C C31 1 0.57703577 0.46868386 0.19155147 1 0.051258 0 -0.086888 -0.161625 0 3.955085 0 +C C32 1 0.62177046 0.47107694 0.09669010 1 -0.121423 0 -0.010706 0.082298 0 4.010666 0 +C C33 1 0.61738007 0.50143962 0.76099357 1 -0.055551 0 -0.020179 -0.038841 0 4.006195 0 +C C34 1 0.52066406 0.50317712 0.94991008 1 -0.051366 0 -0.010638 -0.02404 0 3.991884 0 +C C35 1 0.38150809 0.49614018 0.23848117 1 -0.033891 0 -0.01853 -0.041259 0 4.010667 0 +C C36 1 0.47227281 0.50112038 0.04952024 1 0.003545 0 -0.009689 -0.017593 0 3.987905 0 +C C37 1 0.21890200 0.88688231 0.50342894 1 0.148305 0 0.003486 0.099102 0 4.099776 0 +C C38 1 0.79748600 0.11036507 0.49270007 1 0.057533 0 -0.087763 -0.130945 0 3.956923 0 +C C39 1 0.11146831 0.81008686 0.50485835 1 -0.158174 0 -0.027477 -0.194556 0 3.950966 0 +C C40 1 0.90779848 0.18502519 0.49139493 1 -0.224274 0 -0.01664 -0.119358 0 3.961809 0 +C C41 1 0.91136428 0.00144937 0.49694696 1 -0.159946 0 -0.022897 0.000821 0 4.072776 0 +C C42 1 0.10554871 0.99600607 0.49887728 1 -0.183986 0 -0.030098 -0.086245 0 4.093946 0 +S S43 1 0.87189454 0.87202024 0.50080253 1 0.290697 0 0.082753 0.137865 0 2.970037 0 +S S44 1 0.14913613 0.12419608 0.49523815 1 0.290113 0 0.089292 0.137984 0 2.788192 0 +Cl Cl45 1 0.45840322 0.85845880 0.50684300 1 -0.175972 0 0.014172 -0.046388 0 1.716797 0 +O O46 1 0.66765402 0.34903507 0.48889978 1 -1.255089 0 -0.231189 -0.574605 0 2.305664 0 +O O47 1 0.84776843 0.49963098 0.62161426 1 -1.267021 0 -0.240349 -0.607959 0 2.337288 0 +O O48 1 0.02782651 0.64474824 0.50713915 1 -1.253646 0 -0.242092 -0.603844 0 2.335052 0 +O O49 1 0.47164983 0.49283247 0.37842794 1 -1.265251 0 -0.234905 -0.594589 0 2.342277 0 +O O50 1 0.34544646 0.64291190 0.50550393 1 -1.247063 0 -0.235469 -0.591406 0 2.35135 0 +O O51 1 0.15545380 0.49845766 0.37915617 1 -1.264817 0 -0.234879 -0.594601 0 2.344856 0 +O O52 1 0.97918857 0.35376036 0.49158783 1 -1.255825 0 -0.233881 -0.589707 0 2.354354 0 +O O53 1 0.53734184 0.49155535 0.62079225 1 -1.261749 0 -0.238134 -0.607086 0 2.340346 0 +O O54 1 0.25510487 0.44623947 0.54051933 1 -1.412795 0 -0.463462 -0.971916 0 2.017269 0 +O O55 1 0.74910875 0.54930716 0.45926200 1 -1.420024 0 -0.462848 -0.968785 0 2.011959 0 diff --git a/qmof_database/relaxed_structures/qmof-bbbaa5a.cif b/qmof_database/relaxed_structures/qmof-bbbaa5a.cif new file mode 100644 index 0000000000000000000000000000000000000000..8f7ea5002d8a998f789ac82fa2cc281d174f616a --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-bbbaa5a.cif @@ -0,0 +1,237 @@ +# generated using pymatgen +data_Zn2H42C38N9O11 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.41218497 +_cell_length_b 12.51221331 +_cell_length_c 19.65857914 +_cell_angle_alpha 74.99866012 +_cell_angle_beta 82.15116180 +_cell_angle_gamma 81.42963324 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn2H42C38N9O11 +_chemical_formula_sum 'Zn4 H84 C76 N18 O22' +_cell_volume 2433.29587100 +_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 0.31511453 0.87517556 0.15048403 1 1.250338 0 0.696183 0.775927 0 2.427643 0 +Zn Zn1 1 0.68485379 0.12480525 0.84950782 1 1.250582 0 0.69623 0.775886 0 2.427726 0 +Zn Zn2 1 0.37162362 0.88012573 0.66599873 1 1.288379 0 0.694663 0.86735 0 2.328146 0 +Zn Zn3 1 0.62839030 0.11980185 0.33402576 1 1.288545 0 0.694874 0.867346 0 2.328551 0 +H H4 1 0.58348587 0.98958661 0.09909147 1 0.189002 0 0.135441 0.10945 0 1.045301 0 +H H5 1 0.41651083 0.01038980 0.90088113 1 0.189382 0 0.135473 0.109657 0 1.045098 0 +H H6 1 0.14952112 0.58003040 0.37776918 1 0.147899 0 0.119383 0.133523 0 1.000855 0 +H H7 1 0.85060585 0.42000289 0.62234550 1 0.14811 0 0.119608 0.133825 0 1.000657 0 +H H8 1 0.41428984 0.08107172 0.02071466 1 0.197408 0 0.134575 0.111334 0 1.042088 0 +H H9 1 0.58567174 0.91891746 0.97928245 1 0.197939 0 0.134545 0.111271 0 1.041926 0 +H H10 1 0.90411455 0.86852634 0.18042205 1 0.056802 0 0.11581 0.101249 0 0.97588 0 +H H11 1 0.09586922 0.13145430 0.81956356 1 0.05462 0 0.115732 0.101245 0 0.975679 0 +H H12 1 0.81980775 0.00470496 0.15989108 1 0.08486 0 0.111869 0.097472 0 0.974288 0 +H H13 1 0.18017920 0.99528147 0.84009284 1 0.085256 0 0.111956 0.097489 0 0.974085 0 +H H14 1 0.15204843 0.63773368 0.07341179 1 0.159558 0 0.119231 0.136508 0 1.00087 0 +H H15 1 0.84789917 0.36223410 0.92658426 1 0.159952 0 0.119085 0.13634 0 1.000978 0 +H H16 1 0.35026911 0.83200061 0.88640381 1 0.104101 0 0.107871 0.107599 0 1.025579 0 +H H17 1 0.64967740 0.16796051 0.11359646 1 0.103516 0 0.107903 0.107605 0 1.025405 0 +H H18 1 0.78433030 0.97456805 0.04051605 1 0.037742 0 0.089656 0.082937 0 1.049019 0 +H H19 1 0.21562511 0.02540713 0.95947668 1 0.038052 0 0.089608 0.082764 0 1.049423 0 +H H20 1 0.88417348 0.84550193 0.06055652 1 0.00949 0 0.089149 0.08671 0 0.978096 0 +H H21 1 0.11578738 0.15447570 0.93943081 1 0.010078 0 0.08921 0.086865 0 0.978107 0 +H H22 1 0.10459813 0.59802519 0.86587047 1 0.153192 0 0.115619 0.134751 0 1.024856 0 +H H23 1 0.89531228 0.40194637 0.13413594 1 0.15398 0 0.115516 0.13473 0 1.024967 0 +H H24 1 0.53968813 0.42878074 0.94583873 1 0.026977 0 0.088928 0.085743 0 0.984339 0 +H H25 1 0.46024555 0.57122968 0.05414841 1 0.027119 0 0.088868 0.085672 0 0.984311 0 +H H26 1 0.39747848 0.52452412 0.94710439 1 0.020723 0 0.082795 0.074151 0 1.018898 0 +H H27 1 0.60245112 0.47547298 0.05289387 1 0.021088 0 0.082749 0.07402 0 1.018995 0 +H H28 1 0.97204516 0.07230377 0.05383165 1 0.002508 0 0.082337 0.071153 0 1.011218 0 +H H29 1 0.02790237 0.92768504 0.94613098 1 0.003177 0 0.082346 0.071005 0 1.011079 0 +H H30 1 0.07268084 0.94392798 0.06543896 1 0.032836 0 0.086405 0.0836 0 1.010742 0 +H H31 1 0.92728364 0.05607386 0.93452688 1 0.033567 0 0.086464 0.083662 0 1.010459 0 +H H32 1 0.24880697 0.36051132 0.96864965 1 0.038121 0 0.10563 0.081192 0 0.979386 0 +H H33 1 0.75113499 0.63947226 0.03135444 1 0.038272 0 0.105611 0.081099 0 0.979223 0 +H H34 1 0.39932044 0.27581044 0.95849742 1 0.091922 0 0.11522 0.098784 0 0.976003 0 +H H35 1 0.60062431 0.72418147 0.04149951 1 0.092091 0 0.11511 0.098636 0 0.976122 0 +H H36 1 0.46454713 0.31922770 0.06759698 1 0.027019 0 0.092489 0.092541 0 1.001101 0 +H H37 1 0.53541978 0.68077230 0.93238728 1 0.026746 0 0.092428 0.092536 0 1.001055 0 +H H38 1 0.32106573 0.41444747 0.06919272 1 0.050177 0 0.091917 0.091225 0 0.998581 0 +H H39 1 0.67889690 0.58553335 0.93080872 1 0.050796 0 0.091819 0.091111 0 0.99862 0 +H H40 1 0.76456855 0.69098333 0.46799675 1 0.126669 0 0.116625 0.126835 0 1.008545 0 +H H41 1 0.23555352 0.30905834 0.53211694 1 0.126448 0 0.11648 0.126814 0 1.008904 0 +H H42 1 0.11864016 0.29390849 0.10618485 1 0.173141 0 0.12089 0.12975 0 1.057564 0 +H H43 1 0.88132084 0.70607815 0.89381831 1 0.17289 0 0.120883 0.129729 0 1.057811 0 +H H44 1 0.48880431 0.85472425 0.51054998 1 0.220233 0 0.141149 0.126075 0 1.031134 0 +H H45 1 0.51130195 0.14518699 0.48948334 1 0.22027 0 0.141085 0.126012 0 1.031122 0 +H H46 1 0.49700932 0.70311848 0.25862487 1 0.168468 0 0.122188 0.129826 0 1.025901 0 +H H47 1 0.50295998 0.29686827 0.74134966 1 0.16857 0 0.122259 0.129933 0 1.025969 0 +H H48 1 0.75955937 0.73481681 0.25740289 1 0.098918 0 0.127185 0.129833 0 1.001617 0 +H H49 1 0.24039766 0.26518653 0.74259685 1 0.098403 0 0.127125 0.129757 0 1.001873 0 +H H50 1 0.13413366 0.77123663 0.63150071 1 0.142404 0 0.118084 0.125088 0 1.023048 0 +H H51 1 0.86578437 0.22891254 0.36840660 1 0.142141 0 0.11804 0.125079 0 1.023246 0 +H H52 1 0.48395021 0.79058296 0.40684626 1 0.124687 0 0.110548 0.098243 0 1.020017 0 +H H53 1 0.51607660 0.20955437 0.59310249 1 0.125941 0 0.110725 0.098548 0 1.019449 0 +H H54 1 0.32910282 0.78747323 0.37876552 1 0.046593 0 0.10488 0.08748 0 0.991476 0 +H H55 1 0.67093987 0.21262064 0.62118755 1 0.045439 0 0.104812 0.087436 0 0.991407 0 +H H56 1 0.58387264 0.59374485 0.49388886 1 0.002838 0 0.084909 0.076772 0 1.005384 0 +H H57 1 0.41623033 0.40637903 0.50604761 1 0.007858 0 0.084841 0.076902 0 1.005288 0 +H H58 1 0.43005886 0.58025803 0.54390756 1 0.006603 0 0.088396 0.082102 0 0.991066 0 +H H59 1 0.57005341 0.41985323 0.45603178 1 0.004714 0 0.088374 0.082084 0 0.991363 0 +H H60 1 0.15010392 0.71150143 0.50219469 1 0.149082 0 0.116868 0.119797 0 1.049612 0 +H H61 1 0.84983147 0.28877491 0.49767233 1 0.153544 0 0.116884 0.119915 0 1.049756 0 +H H62 1 0.32860969 0.59049842 0.43288235 1 0.061601 0 0.090871 0.093208 0 1.030881 0 +H H63 1 0.67150209 0.40959288 0.56706179 1 0.060692 0 0.090882 0.093255 0 1.030571 0 +H H64 1 0.48006701 0.60963009 0.38252364 1 0.041406 0 0.095826 0.097659 0 0.975347 0 +H H65 1 0.52004033 0.39050619 0.61741405 1 0.04223 0 0.095653 0.097293 0 0.975643 0 +H H66 1 0.87833523 0.84668682 0.55521499 1 0.035297 0 0.10099 0.112194 0 0.986148 0 +H H67 1 0.12169450 0.15329539 0.44480654 1 0.035354 0 0.100922 0.112172 0 0.986238 0 +H H68 1 0.82859126 0.98708260 0.51024250 1 0.048119 0 0.100477 0.11168 0 1.011324 0 +H H69 1 0.17142511 0.01288825 0.48976867 1 0.047909 0 0.100416 0.111608 0 1.011443 0 +H H70 1 0.71283123 0.88831436 0.53477265 1 0.133463 0 0.110639 0.14028 0 1.032578 0 +H H71 1 0.28720061 0.11164879 0.46523859 1 0.13494 0 0.110693 0.140267 0 1.03265 0 +H H72 1 0.90604285 0.05383174 0.59744591 1 0.046237 0 0.100934 0.109563 0 1.008243 0 +H H73 1 0.09392993 0.94618632 0.40255532 1 0.046353 0 0.100896 0.109476 0 1.008449 0 +H H74 1 0.95067109 0.92081671 0.65387811 1 0.078196 0 0.107852 0.126503 0 0.979719 0 +H H75 1 0.04932103 0.07921099 0.34613025 1 0.077911 0 0.107909 0.126625 0 0.979574 0 +H H76 1 0.83798333 0.02198936 0.68718736 1 0.105586 0 0.105819 0.123017 0 1.057089 0 +H H77 1 0.16198718 0.97803124 0.31281211 1 0.105577 0 0.105731 0.122911 0 1.056835 0 +H H78 1 0.53342707 0.03901926 0.71304645 1 0.080702 0 0.10548 0.162622 0 1.001255 0 +H H79 1 0.46656719 0.96095459 0.28693743 1 0.080993 0 0.105494 0.162604 0 1.001173 0 +H H80 1 0.68603657 0.98434365 0.74696263 1 0.065664 0 0.094686 0.142819 0 1.061577 0 +H H81 1 0.31394206 0.01564190 0.25304292 1 0.06555 0 0.094623 0.142703 0 1.0618 0 +H H82 1 0.55853883 0.89793683 0.76038557 1 0.076378 0 0.108471 0.176472 0 0.981412 0 +H H83 1 0.44144799 0.10204606 0.23962692 1 0.076849 0 0.108399 0.176346 0 0.981642 0 +H H84 1 0.95627070 0.90345013 0.28695569 1 0.092868 0 0.110585 0.117395 0 1.021204 0 +H H85 1 0.04372661 0.09649276 0.71305231 1 0.092364 0 0.110469 0.117228 0 1.021387 0 +H H86 1 0.10156266 0.07398135 0.18282323 1 0.127232 0 0.123155 0.123672 0 0.999028 0 +H H87 1 0.89838807 0.92600054 0.81716978 1 0.126969 0 0.123096 0.123688 0 0.998828 0 +C C88 1 0.18202194 0.76350311 0.27362613 1 1.567958 0 0.196353 0.555364 0 4.243037 0 +C C89 1 0.81801456 0.23646319 0.72639798 1 1.565667 0 0.196737 0.555847 0 4.241972 0 +C C90 1 0.59318663 0.91543608 0.14242971 1 0.930716 0 0.141957 0.086025 0 3.882817 0 +C C91 1 0.40679763 0.08454792 0.85754972 1 0.93226 0 0.141959 0.085772 0 3.88283 0 +C C92 1 0.30866722 0.80368205 0.02889310 1 1.580561 0 0.203116 0.563239 0 4.229139 0 +C C93 1 0.69128635 0.19628558 0.97111168 1 1.579944 0 0.203059 0.563075 0 4.228761 0 +C C94 1 0.25444686 0.74285352 0.98448997 1 -0.033688 0 -0.012174 -0.016689 0 3.967923 0 +C C95 1 0.74549404 0.25712182 0.01550791 1 -0.033997 0 -0.012121 -0.016784 0 3.968214 0 +C C96 1 0.06528646 0.64270350 0.37856283 1 -0.005964 0 -0.068526 -0.142747 0 3.934172 0 +C C97 1 0.93482644 0.35731674 0.62154640 1 -0.00763 0 -0.068637 -0.14326 0 3.934647 0 +C C98 1 0.33040771 0.10596053 0.05466542 1 0.943133 0 0.143197 0.089935 0 3.912338 0 +C C99 1 0.66954758 0.89402457 0.94533334 1 0.942703 0 0.143419 0.090001 0 3.912465 0 +C C100 1 0.82995694 0.92219404 0.14840641 1 0.295535 0 -0.04709 -0.058587 0 3.860161 0 +C C101 1 0.17002706 0.07779323 0.85158167 1 0.297178 0 -0.047119 -0.058453 0 3.859986 0 +C C102 1 0.17318066 0.66063530 0.01615040 1 -0.050926 0 -0.069874 -0.140433 0 3.908545 0 +C C103 1 0.82675861 0.33934587 0.98384921 1 -0.050401 0 -0.069808 -0.140145 0 3.908456 0 +C C104 1 0.28453962 0.76962195 0.91102172 1 -0.019057 0 -0.070198 -0.10587 0 3.93347 0 +C C105 1 0.71541134 0.23033413 0.08897699 1 -0.020958 0 -0.070282 -0.105685 0 3.933284 0 +C C106 1 0.86715794 0.93007363 0.06959734 1 0.001103 0 -0.167866 -0.174501 0 3.957475 0 +C C107 1 0.13280677 0.06990397 0.93038717 1 0.001088 0 -0.16795 -0.174773 0 3.95829 0 +C C108 1 0.14671523 0.63616963 0.89987083 1 -0.02085 0 -0.073667 -0.161579 0 3.937566 0 +C C109 1 0.85320292 0.36380184 0.10013247 1 -0.020462 0 -0.074047 -0.162196 0 3.93774 0 +C C110 1 0.25232121 0.75612960 0.78918176 1 1.597674 0 0.197405 0.5711 0 4.230112 0 +C C111 1 0.74765973 0.24380280 0.21081647 1 1.596376 0 0.197502 0.571257 0 4.229738 0 +C C112 1 0.95762507 0.62636442 0.42905325 1 0.204228 0 0.08281 0.096688 0 4.024012 0 +C C113 1 0.04251529 0.37367034 0.57106017 1 0.208018 0 0.082838 0.097134 0 4.023721 0 +C C114 1 0.12045207 0.60687586 0.97389190 1 0.211814 0 0.084965 0.094646 0 3.971756 0 +C C115 1 0.87947385 0.39310380 0.02611253 1 0.212175 0 0.084984 0.09454 0 3.971938 0 +C C116 1 0.46638312 0.46693439 0.98137903 1 -0.010253 0 -0.166725 -0.139284 0 3.942836 0 +C C117 1 0.53355427 0.53306181 0.01861421 1 -0.043698 0 -0.166579 -0.138959 0 3.942891 0 +C C118 1 0.98660401 0.99096413 0.04013198 1 -0.022884 0 -0.168087 -0.131908 0 3.924961 0 +C C119 1 0.01335697 0.00901861 0.95983824 1 0.009831 0 -0.168192 -0.131618 0 3.924456 0 +C C120 1 0.32915799 0.30904425 0.99719733 1 0.278728 0 -0.048405 -0.054544 0 3.881265 0 +C C121 1 0.67079757 0.69094668 0.00280047 1 0.279141 0 -0.048338 -0.054435 0 3.881057 0 +C C122 1 0.39496311 0.37675155 0.03386000 1 0.005214 0 -0.166028 -0.174094 0 3.945006 0 +C C123 1 0.60498537 0.62324117 0.96613296 1 0.004941 0 -0.165822 -0.173989 0 3.944864 0 +C C124 1 0.06456964 0.74344530 0.32709495 1 0.015981 0 -0.01677 -0.023495 0 3.979734 0 +C C125 1 0.93552507 0.25654233 0.67296652 1 0.011232 0 -0.016887 -0.023411 0 3.980506 0 +C C126 1 0.22950808 0.71808266 0.86884108 1 0.035535 0 -0.010611 -0.007761 0 3.955776 0 +C C127 1 0.77044004 0.28186513 0.13116175 1 0.037042 0 -0.010297 -0.007543 0 3.955739 0 +C C128 1 0.84813387 0.80622970 0.37680328 1 -0.013763 0 -0.017477 -0.024845 0 3.981963 0 +C C129 1 0.15196903 0.19373866 0.62326426 1 -0.012577 0 -0.017712 -0.025291 0 3.9831 0 +C C130 1 0.84854300 0.70604895 0.42870155 1 0.005875 0 -0.070726 -0.142875 0 3.927489 0 +C C131 1 0.15158595 0.29396533 0.57139470 1 0.004976 0 -0.0702 -0.14263 0 3.927866 0 +C C132 1 0.17528718 0.21616344 0.10046758 1 0.244877 0 -0.000582 -0.108112 0 3.90352 0 +C C133 1 0.82467517 0.78381909 0.89952852 1 0.243598 0 -0.000476 -0.108199 0 3.903677 0 +C C134 1 0.39379107 0.82549825 0.52698930 1 0.961783 0 0.1493 0.102486 0 3.870775 0 +C C135 1 0.60627040 0.17449120 0.47300421 1 0.958669 0 0.149467 0.1026 0 3.870741 0 +C C136 1 0.55514082 0.76623090 0.22593142 1 0.313579 0 -0.001876 -0.041321 0 3.992211 0 +C C137 1 0.44483440 0.23375572 0.77404828 1 0.314059 0 -0.0021 -0.041827 0 3.992908 0 +C C138 1 0.64523729 0.93129113 0.65441293 1 1.337519 0 0.252796 0.529252 0 4.005864 0 +C C139 1 0.35478093 0.06864809 0.34560171 1 1.3372 0 0.252904 0.529414 0 4.005557 0 +C C140 1 0.68352844 0.78111311 0.22524675 1 0.39985 0 0.003977 -0.105198 0 3.925927 0 +C C141 1 0.31644312 0.21888097 0.77474218 1 0.399395 0 0.004057 -0.10485 0 3.926353 0 +C C142 1 0.20696362 0.78275014 0.58603247 1 0.371341 0 -0.006687 -0.051769 0 4.024357 0 +C C143 1 0.79300115 0.21736747 0.41389470 1 0.373729 0 -0.006627 -0.051517 0 4.023849 0 +C C144 1 0.39338176 0.75119198 0.42089518 1 0.247243 0 -0.054723 -0.067759 0 3.863701 0 +C C145 1 0.60666685 0.24890929 0.57905776 1 0.248293 0 -0.054593 -0.06791 0 3.863347 0 +C C146 1 0.48910382 0.56301946 0.49611649 1 0.020276 0 -0.167315 -0.138113 0 3.942405 0 +C C147 1 0.51101614 0.43707670 0.50382828 1 -0.012215 0 -0.167283 -0.138292 0 3.94245 0 +C C148 1 0.21365312 0.75415264 0.52262294 1 0.302188 0 -0.004333 -0.110471 0 3.93898 0 +C C149 1 0.78632509 0.24602141 0.47728591 1 0.297381 0 -0.004271 -0.110493 0 3.939079 0 +C C150 1 0.42068781 0.62471732 0.43066359 1 -0.013012 0 -0.16516 -0.173821 0 3.935994 0 +C C151 1 0.57941591 0.37538567 0.56928792 1 -0.014404 0 -0.165101 -0.17342 0 3.935561 0 +C C152 1 0.79704788 0.91449464 0.55078781 1 0.256534 0 -0.138539 -0.272913 0 3.896605 0 +C C153 1 0.20297539 0.08548358 0.44922367 1 0.255049 0 -0.138506 -0.272908 0 3.896797 0 +C C154 1 0.86940597 0.98742939 0.64118864 1 0.235606 0 -0.133611 -0.273073 0 3.902863 0 +C C155 1 0.13057668 0.01258768 0.35881607 1 0.236181 0 -0.13363 -0.273227 0 3.902637 0 +C C156 1 0.60666841 0.96519776 0.72288274 1 -0.072885 0 -0.242396 -0.529472 0 3.902226 0 +C C157 1 0.39332352 0.03477349 0.27712005 1 -0.073571 0 -0.242277 -0.529228 0 3.902433 0 +C C158 1 0.95645398 0.82459135 0.32659829 1 -0.029654 0 -0.075246 -0.1149 0 3.941099 0 +C C159 1 0.04359705 0.17536960 0.67344643 1 -0.026559 0 -0.075106 -0.114654 0 3.940796 0 +C C160 1 0.16902398 0.10780162 0.13803260 1 0.419486 0 -0.002467 -0.034431 0 4.000173 0 +C C161 1 0.83092725 0.89218441 0.86196123 1 0.420958 0 -0.002499 -0.03447 0 3.999896 0 +C C162 1 0.73257675 0.89459806 0.37628894 1 1.577445 0 0.198979 0.560905 0 4.254159 0 +C C163 1 0.26746237 0.10535049 0.62377040 1 1.579462 0 0.19927 0.561116 0 4.254056 0 +N N164 1 0.26679369 0.03979831 0.10901884 1 -1.241808 0 -0.363534 -0.300378 0 3.618506 0 +N N165 1 0.73316395 0.96019174 0.89098098 1 -1.242237 0 -0.363833 -0.30057 0 3.618323 0 +N N166 1 0.31993414 0.82733793 0.58792102 1 -1.256156 0 -0.363778 -0.304597 0 3.641568 0 +N N167 1 0.68008728 0.17266048 0.41206138 1 -1.258098 0 -0.363782 -0.304673 0 3.641388 0 +N N168 1 0.50003387 0.85084610 0.17393577 1 -1.21931 0 -0.361177 -0.293195 0 3.638674 0 +N N169 1 0.49994750 0.14913716 0.82603892 1 -1.220394 0 -0.361034 -0.292619 0 3.638815 0 +N N170 1 0.27749512 0.21325821 0.04772409 1 -1.226983 0 -0.242145 0.045657 0 3.770509 0 +N N171 1 0.72247520 0.78673163 0.95227886 1 -1.226614 0 -0.242066 0.04611 0 3.770579 0 +N N172 1 0.70583736 0.87531513 0.17229866 1 -1.245536 0 -0.237379 0.055111 0 3.763984 0 +N N173 1 0.29414058 0.12468220 0.82768875 1 -1.245918 0 -0.237321 0.054801 0 3.764251 0 +N N174 1 0.94914341 0.52188906 0.48133008 1 -0.04598 0 0.007429 0.260774 0 3.898714 0 +N N175 1 0.05101524 0.47813880 0.51878357 1 -0.025863 0 0.008 0.261562 0 3.899839 0 +N N176 1 0.04587133 0.51723202 0.01453531 1 -0.034842 0 0.007473 0.249721 0 3.876919 0 +N N177 1 0.95402642 0.48275633 0.98547138 1 -0.012654 0 0.008041 0.249976 0 3.876266 0 +N N178 1 0.33231859 0.78157834 0.48613328 1 -1.238149 0 -0.243062 0.045341 0 3.75966 0 +N N179 1 0.66771832 0.21851481 0.51381627 1 -1.235196 0 -0.243441 0.044973 0 3.760089 0 +N N180 1 0.76365929 0.94490998 0.61845463 1 -1.188753 0 -0.272212 -0.013914 0 3.634045 0 +N N181 1 0.23634284 0.05508189 0.38154963 1 -1.188681 0 -0.272016 -0.013525 0 3.633732 0 +O O182 1 0.26975745 0.77732922 0.09557557 1 -1.1663 0 -0.328654 -0.536289 0 2.321736 0 +O O183 1 0.73018621 0.22265525 0.90441909 1 -1.16607 0 -0.32864 -0.536079 0 2.321016 0 +O O184 1 0.17447072 0.86191740 0.23017131 1 -1.177504 0 -0.341614 -0.569186 0 2.337304 0 +O O185 1 0.82555640 0.13805482 0.76985662 1 -1.17715 0 -0.342014 -0.569695 0 2.337206 0 +O O186 1 0.38445794 0.87568968 0.99993660 1 -1.196994 0 -0.325047 -0.579087 0 2.19892 0 +O O187 1 0.61550719 0.12426954 0.00006053 1 -1.197409 0 -0.325055 -0.579094 0 2.198932 0 +O O188 1 0.27656803 0.68959125 0.27403907 1 -1.158058 0 -0.319385 -0.531745 0 2.09793 0 +O O189 1 0.72343581 0.31034495 0.72596341 1 -1.157181 0 -0.319484 -0.531886 0 2.097473 0 +O O190 1 0.36245107 0.79687270 0.76582699 1 -1.165994 0 -0.344726 -0.57717 0 2.295666 0 +O O191 1 0.63759213 0.20295996 0.23416946 1 -1.165158 0 -0.344649 -0.576947 0 2.295517 0 +O O192 1 0.56272487 0.89031095 0.62955314 1 -1.159992 0 -0.304886 -0.51627 0 2.327565 0 +O O193 1 0.43732460 0.10956370 0.37048231 1 -1.160029 0 -0.305108 -0.516515 0 2.327534 0 +O O194 1 0.16618172 0.75022459 0.75251101 1 -1.1715 0 -0.332308 -0.548408 0 2.067573 0 +O O195 1 0.83379299 0.24977528 0.24747522 1 -1.170976 0 -0.332458 -0.548715 0 2.067248 0 +O O196 1 0.06685705 0.47445062 0.07891395 1 -0.52961 0 -0.173626 -0.383522 0 1.995921 0 +O O197 1 0.93303741 0.52555691 0.92108937 1 -0.530046 0 -0.173627 -0.383397 0 1.995314 0 +O O198 1 0.84445073 0.47603820 0.49170778 1 -0.51678 0 -0.175882 -0.395051 0 2.001209 0 +O O199 1 0.15570568 0.52397245 0.50837883 1 -0.516354 0 -0.175895 -0.395269 0 2.001944 0 +O O200 1 0.64205716 0.88104588 0.42543342 1 -1.172765 0 -0.319276 -0.559487 0 2.194929 0 +O O201 1 0.35801762 0.11888964 0.57463499 1 -1.174167 0 -0.319663 -0.559659 0 2.19462 0 +O O202 1 0.73850571 0.98063156 0.32318309 1 -1.184554 0 -0.33712 -0.570001 0 2.330047 0 +O O203 1 0.26150692 0.01928506 0.67686362 1 -1.18537 0 -0.336991 -0.569982 0 2.329053 0 diff --git a/qmof_database/relaxed_structures/qmof-bdb947d.cif b/qmof_database/relaxed_structures/qmof-bdb947d.cif new file mode 100644 index 0000000000000000000000000000000000000000..82b79d682454be31977af09735abbd3d7c60df2f --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-bdb947d.cif @@ -0,0 +1,154 @@ +# generated using pymatgen +data_GdH16C27N2O7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.55035508 +_cell_length_b 10.71661759 +_cell_length_c 11.81680000 +_cell_angle_alpha 76.85980073 +_cell_angle_beta 83.01916536 +_cell_angle_gamma 65.83007190 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural GdH16C27N2O7 +_chemical_formula_sum 'Gd2 H32 C54 N4 O14' +_cell_volume 1186.40627827 +_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 +Gd Gd0 1 0.98946044 0.25134823 0.09996474 1 0 2.064275 0 1.913099 0 0 1.937395 0 2.328133 0 0 1.999166 0 2.262794 0 2.153102 0 1.489934 1.890405 0 2.379288 0 +Gd Gd1 1 0.01053886 0.74865009 0.90003738 1 0 2.064344 0 1.912942 0 0 1.937433 0 2.328023 0 0 1.999216 0 2.262653 0 2.153103 0 1.48997 1.890448 0 2.379168 0 +H H2 1 0.21236871 0.40579677 0.96605105 1 0 0.083513 0 0.968914 0 0 0.08824 0 1.038796 0 0 0.090991 0 1.036072 0 0.12357 0 0.126827 0.086291 0 1.040644 0 +H H3 1 0.78763072 0.59420364 0.03394977 1 0 0.083547 0 0.968943 0 0 0.088288 0 1.038796 0 0 0.091042 0 1.036073 0 0.123589 0 0.126844 0.086337 0 1.040646 0 +H H4 1 0.46016803 0.36111074 0.92738517 1 0 0.105635 0 0.960118 0 0 0.115234 0 1.018859 0 0 0.118528 0 1.01745 0 0.110178 0 0.108192 0.112988 0 1.019799 0 +H H5 1 0.53983140 0.63888967 0.07261481 1 0 0.105652 0 0.960109 0 0 0.115237 0 1.018862 0 0 0.118531 0 1.017453 0 0.110174 0 0.108196 0.112992 0 1.019802 0 +H H6 1 0.64195154 0.14005246 0.03623367 1 0 0.122931 0 0.942918 0 0 0.132289 0 1.001756 0 0 0.136083 0 0.998546 0 0.119553 0 0.114355 0.129485 0 1.004189 0 +H H7 1 0.35804789 0.85994795 0.96376631 1 0 0.122932 0 0.942923 0 0 0.132287 0 1.001759 0 0 0.136081 0 0.998548 0 0.11955 0 0.114357 0.129483 0 1.004193 0 +H H8 1 0.69310325 0.91432802 0.17362239 1 0 0.117233 0 0.945749 0 0 0.126994 0 1.005794 0 0 0.130086 0 1.004405 0 0.092301 0 0.109314 0.124542 0 1.007267 0 +H H9 1 0.30689850 0.08567135 0.82637839 1 0 0.117227 0 0.945778 0 0 0.126976 0 1.005839 0 0 0.130066 0 1.004455 0 0.092319 0 0.109298 0.12453 0 1.007304 0 +H H10 1 0.60947454 0.74934371 0.31210728 1 0 0.092621 0 0.975329 0 0 0.101394 0 1.041148 0 0 0.103075 0 1.042783 0 0.08317 0 0.098562 0.100437 0 1.039586 0 +H H11 1 0.39052584 0.25065670 0.68789259 1 0 0.09263 0 0.975272 0 0 0.101371 0 1.041117 0 0 0.103051 0 1.042753 0 0.083176 0 0.098543 0.100413 0 1.039557 0 +H H12 1 0.40916356 0.69393207 0.41316241 1 0 0.09845 0 0.926935 0 0 0.113465 0 0.978361 0 0 0.116219 0 0.976888 0 0.08755 0 0.111081 0.111391 0 0.979664 0 +H H13 1 0.59083546 0.30606938 0.58683740 1 0 0.098506 0 0.926985 0 0 0.11354 0 0.978375 0 0 0.116297 0 0.976902 0 0.087526 0 0.111111 0.111466 0 0.97968 0 +H H14 1 0.15115541 0.76937221 0.44667507 1 0 0.108981 0 0.948454 0 0 0.120721 0 1.0051 0 0 0.123582 0 1.004966 0 0.089612 0 0.109776 0.118643 0 1.005329 0 +H H15 1 0.84884443 0.23062715 0.55332508 1 0 0.109028 0 0.948401 0 0 0.120736 0 1.005087 0 0 0.123599 0 1.004952 0 0.089659 0 0.109775 0.118658 0 1.005315 0 +H H16 1 0.99320711 0.99979910 0.33202133 1 0 0.084176 0 0.946992 0 0 0.092358 0 1.012041 0 0 0.09541 0 1.00895 0 0.082188 0 0.122533 0.09003 0 1.014472 0 +H H17 1 0.00679410 0.00019922 0.66797973 1 0 0.084185 0 0.946968 0 0 0.092368 0 1.012022 0 0 0.095421 0 1.008928 0 0.082185 0 0.122531 0.09004 0 1.014454 0 +H H18 1 0.69820245 0.13333109 0.40458183 1 0 0.096479 0 0.954176 0 0 0.105846 0 1.0158 0 0 0.108974 0 1.013817 0 0.084874 0 0.102391 0.103577 0 1.017296 0 +H H19 1 0.30179862 0.86666514 0.59541798 1 0 0.096451 0 0.95425 0 0 0.105827 0 1.01586 0 0 0.108945 0 1.013888 0 0.084891 0 0.10237 0.103557 0 1.017359 0 +H H20 1 0.47307244 0.11664241 0.48772393 1 0 0.109755 0 0.95517 0 0 0.120398 0 1.016094 0 0 0.123772 0 1.014842 0 0.056657 0 0.103977 0.118066 0 1.016925 0 +H H21 1 0.52692686 0.88335591 0.51227649 1 0 0.109745 0 0.955189 0 0 0.120388 0 1.016111 0 0 0.123763 0 1.014861 0 0.05673 0 0.103967 0.118055 0 1.016944 0 +H H22 1 0.25068035 0.46347181 0.22177960 1 0 0.125457 0 0.9487 0 0 0.136308 0 1.005784 0 0 0.139242 0 1.004987 0 0.119835 0 0.111579 0.134176 0 1.006598 0 +H H23 1 0.74931962 0.53652964 0.77822095 1 0 0.125462 0 0.948705 0 0 0.136298 0 1.005804 0 0 0.139232 0 1.005008 0 0.11984 0 0.111574 0.134165 0 1.006618 0 +H H24 1 0.47457728 0.47741520 0.13911643 1 0 0.101086 0 0.950732 0 0 0.113047 0 1.007735 0 0 0.116481 0 1.004934 0 0.108169 0 0.108518 0.110476 0 1.009939 0 +H H25 1 0.52542215 0.52258520 0.86088524 1 0 0.101076 0 0.950741 0 0 0.113037 0 1.007747 0 0 0.116471 0 1.004945 0 0.108162 0 0.108519 0.110467 0 1.009949 0 +H H26 1 0.23188532 0.49764293 0.46894131 1 0 0.105182 0 0.96009 0 0 0.116452 0 1.018822 0 0 0.119276 0 1.018943 0 0.06937 0 0.102277 0.11435 0 1.019043 0 +H H27 1 0.76811685 0.50235539 0.53105880 1 0 0.105207 0 0.960147 0 0 0.116484 0 1.01886 0 0 0.119308 0 1.018981 0 0.068942 0 0.102307 0.114394 0 1.019067 0 +H H28 1 0.12961140 0.57266794 0.65711253 1 0 0.109594 0 0.958934 0 0 0.117317 0 1.02148 0 0 0.120964 0 1.018526 0 0.125792 0 0.109764 0.11466 0 1.023652 0 +H H29 1 0.87038994 0.42733247 0.34288639 1 0 0.109594 0 0.95899 0 0 0.11732 0 1.021521 0 0 0.120973 0 1.01857 0 0.125802 0 0.109772 0.114663 0 1.023695 0 +H H30 1 0.01352984 0.22173521 0.75770488 1 0 0.10026 0 0.950919 0 0 0.109539 0 1.01211 0 0 0.112496 0 1.010114 0 0.093611 0 0.107964 0.107237 0 1.013882 0 +H H31 1 0.98647055 0.77826519 0.24229415 1 0 0.100272 0 0.950926 0 0 0.109541 0 1.012128 0 0 0.112495 0 1.010135 0 0.093594 0 0.10797 0.107237 0 1.013901 0 +H H32 1 0.11376248 0.14772091 0.56700295 1 0 0.109424 0 0.944472 0 0 0.122082 0 1.001153 0 0 0.125633 0 0.999311 0 0.066844 0 0.10754 0.119537 0 1.002644 0 +H H33 1 0.88623695 0.85227950 0.43299703 1 0 0.109431 0 0.944473 0 0 0.12209 0 1.001152 0 0 0.12564 0 0.999311 0 0.066779 0 0.107548 0.119545 0 1.002643 0 +C C34 1 0.29073037 0.30931846 0.01032580 1 0 0.166173 0 3.672551 0 0 0.135236 0 3.93268 0 0 0.143698 0 3.948829 0 0.499842 0 0.069106 0.129802 0 3.921291 0 +C C35 1 0.70926961 0.69068299 0.98967475 1 0 0.166036 0 3.672677 0 0 0.135102 0 3.932769 0 0 0.14356 0 3.948925 0 0.499843 0 0.069049 0.129668 0 3.921379 0 +C C36 1 0.43238698 0.28343535 0.98903468 1 0 -0.106423 0 3.721838 0 0 -0.118735 0 3.975189 0 0 -0.125675 0 3.996049 0 -0.028859 0 -0.077457 -0.113961 0 3.96069 0 +C C37 1 0.56761286 0.71656401 0.01096547 1 0 -0.106392 0 3.721894 0 0 -0.118705 0 3.975236 0 0 -0.125644 0 3.996097 0 -0.028877 0 -0.077446 -0.113931 0 3.960737 0 +C C38 1 0.53104929 0.16297749 0.04797072 1 0 -0.033881 0 3.644225 0 0 -0.058988 0 3.892912 0 0 -0.056545 0 3.910122 0 0.007567 0 -0.05612 -0.060414 0 3.881173 0 +C C39 1 0.46895096 0.83702083 0.95202790 1 0 -0.033882 0 3.644209 0 0 -0.058972 0 3.892873 0 0 -0.056528 0 3.910081 0 0.007607 0 -0.056116 -0.060398 0 3.881135 0 +C C40 1 0.48659236 0.06764027 0.12771156 1 0 0.029488 0 3.769473 0 0 0.045241 0 4.001803 0 0 0.042442 0 4.026695 0 -0.022779 0 0.003114 0.046917 0 3.985123 0 +C C41 1 0.51340844 0.93235909 0.87228848 1 0 0.029477 0 3.769418 0 0 0.045225 0 4.001745 0 0 0.042426 0 4.026636 0 -0.022787 0 0.003096 0.0469 0 3.985067 0 +C C42 1 0.58243953 0.93888854 0.19036162 1 0 -0.081692 0 3.716175 0 0 -0.105982 0 3.970376 0 0 -0.108217 0 3.993209 0 0.045352 0 -0.076885 -0.104354 0 3.955218 0 +C C43 1 0.41756126 0.06111082 0.80963758 1 0 -0.081701 0 3.716239 0 0 -0.105991 0 3.970425 0 0 -0.108227 0 3.993256 0 0.04537 0 -0.076871 -0.104367 0 3.955266 0 +C C44 1 0.53610051 0.84839312 0.26600130 1 0 -0.118153 0 3.766327 0 0 -0.139047 0 4.02219 0 0 -0.143811 0 4.047423 0 -0.094691 0 -0.090529 -0.135682 0 4.004544 0 +C C45 1 0.46390028 0.15160624 0.73399875 1 0 -0.118144 0 3.766428 0 0 -0.138997 0 4.022264 0 0 -0.143761 0 4.047498 0 -0.094703 0 -0.090508 -0.135634 0 4.00462 0 +C C46 1 0.39031686 0.88130842 0.28640722 1 0 0.026334 0 3.783517 0 0 0.042856 0 4.011666 0 0 0.040484 0 4.035887 0 -0.028594 0 -0.000197 0.044309 0 3.995219 0 +C C47 1 0.60968298 0.11869095 0.71359293 1 0 0.026383 0 3.783587 0 0 0.042911 0 4.011711 0 0 0.04054 0 4.035932 0 -0.028562 0 -0.000153 0.044365 0 3.995262 0 +C C48 1 0.33706217 0.79285840 0.36566332 1 0 -0.043 0 3.702152 0 0 -0.064616 0 3.944786 0 0 -0.062007 0 3.962913 0 -0.058753 0 -0.060793 -0.066391 0 3.932718 0 +C C49 1 0.66293684 0.20714305 0.63433564 1 0 -0.043136 0 3.702262 0 0 -0.06477 0 3.94488 0 0 -0.062166 0 3.963012 0 -0.058782 0 -0.060861 -0.066545 0 3.932811 0 +C C50 1 0.19500270 0.83382495 0.38395105 1 0 -0.125224 0 3.74547 0 0 -0.138397 0 3.998125 0 0 -0.145647 0 4.019882 0 -0.030525 0 -0.084183 -0.133613 0 3.983673 0 +C C51 1 0.80499536 0.16617650 0.61604886 1 0 -0.12526 0 3.745476 0 0 -0.138404 0 3.998147 0 0 -0.145655 0 4.019907 0 -0.030561 0 -0.084187 -0.13362 0 3.983694 0 +C C52 1 0.10611185 0.96217447 0.32066732 1 0 0.146774 0 3.711152 0 0 0.116423 0 3.9703 0 0 0.123765 0 3.987976 0 0.540023 0 0.05965 0.111712 0 3.958216 0 +C C53 1 0.89388758 0.03782594 0.67933351 1 0 0.146744 0 3.711062 0 0 0.116384 0 3.97021 0 0 0.123724 0 3.987889 0 0.540057 0 0.059634 0.111672 0 3.958128 0 +C C54 1 0.29223459 0.00882205 0.22588314 1 0 0.156672 0 3.725242 0 0 0.151291 0 3.964631 0 0 0.156624 0 3.984393 0 0.498869 0 0.126759 0.147908 0 3.950946 0 +C C55 1 0.70776662 0.99117627 0.77411792 1 0 0.156634 0 3.72526 0 0 0.151252 0 3.964654 0 0 0.156584 0 3.984416 0 0.498868 0 0.126728 0.147868 0 3.950967 0 +C C56 1 0.34127668 0.10230683 0.14369440 1 0 0.141541 0 3.744153 0 0 0.135934 0 3.985587 0 0 0.140226 0 4.006616 0 0.495589 0 0.122646 0.13304 0 3.971353 0 +C C57 1 0.65872275 0.89769357 0.85630557 1 0 0.141526 0 3.744125 0 0 0.135907 0 3.985574 0 0 0.140199 0 4.006604 0 0.495557 0 0.122646 0.133014 0 3.971339 0 +C C58 1 0.92660780 0.01017384 0.02684652 1 0 0.547637 0 3.95115 0 0 0.50805 0 4.249342 0 0 0.537987 0 4.240419 0 1.579681 0 0.21045 0.487694 0 4.254768 0 +C C59 1 0.07339313 0.98982761 0.97315562 1 0 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0 0.009252 0 -0.095081 -0.191088 0 3.969284 0 +C C72 1 0.47376095 0.40048977 0.21702897 1 0 -0.046282 0 3.741052 0 0 -0.06885 0 3.986877 0 0 -0.067253 0 4.007229 0 -0.058439 0 -0.077053 -0.069919 0 3.973541 0 +C C73 1 0.52623889 0.59950960 0.78297118 1 0 -0.04627 0 3.741125 0 0 -0.06888 0 3.986912 0 0 -0.067282 0 4.007264 0 -0.058136 0 -0.077082 -0.069948 0 3.973575 0 +C C74 1 0.17732563 0.31860466 0.50845905 1 0 0.292304 0 3.790947 0 0 0.281705 0 4.054676 0 0 0.294343 0 4.06948 0 0.480625 0 0.091914 0.2732 0 4.044454 0 +C C75 1 0.82267435 0.68139679 0.49153981 1 0 0.292377 0 3.790904 0 0 0.281752 0 4.054665 0 0 0.29439 0 4.069469 0 0.480648 0 0.09191 0.273245 0 4.044447 0 +C C76 1 0.18408606 0.43773995 0.53270649 1 0 -0.209629 0 3.77834 0 0 -0.228409 0 4.031346 0 0 -0.236277 0 4.052387 0 -0.100295 0 -0.106775 -0.223112 0 4.017119 0 +C C77 1 0.81591474 0.56225942 0.46729356 1 0 -0.209666 0 3.778434 0 0 -0.228449 0 4.03146 0 0 -0.236318 0 4.052505 0 -0.09987 0 -0.106759 -0.223165 0 4.017229 0 +C C78 1 0.12708462 0.47924261 0.63713151 1 0 -0.030876 0 3.727043 0 0 -0.052939 0 3.972276 0 0 -0.048776 0 3.989467 0 -0.01934 0 -0.075978 -0.055467 0 3.960522 0 +C C79 1 0.87291399 0.52075988 0.36286728 1 0 -0.0309 0 3.727219 0 0 -0.052976 0 3.972443 0 0 -0.048825 0 3.989645 0 -0.019327 0 -0.076048 -0.055508 0 3.960697 0 +C C80 1 0.06513194 0.40168614 0.71859494 1 0 -0.104023 0 3.754392 0 0 -0.084582 0 3.990204 0 0 -0.095093 0 4.012938 0 -0.003444 0 -0.025378 -0.077777 0 3.975095 0 +C C81 1 0.93486517 0.59831531 0.28140423 1 0 -0.10398 0 3.754325 0 0 -0.084485 0 3.990119 0 0 -0.094989 0 4.012858 0 -0.003474 0 -0.025367 -0.077686 0 3.975003 0 +C C82 1 0.05980378 0.28231095 0.69313381 1 0 -0.037995 0 3.746892 0 0 -0.061705 0 3.997687 0 0 -0.058158 0 4.016868 0 -0.009707 0 -0.07752 -0.063812 0 3.984863 0 +C C83 1 0.94019387 0.71769154 0.30686509 1 0 -0.037989 0 3.746899 0 0 -0.061698 0 3.997676 0 0 -0.058149 0 4.016857 0 -0.009681 0 -0.077502 -0.063802 0 3.984847 0 +C C84 1 0.11500012 0.24094493 0.58828750 1 0 -0.188808 0 3.747831 0 0 -0.210484 0 4.005156 0 0 -0.217436 0 4.024234 0 -0.05026 0 -0.100155 -0.206089 0 3.992349 0 +C C85 1 0.88499753 0.75905757 0.41171055 1 0 -0.18884 0 3.74792 0 0 -0.210514 0 4.005254 0 0 -0.217467 0 4.024334 0 -0.050225 0 -0.100178 -0.20612 0 3.992447 0 +C C86 1 0.00941440 0.44449991 0.83213745 1 0 0.726197 0 3.861654 0 0 0.677124 0 4.158468 0 0 0.713688 0 4.14656 0 1.553648 0 0.237989 0.652138 0 4.166115 0 +C C87 1 0.99058489 0.55550572 0.16786062 1 0 0.726263 0 3.86161 0 0 0.677103 0 4.158548 0 0 0.713654 0 4.146667 0 1.553645 0 0.238077 0.652139 0 4.166163 0 +N N88 1 0.24540085 0.22177485 0.08490294 1 0 -0.41638 0 3.231191 0 0 -0.370918 0 3.499136 0 0 -0.387678 0 3.517591 0 -1.247114 0 -0.372517 -0.359005 0 3.486472 0 +N N89 1 0.75459953 0.77822556 0.91509863 1 0 -0.41633 0 3.231149 0 0 -0.370862 0 3.499096 0 0 -0.387624 0 3.517555 0 -1.247129 0 -0.372519 -0.358948 0 3.486432 0 +N N90 1 0.15254363 0.04667303 0.24311163 1 0 -0.419596 0 3.234611 0 0 -0.374267 0 3.501027 0 0 -0.390494 0 3.519043 0 -1.234835 0 -0.374715 -0.362753 0 3.488389 0 +N N91 1 0.84745621 0.95332634 0.75688851 1 0 -0.419504 0 3.234528 0 0 -0.374169 0 3.500948 0 0 -0.390395 0 3.518962 0 -1.23486 0 -0.374655 -0.362653 0 3.488309 0 +O O92 1 0.84620479 0.23740797 0.27438280 1 0 -0.704369 0 1.967811 0 0 -0.663285 0 2.209606 0 0 -0.689251 0 2.199056 0 -1.188716 0 -0.39347 -0.64482 0 2.216173 0 +O O93 1 0.15379601 0.76259139 0.72561724 1 0 -0.704405 0 1.967796 0 0 -0.663327 0 2.209602 0 0 -0.689294 0 2.199046 0 -1.188682 0 -0.393475 -0.644861 0 2.21617 0 +O O94 1 0.73823079 0.38751014 0.11754536 1 0 -0.668738 0 1.947587 0 0 -0.624878 0 2.179449 0 0 -0.650547 0 2.170684 0 -1.182945 0 -0.371252 -0.606526 0 2.184889 0 +O O95 1 0.26176864 0.61249026 0.88245631 1 0 -0.668798 0 1.947565 0 0 -0.624937 0 2.179437 0 0 -0.65061 0 2.170673 0 -1.182982 0 -0.37128 -0.606584 0 2.184878 0 +O O96 1 0.22789801 0.27510457 0.40451639 1 0 -0.301502 0 2.295487 0 0 -0.238096 0 2.521583 0 0 -0.25481 0 2.522251 0 -1.094369 0 -0.157676 -0.226191 0 2.520518 0 +O O97 1 0.77210128 0.72489375 0.59548403 1 0 -0.301578 0 2.295551 0 0 -0.238149 0 2.521651 0 0 -0.25486 0 2.522314 0 -1.094353 0 -0.157665 -0.226239 0 2.520583 0 +O O98 1 0.01126036 0.55689505 0.84823990 1 0 -0.743 0 2.122995 0 0 -0.699316 0 2.397217 0 0 -0.72586 0 2.382302 0 -1.212662 0 -0.414244 -0.680264 0 2.407305 0 +O O99 1 0.98873989 0.44310327 0.15175873 1 0 -0.743128 0 2.122872 0 0 -0.699425 0 2.397137 0 0 -0.725966 0 2.382235 0 -1.212655 0 -0.414315 -0.680371 0 2.407196 0 +O O100 1 0.96349528 0.36654812 0.90852268 1 0 -0.727696 0 2.018895 0 0 -0.6794 0 2.273061 0 0 -0.705924 0 2.259325 0 -1.20529 0 -0.409941 -0.660316 0 2.282426 0 +O O101 1 0.03650183 0.63345333 0.09147818 1 0 -0.727668 0 2.019128 0 0 -0.679348 0 2.273351 0 0 -0.70585 0 2.25958 0 -1.205346 0 -0.409958 -0.660271 0 2.282706 0 +O O102 1 0.87421564 0.92955852 0.00898061 1 0 -0.648698 0 2.092124 0 0 -0.61201 0 2.340211 0 0 -0.636437 0 2.333554 0 -1.177896 0 -0.363978 -0.594526 0 2.344687 0 +O O103 1 0.12578611 0.07044084 0.99101763 1 0 -0.648583 0 2.092214 0 0 -0.611909 0 2.340327 0 0 -0.636331 0 2.333669 0 -1.177958 0 -0.363902 -0.594423 0 2.344798 0 +O O104 1 0.87051733 0.10655828 0.08455633 1 0 -0.647502 0 2.062759 0 0 -0.602798 0 2.299468 0 0 -0.627609 0 2.291152 0 -1.173669 0 -0.369209 -0.585211 0 2.305137 0 +O O105 1 0.12948375 0.89343796 0.91545110 1 0 -0.647535 0 2.062862 0 0 -0.60282 0 2.299596 0 0 -0.627633 0 2.291281 0 -1.173626 0 -0.369233 -0.585234 0 2.305264 0 diff --git a/qmof_database/relaxed_structures/qmof-c17855f.cif b/qmof_database/relaxed_structures/qmof-c17855f.cif new file mode 100644 index 0000000000000000000000000000000000000000..4708e48c219a8e95327e2879ee033ce78673f512 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-c17855f.cif @@ -0,0 +1,143 @@ +# generated using pymatgen +data_CoH20C28(NO2)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.67020220 +_cell_length_b 13.16140103 +_cell_length_c 14.00451549 +_cell_angle_alpha 61.94769966 +_cell_angle_beta 84.51062393 +_cell_angle_gamma 78.25559234 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CoH20C28(NO2)2 +_chemical_formula_sum 'Co2 H40 C56 N4 O8' +_cell_volume 1380.81349514 +_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 +Co Co0 1 0.20796611 0.30327015 0.18277805 1 1.22062 2.571101 0.678212 0.791767 2.817253 2.53008 2.53 +Co Co1 1 0.70798850 0.48634086 0.81690309 1 1.22212 2.57089 0.678316 0.790797 2.817129 2.533134 2.53 +H H2 1 0.46197168 0.01012543 0.82403841 1 0.057561 5.7e-05 0.101105 0.100386 2.5e-05 1.003834 0.0 +H H3 1 0.31550139 0.47094067 0.96342010 1 0.09103 0.001833 0.123994 0.100851 0.000512 0.989141 0.002 +H H4 1 0.56768095 0.19282313 0.75717631 1 0.07592 0.000429 0.10441 0.106507 0.00027 1.022919 0.0 +H H5 1 0.40432388 0.81212061 0.12482699 1 0.091963 5.5e-05 0.103512 0.097191 -1.9e-05 1.003114 0.0 +H H6 1 0.07509202 0.50949363 0.50528670 1 0.082798 0.000974 0.109361 0.115578 0.000448 0.997779 0.0 +H H7 1 0.79400552 0.88887580 0.53371962 1 0.046886 9.4e-05 0.100212 0.098523 1.6e-05 1.013875 0.0 +H H8 1 0.57485077 0.01515004 0.49489567 1 0.06339 0.000995 0.109302 0.1155 0.000448 0.997439 0.0 +H H9 1 0.03878535 0.40864261 0.89092147 1 0.131939 0.002852 0.116449 0.086644 0.001248 1.021405 0.002 +H H10 1 0.06667587 0.94966390 0.24306289 1 0.058189 0.000423 0.104198 0.106003 0.000267 1.02322 0.0 +H H11 1 0.26322745 0.67864109 0.18217535 1 0.066174 0.000769 0.109009 0.113558 0.000353 1.000396 0.0 +H H12 1 0.89755840 0.54545706 0.11707674 1 0.072315 0.000862 0.107154 0.116688 0.000263 1.026948 0.0 +H H13 1 0.19203512 0.95887699 0.39708524 1 0.124677 0.000236 0.101315 0.115181 0.000129 1.04452 0.0 +H H14 1 0.96155050 0.83370054 0.17608944 1 0.048754 5.6e-05 0.101229 0.100144 2.5e-05 1.004852 0.0 +H H15 1 0.69778363 0.38761408 0.23418203 1 0.082053 0.000457 0.098429 0.096515 0.000142 1.039209 0.0 +H H16 1 0.42665783 0.83564233 0.89454259 1 0.064004 -2.1e-05 0.100433 0.097571 -6e-06 1.016653 0.0 +H H17 1 0.02011759 0.09488629 0.84731013 1 0.068376 6e-05 0.105015 0.106656 1.9e-05 0.984787 0.0 +H H18 1 0.81403863 0.43455539 0.03623355 1 0.109886 0.001823 0.123609 0.100047 0.00051 0.989355 0.002 +H H19 1 0.12523304 0.20996793 0.91622514 1 0.098647 0.000402 0.100901 0.098369 0.000137 1.04851 0.0 +H H20 1 0.53888820 0.29956769 0.10903433 1 0.122789 0.002909 0.116502 0.086662 0.00125 1.021908 0.002 +H H21 1 0.39890154 0.66268381 0.88292304 1 0.120379 0.000841 0.106992 0.116475 0.000263 1.027625 0.0 +H H22 1 0.92567049 0.72996080 0.10560490 1 0.056777 -2.3e-05 0.100558 0.097637 -6e-06 1.016015 0.0 +H H23 1 0.80249185 0.19174458 0.18667052 1 0.095835 0.001027 0.112723 0.128532 0.000354 0.99414 0.0 +H H24 1 0.30242560 0.37808049 0.81357628 1 0.0859 0.001036 0.112742 0.128274 0.000355 0.99341 0.0 +H H25 1 0.46745433 0.40312318 0.65906819 1 0.115424 0.000105 0.104867 0.119788 3.8e-05 1.039856 0.0 +H H26 1 0.94558738 0.32210105 0.51428717 1 0.105566 0.000215 0.100127 0.102458 0.000117 1.014608 0.0 +H H27 1 0.44226161 0.41809357 0.32245885 1 0.06728 -5.7e-05 0.095576 0.09454 -0.000159 1.043957 0.0 +H H28 1 0.69239433 0.35726604 0.60245346 1 0.116811 0.000233 0.101568 0.115332 0.000127 1.044545 0.0 +H H29 1 0.62545763 0.12627455 0.08402572 1 0.103289 0.000415 0.10071 0.098728 0.000138 1.048315 0.0 +H H30 1 0.68441388 0.73598716 0.74908672 1 0.130685 0.001648 0.115784 0.090988 0.000516 1.037662 0.001 +H H31 1 0.51974252 0.94246635 0.15284538 1 0.073768 6.1e-05 0.104684 0.105916 1.9e-05 0.985148 0.0 +H H32 1 0.31986090 0.13376625 0.40542705 1 0.129881 0.001804 0.122683 0.100135 0.000444 0.988447 0.002 +H H33 1 0.76316880 0.86114347 0.81769975 1 0.084891 0.000764 0.10922 0.114102 0.000354 1.000221 0.0 +H H34 1 0.96727625 0.06230516 0.34140795 1 0.134893 9.9e-05 0.105084 0.119935 3.5e-05 1.039938 0.0 +H H35 1 0.94199480 0.74026311 0.67753971 1 0.089404 -5.4e-05 0.095684 0.095082 -0.000158 1.044645 0.0 +H H36 1 0.18455350 0.48489226 0.25049037 1 0.137464 0.001642 0.116085 0.091027 0.000519 1.039164 0.001 +H H37 1 0.19745530 0.62166415 0.76603935 1 0.088881 0.000459 0.098159 0.096645 0.000142 1.03852 0.0 +H H38 1 0.29435296 0.42352611 0.46604618 1 0.06304 9.7e-05 0.10008 0.098695 1.4e-05 1.012698 0.0 +H H39 1 0.82009249 0.53900946 0.59450553 1 0.13507 0.0018 0.122836 0.100348 0.00044 0.988798 0.002 +H H40 1 0.44523251 0.83550748 0.48535737 1 0.104396 0.000224 0.100234 0.102718 0.000121 1.013206 0.0 +H H41 1 0.90505743 0.93657214 0.87516216 1 0.071293 5.2e-05 0.103956 0.097848 -1.8e-05 1.002511 0.0 +C C42 1 0.69500449 0.38094435 0.31469279 1 -0.03345 0.000469 -0.09144 -0.095189 6.2e-05 4.004777 0.0 +C C43 1 0.55272622 0.39873026 0.36398153 1 -0.017963 -0.001479 -0.092956 -0.131951 -0.001631 3.963784 -0.001 +C C44 1 0.49998613 0.03365996 0.88186162 1 -0.050581 -0.000592 -0.087999 -0.12959 -0.000705 3.973988 0.0 +C C45 1 0.10227120 0.08745204 0.08384214 1 -0.106829 0.001157 -0.016673 -0.032248 0.000455 3.972622 0.001 +C C46 1 0.33701003 0.72094583 0.63083721 1 -0.059253 0.001161 -0.023987 -0.039178 0.000371 3.992368 0.001 +C C47 1 0.19851837 0.41245654 0.76215523 1 -0.018187 0.006738 -0.077515 -0.166226 0.003164 3.918478 0.005 +C C48 1 0.27861050 0.63581873 0.13073373 1 -0.061295 0.005949 -0.083477 -0.170199 0.002797 3.943886 0.005 +C C49 1 0.48532863 0.96138559 0.99396359 1 -0.015792 0.000238 -0.007456 0.10626 -0.000106 4.050395 0.001 +C C50 1 0.39483070 0.41270688 0.51389203 1 -0.074116 -0.006636 -0.081491 -0.110096 -0.006928 3.972536 -0.004 +C C51 1 0.04765693 0.85879166 0.53199076 1 -0.024276 -0.000523 -0.011964 0.111691 -0.000592 4.038695 0.0 +C C52 1 0.73291843 0.69843699 0.83022981 1 0.407232 -0.004955 0.035234 0.072043 -0.005279 3.978797 -0.003 +C C53 1 0.83399519 0.34447715 0.47289685 1 -0.052788 0.000578 -0.088388 -0.095831 0.000146 3.99746 0.001 +C C54 1 0.53108833 0.99699534 0.06586378 1 -0.034381 -0.002346 -0.082415 -0.121495 -0.002537 3.94644 -0.001 +C C55 1 0.65638128 0.28557066 0.87246611 1 1.516848 -0.002115 0.196179 0.546846 -0.002864 4.196176 -0.004 +C C56 1 0.92546437 0.89002584 0.96254266 1 -0.131915 -0.008267 -0.075442 -0.10191 -0.008607 3.97252 -0.005 +C C57 1 0.15577775 0.15779122 0.12766143 1 1.524187 -0.002084 0.197486 0.549491 -0.002787 4.19382 -0.004 +C C58 1 0.19162752 0.88521956 0.47796497 1 -0.024156 -0.000637 -0.090479 -0.134454 -0.000766 3.935016 0.0 +C C59 1 0.23315839 0.52858356 0.16941133 1 0.472068 -0.004994 0.034994 0.071584 -0.00526 3.979507 -0.003 +C C60 1 0.69197262 0.36416427 0.52173748 1 -0.002502 -0.000673 -0.091562 -0.135495 -0.000799 3.935662 0.0 +C C61 1 0.98531758 0.95493398 0.00619885 1 -0.001785 0.000264 -0.006792 0.108056 -9.4e-05 4.049299 0.001 +C C62 1 0.89839671 0.77898225 0.01929310 1 0.057615 0.002604 -0.091224 -0.13927 0.000919 3.988625 0.002 +C C63 1 0.80441105 0.52936171 0.99024185 1 0.470364 -0.005904 0.0452 0.090511 -0.006087 3.947966 -0.003 +C C64 1 0.86804952 0.02630468 0.39165638 1 -0.029569 0.001869 -0.092256 -0.145533 0.000656 3.962466 0.002 +C C65 1 0.54799172 0.39145768 0.46786039 1 -0.084337 -0.000519 -0.011197 0.111911 -0.000578 4.036972 0.0 +C C66 1 0.89445366 0.92615753 0.48605637 1 -0.116718 -0.006521 -0.081481 -0.109519 -0.00679 3.973524 -0.004 +C C67 1 0.71322577 0.09096725 0.34779472 1 0.049441 -0.008897 0.009376 0.155808 -0.009285 4.019173 -0.006 +C C68 1 0.55117834 0.23630107 0.19465998 1 0.361009 -0.00312 0.04174 0.078639 -0.003544 3.964406 -0.001 +C C69 1 0.42524063 0.85287272 0.03751444 1 -0.076552 -0.008293 -0.075107 -0.100746 -0.008635 3.971889 -0.005 +C C70 1 0.93027959 0.50164847 0.63972271 1 0.449438 -0.004348 0.048737 0.101634 -0.005187 3.946441 -0.002 +C C71 1 0.57292578 0.07635483 0.40886170 1 -0.030804 0.006024 -0.081733 -0.174765 0.002947 3.931195 0.005 +C C72 1 0.99958359 0.91511769 0.11831604 1 -0.054414 -0.000583 -0.088799 -0.130209 -0.000697 3.972348 0.0 +C C73 1 0.19473534 0.69529680 0.68534065 1 -0.056704 0.000465 -0.090723 -0.093681 5.8e-05 4.004335 0.0 +C C74 1 0.05746101 0.98001209 0.15641633 1 0.051012 0.001054 -0.082254 -0.093557 0.000496 3.984286 0.001 +C C75 1 0.83726898 0.35233114 0.36911532 1 -0.076357 0.001168 -0.024254 -0.03789 0.00035 3.990771 0.001 +C C76 1 0.05120208 0.43087492 0.80534391 1 0.414403 -0.003268 0.041586 0.078812 -0.003635 3.964683 -0.001 +C C77 1 0.69846443 0.17475763 0.23800544 1 -0.003587 0.006618 -0.078127 -0.166663 0.003144 3.920219 0.005 +C C78 1 0.30538270 0.51970476 0.00946945 1 0.507206 -0.005903 0.04491 0.08954 -0.006101 3.949242 -0.003 +C C79 1 0.21340950 0.43840237 0.65240438 1 0.019713 -0.009026 0.008699 0.156622 -0.009415 4.017665 -0.006 +C C80 1 0.60284753 0.17139859 0.91635697 1 -0.003663 0.001112 -0.014983 -0.028667 0.000451 3.971456 0.001 +C C81 1 0.85114775 0.59251326 0.03496969 1 0.018143 0.005922 -0.082694 -0.168896 0.002652 3.915744 0.005 +C C82 1 0.48976163 0.64757550 0.68215193 1 1.499164 -0.002232 0.193652 0.544366 -0.00279 4.225262 -0.003 +C C83 1 0.39875194 0.79847448 0.98074820 1 -0.002728 0.002605 -0.091097 -0.139732 0.000914 3.988725 0.002 +C C84 1 0.77841304 0.76682541 0.86905951 1 -0.016248 0.005938 -0.083078 -0.17129 0.002797 3.943576 0.005 +C C85 1 0.33365629 0.81667085 0.52685554 1 -0.046234 0.000568 -0.089058 -0.096173 0.00014 3.997722 0.001 +C C86 1 0.43008360 0.14159496 0.36027146 1 0.463249 -0.004291 0.04967 0.102769 -0.005098 3.945622 -0.002 +C C87 1 0.36831858 0.41774412 0.60858976 1 -0.036136 0.001912 -0.091979 -0.14557 0.000677 3.962669 0.002 +C C88 1 0.08936717 0.12750123 0.97243192 1 -0.020788 0.00081 -0.079852 -0.075187 0.000263 3.963101 0.001 +C C89 1 0.35206772 0.62763957 0.96488775 1 -0.045526 0.005984 -0.082303 -0.1681 0.002664 3.918747 0.005 +C C90 1 0.07315447 0.48479231 0.59127612 1 -0.047157 0.006078 -0.08106 -0.175051 0.002966 3.930776 0.005 +C C91 1 0.34266620 0.68852219 0.02588711 1 -0.065421 -0.00998 0.006778 0.150954 -0.010373 4.025153 -0.007 +C C92 1 0.55815656 0.13654976 0.84379381 1 -0.043021 0.001083 -0.083824 -0.095897 0.000488 3.988698 0.001 +C C93 1 0.05244380 0.76232615 0.63597563 1 -0.044418 -0.001433 -0.093136 -0.13359 -0.001588 3.96707 -0.001 +C C94 1 0.58960036 0.10007405 0.02777913 1 -0.06413 0.000808 -0.080113 -0.077539 0.000255 3.963207 0.001 +C C95 1 0.03116785 0.06244769 0.93431488 1 -0.029241 -0.002355 -0.083853 -0.124948 -0.00255 3.946181 -0.001 +C C96 1 0.84224906 0.71440639 0.97398420 1 -0.068639 -0.009944 0.006919 0.152076 -0.010345 4.023655 -0.006 +C C97 1 0.99011874 0.33011627 0.31794552 1 1.511446 -0.002208 0.193417 0.544156 -0.002733 4.227256 -0.003 +N N98 1 0.91812496 0.47451992 0.74572458 1 -1.239016 0.074125 -0.345113 -0.255248 0.039646 3.647838 0.053 +N N99 1 0.24761800 0.46900080 0.11105612 1 -1.241167 0.061734 -0.347027 -0.272359 0.033329 3.650423 0.047 +N N100 1 0.74708386 0.58047551 0.88853049 1 -1.222021 0.061543 -0.346834 -0.272388 0.033199 3.651621 0.047 +N N101 1 0.41802260 0.22030186 0.25419358 1 -1.231937 0.074102 -0.344884 -0.255317 0.039602 3.646579 0.053 +O O102 1 0.61990256 0.67609839 0.64011532 1 -1.168988 0.039962 -0.324696 -0.56673 0.020188 2.131731 0.034 +O O103 1 0.66992859 0.34642826 0.77117680 1 -1.156256 0.062304 -0.301346 -0.534644 0.031248 2.236295 0.055 +O O104 1 0.48354452 0.55369493 0.77289772 1 -1.141112 0.103555 -0.323321 -0.540675 0.053747 2.328936 0.084 +O O105 1 0.16935860 0.11738536 0.22893155 1 -1.163225 0.062107 -0.301334 -0.535991 0.031137 2.236212 0.055 +O O106 1 0.12011410 0.31653499 0.36013386 1 -1.170006 0.039006 -0.324922 -0.567179 0.01969 2.131922 0.033 +O O107 1 0.98398211 0.32687705 0.22727037 1 -1.131909 0.103632 -0.323014 -0.540659 0.053752 2.33122 0.084 +O O108 1 0.68338865 0.32504095 0.93737568 1 -1.134983 0.101548 -0.325272 -0.541127 0.052442 2.212783 0.083 +O O109 1 0.18283956 0.26219926 0.06266103 1 -1.131273 0.101691 -0.325613 -0.541458 0.052499 2.212236 0.083 diff --git a/qmof_database/relaxed_structures/qmof-c72f180.cif b/qmof_database/relaxed_structures/qmof-c72f180.cif new file mode 100644 index 0000000000000000000000000000000000000000..f3c307b6c3a9f553e4e896d83fbcc5cbb1a1b4f8 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-c72f180.cif @@ -0,0 +1,128 @@ +# generated using pymatgen +data_Cu3H28C38(N3Cl)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.23407634 +_cell_length_b 9.77924296 +_cell_length_c 11.84289866 +_cell_angle_alpha 94.96608386 +_cell_angle_beta 114.30491601 +_cell_angle_gamma 95.21537153 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cu3H28C38(N3Cl)4 +_chemical_formula_sum 'Cu3 H28 C38 N12 Cl4' +_cell_volume 961.52034470 +_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 +Cu Cu0 1 0.49999706 0.49999515 0.49999512 1 0.729793 -0.622694 1.90741 -0.453 0.713659 -0.735584 2.284877 -0.575 0.803783 -0.806386 2.212847 -0.662 0.594518 0.662844 -0.68097 2.327826 -0.518 +Cu Cu1 1 0.69133636 0.61420112 0.29928740 1 0.452079 -0.018021 1.726588 -0.014 0.31877 0.000379 2.196939 0.0 0.337548 0.000677 2.147257 0.0 0.381205 0.31338 -0.005614 2.224504 -0.005 +Cu Cu2 1 0.30865387 0.38579934 0.70071106 1 0.45209 -0.017987 1.726782 -0.014 0.318803 0.000376 2.197134 0.0 0.337573 0.000676 2.147442 0.0 0.381236 0.313402 -0.005612 2.224675 -0.005 +H H3 1 0.85667400 0.30599705 0.36963689 1 0.083625 -1.8e-05 0.96333 0.0 0.093543 -1.4e-05 1.028573 0.0 0.095878 -1.2e-05 1.028009 0.0 0.092688 0.092341 -2e-06 1.027421 0.0 +H H4 1 0.14333819 0.69399830 0.63037092 1 0.083622 -1.5e-05 0.963463 0.0 0.093527 -1.4e-05 1.028714 0.0 0.095866 -1.2e-05 1.028155 0.0 0.092667 0.092322 -2e-06 1.027563 0.0 +H H5 1 0.85229240 0.54574964 0.13414012 1 0.106177 -0.000168 0.935942 0.0 0.117167 -3e-06 0.996319 0.0 0.120638 3.3e-05 0.992286 0.0 0.11374 0.114309 -4e-05 0.999772 0.0 +H H6 1 0.14771157 0.45425438 0.86584408 1 0.106232 -0.000173 0.93595 0.0 0.117222 -3e-06 0.996314 0.0 0.120693 3.3e-05 0.99228 0.0 0.113732 0.11437 -4e-05 0.999761 0.0 +H H7 1 0.25445268 0.31734567 0.27752529 1 0.091725 -0.000782 0.981197 -0.001 0.088435 -0.000757 1.061773 -0.001 0.091225 -0.000544 1.058337 -0.001 0.109397 0.086111 -0.000922 1.064387 -0.001 +H H8 1 0.74554702 0.68265311 0.72245889 1 0.091741 -0.00079 0.981221 -0.001 0.088425 -0.000758 1.061858 -0.001 0.091216 -0.000545 1.05842 -0.001 0.109398 0.086106 -0.000922 1.064469 -0.001 +H H9 1 0.09602817 0.19439648 0.38352570 1 0.107618 0.000199 0.980698 0.0 0.113488 8e-05 1.052102 0.0 0.11678 8.7e-05 1.049908 0.0 0.098063 0.111567 9.5e-05 1.053347 0.0 +H H10 1 0.90398562 0.80560091 0.61648444 1 0.107577 0.000196 0.980679 0.0 0.113452 8e-05 1.052081 0.0 0.116723 8.7e-05 1.049908 0.0 0.098024 0.111529 9.5e-05 1.053336 0.0 +H H11 1 0.27027264 0.68925570 0.48103322 1 0.087952 -0.000746 0.981879 -0.001 0.090177 -0.00075 1.058215 -0.001 0.092415 -0.000528 1.056109 -0.001 0.110787 0.088602 -0.000884 1.059475 -0.001 +H H12 1 0.72971541 0.31072914 0.51896744 1 0.087943 -0.000754 0.981846 -0.001 0.090136 -0.000749 1.058249 -0.001 0.092374 -0.000528 1.056143 -0.001 0.110787 0.088561 -0.000885 1.059507 -0.001 +H H13 1 0.98100070 0.33345510 0.11619137 1 0.118562 -0.000529 0.946034 -0.001 0.128041 -0.00045 1.002506 0.0 0.13044 -0.000322 1.003964 0.0 0.113909 0.126111 -0.000603 1.001768 -0.001 +H H14 1 0.01900837 0.66656042 0.88379112 1 0.118591 -0.000526 0.946048 -0.001 0.127988 -0.00045 1.00261 0.0 0.130337 -0.000322 1.004125 0.0 0.113841 0.126038 -0.000603 1.0019 -0.001 +H H15 1 0.39224370 0.58535389 0.06167218 1 0.085945 -2e-05 0.962572 0.0 0.096356 3e-06 1.024498 0.0 0.099847 -1e-06 1.021229 0.0 0.092154 0.093537 9e-06 1.027277 0.0 +H H16 1 0.60775917 0.41465403 0.93832388 1 0.085976 -2.5e-05 0.962692 0.0 0.096383 4e-06 1.024606 0.0 0.099872 -2e-06 1.02134 0.0 0.092163 0.093563 9e-06 1.027381 0.0 +H H17 1 0.27654645 0.03580765 0.41081459 1 0.100263 -0.001325 0.946605 0.0 0.111457 -0.001559 1.013858 0.0 0.113731 -0.001154 1.011785 0.0 0.12252 0.109553 -0.001629 1.015994 0.0 +H H18 1 0.72345095 0.96418453 0.58918777 1 0.100189 -0.001316 0.946664 0.0 0.111408 -0.001559 1.01388 0.0 0.113684 -0.001154 1.011805 0.0 0.122482 0.109504 -0.001629 1.016016 0.0 +H H19 1 0.30636948 0.85990179 0.38993699 1 0.087383 1e-06 0.960978 0.0 0.098321 -0.000231 1.029707 0.0 0.100004 -0.000148 1.027915 0.0 0.121304 0.097042 -0.000201 1.031651 0.0 +H H20 1 0.69362575 0.14008527 0.61006089 1 0.087373 1e-06 0.960924 0.0 0.098321 -0.000231 1.029659 0.0 0.100009 -0.000147 1.027863 0.0 0.12128 0.097037 -0.000201 1.031618 0.0 +H H21 1 0.57291288 0.90571937 0.30251648 1 0.104396 -0.00054 0.987536 0.0 0.113606 -0.000596 1.050437 0.0 0.116481 -0.000446 1.049302 0.0 0.095117 0.111734 -0.000564 1.051166 0.0 +H H22 1 0.42708672 0.09428295 0.69749841 1 0.104475 -0.000537 0.987418 0.0 0.11363 -0.000595 1.050414 0.0 0.116506 -0.000446 1.049272 0.0 0.09516 0.111762 -0.000564 1.051145 0.0 +H H23 1 0.31986700 0.67428076 0.23002579 1 0.105609 0.000211 0.997109 0.0 0.110119 0.00014 1.066692 0.0 0.11253 0.000125 1.06718 0.0 0.091692 0.108409 0.000142 1.066624 0.0 +H H24 1 0.68013049 0.32571357 0.76997256 1 0.105576 0.000222 0.997189 0.0 0.110094 0.000141 1.06677 0.0 0.112506 0.000124 1.067256 0.0 0.091668 0.108385 0.000142 1.066695 0.0 +H H25 1 0.60111262 0.16595700 0.32966702 1 0.100913 1.9e-05 0.964655 0.0 0.10944 -2.9e-05 1.027255 0.0 0.112005 -2.1e-05 1.026898 0.0 0.091191 0.107846 0.0 1.02719 0.0 +H H26 1 0.39889835 0.83404338 0.67034765 1 0.100868 1.6e-05 0.9647 0.0 0.109398 -3e-05 1.027266 0.0 0.111965 -2.1e-05 1.026913 0.0 0.091191 0.107803 0.0 1.027201 0.0 +H H27 1 0.38384280 0.72412403 0.89378708 1 0.09702 -5e-06 0.9832 0.0 0.105065 1.9e-05 1.047613 0.0 0.10803 1.6e-05 1.047018 0.0 0.087996 0.102892 1e-06 1.04814 0.0 +H H28 1 0.61616611 0.27588389 0.10621243 1 0.097015 5e-06 0.98328 0.0 0.105053 1.8e-05 1.047692 0.0 0.10802 1.4e-05 1.047096 0.0 0.087992 0.10288 1e-06 1.048218 0.0 +H H29 1 0.29608093 0.95924745 0.88855098 1 0.103476 1.5e-05 0.977444 0.0 0.112413 1.2e-05 1.039064 0.0 0.114162 1e-05 1.040219 0.0 0.101453 0.111031 -4e-06 1.038476 0.0 +H H30 1 0.70393892 0.04076547 0.11146401 1 0.103392 1e-05 0.977478 0.0 0.112343 1.2e-05 1.039092 0.0 0.114087 1.1e-05 1.040253 0.0 0.101455 0.11101 -4e-06 1.038452 0.0 +C C31 1 0.84940282 0.19335750 0.35904866 1 -0.067442 0.000471 3.773213 0.0 -0.083357 0.000163 4.028516 0.0 -0.086475 0.00019 4.053317 0.0 -0.096116 -0.080037 -0.000235 4.010371 0.0 +C C32 1 0.15061140 0.80663689 0.64095627 1 -0.067456 0.000368 3.773347 0.0 -0.083349 0.000163 4.028584 0.0 -0.086478 0.000193 4.053393 0.0 -0.096109 -0.080025 -0.000235 4.010434 0.0 +C C33 1 0.05263672 0.63607333 0.30814970 1 -0.059971 -0.0065 3.804983 -0.007 -0.037292 -0.003245 4.041679 -0.004 -0.045824 -0.003006 4.062537 -0.004 -0.006116 -0.034206 -0.003457 4.028798 -0.004 +C C34 1 0.94736279 0.36392946 0.69184154 1 -0.059879 -0.006585 3.804718 -0.007 -0.0372 -0.003243 4.041495 -0.004 -0.045734 -0.003006 4.062357 -0.004 -0.006162 -0.03411 -0.003457 4.028611 -0.004 +C C35 1 0.96954831 0.53277646 0.20499007 1 -0.023965 0.009836 3.678429 0.007 -0.049341 0.003948 3.921885 0.003 -0.042471 0.004636 3.934989 0.003 -0.054959 -0.054179 0.003299 3.912632 0.002 +C C36 1 0.03045188 0.46723046 0.79500259 1 -0.024262 0.009978 3.678244 0.007 -0.049637 0.003946 3.921713 0.003 -0.042764 0.004637 3.934799 0.003 -0.055053 -0.054476 0.0033 3.912457 0.002 +C C37 1 0.19364133 0.40577177 0.28433130 1 0.145493 0.008781 3.643972 0.006 0.116155 0.00233 3.893194 0.002 0.127582 0.003932 3.909626 0.003 0.054435 0.109437 0.000947 3.88152 0.001 +C C38 1 0.80634813 0.59422679 0.71565832 1 0.145467 0.008925 3.64431 0.006 0.116109 0.002326 3.893486 0.002 0.127534 0.003932 3.909905 0.003 0.054504 0.109392 0.000947 3.881808 0.001 +C C39 1 0.98251856 0.13261504 0.36502708 1 -0.139485 -0.000797 3.74097 -0.001 -0.160977 -0.000379 4.000871 0.0 -0.16414 -0.000275 4.022042 0.0 -0.094026 -0.159035 -0.000534 3.986591 0.0 +C C40 1 0.01749573 0.86738042 0.63497628 1 -0.139333 -0.000716 3.740682 -0.001 -0.160799 -0.000382 4.000685 0.0 -0.163941 -0.000276 4.021873 0.0 -0.093921 -0.158859 -0.000534 3.986391 0.0 +C C41 1 0.96287585 0.98802522 0.34639385 1 0.115876 0.000147 3.768896 0.0 0.104158 0.000146 4.016979 0.0 0.107883 0.000164 4.039794 0.0 0.097328 0.100815 -0.00013 4.002771 0.0 +C C42 1 0.03713396 0.01197012 0.65361325 1 0.115724 5.9e-05 3.768931 0.0 0.103859 0.000149 4.017275 0.0 0.107583 0.000162 4.040087 0.0 0.097265 0.100532 -0.00013 4.00304 0.0 +C C43 1 0.20260309 0.61550955 0.39704601 1 0.086044 0.008224 3.685391 0.006 0.049549 0.001756 3.936144 0.002 0.06096 0.003509 3.952442 0.003 0.04365 0.042686 0.000759 3.926952 0.001 +C C44 1 0.79739020 0.38448893 0.60294980 1 0.086053 0.008372 3.685562 0.006 0.049507 0.001754 3.936414 0.002 0.06091 0.003509 3.952731 0.003 0.043671 0.042647 0.00076 3.927219 0.001 +C C45 1 0.81723859 0.90658391 0.32432024 1 0.150113 -0.000411 3.81258 0.0 0.147697 -0.000334 4.051882 0.0 0.1504 -0.00027 4.074747 0.0 0.084684 0.145282 -0.000306 4.037413 0.0 +C C46 1 0.18276275 0.09341647 0.67568907 1 0.150181 -0.000357 3.812444 0.0 0.147816 -0.000334 4.051745 0.0 0.150516 -0.000268 4.074608 0.0 0.084667 0.145397 -0.000306 4.037262 0.0 +C C47 1 0.04100702 0.41618940 0.19421918 1 -0.096551 -0.007879 3.688305 -0.008 -0.104668 -0.003701 3.928363 -0.004 -0.112806 -0.00342 3.949186 -0.004 -0.071808 -0.097876 -0.003837 3.912922 -0.004 +C C48 1 0.95898301 0.58382055 0.80577162 1 -0.096394 -0.00798 3.688149 -0.008 -0.104423 -0.0037 3.928137 -0.004 -0.112514 -0.003422 3.94898 -0.004 -0.071688 -0.097616 -0.003838 3.912705 -0.004 +C C49 1 0.35231434 0.68708586 0.06045486 1 -0.065786 -0.000103 3.780182 0.0 -0.079529 -3.4e-05 4.031161 0.0 -0.079628 -2.9e-05 4.051665 0.0 -0.094545 -0.079908 -1.2e-05 4.018013 0.0 +C C50 1 0.64769055 0.31292221 0.93953504 1 -0.066003 2.8e-05 3.780352 0.0 -0.079754 -4e-05 4.03134 0.0 -0.079852 -1.9e-05 4.051846 0.0 -0.094671 -0.080129 -1.1e-05 4.018183 0.0 +C C51 1 0.22609271 0.93608670 0.34992425 1 0.093546 -0.001279 3.615009 -0.002 0.013811 -0.001534 3.862114 -0.002 0.023003 -0.001087 3.869346 -0.001 0.059902 0.007542 -0.001725 3.858091 -0.002 +C C52 1 0.77391352 0.06390971 0.65007852 1 0.093569 -0.001292 3.615061 -0.002 0.013913 -0.00153 3.862046 -0.002 0.023095 -0.001087 3.869282 -0.001 0.059974 0.007642 -0.001724 3.858027 -0.002 +C C53 1 0.68494026 0.96889770 0.31986085 1 -0.133331 -0.000218 3.725589 0.0 -0.148238 -0.00063 3.968883 0.0 -0.149631 -0.00038 3.987501 0.0 -0.093711 -0.145602 -0.001037 3.955079 -0.001 +C C54 1 0.31505698 0.03110570 0.68015092 1 -0.133374 -0.000323 3.725639 0.0 -0.148252 -0.000628 3.968899 0.0 -0.149643 -0.00039 3.987518 0.0 -0.093745 -0.145617 -0.001036 3.955087 -0.001 +C C55 1 0.25493686 0.94686675 0.05528538 1 0.1001 -4.1e-05 3.832805 0.0 0.104338 -2.6e-05 4.086672 0.0 0.102858 -1e-05 4.108912 0.0 0.08686 0.105566 -2.9e-05 4.071085 0.0 +C C56 1 0.74505721 0.05313364 0.94471927 1 0.100091 -0.000125 3.833014 0.0 0.10443 -1.8e-05 4.086738 0.0 0.102936 -1.5e-05 4.108996 0.0 0.086874 0.105658 -2.8e-05 4.071172 0.0 +C C57 1 0.26276575 0.86740156 0.15142579 1 0.095843 8e-06 3.807357 0.0 0.079796 1.9e-05 4.053408 0.0 0.084728 9e-06 4.076109 0.0 0.098144 0.076307 -8e-06 4.038023 0.0 +C C58 1 0.73721837 0.13258952 0.84857175 1 0.095952 0.000113 3.807484 0.0 0.079892 1.8e-05 4.053503 0.0 0.084827 1.5e-05 4.076209 0.0 0.098201 0.076399 -8e-06 4.038123 0.0 +C C59 1 0.98562526 0.76323680 0.32137315 1 0.313639 -0.00044 3.709118 0.0 0.276881 -0.000987 3.971593 -0.001 0.295753 -0.000643 3.985264 -0.001 0.231692 0.26585 -0.000697 3.961296 -0.001 +C C60 1 0.01438142 0.23676164 0.67863248 1 0.313692 -0.000433 3.70891 0.0 0.276949 -0.000985 3.971437 -0.001 0.295822 -0.000645 3.985105 -0.001 0.231774 0.265914 -0.000697 3.96114 -0.001 +C C61 1 0.30980476 0.73497298 0.15513556 1 -0.166229 0.000142 3.782447 0.0 -0.182156 4e-05 4.038979 0.0 -0.186532 7.1e-05 4.059722 0.0 -0.104838 -0.179314 6.8e-05 4.025071 0.0 +C C62 1 0.69018906 0.26501634 0.84485197 1 -0.166086 -1.7e-05 3.782672 0.0 -0.182033 4.7e-05 4.039201 0.0 -0.186408 6.3e-05 4.059943 0.0 -0.104724 -0.17919 6.8e-05 4.02529 0.0 +C C63 1 0.70285252 0.11306432 0.33646338 1 -0.077654 -0.000549 3.751977 -0.001 -0.092979 -0.000245 4.005855 0.0 -0.095656 -0.00021 4.027901 0.0 -0.099292 -0.09186 -0.000586 3.99043 -0.001 +C C64 1 0.29715679 0.88694126 0.66354957 1 -0.077704 -0.000478 3.752178 0.0 -0.093002 -0.000244 4.005994 0.0 -0.095687 -0.000205 4.028051 0.0 -0.099306 -0.091884 -0.000586 3.990565 -0.001 +C C65 1 0.34790535 0.76660192 0.96506136 1 -0.084206 8e-05 3.756612 0.0 -0.096864 6e-06 4.004143 0.0 -0.102369 1.4e-05 4.028376 0.0 -0.098185 -0.092955 -2.7e-05 3.987955 0.0 +C C66 1 0.65210934 0.23341332 0.03493880 1 -0.084074 -5.8e-05 3.756738 0.0 -0.096704 9e-06 4.004247 0.0 -0.102205 1.2e-05 4.02847 0.0 -0.098101 -0.092797 -2.7e-05 3.988072 0.0 +C C67 1 0.29862428 0.89679388 0.96085565 1 -0.100937 -7e-05 3.71414 0.0 -0.12031 2.2e-05 3.957402 0.0 -0.11999 1.6e-05 3.978173 0.0 -0.081038 -0.1204 4e-06 3.94296 0.0 +C C68 1 0.70137832 0.10321589 0.03915148 1 -0.100962 7.6e-05 3.714139 0.0 -0.120402 1.9e-05 3.957431 0.0 -0.120073 2.2e-05 3.97821 0.0 -0.08114 -0.120533 4e-06 3.942973 0.0 +N N69 1 0.27215300 0.50422566 0.38374975 1 -0.285685 -0.070872 3.390409 -0.09 -0.22538 -0.051929 3.668968 -0.069 -0.258592 -0.043041 3.693798 -0.061 -0.353205 -0.207293 -0.056699 3.653781 -0.072 +N N70 1 0.72784461 0.49576754 0.61625360 1 -0.285693 -0.070958 3.390711 -0.09 -0.225279 -0.051926 3.669171 -0.069 -0.258487 -0.043038 3.694004 -0.061 -0.353179 -0.207193 -0.056697 3.653987 -0.072 +N N71 1 0.19103297 0.07666633 0.18202150 1 -0.06329 -3e-06 2.883557 0.0 -0.063968 -1e-05 3.180323 0.0 -0.058536 9e-06 3.1879 0.0 -0.070669 -0.066031 -1.6e-05 3.173598 0.0 +N N72 1 0.80897920 0.92333625 0.81798778 1 -0.063099 -6.2e-05 2.883272 0.0 -0.063773 -9e-06 3.180061 0.0 -0.05834 -1e-06 3.187636 0.0 -0.070628 -0.065839 -1.6e-05 3.173338 0.0 +N N73 1 0.06764432 0.89490660 0.34495897 1 -0.165874 -7.5e-05 3.452707 0.0 -0.085981 -8e-06 3.680044 0.0 -0.10347 -2e-06 3.703716 0.0 -0.229891 -0.074761 -0.00013 3.664061 0.0 +N N74 1 0.93236160 0.10508664 0.65504682 1 -0.1658 -6.5e-05 3.452727 0.0 -0.086005 -7e-06 3.680273 0.0 -0.10349 -1e-06 3.703946 0.0 -0.229903 -0.074788 -0.00013 3.664287 0.0 +N N75 1 0.22294897 0.95336730 0.22897811 1 -0.045511 -7e-06 3.478793 0.0 0.033657 3.6e-05 3.715858 0.0 0.019568 4.2e-05 3.73935 0.0 -0.14552 0.042377 -2.8e-05 3.699983 0.0 +N N76 1 0.77704346 0.04662493 0.77101857 1 -0.045605 0.0 3.478683 0.0 0.033523 1.9e-05 3.715792 0.0 0.019435 5.3e-05 3.739285 0.0 -0.14556 0.042251 -2.8e-05 3.699914 0.0 +N N77 1 0.20857335 0.07306174 0.07869686 1 -0.213455 -8.1e-05 2.91444 0.0 -0.211877 -1.9e-05 3.202927 0.0 -0.213009 -5e-06 3.210444 0.0 -0.19933 -0.211141 -1.4e-05 3.196921 0.0 +N N78 1 0.79143976 0.92694597 0.92131569 1 -0.213611 -1.8e-05 2.914432 0.0 -0.212059 -1.9e-05 3.202891 0.0 -0.21319 -2e-06 3.210413 0.0 -0.199362 -0.211322 -1.4e-05 3.196891 0.0 +N N79 1 0.83551248 0.76711855 0.30973771 1 -0.416933 -0.001162 3.376802 -0.001 -0.344671 -0.000406 3.692343 -0.001 -0.361798 -0.000314 3.694826 0.0 -0.394413 -0.334673 -0.000712 3.689615 -0.001 +N N80 1 0.16448979 0.23288302 0.69026437 1 -0.417039 -0.001171 3.376919 -0.001 -0.344743 -0.000408 3.692435 -0.001 -0.361864 -0.000312 3.694904 0.0 -0.394485 -0.334741 -0.000712 3.689689 -0.001 +Cl Cl81 1 0.54796597 0.42464643 0.27518533 1 -0.557445 0.001138 1.243993 0.0 -0.481472 0.001773 1.592573 0.0 -0.504088 0.002027 1.55937 0.0 -0.306212 -0.466295 0.000445 1.612293 -0.001 +Cl Cl82 1 0.45202430 0.57534176 0.72480445 1 -0.557386 0.00114 1.244082 0.0 -0.481406 0.001773 1.592658 0.0 -0.504017 0.002026 1.559451 0.0 -0.306177 -0.466233 0.000445 1.612366 -0.001 +Cl Cl83 1 0.56659592 0.73264442 0.48189359 1 -0.534544 -0.105335 0.989161 -0.128 -0.520221 -0.075199 1.286609 -0.095 -0.551328 -0.056504 1.263127 -0.078 -0.283327 -0.506199 -0.084601 1.304412 -0.103 +Cl Cl84 1 0.43339772 0.26735109 0.51809529 1 -0.534525 -0.105352 0.989191 -0.128 -0.520181 -0.075206 1.286594 -0.095 -0.55129 -0.056512 1.263119 -0.078 -0.283318 -0.506157 -0.08461 1.304393 -0.103 diff --git a/qmof_database/relaxed_structures/qmof-cbf7280.cif b/qmof_database/relaxed_structures/qmof-cbf7280.cif new file mode 100644 index 0000000000000000000000000000000000000000..ef932ed08d7efa188d22cb857e68b99b8a0025e4 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-cbf7280.cif @@ -0,0 +1,139 @@ +# generated using pymatgen +data_CuH15C16(N3O)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.20762994 +_cell_length_b 10.86180805 +_cell_length_c 12.16922431 +_cell_angle_alpha 80.60320526 +_cell_angle_beta 80.11908407 +_cell_angle_gamma 87.36596201 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH15C16(N3O)4 +_chemical_formula_sum 'Cu2 H30 C32 N24 O8' +_cell_volume 1054.26874742 +_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 0.28498936 0.52451160 0.08393773 1 0.656282 0.671956 2.073175 0.481 0.598111 0.779036 2.490823 0.603 0.676116 0.865476 2.435474 0.694 0.813534 0.550923 0.675752 2.530125 0.512 +Cu Cu1 1 0.71500635 0.47548627 0.91606518 1 0.656333 -0.671975 2.073242 -0.481 0.598182 -0.779039 2.490929 -0.603 0.676201 -0.865478 2.435565 -0.694 0.813595 0.551025 -0.675745 2.530216 -0.512 +H H2 1 0.10211696 0.31551920 0.27787518 1 0.108028 0.000688 0.909476 0.001 0.117109 0.000933 0.964286 0.001 0.119115 0.00071 0.962077 0.001 0.141255 0.115524 0.00104 0.966279 0.001 +H H3 1 0.89787529 0.68446747 0.72212318 1 0.108044 -0.000687 0.909329 -0.001 0.117117 -0.000933 0.964236 -0.001 0.119125 -0.000711 0.962029 -0.001 0.14129 0.11558 -0.00104 0.96617 -0.001 +H H4 1 0.84366274 0.19115874 0.28623986 1 0.134099 6.3e-05 0.917625 0.0 0.148167 4e-05 0.963398 0.0 0.151622 2.9e-05 0.963105 0.0 0.131539 0.145242 4.7e-05 0.964386 0.0 +H H5 1 0.15632836 0.80882421 0.71375754 1 0.134113 -6.6e-05 0.917665 0.0 0.14817 -4e-05 0.963433 0.0 0.151623 -2.8e-05 0.963144 0.0 0.131537 0.145268 -4.7e-05 0.964393 0.0 +H H6 1 0.66843120 0.25579765 0.13504652 1 0.115449 -0.000525 0.953179 -0.001 0.114467 -0.000738 1.025963 -0.001 0.117654 -0.000559 1.021677 -0.001 0.131598 0.112124 -0.000822 1.029359 -0.001 +H H7 1 0.33154853 0.74419748 0.86495283 1 0.115392 0.000529 0.953044 0.001 0.114324 0.000739 1.025948 0.001 0.117509 0.00056 1.021662 0.001 0.131589 0.111982 0.000822 1.029343 0.001 +H H8 1 0.52801416 0.16897320 0.35586249 1 0.122733 -2.8e-05 0.962068 0.0 0.139073 -1.3e-05 1.029964 0.0 0.140726 -7e-06 1.028641 0.0 0.110806 0.137865 -1.5e-05 1.030917 0.0 +H H9 1 0.47199008 0.83103490 0.64413303 1 0.122786 2.3e-05 0.962104 0.0 0.138994 1.3e-05 1.03013 0.0 0.140647 8e-06 1.02881 0.0 0.110813 0.137786 1.5e-05 1.031082 0.0 +H H10 1 0.46417720 0.09165865 0.49759534 1 0.099947 2.2e-05 0.949345 0.0 0.120252 -0.0 1.011818 0.0 0.121 2e-06 1.011274 0.0 0.105831 0.11969 -2e-06 1.01213 0.0 +H H11 1 0.53582710 0.90834664 0.50239812 1 0.099938 -2.7e-05 0.949395 0.0 0.120246 -0.0 1.011844 0.0 0.120992 -2e-06 1.011303 0.0 0.105836 0.119684 2e-06 1.012156 0.0 +H H12 1 0.64988660 0.17871057 0.46450130 1 0.103667 0.00013 0.9259 0.0 0.12156 8e-06 0.991201 0.0 0.122336 7e-06 0.990274 0.0 0.105503 0.120979 1.1e-05 0.991949 0.0 +H H13 1 0.35012149 0.82129004 0.53549406 1 0.103679 -0.000135 0.925906 0.0 0.121596 -9e-06 0.991158 0.0 0.122373 -7e-06 0.99023 0.0 0.105542 0.121015 -1.1e-05 0.99191 0.0 +H H14 1 0.15939171 0.35052807 0.77207361 1 0.110781 -3.5e-05 0.912382 0.0 0.134704 -1.2e-05 0.967912 0.0 0.134587 1e-06 0.967948 0.0 0.105985 0.134605 -2.7e-05 0.968123 0.0 +H H15 1 0.84062133 0.64947066 0.22792394 1 0.110807 3.8e-05 0.912315 0.0 0.134704 1.2e-05 0.967896 0.0 0.134585 -1e-06 0.967928 0.0 0.105963 0.134604 2.7e-05 0.96811 0.0 +H H16 1 0.21674590 0.51138481 0.73466800 1 0.089505 -1.1e-05 1.005484 0.0 0.106586 -1.1e-05 1.074598 0.0 0.106784 -8e-06 1.076109 0.0 0.097338 0.106531 -1.4e-05 1.073456 0.0 +H H17 1 0.78326465 0.48861300 0.26533407 1 0.0894 1.2e-05 1.005554 0.0 0.106547 1.1e-05 1.074605 0.0 0.106745 8e-06 1.076117 0.0 0.097318 0.106493 1.4e-05 1.073461 0.0 +H H18 1 0.36851999 0.39332016 0.76771117 1 0.104484 7.9e-05 0.961841 0.0 0.119978 4.7e-05 1.030273 0.0 0.120001 4e-05 1.031996 0.0 0.102872 0.119913 4.6e-05 1.029066 0.0 +H H19 1 0.63149307 0.60667764 0.23228569 1 0.104454 -7.8e-05 0.961899 0.0 0.119965 -4.7e-05 1.030311 0.0 0.119987 -4e-05 1.032033 0.0 0.102922 0.119887 -4.6e-05 1.029123 0.0 +H H20 1 0.17051354 0.94757463 0.94621064 1 0.096973 4.1e-05 0.962472 0.0 0.114214 -2.3e-05 1.030985 0.0 0.114176 -1.6e-05 1.03214 0.0 0.103917 0.114224 -2.2e-05 1.030214 0.0 +H H21 1 0.82948713 0.05242415 0.05378911 1 0.096962 -4.1e-05 0.962456 0.0 0.114204 2.3e-05 1.030965 0.0 0.114166 1.6e-05 1.032124 0.0 0.103929 0.114216 2.2e-05 1.030191 0.0 +H H22 1 0.12594717 0.07803507 0.84356724 1 0.11281 -0.000258 0.922331 0.0 0.132967 -4.3e-05 0.982784 0.0 0.134113 -2.4e-05 0.981346 0.0 0.108591 0.13208 -7.1e-05 0.983924 0.0 +H H23 1 0.87404982 0.92195999 0.15643593 1 0.112811 0.000258 0.92234 0.0 0.132975 4.3e-05 0.982777 0.0 0.134123 2.4e-05 0.981342 0.0 0.108594 0.132088 7.1e-05 0.983919 0.0 +H H24 1 0.10914931 0.09578515 0.98791849 1 0.110106 -0.000112 0.935892 0.0 0.131514 -8e-05 0.99624 0.0 0.132305 -4.5e-05 0.996216 0.0 0.111658 0.130937 -0.000112 0.996263 0.0 +H H25 1 0.89085020 0.90420897 0.01208208 1 0.110127 0.000113 0.935846 0.0 0.131516 8e-05 0.996213 0.0 0.132335 4.5e-05 0.996156 0.0 0.111666 0.130939 0.000112 0.996235 0.0 +H H26 1 0.87806463 0.02319464 0.76260817 1 0.108734 -1.6e-05 0.951247 0.0 0.128458 -1.1e-05 1.011452 0.0 0.13036 -1e-05 1.009836 0.0 0.109656 0.127016 -9e-06 1.012653 0.0 +H H27 1 0.12193579 0.97681814 0.23739038 1 0.108749 1.4e-05 0.951172 0.0 0.12842 1.1e-05 1.011436 0.0 0.130323 1e-05 1.009824 0.0 0.109633 0.126979 9e-06 1.012639 0.0 +H H28 1 0.73451030 0.00197129 0.67161411 1 0.105383 2.2e-05 0.914939 0.0 0.130236 8e-06 0.967745 0.0 0.130939 8e-06 0.967516 0.0 0.109884 0.129545 6e-06 0.968109 0.0 +H H29 1 0.26548766 0.99803964 0.32838581 1 0.105322 -2.4e-05 0.915064 0.0 0.130174 -8e-06 0.967861 0.0 0.130888 -8e-06 0.967623 0.0 0.109844 0.129491 -6e-06 0.968217 0.0 +H H30 1 0.74472119 0.88963215 0.79519326 1 0.099406 -2.4e-05 0.955303 0.0 0.112968 -1.8e-05 1.029952 0.0 0.113843 -1.6e-05 1.029703 0.0 0.100455 0.112284 -1.7e-05 1.030178 0.0 +H H31 1 0.25528672 0.11037687 0.20480418 1 0.099535 2e-05 0.955238 0.0 0.113118 1.8e-05 1.029856 0.0 0.113998 1.6e-05 1.029602 0.0 0.100492 0.112435 1.7e-05 1.030081 0.0 +C C32 1 0.02329138 0.33422269 0.21337440 1 0.218579 -0.00043 3.588838 -0.001 0.179777 0.000924 3.850524 0.0 0.197009 0.00023 3.858571 -0.001 0.09813 0.167475 0.001527 3.846403 0.001 +C C33 1 0.97670949 0.66576303 0.78662889 1 0.218847 0.00041 3.588449 0.001 0.179868 -0.000923 3.850357 0.0 0.197095 -0.000229 3.858407 0.001 0.09819 0.167532 -0.001527 3.846236 -0.001 +C C34 1 0.88113961 0.26694582 0.21758471 1 -0.120696 0.000972 3.602727 0.001 -0.13197 0.000397 3.848847 0.0 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-0.001 +N N78 1 0.54436024 0.34662155 0.95527275 1 -0.197022 -0.076909 3.31631 -0.096 -0.17239 -0.057988 3.649914 -0.076 -0.192964 -0.048442 3.670056 -0.067 -0.25334 -0.160281 -0.059152 3.63838 -0.075 +N N79 1 0.45563789 0.65338004 0.04472769 1 -0.197066 0.076913 3.316352 0.096 -0.172417 0.057997 3.649946 0.076 -0.192999 0.048445 3.670085 0.067 -0.253365 -0.1603 0.059158 3.638407 0.075 +N N80 1 0.38797207 0.36693273 0.00047540 1 -0.074564 -0.002318 3.142292 -0.001 -0.060079 -0.001919 3.485758 -0.001 -0.065832 -0.000572 3.500202 0.001 -0.128426 -0.056336 -0.002986 3.477063 -0.002 +N N81 1 0.61202123 0.63306235 0.99952655 1 -0.074522 0.002329 3.14225 0.001 -0.060052 0.001919 3.485735 0.001 -0.065807 0.000573 3.500178 -0.001 -0.128372 -0.056315 0.002986 3.477041 0.002 +N N82 1 0.29029087 0.27371458 0.99169136 1 -0.302915 -0.016224 2.899696 -0.019 -0.289177 -0.0078 3.196481 -0.01 -0.298467 -0.004612 3.209987 -0.006 -0.233578 -0.28171 -0.010078 3.18654 -0.012 +N N83 1 0.70969378 0.72628147 0.00830895 1 -0.302809 0.016235 2.899578 0.019 -0.289092 0.007802 3.19634 0.01 -0.298389 0.004614 3.209858 0.006 -0.233543 -0.281623 0.010082 3.186399 0.012 +N N84 1 0.35025826 0.08540009 0.90526934 1 -0.221789 -0.003153 3.488522 -0.004 -0.140063 -0.000315 3.733098 0.0 -0.162945 -0.000152 3.753574 0.0 -0.251957 -0.124415 -0.000579 3.71872 -0.001 +N N85 1 0.64973868 0.91459964 0.09473070 1 -0.221734 0.003155 3.488587 0.004 -0.140159 0.000314 3.733314 0.0 -0.163041 0.000148 3.753796 0.0 -0.252077 -0.12451 0.000579 3.718936 0.001 +N N86 1 0.63407122 0.06207847 0.82515673 1 -0.266413 0.000456 3.340555 0.001 -0.175668 0.000118 3.577208 0.0 -0.200359 0.000109 3.594255 0.0 -0.246397 -0.159104 0.00011 3.565251 0.0 +N N87 1 0.36593184 0.93792310 0.17484645 1 -0.266473 -0.000458 3.340445 -0.001 -0.175718 -0.000119 3.577096 0.0 -0.200411 -0.000112 3.594153 0.0 -0.246389 -0.159151 -0.000109 3.565148 0.0 +O O88 1 0.42047712 0.21608527 0.66084050 1 -0.552006 0.00259 1.928512 0.003 -0.521384 0.000149 2.158043 0.0 -0.541763 -0.000151 2.152264 0.0 -0.301424 -0.506857 0.000767 2.16126 0.001 +O O89 1 0.57953089 0.78391721 0.33916036 1 -0.55204 -0.00259 1.928564 -0.003 -0.521407 -0.00015 2.158061 0.0 -0.541788 0.000155 2.152284 0.0 -0.30142 -0.506877 -0.000767 2.161278 -0.001 +O O90 1 0.17077491 0.59937106 0.56329349 1 -0.521301 0.000171 1.894027 0.0 -0.488943 -0.000674 2.105927 -0.001 -0.507908 -0.000829 2.098704 -0.001 -0.303503 -0.475153 -0.00026 2.110231 0.0 +O O91 1 0.82922690 0.40063145 0.43670887 1 -0.521217 -0.000171 1.89396 0.0 -0.488922 0.000675 2.105821 0.001 -0.507888 0.000827 2.098595 0.001 -0.303526 -0.475132 0.00026 2.110123 0.0 +O O92 1 0.43675149 0.92758046 0.80442207 1 -0.5676 -0.000935 1.942108 -0.001 -0.526692 -1.7e-05 2.178933 0.0 -0.546767 9e-06 2.170795 0.0 -0.294803 -0.512329 -9.7e-05 2.183985 0.0 +O O93 1 0.56325281 0.07242111 0.19557934 1 -0.567612 0.000929 1.942054 0.001 -0.526731 1.7e-05 2.178921 0.0 -0.54681 -3e-06 2.170782 0.0 -0.294844 -0.512369 9.7e-05 2.183972 0.0 +O O94 1 0.83702845 0.19393048 0.84824211 1 -0.519418 0.000834 1.911487 0.001 -0.491924 0.000228 2.138448 0.0 -0.509419 0.000275 2.128303 0.0 -0.292139 -0.479945 0.00021 2.145252 0.0 +O O95 1 0.16296092 0.80607489 0.15176370 1 -0.51949 -0.000835 1.911115 -0.001 -0.491996 -0.000228 2.138037 0.0 -0.509493 -0.000274 2.127897 0.0 -0.292197 -0.480004 -0.00021 2.144834 0.0 diff --git a/qmof_database/relaxed_structures/qmof-d17983b.cif b/qmof_database/relaxed_structures/qmof-d17983b.cif new file mode 100644 index 0000000000000000000000000000000000000000..3c9511619e42f8035404f4ba3b0c8a7e18e9d277 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-d17983b.cif @@ -0,0 +1,183 @@ +# generated using pymatgen +data_GdH16C9NO7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.20390332 +_cell_length_b 9.36926622 +_cell_length_c 16.99037730 +_cell_angle_alpha 89.99996469 +_cell_angle_beta 89.99994523 +_cell_angle_gamma 93.88355951 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural GdH16C9NO7 +_chemical_formula_sum 'Gd4 H64 C36 N4 O28' +_cell_volume 1302.95897721 +_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 +Gd Gd0 1 0.70270498 0.41082187 0.24286018 1 0 2.189798 0 1.77902 0 0 2.101188 0 2.128496 0 0 2.157843 0 2.074177 0 0 1.466592 2.057671 0 2.171884 0 +Gd Gd1 1 0.79729459 0.58917898 0.74286020 1 0 2.189798 0 1.779064 0 0 2.101195 0 2.128525 0 0 2.157845 0 2.074215 0 0 1.466597 2.057621 0 2.172 0 +Gd Gd2 1 0.29729467 0.58917764 0.75713958 1 0 2.189776 0 1.779045 0 0 2.101166 0 2.128516 0 0 2.157824 0 2.074197 0 0 1.466595 2.057663 0 2.171877 0 +Gd Gd3 1 0.20270523 0.41082266 0.25713955 1 0 2.18981 0 1.779039 0 0 2.101231 0 2.128469 0 0 2.157886 0 2.074149 0 0 1.466602 2.057668 0 2.171934 0 +H H4 1 0.11343027 0.39700030 0.03321400 1 0 0.157671 0 0.936738 0 0 0.176696 0 0.993714 0 0 0.179489 0 0.993017 0 0 0.108702 0.174758 0 0.994173 0 +H H5 1 0.38656985 0.60299706 0.53321398 1 0 0.157676 0 0.936677 0 0 0.176701 0 0.993651 0 0 0.179494 0 0.992954 0 0 0.108716 0.174762 0 0.994111 0 +H H6 1 0.88657044 0.60299706 0.96678576 1 0 0.157733 0 0.936651 0 0 0.176732 0 0.993653 0 0 0.179526 0 0.992955 0 0 0.108724 0.174794 0 0.994113 0 +H H7 1 0.61342972 0.39700137 0.46678578 1 0 0.1577 0 0.936694 0 0 0.176702 0 0.993693 0 0 0.179495 0 0.992996 0 0 0.108706 0.174764 0 0.994153 0 +H H8 1 0.93448268 0.32621433 0.98176074 1 0 0.137596 0 0.960236 0 0 0.153437 0 1.02449 0 0 0.155998 0 1.023621 0 0 0.095562 0.151553 0 1.025214 0 +H H9 1 0.56551623 0.67378408 0.48176127 1 0 0.137631 0 0.960177 0 0 0.153472 0 1.024432 0 0 0.156032 0 1.023562 0 0 0.095597 0.151588 0 1.025158 0 +H H10 1 0.06551689 0.67378410 0.01823902 1 0 0.137641 0 0.960173 0 0 0.153489 0 1.024415 0 0 0.156049 0 1.023545 0 0 0.095607 0.151605 0 1.025139 0 +H H11 1 0.43448343 0.32621542 0.51823848 1 0 0.137593 0 0.960259 0 0 0.15345 0 1.024478 0 0 0.15601 0 1.023609 0 0 0.095585 0.151565 0 1.025201 0 +H H12 1 0.04552890 0.21645663 0.04812366 1 0 0.129648 0 0.949691 0 0 0.147591 0 1.013823 0 0 0.150428 0 1.012337 0 0 0.097402 0.145612 0 1.014845 0 +H H13 1 0.45447013 0.78354285 0.54812355 1 0 0.129657 0 0.949662 0 0 0.14759 0 1.013801 0 0 0.150426 0 1.012317 0 0 0.097396 0.14561 0 1.014823 0 +H H14 1 0.95447067 0.78354180 0.95187668 1 0 0.129664 0 0.949686 0 0 0.147604 0 1.013814 0 0 0.150441 0 1.012326 0 0 0.097406 0.145625 0 1.014836 0 +H H15 1 0.54552952 0.21645665 0.45187621 1 0 0.129656 0 0.949665 0 0 0.147598 0 1.013794 0 0 0.150433 0 1.01231 0 0 0.097403 0.145618 0 1.014815 0 +H H16 1 0.40648349 0.64848170 0.01654151 1 0 0.152055 0 0.957496 0 0 0.168491 0 1.018016 0 0 0.171747 0 1.016519 0 0 0.099621 0.1661 0 1.019186 0 +H H17 1 0.09351569 0.35151889 0.51654113 1 0 0.152088 0 0.957427 0 0 0.168505 0 1.017968 0 0 0.171759 0 1.016473 0 0 0.099626 0.166113 0 1.019138 0 +H H18 1 0.59351624 0.35151887 0.98345883 1 0 0.152087 0 0.957434 0 0 0.168502 0 1.017974 0 0 0.171756 0 1.016479 0 0 0.099625 0.16611 0 1.019144 0 +H H19 1 0.90648405 0.64848168 0.48345863 1 0 0.152084 0 0.95744 0 0 0.168499 0 1.017978 0 0 0.171753 0 1.016482 0 0 0.099618 0.166107 0 1.019146 0 +H H20 1 0.59640252 0.59621290 0.05880599 1 0 0.158427 0 0.944417 0 0 0.177321 0 0.999434 0 0 0.180438 0 0.998233 0 0 0.107154 0.175156 0 1.00025 0 +H H21 1 0.90359507 0.40378925 0.55880603 1 0 0.15845 0 0.944343 0 0 0.177361 0 0.99934 0 0 0.180479 0 0.998137 0 0 0.107174 0.175194 0 1.000155 0 +H H22 1 0.40359477 0.40378767 0.94119377 1 0 0.158438 0 0.944386 0 0 0.177347 0 0.99939 0 0 0.180465 0 0.998186 0 0 0.107155 0.17518 0 1.000205 0 +H H23 1 0.09640467 0.59621132 0.44119373 1 0 0.15846 0 0.944344 0 0 0.17737 0 0.99934 0 0 0.180487 0 0.998137 0 0 0.107178 0.175203 0 1.000154 0 +H H24 1 0.51099275 0.75446835 0.09109367 1 0 0.127281 0 0.950384 0 0 0.145133 0 1.015893 0 0 0.147419 0 1.015181 0 0 0.097856 0.143606 0 1.016357 0 +H H25 1 0.98900844 0.24553375 0.59109372 1 0 0.127308 0 0.950372 0 0 0.145161 0 1.015879 0 0 0.147448 0 1.015168 0 0 0.097871 0.143634 0 1.016344 0 +H H26 1 0.48900690 0.24553115 0.90890609 1 0 0.127295 0 0.950367 0 0 0.145146 0 1.015875 0 0 0.147433 0 1.015163 0 0 0.097855 0.143619 0 1.016339 0 +H H27 1 0.01099382 0.75446789 0.40890603 1 0 0.127304 0 0.950373 0 0 0.145154 0 1.015877 0 0 0.147441 0 1.015166 0 0 0.09786 0.143628 0 1.016342 0 +H H28 1 0.32658776 0.11288651 0.04123678 1 0 0.125716 0 0.951046 0 0 0.145822 0 1.009003 0 0 0.148205 0 1.008152 0 0 0.095003 0.144096 0 1.009701 0 +H H29 1 0.17341259 0.88711405 0.54123735 1 0 0.125728 0 0.951045 0 0 0.145835 0 1.008997 0 0 0.148217 0 1.008147 0 0 0.095004 0.144109 0 1.009698 0 +H H30 1 0.67341067 0.88711299 0.95876298 1 0 0.12572 0 0.951052 0 0 0.145826 0 1.009011 0 0 0.148208 0 1.008161 0 0 0.09501 0.1441 0 1.009712 0 +H H31 1 0.82658845 0.11288759 0.45876182 1 0 0.125717 0 0.95106 0 0 0.145823 0 1.009013 0 0 0.148206 0 1.00816 0 0 0.095004 0.144098 0 1.009711 0 +H H32 1 0.42352294 0.97970054 0.09553146 1 0 0.122676 0 0.958584 0 0 0.144085 0 1.017765 0 0 0.146004 0 1.017806 0 0 0.09723 0.142809 0 1.017713 0 +H H33 1 0.07647616 0.02030103 0.59553178 1 0 0.122693 0 0.958559 0 0 0.144094 0 1.017748 0 0 0.146013 0 1.017789 0 0 0.097209 0.142817 0 1.017696 0 +H H34 1 0.57647550 0.02029896 0.90446830 1 0 0.122673 0 0.958552 0 0 0.144078 0 1.017745 0 0 0.145997 0 1.017786 0 0 0.097208 0.142803 0 1.017691 0 +H H35 1 0.92352365 0.97970062 0.40446739 1 0 0.122683 0 0.958581 0 0 0.144094 0 1.017755 0 0 0.146013 0 1.017797 0 0 0.097227 0.142821 0 1.017702 0 +H H36 1 0.54536621 0.11626899 0.04711947 1 0 0.130039 0 0.956925 0 0 0.149725 0 1.016438 0 0 0.151923 0 1.015959 0 0 0.099149 0.148206 0 1.016734 0 +H H37 1 0.95463359 0.88372996 0.54711932 1 0 0.130068 0 0.956896 0 0 0.149759 0 1.016397 0 0 0.151957 0 1.015918 0 0 0.099169 0.14824 0 1.016695 0 +H H38 1 0.45463344 0.88373051 0.95288088 1 0 0.130032 0 0.956922 0 0 0.149725 0 1.016431 0 0 0.151923 0 1.015952 0 0 0.099152 0.148206 0 1.016729 0 +H H39 1 0.04536719 0.11626847 0.45287985 1 0 0.130022 0 0.956951 0 0 0.149704 0 1.01647 0 0 0.151903 0 1.015991 0 0 0.099135 0.148185 0 1.016767 0 +H H40 1 0.00914146 0.65935947 0.17288892 1 0 0.055132 0 0.967107 0 0 0.059578 0 1.045229 0 0 0.062062 0 1.039312 0 0 0.136283 0.057619 0 1.049619 0 +H H41 1 0.49086228 0.34064093 0.67288954 1 0 0.055138 0 0.967174 0 0 0.05958 0 1.045276 0 0 0.062051 0 1.039364 0 0 0.136309 0.057628 0 1.049646 0 +H H42 1 0.99085690 0.34063896 0.82711142 1 0 0.055077 0 0.967166 0 0 0.059534 0 1.045284 0 0 0.062013 0 1.039364 0 0 0.136278 0.057576 0 1.04967 0 +H H43 1 0.50913876 0.65936071 0.32711140 1 0 0.055069 0 0.967243 0 0 0.059533 0 1.045331 0 0 0.061994 0 1.039421 0 0 0.1363 0.057584 0 1.049695 0 +H H44 1 0.16780954 0.83503765 0.13891080 1 0 0.109414 0 0.947556 0 0 0.128472 0 1.011125 0 0 0.129462 0 1.011233 0 0 0.111841 0.12765 0 1.011133 0 +H H45 1 0.33219435 0.16496386 0.63891096 1 0 0.109392 0 0.947555 0 0 0.128417 0 1.011165 0 0 0.12941 0 1.011273 0 0 0.111802 0.127596 0 1.01117 0 +H H46 1 0.83219125 0.16496078 0.86108954 1 0 0.109437 0 0.947548 0 0 0.128506 0 1.011095 0 0 0.129496 0 1.011203 0 0 0.111853 0.127683 0 1.011101 0 +H H47 1 0.66780661 0.83503671 0.36108880 1 0 0.109433 0 0.947558 0 0 0.128477 0 1.011133 0 0 0.12947 0 1.01124 0 0 0.111834 0.127655 0 1.011141 0 +H H48 1 0.12023341 0.01257746 0.16770431 1 0 0.120794 0 0.949547 0 0 0.137954 0 1.012882 0 0 0.139645 0 1.012805 0 0 0.111609 0.136659 0 1.012989 0 +H H49 1 0.37976789 0.98742294 0.66770534 1 0 0.120719 0 0.94955 0 0 0.137915 0 1.012849 0 0 0.139607 0 1.012773 0 0 0.1116 0.136618 0 1.012958 0 +H H50 1 0.87976616 0.98742097 0.83229545 1 0 0.120786 0 0.949524 0 0 0.137948 0 1.01286 0 0 0.139639 0 1.012783 0 0 0.111599 0.136652 0 1.012967 0 +H H51 1 0.62023306 0.01257763 0.33229559 1 0 0.120802 0 0.949541 0 0 0.13796 0 1.012875 0 0 0.139653 0 1.012799 0 0 0.111619 0.136664 0 1.012984 0 +H H52 1 0.06742883 0.94698072 0.07191112 1 0 0.079894 0 0.946121 0 0 0.098591 0 1.01542 0 0 0.098882 0 1.015649 0 0 0.096158 0.098227 0 1.0154 0 +H H53 1 0.43257268 0.05301981 0.57191126 1 0 0.079855 0 0.946019 0 0 0.098548 0 1.015338 0 0 0.09884 0 1.015566 0 0 0.09614 0.098185 0 1.015319 0 +H H54 1 0.93257074 0.05301772 0.92808923 1 0 0.079899 0 0.946136 0 0 0.0986 0 1.015432 0 0 0.09889 0 1.015663 0 0 0.096161 0.098236 0 1.015414 0 +H H55 1 0.56742820 0.94697969 0.42808908 1 0 0.079894 0 0.946128 0 0 0.098591 0 1.015421 0 0 0.098882 0 1.015651 0 0 0.096163 0.098228 0 1.015401 0 +H H56 1 0.68368947 0.89820253 0.19544973 1 0 0.11223 0 0.944075 0 0 0.131989 0 1.005235 0 0 0.133493 0 1.004435 0 0 0.112026 0.13085 0 1.005894 0 +H H57 1 0.81631264 0.10179838 0.69544992 1 0 0.112218 0 0.944062 0 0 0.13197 0 1.005222 0 0 0.133473 0 1.004427 0 0 0.112021 0.130831 0 1.00588 0 +H H58 1 0.31631027 0.10179804 0.80455061 1 0 0.112237 0 0.944074 0 0 0.131996 0 1.005236 0 0 0.1335 0 1.004436 0 0 0.112032 0.130857 0 1.005894 0 +H H59 1 0.18368718 0.89820326 0.30455043 1 0 0.112244 0 0.944044 0 0 0.131993 0 1.005209 0 0 0.133498 0 1.00441 0 0 0.112032 0.130854 0 1.005869 0 +H H60 1 0.76087150 0.99472029 0.11098130 1 0 0.090304 0 0.936116 0 0 0.113437 0 0.998266 0 0 0.113221 0 0.998659 0 0 0.103312 0.113531 0 0.998065 0 +H H61 1 0.73913200 0.00528072 0.61098214 1 0 0.090293 0 0.936164 0 0 0.113426 0 0.998297 0 0 0.11321 0 0.998691 0 0 0.103309 0.113519 0 0.998097 0 +H H62 1 0.23912946 0.00528028 0.88901905 1 0 0.090291 0 0.936121 0 0 0.113426 0 0.998271 0 0 0.113209 0 0.998664 0 0 0.103306 0.11352 0 0.998072 0 +H H63 1 0.26086904 0.99472092 0.38901879 1 0 0.090305 0 0.936127 0 0 0.113431 0 0.998277 0 0 0.113214 0 0.998672 0 0 0.103308 0.113525 0 0.998076 0 +H H64 1 0.83014505 0.04796711 0.20614590 1 0 0.117942 0 0.941424 0 0 0.136396 0 1.005058 0 0 0.137474 0 1.00486 0 0 0.116027 0.135429 0 1.005541 0 +H H65 1 0.66985590 0.95203486 0.70614586 1 0 0.117982 0 0.941415 0 0 0.136413 0 1.005058 0 0 0.137492 0 1.00486 0 0 0.116033 0.135446 0 1.005541 0 +H H66 1 0.16985460 0.95203240 0.79385445 1 0 0.117946 0 0.941412 0 0 0.136398 0 1.005053 0 0 0.137476 0 1.004854 0 0 0.116021 0.135431 0 1.005535 0 +H H67 1 0.33014400 0.04796785 0.29385448 1 0 0.117955 0 0.941414 0 0 0.136403 0 1.005047 0 0 0.137482 0 1.00485 0 0 0.116031 0.135436 0 1.00553 0 +C C68 1 0.90114155 0.36681592 0.10487556 1 0 0.780082 0 3.8095 0 0 0.745649 0 4.102003 0 0 0.779216 0 4.093289 0 0 0.215463 0.722666 0 4.107383 0 +C C69 1 0.59885700 0.63318403 0.60487626 1 0 0.780038 0 3.809393 0 0 0.745591 0 4.10192 0 0 0.779158 0 4.093206 0 0 0.215431 0.722608 0 4.107296 0 +C C70 1 0.09885924 0.63318251 0.89512360 1 0 0.779952 0 3.809509 0 0 0.74552 0 4.10201 0 0 0.779085 0 4.093295 0 0 0.215373 0.722537 0 4.107392 0 +C C71 1 0.40114273 0.36681655 0.39512409 1 0 0.779934 0 3.80942 0 0 0.745479 0 4.101961 0 0 0.779046 0 4.093249 0 0 0.215409 0.722498 0 4.107337 0 +C C72 1 0.00359425 0.32341624 0.03676782 1 0 -0.454455 0 3.624978 0 0 -0.528821 0 3.852272 0 0 -0.536123 0 3.854099 0 0 -0.242081 -0.523656 0 3.850964 0 +C C73 1 0.49640594 0.67658219 0.53676831 1 0 -0.454505 0 3.624869 0 0 -0.528856 0 3.852188 0 0 -0.536158 0 3.854018 0 0 -0.24212 -0.52369 0 3.850884 0 +C C74 1 0.99640532 0.67658219 0.96323194 1 0 -0.454556 0 3.624834 0 0 -0.528905 0 3.852159 0 0 -0.536204 0 3.853983 0 0 -0.242142 -0.523739 0 3.850855 0 +C C75 1 0.50359493 0.32341731 0.46323145 1 0 -0.454494 0 3.624958 0 0 -0.528834 0 3.852278 0 0 -0.536137 0 3.854109 0 0 -0.242117 -0.523671 0 3.850972 0 +C C76 1 0.38702736 0.56473562 0.13373905 1 0 0.794137 0 3.784948 0 0 0.758876 0 4.073246 0 0 0.793588 0 4.063212 0 0 0.219433 0.73519 0 4.07913 0 +C C77 1 0.11297393 0.43526376 0.63373803 1 0 0.794143 0 3.784823 0 0 0.758897 0 4.073092 0 0 0.793608 0 4.063057 0 0 0.219428 0.735209 0 4.078984 0 +C C78 1 0.61297107 0.43526388 0.86626071 1 0 0.794161 0 3.784891 0 0 0.7589 0 4.073177 0 0 0.793613 0 4.063143 0 0 0.21941 0.735213 0 4.079063 0 +C C79 1 0.88702580 0.56473681 0.36626114 1 0 0.794307 0 3.784629 0 0 0.758992 0 4.073005 0 0 0.793701 0 4.062973 0 0 0.219496 0.735296 0 4.078907 0 +C C80 1 0.48092113 0.64477944 0.07001941 1 0 -0.459581 0 3.617541 0 0 -0.532509 0 3.843142 0 0 -0.540173 0 3.844301 0 0 -0.243365 -0.527116 0 3.842251 0 +C C81 1 0.01907672 0.35522109 0.57001906 1 0 -0.459645 0 3.617381 0 0 -0.532592 0 3.842999 0 0 -0.540257 0 3.844157 0 0 -0.243388 -0.527196 0 3.842108 0 +C C82 1 0.51907730 0.35522007 0.92998093 1 0 -0.459622 0 3.617427 0 0 -0.532561 0 3.843035 0 0 -0.540225 0 3.844191 0 0 -0.243343 -0.527163 0 3.842143 0 +C C83 1 0.98092302 0.64477948 0.42998129 1 0 -0.459707 0 3.617352 0 0 -0.532622 0 3.842978 0 0 -0.540286 0 3.844136 0 0 -0.243388 -0.527222 0 3.842088 0 +C C84 1 0.43009074 0.18365928 0.15317716 1 0 0.800723 0 3.799042 0 0 0.769005 0 4.084068 0 0 0.803458 0 4.073776 0 0 0.232414 0.745479 0 4.090364 0 +C C85 1 0.06991068 0.81634221 0.65317781 1 0 0.800608 0 3.799174 0 0 0.768905 0 4.084167 0 0 0.803358 0 4.073873 0 0 0.232359 0.745383 0 4.090459 0 +C C86 1 0.56990892 0.81634022 0.84682259 1 0 0.800594 0 3.799178 0 0 0.768984 0 4.084041 0 0 0.803437 0 4.073749 0 0 0.232388 0.745453 0 4.090345 0 +C C87 1 0.93008914 0.18365943 0.34682136 1 0 0.800864 0 3.798971 0 0 0.769003 0 4.08418 0 0 0.803457 0 4.073887 0 0 0.232421 0.745481 0 4.090471 0 +C C88 1 0.43079929 0.09343530 0.07913291 1 0 -0.452532 0 3.660157 0 0 -0.529471 0 3.888212 0 0 -0.536577 0 3.891456 0 0 -0.242331 -0.524494 0 3.885985 0 +C C89 1 0.06920098 0.90656521 0.57913294 1 0 -0.452609 0 3.660077 0 0 -0.52955 0 3.888124 0 0 -0.536655 0 3.891367 0 0 -0.242357 -0.524574 0 3.885898 0 +C C90 1 0.56920036 0.90656420 0.92086684 1 0 -0.452478 0 3.660157 0 0 -0.529454 0 3.888196 0 0 -0.53656 0 3.891441 0 0 -0.242308 -0.524477 0 3.885971 0 +C C91 1 0.93079876 0.09343536 0.42086623 1 0 -0.452642 0 3.660127 0 0 -0.529524 0 3.888209 0 0 -0.53663 0 3.891454 0 0 -0.242384 -0.524551 0 3.885979 0 +C C92 1 0.89922057 0.71881247 0.18144944 1 0 0.40982 0 3.781985 0 0 0.33657 0 4.071523 0 0 0.365513 0 4.070312 0 0 0.185783 0.317213 0 4.071965 0 +C C93 1 0.60077278 0.28118525 0.68144789 1 0 0.409662 0 3.781782 0 0 0.336494 0 4.071176 0 0 0.365448 0 4.069953 0 0 0.185694 0.317136 0 4.071619 0 +C C94 1 0.10077664 0.28118704 0.81855091 1 0 0.409874 0 3.781876 0 0 0.336603 0 4.071438 0 0 0.365558 0 4.070215 0 0 0.185774 0.317246 0 4.071877 0 +C C95 1 0.39922948 0.71881639 0.31855245 1 0 0.409742 0 3.781893 0 0 0.336533 0 4.071359 0 0 0.365499 0 4.070123 0 0 0.185737 0.317175 0 4.071802 0 +C C96 1 0.07851042 0.91658373 0.13426465 1 0 -0.186772 0 3.672264 0 0 -0.287605 0 3.924539 0 0 -0.285431 0 3.936077 0 0 -0.132521 -0.288801 0 3.916714 0 +C C97 1 0.42148998 0.08341993 0.63426597 1 0 -0.186604 0 3.67213 0 0 -0.287452 0 3.924452 0 0 -0.285272 0 3.935969 0 0 -0.132473 -0.28865 0 3.91663 0 +C C98 1 0.92148923 0.08341577 0.86573511 1 0 -0.186783 0 3.672235 0 0 -0.287631 0 3.924533 0 0 -0.285452 0 3.936064 0 0 -0.132528 -0.288827 0 3.916709 0 +C C99 1 0.57850870 0.91658278 0.36573497 1 0 -0.186782 0 3.672301 0 0 -0.287605 0 3.924594 0 0 -0.285428 0 3.936117 0 0 -0.132527 -0.288802 0 3.916772 0 +C C100 1 0.79162780 0.95509169 0.16970748 1 0 -0.166184 0 3.639052 0 0 -0.26679 0 3.883066 0 0 -0.262769 0 3.892533 0 0 -0.131534 -0.269181 0 3.876813 0 +C C101 1 0.70837435 0.04490925 0.66970773 1 0 -0.166153 0 3.639054 0 0 -0.266726 0 3.883075 0 0 -0.26271 0 3.892545 0 0 -0.131504 -0.269121 0 3.876825 0 +C C102 1 0.20837185 0.04490781 0.83029287 1 0 -0.166176 0 3.639042 0 0 -0.266792 0 3.883062 0 0 -0.262769 0 3.892528 0 0 -0.131526 -0.269185 0 3.876809 0 +C C103 1 0.29162668 0.95509240 0.33029261 1 0 -0.166179 0 3.639031 0 0 -0.26677 0 3.883051 0 0 -0.262754 0 3.892522 0 0 -0.131515 -0.269164 0 3.876801 0 +N N104 1 0.92197460 0.85796863 0.16397599 1 0 -0.086837 0 3.49991 0 0 0.019613 0 3.729318 0 0 -0.000492 0 3.754004 0 0 -0.282006 0.032924 0 3.712296 0 +N N105 1 0.57802895 0.14203446 0.66397686 1 0 -0.086769 0 3.500194 0 0 0.019654 0 3.729573 0 0 -0.000448 0 3.754259 0 0 -0.281928 0.032961 0 3.712555 0 +N N106 1 0.07802505 0.14203088 0.83602377 1 0 -0.086842 0 3.499847 0 0 0.019619 0 3.729261 0 0 -0.00049 0 3.753945 0 0 -0.281999 0.03293 0 3.712239 0 +N N107 1 0.42197209 0.85796718 0.33602349 1 0 -0.086752 0 3.500135 0 0 0.01967 0 3.729505 0 0 -0.000429 0 3.754186 0 0 -0.281972 0.032981 0 3.712487 0 +O O108 1 0.95915013 0.36043213 0.17564031 1 0 -0.826885 0 2.102417 0 0 -0.786085 0 2.362399 0 0 -0.81268 0 2.350511 0 0 -0.439485 -0.766788 0 2.37038 0 +O O109 1 0.54084958 0.63956881 0.67564044 1 0 -0.826908 0 2.10244 0 0 -0.786103 0 2.362421 0 0 -0.812692 0 2.350524 0 0 -0.439511 -0.766809 0 2.370401 0 +O O110 1 0.04084953 0.63956737 0.82435944 1 0 -0.826836 0 2.1024 0 0 -0.786023 0 2.362359 0 0 -0.812625 0 2.350493 0 0 -0.439454 -0.766726 0 2.370338 0 +O O111 1 0.45915015 0.36043177 0.32435932 1 0 -0.826818 0 2.102376 0 0 -0.786006 0 2.362351 0 0 -0.812603 0 2.350469 0 0 -0.439462 -0.766711 0 2.370331 0 +O O112 1 0.75868656 0.40725605 0.09510771 1 0 -0.677779 0 1.945186 0 0 -0.635093 0 2.169224 0 0 -0.660507 0 2.162679 0 0 -0.345892 -0.617254 0 2.173396 0 +O O113 1 0.74131575 0.59274498 0.59510835 1 0 -0.677727 0 1.945046 0 0 -0.635022 0 2.169078 0 0 -0.660437 0 2.162532 0 0 -0.345849 -0.617178 0 2.173248 0 +O O114 1 0.24131439 0.59274452 0.90489146 1 0 -0.6777 0 1.94518 0 0 -0.635027 0 2.16924 0 0 -0.660442 0 2.162695 0 0 -0.345849 -0.61719 0 2.173412 0 +O O115 1 0.25868529 0.40725666 0.40489200 1 0 -0.677689 0 1.94506 0 0 -0.634994 0 2.169111 0 0 -0.660409 0 2.162567 0 0 -0.345856 -0.61715 0 2.17328 0 +O O116 1 0.46273885 0.50188529 0.18874547 1 0 -0.822002 0 2.168249 0 0 -0.77556 0 2.421546 0 0 -0.804442 0 2.413173 0 0 -0.436412 -0.754672 0 2.426725 0 +O O117 1 0.03726136 0.49811722 0.68874565 1 0 -0.821977 0 2.168121 0 0 -0.775555 0 2.421449 0 0 -0.804436 0 2.413077 0 0 -0.43644 -0.754666 0 2.426628 0 +O O118 1 0.53726081 0.49811421 0.81125370 1 0 -0.821999 0 2.168214 0 0 -0.775565 0 2.421524 0 0 -0.804448 0 2.413151 0 0 -0.436417 -0.754679 0 2.426701 0 +O O119 1 0.96273968 0.50188442 0.31125352 1 0 -0.822035 0 2.168065 0 0 -0.77558 0 2.421405 0 0 -0.804463 0 2.413033 0 0 -0.436443 -0.754686 0 2.426589 0 +O O120 1 0.23183464 0.55971691 0.13518166 1 0 -0.698015 0 1.959793 0 0 -0.654857 0 2.19529 0 0 -0.6809 0 2.18671 0 0 -0.360063 -0.636562 0 2.200794 0 +O O121 1 0.26816430 0.44028353 0.63518175 1 0 -0.698026 0 1.959771 0 0 -0.65488 0 2.195274 0 0 -0.680918 0 2.18669 0 0 -0.36007 -0.636596 0 2.20078 0 +O O122 1 0.76816510 0.44028366 0.86481809 1 0 -0.698046 0 1.959787 0 0 -0.654865 0 2.195251 0 0 -0.680907 0 2.186671 0 0 -0.360061 -0.63657 0 2.200756 0 +O O123 1 0.73183552 0.55971811 0.36481800 1 0 -0.698076 0 1.959699 0 0 -0.654904 0 2.195235 0 0 -0.680938 0 2.186648 0 0 -0.360098 -0.636615 0 2.200743 0 +O O124 1 0.56536841 0.20590938 0.18904155 1 0 -0.728895 0 2.006025 0 0 -0.688397 0 2.255265 0 0 -0.714479 0 2.245249 0 0 -0.39936 -0.669737 0 2.261672 0 +O O125 1 0.93463006 0.79409154 0.68904320 1 0 -0.728866 0 2.005992 0 0 -0.688367 0 2.255211 0 0 -0.714447 0 2.245194 0 0 -0.399349 -0.6697 0 2.261619 0 +O O126 1 0.43463125 0.79409012 0.81095762 1 0 -0.728853 0 2.006048 0 0 -0.688384 0 2.255221 0 0 -0.714465 0 2.245205 0 0 -0.399339 -0.669725 0 2.26163 0 +O O127 1 0.06536976 0.20591010 0.31095714 1 0 -0.728943 0 2.005953 0 0 -0.688393 0 2.25524 0 0 -0.714474 0 2.245223 0 0 -0.399347 -0.669726 0 2.261648 0 +O O128 1 0.29432893 0.22849493 0.17523555 1 0 -0.732448 0 2.002864 0 0 -0.692746 0 2.24985 0 0 -0.718546 0 2.239356 0 0 -0.392064 -0.674286 0 2.256487 0 +O O129 1 0.20566871 0.77150546 0.67523615 1 0 -0.732321 0 2.003017 0 0 -0.692627 0 2.250007 0 0 -0.718438 0 2.239535 0 0 -0.391995 -0.674177 0 2.256631 0 +O O130 1 0.70567081 0.77150564 0.82476420 1 0 -0.732393 0 2.002918 0 0 -0.692726 0 2.249851 0 0 -0.718528 0 2.239363 0 0 -0.392058 -0.674261 0 2.256485 0 +O O131 1 0.79432973 0.22849404 0.32476361 1 0 -0.732423 0 2.002949 0 0 -0.692674 0 2.250009 0 0 -0.718479 0 2.239524 0 0 -0.392018 -0.67422 0 2.256635 0 +O O132 1 0.76661398 0.65977153 0.20545483 1 0 -0.609029 0 2.130895 0 0 -0.567726 0 2.390999 0 0 -0.592432 0 2.386122 0 0 -0.357508 -0.550476 0 2.394042 0 +O O133 1 0.73339697 0.34023365 0.70545791 1 0 -0.609023 0 2.130327 0 0 -0.567767 0 2.39041 0 0 -0.592468 0 2.385506 0 0 -0.357521 -0.550505 0 2.393449 0 +O O134 1 0.23338698 0.34022904 0.79454552 1 0 -0.609031 0 2.130819 0 0 -0.567706 0 2.390902 0 0 -0.592416 0 2.38602 0 0 -0.357501 -0.550459 0 2.393946 0 +O O135 1 0.26660537 0.65976906 0.29454361 1 0 -0.609014 0 2.130526 0 0 -0.567741 0 2.390606 0 0 -0.592446 0 2.385706 0 0 -0.357522 -0.550477 0 2.393645 0 diff --git a/qmof_database/relaxed_structures/qmof-d35757d.cif b/qmof_database/relaxed_structures/qmof-d35757d.cif new file mode 100644 index 0000000000000000000000000000000000000000..af2c1318d777fa710f9e1817584327c39346bc0a --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-d35757d.cif @@ -0,0 +1,137 @@ +# generated using pymatgen +data_NdCuH14C16N2O13 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.13368353 +_cell_length_b 10.99205783 +_cell_length_c 12.20762232 +_cell_angle_alpha 108.57622173 +_cell_angle_beta 101.36385197 +_cell_angle_gamma 98.36775949 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural NdCuH14C16N2O13 +_chemical_formula_sum 'Nd2 Cu2 H28 C32 N4 O26' +_cell_volume 988.48239125 +_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 +Nd Nd0 1 0.45269792 0.73633701 0.42353424 1 2.309403 -6.1e-05 1.597524 0.0 2.209522 0.00014 1.954104 0.0 2.248281 -0.000239 1.913159 0.0 1.471472 2.124326 0.000242 2.089587 0.0 +Nd Nd1 1 0.54730148 0.26366133 0.57646508 1 2.309408 -5.2e-05 1.597535 0.0 2.209523 0.000149 1.954123 0.0 2.248285 -0.000244 1.913172 0.0 1.471461 2.124367 0.000243 2.089535 0.0 +Cu Cu2 1 0.48979653 0.76127654 0.95700429 1 0.824492 0.690945 1.893999 0.51 0.793252 0.772808 2.301231 0.619 0.880241 0.837783 2.234193 0.704 0.754664 0.73994 0.725954 2.348868 0.563 +Cu Cu3 1 0.51020344 0.23872376 0.04299650 1 0.824446 0.690932 1.894046 0.51 0.793167 0.772801 2.301265 0.619 0.880157 0.83778 2.234258 0.704 0.754644 0.739845 0.725996 2.348974 0.563 +H H4 1 0.95736095 0.53141432 0.20968329 1 0.114011 0.000154 0.928188 0.0 0.126833 -7.2e-05 0.982151 0.0 0.129789 -7.7e-05 0.979956 0.0 0.121122 0.12441 -5.6e-05 0.984288 0.0 +H H5 1 0.04263943 0.46858308 0.79031178 1 0.114003 0.000153 0.928194 0.0 0.12681 -7.2e-05 0.982176 0.0 0.129766 -7.7e-05 0.979984 0.0 0.1211 0.124381 -5.6e-05 0.984312 0.0 +H H6 1 0.05725072 0.63106350 0.06993192 1 0.122628 0.000573 0.966843 0.0 0.12939 0.000596 1.030413 0.0 0.13412 0.000442 1.027665 0.0 0.112275 0.125858 0.000721 1.032784 0.001 +H H7 1 0.94274687 0.36893292 0.93006168 1 0.122672 0.000572 0.966807 0.0 0.129412 0.000596 1.030404 0.0 0.134143 0.000441 1.027654 0.0 0.11227 0.125878 0.000721 1.032781 0.001 +H H8 1 0.84807050 0.72688832 0.95601975 1 0.099791 0.000925 0.928441 0.002 0.11071 0.000771 0.98507 0.002 0.113744 0.000562 0.981856 0.001 0.128007 0.108288 0.000933 0.98772 0.002 +H H9 1 0.15192401 0.27310613 0.04397286 1 0.099858 0.000925 0.928303 0.002 0.110731 0.000771 0.985001 0.002 0.113761 0.000562 0.981788 0.001 0.127993 0.108307 0.000934 0.987657 0.002 +H H10 1 0.05789400 0.00253852 0.69494308 1 0.113688 0.000105 0.923284 0.0 0.127018 -5.6e-05 0.975353 0.0 0.130795 -6.1e-05 0.972354 0.0 0.117743 0.123916 -4e-05 0.978259 0.0 +H H11 1 0.94211114 0.99746669 0.30506229 1 0.113689 0.000103 0.923252 0.0 0.127055 -5.6e-05 0.97527 0.0 0.130832 -6e-05 0.972274 0.0 0.117746 0.123952 -4e-05 0.978177 0.0 +H H12 1 0.93926781 0.91211683 0.83462605 1 0.12216 0.0005 0.967179 0.0 0.127969 0.000515 1.029844 0.0 0.133525 0.000378 1.025856 0.0 0.110389 0.123836 0.000629 1.033033 0.001 +H H13 1 0.06073455 0.08788740 0.16537703 1 0.122188 0.0005 0.967154 0.0 0.127993 0.000515 1.029819 0.0 0.133547 0.000378 1.025829 0.0 0.110406 0.12386 0.00063 1.033008 0.001 +H H14 1 0.13091552 0.81390833 0.95672016 1 0.089643 0.000947 0.931695 0.002 0.099518 0.000819 0.992392 0.001 0.102035 0.000608 0.989596 0.001 0.123738 0.097493 0.000978 0.994696 0.002 +H H15 1 0.86908444 0.18609196 0.04328145 1 0.089661 0.000948 0.931678 0.002 0.099534 0.000819 0.992373 0.001 0.102055 0.000608 0.989567 0.001 0.123763 0.097512 0.000978 0.99468 0.002 +H H16 1 0.61736369 0.61918198 0.60634445 1 0.445971 -2e-06 0.848258 0.0 0.417016 -1e-06 0.908454 0.0 0.428766 -1e-06 0.891209 0.0 0.299767 0.408595 -0.0 0.92056 0.0 +H H17 1 0.38263446 0.38081636 0.39365470 1 0.445977 -2e-06 0.848247 0.0 0.417025 -1e-06 0.908439 0.0 0.428774 -1e-06 0.891197 0.0 0.299788 0.408598 0.0 0.920548 0.0 +H H18 1 0.46276034 0.65626751 0.65587487 1 0.433157 4.4e-05 0.860766 0.0 0.404809 2.9e-05 0.919899 0.0 0.415702 2.5e-05 0.904003 0.0 0.296983 0.396924 4e-05 0.931239 0.0 +H H19 1 0.53723684 0.34373182 0.34412363 1 0.433155 4.5e-05 0.860765 0.0 0.404811 2.9e-05 0.919889 0.0 0.415703 2.5e-05 0.903994 0.0 0.297006 0.396924 4e-05 0.931234 0.0 +H H20 1 0.74758610 0.97330787 0.57157015 1 0.436121 -2e-06 0.844731 0.0 0.410564 -3e-06 0.906679 0.0 0.420353 -1e-06 0.892175 0.0 0.309679 0.403463 -4e-06 0.91702 0.0 +H H21 1 0.25241511 0.02669242 0.42843244 1 0.436116 -2e-06 0.844717 0.0 0.410562 -3e-06 0.906673 0.0 0.420351 -1e-06 0.892169 0.0 0.309681 0.403463 -4e-06 0.917012 0.0 +H H22 1 0.72425002 0.88206365 0.64263297 1 0.425319 -0.000101 0.860363 0.0 0.397601 -6.2e-05 0.929731 0.0 0.406635 -4.7e-05 0.916471 0.0 0.304592 0.39131 -7e-05 0.938767 0.0 +H H23 1 0.27575034 0.11793371 0.35736619 1 0.42529 -0.000101 0.860308 0.0 0.39757 -6.2e-05 0.929754 0.0 0.406606 -4.7e-05 0.91649 0.0 0.304581 0.391276 -6.9e-05 0.938799 0.0 +H H24 1 0.12639364 0.78344216 0.28706604 1 0.427264 -5.4e-05 0.840354 0.0 0.403584 -4e-05 0.905822 0.0 0.410579 -3.6e-05 0.895584 0.0 0.319254 0.39878 -3.9e-05 0.91265 0.0 +H H25 1 0.87360113 0.21655320 0.71293262 1 0.427256 -5.3e-05 0.84046 0.0 0.403582 -4e-05 0.905845 0.0 0.410577 -3.6e-05 0.895607 0.0 0.319251 0.398774 -3.9e-05 0.912678 0.0 +H H26 1 0.26397499 0.87980923 0.25883179 1 0.447961 0.000188 0.841706 0.0 0.417788 0.000179 0.903706 0.0 0.427502 9.9e-05 0.889491 0.0 0.312698 0.410733 0.000271 0.913897 0.0 +H H27 1 0.73602064 0.12018910 0.74116785 1 0.447954 0.000189 0.841713 0.0 0.417778 0.000179 0.90372 0.0 0.427491 9.9e-05 0.889504 0.0 0.312677 0.410723 0.000271 0.913909 0.0 +H H28 1 0.92899685 0.40645657 0.36883492 1 0.104754 1.4e-05 0.923865 0.0 0.120608 1.1e-05 0.981519 0.0 0.122066 1.7e-05 0.982213 0.0 0.100779 0.119641 6e-06 0.98122 0.0 +H H29 1 0.07100186 0.59354372 0.63116652 1 0.104746 1.2e-05 0.923857 0.0 0.1206 1.1e-05 0.981516 0.0 0.122057 1.7e-05 0.982211 0.0 0.10078 0.119631 6e-06 0.981212 0.0 +H H30 1 0.09297621 0.38458230 0.47437117 1 0.124168 -6e-06 0.928267 0.0 0.138187 -3e-06 0.984168 0.0 0.141252 -2e-06 0.982727 0.0 0.107316 0.13585 -3e-06 0.985735 0.0 +H H31 1 0.90702530 0.61541899 0.52563012 1 0.124164 -7e-06 0.928274 0.0 0.138185 -3e-06 0.984173 0.0 0.141249 -2e-06 0.982731 0.0 0.107311 0.135842 -3e-06 0.985742 0.0 +C C32 1 0.60342437 0.63743505 0.11518976 1 0.071107 -0.008944 3.707464 -0.006 0.065074 -0.002533 3.956187 -0.001 0.069134 -0.003875 3.974886 -0.002 0.113814 0.062179 -0.001602 3.944837 -0.001 +C C33 1 0.39657572 0.36256135 0.88480663 1 0.071068 -0.008943 3.707455 -0.006 0.064995 -0.002533 3.956246 -0.001 0.069052 -0.003875 3.974949 -0.002 0.113783 0.062104 -0.001601 3.944892 -0.001 +C C34 1 0.70797540 0.57975080 0.17971785 1 -0.069569 0.006275 3.652942 0.006 -0.057955 0.002146 3.893035 0.002 -0.065069 0.002201 3.910072 0.002 0.014275 -0.05425 0.00218 3.882793 0.002 +C C35 1 0.29202555 0.42024856 0.82027951 1 -0.069422 0.006273 3.652749 0.006 -0.057904 0.002145 3.892961 0.002 -0.065014 0.002201 3.910001 0.002 0.01427 -0.054194 0.002181 3.882708 0.002 +C C36 1 0.87268232 0.57639852 0.16167212 1 -0.005316 -0.012746 3.64426 -0.008 -0.032454 -0.004777 3.891105 -0.003 -0.025787 -0.005385 3.903277 -0.003 -0.050442 -0.037365 -0.004294 3.884388 -0.002 +C C37 1 0.12731709 0.42359987 0.83832312 1 -0.005297 -0.012743 3.644316 -0.008 -0.032398 -0.004775 3.891177 -0.003 -0.025732 -0.005384 3.903349 -0.003 -0.050394 -0.037302 -0.004293 3.884443 -0.002 +C C38 1 0.92849776 0.63095931 0.08326005 1 -0.117113 0.009533 3.702765 0.01 -0.128067 0.003949 3.953467 0.005 -0.133536 0.00363 3.968232 0.004 -0.077324 -0.124765 0.004164 3.944243 0.005 +C C39 1 0.07150040 0.36903908 0.91673421 1 -0.117254 0.009534 3.703025 0.01 -0.128191 0.003949 3.953705 0.005 -0.133659 0.00363 3.968466 0.004 -0.077376 -0.124887 0.004165 3.94448 0.005 +C C40 1 0.81594962 0.68494947 0.02083159 1 0.156198 -0.011647 3.646102 -0.008 0.12416 -0.003211 3.900572 -0.002 0.135104 -0.004853 3.915431 -0.003 0.06097 0.116964 -0.001924 3.891182 -0.001 +C C41 1 0.18404797 0.31504695 0.97916283 1 0.156166 -0.011649 3.646119 -0.008 0.124153 -0.003211 3.900576 -0.002 0.135103 -0.004854 3.91543 -0.003 0.060999 0.116958 -0.001923 3.891198 -0.001 +C C42 1 0.42323974 0.65003541 0.12244840 1 0.637159 -0.0063 3.908712 -0.005 0.588487 -0.001021 4.218068 -0.001 0.625144 -0.001039 4.209444 -0.001 0.214833 0.563489 -0.000915 4.220743 -0.001 +C C43 1 0.57675926 0.34996590 0.87755011 1 0.637076 -0.006303 3.908719 -0.005 0.588474 -0.001022 4.217976 -0.001 0.625133 -0.001039 4.209352 -0.001 0.214843 0.563472 -0.000915 4.220668 -0.001 +C C44 1 0.65380607 0.52250579 0.26804384 1 0.704362 0.000349 3.895587 0.0 0.652341 0.000408 4.200828 0.001 0.6889 0.000169 4.189242 0.0 0.231777 0.627891 0.000681 4.204708 0.001 +C C45 1 0.34619795 0.47749553 0.73195533 1 0.704185 0.000349 3.895777 0.0 0.652228 0.000408 4.200953 0.001 0.688779 0.000169 4.189384 0.0 0.231757 0.627763 0.000681 4.204848 0.001 +C C46 1 0.40892491 0.91695880 0.82464731 1 0.063952 -0.005115 3.714416 -0.003 0.054084 -0.000897 3.971992 0.0 0.05752 -0.002212 3.989947 -0.001 0.111211 0.051201 0.000313 3.961824 0.001 +C C47 1 0.59107715 0.08304443 0.17535708 1 0.063967 -0.005113 3.714425 -0.003 0.054128 -0.000898 3.971975 0.0 0.057566 -0.00221 3.989924 -0.001 0.111255 0.051249 0.000315 3.961807 0.001 +C C48 1 0.30976705 0.96593301 0.74876942 1 -0.068526 0.003851 3.662597 0.004 -0.056506 0.001124 3.903781 0.001 -0.062751 0.001136 3.920584 0.001 0.015191 -0.053504 0.001176 3.894771 0.001 +C C49 1 0.69023724 0.03406925 0.25123416 1 -0.068554 0.003848 3.662667 0.004 -0.056534 0.001125 3.903897 0.001 -0.062782 0.001136 3.920692 0.001 0.015121 -0.053522 0.001177 3.894884 0.001 +C C50 1 0.13856603 0.96462574 0.75285161 1 0.002274 -0.009241 3.630997 -0.006 -0.025591 -0.003126 3.876657 -0.002 -0.020707 -0.003652 3.890837 -0.002 -0.048677 -0.029201 -0.002596 3.86842 -0.001 +C C51 1 0.86143535 0.03537947 0.24715164 1 0.002256 -0.009224 3.631005 -0.006 -0.025608 -0.003126 3.876613 -0.002 -0.020733 -0.003649 3.890804 -0.002 -0.048651 -0.029219 -0.002595 3.868379 -0.001 +C C52 1 0.07125930 0.91222491 0.82873195 1 -0.085205 0.007548 3.668799 0.008 -0.097128 0.003107 3.917837 0.004 -0.102315 0.002753 3.933157 0.003 -0.068678 -0.093853 0.003351 3.907959 0.004 +C C53 1 0.92874305 0.08777932 0.17127195 1 -0.085287 0.007544 3.668828 0.008 -0.09722 0.003107 3.917878 0.004 -0.102401 0.002752 3.933195 0.003 -0.068713 -0.093944 0.003351 3.908005 0.004 +C C54 1 0.17565870 0.85881320 0.89715807 1 0.145279 -0.008989 3.664742 -0.006 0.111562 -0.002158 3.923835 -0.001 0.122312 -0.003496 3.939012 -0.002 0.055785 0.104542 -0.001021 3.914001 0.0 +C C55 1 0.82434182 0.14118905 0.10284501 1 0.145332 -0.008992 3.664737 -0.006 0.111625 -0.002159 3.923802 -0.001 0.122377 -0.003494 3.93898 -0.002 0.055754 0.104604 -0.001021 3.913983 0.0 +C C56 1 0.59814690 0.92144501 0.83894881 1 0.621945 -0.007778 3.909063 -0.007 0.568717 -0.001612 4.224898 -0.002 0.604616 -0.001606 4.218477 -0.001 0.214256 0.544023 -0.001403 4.229351 -0.002 +C C57 1 0.40185237 0.07855722 0.16105574 1 0.621971 -0.007777 3.908993 -0.007 0.568685 -0.001612 4.22489 -0.002 0.604593 -0.001607 4.218458 -0.001 0.214298 0.543989 -0.0014 4.229373 -0.002 +C C58 1 0.37888080 0.01222609 0.65956999 1 0.731796 0.000747 3.887424 0.001 0.684388 0.000695 4.181304 0.001 0.720056 0.000414 4.169254 0.001 0.238788 0.659771 0.000999 4.185439 0.001 +C C59 1 0.62111609 0.98777223 0.34042982 1 0.731872 0.000747 3.887421 0.001 0.68436 0.000694 4.181457 0.001 0.720052 0.000414 4.169373 0.001 0.238789 0.659725 0.001 4.18562 0.001 +C C60 1 0.16536102 0.54474552 0.41757643 1 0.688694 -3.8e-05 3.879606 0.0 0.641674 -1.3e-05 4.192027 0.0 0.674259 -0.0 4.184301 0.0 0.191737 0.620654 -8e-06 4.190254 0.0 +C C61 1 0.83463769 0.45525477 0.58242501 1 0.688754 -3.9e-05 3.879492 0.0 0.641744 -1.3e-05 4.191901 0.0 0.674328 -1e-06 4.184174 0.0 0.191771 0.620725 -8e-06 4.190113 0.0 +C C62 1 0.03526610 0.45956589 0.45008429 1 -0.234197 5e-06 3.66 0.0 -0.270266 -5e-06 3.904566 0.0 -0.27573 -7e-06 3.912963 0.0 -0.162355 -0.267174 -4e-06 3.900179 0.0 +C C63 1 0.96473290 0.54043541 0.54991585 1 -0.234208 7e-06 3.659992 0.0 -0.270286 -5e-06 3.904564 0.0 -0.275748 -6e-06 3.912958 0.0 -0.162373 -0.267194 -4e-06 3.90018 0.0 +N N64 1 0.65830994 0.68678072 0.03717418 1 -0.30746 0.073527 3.384605 0.095 -0.265919 0.050325 3.687753 0.069 -0.295009 0.041482 3.708033 0.061 -0.354528 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0.61344928 0.19496669 1 -0.661119 0.013986 2.014966 0.019 -0.624986 0.007399 2.258571 0.011 -0.649771 0.003432 2.25013 0.005 -0.346269 -0.600255 0.011862 2.26403 0.016 +O O71 1 0.64182368 0.38655597 0.80503444 1 -0.661062 0.013987 2.014923 0.019 -0.624961 0.0074 2.258517 0.011 -0.649748 0.003432 2.250074 0.005 -0.346254 -0.600227 0.011863 2.263974 0.016 +O O72 1 0.65394872 0.60319604 0.36864912 1 -0.700384 0.001435 2.006028 0.002 -0.652786 0.00069 2.251313 0.001 -0.677724 0.000389 2.239312 0.0 -0.389739 -0.627022 0.001063 2.260139 0.001 +O O73 1 0.34605963 0.39680725 0.63135202 1 -0.700322 0.001434 2.006154 0.002 -0.652718 0.00069 2.2514 0.001 -0.67764 0.00039 2.239375 0.0 -0.389741 -0.626962 0.001063 2.260226 0.001 +O O74 1 0.62415951 0.39843137 0.23786911 1 -0.628285 5.6e-05 2.001389 0.002 -0.5804 -0.000546 2.243317 0.001 -0.6119 -0.001023 2.232607 0.0 -0.299933 -0.558558 0.000121 2.250771 0.002 +O O75 1 0.37584171 0.60156894 0.76213103 1 -0.628237 5.7e-05 2.001444 0.002 -0.580369 -0.000546 2.243352 0.001 -0.611869 -0.001024 2.232642 0.0 -0.299927 -0.558522 0.000125 2.250798 0.002 +O O76 1 0.66106943 0.85368826 0.89877396 1 -0.570505 0.094457 2.051893 0.13 -0.547808 0.063537 2.33767 0.095 -0.590885 0.048019 2.331459 0.078 -0.316762 -0.519467 0.073352 2.342525 0.104 +O O77 1 0.33892801 0.14631200 0.10122977 1 -0.570587 0.094456 2.051954 0.13 -0.547799 0.063538 2.337672 0.095 -0.590872 0.048019 2.331457 0.078 -0.31676 -0.519457 0.073338 2.342562 0.104 +O O78 1 0.68664303 0.99045415 0.79784858 1 -0.600547 0.015132 2.003452 0.02 -0.547859 0.008057 2.229798 0.012 -0.574106 0.003719 2.2209 0.006 -0.291282 -0.528933 0.012789 2.235371 0.017 +O O79 1 0.31335555 0.00955003 0.20215809 1 -0.600571 0.015134 2.003457 0.02 -0.547868 0.008058 2.229818 0.012 -0.574143 0.003719 2.220946 0.006 -0.291319 -0.52892 0.012789 2.235367 0.017 +O O80 1 0.40280436 0.13439872 0.67818564 1 -0.712226 0.00051 2.022594 0.001 -0.666113 0.000187 2.265745 0.0 -0.69293 4.3e-05 2.257123 0.0 -0.372562 -0.640342 0.000443 2.272476 0.001 +O O81 1 0.59718934 0.86560158 0.32181269 1 -0.712238 0.000509 2.022592 0.001 -0.666075 0.000187 2.265769 0.0 -0.692897 4.2e-05 2.257134 0.0 -0.372571 -0.640289 0.000443 2.272509 0.001 +O O82 1 0.40009051 0.92504019 0.57054073 1 -0.730347 0.001541 2.067473 0.002 -0.688068 0.000837 2.324128 0.001 -0.71279 0.00051 2.311485 0.001 -0.382562 -0.66168 0.001209 2.332745 0.002 +O O83 1 0.59991139 0.07495813 0.42946137 1 -0.730368 0.001541 2.067544 0.002 -0.688063 0.000838 2.324276 0.001 -0.712794 0.00051 2.311619 0.001 -0.382555 -0.661676 0.00121 2.332907 0.002 +O O84 1 0.53778937 0.68138061 0.60779472 1 -0.922147 -1.6e-05 1.830594 0.0 -0.876363 -3e-05 2.013587 0.0 -0.894733 -3.8e-05 1.980215 0.0 -0.640869 -0.855983 1.1e-05 2.040475 0.0 +O O85 1 0.46220542 0.31861480 0.39219985 1 -0.922156 -1.7e-05 1.830592 0.0 -0.876379 -3e-05 2.013598 0.0 -0.894752 -3.7e-05 1.980223 0.0 -0.640903 -0.855994 1.1e-05 2.040499 0.0 +O O86 1 0.73920189 0.88057527 0.56426860 1 -0.866597 -0.000105 1.836342 0.0 -0.827097 -0.000101 2.012899 0.0 -0.844211 -7.9e-05 1.983899 0.0 -0.625336 -0.808824 -0.000112 2.036514 0.0 +O O87 1 0.26079905 0.11942405 0.43573203 1 -0.866567 -0.000105 1.836294 0.0 -0.827076 -0.000101 2.012945 0.0 -0.844191 -8e-05 1.98394 0.0 -0.625338 -0.808805 -0.000112 2.036559 0.0 +O O88 1 0.23636972 0.84706572 0.32123661 1 -0.879084 0.000248 1.919257 0.0 -0.834619 0.000173 2.103848 0.0 -0.850786 9.2e-05 2.075044 0.0 -0.596143 -0.817373 0.000277 2.126493 0.0 +O O89 1 0.76362689 0.15293163 0.67876205 1 -0.879077 0.000247 1.919404 0.0 -0.834614 0.000173 2.103936 0.0 -0.850787 9.2e-05 2.075137 0.0 -0.596123 -0.817369 0.000277 2.126584 0.0 +O O90 1 0.15531492 0.66363265 0.43148734 1 -0.707619 2.6e-05 1.927551 0.0 -0.663896 -5e-06 2.164554 0.0 -0.687403 -2.3e-05 2.155313 0.0 -0.398167 -0.641417 2.6e-05 2.170303 0.0 +O O91 1 0.84468938 0.33636961 0.56851624 1 -0.707661 2.6e-05 1.927509 0.0 -0.663927 -5e-06 2.164491 0.0 -0.687434 -2.3e-05 2.155251 0.0 -0.398186 -0.641461 2.6e-05 2.170238 0.0 +O O92 1 0.28604126 0.49923389 0.37652988 1 -0.712966 0.000128 2.010197 0.0 -0.662854 4.2e-05 2.243281 0.0 -0.68706 1.7e-05 2.23185 0.0 -0.362373 -0.640689 7.6e-05 2.250238 0.0 +O O93 1 0.71395688 0.50076443 0.62347090 1 -0.713001 0.000129 2.010185 0.0 -0.662879 4.2e-05 2.243247 0.0 -0.687085 1.7e-05 2.231813 0.0 -0.362393 -0.64072 7.6e-05 2.250194 0.0 diff --git a/qmof_database/relaxed_structures/qmof-d3f640f.cif b/qmof_database/relaxed_structures/qmof-d3f640f.cif new file mode 100644 index 0000000000000000000000000000000000000000..82dc775c7c12485df4b016b9e0a5c29aaaf483b7 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-d3f640f.cif @@ -0,0 +1,201 @@ +# generated using pymatgen +data_CdH14C17O10 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.67491196 +_cell_length_b 11.34575066 +_cell_length_c 22.54321978 +_cell_angle_alpha 90.00027460 +_cell_angle_beta 89.99977333 +_cell_angle_gamma 109.75893223 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH14C17O10 +_chemical_formula_sum 'Cd4 H56 C68 O40' +_cell_volume 1847.43479610 +_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 0.90712770 0.00000874 0.41975929 1 1.33645 0 0.764846 1.044069 0 1.981284 0 +Cd Cd1 1 0.09287717 0.99999319 0.91975841 1 1.336504 0 0.764834 1.044034 0 1.981315 0 +Cd Cd2 1 0.90712804 0.00000556 0.08024124 1 1.336363 0 0.764834 1.044039 0 1.981369 0 +Cd Cd3 1 0.09287407 0.99999094 0.58024258 1 1.336478 0 0.764813 1.04399 0 1.981389 0 +H H4 1 0.04138132 0.47318904 0.24999944 1 0.062317 0 0.094409 0.101206 0 1.047219 0 +H H5 1 0.95861989 0.52680690 0.75000021 1 0.062288 0 0.094433 0.101195 0 1.047267 0 +H H6 1 0.56838578 0.52662594 0.24999870 1 0.059897 0 0.094074 0.100655 0 1.046502 0 +H H7 1 0.43161162 0.47337281 0.74999962 1 0.059857 0 0.094073 0.100667 0 1.046527 0 +H H8 1 0.87281750 0.32285554 0.25000002 1 0.035769 0 0.105141 0.118906 0 0.963885 0 +H H9 1 0.12718204 0.67714227 0.75000052 1 0.035786 0 0.105152 0.118924 0 0.963873 0 +H H10 1 0.55017709 0.67701662 0.24999978 1 0.051159 0 0.104637 0.118447 0 0.963635 0 +H H11 1 0.44982041 0.32298493 0.75000031 1 0.051164 0 0.104629 0.118452 0 0.963581 0 +H H12 1 0.62560414 0.54093176 0.45554429 1 0.148104 0 0.112732 0.120194 0 1.054992 0 +H H13 1 0.37438640 0.45906576 0.95554393 1 0.148126 0 0.112706 0.120169 0 1.054916 0 +H H14 1 0.08503342 0.45908182 0.04444579 1 0.131221 0 0.112428 0.119721 0 1.054638 0 +H H15 1 0.91497047 0.54092002 0.54444843 1 0.130939 0 0.112431 0.119754 0 1.054524 0 +H H16 1 0.37438487 0.45906324 0.54445536 1 0.148104 0 0.112762 0.120184 0 1.055003 0 +H H17 1 0.62561043 0.54092924 0.04445617 1 0.148146 0 0.112722 0.120179 0 1.054983 0 +H H18 1 0.91496762 0.54092161 0.95555342 1 0.130912 0 0.112436 0.119762 0 1.054591 0 +H H19 1 0.08503579 0.45908341 0.45555433 1 0.131252 0 0.112436 0.119738 0 1.054635 0 +H H20 1 0.94180319 0.65799632 0.29633937 1 0.123626 0 0.110373 0.118188 0 1.004053 0 +H H21 1 0.05820689 0.34200278 0.79633605 1 0.114766 0 0.110421 0.118236 0 1.004136 0 +H H22 1 0.28371679 0.34186796 0.20369295 1 0.114206 0 0.110505 0.118086 0 1.005414 0 +H H23 1 0.71627314 0.65813043 0.70369349 1 0.105476 0 0.110453 0.11802 0 1.005515 0 +H H24 1 0.05820119 0.34200336 0.70366295 1 0.123598 0 0.110413 0.118225 0 1.004085 0 +H H25 1 0.94179823 0.65799316 0.20366228 1 0.114835 0 0.110388 0.118182 0 1.004114 0 +H H26 1 0.71627373 0.65813266 0.79630803 1 0.11416 0 0.110486 0.118054 0 1.005489 0 +H H27 1 0.28371680 0.34186644 0.29630616 1 0.105418 0 0.110494 0.118061 0 1.005463 0 +H H28 1 0.66990276 0.26402412 0.33242797 1 0.077573 0 0.112989 0.121137 0 0.985796 0 +H H29 1 0.33008703 0.73597433 0.83243189 1 0.077421 0 0.112969 0.121136 0 0.985719 0 +H H30 1 0.40640085 0.73587600 0.16753125 1 0.074671 0 0.113488 0.121835 0 0.985099 0 +H H31 1 0.59360556 0.26412586 0.66753144 1 0.074741 0 0.113467 0.121835 0 0.985141 0 +H H32 1 0.33009203 0.73597463 0.66756902 1 0.077586 0 0.112975 0.121119 0 0.98574 0 +H H33 1 0.66990505 0.26402161 0.16756998 1 0.077535 0 0.112978 0.121098 0 0.985819 0 +H H34 1 0.59359926 0.26412556 0.83246751 1 0.074653 0 0.113466 0.121805 0 0.985133 0 +H H35 1 0.40639976 0.73587570 0.33246688 1 0.074669 0 0.113477 0.121836 0 0.985071 0 +H H36 1 0.36373154 0.28288245 0.51385837 1 0.669722 0 0.304213 0.374398 0 0.974635 0 +H H37 1 0.63626763 0.71711447 0.01386048 1 0.669064 0 0.304161 0.374326 0 0.974738 0 +H H38 1 0.08093585 0.71723173 0.98621486 1 0.673464 0 0.304156 0.374504 0 0.97446 0 +H H39 1 0.91907505 0.28277071 0.48621508 1 0.673466 0 0.304175 0.3745 0 0.974447 0 +H H40 1 0.63626101 0.71711442 0.48613907 1 0.669186 0 0.304171 0.374325 0 0.974735 0 +H H41 1 0.36373060 0.28288334 0.98614095 1 0.669694 0 0.304169 0.374356 0 0.974695 0 +H H42 1 0.91906119 0.28276889 0.01378523 1 0.673495 0 0.304162 0.374494 0 0.974465 0 +H H43 1 0.08094481 0.71723647 0.51378723 1 0.673156 0 0.30413 0.374466 0 0.974507 0 +H H44 1 0.28985010 0.07373416 0.45995460 1 0.630186 0 0.293204 0.384834 0 0.951233 0 +H H45 1 0.71015307 0.92626527 0.95995402 1 0.63018 0 0.293215 0.384816 0 0.951263 0 +H H46 1 0.21617764 0.92625795 0.04008310 1 0.635769 0 0.293616 0.38559 0 0.950038 0 +H H47 1 0.78382759 0.07374385 0.54008300 1 0.635741 0 0.293638 0.385585 0 0.950057 0 +H H48 1 0.71015167 0.92626552 0.54004550 1 0.630184 0 0.29322 0.384823 0 0.951252 0 +H H49 1 0.28985392 0.07373441 0.04004519 1 0.654203 0 0.293287 0.38503 0 0.950989 0 +H H50 1 0.78382591 0.07374266 0.95991789 1 0.635754 0 0.293633 0.385588 0 0.950055 0 +H H51 1 0.21617867 0.92625957 0.45991665 1 0.635774 0 0.293611 0.385574 0 0.950071 0 +H H52 1 0.51334834 0.92645467 0.40052741 1 0.631175 0 0.293816 0.393526 0 0.935199 0 +H H53 1 0.48665444 0.07354523 0.90052684 1 0.631157 0 0.293826 0.393474 0 0.935261 0 +H H54 1 0.58701713 0.07378761 0.09941672 1 0.634199 0 0.293337 0.392578 0 0.936774 0 +H H55 1 0.41298978 0.92621372 0.59941921 1 0.634295 0 0.293358 0.392586 0 0.936728 0 +H H56 1 0.48665791 0.07354875 0.59947224 1 0.631036 0 0.293802 0.393447 0 0.935283 0 +H H57 1 0.51334770 0.92645257 0.09947148 1 0.631105 0 0.293812 0.393501 0 0.935214 0 +H H58 1 0.41298938 0.92621113 0.90058160 1 0.634273 0 0.293339 0.392557 0 0.936779 0 +H H59 1 0.58701564 0.07379065 0.40058133 1 0.634192 0 0.293329 0.39254 0 0.936822 0 +C C60 1 0.89145166 0.42318957 0.24999968 1 -0.008058 0 -0.156791 -0.257248 0 3.9578 0 +C C61 1 0.10854751 0.57681012 0.75000086 1 -0.007996 0 -0.156789 -0.257148 0 3.957621 0 +C C62 1 0.46846804 0.57666325 0.24999883 1 -0.017605 0 -0.155141 -0.255177 0 3.954219 0 +C C63 1 0.53153029 0.42333737 0.74999949 1 -0.017637 0 -0.15512 -0.255172 0 3.954289 0 +C C64 1 0.81409026 0.45631330 0.30698054 1 -0.02474 0 -0.004509 0.120211 0 3.951065 0 +C C65 1 0.18591490 0.54368401 0.80698242 1 -0.024924 0 -0.004603 0.120024 0 3.951098 0 +C C66 1 0.35792273 0.54353757 0.19303362 1 -0.021116 0 -0.004704 0.120615 0 3.950109 0 +C C67 1 0.64207129 0.45646354 0.69303510 1 -0.021109 0 -0.004752 0.120584 0 3.950325 0 +C C68 1 0.18591413 0.54368638 0.69301822 1 -0.024946 0 -0.004568 0.12007 0 3.951192 0 +C C69 1 0.81408631 0.45631192 0.19301901 1 -0.024948 0 -0.004557 0.120071 0 3.951153 0 +C C70 1 0.64207216 0.45646398 0.80696514 1 -0.021321 0 -0.00474 0.120584 0 3.950151 0 +C C71 1 0.35792350 0.54353520 0.30696455 1 -0.021108 0 -0.004751 0.120547 0 3.950345 0 +C C72 1 0.67947610 0.51921968 0.41409141 1 -0.071157 0 -0.073436 -0.094908 0 3.910207 0 +C C73 1 0.32051960 0.48077940 0.91408940 1 -0.071193 0 -0.073416 -0.094905 0 3.910404 0 +C C74 1 0.16054170 0.48079962 0.08590923 1 -0.053923 0 -0.073053 -0.094358 0 3.909278 0 +C C75 1 0.83945443 0.51920067 0.58591103 1 -0.05367 0 -0.073142 -0.094435 0 3.909244 0 +C C76 1 0.32051646 0.48077720 0.58590913 1 -0.071024 0 -0.073483 -0.095019 0 3.910446 0 +C C77 1 0.67947733 0.51921841 0.08590892 1 -0.071161 0 -0.073404 -0.094817 0 3.910059 0 +C C78 1 0.83946064 0.51920381 0.91408998 1 -0.053626 0 -0.073077 -0.094388 0 3.909166 0 +C C79 1 0.16054605 0.48079901 0.41409083 1 -0.053995 0 -0.073072 -0.094383 0 3.909329 0 +C C80 1 0.82669945 0.74929032 0.39138454 1 1.542136 0 0.203736 0.567339 0 4.182741 0 +C C81 1 0.17330283 0.25070577 0.89138261 1 1.541953 0 0.203724 0.567326 0 4.182641 0 +C C82 1 0.07752142 0.25067240 0.10859521 1 1.504496 0 0.203533 0.566629 0 4.182035 0 +C C83 1 0.92247631 0.74932900 0.60859746 1 1.504857 0 0.203518 0.566669 0 4.182069 0 +C C84 1 0.17330092 0.25070656 0.60861644 1 1.541956 0 0.203648 0.56728 0 4.182661 0 +C C85 1 0.82669838 0.74929016 0.10861615 1 1.542311 0 0.203699 0.567383 0 4.182643 0 +C C86 1 0.92247525 0.74933009 0.89140311 1 1.504408 0 0.203527 0.566693 0 4.182092 0 +C C87 1 0.07752082 0.25067443 0.39140397 1 1.504376 0 0.203563 0.566667 0 4.182053 0 +C C88 1 0.51907654 0.29583317 0.43857178 1 1.532655 0 0.240506 0.596039 0 4.108772 0 +C C89 1 0.48091797 0.70417453 0.93857275 1 1.53281 0 0.240484 0.596039 0 4.109008 0 +C C90 1 0.22357839 0.70423268 0.06144800 1 1.522156 0 0.240796 0.597224 0 4.108819 0 +C C91 1 0.77643329 0.29577211 0.56144979 1 1.522172 0 0.240828 0.597206 0 4.108695 0 +C C92 1 0.48091241 0.70417214 0.56142698 1 1.532986 0 0.240439 0.59593 0 4.108956 0 +C C93 1 0.51907973 0.29583265 0.06142690 1 1.532739 0 0.240539 0.59607 0 4.108617 0 +C C94 1 0.77642770 0.29577824 0.93855298 1 1.521988 0 0.240723 0.597136 0 4.108683 0 +C C95 1 0.22357547 0.70422851 0.43855296 1 1.522084 0 0.240744 0.597145 0 4.108804 0 +C C96 1 0.85491536 0.58177003 0.32382964 1 -0.038005 0 -0.06859 -0.126614 0 3.894055 0 +C C97 1 0.14507664 0.41822741 0.82383082 1 -0.037667 0 -0.068607 -0.126636 0 3.894148 0 +C C98 1 0.27325794 0.41810801 0.17616726 1 -0.053618 0 -0.069101 -0.126916 0 3.896823 0 +C C99 1 0.72673564 0.58188923 0.67616937 1 -0.053683 0 -0.069012 -0.126775 0 3.896959 0 +C C100 1 0.14507860 0.41822965 0.67617001 1 -0.037673 0 -0.068623 -0.126636 0 3.894168 0 +C C101 1 0.85491498 0.58176759 0.17616972 1 -0.037668 0 -0.068565 -0.126496 0 3.894169 0 +C C102 1 0.72673696 0.58189355 0.82383239 1 -0.053524 0 -0.069096 -0.126898 0 3.896872 0 +C C103 1 0.27325868 0.41810858 0.32383073 1 -0.053734 0 -0.069061 -0.126861 0 3.896912 0 +C C104 1 0.78549025 0.61399976 0.37654314 1 0.006371 0 -0.017498 -0.034921 0 3.991769 0 +C C105 1 0.21451616 0.38599902 0.87654326 1 0.006061 0 -0.017503 -0.034864 0 3.991769 0 +C C106 1 0.17165477 0.38595205 0.12343569 1 0.049008 0 -0.017305 -0.035228 0 3.991947 0 +C C107 1 0.82833977 0.61404853 0.62343685 1 0.048817 0 -0.017286 -0.035396 0 3.992057 0 +C C108 1 0.21451106 0.38599898 0.62345696 1 0.006102 0 -0.017486 -0.034848 0 3.991703 0 +C C109 1 0.78548906 0.61399972 0.12345773 1 0.006068 0 -0.017512 -0.035028 0 3.991788 0 +C C110 1 0.82834143 0.61404951 0.87656396 1 0.048902 0 -0.017274 -0.035304 0 3.992004 0 +C C111 1 0.17165512 0.38595303 0.37656413 1 0.049053 0 -0.017281 -0.035227 0 3.991913 0 +C C112 1 0.63885417 0.39361683 0.39836771 1 -0.006996 0 -0.019636 -0.051585 0 4.01406 0 +C C113 1 0.36113764 0.60637932 0.89837172 1 -0.007368 0 -0.019642 -0.051604 0 4.014132 0 +C C114 1 0.24550884 0.60637526 0.10163778 1 0.009122 0 -0.019219 -0.052035 0 4.013901 0 +C C115 1 0.75449462 0.39362702 0.60163762 1 0.00918 0 -0.019154 -0.051837 0 4.013621 0 +C C116 1 0.36113568 0.60637723 0.60162972 1 -0.007525 0 -0.019577 -0.051456 0 4.014122 0 +C C117 1 0.63886096 0.39361662 0.10163104 1 -0.007243 0 -0.019669 -0.05166 0 4.014082 0 +C C118 1 0.75448902 0.39362442 0.89836054 1 0.008646 0 -0.019218 -0.051988 0 4.013946 0 +C C119 1 0.24551164 0.60637641 0.39836248 1 0.009224 0 -0.019267 -0.052022 0 4.013878 0 +C C120 1 0.70445311 0.36233701 0.34466190 1 -0.019687 0 -0.069907 -0.129134 0 3.895439 0 +C C121 1 0.29555484 0.63766153 0.84466164 1 -0.019115 0 -0.069893 -0.129116 0 3.895337 0 +C C122 1 0.34241414 0.63755751 0.15534880 1 -0.012514 0 -0.070292 -0.129787 0 3.89534 0 +C C123 1 0.65758183 0.36244144 0.65535092 1 -0.012527 0 -0.070262 -0.129824 0 3.895074 0 +C C124 1 0.29555081 0.63766173 0.65533819 1 -0.019309 0 -0.069912 -0.129132 0 3.895452 0 +C C125 1 0.70444683 0.36233534 0.15533846 1 -0.019327 0 -0.069898 -0.129049 0 3.895394 0 +C C126 1 0.65757851 0.36244217 0.84465085 1 -0.011741 0 -0.070279 -0.129796 0 3.895316 0 +C C127 1 0.34241687 0.63755730 0.34465007 1 -0.012464 0 -0.070242 -0.129753 0 3.895206 0 +O O128 1 0.18062433 0.99997550 0.47218386 1 -1.22525 0 -0.571772 -0.767389 0 2.170422 0 +O O129 1 0.81937885 0.00002683 0.97218354 1 -1.225259 0 -0.571794 -0.76737 0 2.170347 0 +O O130 1 0.18062740 0.99997660 0.02781611 1 -1.249267 0 -0.571864 -0.767598 0 2.170208 0 +O O131 1 0.81937968 0.00002605 0.52781623 1 -1.225245 0 -0.571786 -0.767356 0 2.170412 0 +O O132 1 0.48432881 0.18098071 0.43102084 1 -1.176971 0 -0.281713 -0.516629 0 2.230432 0 +O O133 1 0.51567390 0.81901194 0.93102293 1 -1.177029 0 -0.281621 -0.516489 0 2.230997 0 +O O134 1 0.30361704 0.81905225 0.06903219 1 -1.179788 0 -0.282098 -0.517242 0 2.230821 0 +O O135 1 0.69638479 0.18094604 0.56903026 1 -1.179674 0 -0.282151 -0.517267 0 2.23064 0 +O O136 1 0.51566922 0.81901148 0.56897704 1 -1.176987 0 -0.281675 -0.516543 0 2.230902 0 +O O137 1 0.48432877 0.18097650 0.06897672 1 -1.176894 0 -0.281732 -0.516676 0 2.230209 0 +O O138 1 0.69637588 0.18094275 0.93096746 1 -1.17959 0 -0.282075 -0.517243 0 2.230351 0 +O O139 1 0.30362631 0.81905926 0.43096762 1 -1.179724 0 -0.282004 -0.517183 0 2.230578 0 +O O140 1 0.75826649 0.78114066 0.43903399 1 -1.181468 0 -0.329991 -0.572292 0 2.300728 0 +O O141 1 0.24173163 0.21885861 0.93903366 1 -1.181462 0 -0.329923 -0.572261 0 2.300753 0 +O O142 1 0.97744321 0.21884904 0.06090482 1 -1.180125 0 -0.329967 -0.571826 0 2.300484 0 +O O143 1 0.02255618 0.78115199 0.56090706 1 -1.180498 0 -0.329936 -0.571791 0 2.300408 0 +O O144 1 0.24172914 0.21885715 0.56096611 1 -1.181458 0 -0.329926 -0.57227 0 2.300711 0 +O O145 1 0.75827145 0.78114107 0.06096554 1 -1.181343 0 -0.329947 -0.57229 0 2.30069 0 +O O146 1 0.02255550 0.78114971 0.93909571 1 -1.180103 0 -0.329988 -0.571875 0 2.300349 0 +O O147 1 0.97744439 0.21885050 0.43909481 1 -1.180226 0 -0.329981 -0.571784 0 2.300405 0 +O O148 1 0.92826850 0.83271495 0.35743334 1 -1.135952 0 -0.312737 -0.520289 0 2.120949 0 +O O149 1 0.07172930 0.16728182 0.85743313 1 -1.135838 0 -0.312765 -0.520299 0 2.120892 0 +O O150 1 0.09551632 0.16724849 0.14257560 1 -1.130802 0 -0.313222 -0.520321 0 2.119849 0 +O O151 1 0.90447584 0.83275036 0.64257763 1 -1.130769 0 -0.31322 -0.520316 0 2.119924 0 +O O152 1 0.07172192 0.16728286 0.64256675 1 -1.135844 0 -0.312726 -0.520274 0 2.120825 0 +O O153 1 0.92827191 0.83271412 0.14256785 1 -1.136089 0 -0.312722 -0.520287 0 2.120856 0 +O O154 1 0.90448675 0.83275119 0.85742405 1 -1.13074 0 -0.313193 -0.520287 0 2.120024 0 +O O155 1 0.09551635 0.16724838 0.35742291 1 -1.130637 0 -0.313244 -0.520392 0 2.119902 0 +O O156 1 0.61943070 0.00013111 0.38823249 1 -1.22311 0 -0.591459 -0.771132 0 2.020939 0 +O O157 1 0.38057488 0.99987151 0.88823255 1 -1.223173 0 -0.591468 -0.771084 0 2.020976 0 +O O158 1 0.61942997 0.00012911 0.11176577 1 -1.223057 0 -0.591448 -0.771124 0 2.020996 0 +O O159 1 0.38057649 0.99987419 0.61176760 1 -1.223148 0 -0.591451 -0.771074 0 2.020989 0 +O O160 1 0.45090355 0.34297464 0.48234602 1 -1.195415 0 -0.315492 -0.48346 0 2.41207 0 +O O161 1 0.54908846 0.65702122 0.98234723 1 -1.19486 0 -0.315511 -0.483499 0 2.411869 0 +O O162 1 0.10816319 0.65713206 0.01768498 1 -1.198532 0 -0.315699 -0.483925 0 2.411051 0 +O O163 1 0.89185179 0.34287051 0.51768894 1 -1.198569 0 -0.315723 -0.483962 0 2.411106 0 +O O164 1 0.54908109 0.65701942 0.51765141 1 -1.195026 0 -0.315461 -0.483419 0 2.411818 0 +O O165 1 0.45090185 0.34297378 0.01765464 1 -1.195541 0 -0.31546 -0.483429 0 2.412105 0 +O O166 1 0.89183207 0.34286762 0.98231467 1 -1.198564 0 -0.31564 -0.483817 0 2.41122 0 +O O167 1 0.10817457 0.65713666 0.48231648 1 -1.198203 0 -0.3157 -0.483888 0 2.411248 0 diff --git a/qmof_database/relaxed_structures/qmof-db02aaa.cif b/qmof_database/relaxed_structures/qmof-db02aaa.cif new file mode 100644 index 0000000000000000000000000000000000000000..619e43ede14ae16aa479b2b41593dc16823e57fe --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-db02aaa.cif @@ -0,0 +1,159 @@ +# generated using pymatgen +data_MgH6C9NO4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.85419336 +_cell_length_b 31.19470768 +_cell_length_c 31.20396009 +_cell_angle_alpha 119.44486983 +_cell_angle_beta 94.21984646 +_cell_angle_gamma 94.19510438 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural MgH6C9NO4 +_chemical_formula_sum 'Mg6 H36 C54 N6 O24' +_cell_volume 5748.20659538 +_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 +Mg Mg0 1 0.64488453 0.36999061 0.67357492 1 1.684119 0 0.905477 1.410062 0 1.329598 0 +Mg Mg1 1 0.09593237 0.69335283 0.32235280 1 1.682444 0 0.907649 1.405755 0 1.33304 0 +Mg Mg2 1 0.27485257 0.30359538 0.63013461 1 1.682539 0 0.905409 1.410422 0 1.329173 0 +Mg Mg3 1 0.40251382 0.62901436 0.30666216 1 1.683012 0 0.907841 1.405799 0 1.332847 0 +Mg Mg4 1 0.97145207 0.32652466 0.69650498 1 1.683711 0 0.905549 1.409955 0 1.330986 0 +Mg Mg5 1 0.77360689 0.67763439 0.37097530 1 1.682407 0 0.907811 1.406189 0 1.331928 0 +H H6 1 0.27031781 0.48096853 0.09998171 1 0.456529 0 0.327156 0.291657 0 0.909999 0 +H H7 1 0.33940880 0.58000581 0.18441576 1 0.076121 0 0.107913 0.135505 0 1.0253 0 +H H8 1 0.61416205 0.54166289 0.16630310 1 0.064679 0 0.10285 0.101291 0 1.020075 0 +H H9 1 0.79388450 0.49581004 0.09324737 1 0.105313 0 0.115032 0.134636 0 0.978 0 +H H10 1 0.18859662 0.57978252 0.07357006 1 0.041892 0 0.104237 0.116336 0 0.960695 0 +H H11 1 0.95123957 0.54581974 0.05647974 1 0.089419 0 0.103262 0.115817 0 1.009191 0 +H H12 1 0.23494057 0.52259031 0.97903689 1 0.055247 0 0.104952 0.11763 0 0.990734 0 +H H13 1 0.08140942 0.57051873 0.99417931 1 0.0447 0 0.106577 0.119751 0 0.961647 0 +H H14 1 0.08690053 0.47306451 0.90431015 1 0.446095 0 0.326413 0.280112 0 0.921746 0 +H H15 1 0.01911897 0.42972520 0.81985873 1 0.050093 0 0.10701 0.130338 0 1.005412 0 +H H16 1 0.32685800 0.38810176 0.83557638 1 0.076925 0 0.103668 0.106421 0 1.00414 0 +H H17 1 0.56552453 0.43880572 0.91238051 1 0.112998 0 0.10617 0.1341 0 1.030038 0 +H H18 1 0.79009038 0.61904647 0.51918418 1 0.456563 0 0.327344 0.29156 0 0.910002 0 +H H19 1 0.75999608 0.60452451 0.42004624 1 0.10319 0 0.107924 0.135415 0 1.024655 0 +H H20 1 0.07303005 0.62449553 0.45835891 1 0.085424 0 0.103236 0.101784 0 1.020524 0 +H H21 1 0.29923763 0.59743085 0.50427818 1 0.109738 0 0.115057 0.134558 0 0.97847 0 +H H22 1 0.60985987 0.49391359 0.42034773 1 0.069166 0 0.104318 0.116476 0 0.960576 0 +H H23 1 0.40615066 0.51070998 0.45415339 1 0.095624 0 0.103222 0.115893 0 1.009229 0 +H H24 1 0.71260301 0.45643530 0.47752047 1 0.063199 0 0.105107 0.118133 0 0.991008 0 +H H25 1 0.51148975 0.42372735 0.42949962 1 0.039758 0 0.106215 0.119125 0 0.962263 0 +H H26 1 0.61331964 0.43104583 0.52684465 1 0.445833 0 0.326223 0.279506 0 0.922837 0 +H H27 1 0.58859415 0.38991505 0.57015689 1 0.05267 0 0.107176 0.130603 0 1.005289 0 +H H28 1 0.93818395 0.44738501 0.61171622 1 0.071574 0 0.103667 0.106371 0 1.003368 0 +H H29 1 0.12618264 0.47345484 0.56100291 1 0.142617 0 0.106302 0.134084 0 1.029185 0 +H H30 1 0.17125004 0.90004647 0.38094286 1 0.453195 0 0.327226 0.291903 0 0.909697 0 +H H31 1 0.15535660 0.81553673 0.39549560 1 0.089406 0 0.107851 0.136906 0 1.02302 0 +H H32 1 0.44834106 0.83378080 0.37524708 1 0.07551 0 0.103139 0.101421 0 1.020443 0 +H H33 1 0.70146929 0.90682656 0.40245876 1 0.095226 0 0.115013 0.134718 0 0.978165 0 +H H34 1 0.11541014 0.92636992 0.50606305 1 0.058595 0 0.10438 0.116503 0 0.960838 0 +H H35 1 0.89541321 0.94356268 0.48917931 1 0.102763 0 0.103195 0.115717 0 1.009578 0 +H H36 1 0.25669914 0.02100067 0.54339957 1 0.07515 0 0.105085 0.118115 0 0.990938 0 +H H37 1 0.08829793 0.00578190 0.57617690 1 0.047308 0 0.106162 0.119254 0 0.961977 0 +H H38 1 0.18272274 0.09585131 0.56897388 1 0.428758 0 0.326226 0.280088 0 0.922471 0 +H H39 1 0.19899277 0.18026801 0.61013021 1 0.089741 0 0.107166 0.130769 0 1.005984 0 +H H40 1 0.49099946 0.16441761 0.55266281 1 0.081273 0 0.103506 0.106051 0 1.003932 0 +H H41 1 0.65300611 0.08763331 0.52654234 1 0.154098 0 0.10627 0.134159 0 1.029799 0 +C C42 1 0.19427787 0.50342130 0.05109679 1 1.384516 0 0.237512 0.539468 0 4.083041 0 +C C43 1 0.07953431 0.53428356 0.13504334 1 0.285243 0 0.097447 0.272986 0 4.065099 0 +C C44 1 0.17983157 0.57154332 0.18010362 1 0.052795 0 -0.110065 -0.317329 0 3.92058 0 +C C45 1 0.08068942 0.59948480 0.22129400 1 0.545367 0 0.096027 0.383673 0 4.081822 0 +C C46 1 0.87163867 0.58695706 0.21610296 1 -0.019645 0 -0.04345 -0.217898 0 3.960228 0 +C C47 1 0.77330989 0.55025419 0.16936728 1 -0.069887 0 -0.082623 -0.049076 0 4.021258 0 +C C48 1 0.87255675 0.52439302 0.12886745 1 0.08181 0 -0.100342 -0.207273 0 3.99167 0 +C C49 1 0.75648439 0.60837174 0.25827162 1 1.505256 0 0.235918 0.675675 0 4.127677 0 +C C50 1 0.10207331 0.54406735 0.04638367 1 -0.044568 0 -0.158163 -0.261348 0 3.938576 0 +C C51 1 0.09696840 0.53548245 0.99389556 1 -0.013018 0 -0.159348 -0.278401 0 3.964262 0 +C C52 1 0.91723333 0.49921059 0.96075016 1 1.392009 0 0.243374 0.53403 0 4.060691 0 +C C53 1 0.80674139 0.43863729 0.87101495 1 0.349232 0 0.103074 0.288568 0 4.047677 0 +C C54 1 0.86678446 0.42098593 0.82390892 1 0.00121 0 -0.118587 -0.337974 0 3.930804 0 +C C55 1 0.73405291 0.39307839 0.78030157 1 0.592902 0 0.093786 0.386128 0 4.099191 0 +C C56 1 0.53277318 0.38204820 0.78522525 1 -0.011082 0 -0.050612 -0.228159 0 3.980856 0 +C C57 1 0.47948524 0.39833069 0.83310148 1 -0.09992 0 -0.088184 -0.054597 0 4.050542 0 +C C58 1 0.61049191 0.42620323 0.87584864 1 0.07044 0 -0.114317 -0.225983 0 3.992262 0 +C C59 1 0.37722368 0.35547339 0.74289441 1 1.479396 0 0.23281 0.674393 0 4.136769 0 +C C60 1 0.69131019 0.54772036 0.49673640 1 1.396239 0 0.236609 0.53759 0 4.086421 0 +C C61 1 0.54607595 0.60080100 0.46577492 1 0.340894 0 0.097664 0.271371 0 4.066173 0 +C C62 1 0.60885778 0.60861542 0.42850688 1 -0.030371 0 -0.109822 -0.316579 0 3.919979 0 +C C63 1 0.48148225 0.62181073 0.40053415 1 0.557893 0 0.09639 0.38486 0 4.078297 0 +C C64 1 0.28490480 0.62906987 0.41303903 1 -0.010114 0 -0.043263 -0.217947 0 3.959847 0 +C C65 1 0.22359107 0.61904447 0.44977076 1 -0.070198 0 -0.083519 -0.050348 0 4.02236 0 +C C66 1 0.34899159 0.60446106 0.47566311 1 0.012068 0 -0.100414 -0.206696 0 3.99103 0 +C C67 1 0.14820166 0.64983910 0.39162977 1 1.502427 0 0.235144 0.675225 0 4.12841 0 +C C68 1 0.55873690 0.50238786 0.45601042 1 -0.085796 0 -0.158142 -0.261662 0 3.938654 0 +C C69 1 0.56188679 0.45844039 0.46455994 1 -0.016661 0 -0.159224 -0.278128 0 3.963453 0 +C C70 1 0.41804970 0.46150738 0.50072129 1 1.399885 0 0.242568 0.533472 0 4.059469 0 +C C71 1 0.36743871 0.43219885 0.56119960 1 0.285958 0 0.10341 0.289157 0 4.047857 0 +C C72 1 0.44505036 0.40273934 0.57887965 1 0.033 0 -0.119142 -0.339001 0 3.93159 0 +C C73 1 0.34041289 0.38712330 0.60686688 1 0.605783 0 0.094098 0.38804 0 4.097551 0 +C C74 1 0.15015197 0.40307629 0.61785675 1 -0.024321 0 -0.050558 -0.230121 0 3.98179 0 +C C75 1 0.08053802 0.43465090 0.60150541 1 -0.044522 0 -0.087988 -0.053437 0 4.04977 0 +C C76 1 0.18366832 0.44948975 0.57359904 1 0.015475 0 -0.11451 -0.226243 0 3.991615 0 +C C77 1 0.02143128 0.38738612 0.64452677 1 1.486097 0 0.232132 0.674147 0 4.135974 0 +C C78 1 0.14390840 0.94893337 0.45222991 1 1.394626 0 0.237174 0.538592 0 4.08401 0 +C C79 1 0.94507861 0.86497089 0.39914316 1 0.284648 0 0.09758 0.272406 0 4.066007 0 +C C80 1 0.00011528 0.81988294 0.39132730 1 -0.002589 0 -0.110178 -0.318665 0 3.92039 0 +C C81 1 0.85963712 0.77870443 0.37810535 1 0.605458 0 0.096396 0.3846 0 4.080354 0 +C C82 1 0.65578007 0.78392537 0.37075899 1 -0.017501 0 -0.04359 -0.217843 0 3.959669 0 +C C83 1 0.60440342 0.83067781 0.38075620 1 -0.035788 0 -0.083322 -0.049989 0 4.023091 0 +C C84 1 0.74429855 0.87117382 0.39540288 1 -0.004782 0 -0.100024 -0.206765 0 3.991941 0 +C C85 1 0.49828556 0.74175991 0.35005343 1 1.497926 0 0.236001 0.67533 0 4.128791 0 +C C86 1 0.05638343 0.95360923 0.49754491 1 -0.068392 0 -0.15845 -0.261781 0 3.9393 0 +C C87 1 0.10390302 0.00609808 0.54144186 1 -0.034871 0 -0.158997 -0.277982 0 3.963044 0 +C C88 1 0.95707349 0.03924025 0.53836352 1 1.388417 0 0.243095 0.533636 0 4.060497 0 +C C89 1 0.93558152 0.12904527 0.56780936 1 0.299167 0 0.103638 0.289471 0 4.048039 0 +C C90 1 0.04257552 0.17617610 0.59732336 1 -0.048292 0 -0.119273 -0.339283 0 3.932952 0 +C C91 1 0.95345354 0.21977727 0.61297660 1 0.671603 0 0.094263 0.387379 0 4.097586 0 +C C92 1 0.74719142 0.21481615 0.59700523 1 -0.00368 0 -0.050564 -0.228619 0 3.979639 0 +C C93 1 0.64608538 0.16691181 0.56541245 1 -0.200804 0 -0.087729 -0.053994 0 4.049903 0 +C C94 1 0.73446903 0.12417335 0.55052304 1 0.067089 0 -0.115093 -0.226541 0 3.992176 0 +C C95 1 0.63406514 0.25716989 0.61272494 1 1.528395 0 0.232657 0.67483 0 4.135165 0 +N N96 1 0.18916707 0.50505744 0.09595297 1 -1.246017 0 -0.416035 -0.437523 0 3.553638 0 +N N97 1 0.94729536 0.46936633 0.91206940 1 -1.235853 0 -0.393686 -0.37804 0 3.543029 0 +N N98 1 0.68512646 0.59091665 0.49499239 1 -1.23135 0 -0.415909 -0.435745 0 3.553622 0 +N N99 1 0.47748529 0.44253879 0.53050788 1 -1.238593 0 -0.393341 -0.377508 0 3.543215 0 +N N100 1 0.09403758 0.90405930 0.40903294 1 -1.233189 0 -0.415979 -0.437153 0 3.553512 0 +N N101 1 0.03539580 0.08801259 0.55743213 1 -1.227064 0 -0.393287 -0.378391 0 3.544784 0 +O O102 1 0.20199829 0.34459615 0.74881284 1 -1.244698 0 -0.362055 -0.651835 0 2.146352 0 +O O103 1 0.42148055 0.34439372 0.69922921 1 -1.299613 0 -0.406055 -0.771153 0 2.418966 0 +O O104 1 0.80113125 0.37900333 0.73651564 1 -1.311786 0 -0.448625 -0.779698 0 2.305452 0 +O O105 1 0.57652127 0.59172187 0.25407306 1 -1.245816 0 -0.355564 -0.645459 0 2.161992 0 +O O106 1 0.84303884 0.64441645 0.30040070 1 -1.309805 0 -0.403881 -0.768881 0 2.414038 0 +O O107 1 0.18780640 0.63576858 0.26296122 1 -1.310483 0 -0.448027 -0.772541 0 2.299684 0 +O O108 1 0.27913256 0.47216934 0.01850445 1 -1.130593 0 -0.314272 -0.495073 0 2.033692 0 +O O109 1 0.75808123 0.49876160 0.97663264 1 -1.13507 0 -0.294655 -0.476128 0 2.076828 0 +O O110 1 0.85716392 0.40422659 0.65543816 1 -1.244477 0 -0.361721 -0.651709 0 2.14551 0 +O O111 1 0.07691725 0.35483657 0.65568079 1 -1.297168 0 -0.405902 -0.770827 0 2.418264 0 +O O112 1 0.42176197 0.35749686 0.62106895 1 -1.315904 0 -0.448318 -0.780083 0 2.304175 0 +O O113 1 0.98491532 0.66229582 0.40828099 1 -1.247479 0 -0.355507 -0.645454 0 2.161966 0 +O O114 1 0.19863269 0.65595987 0.35559484 1 -1.297337 0 -0.403404 -0.76871 0 2.414047 0 +O O115 1 0.55211824 0.62720631 0.36424170 1 -1.304039 0 -0.448058 -0.772917 0 2.298556 0 +O O116 1 0.80676649 0.54636570 0.52811028 1 -1.138646 0 -0.313834 -0.49422 0 2.034985 0 +O O117 1 0.25948449 0.47790329 0.50112204 1 -1.136976 0 -0.294402 -0.476151 0 2.07657 0 +O O118 1 0.45287015 0.25124668 0.59593073 1 -1.245137 0 -0.362204 -0.652315 0 2.144651 0 +O O119 1 0.72215989 0.30084920 0.64526437 1 -1.307709 0 -0.40586 -0.771415 0 2.418763 0 +O O120 1 0.06443909 0.26357464 0.64264550 1 -1.317816 0 -0.448474 -0.779853 0 2.304375 0 +O O121 1 0.32246715 0.74596452 0.33762046 1 -1.243366 0 -0.355785 -0.645571 0 2.163557 0 +O O122 1 0.54266179 0.69962253 0.34400422 1 -1.297086 0 -0.403561 -0.768596 0 2.413966 0 +O O123 1 0.92493274 0.73702583 0.37276309 1 -1.301756 0 -0.448316 -0.773024 0 2.299207 0 +O O124 1 0.26136591 0.98155362 0.45358583 1 -1.135424 0 -0.314032 -0.494376 0 2.032762 0 +O O125 1 0.78219505 0.02325319 0.52185227 1 -1.130801 0 -0.294514 -0.475906 0 2.077453 0 diff --git a/qmof_database/relaxed_structures/qmof-e2185c7.cif b/qmof_database/relaxed_structures/qmof-e2185c7.cif new file mode 100644 index 0000000000000000000000000000000000000000..59abbf96d62ef4556312bf0aa2ee85e68e714747 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-e2185c7.cif @@ -0,0 +1,231 @@ +# generated using pymatgen +data_Al3H28C48(N3O7)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 12.22512562 +_cell_length_b 12.70796747 +_cell_length_c 27.76136952 +_cell_angle_alpha 90.25154817 +_cell_angle_beta 89.05688352 +_cell_angle_gamma 61.38354274 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Al3H28C48(N3O7)2 +_chemical_formula_sum 'Al6 H56 C96 N12 O28' +_cell_volume 3785.18463436 +_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 0.38630827 0.43100252 0.50363703 1 2.49369 0 0.390547 1.688042 0 2.565726 0 +Al Al1 1 0.42820202 0.65976537 0.49937603 1 2.480067 0 0.506542 1.662975 0 2.500726 0 +Al Al2 1 0.65383355 0.41661757 0.50080447 1 2.480484 0 0.503762 1.661836 0 2.510993 0 +Al Al3 1 0.93948843 0.91291621 0.01472565 1 2.494643 0 0.395152 1.687221 0 2.5552 0 +Al Al4 1 0.67597138 0.91697074 0.01489949 1 2.478224 0 0.50351 1.658233 0 2.513326 0 +Al Al5 1 0.90561074 0.67778732 0.01615160 1 2.47843 0 0.501368 1.662552 0 2.510703 0 +H H6 1 0.16507382 0.48258900 0.77111829 1 0.06173 0 0.099855 0.099573 0 0.996291 0 +H H7 1 0.81908884 0.17977599 0.38200425 1 0.078453 0 0.102839 0.107435 0 1.011485 0 +H H8 1 0.97891463 0.04603232 0.22171138 1 0.06054 0 0.098231 0.097999 0 1.021803 0 +H H9 1 0.95617345 0.09654408 0.30882241 1 0.046657 0 0.095886 0.097099 0 1.006923 0 +H H10 1 0.43162658 0.27999169 0.37724003 1 0.091106 0 0.106746 0.109785 0 1.039417 0 +H H11 1 0.06040139 0.53921465 0.14422749 1 0.055778 0 0.101625 0.100153 0 1.038622 0 +H H12 1 0.12355536 0.42622664 0.31060067 1 0.043378 0 0.09726 0.09532 0 1.051811 0 +H H13 1 0.13869051 0.83192571 0.13372783 1 0.08521 0 0.108441 0.11485 0 1.002788 0 +H H14 1 0.21800367 0.89525404 0.20361376 1 0.047019 0 0.098134 0.100546 0 1.002358 0 +H H15 1 0.26603616 0.88135774 0.29030469 1 0.051409 0 0.094232 0.091888 0 1.026548 0 +H H16 1 0.28095602 0.78509882 0.36983386 1 0.073967 0 0.103312 0.109853 0 1.01531 0 +H H17 1 0.98781032 0.66628329 0.71347307 1 0.082386 0 0.102076 0.094817 0 0.99929 0 +H H18 1 0.62872347 0.36696099 0.74405867 1 0.092991 0 0.107078 0.125768 0 1.004088 0 +H H19 1 0.45374239 0.80894673 0.78807477 1 0.06948 0 0.104068 0.102515 0 0.984066 0 +H H20 1 0.37601435 0.34735249 0.79177370 1 0.425135 0 0.288057 0.276313 0 0.998645 0 +H H21 1 0.46282256 0.34131220 0.83898942 1 0.428765 0 0.303072 0.302546 0 0.941086 0 +H H22 1 0.49532217 0.13629954 0.72685514 1 0.057222 0 0.105854 0.104924 0 0.98503 0 +H H23 1 0.71519358 0.95091996 0.76905065 1 0.080684 0 0.097474 0.094147 0 1.033876 0 +H H24 1 0.43790926 0.44609243 0.74327555 1 0.412225 0 0.282236 0.262474 0 1.032776 0 +H H25 1 0.37887982 0.47686935 0.68808583 1 0.427138 0 0.298056 0.294711 0 0.948706 0 +H H26 1 0.31933853 0.69205719 0.80112869 1 0.080801 0 0.108803 0.111124 0 0.981938 0 +H H27 1 0.54411804 0.89750644 0.14843919 1 0.10883 0 0.10661 0.11609 0 1.010427 0 +H H28 1 0.13926820 0.87683525 0.74399946 1 0.074379 0 0.102703 0.093084 0 1.000133 0 +H H29 1 0.54668188 0.95057416 0.72800120 1 0.410678 0 0.28433 0.273352 0 1.005338 0 +H H30 1 0.62219880 0.87176618 0.67861443 1 0.407648 0 0.295165 0.289524 0 0.95428 0 +H H31 1 0.44922968 0.97259186 0.23029206 1 0.086512 0 0.094403 0.099171 0 1.067862 0 +H H32 1 0.80579411 0.52465121 0.12481663 1 0.092215 0 0.108182 0.114689 0 1.000631 0 +H H33 1 0.84715404 0.33217988 0.34506438 1 0.427526 0 0.29991 0.287482 0 0.987331 0 +H H34 1 0.79830295 0.38940087 0.40281474 1 0.5025 0 0.307034 0.313375 0 0.988336 0 +H H35 1 0.52106846 0.58415125 0.74234369 1 0.114471 0 0.094637 0.09581 0 1.063789 0 +H H36 1 0.39667799 0.25436419 0.13526189 1 0.443749 0 0.314009 0.304112 0 0.929792 0 +H H37 1 0.49232558 0.15333561 0.09251652 1 0.493977 0 0.302783 0.308902 0 0.982777 0 +H H38 1 0.25724864 0.25565323 0.21773965 1 0.459146 0 0.272562 0.263434 0 1.043683 0 +H H39 1 0.95139377 0.83510621 0.78886586 1 0.072592 0 0.101193 0.092764 0 1.001723 0 +H H40 1 0.35872941 0.15370942 0.17811763 1 0.444639 0 0.288658 0.276067 0 1.013043 0 +H H41 1 0.34974996 0.18559953 0.34382441 1 0.416154 0 0.300111 0.28313 0 0.957171 0 +H H42 1 0.28826917 0.17621984 0.29095360 1 0.409654 0 0.293777 0.27808 0 0.973696 0 +H H43 1 0.21592946 0.46541491 0.42442880 1 0.555246 0 0.314138 0.340194 0 0.956647 0 +H H44 1 0.17364810 0.41557919 0.37281598 1 0.420687 0 0.30606 0.295915 0 0.967205 0 +H H45 1 0.03421568 0.43902069 0.18977099 1 0.438776 0 0.295198 0.279566 0 0.976514 0 +H H46 1 0.03488458 0.38619901 0.24395252 1 0.41479 0 0.294477 0.281258 0 0.969163 0 +H H47 1 0.78534393 0.37531369 0.79728540 1 0.458967 0 0.267569 0.266304 0 1.054736 0 +H H48 1 0.77670730 0.46358501 0.84349451 1 0.399857 0 0.288056 0.282752 0 0.973394 0 +H H49 1 0.87509025 0.51979296 0.72912133 1 0.06268 0 0.099826 0.101024 0 0.994905 0 +H H50 1 0.51190188 0.79529188 0.38595736 1 0.095913 0 0.110713 0.116446 0 0.996265 0 +H H51 1 0.80801880 0.74302658 0.77538955 1 0.066965 0 0.094529 0.092832 0 1.028311 0 +H H52 1 0.94440030 0.14667231 0.76716843 1 0.424617 0 0.292755 0.279834 0 0.966699 0 +H H53 1 0.89525452 0.14947883 0.82371891 1 0.430036 0 0.30095 0.291686 0 0.947105 0 +H H54 1 0.94463850 0.93596035 0.71490899 1 0.428855 0 0.284314 0.277726 0 1.015358 0 +H H55 1 0.86822418 0.01364403 0.66695970 1 0.411831 0 0.295867 0.292526 0 0.963213 0 +H H56 1 0.44390648 0.93635602 0.31726736 1 0.036203 0 0.096716 0.090329 0 1.013726 0 +H H57 1 0.85222381 0.37921052 0.19252594 1 0.061094 0 0.105477 0.108341 0 0.987763 0 +H H58 1 0.84887962 0.34333545 0.27805415 1 0.033395 0 0.096444 0.084086 0 1.054093 0 +H H59 1 0.88808896 0.02964834 0.14548504 1 0.114344 0 0.110727 0.119812 0 1.010998 0 +H H60 1 0.29360465 0.30996548 0.52370622 1 0.573417 0 0.293664 0.385042 0 0.919804 0 +H H61 1 0.09550144 0.96049353 0.03561946 1 0.561165 0 0.287597 0.375186 0 0.935809 0 +C C62 1 0.27151199 0.64467626 0.56956424 1 1.679229 0 0.276396 0.712226 0 4.162482 0 +C C63 1 0.65581437 0.62736785 0.66038432 1 -0.364228 0 -0.013481 0.005617 0 4.05314 0 +C C64 1 0.77695727 0.08415423 0.73118110 1 0.46057 0 0.092294 0.188713 0 3.765517 0 +C C65 1 0.61776063 0.60013226 0.56881936 1 1.612508 0 0.280246 0.725541 0 4.147083 0 +C C66 1 0.76757525 0.17352099 0.77277681 1 0.413724 0 0.090727 0.200493 0 3.736285 0 +C C67 1 0.71058764 0.08519089 0.89717074 1 -0.288731 0 -0.037795 -0.196823 0 3.963017 0 +C C68 1 0.62664868 0.23738524 0.61662724 1 0.021318 0 -0.045448 -0.209187 0 3.970273 0 +C C69 1 0.69552073 0.04316626 0.76283874 1 -0.072033 0 -0.078172 -0.148611 0 3.645799 0 +C C70 1 0.68745222 0.13232232 0.80464720 1 0.090603 0 0.002659 0.020678 0 3.817708 0 +C C71 1 0.57427094 0.14453090 0.74066002 1 -0.036438 0 -0.076631 -0.139128 0 3.651243 0 +C C72 1 0.65407975 0.18602179 0.70879604 1 0.117234 0 0.001776 0.083009 0 3.848042 0 +C C73 1 0.64496856 0.61943559 0.61703060 1 0.141517 0 -0.05068 -0.228539 0 3.965742 0 +C C74 1 0.56345894 0.23337514 0.78180128 1 0.480569 0 0.09822 0.259037 0 3.774839 0 +C C75 1 0.64617004 0.27541362 0.75032758 1 -0.098825 0 -0.084148 -0.228166 0 3.569728 0 +C C76 1 0.70198521 0.10581096 0.85414184 1 -0.009143 0 -0.028884 -0.023988 0 4.095602 0 +C C77 1 0.60000499 0.28847635 0.56938790 1 1.676265 0 0.276805 0.715065 0 4.166305 0 +C C78 1 0.63870541 0.21340850 0.65934367 1 -0.347894 0 -0.027242 -0.026832 0 4.086703 0 +C C79 1 0.06073833 0.67200981 0.73372983 1 -0.034402 0 -0.073793 -0.080142 0 3.669088 0 +C C80 1 0.16033287 0.56965049 0.76466809 1 -0.062238 0 -0.084583 -0.173088 0 3.632404 0 +C C81 1 0.10752436 0.66418342 0.89919731 1 0.118124 0 -0.042988 -0.19649 0 3.972266 0 +C C82 1 0.21392020 0.68645067 0.61635848 1 -0.005873 0 -0.041732 -0.19889 0 3.956736 0 +C C83 1 0.04089609 0.76679130 0.77380842 1 -0.052564 0 -0.073048 -0.089857 0 3.635158 0 +C C84 1 0.74465066 0.70738753 0.76723049 1 -0.075147 0 -0.081195 -0.15413 0 3.637078 0 +C C85 1 0.14174948 0.66370158 0.80557043 1 0.080804 0 0.007172 0.137058 0 3.825309 0 +C C86 1 0.14526893 0.78936194 0.75033155 1 -0.027749 0 -0.073502 -0.08661 0 3.651409 0 +C C87 1 0.16450812 0.69563267 0.70907651 1 0.056784 0 0.004443 0.065914 0 3.807305 0 +C C88 1 0.24562055 0.68707727 0.78114457 1 -0.038734 0 -0.068777 -0.128174 0 3.588586 0 +C C89 1 0.28192929 0.63093839 0.43213034 1 1.494916 0 0.264902 0.647163 0 4.081847 0 +C C90 1 0.26613134 0.59239524 0.74082108 1 0.460717 0 0.100288 0.254975 0 3.746052 0 +C C91 1 0.12626481 0.65721348 0.85577938 1 -0.390182 0 -0.028901 -0.04417 0 4.081207 0 +C C92 1 0.18518102 0.69927109 0.65908622 1 -0.251351 0 -0.028288 -0.029649 0 4.07931 0 +C C93 1 0.57443498 0.72370025 0.36140750 1 -0.007148 0 -0.072546 -0.109214 0 3.9603 0 +C C94 1 0.57692279 0.74646893 0.31244163 1 0.041612 0 -0.018946 0.04496 0 4.073615 0 +C C95 1 0.66534347 0.68421159 0.80750756 1 0.106677 0 0.001997 0.06758 0 3.822985 0 +C C96 1 0.58502934 0.78773164 0.21194335 1 0.024428 0 -0.0023 0.085141 0 4.019193 0 +C C97 1 0.50654433 0.88324460 0.24458193 1 -0.080487 0 -0.098211 -0.143116 0 3.996894 0 +C C98 1 0.50324052 0.86294507 0.29264991 1 -0.001294 0 -0.088626 -0.117277 0 4.027589 0 +C C99 1 0.59562331 0.80740780 0.16281892 1 -0.009258 0 -0.0774 -0.137302 0 3.905403 0 +C C100 1 0.67675640 0.71325782 0.13208372 1 -0.051427 0 -0.018542 -0.048732 0 4.030574 0 +C C101 1 0.62944657 0.59339121 0.43220604 1 1.499336 0 0.272613 0.65772 0 4.054461 0 +C C102 1 0.73174054 0.51273744 0.35006986 1 0.50929 0 0.127185 0.279422 0 4.00234 0 +C C103 1 0.72872822 0.53176236 0.29911252 1 0.005777 0 -0.017083 -0.040555 0 3.980843 0 +C C104 1 0.65442510 0.64862237 0.28067879 1 0.00218 0 0.010754 0.028627 0 3.925365 0 +C C105 1 0.79811015 0.43557246 0.26569323 1 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1 0.70366336 0.55806689 0.78299610 1 0.471644 0 0.100018 0.261423 0 3.744566 0 +C C129 1 0.66363684 0.14299219 0.23508193 1 0.029169 0 -0.001238 0.011829 0 3.962356 0 +C C130 1 0.57278931 0.14025786 0.15690575 1 0.406758 0 0.109856 0.25817 0 3.983019 0 +C C131 1 0.62262797 0.23624924 0.38347224 1 -0.072191 0 -0.022985 -0.04313 0 4.039646 0 +C C132 1 0.20114585 0.56079252 0.36243775 1 0.524446 0 0.129839 0.279094 0 3.999692 0 +C C133 1 0.17215955 0.57059782 0.31202908 1 0.046688 0 -0.017033 -0.020857 0 4.012248 0 +C C134 1 0.12095146 0.58401321 0.21132374 1 0.019378 0 -0.011349 -0.009056 0 4.007026 0 +C C135 1 0.11076802 0.49684625 0.24126522 1 0.361893 0 0.084392 0.233216 0 4.070844 0 +C C136 1 0.13314659 0.49375137 0.28972320 1 -0.047888 0 -0.109391 -0.239127 0 4.010068 0 +C C137 1 0.54691630 0.74357800 0.77501267 1 -0.031827 0 -0.074301 -0.129663 0 3.632685 0 +C C138 1 0.09166822 0.59607642 0.16224941 1 -0.035543 0 -0.09403 -0.154427 0 3.973816 0 +C C139 1 0.58447627 0.61947972 0.75080169 1 -0.052634 0 -0.072516 -0.124509 0 3.583983 0 +C C140 1 0.09667147 0.68589024 0.13500248 1 -0.022126 0 -0.022747 -0.047526 0 4.045367 0 +C C141 1 0.24926958 0.72706196 0.35308320 1 -0.029115 0 -0.084994 -0.128444 0 3.991855 0 +C C142 1 0.22258243 0.73717550 0.30421026 1 0.014142 0 -0.024913 0.044574 0 4.091669 0 +C C143 1 0.18430109 0.65690412 0.28334686 1 -0.053685 0 -0.00108 0.004516 0 3.952155 0 +C C144 1 0.23406660 0.82273761 0.27418119 1 -0.045903 0 -0.090905 -0.11454 0 4.032055 0 +C C145 1 0.20785302 0.83044049 0.22633939 1 -0.050212 0 -0.103102 -0.158409 0 4.037326 0 +C C146 1 0.16747931 0.75272696 0.20441380 1 0.008448 0 -0.005135 0.084468 0 4.031568 0 +C C147 1 0.15786035 0.66400964 0.23327526 1 -0.018026 0 0.009124 0.02063 0 3.895819 0 +C C148 1 0.13557455 0.76265655 0.15580566 1 -0.01501 0 -0.084287 -0.150127 0 3.939574 0 +C C149 1 0.68703289 0.70845068 0.90052789 1 0.19841 0 -0.046534 -0.22095 0 3.961007 0 +C C150 1 0.67369264 0.70011349 0.85740863 1 -0.479513 0 -0.013117 -0.000241 0 4.058611 0 +C C151 1 0.24036094 0.64143946 0.38229545 1 0.01168 0 -0.033862 -0.182145 0 3.984797 0 +C C152 1 0.73002519 0.04101183 0.94561089 1 1.690134 0 0.277186 0.702833 0 4.175541 0 +C C153 1 0.71632744 0.72852540 0.94829054 1 1.638288 0 0.280881 0.723506 0 4.152755 0 +C C154 1 0.05880391 0.69908130 0.94751613 1 1.684019 0 0.27552 0.707918 0 4.171783 0 +C C155 1 0.72373280 0.04533852 0.08483686 1 1.528767 0 0.266808 0.644544 0 4.070969 0 +C C156 1 0.70177492 0.73966477 0.08234276 1 1.541852 0 0.279357 0.655839 0 4.061851 0 +C C157 1 0.05011355 0.70725891 0.08500034 1 1.534222 0 0.270179 0.647877 0 4.077613 0 +N N158 1 0.45437992 0.29533793 0.81039995 1 -1.208306 0 -0.614024 -0.65458 0 3.279012 0 +N N159 1 0.73439978 0.45891270 0.81279232 1 -1.20482 0 -0.624933 -0.667177 0 3.303692 0 +N N160 1 0.86945425 0.18611619 0.79041790 1 -1.175007 0 -0.596284 -0.616128 0 3.245784 0 +N N161 1 0.88565499 0.01880775 0.70242323 1 -1.203666 0 -0.616768 -0.654475 0 3.280473 0 +N N162 1 0.38389654 0.51270680 0.72043271 1 -1.187074 0 -0.609285 -0.643039 0 3.303312 0 +N N163 1 0.56990210 0.87500223 0.70814852 1 -1.165399 0 -0.616833 -0.651765 0 3.285379 0 +N N164 1 0.81226768 0.40379911 0.36775348 1 -1.256603 0 -0.587286 -0.593136 0 3.368857 0 +N N165 1 0.46957251 0.17176064 0.12818950 1 -1.253576 0 -0.594406 -0.614443 0 3.320321 0 +N N166 1 0.34264483 0.18019058 0.21333683 1 -1.245632 0 -0.61735 -0.624471 0 3.365112 0 +N N167 1 0.33084705 0.21567032 0.30945572 1 -1.172095 0 -0.594803 -0.58708 0 3.329202 0 +N N168 1 0.19156929 0.47669027 0.38909077 1 -1.268563 0 -0.569781 -0.578413 0 3.357188 0 +N N169 1 0.08314495 0.41123386 0.22064657 1 -1.203915 0 -0.594956 -0.599987 0 3.322405 0 +O O170 1 0.49320711 0.31842157 0.55304583 1 -1.221252 0 -0.215444 -0.572677 0 2.2851 0 +O O171 1 0.82124820 0.65016030 0.96460506 1 -1.247686 0 -0.231022 -0.592201 0 2.246053 0 +O O172 1 0.03880899 0.62408035 0.97238697 1 -1.257319 0 -0.246974 -0.609956 0 2.230405 0 +O O173 1 0.29842423 0.53803355 0.55894413 1 -1.215529 0 -0.211251 -0.56005 0 2.296481 0 +O O174 1 0.04501965 0.79629838 0.06287727 1 -1.255569 0 -0.223767 -0.590076 0 2.357468 0 +O O175 1 0.83358292 0.00866480 0.06921545 1 -1.248498 0 -0.21468 -0.563157 0 2.378935 0 +O O176 1 0.63691974 0.04226548 0.05889028 1 -1.277885 0 -0.253567 -0.626462 0 2.29591 0 +O O177 1 0.63266523 0.84498655 0.06604139 1 -1.278308 0 -0.235819 -0.601591 0 2.296412 0 +O O178 1 0.79603636 0.65773570 0.05924107 1 -1.274537 0 -0.236249 -0.604684 0 2.306385 0 +O O179 1 0.01210657 0.63571813 0.06788922 1 -1.285053 0 -0.251326 -0.618395 0 2.28435 0 +O O180 1 0.83953504 0.83497060 0.01480568 1 -1.605839 0 -0.391139 -1.266696 0 2.299092 0 +O O181 1 0.53766282 0.67808772 0.45542097 1 -1.268587 0 -0.240422 -0.604834 0 2.299791 0 +O O182 1 0.29529318 0.71564894 0.54373349 1 -1.25977 0 -0.241587 -0.603758 0 2.229274 0 +O O183 1 0.51725613 0.68175536 0.55073314 1 -1.251559 0 -0.230622 -0.5916 0 2.241925 0 +O O184 1 0.69299885 0.50016559 0.54813724 1 -1.245552 0 -0.233414 -0.598756 0 2.246403 0 +O O185 1 0.68637823 0.30369035 0.54870058 1 -1.25125 0 -0.238508 -0.59669 0 2.235625 0 +O O186 1 0.49099407 0.32686864 0.45095813 1 -1.254642 0 -0.220034 -0.575584 0 2.38089 0 +O O187 1 0.28164086 0.54908336 0.45844554 1 -1.263593 0 -0.222737 -0.57968 0 2.392507 0 +O O188 1 0.32162637 0.70290707 0.44747980 1 -1.280951 0 -0.254877 -0.621508 0 2.279757 0 +O O189 1 0.70077664 0.49136861 0.45192357 1 -1.277226 0 -0.23906 -0.607338 0 2.318876 0 +O O190 1 0.68801663 0.29966846 0.45321719 1 -1.279639 0 -0.255849 -0.62576 0 2.271224 0 +O O191 1 0.49100874 0.50270942 0.50176177 1 -1.611183 0 -0.391645 -1.269653 0 2.307972 0 +O O192 1 0.03445311 0.80335270 0.96056113 1 -1.212248 0 -0.205118 -0.547599 0 2.295201 0 +O O193 1 0.83036392 0.02063140 0.96530935 1 -1.218828 0 -0.200629 -0.527631 0 2.275303 0 +O O194 1 0.64337594 0.02181938 0.96383725 1 -1.254436 0 -0.242862 -0.604218 0 2.237235 0 +O O195 1 0.63902614 0.82532969 0.97030800 1 -1.244872 0 -0.230111 -0.593355 0 2.247915 0 +O O196 1 0.28423022 0.36944394 0.50023813 1 -1.365854 0 -0.57498 -0.99993 0 1.821098 0 +O O197 1 0.02765449 0.98851248 0.01333855 1 -1.353279 0 -0.579988 -0.994571 0 1.799554 0 diff --git a/qmof_database/relaxed_structures/qmof-e65b4c0.cif b/qmof_database/relaxed_structures/qmof-e65b4c0.cif new file mode 100644 index 0000000000000000000000000000000000000000..b49a2b2b7e20ee5252b314a1d4cbe9e5054c7e32 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-e65b4c0.cif @@ -0,0 +1,97 @@ +# generated using pymatgen +data_Zn2H20C31N2O9 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.75754312 +_cell_length_b 11.00773662 +_cell_length_c 14.03419031 +_cell_angle_alpha 94.10858280 +_cell_angle_beta 97.59995645 +_cell_angle_gamma 90.94902101 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn2H20C31N2O9 +_chemical_formula_sum 'Zn2 H20 C31 N2 O9' +_cell_volume 1489.79254682 +_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 0.35742970 0.49548958 0.49339099 1 1.287259 0 0.675739 0.821374 0 2.419648 0 +Zn Zn1 1 0.64578023 0.50641260 0.49921528 1 1.286888 0 0.67294 0.822415 0 2.378229 0 +H H2 1 0.34656165 0.49110356 0.97250387 1 0.107679 0 0.120488 0.122634 0 0.957734 0 +H H3 1 0.71387746 0.32609349 0.36810938 1 0.12276 0 0.117019 0.140142 0 1.023275 0 +H H4 1 0.81413082 0.18533836 0.25205687 1 0.062741 0 0.116439 0.112095 0 0.968958 0 +H H5 1 0.06823531 0.18993022 0.24452497 1 0.084473 0 0.11699 0.113479 0 0.966226 0 +H H6 1 0.22339536 0.33151409 0.35583067 1 0.131617 0 0.117381 0.140967 0 1.025426 0 +H H7 1 0.15698127 0.62499379 0.59889823 1 0.136682 0 0.13984 0.120379 0 0.959334 0 +H H8 1 0.66490726 0.50792494 0.02025480 1 0.096506 0 0.119796 0.120804 0 0.960778 0 +H H9 1 0.24374629 0.22392940 0.53132883 1 0.119149 0 0.097979 0.107167 0 1.043487 0 +H H10 1 0.02036712 0.11216103 0.49651993 1 0.078592 0 0.096823 0.094961 0 1.022962 0 +H H11 1 0.01292563 0.88989392 0.44401442 1 0.052147 0 0.097649 0.095806 0 0.998123 0 +H H12 1 0.23145543 0.77814156 0.44965125 1 0.087806 0 0.098175 0.109177 0 1.044482 0 +H H13 1 0.71194236 0.88948583 0.53902298 1 0.091319 0 0.108665 0.126426 0 1.003663 0 +H H14 1 0.89687825 0.63031671 0.59919615 1 0.149874 0 0.138964 0.118452 0 0.959435 0 +H H15 1 0.92944501 0.13265605 0.64647820 1 0.050133 0 0.101894 0.067996 0 0.980952 0 +H H16 1 0.80459312 0.02603160 0.67527293 1 0.040968 0 0.092898 0.049576 0 0.99054 0 +H H17 1 0.78248253 0.30485089 0.69279001 1 0.072165 0 0.091359 0.098099 0 0.981139 0 +H H18 1 0.65265616 0.20198002 0.71542828 1 0.052995 0 0.090052 0.086115 0 0.978979 0 +H H19 1 0.81417561 0.11945553 0.84982323 1 0.017248 0 0.082625 0.105137 0 1.00776 0 +H H20 1 0.79768881 0.27938328 0.86974872 1 0.046953 0 0.08489 0.113275 0 1.011906 0 +H H21 1 0.94833694 0.22017024 0.82714619 1 0.03353 0 0.082828 0.105783 0 1.006817 0 +C C22 1 0.50851687 0.26813071 0.50648799 1 1.562988 0 0.21849 0.608857 0 4.137454 0 +C C23 1 0.44902982 0.49741170 0.20504057 1 0.266633 0 -0.040444 -0.181778 0 3.940306 0 +C C24 1 0.24178421 0.12683303 0.51174430 1 -0.073103 0 -0.100201 -0.135205 0 3.984008 0 +C C25 1 0.11654405 0.06399317 0.49245936 1 -0.035566 0 -0.100033 -0.089627 0 4.05678 0 +C C26 1 0.11215934 0.93812742 0.46514222 1 -0.08204 0 -0.103359 -0.097177 0 4.072255 0 +C C27 1 0.23377309 0.87583954 0.46728370 1 0.031084 0 -0.100005 -0.138224 0 4.000718 0 +C C28 1 0.36468283 0.93661094 0.49363290 1 -0.037065 0 -0.004641 0.050832 0 3.936024 0 +C C29 1 0.36973503 0.06772571 0.50721393 1 0.013322 0 0.000436 0.079155 0 3.919209 0 +C C30 1 0.50138876 0.13379651 0.51936762 1 -0.008554 0 -0.01726 -0.185027 0 3.854079 0 +C C31 1 0.62216089 0.06689021 0.53484315 1 0.54944 0 0.092505 0.253155 0 4.039477 0 +C C32 1 0.61551522 0.93837058 0.52881859 1 -0.022407 0 -0.093703 -0.214909 0 3.994302 0 +C C33 1 0.45822588 0.49953300 0.30863361 1 1.639893 0 0.218594 0.663792 0 4.24184 0 +C C34 1 0.49226000 0.87297537 0.50647410 1 -0.099929 0 -0.006215 -0.038697 0 3.922509 0 +C C35 1 0.82433479 0.32696599 0.36516865 1 0.016046 0 -0.073735 -0.135832 0 3.919081 0 +C C36 1 0.88124967 0.24960563 0.30043141 1 -0.004104 0 -0.066107 -0.049599 0 3.975866 0 +C C37 1 0.02515244 0.25237876 0.29590294 1 0.029806 0 -0.064514 -0.046301 0 3.977046 0 +C C38 1 0.11252369 0.33136441 0.35715829 1 -0.006998 0 -0.075195 -0.14425 0 3.930469 0 +C C39 1 0.05762663 0.41142229 0.42493628 1 0.410914 0 0.128256 0.170846 0 3.931296 0 +C C40 1 0.91072090 0.41106774 0.42775913 1 0.453352 0 0.129859 0.175339 0 3.921277 0 +C C41 1 0.94249249 0.56702485 0.54963464 1 0.533054 0 0.077641 0.06174 0 3.89002 0 +C C42 1 0.08689806 0.56428169 0.54935235 1 0.559665 0 0.077987 0.065313 0 3.887685 0 +C C43 1 0.50054634 0.73646772 0.50294196 1 1.560069 0 0.220817 0.605003 0 4.132601 0 +C C44 1 0.53795185 0.51128986 0.68414786 1 1.673459 0 0.217402 0.665777 0 4.239566 0 +C C45 1 0.55379853 0.51009988 0.78790471 1 0.131147 0 -0.03759 -0.176806 0 3.935413 0 +C C46 1 0.56429157 0.50317184 0.97516821 1 0.055558 0 -0.060055 -0.045736 0 4.057558 0 +C C47 1 0.44690392 0.49576508 0.01790153 1 0.127351 0 -0.061078 -0.048495 0 4.056966 0 +C C48 1 0.44837735 0.49602015 0.11793529 1 -0.546527 0 -0.03399 -0.008516 0 4.162864 0 +C C49 1 0.56060953 0.50679582 0.87518484 1 -0.408983 0 -0.03554 -0.015321 0 4.159689 0 +C C50 1 0.81860700 0.11786050 0.65016163 1 0.397268 0 -0.063607 0.042984 0 3.87944 0 +C C51 1 0.76539957 0.21451607 0.71834424 1 -0.064339 0 -0.174428 -0.139112 0 3.968336 0 +C C52 1 0.83534531 0.20778779 0.82187982 1 -0.095767 0 -0.244413 -0.349659 0 3.990649 0 +N N53 1 0.85683726 0.49218070 0.49064083 1 -1.211601 0 -0.285008 -0.186143 0 3.45545 0 +N N54 1 0.14276317 0.48860331 0.48841068 1 -1.211335 0 -0.28875 -0.194356 0 3.463219 0 +O O55 1 0.39809183 0.31695540 0.46839464 1 -1.1753 0 -0.318248 -0.559733 0 2.420019 0 +O O56 1 0.62268847 0.32696859 0.52890612 1 -1.153357 0 -0.303199 -0.538388 0 2.39956 0 +O O57 1 0.34910433 0.52176574 0.34659608 1 -1.142211 0 -0.310215 -0.536206 0 2.255719 0 +O O58 1 0.57704200 0.47788721 0.35298189 1 -1.15517 0 -0.308192 -0.54923 0 2.3242 0 +O O59 1 0.39573704 0.67671214 0.52226825 1 -1.168343 0 -0.313937 -0.548885 0 2.384928 0 +O O60 1 0.61334157 0.68967814 0.48379879 1 -1.156201 0 -0.319008 -0.544206 0 2.289099 0 +O O61 1 0.41858941 0.47874066 0.64032207 1 -1.148672 0 -0.317407 -0.549544 0 2.244902 0 +O O62 1 0.64367480 0.54358500 0.64657083 1 -1.146878 0 -0.316935 -0.548213 0 2.248873 0 +O O63 1 0.75276410 0.11992090 0.55141023 1 -1.066079 0 -0.20641 -0.239877 0 2.507562 0 diff --git a/qmof_database/relaxed_structures/qmof-e7249e1.cif b/qmof_database/relaxed_structures/qmof-e7249e1.cif new file mode 100644 index 0000000000000000000000000000000000000000..820be0908be43e220e6443b4abf48d0c6826cbf8 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-e7249e1.cif @@ -0,0 +1,115 @@ +# generated using pymatgen +data_AgH4C7S2NO2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.10491457 +_cell_length_b 8.08982311 +_cell_length_c 12.75455176 +_cell_angle_alpha 100.08521368 +_cell_angle_beta 90.00073399 +_cell_angle_gamma 89.99947474 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AgH4C7S2NO2 +_chemical_formula_sum 'Ag4 H16 C28 S8 N4 O8' +_cell_volume 823.35995312 +_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 +Ag Ag0 1 0.14706288 0.59147990 0.53853746 1 0 0.44744 0 1.743269 0 0 0.342187 0 2.241007 0 0 0.364518 0 2.192495 0 0 0.383448 0.327517 0 2.273949 0 +Ag Ag1 1 0.64706350 0.90851655 0.46146677 1 0 0.44741 0 1.74328 0 0 0.34212 0 2.241041 0 0 0.364448 0 2.192532 0 0 0.383434 0.32745 0 2.273973 0 +Ag Ag2 1 0.85293588 0.40852119 0.46146199 1 0 0.447446 0 1.743229 0 0 0.342162 0 2.240941 0 0 0.364492 0 2.192431 0 0 0.383442 0.327493 0 2.273875 0 +Ag Ag3 1 0.35293526 0.09148199 0.53853553 1 0 0.447468 0 1.743266 0 0 0.342206 0 2.241004 0 0 0.364538 0 2.192495 0 0 0.383452 0.32754 0 2.273933 0 +H H4 1 0.49094762 0.82576180 0.72386535 1 0 0.112401 0 0.946907 0 0 0.11927 0 1.014732 0 0 0.123529 0 1.011197 0 0 0.103925 0.116174 0 1.01736 0 +H H5 1 0.99095158 0.67423213 0.27613987 1 0 0.112329 0 0.947023 0 0 0.119271 0 1.014765 0 0 0.123532 0 1.011227 0 0 0.103907 0.116175 0 1.017403 0 +H H6 1 0.50905114 0.17424305 0.27613454 1 0 0.112417 0 0.946836 0 0 0.119289 0 1.014662 0 0 0.123549 0 1.011125 0 0 0.103925 0.116193 0 1.017286 0 +H H7 1 0.00905088 0.32575757 0.72386612 1 0 0.112393 0 0.946879 0 0 0.119271 0 1.014715 0 0 0.123532 0 1.011177 0 0 0.10392 0.116178 0 1.01734 0 +H H8 1 0.41990945 0.03375438 0.88502998 1 0 0.105804 0 0.953434 0 0 0.113979 0 1.015315 0 0 0.117407 0 1.013496 0 0 0.105902 0.111525 0 1.016671 0 +H H9 1 0.91990759 0.46624951 0.11497210 1 0 0.105811 0 0.953432 0 0 0.113983 0 1.015328 0 0 0.117413 0 1.013502 0 0 0.105922 0.111528 0 1.016685 0 +H H10 1 0.58009055 0.96625677 0.11496829 1 0 0.105788 0 0.953468 0 0 0.113978 0 1.015325 0 0 0.117404 0 1.01351 0 0 0.105934 0.111522 0 1.01668 0 +H H11 1 0.08009241 0.53374650 0.88503148 1 0 0.10576 0 0.953496 0 0 0.113952 0 1.015342 0 0 0.117376 0 1.013533 0 0 0.105917 0.111497 0 1.016696 0 +H H12 1 0.64130022 0.18195486 0.00108149 1 0 0.096893 0 0.952256 0 0 0.108269 0 1.011481 0 0 0.11117 0 1.009986 0 0 0.105358 0.106156 0 1.012725 0 +H H13 1 0.14129441 0.31805236 0.99891710 1 0 0.096954 0 0.952228 0 0 0.108333 0 1.011446 0 0 0.111232 0 1.009959 0 0 0.105376 0.106218 0 1.012688 0 +H H14 1 0.35870101 0.81804620 0.99891954 1 0 0.09689 0 0.952243 0 0 0.108271 0 1.011471 0 0 0.111178 0 1.00997 0 0 0.105357 0.106158 0 1.012712 0 +H H15 1 0.85870435 0.68195000 0.00108093 1 0 0.096932 0 0.952283 0 0 0.108319 0 1.011496 0 0 0.111225 0 1.009994 0 0 0.105372 0.106203 0 1.012737 0 +H H16 1 0.93592254 0.13220845 0.95389206 1 0 0.105553 0 0.948035 0 0 0.11638 0 1.008491 0 0 0.119273 0 1.007071 0 0 0.10942 0.114262 0 1.009661 0 +H H17 1 0.43591951 0.36779539 0.04610387 1 0 0.105515 0 0.948054 0 0 0.116347 0 1.008511 0 0 0.119239 0 1.007093 0 0 0.109408 0.114234 0 1.009685 0 +H H18 1 0.06407992 0.86778381 0.04610952 1 0 0.10552 0 0.948034 0 0 0.116313 0 1.008533 0 0 0.119203 0 1.007117 0 0 0.109394 0.114201 0 1.009706 0 +H H19 1 0.56408048 0.63221204 0.95389004 1 0 0.105537 0 0.948089 0 0 0.116365 0 1.008542 0 0 0.119257 0 1.007124 0 0 0.109402 0.114247 0 1.009713 0 +C C20 1 0.82674726 0.74873147 0.65650946 1 0 0.276148 0 3.820858 0 0 0.2522 0 4.093336 0 0 0.27642 0 4.106132 0 0 0.12867 0.236046 0 4.083987 0 +C C21 1 0.32675120 0.75126497 0.34349155 1 0 0.276073 0 3.820773 0 0 0.252133 0 4.093249 0 0 0.276351 0 4.106042 0 0 0.128625 0.236014 0 4.083853 0 +C C22 1 0.17324904 0.25126835 0.34349063 1 0 0.276031 0 3.820867 0 0 0.252082 0 4.093319 0 0 0.276302 0 4.106112 0 0 0.128629 0.235959 0 4.08393 0 +C C23 1 0.67325127 0.24873233 0.65650904 1 0 0.276142 0 3.820838 0 0 0.252185 0 4.093352 0 0 0.276411 0 4.106138 0 0 0.128652 0.236027 0 4.084003 0 +C C24 1 0.75332797 0.86709654 0.74615272 1 0 -0.018509 0 3.825489 0 0 -0.001053 0 4.051672 0 0 -0.007711 0 4.078492 0 0 -0.014214 0.003283 0 4.033667 0 +C C25 1 0.25332995 0.63290167 0.25384868 1 0 -0.018508 0 3.825472 0 0 -0.001087 0 4.051708 0 0 -0.007745 0 4.078527 0 0 -0.014219 0.003235 0 4.033696 0 +C C26 1 0.24667202 0.13290579 0.25384766 1 0 -0.018551 0 3.825312 0 0 -0.001104 0 4.051522 0 0 -0.007764 0 4.078338 0 0 -0.014241 0.003222 0 4.033511 0 +C C27 1 0.74667252 0.36709815 0.74615064 1 0 -0.018422 0 3.825493 0 0 -0.001013 0 4.051755 0 0 -0.007671 0 4.078572 0 0 -0.014213 0.003323 0 4.033748 0 +C C28 1 0.58750527 0.89464444 0.77258928 1 0 -0.051822 0 3.667298 0 0 -0.075533 0 3.918183 0 0 -0.075117 0 3.936012 0 0 -0.074029 -0.075879 0 3.906422 0 +C C29 1 0.08750696 0.60535371 0.22741387 1 0 -0.051742 0 3.667261 0 0 -0.075471 0 3.918079 0 0 -0.075058 0 3.935909 0 0 -0.074002 -0.075823 0 3.906331 0 +C C30 1 0.41249103 0.10535790 0.22741032 1 0 -0.051821 0 3.667289 0 0 -0.075529 0 3.918173 0 0 -0.075112 0 3.935999 0 0 -0.074026 -0.07587 0 3.9064 0 +C C31 1 0.91249427 0.39464609 0.77258779 1 0 -0.051818 0 3.66724 0 0 -0.075532 0 3.918112 0 0 -0.075114 0 3.935936 0 0 -0.074026 -0.075881 0 3.906353 0 +C C32 1 0.54882990 0.00984037 0.86432448 1 0 -0.046681 0 3.697613 0 0 -0.066334 0 3.957284 0 0 -0.067156 0 3.975601 0 0 -0.080325 -0.065829 0 3.945038 0 +C C33 1 0.04882880 0.49015993 0.13567803 1 0 -0.046599 0 3.697503 0 0 -0.066266 0 3.957203 0 0 -0.067086 0 3.975528 0 0 -0.080339 -0.065752 0 3.944948 0 +C C34 1 0.45117133 0.99016193 0.13567825 1 0 -0.046656 0 3.697463 0 0 -0.066326 0 3.957166 0 0 -0.067147 0 3.97548 0 0 -0.080345 -0.065815 0 3.944909 0 +C C35 1 0.95117367 0.50983988 0.86432284 1 0 -0.046555 0 3.697429 0 0 -0.066186 0 3.957115 0 0 -0.067009 0 3.975433 0 0 -0.080292 -0.065682 0 3.944864 0 +C C36 1 0.67280432 0.09466692 0.92882536 1 0 -0.047615 0 3.70446 0 0 -0.064828 0 3.962648 0 0 -0.065756 0 3.98191 0 0 -0.078197 -0.064193 0 3.94965 0 +C C37 1 0.17280146 0.40533503 0.07117445 1 0 -0.04783 0 3.704415 0 0 -0.065049 0 3.962628 0 0 -0.065982 0 3.981889 0 0 -0.078234 -0.064415 0 3.94963 0 +C C38 1 0.32719444 0.90533164 0.07117537 1 0 -0.047633 0 3.704332 0 0 -0.06485 0 3.962523 0 0 -0.065783 0 3.981789 0 0 -0.078192 -0.064218 0 3.949527 0 +C C39 1 0.82719853 0.59466605 0.92882501 1 0 -0.047834 0 3.704376 0 0 -0.065084 0 3.962607 0 0 -0.066014 0 3.981869 0 0 -0.07827 -0.064439 0 3.949601 0 +C C40 1 0.83960545 0.06741463 0.90316776 1 0 -0.048494 0 3.731592 0 0 -0.074295 0 3.984476 0 0 -0.074068 0 4.003552 0 0 -0.077351 -0.074422 0 3.971639 0 +C C41 1 0.33960286 0.43258863 0.09683123 1 0 -0.048283 0 3.731574 0 0 -0.07409 0 3.984453 0 0 -0.073859 0 4.003523 0 0 -0.07731 -0.074235 0 3.971626 0 +C C42 1 0.16039701 0.93258389 0.09683611 1 0 -0.048471 0 3.731793 0 0 -0.074234 0 3.984691 0 0 -0.074008 0 4.003768 0 0 -0.077349 -0.074376 0 3.971869 0 +C C43 1 0.66039590 0.56741373 0.90316681 1 0 -0.048323 0 3.731605 0 0 -0.07411 0 3.984467 0 0 -0.07388 0 4.003537 0 0 -0.077317 -0.074244 0 3.971631 0 +C C44 1 0.87525426 0.95407504 0.81135427 1 0 -0.144449 0 3.76421 0 0 -0.125293 0 4.007908 0 0 -0.130942 0 4.03081 0 0 -0.016688 -0.121597 0 3.992648 0 +C C45 1 0.37525448 0.54592610 0.18864377 1 0 -0.144723 0 3.764472 0 0 -0.125548 0 4.008162 0 0 -0.131198 0 4.031063 0 0 -0.016746 -0.12184 0 3.992882 0 +C C46 1 0.12474327 0.04592229 0.18864397 1 0 -0.14436 0 3.764133 0 0 -0.125219 0 4.007844 0 0 -0.130864 0 4.030744 0 0 -0.016664 -0.121533 0 3.9926 0 +C C47 1 0.62474675 0.45407753 0.81135285 1 0 -0.14473 0 3.764521 0 0 -0.125546 0 4.008201 0 0 -0.131197 0 4.031102 0 0 -0.016723 -0.121846 0 3.992937 0 +S S48 1 0.70375226 0.64168927 0.55974477 1 0 -0.312103 0 2.448527 0 0 -0.266321 0 2.88816 0 0 -0.28823 0 2.873219 0 0 -0.167687 -0.251584 0 2.897957 0 +S S49 1 0.20375841 0.85830679 0.44025753 1 0 -0.3121 0 2.448482 0 0 -0.266344 0 2.888115 0 0 -0.288252 0 2.873173 0 0 -0.167691 -0.251624 0 2.897905 0 +S S50 1 0.29624156 0.35830927 0.44025753 1 0 -0.312065 0 2.448498 0 0 -0.26631 0 2.88815 0 0 -0.288217 0 2.873203 0 0 -0.167691 -0.251585 0 2.897937 0 +S S51 1 0.79624406 0.14169050 0.55974384 1 0 -0.312136 0 2.44847 0 0 -0.266342 0 2.888075 0 0 -0.288252 0 2.87313 0 0 -0.167712 -0.251603 0 2.897868 0 +S S52 1 0.06967118 0.88854476 0.75709224 1 0 1.217363 0 5.309141 0 0 1.135023 0 5.803451 0 0 1.18064 0 5.78865 0 0 0.55604 1.10365 0 5.812794 0 +S S53 1 0.56967133 0.61144595 0.24291304 1 0 1.217755 0 5.309081 0 0 1.135425 0 5.80334 0 0 1.181038 0 5.788536 0 0 0.556248 1.104064 0 5.812667 0 +S S54 1 0.93032635 0.11145506 0.24290707 1 0 1.217421 0 5.309025 0 0 1.135041 0 5.80335 0 0 1.180653 0 5.788552 0 0 0.556088 1.103686 0 5.812678 0 +S S55 1 0.43033113 0.38855516 0.75708406 1 0 1.217687 0 5.309203 0 0 1.135384 0 5.803425 0 0 1.181003 0 5.788613 0 0 0.556204 1.104012 0 5.812766 0 +N N56 1 0.99064047 0.74138541 0.65880743 1 0 -0.538204 0 3.092551 0 0 -0.459467 0 3.393998 0 0 -0.484758 0 3.39665 0 0 -0.386723 -0.44268 0 3.392039 0 +N N57 1 0.49064429 0.75861361 0.34119210 1 0 -0.538173 0 3.092439 0 0 -0.459393 0 3.393815 0 0 -0.484682 0 3.396466 0 0 -0.386682 -0.442618 0 3.391833 0 +N N58 1 0.00935583 0.25861315 0.34119252 1 0 -0.538222 0 3.092588 0 0 -0.459383 0 3.393892 0 0 -0.484675 0 3.396547 0 0 -0.38671 -0.442609 0 3.391922 0 +N N59 1 0.50935940 0.24138369 0.65880848 1 0 -0.538294 0 3.092654 0 0 -0.459519 0 3.394061 0 0 -0.484812 0 3.39671 0 0 -0.386723 -0.44273 0 3.392097 0 +O O60 1 0.16671461 0.81265319 0.83105029 1 0 -0.572156 0 1.942813 0 0 -0.519253 0 2.17954 0 0 -0.542314 0 2.170792 0 0 -0.292537 -0.502899 0 2.184823 0 +O O61 1 0.66672002 0.68734572 0.16894576 1 0 -0.572286 0 1.942266 0 0 -0.519425 0 2.179014 0 0 -0.542488 0 2.170278 0 0 -0.292649 -0.50308 0 2.184293 0 +O O62 1 0.83328539 0.18734539 0.16894887 1 0 -0.572162 0 1.942793 0 0 -0.519257 0 2.179535 0 0 -0.542311 0 2.170785 0 0 -0.292548 -0.502913 0 2.184814 0 +O O63 1 0.33328368 0.31265411 0.83105276 1 0 -0.572214 0 1.9422 0 0 -0.51937 0 2.178944 0 0 -0.542433 0 2.1702 0 0 -0.292596 -0.503016 0 2.184226 0 +O O64 1 0.14883396 0.01622178 0.70807609 1 0 -0.581534 0 1.980481 0 0 -0.534887 0 2.247767 0 0 -0.556862 0 2.234833 0 0 -0.304983 -0.519479 0 2.256072 0 +O O65 1 0.64883177 0.48378159 0.29192446 1 0 -0.581648 0 1.980926 0 0 -0.535007 0 2.248249 0 0 -0.556978 0 2.235303 0 0 -0.305072 -0.519611 0 2.256555 0 +O O66 1 0.85116233 0.98377677 0.29192542 1 0 -0.581555 0 1.980391 0 0 -0.534903 0 2.247701 0 0 -0.556879 0 2.234766 0 0 -0.304999 -0.519498 0 2.255997 0 +O O67 1 0.35116823 0.51621450 0.70807206 1 0 -0.581606 0 1.981123 0 0 -0.534978 0 2.24843 0 0 -0.55695 0 2.23548 0 0 -0.305058 -0.519576 0 2.25674 0 diff --git a/qmof_database/relaxed_structures/qmof-ec02694.cif b/qmof_database/relaxed_structures/qmof-ec02694.cif new file mode 100644 index 0000000000000000000000000000000000000000..141ebade9d5625db31047adfe43cbac82e1fb6bb --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-ec02694.cif @@ -0,0 +1,131 @@ +# generated using pymatgen +data_CuH5C5SIN +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.79383328 +_cell_length_b 13.19439414 +_cell_length_c 13.27096107 +_cell_angle_alpha 65.74887709 +_cell_angle_beta 82.60669129 +_cell_angle_gamma 83.10739353 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH5C5SIN +_chemical_formula_sum 'Cu6 H30 C30 S6 I6 N6' +_cell_volume 1230.53422074 +_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_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 0.45722848 0.09165961 0.62248898 1 0 0.271262 0 2.307721 0 0 0.220787 0 2.790642 0 0 0.218619 0 2.748943 0 0 0.273441 0.225011 0 2.817035 0 +Cu Cu1 1 0.54278105 0.90834400 0.37750689 1 0 0.271269 0 2.307646 0 0 0.220799 0 2.790547 0 0 0.218639 0 2.748838 0 0 0.273441 0.225024 0 2.816964 0 +Cu Cu2 1 0.21747235 0.10446981 0.48893691 1 0 0.293169 0 2.290842 0 0 0.249798 0 2.768186 0 0 0.247572 0 2.725217 0 0 0.285474 0.252808 0 2.797077 0 +Cu Cu3 1 0.78253412 0.89552799 0.51106468 1 0 0.293159 0 2.290942 0 0 0.249782 0 2.768279 0 0 0.247565 0 2.725313 0 0 0.285462 0.252806 0 2.797166 0 +Cu Cu4 1 0.70007990 0.21637062 0.33237203 1 0 0.32927 0 2.212077 0 0 0.278556 0 2.686568 0 0 0.278945 0 2.644572 0 0 0.252359 0.280269 0 2.714154 0 +Cu Cu5 1 0.29993017 0.78362883 0.66762629 1 0 0.32933 0 2.212076 0 0 0.278596 0 2.68658 0 0 0.278999 0 2.644593 0 0 0.25238 0.280303 0 2.714161 0 +H H6 1 0.57540643 0.41764251 0.30092140 1 0 0.259423 0 0.967442 0 0 0.23467 0 1.049803 0 0 0.245922 0 1.039491 0 0 0.261996 0.226671 0 1.057111 0 +H H7 1 0.42459358 0.58236612 0.69907699 1 0 0.259405 0 0.967347 0 0 0.234661 0 1.04973 0 0 0.245919 0 1.039409 0 0 0.261983 0.226661 0 1.057042 0 +H H8 1 0.97820576 0.11642719 0.65476514 1 0 0.259122 0 0.962076 0 0 0.23632 0 1.040979 0 0 0.246723 0 1.032005 0 0 0.268309 0.228962 0 1.047294 0 +H H9 1 0.02181633 0.88356723 0.34522820 1 0 0.259248 0 0.961948 0 0 0.236391 0 1.040896 0 0 0.246792 0 1.031925 0 0 0.268359 0.229032 0 1.047214 0 +H H10 1 0.48267129 0.95694043 0.82247072 1 0 0.256777 0 0.957273 0 0 0.234434 0 1.034757 0 0 0.244251 0 1.02666 0 0 0.271117 0.227457 0 1.040491 0 +H H11 1 0.51732180 0.04306153 0.17753183 1 0 0.256812 0 0.957245 0 0 0.234497 0 1.034716 0 0 0.244315 0 1.02662 0 0 0.271121 0.227516 0 1.040457 0 +H H12 1 0.19843307 0.31458478 0.57198948 1 0 0.110729 0 0.978601 0 0 0.116554 0 1.044751 0 0 0.121587 0 1.041319 0 0 0.089268 0.112921 0 1.047321 0 +H H13 1 0.80157881 0.68540966 0.42800852 1 0 0.110694 0 0.978684 0 0 0.116522 0 1.044829 0 0 0.121557 0 1.041391 0 0 0.089301 0.112879 0 1.047407 0 +H H14 1 0.13478212 0.51378091 0.54785083 1 0 0.098753 0 0.940156 0 0 0.109902 0 0.998196 0 0 0.113027 0 0.99558 0 0 0.101675 0.107565 0 1.000124 0 +H H15 1 0.86521206 0.48621014 0.45215014 1 0 0.098761 0 0.940083 0 0 0.109888 0 0.998157 0 0 0.113015 0 0.995537 0 0 0.101635 0.107542 0 1.000084 0 +H H16 1 0.30554256 0.66234732 0.39916584 1 0 0.105009 0 0.980163 0 0 0.108035 0 1.054698 0 0 0.11227 0 1.053095 0 0 0.090758 0.104794 0 1.05623 0 +H H17 1 0.69443935 0.33765129 0.60084060 1 0 0.10508 0 0.980176 0 0 0.108093 0 1.054705 0 0 0.112329 0 1.0531 0 0 0.090715 0.104866 0 1.05622 0 +H H18 1 0.53346668 0.60515176 0.27514914 1 0 0.086884 0 0.959768 0 0 0.094368 0 1.026552 0 0 0.09826 0 1.02265 0 0 0.110817 0.091443 0 1.029493 0 +H H19 1 0.46652097 0.39485442 0.72485891 1 0 0.086887 0 0.95966 0 0 0.094375 0 1.026472 0 0 0.098262 0 1.022587 0 0 0.110807 0.09145 0 1.029414 0 +H H20 1 0.16356987 0.80920403 0.88836058 1 0 0.114491 0 0.990894 0 0 0.121699 0 1.055447 0 0 0.126418 0 1.053085 0 0 0.089722 0.11825 0 1.057407 0 +H H21 1 0.83641864 0.19079204 0.11164181 1 0 0.114469 0 0.990913 0 0 0.121714 0 1.055437 0 0 0.126433 0 1.053073 0 0 0.08973 0.118268 0 1.057398 0 +H H22 1 0.94145533 0.83587320 0.03187703 1 0 0.095283 0 0.936971 0 0 0.106776 0 0.993779 0 0 0.110027 0 0.99083 0 0 0.101887 0.104258 0 0.996104 0 +H H23 1 0.05854043 0.16412706 0.96812297 1 0 0.095254 0 0.937031 0 0 0.106757 0 0.993824 0 0 0.110003 0 0.990875 0 0 0.101874 0.104242 0 0.996145 0 +H H24 1 0.73739580 0.00657639 0.97914985 1 0 0.099286 0 0.978046 0 0 0.100995 0 1.054496 0 0 0.105107 0 1.052751 0 0 0.090904 0.098018 0 1.055883 0 +H H25 1 0.26261476 0.99343059 0.02084830 1 0 0.099257 0 0.97798 0 0 0.10101 0 1.054408 0 0 0.105125 0 1.052659 0 0 0.090917 0.098031 0 1.055794 0 +H H26 1 0.76642866 0.15007531 0.77980871 1 0 0.085322 0 0.954398 0 0 0.093866 0 1.019889 0 0 0.097731 0 1.015472 0 0 0.111667 0.09094 0 1.023212 0 +H H27 1 0.23358424 0.84993162 0.22018247 1 0 0.085239 0 0.95443 0 0 0.0938 0 1.019899 0 0 0.097665 0 1.015483 0 0 0.111643 0.090877 0 1.023216 0 +H H28 1 0.86114257 0.74455922 0.73782795 1 0 0.113482 0 0.991353 0 0 0.119282 0 1.059375 0 0 0.12423 0 1.056595 0 0 0.08739 0.115668 0 1.061656 0 +H H29 1 0.13885600 0.25543852 0.26217059 1 0 0.113512 0 0.991343 0 0 0.119279 0 1.059413 0 0 0.124214 0 1.056645 0 0 0.087377 0.115663 0 1.061697 0 +H H30 1 0.82130561 0.60143900 0.93093087 1 0 0.101694 0 0.947649 0 0 0.111111 0 1.007488 0 0 0.114458 0 1.004276 0 0 0.096679 0.108604 0 1.009852 0 +H H31 1 0.17868511 0.39856042 0.06907068 1 0 0.101719 0 0.947607 0 0 0.111119 0 1.007443 0 0 0.114468 0 1.004231 0 0 0.096671 0.108619 0 1.009786 0 +H H32 1 0.60432975 0.64083605 0.06930497 1 0 0.104854 0 0.969176 0 0 0.109694 0 1.037193 0 0 0.11344 0 1.035707 0 0 0.09552 0.107029 0 1.038365 0 +H H33 1 0.39566193 0.35916587 0.93069470 1 0 0.104932 0 0.969139 0 0 0.109786 0 1.037129 0 0 0.113534 0 1.035637 0 0 0.09554 0.10712 0 1.038304 0 +H H34 1 0.43359113 0.82955681 0.00592732 1 0 0.084239 0 0.936441 0 0 0.097115 0 0.994946 0 0 0.099455 0 0.992866 0 0 0.118881 0.095415 0 0.996442 0 +H H35 1 0.56640062 0.17044599 0.99407650 1 0 0.084268 0 0.936482 0 0 0.097139 0 0.994974 0 0 0.099478 0 0.992897 0 0 0.118892 0.09544 0 0.996475 0 +C C36 1 0.39726830 0.35278554 0.43632421 1 0 0.277447 0 3.67782 0 0 0.27136 0 3.934479 0 0 0.286589 0 3.950112 0 0 0.119602 0.261256 0 3.924313 0 +C C37 1 0.60274336 0.64721141 0.56367502 1 0 0.277186 0 3.677802 0 0 0.271059 0 3.93457 0 0 0.286283 0 3.950209 0 0 0.119459 0.260957 0 3.924415 0 +C C38 1 0.26720198 0.38118705 0.50646244 1 0 -0.154733 0 3.715124 0 0 -0.170854 0 3.963701 0 0 -0.180227 0 3.982384 0 0 -0.091672 -0.165089 0 3.951713 0 +C C39 1 0.73280727 0.61880823 0.49353695 1 0 -0.154563 0 3.714964 0 0 -0.170679 0 3.96356 0 0 -0.180049 0 3.98225 0 0 -0.091628 -0.164908 0 3.951579 0 +C C40 1 0.23351074 0.49137785 0.49279284 1 0 0.01445 0 3.695066 0 0 -0.003575 0 3.944051 0 0 0.004553 0 3.957347 0 0 -0.066891 -0.009144 0 3.935328 0 +C C41 1 0.76648223 0.50861322 0.50721049 1 0 0.014628 0 3.695098 0 0 -0.00338 0 3.944036 0 0 0.004746 0 3.957339 0 0 -0.066797 -0.008937 0 3.935311 0 +C C42 1 0.32747021 0.57581816 0.40894155 1 0 -0.13939 0 3.746802 0 0 -0.155573 0 4.004291 0 0 -0.16305 0 4.024124 0 0 -0.099023 -0.150801 0 3.991509 0 +C C43 1 0.67252041 0.42418210 0.59105966 1 0 -0.139715 0 3.747181 0 0 -0.155853 0 4.004649 0 0 -0.163333 0 4.024475 0 0 -0.099021 -0.151092 0 3.991846 0 +C C44 1 0.45244395 0.54582859 0.34089408 1 0 0.136504 0 3.662578 0 0 0.101689 0 3.907491 0 0 0.110432 0 3.921806 0 0 0.050666 0.095712 0 3.898161 0 +C C45 1 0.54754544 0.45417254 0.65911140 1 0 0.136639 0 3.66248 0 0 0.101803 0 3.907427 0 0 0.110546 0 3.921741 0 0 0.050735 0.095825 0 3.898101 0 +C C46 1 0.08951520 0.96703730 0.75989719 1 0 0.278548 0 3.7059 0 0 0.270382 0 3.966193 0 0 0.286511 0 3.981062 0 0 0.115939 0.259384 0 3.956279 0 +C C47 1 0.91048844 0.03296129 0.24010055 1 0 0.278563 0 3.705842 0 0 0.270451 0 3.966067 0 0 0.286577 0 3.980942 0 0 0.115947 0.259452 0 3.956161 0 +C C48 1 0.07694625 0.88477292 0.86903950 1 0 -0.154303 0 3.674004 0 0 -0.168521 0 3.919991 0 0 -0.17925 0 3.938618 0 0 -0.089515 -0.162083 0 3.908441 0 +C C49 1 0.92305459 0.11522647 0.13095514 1 0 -0.154352 0 3.674002 0 0 -0.168641 0 3.919993 0 0 -0.179372 0 3.938619 0 0 -0.08956 -0.162206 0 3.908452 0 +C C50 1 0.95265101 0.89942120 0.94730753 1 0 0.021526 0 3.698826 0 0 0.002336 0 3.947823 0 0 0.011474 0 3.961409 0 0 -0.065888 -0.003711 0 3.939081 0 +C C51 1 0.04735530 0.10057655 0.05268958 1 0 0.021563 0 3.698935 0 0 0.002383 0 3.94792 0 0 0.011526 0 3.961507 0 0 -0.065821 -0.003663 0 3.93918 0 +C C52 1 0.83793607 0.99603950 0.91855007 1 0 -0.14053 0 3.755438 0 0 -0.156275 0 4.019453 0 0 -0.16401 0 4.038383 0 0 -0.099906 -0.151606 0 4.007275 0 +C C53 1 0.16206994 0.00396162 0.08144867 1 0 -0.140492 0 3.755369 0 0 -0.156302 0 4.019414 0 0 -0.164042 0 4.038343 0 0 -0.099963 -0.151631 0 4.007234 0 +C C54 1 0.85332845 0.07504915 0.81143885 1 0 0.141845 0 3.662223 0 0 0.102584 0 3.914101 0 0 0.112818 0 3.926745 0 0 0.047571 0.095722 0 3.906039 0 +C C55 1 0.14667472 0.92495361 0.18855794 1 0 0.141893 0 3.662221 0 0 0.102633 0 3.914113 0 0 0.112867 0 3.926762 0 0 0.047571 0.095769 0 3.906057 0 +C C56 1 0.66821065 0.86328127 0.76631081 1 0 0.267676 0 3.710769 0 0 0.25887 0 3.970481 0 0 0.274525 0 3.987959 0 0 0.117049 0.248459 0 3.958368 0 +C C57 1 0.33179097 0.13671403 0.23369301 1 0 0.267768 0 3.710593 0 0 0.259067 0 3.970172 0 0 0.274722 0 3.987652 0 0 0.117094 0.248655 0 3.958064 0 +C C58 1 0.76586328 0.75973039 0.79869425 1 0 -0.147895 0 3.67731 0 0 -0.160792 0 3.92249 0 0 -0.171814 0 3.942086 0 0 -0.08678 -0.154064 0 3.910002 0 +C C59 1 0.23412677 0.24026318 0.20130755 1 0 -0.147962 0 3.6772 0 0 -0.160911 0 3.922402 0 0 -0.171922 0 3.942008 0 0 -0.086786 -0.15418 0 3.909921 0 +C C60 1 0.74340369 0.68078388 0.90629910 1 0 0.033315 0 3.677898 0 0 0.012551 0 3.92421 0 0 0.021518 0 3.937029 0 0 -0.061337 0.00679 0 3.915768 0 +C C61 1 0.25659480 0.31921642 0.09370441 1 0 0.033293 0 3.678082 0 0 0.012572 0 3.92436 0 0 0.021539 0 3.937176 0 0 -0.061309 0.006815 0 3.915922 0 +C C62 1 0.62300731 0.70277813 0.98470447 1 0 -0.130421 0 3.753356 0 0 -0.145752 0 4.013606 0 0 -0.153486 0 4.032895 0 0 -0.092074 -0.141011 0 4.000893 0 +C C63 1 0.37697278 0.29722292 0.01529508 1 0 -0.130489 0 3.753512 0 0 -0.1458 0 4.013654 0 0 -0.153541 0 4.032961 0 0 -0.092068 -0.141062 0 4.000952 0 +C C64 1 0.52821534 0.80410085 0.95137746 1 0 0.13469 0 3.673958 0 0 0.095802 0 3.927476 0 0 0.104249 0 3.943979 0 0 0.048517 0.090328 0 3.916383 0 +C C65 1 0.47177868 0.19590359 0.04862246 1 0 0.134681 0 3.674006 0 0 0.095789 0 3.927525 0 0 0.104234 0 3.944033 0 0 0.048503 0.090309 0 3.916438 0 +S S66 1 0.45448263 0.21940179 0.44396386 1 0 -0.34033 0 3.054982 0 0 -0.325553 0 3.582344 0 0 -0.325658 0 3.54401 0 0 -0.250695 -0.327178 0 3.610054 0 +S S67 1 0.54552228 0.78059680 0.55603302 1 0 -0.340341 0 3.054988 0 0 -0.325536 0 3.58236 0 0 -0.325651 0 3.54404 0 0 -0.250695 -0.327158 0 3.610084 0 +S S68 1 0.24117882 0.95860259 0.65639531 1 0 -0.3459 0 3.045133 0 0 -0.334914 0 3.58068 0 0 -0.333151 0 3.538753 0 0 -0.25345 -0.337055 0 3.608522 0 +S S69 1 0.75883478 0.04139024 0.34360924 1 0 -0.345895 0 3.045048 0 0 -0.334941 0 3.580615 0 0 -0.333171 0 3.53867 0 0 -0.253466 -0.337089 0 3.608478 0 +S S70 1 0.69591546 0.97107474 0.63761577 1 0 -0.320039 0 2.739234 0 0 -0.301622 0 3.212398 0 0 -0.313193 0 3.191402 0 0 -0.224758 -0.294225 0 3.225956 0 +S S71 1 0.30408197 0.02892390 0.36238928 1 0 -0.320087 0 2.73927 0 0 -0.301711 0 3.212423 0 0 -0.313281 0 3.191422 0 0 -0.224775 -0.294314 0 3.226002 0 +I I72 1 0.37624222 0.16206457 0.78120316 1 0 -0.530427 0 1.147785 0 0 -0.482836 0 1.478066 0 0 -0.503346 0 1.455396 0 0 -0.257628 -0.467189 0 1.492458 0 +I I73 1 0.62376540 0.83794231 0.21878550 1 0 -0.530469 0 1.147746 0 0 -0.48287 0 1.478005 0 0 -0.503388 0 1.45533 0 0 -0.257634 -0.467211 0 1.492381 0 +I I74 1 0.74568164 0.38671456 0.14738311 1 0 -0.534477 0 1.138792 0 0 -0.486095 0 1.446764 0 0 -0.506143 0 1.423713 0 0 -0.277567 -0.471009 0 1.461704 0 +I I75 1 0.25431450 0.61328236 0.85261750 1 0 -0.534511 0 1.138745 0 0 -0.486132 0 1.446732 0 0 -0.50618 0 1.423678 0 0 -0.277568 -0.471044 0 1.461669 0 +I I76 1 0.93729278 0.23854758 0.46011318 1 0 -0.446635 0 1.523405 0 0 -0.400117 0 1.931714 0 0 -0.419459 0 1.901078 0 0 -0.195288 -0.385517 0 1.952924 0 +I I77 1 0.06270973 0.76145105 0.53988917 1 0 -0.446646 0 1.523402 0 0 -0.40012 0 1.931717 0 0 -0.41947 0 1.901089 0 0 -0.195277 -0.38552 0 1.952928 0 +N N78 1 0.48306125 0.43784744 0.35565065 1 0 -0.251665 0 3.460264 0 0 -0.176594 0 3.66397 0 0 -0.193238 0 3.678246 0 0 -0.355853 -0.165749 0 3.654632 0 +N N79 1 0.51694056 0.56215702 0.64434932 1 0 -0.251575 0 3.460128 0 0 -0.176505 0 3.663846 0 0 -0.193148 0 3.678121 0 0 -0.355841 -0.165659 0 3.65451 0 +N N80 1 0.97686192 0.05925336 0.73690570 1 0 -0.26609 0 3.518212 0 0 -0.19227 0 3.724714 0 0 -0.208872 0 3.739678 0 0 -0.363803 -0.181673 0 3.715055 0 +N N81 1 0.02315414 0.94075114 0.26309376 1 0 -0.266073 0 3.518143 0 0 -0.192237 0 3.724708 0 0 -0.208837 0 3.73967 0 0 -0.363794 -0.181643 0 3.715057 0 +N N82 1 0.55122478 0.87960483 0.84529438 1 0 -0.272207 0 3.500259 0 0 -0.198159 0 3.711118 0 0 -0.215786 0 3.72717 0 0 -0.365078 -0.186619 0 3.700456 0 +N N83 1 0.44876833 0.12039627 0.15470626 1 0 -0.272345 0 3.500331 0 0 -0.198382 0 3.711193 0 0 -0.21599 0 3.727195 0 0 -0.365152 -0.186817 0 3.700502 0 diff --git a/qmof_database/relaxed_structures/qmof-ec0eaf2.cif b/qmof_database/relaxed_structures/qmof-ec0eaf2.cif new file mode 100644 index 0000000000000000000000000000000000000000..409b2128deab0eabbe1471eb4fdaf630efe65b2d --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-ec0eaf2.cif @@ -0,0 +1,221 @@ +# generated using pymatgen +data_ZnH38C42N2O5F6 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.36250347 +_cell_length_b 14.03020884 +_cell_length_c 21.04982837 +_cell_angle_alpha 77.25404038 +_cell_angle_beta 79.95526525 +_cell_angle_gamma 77.19034894 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH38C42N2O5F6 +_chemical_formula_sum 'Zn2 H76 C84 N4 O10 F12' +_cell_volume 2049.94578774 +_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 0.94579200 0.84331782 0.63458560 1 1.334371 0 0.679558 0.798872 0 2.346736 0 +Zn Zn1 1 0.93992574 0.37367357 0.13524151 1 1.328346 0 0.681239 0.795077 0 2.347739 0 +H H2 1 0.51956670 0.17081531 0.64249328 1 0.034141 0 0.08492 0.090243 0 1.007922 0 +H H3 1 0.48224723 0.24536323 0.70292538 1 0.016393 0 0.087368 0.082484 0 1.027942 0 +H H4 1 0.77121889 0.25401862 0.58637105 1 0.043898 0 0.084657 0.087674 0 1.036582 0 +H H5 1 0.73757598 0.32309182 0.64969874 1 0.004229 0 0.08558 0.085354 0 1.01854 0 +H H6 1 0.05334741 0.20922155 0.66150165 1 0.039883 0 0.090165 0.077674 0 0.991823 0 +H H7 1 0.03808808 0.00369930 0.76217826 1 0.024007 0 0.080844 0.112525 0 1.057408 0 +H H8 1 0.90933619 0.04551704 0.83364943 1 0.041947 0 0.082693 0.119406 0 1.016075 0 +H H9 1 0.09881121 0.10176099 0.78971674 1 0.016342 0 0.084177 0.118588 0 1.012229 0 +H H10 1 0.66553542 0.29368285 0.75533825 1 0.018117 0 0.085584 0.118775 0 1.03943 0 +H H11 1 0.89404528 0.27318771 0.77757400 1 0.029802 0 0.08749 0.122612 0 1.019773 0 +H H12 1 0.72132411 0.21190020 0.82928130 1 0.030865 0 0.086763 0.120644 0 1.018513 0 +H H13 1 0.47827684 0.11803315 0.81199895 1 0.031018 0 0.084314 0.113242 0 1.040726 0 +H H14 1 0.61641790 0.99626827 0.81223995 1 0.048636 0 0.085188 0.119207 0 1.038088 0 +H H15 1 0.43506382 0.04102503 0.76189167 1 0.037693 0 0.088878 0.1257 0 1.017737 0 +H H16 1 0.94612029 0.65583846 0.48247539 1 0.029581 0 0.088672 0.094705 0 0.990064 0 +H H17 1 0.08197278 0.54670769 0.45714230 1 0.027635 0 0.089951 0.091904 0 1.000995 0 +H H18 1 0.75349343 0.55472275 0.56040375 1 0.017941 0 0.081692 0.077924 0 1.029257 0 +H H19 1 0.89812023 0.44620791 0.53657533 1 0.028303 0 0.086297 0.084567 0 1.022034 0 +H H20 1 0.96025650 0.43570491 0.65252375 1 0.057341 0 0.090692 0.081814 0 0.999024 0 +H H21 1 0.30043676 0.53306282 0.66456554 1 0.027893 0 0.079994 0.117907 0 1.040637 0 +H H22 1 0.48656939 0.47203361 0.61326683 1 0.021126 0 0.082938 0.116012 0 1.02534 0 +H H23 1 0.33875459 0.40219428 0.67169115 1 0.024357 0 0.084976 0.119774 0 1.026702 0 +H H24 1 0.19833422 0.39355356 0.51173100 1 0.025145 0 0.084878 0.116402 0 1.032985 0 +H H25 1 0.27660833 0.32411027 0.58632988 1 0.041115 0 0.084578 0.123706 0 1.027335 0 +H H26 1 0.42739202 0.39183850 0.52826341 1 0.033159 0 0.085396 0.117926 0 1.020118 0 +H H27 1 0.40815045 0.56668257 0.45661957 1 0.02511 0 0.088508 0.124082 0 1.026613 0 +H H28 1 0.47373575 0.61103534 0.52054637 1 0.017558 0 0.087301 0.120689 0 1.024202 0 +H H29 1 0.32424725 0.69229754 0.46610826 1 0.049054 0 0.087506 0.12148 0 1.03299 0 +H H30 1 0.90390616 0.97068701 0.49283968 1 0.116736 0 0.117635 0.095638 0 1.000943 0 +H H31 1 0.69419536 0.99796156 0.40581732 1 0.09207 0 0.108234 0.118923 0 1.022188 0 +H H32 1 0.38476322 0.78714541 0.53654365 1 0.17326 0 0.111103 0.131207 0 1.046683 0 +H H33 1 0.60590697 0.77008714 0.61709811 1 0.122909 0 0.109961 0.077385 0 1.05757 0 +H H34 1 0.17760840 0.71506419 0.36084439 1 0.105531 0 0.115133 0.146537 0 1.001509 0 +H H35 1 0.87113839 0.76780527 0.29510687 1 0.107405 0 0.115833 0.146468 0 0.989312 0 +H H36 1 0.28770347 0.01191135 0.22435150 1 0.084246 0 0.109262 0.120297 0 0.9992 0 +H H37 1 0.02839980 0.14461121 0.17977502 1 0.139417 0 0.118032 0.097174 0 1.005026 0 +H H38 1 0.32249317 0.36642414 0.17323585 1 0.124446 0 0.112934 0.082268 0 1.042305 0 +H H39 1 0.59556432 0.24564018 0.21579917 1 0.174051 0 0.111358 0.133284 0 1.043026 0 +H H40 1 0.94745732 0.74441141 0.78442829 1 0.144894 0 0.118194 0.095985 0 1.005053 0 +H H41 1 0.14241655 0.72686607 0.87418413 1 0.114025 0 0.107526 0.116149 0 1.037225 0 +H H42 1 0.52953590 0.87950227 0.72985470 1 0.16584 0 0.112094 0.134767 0 1.045854 0 +H H43 1 0.32052135 0.88799758 0.64705419 1 0.119849 0 0.110852 0.078444 0 1.05392 0 +H H44 1 0.59409110 0.99022850 0.94378866 1 0.119109 0 0.118546 0.149631 0 0.987066 0 +H H45 1 0.89929093 0.95104394 0.00933971 1 0.133385 0 0.111861 0.145593 0 1.007234 0 +H H46 1 0.55543451 0.73390641 0.06188702 1 0.085745 0 0.10803 0.118239 0 1.000356 0 +H H47 1 0.82620378 0.60471483 0.10234943 1 0.137447 0 0.117675 0.096993 0 1.003984 0 +H H48 1 0.57612188 0.37539366 0.08815589 1 0.074593 0 0.112096 0.080675 0 1.047685 0 +H H49 1 0.29411920 0.49208875 0.04837697 1 0.164159 0 0.110104 0.12927 0 1.051682 0 +H H50 1 0.50454203 0.46179698 0.33305648 1 0.029671 0 0.083485 0.090343 0 1.013708 0 +H H51 1 0.50928022 0.40077892 0.41588077 1 0.015208 0 0.087188 0.085034 0 1.023832 0 +H H52 1 0.71487859 0.56192533 0.34833869 1 0.060025 0 0.08363 0.08554 0 0.995078 0 +H H53 1 0.72545032 0.49546199 0.42984090 1 0.010087 0 0.084915 0.083781 0 1.018592 0 +H H54 1 0.05105185 0.44372565 0.37148210 1 0.050727 0 0.087879 0.07412 0 0.99525 0 +H H55 1 0.03705302 0.16189280 0.38073716 1 0.01276 0 0.0839 0.122761 0 1.006902 0 +H H56 1 0.19165791 0.23822437 0.38743574 1 0.026972 0 0.08268 0.121209 0 1.014492 0 +H H57 1 0.11126799 0.24837001 0.31111479 1 -0.006124 0 0.080155 0.111911 0 1.063163 0 +H H58 1 0.73152325 0.34233504 0.47873614 1 0.002035 0 0.085159 0.11005 0 1.051589 0 +H H59 1 0.97585430 0.29988988 0.48222912 1 0.029542 0 0.08349 0.116912 0 1.034542 0 +H H60 1 0.83446600 0.21615132 0.47655569 1 0.029532 0 0.085948 0.119946 0 1.001806 0 +H H61 1 0.58768937 0.21338381 0.40911497 1 0.054895 0 0.086093 0.120301 0 1.007661 0 +H H62 1 0.72991156 0.17763062 0.33729553 1 0.022918 0 0.087058 0.121474 0 1.016892 0 +H H63 1 0.51029691 0.25931846 0.33087667 1 0.024799 0 0.089342 0.12615 0 1.020828 0 +H H64 1 0.96476576 0.53561074 0.84961587 1 0.035092 0 0.086533 0.089395 0 1.005338 0 +H H65 1 0.85582232 0.53523486 0.93123224 1 0.019629 0 0.089173 0.0985 0 0.986939 0 +H H66 1 0.69231838 0.40966585 0.92189996 1 0.022087 0 0.082163 0.081724 0 1.026538 0 +H H67 1 0.80459989 0.41061593 0.84054465 1 0.005794 0 0.078825 0.076899 0 1.046543 0 +H H68 1 0.94115721 0.24144579 0.90191003 1 0.050102 0 0.089169 0.079778 0 1.012664 0 +H H69 1 0.31046079 0.23261810 0.96575046 1 0.010642 0 0.081668 0.118934 0 1.037262 0 +H H70 1 0.45971180 0.27740353 0.89492026 1 0.005507 0 0.084138 0.12047 0 1.021125 0 +H H71 1 0.33057994 0.18558509 0.89276639 1 0.006988 0 0.082519 0.11392 0 1.023024 0 +H H72 1 0.08810046 0.41784456 0.79044285 1 0.026125 0 0.086872 0.120455 0 1.028858 0 +H H73 1 0.20642952 0.29280557 0.79192825 1 0.004965 0 0.084565 0.112221 0 1.02055 0 +H H74 1 0.33208858 0.38487542 0.79607405 1 0.047756 0 0.087003 0.119685 0 1.012121 0 +H H75 1 0.22773415 0.55023950 0.93850146 1 0.054324 0 0.088421 0.123243 0 1.023771 0 +H H76 1 0.31097243 0.51905867 0.85987147 1 0.020073 0 0.085064 0.119948 0 1.013765 0 +H H77 1 0.40342541 0.44299496 0.93091255 1 0.016427 0 0.086449 0.121053 0 1.028786 0 +C C78 1 0.07361140 0.03985242 0.59598676 1 0.737704 0 0.086836 0.136605 0 4.17198 0 +C C79 1 0.94962290 0.07963230 0.64542251 1 -0.012229 0 -0.066473 -0.216099 0 3.995753 0 +C C80 1 0.79737211 0.03385707 0.68280825 1 0.808511 0 0.142811 0.358481 0 3.931478 0 +C C81 1 0.22941625 0.09370094 0.55563574 1 1.669637 0 0.299197 0.630172 0 3.98771 0 +C C82 1 0.68224148 0.10611744 0.72588879 1 0.012906 0 -0.017275 0.0499 0 3.765222 0 +C C83 1 0.59017422 0.19614937 0.67576185 1 -0.035672 0 -0.161881 -0.196818 0 3.849727 0 +C C84 1 0.75539666 0.24776192 0.63969476 1 -0.038782 0 -0.169161 -0.182602 0 3.882881 0 +C C85 1 0.92676677 0.17716495 0.66929131 1 0.032419 0 -0.089872 -0.058905 0 3.841574 0 +C C86 1 0.84457146 0.14815311 0.74294330 1 0.024022 0 -0.01153 0.172921 0 3.736253 0 +C C87 1 0.98008368 0.06995906 0.78408394 1 -0.083869 0 -0.248113 -0.413009 0 3.909639 0 +C C88 1 0.77609142 0.23689651 0.77769639 1 -0.061234 0 -0.245715 -0.414458 0 3.897761 0 +C C89 1 0.54594753 0.06286967 0.78115659 1 -0.083656 0 -0.246194 -0.400434 0 3.942774 0 +C C90 1 0.83838419 0.63985133 0.68148199 1 0.737056 0 0.088551 0.138759 0 4.170021 0 +C C91 1 0.96811908 0.59768797 0.63429383 1 -0.034686 0 -0.067213 -0.219481 0 3.992579 0 +C C92 1 0.09305057 0.65212397 0.58666597 1 0.826612 0 0.143616 0.360322 0 3.931361 0 +C C93 1 0.68625023 0.58526099 0.72448463 1 1.654085 0 0.302177 0.632543 0 3.974372 0 +C C94 1 0.18754103 0.58528458 0.53742450 1 0.011176 0 -0.018273 0.047335 0 3.774915 0 +C C95 1 0.02317277 0.58079572 0.50044228 1 -0.042876 0 -0.159554 -0.193838 0 3.845333 0 +C C96 1 0.89982606 0.51606840 0.55171954 1 -0.037051 0 -0.169156 -0.185706 0 3.905693 0 +C C97 1 0.99840912 0.49691870 0.61399277 1 0.016173 0 -0.089799 -0.061522 0 3.837768 0 +C C98 1 0.21091097 0.48212593 0.58512288 1 0.039385 0 -0.012844 0.175716 0 3.741769 0 +C C99 1 0.34064133 0.47273368 0.63652827 1 -0.062946 0 -0.248075 -0.418335 0 3.911485 0 +C C100 1 0.28023647 0.39365141 0.55048003 1 -0.08897 0 -0.245534 -0.40694 0 3.898707 0 +C C101 1 0.35780157 0.61536166 0.49287683 1 -0.067636 0 -0.24401 -0.399759 0 3.939412 0 +C C102 1 0.78758259 0.93128441 0.49994253 1 0.482407 0 0.046573 0.096161 0 3.941687 0 +C C103 1 0.67247281 0.94522446 0.45150646 1 0.002153 0 -0.079849 -0.177203 0 3.927987 0 +C C104 1 0.52677638 0.89095464 0.46280349 1 0.093903 0 0.016956 0.163911 0 4.09569 0 +C C105 1 0.50162440 0.82671572 0.52397243 1 -0.010414 0 -0.075827 -0.162385 0 3.890532 0 +C C106 1 0.62311494 0.81812710 0.56914989 1 0.443658 0 0.038815 0.082896 0 3.965232 0 +C C107 1 0.40317011 0.89697675 0.41693293 1 -0.061902 0 -0.013204 -0.034785 0 4.01467 0 +C C108 1 0.28290163 0.89261008 0.38489519 1 -0.223439 0 -0.037425 -0.132955 0 4.097875 0 +C C109 1 0.14524790 0.87673283 0.35260773 1 0.5139 0 0.080662 0.242326 0 4.111335 0 +C C110 1 0.10170772 0.78951009 0.34423706 1 -0.010969 0 -0.101705 -0.205828 0 3.986486 0 +C C111 1 0.94311426 0.81683463 0.31032395 1 0.075263 0 -0.098551 -0.194816 0 3.983652 0 +C C112 1 0.89532521 0.91975540 0.29925055 1 0.481469 0 0.077105 0.236644 0 4.114852 0 +C C113 1 0.74928561 0.98744326 0.27088552 1 0.150538 0 -0.040701 -0.142703 0 4.127919 0 +C C114 1 0.61690536 0.04657453 0.24823052 1 -0.456664 0 -0.014863 -0.03682 0 4.036105 0 +C C115 1 0.46540774 0.11737724 0.22331197 1 0.091467 0 0.017802 0.163654 0 4.097116 0 +C C116 1 0.30183218 0.08963605 0.21285743 1 0.001153 0 -0.077598 -0.170431 0 3.914986 0 +C C117 1 0.15715635 0.16295403 0.18852211 1 0.476211 0 0.04621 0.094618 0 3.943114 0 +C C118 1 0.32149453 0.28701779 0.18480042 1 0.434185 0 0.041843 0.086076 0 3.959298 0 +C C119 1 0.47330949 0.21942037 0.20877049 1 -0.027218 0 -0.075697 -0.165532 0 3.893459 0 +C C120 1 0.07800234 0.77281607 0.77478536 1 0.476799 0 0.046531 0.094867 0 3.930498 0 +C C121 1 0.18624829 0.76374561 0.82455761 1 -0.080755 0 -0.075131 -0.167243 0 3.904536 0 +C C122 1 0.35102065 0.80384746 0.80981973 1 0.109311 0 0.018965 0.163605 0 4.082259 0 +C C123 1 0.40185670 0.84870350 0.74432821 1 -0.027896 0 -0.075139 -0.162389 0 3.889681 0 +C C124 1 0.28569169 0.85347183 0.69804388 1 0.464982 0 0.042925 0.087261 0 3.961835 0 +C C125 1 0.46474299 0.80397584 0.85777066 1 0.140945 0 -0.012435 -0.03213 0 3.999322 0 +C C126 1 0.57208685 0.81378362 0.89301012 1 -0.34315 0 -0.036504 -0.13413 0 4.100675 0 +C C127 1 0.69126262 0.83479679 0.93089264 1 0.440458 0 0.083346 0.24433 0 4.112781 0 +C C128 1 0.69471992 0.92091354 0.95223525 1 -0.034506 0 -0.103338 -0.213385 0 3.996289 0 +C C129 1 0.85313089 0.90071120 0.98598216 1 0.033018 0 -0.100526 -0.198705 0 3.984497 0 +C C130 1 0.94010255 0.80304847 0.98420740 1 0.445434 0 0.074569 0.233389 0 4.109763 0 +C C131 1 0.10046911 0.74310208 0.00825150 1 -0.196982 0 -0.039829 -0.138632 0 4.125051 0 +C C132 1 0.24254750 0.69064908 0.02852005 1 -0.016193 0 -0.016031 -0.040078 0 4.044713 0 +C C133 1 0.40125433 0.62375795 0.05146623 1 0.075453 0 0.018673 0.165402 0 4.097055 0 +C C134 1 0.55426434 0.65504083 0.06728860 1 -0.01583 0 -0.080448 -0.175719 0 3.923392 0 +C C135 1 0.70481500 0.58381059 0.08964576 1 0.495849 0 0.046145 0.092834 0 3.94431 0 +C C136 1 0.56571088 0.45549254 0.08139310 1 0.510579 0 0.04231 0.089383 0 3.954784 0 +C C137 1 0.40935236 0.52066333 0.05896359 1 -0.037312 0 -0.076254 -0.163547 0 3.892996 0 +C C138 1 0.02811453 0.48618372 0.22912644 1 0.753386 0 0.087761 0.141199 0 4.167324 0 +C C139 1 0.93876610 0.42937772 0.28298689 1 -0.038234 0 -0.067097 -0.219998 0 4.00283 0 +C C140 1 0.81409472 0.36595849 0.27810784 1 0.824292 0 0.142882 0.361122 0 3.935935 0 +C C141 1 0.14423269 0.56031074 0.23798993 1 1.665814 0 0.297892 0.630684 0 3.982767 0 +C C142 1 0.72858451 0.32796398 0.34813779 1 0.026139 0 -0.016957 0.050818 0 3.76146 0 +C C143 1 0.59857048 0.42322744 0.36975903 1 -0.039284 0 -0.162247 -0.200748 0 3.852779 0 +C C144 1 0.73708383 0.48689992 0.37857528 1 -0.062082 0 -0.170223 -0.184205 0 3.907254 0 +C C145 1 0.93062770 0.42477334 0.35637969 1 0.006989 0 -0.090414 -0.055848 0 3.848834 0 +C C146 1 0.90226152 0.31579869 0.38486720 1 0.043393 0 -0.013032 0.174728 0 3.737641 0 +C C147 1 0.06948106 0.23697166 0.36442111 1 -0.014829 0 -0.249411 -0.417605 0 3.909383 0 +C C148 1 0.85689131 0.29314777 0.45956787 1 -0.077985 0 -0.246763 -0.414713 0 3.923206 0 +C C149 1 0.63432020 0.23966692 0.35686430 1 -0.077006 0 -0.244283 -0.39741 0 3.940688 0 +C C150 1 0.86645004 0.25077201 0.04335923 1 0.75007 0 0.086528 0.135309 0 4.168981 0 +C C151 1 0.96015496 0.30384411 0.98874042 1 -0.030665 0 -0.064683 -0.210045 0 3.998108 0 +C C152 1 0.06175048 0.37925855 0.99200780 1 0.81451 0 0.142501 0.356611 0 3.929791 0 +C C153 1 0.75198635 0.17389738 0.03753917 1 1.653799 0 0.29754 0.631152 0 3.976697 0 +C C154 1 0.12370081 0.42702687 0.92131368 1 0.018176 0 -0.017823 0.048782 0 3.769143 0 +C C155 1 0.93410033 0.48677636 0.89710775 1 -0.034442 0 -0.159977 -0.192011 0 3.843494 0 +C C156 1 0.82925189 0.40535339 0.89116352 1 -0.009757 0 -0.173199 -0.18607 0 3.904311 0 +C C157 1 0.96548432 0.30776022 0.91560007 1 0.010295 0 -0.093563 -0.068728 0 3.851785 0 +C C158 1 0.16216324 0.33438979 0.88748670 1 0.017129 0 -0.012811 0.175297 0 3.736457 0 +C C159 1 0.32448402 0.25320059 0.91199807 1 -0.023321 0 -0.24928 -0.422411 0 3.926277 0 +C C160 1 0.19748240 0.35965154 0.81246148 1 -0.055037 0 -0.242731 -0.408576 0 3.911032 0 +C C161 1 0.27494980 0.48791318 0.91209623 1 -0.055729 0 -0.243757 -0.396183 0 3.93599 0 +N N162 1 0.76444457 0.86868391 0.55801666 1 -1.228769 0 -0.316666 -0.226398 0 3.500627 0 +N N163 1 0.16613700 0.26046578 0.17419888 1 -1.225157 0 -0.319553 -0.233761 0 3.514815 0 +N N164 1 0.12564230 0.81738911 0.71230304 1 -1.22018 0 -0.317444 -0.233422 0 3.497885 0 +N N165 1 0.71101949 0.48530872 0.09709910 1 -1.232005 0 -0.320795 -0.229764 0 3.509675 0 +O O166 1 0.08340992 0.95602055 0.57926213 1 -1.134224 0 -0.30422 -0.449855 0 2.405486 0 +O O167 1 0.75653181 0.95139711 0.68224324 1 -1.146242 0 -0.273964 -0.423313 0 2.333134 0 +O O168 1 0.81570593 0.72826378 0.69279675 1 -1.131492 0 -0.304148 -0.454356 0 2.416887 0 +O O169 1 0.12350752 0.73843855 0.58191939 1 -1.141775 0 -0.273372 -0.423762 0 2.339406 0 +O O170 1 0.02036183 0.95756244 0.32468145 1 -1.025954 0 -0.112994 -0.157774 0 2.50744 0 +O O171 1 0.03351098 0.48390241 0.16823093 1 -1.124465 0 -0.305281 -0.452107 0 2.398234 0 +O O172 1 0.77306576 0.34421456 0.22803941 1 -1.14075 0 -0.275815 -0.427806 0 2.325735 0 +O O173 1 0.85343563 0.25945759 0.10350228 1 -1.127709 0 -0.305459 -0.454962 0 2.408734 0 +O O174 1 0.09487656 0.40695014 0.04118646 1 -1.146454 0 -0.274662 -0.425241 0 2.336122 0 +O O175 1 0.84091353 0.76154973 0.95043338 1 -1.035565 0 -0.111816 -0.156321 0 2.5131 0 +F F176 1 0.25710890 0.08327043 0.49177968 1 -0.624323 0 -0.095458 -0.200893 0 1.357962 0 +F F177 1 0.19727696 0.19344550 0.55506091 1 -0.641588 0 -0.084751 -0.205194 0 1.403815 0 +F F178 1 0.39727076 0.05398727 0.58015515 1 -0.622235 0 -0.104242 -0.210815 0 1.29949 0 +F F179 1 0.71939504 0.48446528 0.72826614 1 -0.626486 0 -0.090319 -0.206645 0 1.357544 0 +F F180 1 0.51785181 0.62213139 0.69994774 1 -0.621457 0 -0.101555 -0.211977 0 1.312848 0 +F F181 1 0.65816128 0.60098378 0.78725294 1 -0.624988 0 -0.091568 -0.192366 0 1.34293 0 +F F182 1 0.11519995 0.64639913 0.19299856 1 -0.623175 0 -0.109055 -0.210158 0 1.309265 0 +F F183 1 0.10664066 0.58725343 0.29845282 1 -0.631142 0 -0.096171 -0.210934 0 1.344572 0 +F F184 1 0.33290725 0.52088082 0.22919842 1 -0.624818 0 -0.103689 -0.207845 0 1.294853 0 +F F185 1 0.78713331 0.08939481 0.08387294 1 -0.621998 0 -0.108592 -0.213251 0 1.301333 0 +F F186 1 0.56324530 0.21192561 0.04839473 1 -0.623374 0 -0.101383 -0.204442 0 1.301605 0 +F F187 1 0.78285634 0.14354159 0.97837471 1 -0.62796 0 -0.097517 -0.208232 0 1.330314 0 diff --git a/qmof_database/relaxed_structures/qmof-f13fc03.cif b/qmof_database/relaxed_structures/qmof-f13fc03.cif new file mode 100644 index 0000000000000000000000000000000000000000..416e8869eb3aa5274964377cd065d3248c8531d1 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-f13fc03.cif @@ -0,0 +1,117 @@ +# generated using pymatgen +data_ZnH6C9NO4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.97965842 +_cell_length_b 8.97958909 +_cell_length_c 13.92022422 +_cell_angle_alpha 74.28317811 +_cell_angle_beta 74.28407283 +_cell_angle_gamma 81.49485170 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH6C9NO4 +_chemical_formula_sum 'Zn4 H24 C36 N4 O16' +_cell_volume 1036.71183154 +_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 0.76711268 0.76711142 0.58812422 1 1.290537 0 0.673655 0.821326 0 2.40744 0 +Zn Zn1 1 0.71297120 0.71295017 0.80888620 1 1.283091 0 0.663938 0.821769 0 2.401102 0 +Zn Zn2 1 0.23288853 0.23288434 0.41187600 1 1.290555 0 0.673692 0.821361 0 2.407395 0 +Zn Zn3 1 0.28703696 0.28704149 0.19111287 1 1.283038 0 0.663939 0.82173 0 2.401271 0 +H H4 1 0.19513133 0.74138496 0.81435067 1 0.11585 0 0.10632 0.126095 0 0.995439 0 +H H5 1 0.28292648 0.75682631 0.58168171 1 0.120137 0 0.111272 0.13459 0 0.997899 0 +H H6 1 0.94719167 0.59271022 0.43318534 1 0.141104 0 0.123683 0.100914 0 0.998699 0 +H H7 1 0.93038829 0.56055027 0.26644940 1 0.106314 0 0.10999 0.119775 0 1.038806 0 +H H8 1 0.89774493 0.52773477 0.13938141 1 0.118069 0 0.109948 0.115906 0 1.04871 0 +H H9 1 0.86909130 0.51681473 0.96914542 1 0.101556 0 0.122524 0.090593 0 0.998252 0 +H H10 1 0.74140332 0.19510197 0.81437342 1 0.115978 0 0.106338 0.126052 0 0.995374 0 +H H11 1 0.75681941 0.28293424 0.58170738 1 0.120649 0 0.111288 0.134603 0 0.997915 0 +H H12 1 0.59269747 0.94719014 0.43318595 1 0.141027 0 0.123603 0.100821 0 0.998569 0 +H H13 1 0.56053998 0.93038649 0.26644890 1 0.106368 0 0.109986 0.119806 0 1.038872 0 +H H14 1 0.52773120 0.89775262 0.13937414 1 0.118048 0 0.109938 0.115908 0 1.048907 0 +H H15 1 0.51680937 0.86910947 0.96913403 1 0.101531 0 0.122493 0.090547 0 0.998031 0 +H H16 1 0.25859977 0.80488858 0.18563378 1 0.115785 0 0.106353 0.126122 0 0.995331 0 +H H17 1 0.24316846 0.71706672 0.41830558 1 0.120425 0 0.111252 0.134565 0 0.997879 0 +H H18 1 0.40729673 0.05281875 0.56681767 1 0.141099 0 0.123703 0.10094 0 0.998769 0 +H H19 1 0.43946806 0.06961301 0.73355333 1 0.10622 0 0.110006 0.119773 0 1.0388 0 +H H20 1 0.47227393 0.10226370 0.86062023 1 0.118214 0 0.109994 0.116004 0 1.04872 0 +H H21 1 0.48319316 0.13089657 0.03086444 1 0.101497 0 0.122494 0.090612 0 0.99809 0 +H H22 1 0.80487838 0.25861154 0.18564168 1 0.115634 0 0.106365 0.126127 0 0.995447 0 +H H23 1 0.71706969 0.24318328 0.41830712 1 0.120217 0 0.111234 0.134558 0 0.997944 0 +H H24 1 0.05280546 0.40730474 0.56680756 1 0.141064 0 0.123601 0.100811 0 0.998513 0 +H H25 1 0.06961422 0.43944212 0.73354754 1 0.106347 0 0.11002 0.119854 0 1.038859 0 +H H26 1 0.10223968 0.47226220 0.86062762 1 0.11827 0 0.109941 0.115917 0 1.048814 0 +H H27 1 0.13088259 0.48317274 0.03086882 1 0.101517 0 0.122491 0.090569 0 0.998169 0 +C C28 1 0.43866831 0.75218661 0.72527603 1 1.568213 0 0.205986 0.617039 0 4.194895 0 +C C29 1 0.26954290 0.74766514 0.73736701 1 -0.067941 0 -0.085437 -0.183491 0 3.909485 0 +C C30 1 0.20934085 0.74682671 0.65922879 1 -0.059926 0 -0.079184 -0.168906 0 3.87969 0 +C C31 1 0.04079687 0.73595896 0.67275688 1 1.557603 0 0.2086 0.616514 0 4.185412 0 +C C32 1 0.86259580 0.66509813 0.39383620 1 0.473813 0 0.059122 0.113874 0 3.900938 0 +C C33 1 0.85094114 0.64672206 0.30034144 1 -0.012922 0 -0.078162 -0.165246 0 3.910148 0 +C C34 1 0.81338101 0.60897225 0.10443241 1 -0.028892 0 -0.074386 -0.167335 0 3.918114 0 +C C35 1 0.79790194 0.60087508 0.00951636 1 0.494676 0 0.059334 0.112476 0 3.914495 0 +C C36 1 0.75221100 0.43864119 0.72530371 1 1.568294 0 0.205874 0.616998 0 4.194897 0 +C C37 1 0.74768362 0.26951724 0.73739248 1 -0.068397 0 -0.085384 -0.18338 0 3.909612 0 +C C38 1 0.74682806 0.20932907 0.65924566 1 -0.060175 0 -0.079191 -0.16889 0 3.879735 0 +C C39 1 0.73594787 0.04079018 0.67277483 1 1.557212 0 0.208481 0.616531 0 4.186011 0 +C C40 1 0.66508955 0.86258660 0.39383299 1 0.473441 0 0.059191 0.113973 0 3.901047 0 +C C41 1 0.64672053 0.85095038 0.30034082 1 -0.012603 0 -0.078183 -0.165389 0 3.910747 0 +C C42 1 0.60895695 0.81339282 0.10444787 1 -0.028165 0 -0.074321 -0.167228 0 3.918508 0 +C C43 1 0.60088959 0.79789519 0.00952224 1 0.494627 0 0.059283 0.112401 0 3.9141 0 +C C44 1 0.73914970 0.73915913 0.25169499 1 0.005935 0 0.017926 0.108243 0 3.953623 0 +C C45 1 0.72051451 0.72053852 0.15329491 1 -0.024309 0 0.020229 0.118212 0 3.936899 0 +C C46 1 0.24779174 0.56134219 0.27470895 1 1.568397 0 0.205918 0.617025 0 4.195332 0 +C C47 1 0.25232500 0.73047020 0.26261868 1 -0.068076 0 -0.085411 -0.183469 0 3.909686 0 +C C48 1 0.25316826 0.79066689 0.34075959 1 -0.05978 0 -0.079197 -0.168867 0 3.879766 0 +C C49 1 0.26404697 0.95920784 0.32723680 1 1.557426 0 0.208519 0.616341 0 4.185697 0 +C C50 1 0.33491898 0.13741112 0.60616007 1 0.473465 0 0.05909 0.11384 0 3.901017 0 +C C51 1 0.35328563 0.14906002 0.69965501 1 -0.012408 0 -0.078176 -0.165213 0 3.909974 0 +C C52 1 0.39103734 0.18662185 0.89555486 1 -0.02906 0 -0.074379 -0.167343 0 3.918142 0 +C C53 1 0.39912320 0.20210852 0.99047792 1 0.495137 0 0.059341 0.112344 0 3.914102 0 +C C54 1 0.56133950 0.24780597 0.27470857 1 1.568432 0 0.20601 0.61723 0 4.195071 0 +C C55 1 0.73045684 0.25233965 0.26261913 1 -0.067295 0 -0.085527 -0.183645 0 3.909542 0 +C C56 1 0.79066307 0.25318400 0.34076589 1 -0.060412 0 -0.079074 -0.168738 0 3.879285 0 +C C57 1 0.95920736 0.26404865 0.32723175 1 1.557412 0 0.208528 0.616451 0 4.186127 0 +C C58 1 0.13740992 0.33489932 0.60616596 1 0.473373 0 0.05926 0.114089 0 3.90073 0 +C C59 1 0.14905202 0.35328137 0.69965957 1 -0.012276 0 -0.078308 -0.165508 0 3.910799 0 +C C60 1 0.18660758 0.39102602 0.89556719 1 -0.029133 0 -0.074246 -0.167229 0 3.918375 0 +C C61 1 0.20209895 0.39911013 0.99048839 1 0.494855 0 0.059266 0.112397 0 3.914472 0 +C C62 1 0.26083559 0.26085898 0.74830426 1 0.005816 0 0.017943 0.108122 0 3.953484 0 +C C63 1 0.27947875 0.27948776 0.84670694 1 -0.024042 0 0.020207 0.118339 0 3.936751 0 +N N64 1 0.77043634 0.77044221 0.44052658 1 -1.255535 0 -0.321507 -0.202722 0 3.51594 0 +N N65 1 0.69609761 0.69608939 0.96124687 1 -1.252499 0 -0.319413 -0.198849 0 3.512978 0 +N N66 1 0.22956502 0.22955824 0.55947148 1 -1.255367 0 -0.321548 -0.202787 0 3.515833 0 +N N67 1 0.30390823 0.30390819 0.03875310 1 -1.253058 0 -0.319423 -0.198819 0 3.513081 0 +O O68 1 0.52635531 0.77392581 0.63483131 1 -1.177317 0 -0.315397 -0.556304 0 2.338498 0 +O O69 1 0.48181758 0.73230787 0.80848021 1 -1.156365 0 -0.321924 -0.546619 0 2.271677 0 +O O70 1 0.95484424 0.70919806 0.76439017 1 -1.174474 0 -0.323287 -0.571858 0 2.326102 0 +O O71 1 0.99659168 0.75184656 0.59077357 1 -1.143379 0 -0.306405 -0.52193 0 2.293163 0 +O O72 1 0.77391756 0.52633740 0.63485793 1 -1.177309 0 -0.315393 -0.556338 0 2.338359 0 +O O73 1 0.73238237 0.48178382 0.80850464 1 -1.15641 0 -0.321893 -0.546688 0 2.271466 0 +O O74 1 0.70916909 0.95483483 0.76440784 1 -1.174548 0 -0.323157 -0.571842 0 2.326336 0 +O O75 1 0.75185862 0.99659511 0.59078814 1 -1.142898 0 -0.306391 -0.521963 0 2.29338 0 +O O76 1 0.22607026 0.47365441 0.36515499 1 -1.177354 0 -0.315364 -0.556286 0 2.338648 0 +O O77 1 0.26764726 0.51820514 0.19150167 1 -1.156498 0 -0.321926 -0.546702 0 2.27168 0 +O O78 1 0.29080846 0.04516954 0.23560473 1 -1.174543 0 -0.323173 -0.571747 0 2.326239 0 +O O79 1 0.24815330 0.00339863 0.40922660 1 -1.143358 0 -0.306443 -0.52189 0 2.293162 0 +O O80 1 0.47364687 0.22608115 0.36515269 1 -1.17736 0 -0.315371 -0.556375 0 2.338474 0 +O O81 1 0.51819471 0.26765569 0.19150307 1 -1.156573 0 -0.321978 -0.54673 0 2.271593 0 +O O82 1 0.04515892 0.29080747 0.23559678 1 -1.174539 0 -0.323193 -0.571792 0 2.326195 0 +O O83 1 0.00340551 0.24815368 0.40921652 1 -1.143074 0 -0.306417 -0.521963 0 2.293547 0 diff --git a/qmof_database/relaxed_structures/qmof-f1c984a.cif b/qmof_database/relaxed_structures/qmof-f1c984a.cif new file mode 100644 index 0000000000000000000000000000000000000000..fbc328f63289dcbf8411bfdd83d8c876185f0992 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-f1c984a.cif @@ -0,0 +1,93 @@ +# generated using pymatgen +data_CuH6C6(N2O)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.76019933 +_cell_length_b 9.42608204 +_cell_length_c 11.88302025 +_cell_angle_alpha 90.00011679 +_cell_angle_beta 89.99990621 +_cell_angle_gamma 103.25744254 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH6C6(N2O)4 +_chemical_formula_sum 'Cu2 H12 C12 N16 O8' +_cell_volume 518.98163667 +_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 0.00000038 0.50000091 0.49999955 1 0.856562 0.679373 1.763002 0.509 0.823636 0.76796 2.159115 0.62 0.916086 0.829703 2.08588 0.701 0.761064 0.764826 0.725605 2.212104 0.569 +Cu Cu1 1 0.99999667 0.99999957 0.99999962 1 0.856534 0.679376 1.763014 0.509 0.823612 0.767947 2.159124 0.62 0.916062 0.829692 2.085868 0.701 0.761056 0.764816 0.725609 2.212128 0.569 +H H2 1 0.84296904 0.22780651 0.67360727 1 0.149734 -0.000281 0.97812 0.0 0.155192 -0.00015 1.04026 0.0 0.159699 -0.000125 1.034698 0.0 0.149454 0.151475 -0.00016 1.044306 0.0 +H H3 1 0.15702882 0.27219253 0.17360586 1 0.14983 -0.00029 0.978059 0.0 0.155186 -0.00015 1.040294 0.0 0.159749 -0.000125 1.034654 0.0 0.149441 0.15142 -0.000161 1.044404 0.0 +H H4 1 0.15703593 0.77219741 0.32639318 1 0.149818 -0.000282 0.978083 0.0 0.155252 -0.00015 1.04023 0.0 0.159758 -0.000125 1.034662 0.0 0.149439 0.151548 -0.000161 1.044255 0.0 +H H5 1 0.84296635 0.72780377 0.82639375 1 0.149821 -0.000283 0.978063 0.0 0.155241 -0.00015 1.040238 0.0 0.159754 -0.000125 1.034666 0.0 0.149439 0.151498 -0.00016 1.044316 0.0 +H H6 1 0.50083158 0.95297759 0.69163285 1 0.129308 -0.000667 0.90449 -0.001 0.141163 -0.000133 0.96203 0.0 0.143031 -0.000109 0.960399 0.0 0.125876 0.139741 -0.00014 0.962638 0.0 +H H7 1 0.49916330 0.54702003 0.19163422 1 0.129331 -0.000667 0.904493 -0.001 0.141183 -0.000133 0.962024 0.0 0.143052 -0.000109 0.960395 0.0 0.125873 0.139756 -0.00014 0.962639 0.0 +H H8 1 0.49917869 0.04702414 0.30836760 1 0.129231 -0.000651 0.904523 -0.001 0.14108 -0.000133 0.962108 0.0 0.142946 -0.000109 0.960482 0.0 0.125872 0.139683 -0.00014 0.962688 0.0 +H H9 1 0.50082716 0.45297519 0.80836708 1 0.12931 -0.000658 0.90448 -0.001 0.14117 -0.000133 0.96202 0.0 0.143038 -0.000109 0.960392 0.0 0.125887 0.139755 -0.00014 0.962623 0.0 +H H10 1 0.16094083 0.92435441 0.62214388 1 0.134258 -0.000269 0.922604 0.0 0.138118 -1.3e-05 0.996958 0.0 0.14079 -6.6e-05 0.993828 0.0 0.127495 0.136171 4.6e-05 0.998638 0.0 +H H11 1 0.83905577 0.57564633 0.12214506 1 0.134295 -0.000277 0.922583 0.0 0.138155 -1.4e-05 0.996932 0.0 0.140826 -6.6e-05 0.993803 0.0 0.127507 0.136206 4.6e-05 0.998612 0.0 +H H12 1 0.83906943 0.07564732 0.37785658 1 0.134234 -0.000255 0.922605 0.0 0.1381 -1.3e-05 0.996956 0.0 0.140771 -6.6e-05 0.993829 0.0 0.127503 0.136152 4.6e-05 0.998639 0.0 +H H13 1 0.16093620 0.42435216 0.87785456 1 0.134262 -0.000258 0.922622 0.0 0.138136 -1.4e-05 0.99696 0.0 0.140808 -6.6e-05 0.993832 0.0 0.127509 0.136189 4.6e-05 0.998642 0.0 +C C14 1 0.67599012 0.23085985 0.61113668 1 0.166218 -0.004888 3.572452 -0.002 0.09084 -0.000975 3.832702 0.001 0.117339 -0.00255 3.846122 -0.001 0.182539 0.08118 0.000296 3.826339 0.002 +C C15 1 0.32400583 0.26913906 0.11113684 1 0.166076 -0.004823 3.57241 -0.002 0.090817 -0.000979 3.83263 0.001 0.117263 -0.002544 3.846011 -0.001 0.18252 0.081191 0.000295 3.8263 0.002 +C C16 1 0.32401485 0.76914407 0.38886378 1 0.166017 -0.004893 3.57273 -0.002 0.090684 -0.000974 3.832874 0.001 0.117179 -0.002549 3.846288 -0.001 0.18252 0.081022 0.000296 3.826495 0.002 +C C17 1 0.67598463 0.73085616 0.88886362 1 0.166124 -0.004847 3.572564 -0.002 0.090832 -0.000978 3.832765 0.001 0.117321 -0.002544 3.846183 -0.001 0.182603 0.081188 0.000296 3.826417 0.002 +C C18 1 0.32189588 0.00312019 0.67038754 1 -0.167114 0.011084 3.580858 0.012 -0.237557 0.006667 3.820914 0.007 -0.228244 0.004639 3.830391 0.005 -0.045651 -0.236391 0.008275 3.817335 0.009 +C C19 1 0.67810199 0.49687884 0.17038868 1 -0.167184 0.011098 3.580859 0.012 -0.237603 0.006669 3.820917 0.007 -0.228306 0.004638 3.830388 0.005 -0.045649 -0.236434 0.008275 3.817343 0.009 +C C20 1 0.67811229 0.99688154 0.32961291 1 -0.166963 0.011052 3.580718 0.012 -0.23746 0.006669 3.820833 0.007 -0.228152 0.004638 3.83031 0.005 -0.045674 -0.236313 0.008276 3.817246 0.009 +C C21 1 0.32189108 0.50311746 0.82961094 1 -0.167126 0.01106 3.580851 0.012 -0.237585 0.00667 3.820915 0.007 -0.228278 0.004638 3.830393 0.005 -0.045683 -0.236426 0.008276 3.817341 0.009 +C C22 1 0.17994422 0.04442868 0.77846621 1 0.663075 -0.009098 3.875874 -0.009 0.621705 -0.002841 4.188439 -0.004 0.65722 -0.003278 4.182475 -0.003 0.205285 0.597849 -0.002211 4.1905 -0.004 +C C23 1 0.82005852 0.45557277 0.27846718 1 0.663124 -0.009091 3.875807 -0.009 0.621744 -0.002841 4.188369 -0.004 0.65726 -0.003276 4.182406 -0.003 0.205282 0.597889 -0.002211 4.190429 -0.004 +C C24 1 0.82006344 0.95557197 0.22153341 1 0.662984 -0.009088 3.875881 -0.009 0.621613 -0.002843 4.188453 -0.004 0.657126 -0.003276 4.182493 -0.003 0.205215 0.597759 -0.002211 4.190514 -0.004 +C C25 1 0.17993965 0.54443007 0.72153159 1 0.662987 -0.009066 3.875935 -0.009 0.621617 -0.002842 4.188504 -0.004 0.65713 -0.003276 4.182546 -0.003 0.205231 0.597763 -0.002211 4.190569 -0.004 +N N26 1 0.68071384 0.32846031 0.53006814 1 -0.256482 0.058702 3.25967 0.076 -0.221292 0.045137 3.600186 0.062 -0.24972 0.037572 3.612508 0.055 -0.246744 -0.203706 0.049381 3.591502 0.065 +N N27 1 0.31928655 0.17153841 0.03006646 1 -0.256443 0.058654 3.259626 0.076 -0.221255 0.045142 3.600091 0.062 -0.249684 0.037569 3.612425 0.055 -0.246703 -0.203674 0.049381 3.591405 0.065 +N N28 1 0.31928853 0.67154253 0.46993316 1 -0.256467 0.058691 3.259834 0.076 -0.221268 0.045143 3.600296 0.062 -0.2497 0.03757 3.612627 0.055 -0.246715 -0.203681 0.049382 3.591608 0.065 +N N29 1 0.68070702 0.82845898 0.96993147 1 -0.256433 0.058655 3.259728 0.076 -0.221318 0.045143 3.600281 0.062 -0.249748 0.037569 3.612603 0.055 -0.246746 -0.203739 0.049381 3.5916 0.065 +N N30 1 0.43395912 0.28555465 0.46906771 1 -0.021803 -0.001594 2.919832 0.0 -0.026927 -8.8e-05 3.243091 0.001 -0.022626 -0.001157 3.249657 0.0 -0.06245 -0.029805 0.000855 3.237265 0.002 +N N31 1 0.56604044 0.21444613 0.96906675 1 -0.021823 -0.001524 2.919888 0.0 -0.026939 -9.6e-05 3.243151 0.001 -0.022636 -0.001148 3.249717 0.0 -0.062471 -0.029816 0.000855 3.237326 0.002 +N N32 1 0.56604274 0.71444709 0.53093359 1 -0.021781 -0.001582 2.91987 0.0 -0.026913 -9.2e-05 3.243135 0.001 -0.022612 -0.001154 3.249705 0.0 -0.062417 -0.029791 0.000854 3.237307 0.002 +N N33 1 0.43395153 0.78555236 0.03093118 1 -0.021825 -0.001535 2.919931 0.0 -0.026925 -9.7e-05 3.243206 0.001 -0.022624 -0.001149 3.249774 0.0 -0.06242 -0.029802 0.000854 3.237377 0.002 +N N34 1 0.28036121 0.16545655 0.51048895 1 -0.100018 0.004054 2.845453 0.006 -0.115651 0.003053 3.138228 0.004 -0.104389 0.001874 3.152667 0.003 -0.061741 -0.115817 0.004205 3.132821 0.005 +N N35 1 0.71963924 0.33454213 0.01048811 1 -0.099988 0.004035 2.845394 0.006 -0.115621 0.003051 3.138201 0.004 -0.104373 0.001874 3.152634 0.003 -0.061708 -0.115789 0.004205 3.132796 0.005 +N N36 1 0.71964275 0.83454519 0.48951319 1 -0.099943 0.004062 2.845387 0.006 -0.115602 0.003052 3.138173 0.004 -0.104347 0.001872 3.152605 0.003 -0.061751 -0.115765 0.004205 3.132765 0.005 +N N37 1 0.28035433 0.66545527 0.98951067 1 -0.099959 0.004041 2.845487 0.006 -0.115589 0.003053 3.138278 0.004 -0.104333 0.00187 3.152709 0.003 -0.061748 -0.115759 0.004205 3.13287 0.005 +N N38 1 0.43041651 0.12913916 0.59931477 1 0.055512 0.002792 3.552036 0.003 0.173522 0.001827 3.739697 0.002 0.130526 0.00143 3.801399 0.002 -0.116595 0.179658 0.002165 3.726318 0.003 +N N39 1 0.56958417 0.37086081 0.09931493 1 0.055556 0.002772 3.552027 0.003 0.173503 0.001834 3.739723 0.002 0.130548 0.001425 3.801389 0.002 -0.116604 0.179642 0.002165 3.726333 0.003 +N N40 1 0.56958956 0.87086258 0.40068653 1 0.055503 0.00279 3.552122 0.003 0.17356 0.001824 3.739682 0.002 0.130589 0.001432 3.80135 0.002 -0.11655 0.17968 0.002165 3.72634 0.003 +N N41 1 0.43041099 0.62913549 0.90068553 1 0.055505 0.002787 3.552106 0.003 0.173482 0.00183 3.739782 0.002 0.130508 0.001429 3.801455 0.002 -0.116616 0.179623 0.002165 3.726392 0.003 +O O42 1 0.18417528 0.95459875 0.85963486 1 -0.583417 0.100572 2.080019 0.139 -0.561149 0.06429 2.372649 0.097 -0.607105 0.04881 2.369788 0.08 -0.322516 -0.53061 0.074126 2.375433 0.106 +O O43 1 0.81581750 0.54540033 0.35963686 1 -0.583427 0.100565 2.080025 0.139 -0.561187 0.064286 2.372687 0.097 -0.607141 0.048808 2.369824 0.08 -0.322526 -0.530642 0.074125 2.375472 0.106 +O O44 1 0.81582089 0.04539973 0.14036307 1 -0.58334 0.100579 2.079947 0.139 -0.561093 0.064292 2.372575 0.097 -0.607052 0.048812 2.36972 0.08 -0.322479 -0.530555 0.074129 2.375358 0.106 +O O45 1 0.18418227 0.45460142 0.64036192 1 -0.583383 0.100575 2.07995 0.139 -0.561133 0.064292 2.372588 0.097 -0.60709 0.048812 2.369732 0.08 -0.322515 -0.530588 0.074129 2.375374 0.106 +O O46 1 0.07157052 0.15249690 0.78024955 1 -0.597576 -0.000123 1.968627 0.002 -0.569803 -0.000749 2.212808 0.001 -0.594584 -0.001894 2.204676 0.0 -0.315507 -0.552183 0.000358 2.217294 0.002 +O O47 1 0.92843742 0.34750672 0.28024943 1 -0.597642 -0.000123 1.968598 0.002 -0.569807 -0.000751 2.212749 0.001 -0.594605 -0.001892 2.204618 0.0 -0.3155 -0.552172 0.000358 2.217233 0.002 +O O48 1 0.92843395 0.84750593 0.21975007 1 -0.597539 -0.000123 1.968691 0.002 -0.569733 -0.00075 2.212849 0.001 -0.594512 -0.001894 2.204718 0.0 -0.315471 -0.552118 0.000357 2.217332 0.002 +O O49 1 0.07157074 0.65249501 0.71974934 1 -0.597536 -0.000132 1.968747 0.002 -0.569733 -0.000749 2.212905 0.001 -0.594515 -0.001895 2.204778 0.0 -0.31546 -0.552104 0.000357 2.217389 0.002 diff --git a/qmof_database/relaxed_structures/qmof-f27819b.cif b/qmof_database/relaxed_structures/qmof-f27819b.cif new file mode 100644 index 0000000000000000000000000000000000000000..5b01d8ff35b026b1c21797a96d3deefaf278eec1 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-f27819b.cif @@ -0,0 +1,147 @@ +# generated using pymatgen +data_ZnH22C29NO4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.75710667 +_cell_length_b 14.12731028 +_cell_length_c 15.08656437 +_cell_angle_alpha 88.29054902 +_cell_angle_beta 88.17435163 +_cell_angle_gamma 90.78529567 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH22C29NO4 +_chemical_formula_sum 'Zn2 H44 C58 N2 O8' +_cell_volume 2290.25976929 +_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 0.51201241 0.60459737 0.49220610 1 1.306452 0 0.670264 0.836668 0 2.37745 0 +Zn Zn1 1 0.51183272 0.40159629 0.50047097 1 1.29144 0 0.673533 0.837251 0 2.377567 0 +H H2 1 0.92183463 0.57044220 0.37564178 1 -0.01591 0 0.085967 0.077921 0 1.010364 0 +H H3 1 0.88527593 0.40967460 0.62192405 1 0.002582 0 0.087165 0.084531 0 0.977907 0 +H H4 1 0.57007816 0.36786880 0.78645093 1 0.105449 0 0.102797 0.105726 0 1.001186 0 +H H5 1 0.34744757 0.61592375 0.76296696 1 0.061889 0 0.100432 0.100967 0 1.006761 0 +H H6 1 0.66209421 0.06482363 0.41761656 1 0.0971 0 0.112172 0.123101 0 1.006502 0 +H H7 1 0.56041546 0.95421346 0.36790298 1 0.065488 0 0.111358 0.120105 0 1.013343 0 +H H8 1 0.37198557 0.25429034 0.59100360 1 0.135773 0 0.130915 0.109152 0 0.976861 0 +H H9 1 0.44334077 0.74080795 0.61810760 1 0.140951 0 0.125914 0.109171 0 0.995363 0 +H H10 1 0.34900374 0.07817557 0.60349667 1 0.073665 0 0.113745 0.121666 0 0.988963 0 +H H11 1 0.43137827 0.91500266 0.64071283 1 0.084276 0 0.112467 0.119336 0 0.991978 0 +H H12 1 0.91473134 0.44552874 0.37482644 1 0.050404 0 0.085913 0.086193 0 1.020582 0 +H H13 1 0.88892630 0.35089421 0.52043616 1 0.043418 0 0.083754 0.081233 0 1.023916 0 +H H14 1 0.13147461 0.44184221 0.38223318 1 0.009939 0 0.086398 0.081257 0 0.990501 0 +H H15 1 0.10673797 0.34433599 0.52260971 1 0.04875 0 0.082837 0.076813 0 0.998014 0 +H H16 1 0.13809493 0.56671035 0.38542694 1 0.045495 0 0.089582 0.089861 0 0.986429 0 +H H17 1 0.10219946 0.39777040 0.62654402 1 0.015047 0 0.085512 0.080973 0 0.987962 0 +H H18 1 0.91329770 0.65433973 0.51981835 1 0.029678 0 0.084572 0.080436 0 1.000129 0 +H H19 1 0.89126225 0.59069583 0.62113977 1 0.017379 0 0.087445 0.084914 0 0.983192 0 +H H20 1 0.12877819 0.64677266 0.53573790 1 0.029938 0 0.085862 0.085652 0 1.001308 0 +H H21 1 0.10678497 0.57656705 0.63387218 1 0.016137 0 0.084555 0.077589 0 0.986062 0 +H H22 1 0.60821442 0.58732935 0.20130368 1 0.081556 0 0.101456 0.110923 0 1.041666 0 +H H23 1 0.28608751 0.40857514 0.24524455 1 0.065157 0 0.101628 0.104814 0 1.018773 0 +H H24 1 0.53166592 0.36334256 0.95138062 1 0.040772 0 0.099586 0.100415 0 0.995541 0 +H H25 1 0.30334162 0.60963026 0.92676253 1 0.065644 0 0.096986 0.092849 0 1.002263 0 +H H26 1 0.84940964 0.19301978 0.44003946 1 0.044424 0 0.101285 0.098096 0 0.998695 0 +H H27 1 0.99111289 0.25182001 0.31652432 1 0.028463 0 0.101001 0.095728 0 0.99582 0 +H H28 1 0.90557528 0.33562857 0.18506009 1 0.072719 0 0.096916 0.093903 0 1.026759 0 +H H29 1 0.67647794 0.36224222 0.17881759 1 0.05916 0 0.097649 0.092731 0 1.017034 0 +H H30 1 0.53600260 0.30480293 0.30249346 1 0.086969 0 0.102486 0.109848 0 1.031317 0 +H H31 1 0.74975356 0.70051983 0.40472871 1 0.104998 0 0.104022 0.108395 0 1.038658 0 +H H32 1 0.87329906 0.67060877 0.26652188 1 0.084782 0 0.101398 0.096776 0 1.005883 0 +H H33 1 0.80080263 0.73050854 0.12024091 1 0.084807 0 0.097817 0.094115 0 1.024121 0 +H H34 1 0.60272255 0.81819381 0.11238451 1 0.04923 0 0.099012 0.094974 0 1.003227 0 +H H35 1 0.48129343 0.85140830 0.25068874 1 0.031133 0 0.100063 0.097323 0 0.998652 0 +H H36 1 0.75822222 0.49528367 0.07600643 1 0.070645 0 0.098672 0.098199 0 1.012711 0 +H H37 1 0.93116475 0.56741952 0.98354819 1 0.049718 0 0.096481 0.092165 0 1.022427 0 +H H38 1 0.89035258 0.70229051 0.87809639 1 0.014603 0 0.098469 0.093763 0 0.998628 0 +H H39 1 0.67564047 0.76517991 0.86849816 1 0.045994 0 0.098867 0.09265 0 0.996283 0 +H H40 1 0.50375717 0.69340457 0.96213058 1 0.038176 0 0.097894 0.094778 0 1.013252 0 +H H41 1 0.15265288 0.49595555 0.98938430 1 0.052268 0 0.096427 0.093376 0 1.031244 0 +H H42 1 0.97542340 0.39820375 0.94169520 1 0.069366 0 0.100473 0.097338 0 0.999561 0 +H H43 1 0.94551550 0.23263612 0.00072658 1 0.070108 0 0.100282 0.095429 0 0.995983 0 +H H44 1 0.09493870 0.16598892 0.10833220 1 0.050509 0 0.099632 0.094433 0 0.995826 0 +H H45 1 0.27281889 0.26405580 0.15550235 1 0.039536 0 0.099144 0.098825 0 1.004051 0 +C C46 1 0.47225499 0.49968003 0.32974514 1 1.578221 0 0.215383 0.594263 0 4.167087 0 +C C47 1 0.08127602 0.58294155 0.56381670 1 -0.035658 0 -0.163485 -0.172344 0 3.875037 0 +C C48 1 0.51835201 0.54400645 0.08278398 1 -0.013728 0 -0.007219 0.021978 0 3.985523 0 +C C49 1 0.33141405 0.44477325 0.10736280 1 -0.012987 0 -0.008928 0.020693 0 3.986723 0 +C C50 1 0.53143498 0.54757955 0.17440487 1 -0.024754 0 -0.086536 -0.149985 0 3.967121 0 +C C51 1 0.35015603 0.44686391 0.19904945 1 -0.059193 0 -0.085768 -0.148698 0 3.956114 0 +C C52 1 0.44855589 0.49864358 0.23265411 1 -0.001804 0 -0.017365 -0.01516 0 4.005063 0 +C C53 1 0.41675012 0.49358226 0.04842469 1 -0.031744 0 -0.001584 -0.021819 0 3.916455 0 +C C54 1 0.48889124 0.41746603 0.90971453 1 -0.032377 0 -0.092039 -0.135205 0 3.991919 0 +C C55 1 0.36113322 0.55591086 0.89605003 1 -0.086576 0 -0.095132 -0.144693 0 4.025301 0 +C C56 1 0.51161175 0.42021602 0.81832251 1 -0.034432 0 -0.08393 -0.084456 0 3.980729 0 +C C57 1 0.38584959 0.56001463 0.80483132 1 -0.057851 0 -0.088025 -0.092887 0 3.992706 0 +C C58 1 0.46394362 0.49352213 0.76564249 1 -0.022431 0 -0.018471 -0.025171 0 3.961791 0 +C C59 1 0.41610841 0.48675973 0.95002206 1 0.019832 0 -0.007555 0.078487 0 4.016024 0 +C C60 1 0.59426971 0.10355144 0.45677997 1 -0.033805 0 -0.078588 -0.219662 0 3.910609 0 +C C61 1 0.53413497 0.90993285 0.42588766 1 -0.076867 0 -0.078451 -0.216683 0 3.912931 0 +C C62 1 0.74918185 0.50632254 0.49617434 1 1.556706 0 0.223689 0.593996 0 4.089354 0 +C C63 1 0.59685115 0.20222912 0.44845645 1 0.477767 0 0.141055 0.240785 0 3.936095 0 +C C64 1 0.54669185 0.81204551 0.41937030 1 0.552194 0 0.139124 0.236472 0 3.940366 0 +C C65 1 0.43332099 0.20851387 0.55303447 1 0.504909 0 0.059472 0.110534 0 3.916984 0 +C C66 1 0.46935274 0.79175859 0.56466235 1 0.488556 0 0.056769 0.106277 0 3.912543 0 +C C67 1 0.42234097 0.11030565 0.56059624 1 -0.013596 0 -0.081856 -0.184553 0 3.953211 0 +C C68 1 0.46120428 0.88884860 0.57633042 1 -0.053129 0 -0.083334 -0.185952 0 3.957705 0 +C C69 1 0.50363702 0.05520044 0.50987781 1 -0.01975 0 0.013381 0.11583 0 3.994259 0 +C C70 1 0.49669765 0.95091108 0.50535703 1 0.014584 0 0.012055 0.112905 0 3.998167 0 +C C71 1 0.49909199 0.50146231 0.66880859 1 1.580284 0 0.209784 0.590348 0 4.182068 0 +C C72 1 0.27267360 0.49620878 0.51532743 1 1.507262 0 0.218959 0.591134 0 4.102359 0 +C C73 1 0.95055573 0.50567247 0.41128663 1 -0.011605 0 -0.159797 -0.168491 0 3.84528 0 +C C74 1 0.92804289 0.41135898 0.55462429 1 -0.003862 0 -0.163981 -0.172836 0 3.859533 0 +C C75 1 0.09365427 0.50320107 0.41689206 1 -0.043894 0 -0.158326 -0.165627 0 3.849089 0 +C C76 1 0.07165138 0.40602042 0.55788215 1 -0.07286 0 -0.166167 -0.173425 0 3.893508 0 +C C77 1 0.93866184 0.58888288 0.55555241 1 -0.013945 0 -0.165301 -0.174028 0 3.890388 0 +C C78 1 0.88977312 0.50335634 0.50567464 1 0.026911 0 -0.01711 0.025561 0 3.798856 0 +C C79 1 0.13123687 0.49618988 0.51503389 1 0.101556 0 -0.019409 0.022262 0 3.810364 0 +C C80 1 0.68330947 0.24560096 0.37949365 1 -0.012158 0 -0.009147 0.032214 0 3.993036 0 +C C81 1 0.81169512 0.22990037 0.38248833 1 -0.074313 0 -0.088798 -0.126096 0 3.993819 0 +C C82 1 0.89117504 0.26305057 0.31317926 1 -0.021919 0 -0.091939 -0.083455 0 4.03694 0 +C C83 1 0.84325793 0.31085378 0.23959551 1 -0.038341 0 -0.090578 -0.084815 0 4.015143 0 +C C84 1 0.71540422 0.32551660 0.23599317 1 -0.014035 0 -0.091718 -0.076176 0 4.008756 0 +C C85 1 0.63558378 0.29300941 0.30538221 1 -0.027188 0 -0.087355 -0.109307 0 3.948022 0 +C C86 1 0.60866771 0.77924097 0.33690505 1 0.061517 0 -0.008634 0.033153 0 3.988175 0 +C C87 1 0.71851429 0.72718860 0.34074995 1 -0.004216 0 -0.082643 -0.101401 0 3.940153 0 +C C88 1 0.78735107 0.71044720 0.26296872 1 -0.116507 0 -0.090328 -0.082163 0 4.010208 0 +C C89 1 0.74714304 0.74420657 0.18090947 1 -0.041935 0 -0.089929 -0.082283 0 4.015383 0 +C C90 1 0.63601122 0.79395040 0.17657648 1 0.015263 0 -0.093774 -0.083229 0 4.035434 0 +C C91 1 0.56776931 0.81212823 0.25413772 1 -0.140298 0 -0.089895 -0.125064 0 3.984859 0 +C C92 1 0.61860688 0.58847141 0.02462124 1 0.021527 0 -0.005169 0.077183 0 3.993265 0 +C C93 1 0.74021161 0.55446021 0.03022162 1 -0.100575 0 -0.091183 -0.135202 0 3.980634 0 +C C94 1 0.83749967 0.59512033 0.97810455 1 -0.003236 0 -0.09886 -0.091779 0 4.052956 0 +C C95 1 0.81473982 0.67086593 0.91948811 1 -0.001814 0 -0.098838 -0.099147 0 4.047295 0 +C C96 1 0.69429198 0.70598140 0.91402252 1 -0.080036 0 -0.094891 -0.081606 0 4.039899 0 +C C97 1 0.59725168 0.66526105 0.96625898 1 -0.036516 0 -0.089136 -0.124773 0 3.980771 0 +C C98 1 0.22580709 0.38714796 0.07586353 1 -0.010019 0 -0.008381 0.076639 0 3.995781 0 +C C99 1 0.14082677 0.42345448 0.01518766 1 -0.020538 0 -0.092274 -0.132611 0 3.984454 0 +C C100 1 0.04079255 0.36838489 0.98843748 1 -0.090684 0 -0.09581 -0.085653 0 4.040045 0 +C C101 1 0.02373083 0.27557228 0.02161597 1 -0.059574 0 -0.097935 -0.097863 0 4.047964 0 +C C102 1 0.10737521 0.23841922 0.08206693 1 -0.083685 0 -0.096896 -0.087416 0 4.057537 0 +C C103 1 0.20704953 0.29370416 0.10896448 1 -0.014786 0 -0.094294 -0.138731 0 3.982363 0 +N N104 1 0.51643594 0.25413143 0.49734345 1 -1.207481 0 -0.303922 -0.2385 0 3.42419 0 +N N105 1 0.51308773 0.75324527 0.48900792 1 -1.232058 0 -0.302126 -0.236655 0 3.408536 0 +O O106 1 0.52179600 0.57419931 0.35889957 1 -1.167314 0 -0.311708 -0.542328 0 2.34972 0 +O O107 1 0.44426412 0.42433092 0.37483811 1 -1.175386 0 -0.314308 -0.553178 0 2.361004 0 +O O108 1 0.69622881 0.58503768 0.50926754 1 -1.16535 0 -0.313947 -0.549262 0 2.380229 0 +O O109 1 0.69447070 0.43068826 0.47356520 1 -1.177816 0 -0.31606 -0.551461 0 2.37349 0 +O O110 1 0.48313253 0.58161102 0.63011206 1 -1.171696 0 -0.319239 -0.560925 0 2.327236 0 +O O111 1 0.54278547 0.42779030 0.63305191 1 -1.166945 0 -0.327772 -0.562667 0 2.302795 0 +O O112 1 0.32643216 0.57344092 0.48877109 1 -1.176119 0 -0.324886 -0.562554 0 2.356328 0 +O O113 1 0.32662006 0.42033359 0.53893852 1 -1.173781 0 -0.319745 -0.555103 0 2.334002 0 diff --git a/qmof_database/relaxed_structures/qmof-f2ed8cf.cif b/qmof_database/relaxed_structures/qmof-f2ed8cf.cif new file mode 100644 index 0000000000000000000000000000000000000000..6ef2db1293f57e6aed5ff2db4119cbb68d15d9f0 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-f2ed8cf.cif @@ -0,0 +1,141 @@ +# generated using pymatgen +data_ZnH6C25N6(O7F)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.58545879 +_cell_length_b 10.84896745 +_cell_length_c 28.20442188 +_cell_angle_alpha 91.85011934 +_cell_angle_beta 90.47733661 +_cell_angle_gamma 90.11714055 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH6C25N6(O7F)2 +_chemical_formula_sum 'Zn2 H12 C50 N12 O28 F4' +_cell_volume 2931.40497954 +_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 0.36303132 0.50096238 0.49925602 1 1.263082 0 0.677017 0.809603 0 2.459324 0 +Zn Zn1 1 0.65117331 0.50156788 0.50100249 1 1.279611 0 0.674637 0.804406 0 2.45434 0 +H H2 1 0.42492435 0.79692559 0.12931151 1 0.190879 0 0.135155 0.166378 0 0.961413 0 +H H3 1 0.43128966 0.19963509 0.87062548 1 0.186976 0 0.134942 0.166591 0 0.96219 0 +H H4 1 0.48972040 0.81386777 0.97315341 1 0.133445 0 0.115838 0.134758 0 1.020066 0 +H H5 1 0.49730147 0.18420916 0.02708751 1 0.122706 0 0.115877 0.134996 0 1.020119 0 +H H6 1 0.72572370 0.88698531 0.51354327 1 0.080728 0 0.105436 0.107583 0 0.998344 0 +H H7 1 0.28538803 0.11533369 0.48372176 1 0.105304 0 0.106466 0.110606 0 0.997495 0 +H H8 1 0.72443043 0.11913016 0.51524172 1 0.126564 0 0.106249 0.110142 0 0.998769 0 +H H9 1 0.28471000 0.88345559 0.48515773 1 0.105873 0 0.107455 0.110627 0 0.993129 0 +H H10 1 0.87016055 0.36266011 0.44795590 1 0.168788 0 0.144667 0.128482 0 0.951292 0 +H H11 1 0.14380729 0.64145853 0.55159905 1 0.168432 0 0.135422 0.115245 0 0.997536 0 +H H12 1 0.87737104 0.63813135 0.55386927 1 0.133096 0 0.144896 0.127784 0 0.950867 0 +H H13 1 0.13678895 0.36028761 0.44748554 1 0.151876 0 0.136301 0.116232 0 0.991364 0 +C C14 1 0.50489955 0.73628769 0.49977426 1 1.545833 0 0.222477 0.598418 0 4.153821 0 +C C15 1 0.50421405 0.26631066 0.49990895 1 1.496211 0 0.22067 0.595322 0 4.154473 0 +C C16 1 0.50998929 0.51294851 0.59376902 1 1.646905 0 0.21806 0.613529 0 4.199209 0 +C C17 1 0.51140476 0.48851750 0.40652241 1 1.635857 0 0.21709 0.613126 0 4.199982 0 +C C18 1 0.48905417 0.62761453 0.82380367 1 1.338464 0 0.248357 0.456968 0 4.08604 0 +C C19 1 0.49184611 0.37020402 0.17647749 1 1.386365 0 0.24844 0.457997 0 4.085687 0 +C C20 1 0.45792594 0.39741994 0.81837933 1 1.38852 0 0.249567 0.45128 0 4.076512 0 +C C21 1 0.45544258 0.59960804 0.18174336 1 1.392102 0 0.24939 0.450591 0 4.080513 0 +C C22 1 0.59707439 0.45988418 0.72434497 1 0.346739 0 0.090882 -0.080231 0 3.87019 0 +C C23 1 0.59784099 0.53997263 0.27630019 1 0.261541 0 0.090439 -0.08115 0 3.86781 0 +C C24 1 0.60540624 0.46113792 0.67490795 1 0.534499 0 0.138907 0.271792 0 3.991405 0 +C C25 1 0.60687522 0.53921821 0.32578136 1 0.631424 0 0.137676 0.271518 0 3.994318 0 +C C26 1 0.39336570 0.57492689 0.67176629 1 0.253412 0 0.105297 0.059007 0 3.885856 0 +C C27 1 0.39675163 0.42185548 0.32814008 1 0.23708 0 0.105861 0.059223 0 3.885096 0 +C C28 1 0.38268391 0.57396548 0.72105594 1 0.312769 0 0.096906 -0.032217 0 3.870384 0 +C C29 1 0.38550057 0.42201193 0.27879799 1 0.315876 0 0.097116 -0.031833 0 3.870514 0 +C C30 1 0.48522409 0.51628003 0.74804794 1 0.469196 0 0.125034 0.15585 0 3.991322 0 +C C31 1 0.48655963 0.48146929 0.25219260 1 0.461235 0 0.125396 0.157399 0 3.98825 0 +C C32 1 0.46758762 0.50773961 0.89863898 1 -0.042994 0 0.012173 0.045419 0 3.972667 0 +C C33 1 0.46760002 0.48970084 0.10156849 1 0.068779 0 0.012149 0.045393 0 3.971224 0 +C C34 1 0.48260653 0.62192080 0.87583243 1 0.09745 0 0.002772 -0.103981 0 3.948028 0 +C C35 1 0.48532680 0.37584739 0.12442813 1 0.028157 0 0.00283 -0.104453 0 3.949877 0 +C C36 1 0.49235314 0.72837444 0.90428638 1 0.222399 0 0.100847 0.09513 0 3.932101 0 +C C37 1 0.49771183 0.26965992 0.09603396 1 0.208435 0 0.101045 0.095453 0 3.930896 0 +C C38 1 0.45567584 0.39720418 0.87065313 1 -0.077545 0 0.003209 -0.031687 0 3.979746 0 +C C39 1 0.45317131 0.59992321 0.12946899 1 -0.053664 0 0.003043 -0.03053 0 3.97898 0 +C C40 1 0.50377058 0.51862643 0.64752228 1 0.153701 0 0.004116 -0.140967 0 3.896151 0 +C C41 1 0.50634141 0.48057097 0.35276909 1 0.15712 0 0.003891 -0.14164 0 3.897698 0 +C C42 1 0.45650167 0.61157763 0.02856632 1 0.124553 0 0.001327 -0.070358 0 3.955145 0 +C C43 1 0.45918013 0.38566806 0.97156879 1 0.0817 0 0.001359 -0.071336 0 3.957315 0 +C C44 1 0.47065285 0.38182141 0.02318889 1 0.032307 0 0.01407 0.084257 0 3.950488 0 +C C45 1 0.46803397 0.61569284 0.97702032 1 -0.002306 0 0.014943 0.084514 0 3.950908 0 +C C46 1 0.46485443 0.49486983 0.05089308 1 -0.05202 0 0.012596 0.017131 0 3.904362 0 +C C47 1 0.46497794 0.50254867 0.94929733 1 0.064781 0 0.012084 0.016811 0 3.907968 0 +C C48 1 0.43916176 0.71569641 0.05881967 1 0.452311 0 0.119117 0.260392 0 4.003904 0 +C C49 1 0.44398847 0.28121293 0.94120124 1 0.366173 0 0.119628 0.261383 0 4.001182 0 +C C50 1 0.43695866 0.71197843 0.10801998 1 0.015638 0 -0.05948 -0.171386 0 3.925241 0 +C C51 1 0.44175004 0.28480288 0.89198158 1 0.162521 0 -0.059404 -0.17146 0 3.925311 0 +C C52 1 0.48355297 0.72654487 0.95353240 1 0.00864 0 -0.074275 -0.177448 0 3.921023 0 +C C53 1 0.48878097 0.27129272 0.04673465 1 0.002561 0 -0.073552 -0.176895 0 3.920335 0 +C C54 1 0.62997178 0.93822292 0.50751942 1 -0.0114 0 -0.080273 -0.092135 0 3.975046 0 +C C55 1 0.38043537 0.06405665 0.49078654 1 -0.108247 0 -0.076742 -0.082495 0 3.961711 0 +C C56 1 0.62949345 0.06619342 0.50814510 1 -0.063572 0 -0.079477 -0.090067 0 3.97368 0 +C C57 1 0.38023375 0.93621036 0.49140220 1 0.082281 0 -0.077737 -0.088264 0 3.965716 0 +C C58 1 0.50482124 0.12928742 0.49956696 1 0.072405 0 -0.01179 -0.021807 0 3.95984 0 +C C59 1 0.50514031 0.87318863 0.49953399 1 -0.102632 0 -0.009216 -0.014345 0 3.958541 0 +C C60 1 0.93274450 0.42314119 0.47130141 1 0.54372 0 0.084397 0.069607 0 3.844055 0 +C C61 1 0.08168143 0.57876530 0.52893659 1 0.529468 0 0.082027 0.074184 0 3.845309 0 +C C62 1 0.93662123 0.57776225 0.52990501 1 0.522858 0 0.08467 0.071059 0 3.844142 0 +C C63 1 0.07779467 0.42255931 0.47082419 1 0.480839 0 0.082595 0.075029 0 3.844844 0 +N N64 1 0.47716689 0.51390794 0.79842042 1 -1.131089 0 -0.235721 -0.235891 0 3.655527 0 +N N65 1 0.47769545 0.48359333 0.20177719 1 -1.12673 0 -0.236715 -0.237586 0 3.659947 0 +N N66 1 0.15014979 0.50078452 0.49952436 1 -1.194943 0 -0.296136 -0.147676 0 3.50447 0 +N N67 1 0.86415201 0.50042898 0.50093651 1 -1.222059 0 -0.295437 -0.146485 0 3.51603 0 +N N68 1 0.28157090 0.63353968 0.64355575 1 0.44056 0 0.062838 0.513214 0 4.256782 0 +N N69 1 0.28679283 0.36111023 0.35602466 1 0.440497 0 0.062432 0.511408 0 4.259316 0 +N N70 1 0.26363025 0.63640672 0.74461337 1 0.410852 0 0.063987 0.523895 0 4.236327 0 +N N71 1 0.26746141 0.35702360 0.25476600 1 0.419362 0 0.063562 0.523296 0 4.23568 0 +N N72 1 0.51275959 0.85261547 0.88476821 1 0.421204 0 0.0637 0.513791 0 4.250502 0 +N N73 1 0.52096889 0.14592614 0.11568308 1 0.42887 0 0.063573 0.513719 0 4.247574 0 +N N74 1 0.70807317 0.60336161 0.24984417 1 0.424046 0 0.064824 0.532929 0 4.225258 0 +N N75 1 0.70893723 0.39869455 0.75122538 1 0.418677 0 0.064502 0.534081 0 4.223346 0 +O O76 1 0.38860773 0.68329751 0.50710389 1 -1.153722 0 -0.312215 -0.538231 0 2.368105 0 +O O77 1 0.61896950 0.32180548 0.50973051 1 -1.153441 0 -0.316286 -0.542555 0 2.353797 0 +O O78 1 0.38899771 0.31911873 0.49052111 1 -1.164395 0 -0.312546 -0.53891 0 2.376357 0 +O O79 1 0.62096768 0.68164609 0.49259562 1 -1.159505 0 -0.317282 -0.543211 0 2.349773 0 +O O80 1 0.39610455 0.48403287 0.57317728 1 -1.15154 0 -0.309462 -0.53607 0 2.290289 0 +O O81 1 0.62700537 0.46676923 0.42626741 1 -1.147575 0 -0.304574 -0.532843 0 2.283344 0 +O O82 1 0.39673434 0.51786774 0.42570876 1 -1.149782 0 -0.308756 -0.53328 0 2.290532 0 +O O83 1 0.62626382 0.53622260 0.57537645 1 -1.145785 0 -0.305358 -0.53118 0 2.282966 0 +O O84 1 0.50311310 0.72383740 0.80263017 1 -1.077098 0 -0.253308 -0.400831 0 2.096378 0 +O O85 1 0.50799989 0.27426040 0.19771057 1 -1.073648 0 -0.252963 -0.400945 0 2.092937 0 +O O86 1 0.44147756 0.69224020 0.20727472 1 -1.080993 0 -0.256021 -0.402513 0 2.063535 0 +O O87 1 0.44625026 0.30436860 0.79283557 1 -1.084135 0 -0.256417 -0.402834 0 2.063076 0 +O O88 1 0.16411044 0.58719093 0.64588665 1 -0.424498 0 -0.115872 -0.308778 0 1.888538 0 +O O89 1 0.31588455 0.72138270 0.61961784 1 -0.411455 0 -0.098055 -0.280731 0 1.902191 0 +O O90 1 0.16810454 0.40450882 0.35316463 1 -0.432012 0 -0.116587 -0.308564 0 1.887997 0 +O O91 1 0.32384965 0.27437732 0.38022169 1 -0.405192 0 -0.097693 -0.280789 0 1.90856 0 +O O92 1 0.23297787 0.73926076 0.73041146 1 -0.387182 0 -0.10317 -0.283458 0 1.880519 0 +O O93 1 0.20498075 0.58048370 0.77636122 1 -0.423228 0 -0.117317 -0.304326 0 1.878557 0 +O O94 1 0.23934659 0.25358946 0.26888811 1 -0.395226 0 -0.102631 -0.283076 0 1.878491 0 +O O95 1 0.20711637 0.41158404 0.22274349 1 -0.421811 0 -0.11733 -0.303821 0 1.878046 0 +O O96 1 0.63459742 0.88641181 0.88009711 1 -0.397167 0 -0.113633 -0.296516 0 1.851111 0 +O O97 1 0.40667635 0.91441129 0.87845152 1 -0.41437 0 -0.11269 -0.299896 0 1.863909 0 +O O98 1 0.64350850 0.11476580 0.12111625 1 -0.405499 0 -0.113432 -0.295686 0 1.848574 0 +O O99 1 0.41615989 0.08191430 0.12127220 1 -0.421809 0 -0.113013 -0.30104 0 1.865115 0 +O O100 1 0.73830958 0.70897185 0.26352075 1 -0.388806 0 -0.099104 -0.281153 0 1.863046 0 +O O101 1 0.76067326 0.54428274 0.21621517 1 -0.4262 0 -0.122968 -0.312409 0 1.861579 0 +O O102 1 0.74093430 0.29367263 0.73767490 1 -0.380004 0 -0.098693 -0.282036 0 1.86363 0 +O O103 1 0.76112899 0.45885719 0.78500416 1 -0.435552 0 -0.12351 -0.312675 0 1.857505 0 +F F104 1 0.71433384 0.59636428 0.34776376 1 -0.603535 0 -0.062856 -0.08461 0 1.381807 0 +F F105 1 0.71356439 0.40595768 0.65339871 1 -0.606944 0 -0.06307 -0.084348 0 1.381605 0 +F F106 1 0.42283746 0.82958917 0.04083048 1 -0.619835 0 -0.074452 -0.117466 0 1.367914 0 +F F107 1 0.42985198 0.16702659 0.95914814 1 -0.623102 0 -0.075011 -0.11845 0 1.36692 0 diff --git a/qmof_database/relaxed_structures/qmof-f8a32e3.cif b/qmof_database/relaxed_structures/qmof-f8a32e3.cif new file mode 100644 index 0000000000000000000000000000000000000000..886a3d9902e11f40152ecf66e3cf31660018d6db --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-f8a32e3.cif @@ -0,0 +1,104 @@ +# generated using pymatgen +data_DyH9C14(NO5)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.11277294 +_cell_length_b 9.20419078 +_cell_length_c 9.54632402 +_cell_angle_alpha 86.19818911 +_cell_angle_beta 87.45029390 +_cell_angle_gamma 86.68501848 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural DyH9C14(NO5)2 +_chemical_formula_sum 'Dy2 H18 C28 N4 O20' +_cell_volume 796.94125473 +_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 +Dy Dy0 1 0.63514388 0.08866954 0.86059191 1 0 1.513256 1.966065 0 2.186272 0 +Dy Dy1 1 0.36485737 0.91132656 0.13940914 1 0 1.513239 1.966068 0 2.186237 0 +H H2 1 0.33139953 0.62573740 0.61224783 1 0 0.32541 0.398325 0 0.891681 0 +H H3 1 0.66860770 0.37426855 0.38775444 1 0 0.325464 0.398361 0 0.89155 0 +H H4 1 0.70450231 0.30348583 0.05923055 1 0 0.312632 0.39973 0 0.910869 0 +H H5 1 0.29549294 0.69651786 0.94076935 1 0 0.312603 0.399701 0 0.910903 0 +H H6 1 0.59975797 0.37429698 0.94855972 1 0 0.305886 0.401584 0 0.926614 0 +H H7 1 0.40024831 0.62570469 0.05143237 1 0 0.305848 0.401546 0 0.926688 0 +H H8 1 0.68344384 0.02897960 0.55787560 1 0 0.305715 0.406385 0 0.917494 0 +H H9 1 0.31655456 0.97102631 0.44212296 1 0 0.305742 0.40639 0 0.917452 0 +H H10 1 0.52690591 0.99345969 0.62180115 1 0 0.312234 0.399647 0 0.916782 0 +H H11 1 0.47309390 0.00654081 0.37819449 1 0 0.31222 0.39962 0 0.916812 0 +H H12 1 0.02487689 0.43694713 0.58258106 1 0 0.10922 0.114913 0 1.043537 0 +H H13 1 0.97512304 0.56305224 0.41741883 1 0 0.10922 0.114916 0 1.04356 0 +H H14 1 0.25351655 0.29934338 0.66611801 1 0 0.127431 0.143281 0 0.961616 0 +H H15 1 0.74648231 0.70065596 0.33388403 1 0 0.127436 0.143263 0 0.961663 0 +H H16 1 0.09313768 0.54191190 0.80612193 1 0 0.115558 0.11345 0 1.018653 0 +H H17 1 0.90686757 0.45808972 0.19387545 1 0 0.115546 0.113387 0 1.018654 0 +H H18 1 0.84044247 0.51471738 0.92428658 1 0 0.113095 0.131394 0 1.029995 0 +H H19 1 0.15955994 0.48527660 0.07570825 1 0 0.113086 0.131375 0 1.03 0 +C C20 1 0.73445634 0.34097416 0.63145903 1 0 0.209009 0.562733 0 4.244174 0 +C C21 1 0.26554243 0.65902732 0.36854709 1 0 0.208966 0.562679 0 4.244226 0 +C C22 1 0.88345752 0.27100100 0.67264877 1 0 0.12121 0.127589 0 3.966348 0 +C C23 1 0.11653899 0.72900051 0.32735223 1 0 0.121223 0.127664 0 3.966382 0 +C C24 1 0.01873066 0.33062383 0.63842622 1 0 -0.070065 -0.121914 0 3.918964 0 +C C25 1 0.98126944 0.66937334 0.36157588 1 0 -0.070091 -0.121961 0 3.919007 0 +C C26 1 0.14612194 0.25291700 0.68202801 1 0 -0.049449 -0.023646 0 3.862975 0 +C C27 1 0.85387921 0.74708125 0.31797607 1 0 -0.049456 -0.023665 0 3.863001 0 +C C28 1 0.13783052 0.11260068 0.74718096 1 0 0.002042 -0.088059 0 3.877048 0 +C C29 1 0.86216627 0.88739647 0.25282027 1 0 0.002043 -0.087998 0 3.876976 0 +C C30 1 0.99878663 0.05258766 0.76170591 1 0 0.14467 0.194016 0 3.913173 0 +C C31 1 0.00120886 0.94741275 0.23829626 1 0 0.144721 0.194187 0 3.913077 0 +C C32 1 0.96803016 0.89757017 0.80083089 1 0 0.154117 0.21137 0 3.881486 0 +C C33 1 0.03196627 0.10243244 0.19916901 1 0 0.154103 0.211378 0 3.881349 0 +C C34 1 0.06362562 0.77455471 0.77527777 1 0 0.003262 -0.097195 0 3.881726 0 +C C35 1 0.93637181 0.22544902 0.22471991 1 0 0.003281 -0.097219 0 3.881581 0 +C C36 1 0.01881957 0.63641587 0.82361290 1 0 -0.056402 -0.03973 0 3.921726 0 +C C37 1 0.98118459 0.36358677 0.17639077 1 0 -0.05637 -0.039616 0 3.921485 0 +C C38 1 0.88055821 0.62066241 0.88815082 1 0 -0.065397 -0.11068 0 3.892656 0 +C C39 1 0.11944847 0.37933482 0.11185092 1 0 -0.0654 -0.110643 0 3.892472 0 +C C40 1 0.78894365 0.74605499 0.89968184 1 0 0.12953 0.136938 0 3.948136 0 +C C41 1 0.21105661 0.25393894 0.10031729 1 0 0.129496 0.136928 0 3.947929 0 +C C42 1 0.63592693 0.73836367 0.96559393 1 0 0.228185 0.577725 0 4.180162 0 +C C43 1 0.36407110 0.26163027 0.03440218 1 0 0.228164 0.577598 0 4.180321 0 +C C44 1 0.27225061 0.04149997 0.81392460 1 0 0.225677 0.628693 0 4.189118 0 +C C45 1 0.72774632 0.95849396 0.18607157 1 0 0.225682 0.628687 0 4.189185 0 +C C46 1 0.19782483 0.77773576 0.67951999 1 0 0.241899 0.590433 0 4.113133 0 +C C47 1 0.80217045 0.22226791 0.32048200 1 0 0.241879 0.59036 0 4.113101 0 +N N48 1 0.87603911 0.13641916 0.73526326 1 0 -0.386194 -0.389439 0 3.521534 0 +N N49 1 0.12395527 0.86358125 0.26473792 1 0 -0.386167 -0.389567 0 3.521657 0 +N N50 1 0.83209153 0.87955716 0.85740009 1 0 -0.358255 -0.350737 0 3.484841 0 +N N51 1 0.16790540 0.12043781 0.14260125 1 0 -0.358245 -0.350806 0 3.484694 0 +O O52 1 0.73355147 0.44092456 0.53456970 1 0 -0.321985 -0.550017 0 2.127857 0 +O O53 1 0.26644828 0.55907910 0.46543834 1 0 -0.321957 -0.549995 0 2.127816 0 +O O54 1 0.62231631 0.28392297 0.69214749 1 0 -0.404016 -0.631765 0 2.279257 0 +O O55 1 0.37768360 0.71607746 0.30785654 1 0 -0.404013 -0.631744 0 2.279322 0 +O O56 1 0.55499488 0.85953416 0.95729584 1 0 -0.446112 -0.74391 0 2.456998 0 +O O57 1 0.44501078 0.14046195 0.04270707 1 0 -0.446169 -0.743889 0 2.456957 0 +O O58 1 0.59828531 0.62152243 0.02603650 1 0 -0.2776 -0.49091 0 2.151197 0 +O O59 1 0.40171650 0.37846287 0.97395361 1 0 -0.277523 -0.490801 0 2.151395 0 +O O60 1 0.39674718 0.08231973 0.76650999 1 0 -0.369668 -0.630715 0 2.306394 0 +O O61 1 0.60324961 0.91767742 0.23349124 1 0 -0.36966 -0.630672 0 2.306435 0 +O O62 1 0.25048564 0.95282252 0.91942190 1 0 -0.376397 -0.658739 0 2.369391 0 +O O63 1 0.74951441 0.04717469 0.08057601 1 0 -0.376421 -0.658805 0 2.369452 0 +O O64 1 0.21141558 0.86992301 0.58087921 1 0 -0.259582 -0.482408 0 2.220759 0 +O O65 1 0.78858284 0.13008289 0.41912144 1 0 -0.259537 -0.482343 0 2.220846 0 +O O66 1 0.29303954 0.66395506 0.70523310 1 0 -0.319321 -0.477684 0 2.267076 0 +O O67 1 0.70696284 0.33605743 0.29476592 1 0 -0.319395 -0.477702 0 2.266799 0 +O O68 1 0.69535076 0.31649812 0.95760808 1 0 -0.62171 -0.812256 0 2.126329 0 +O O69 1 0.30465154 0.68349803 0.04238872 1 0 -0.621653 -0.812214 0 2.126335 0 +O O70 1 0.63215605 0.97064847 0.63329098 1 0 -0.617885 -0.804469 0 2.001959 0 +O O71 1 0.36784450 0.02935854 0.36670950 1 0 -0.617905 -0.804469 0 2.001972 0 diff --git a/qmof_database/relaxed_structures/qmof-f9dc87c.cif b/qmof_database/relaxed_structures/qmof-f9dc87c.cif new file mode 100644 index 0000000000000000000000000000000000000000..feb28393011f213f1197ff8e12dfbb85306d56bb --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-f9dc87c.cif @@ -0,0 +1,81 @@ +# generated using pymatgen +data_CuH8C7NClO +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.16287598 +_cell_length_b 7.88159453 +_cell_length_c 8.45628448 +_cell_angle_alpha 88.22653705 +_cell_angle_beta 78.80224392 +_cell_angle_gamma 68.70776388 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH8C7NClO +_chemical_formula_sum 'Cu2 H16 C14 N2 Cl2 O2' +_cell_volume 375.07420592 +_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 0.67512102 0.10641359 0.50011024 1 0.780836 0.267589 1.902277 0.2 0.780083 0.655098 2.302844 0.524 0.891248 0.805832 2.214617 0.661 0.606925 0.703293 0.241784 2.365016 0.192 +Cu Cu1 1 0.32488211 0.89357623 0.49989740 1 0.780883 -0.267593 1.902667 -0.2 0.780073 -0.655096 2.303232 -0.524 0.89118 -0.80583 2.214975 -0.661 0.606728 0.702837 -0.241733 2.365687 -0.193 +H H2 1 0.78200906 0.42617357 0.54535606 1 0.078858 0.000255 0.976616 0.0 0.088053 0.000595 1.039896 0.001 0.089992 0.0005 1.038923 0.001 0.104019 0.086557 0.000271 1.040625 0.0 +H H3 1 0.21798872 0.57383132 0.45464255 1 0.078827 -0.000254 0.976676 0.0 0.088039 -0.000594 1.039913 -0.001 0.089976 -0.000499 1.038949 -0.001 0.103974 0.086538 -0.000271 1.040642 0.0 +H H4 1 0.80104301 0.01926603 0.13689197 1 0.108799 -0.000436 0.936891 0.0 0.127431 -0.000892 0.994911 -0.001 0.129073 -0.000806 0.994069 0.0 0.09464 0.126072 -0.000397 0.99572 0.0 +H H5 1 0.19895806 0.98073880 0.86311211 1 0.108757 0.000435 0.93686 0.0 0.127398 0.000892 0.994843 0.001 0.129046 0.000806 0.994003 0.0 0.09461 0.126033 0.000397 0.995679 0.0 +H H6 1 0.64513323 0.17298936 0.00357146 1 0.093959 -0.000313 0.969786 -0.001 0.109255 -0.000522 1.03583 -0.001 0.11083 -0.000468 1.035046 -0.001 0.088431 0.108026 -0.000215 1.036356 0.0 +H H7 1 0.35487168 0.82700731 0.99643108 1 0.093955 0.000313 0.969867 0.001 0.109256 0.000522 1.035871 0.001 0.110836 0.000469 1.035093 0.001 0.088443 0.108028 0.000215 1.0364 0.0 +H H8 1 0.72445215 0.43715087 0.97507603 1 0.107939 0.000226 0.961542 0.0 0.11691 0.000582 1.025195 0.0 0.120112 0.000493 1.024717 0.0 0.102176 0.114521 0.00027 1.025764 0.0 +H H9 1 0.27555978 0.56284854 0.02492075 1 0.107879 -0.000226 0.961523 0.0 0.116904 -0.000582 1.025115 0.0 0.120103 -0.000493 1.024642 0.0 0.102173 0.114515 -0.00027 1.025677 0.0 +H H10 1 0.78981997 0.69832310 0.09526021 1 0.095154 5.9e-05 0.930971 0.0 0.112078 -0.000121 0.980693 0.0 0.114513 -0.000138 0.979372 0.0 0.109613 0.110098 -4.6e-05 0.982007 0.0 +H H11 1 0.21018916 0.30168590 0.90473085 1 0.095171 -5.9e-05 0.930993 0.0 0.112059 0.000121 0.980746 0.0 0.114494 0.000138 0.979427 0.0 0.109636 0.110081 4.5e-05 0.982072 0.0 +H H12 1 0.27833964 0.27223671 0.23779868 1 0.032616 -0.00014 0.923839 0.0 0.04936 -0.000253 0.986 0.0 0.047134 -0.0002 0.987754 0.0 0.081978 0.051233 -0.000121 0.98463 0.0 +H H13 1 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