diff --git a/.gitattributes b/.gitattributes index 1ef325f1b111266a6b26e0196871bd78baa8c2f3..31dd7adc1df5de1609074ad92d69a7f72cd7e9f4 100644 --- a/.gitattributes +++ b/.gitattributes @@ -57,3 +57,4 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text # Video files - compressed *.mp4 filter=lfs diff=lfs merge=lfs -text *.webm filter=lfs diff=lfs merge=lfs -text +qmof_database/qmof.csv filter=lfs diff=lfs merge=lfs -text diff --git a/qmof_database/qmof.csv b/qmof_database/qmof.csv new file mode 100644 index 0000000000000000000000000000000000000000..221c61a5ea1094ddfd617fb8a0dc664ca1766a35 --- /dev/null +++ b/qmof_database/qmof.csv @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e4938454d0dc043588612c46444117483f65fa506fe9bde019db2082b643524d +size 22408250 diff --git a/qmof_database/relaxed_structures/qmof-0344237.cif b/qmof_database/relaxed_structures/qmof-0344237.cif new file mode 100644 index 0000000000000000000000000000000000000000..d00ba1c9e47c35fc560941608ac4c5e63c1ec56b --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-0344237.cif @@ -0,0 +1,245 @@ +# generated using pymatgen +data_AgH20C26(NO)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.24012734 +_cell_length_b 9.30517310 +_cell_length_c 27.44864252 +_cell_angle_alpha 90.00048102 +_cell_angle_beta 89.99998479 +_cell_angle_gamma 104.44683280 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AgH20C26(NO)3 +_chemical_formula_sum 'Ag4 H80 C104 N12 O12' +_cell_volume 2285.43512848 +_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 +Ag Ag0 1 0.78332693 0.47001799 0.90616348 1 0.586999 0 0.474771 0.346953 0 1.896665 0 +Ag Ag1 1 0.21667328 0.02998123 0.40616438 1 0.587007 0 0.47477 0.346971 0 1.896658 0 +Ag Ag2 1 0.21666955 0.52997845 0.09383562 1 0.58696 0 0.474765 0.346961 0 1.896711 0 +Ag Ag3 1 0.78332771 0.97002405 0.59383618 1 0.58701 0 0.474763 0.346948 0 1.896695 0 +H H4 1 0.25965676 0.36138508 0.92524589 1 0.142353 0 0.102238 0.116864 0 1.053897 0 +H H5 1 0.74033552 0.13861699 0.42524670 1 0.142313 0 0.10223 0.116867 0 1.053792 0 +H H6 1 0.74034256 0.63861800 0.07475539 1 0.142314 0 0.102252 0.116917 0 1.053823 0 +H H7 1 0.25965861 0.86138283 0.57475423 1 0.142279 0 0.102222 0.116803 0 1.053882 0 +H H8 1 0.51217961 0.76517470 0.82138813 1 0.092596 0 0.099045 0.106103 0 1.045992 0 +H H9 1 0.48782404 0.73482032 0.32138522 1 0.092641 0 0.099038 0.106026 0 1.046007 0 +H H10 1 0.48782108 0.23482947 0.17861097 1 0.092424 0 0.099014 0.105997 0 1.045991 0 +H H11 1 0.51217420 0.26518277 0.67861497 1 0.092674 0 0.099037 0.106047 0 1.045936 0 +H H12 1 0.44404512 0.86109279 0.74194864 1 0.055153 0 0.100339 0.101845 0 0.994209 0 +H H13 1 0.55596445 0.63890785 0.24194618 1 0.055345 0 0.10034 0.101826 0 0.994255 0 +H H14 1 0.55595528 0.13891027 0.25805046 1 0.055181 0 0.100339 0.101878 0 0.99418 0 +H H15 1 0.44403232 0.36108970 0.75805474 1 0.055384 0 0.100336 0.101846 0 0.994208 0 +H H16 1 0.20362134 0.73806199 0.70207073 1 0.09959 0 0.097229 0.098084 0 1.056425 0 +H H17 1 0.79638604 0.76194655 0.20206897 1 0.099576 0 0.097203 0.09805 0 1.05644 0 +H H18 1 0.79637690 0.26194110 0.29792910 1 0.099607 0 0.097202 0.098074 0 1.056365 0 +H H19 1 0.20361024 0.23805323 0.79793123 1 0.099571 0 0.097201 0.098051 0 1.056425 0 +H H20 1 0.02425838 0.52754853 0.74278502 1 0.069638 0 0.102368 0.110359 0 1.005309 0 +H H21 1 0.97574630 0.97246224 0.24278639 1 0.07007 0 0.102336 0.110387 0 1.005229 0 +H H22 1 0.97573927 0.47245235 0.25721590 1 0.070122 0 0.10235 0.110335 0 1.005252 0 +H H23 1 0.02424901 0.02754202 0.75721381 1 0.069985 0 0.102363 0.110446 0 1.005174 0 +H H24 1 0.06454096 0.24419620 0.96035458 1 0.089127 0 0.098771 0.109151 0 1.029367 0 +H H25 1 0.93545358 0.25581455 0.46035387 1 0.089204 0 0.098779 0.10914 0 1.029486 0 +H H26 1 0.93545503 0.75580247 0.03964780 1 0.089122 0 0.098752 0.109117 0 1.029397 0 +H H27 1 0.06453692 0.74419200 0.53964596 1 0.08904 0 0.098769 0.109127 0 1.029439 0 +H H28 1 0.88697820 0.01470731 0.98840733 1 0.05658 0 0.093625 0.087777 0 1.041348 0 +H H29 1 0.11302690 0.48529846 0.48840881 1 0.056529 0 0.09364 0.087827 0 1.04125 0 +H H30 1 0.11302220 0.98528350 0.01159213 1 0.05656 0 0.093626 0.087799 0 1.041295 0 +H H31 1 0.88697056 0.51470576 0.51159029 1 0.056526 0 0.093652 0.087802 0 1.041254 0 +H H32 1 0.71551774 0.85057562 0.92919139 1 0.09601 0 0.100054 0.106602 0 1.02567 0 +H H33 1 0.28448869 0.64942220 0.42919299 1 0.095884 0 0.100036 0.106601 0 1.025636 0 +H H34 1 0.28448785 0.14941845 0.07080662 1 0.095931 0 0.100054 0.106586 0 1.025665 0 +H H35 1 0.71551240 0.35057528 0.57080611 1 0.095845 0 0.100061 0.106616 0 1.025655 0 +H H36 1 0.72082285 0.92254446 0.84245387 1 0.069975 0 0.097635 0.096611 0 1.012177 0 +H H37 1 0.27917789 0.57744782 0.34245600 1 0.069954 0 0.097611 0.096599 0 1.012249 0 +H H38 1 0.27918128 0.07745632 0.15754487 1 0.069984 0 0.097624 0.096604 0 1.012177 0 +H H39 1 0.72082310 0.42254521 0.65754311 1 0.069018 0 0.097624 0.096604 0 1.012251 0 +H H40 1 0.89643762 0.15847266 0.81406012 1 0.079927 0 0.098709 0.098682 0 1.025634 0 +H H41 1 0.10355972 0.34152752 0.31406046 1 0.079952 0 0.098708 0.098682 0 1.025638 0 +H H42 1 0.10356151 0.84153376 0.18594081 1 0.079841 0 0.098727 0.098674 0 1.025695 0 +H H43 1 0.89643520 0.65847117 0.68594083 1 0.079845 0 0.098721 0.098657 0 1.025577 0 +H H44 1 0.92120760 0.72173043 0.83565069 1 0.084743 0 0.124093 0.099386 0 0.965031 0 +H H45 1 0.07879183 0.77826503 0.33565085 1 0.084764 0 0.124116 0.099373 0 0.965077 0 +H H46 1 0.07878663 0.27827384 0.16434950 1 0.084786 0 0.124129 0.09946 0 0.964993 0 +H H47 1 0.92121396 0.22173795 0.66434898 1 0.084814 0 0.124152 0.099477 0 0.965031 0 +H H48 1 0.13717939 0.94308286 0.83192918 1 0.096791 0 0.107215 0.113174 0 1.027115 0 +H H49 1 0.86281844 0.55691475 0.33193010 1 0.096799 0 0.107231 0.11319 0 1.027121 0 +H H50 1 0.86281885 0.05692023 0.16807174 1 0.096654 0 0.107215 0.113194 0 1.027113 0 +H H51 1 0.13718950 0.44308820 0.66807046 1 0.096849 0 0.107236 0.113156 0 1.027144 0 +H H52 1 0.28010845 0.80671565 0.97071216 1 0.086983 0 0.108475 0.110626 0 1.031743 0 +H H53 1 0.71990058 0.69329214 0.47071422 1 0.086985 0 0.108452 0.110593 0 1.031784 0 +H H54 1 0.71989607 0.19327844 0.02928621 1 0.086909 0 0.108448 0.110576 0 1.031809 0 +H H55 1 0.28010306 0.30671088 0.52928562 1 0.086923 0 0.108451 0.110599 0 1.031781 0 +H H56 1 0.06050642 0.59072447 0.96839590 1 0.08515 0 0.120266 0.093554 0 0.988123 0 +H H57 1 0.93950229 0.90928215 0.46839600 1 0.085101 0 0.120211 0.093518 0 0.988252 0 +H H58 1 0.93949221 0.40927193 0.03160356 1 0.085193 0 0.120231 0.093496 0 0.988189 0 +H H59 1 0.06050164 0.09072198 0.53160274 1 0.085218 0 0.120259 0.093535 0 0.988167 0 +H H60 1 0.57159118 0.27799610 0.97894897 1 0.163234 0 0.118177 0.093364 0 1.034581 0 +H H61 1 0.42841239 0.22200387 0.47895003 1 0.163427 0 0.118135 0.093298 0 1.034644 0 +H H62 1 0.42840833 0.72199138 0.02105086 1 0.163202 0 0.118164 0.093355 0 1.034605 0 +H H63 1 0.57159095 0.77799804 0.52105016 1 0.163327 0 0.118147 0.09333 0 1.034611 0 +H H64 1 0.35636499 0.05864265 0.98058189 1 0.088 0 0.111064 0.117668 0 1.018362 0 +H H65 1 0.64363780 0.44135849 0.48058393 1 0.087929 0 0.111065 0.11757 0 1.018332 0 +H H66 1 0.64363560 0.94134482 0.01941721 1 0.088048 0 0.111037 0.117577 0 1.018385 0 +H H67 1 0.35636818 0.55864115 0.51941627 1 0.087954 0 0.11103 0.117558 0 1.018377 0 +H H68 1 0.39432848 0.03358747 0.82384405 1 0.08679 0 0.108437 0.114513 0 1.026396 0 +H H69 1 0.60567047 0.46641071 0.32384616 1 0.086892 0 0.108374 0.114394 0 1.026588 0 +H H70 1 0.60566692 0.96640898 0.17615432 1 0.086836 0 0.108402 0.114466 0 1.026469 0 +H H71 1 0.39433630 0.53358780 0.67615476 1 0.086889 0 0.10838 0.114401 0 1.026534 0 +H H72 1 0.61376630 0.25102822 0.82892438 1 0.119507 0 0.121868 0.090585 0 0.98141 0 +H H73 1 0.38623112 0.24897235 0.32892589 1 0.119565 0 0.121862 0.090558 0 0.981408 0 +H H74 1 0.38622891 0.74897157 0.17107472 1 0.119475 0 0.121863 0.090594 0 0.981433 0 +H H75 1 0.61377487 0.75102729 0.67107467 1 0.119471 0 0.121875 0.090568 0 0.981401 0 +H H76 1 0.63973499 0.60301784 0.97429637 1 0.628752 0 0.269025 0.360332 0 0.993532 0 +H H77 1 0.36027151 0.89698451 0.47429685 1 0.628635 0 0.268952 0.360253 0 0.993643 0 +H H78 1 0.36027080 0.39698514 0.02570273 1 0.628659 0 0.268972 0.36028 0 0.993613 0 +H H79 1 0.63972830 0.10301633 0.52570444 1 0.628719 0 0.268991 0.360316 0 0.993549 0 +H H80 1 0.66029569 0.49932812 0.01656507 1 0.601966 0 0.271493 0.360986 0 0.992317 0 +H H81 1 0.33971179 0.00067634 0.51656615 1 0.601838 0 0.271539 0.361045 0 0.992215 0 +H H82 1 0.33970765 0.50067379 0.98343403 1 0.60188 0 0.271545 0.361033 0 0.992219 0 +H H83 1 0.66028939 0.99932560 0.48343550 1 0.601919 0 0.271476 0.360969 0 0.992331 0 +C C84 1 0.33968109 0.53232398 0.87244680 1 -0.046556 0 0.000831 -0.016014 0 3.915632 0 +C C85 1 0.66031414 0.96768031 0.37244709 1 -0.046635 0 0.000834 -0.015838 0 3.915821 0 +C C86 1 0.66032009 0.46767795 0.12755376 1 -0.046439 0 0.000798 -0.015911 0 3.915721 0 +C C87 1 0.33968166 0.03232171 0.62755420 1 -0.046521 0 0.000786 -0.016061 0 3.915743 0 +C C88 1 0.30756130 0.59284241 0.82715576 1 -0.016337 0 -0.007317 0.012105 0 3.957751 0 +C C89 1 0.69243769 0.90715952 0.32715551 1 -0.016616 0 -0.007284 0.012016 0 3.957755 0 +C C90 1 0.69244096 0.40715951 0.17284371 1 -0.016285 0 -0.007322 0.011964 0 3.95787 0 +C C91 1 0.30755536 0.09284031 0.67284469 1 -0.01626 0 -0.007316 0.01211 0 3.957882 0 +C C92 1 0.16655823 0.52524852 0.80477824 1 0.463929 0 0.103614 0.195366 0 4.052457 0 +C C93 1 0.83343788 0.97475063 0.30477635 1 0.463849 0 0.103552 0.195305 0 4.052512 0 +C C94 1 0.83344374 0.47475229 0.19522341 1 0.463786 0 0.103583 0.195398 0 4.05228 0 +C C95 1 0.16655732 0.02524917 0.69522348 1 0.46376 0 0.103584 0.195435 0 4.052397 0 +C C96 1 0.10035073 0.35070943 0.86614096 1 0.521519 0 0.115446 0.198403 0 4.065503 0 +C C97 1 0.89964259 0.14929218 0.36614214 1 0.520999 0 0.115422 0.198437 0 4.065347 0 +C C98 1 0.89964909 0.64929141 0.13385996 1 0.521682 0 0.115467 0.198434 0 4.065431 0 +C C99 1 0.10035212 0.85070986 0.63385842 1 0.521429 0 0.115432 0.198375 0 4.065557 0 +C C100 1 0.23656338 0.41099627 0.89111058 1 -0.030123 0 -0.092873 -0.203581 0 3.926974 0 +C C101 1 0.76343381 0.08900372 0.39110905 1 -0.030062 0 -0.092874 -0.203723 0 3.927301 0 +C C102 1 0.76343948 0.58900787 0.10888961 1 -0.030074 0 -0.09292 -0.203736 0 3.926962 0 +C C103 1 0.23655865 0.91099389 0.60889005 1 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C137 1 0.20863907 0.54590954 0.41730009 1 -0.014599 0 -0.092854 -0.074976 0 3.974059 0 +C C138 1 0.20864045 0.04590608 0.08270105 1 -0.013854 0 -0.092826 -0.074876 0 3.974114 0 +C C139 1 0.79135506 0.45409027 0.58270047 1 -0.013669 0 -0.092903 -0.075065 0 3.974016 0 +C C140 1 0.79467202 0.99482782 0.86820716 1 -0.053193 0 -0.094627 -0.08263 0 4.025404 0 +C C141 1 0.20533200 0.50517288 0.36820726 1 -0.05253 0 -0.094585 -0.082653 0 4.025442 0 +C C142 1 0.20533181 0.00517185 0.13179231 1 -0.053951 0 -0.094605 -0.082632 0 4.025576 0 +C C143 1 0.79466977 0.49483127 0.63179257 1 -0.052929 0 -0.094576 -0.082591 0 4.025499 0 +C C144 1 0.89332191 0.12478154 0.85215631 1 -0.008094 0 -0.092722 -0.127722 0 3.989112 0 +C C145 1 0.10667348 0.37521967 0.35215711 1 -0.008692 0 -0.092718 -0.127702 0 3.989257 0 +C C146 1 0.10668359 0.87522033 0.14784316 1 -0.008035 0 -0.092742 -0.127742 0 3.989477 0 +C C147 1 0.89332094 0.62478125 0.64784200 1 -0.007954 0 -0.092773 -0.127693 0 3.989353 0 +C C148 1 0.00420158 0.74446674 0.86467952 1 0.4882 0 0.053295 0.096758 0 3.926529 0 +C C149 1 0.99579566 0.75553287 0.36467954 1 0.48821 0 0.053338 0.096856 0 3.926573 0 +C C150 1 0.99579637 0.25553525 0.13532068 1 0.488221 0 0.053303 0.09677 0 3.926504 0 +C C151 1 0.00420660 0.24446906 0.63532065 1 0.488006 0 0.053175 0.096535 0 3.926642 0 +C C152 1 0.12500694 0.86793208 0.86292004 1 -0.000407 0 -0.074875 -0.156011 0 3.927911 0 +C C153 1 0.87499244 0.63206744 0.36292045 1 -0.000392 0 -0.074941 -0.156138 0 3.927877 0 +C C154 1 0.87499012 0.13206657 0.13708052 1 -0.000294 0 -0.07489 -0.156098 0 3.927754 0 +C C155 1 0.12501462 0.36793218 0.63707865 1 -0.000407 0 -0.074902 -0.155975 0 3.928161 0 +C C156 1 0.22703725 0.89540905 0.90161379 1 -0.006157 0 0.013196 0.100835 0 3.971929 0 +C C157 1 0.77296373 0.60459258 0.40161559 1 -0.006162 0 0.013262 0.100946 0 3.971816 0 +C C158 1 0.77296079 0.10458514 0.09838531 1 -0.006176 0 0.013189 0.100886 0 3.971878 0 +C C159 1 0.22703853 0.39540934 0.59838534 1 -0.006206 0 0.013288 0.10093 0 3.971908 0 +C C160 1 0.20231664 0.79412810 0.94037586 1 -0.054371 0 -0.077137 -0.161056 0 3.946342 0 +C C161 1 0.79768946 0.70587671 0.44037648 1 -0.054475 0 -0.0771 -0.160986 0 3.946457 0 +C C162 1 0.79768385 0.20586716 0.05962361 1 -0.054313 0 -0.077139 -0.161066 0 3.946531 0 +C C163 1 0.20231878 0.29412735 0.55962298 1 -0.054301 0 -0.077115 -0.161041 0 3.946305 0 +C C164 1 0.08031574 0.67229240 0.93911479 1 0.532966 0 0.051686 0.098285 0 3.925293 0 +C C165 1 0.91968683 0.82771130 0.43911539 1 0.532776 0 0.051612 0.0981 0 3.92564 0 +C C166 1 0.91968338 0.32770177 0.06088322 1 0.533087 0 0.05175 0.098363 0 3.925364 0 +C C167 1 0.08031436 0.17229063 0.56088445 1 0.532852 0 0.051662 0.098246 0 3.92543 0 +C C168 1 0.53219364 0.21837071 0.94541353 1 0.397941 0 0.046651 0.085729 0 3.930024 0 +C C169 1 0.46781248 0.28163057 0.44541439 1 0.397732 0 0.046632 0.085609 0 3.930066 0 +C C170 1 0.46780921 0.78162118 0.05458703 1 0.397902 0 0.04665 0.085661 0 3.930213 0 +C C171 1 0.53219762 0.71837235 0.55458471 1 0.397791 0 0.046686 0.085727 0 3.929919 0 +C C172 1 0.41039259 0.09590934 0.94595874 1 0.003742 0 -0.077367 -0.160192 0 3.920165 0 +C C173 1 0.58960951 0.40409313 0.44595922 1 0.003734 0 -0.077296 -0.159875 0 3.920143 0 +C C174 1 0.58960751 0.90408036 0.05404073 1 0.003768 0 -0.077317 -0.159987 0 3.919998 0 +C C175 1 0.41039275 0.59590880 0.55404061 1 0.003793 0 -0.077331 -0.16002 0 3.919889 0 +C C176 1 0.35627320 0.02539534 0.90207414 1 0.050054 0 0.017648 0.112768 0 3.961239 0 +C C177 1 0.64372787 0.47460711 0.40207663 1 0.049981 0 0.01765 0.112731 0 3.961315 0 +C C178 1 0.64372965 0.97459655 0.09792569 1 0.050018 0 0.017632 0.112669 0 3.961344 0 +C C179 1 0.35627821 0.52539699 0.59792393 1 0.04999 0 0.017606 0.11276 0 3.961186 0 +C C180 1 0.42987609 0.08390225 0.85908994 1 -0.054764 0 -0.077463 -0.164095 0 3.93044 0 +C C181 1 0.57012150 0.41609911 0.35909191 1 -0.054686 0 -0.077376 -0.163967 0 3.93058 0 +C C182 1 0.57012196 0.91609194 0.14090879 1 -0.055219 0 -0.07734 -0.163912 0 3.930417 0 +C C183 1 0.42988498 0.58389829 0.64090792 1 -0.054931 0 -0.077332 -0.163962 0 3.930426 0 +C C184 1 0.55293157 0.20504167 0.86166437 1 0.44604 0 0.05056 0.090899 0 3.949942 0 +C C185 1 0.44706848 0.29496084 0.36166637 1 0.445995 0 0.050515 0.090872 0 3.950063 0 +C C186 1 0.44706520 0.79495588 0.13833509 1 0.446568 0 0.050439 0.090743 0 3.950129 0 +C C187 1 0.55293594 0.70504105 0.63833455 1 0.446251 0 0.050517 0.090944 0 3.949981 0 +N N188 1 0.98178834 0.64719950 0.90201051 1 -1.189942 0 -0.344643 -0.17784 0 3.601268 0 +N N189 1 0.01821186 0.85280327 0.40201016 1 -1.189704 0 -0.344617 -0.177775 0 3.601355 0 +N N190 1 0.01820795 0.35280028 0.09798932 1 -1.19003 0 -0.344677 -0.177933 0 3.601348 0 +N N191 1 0.98179128 0.14720198 0.59798821 1 -1.18979 0 -0.344614 -0.177775 0 3.601313 0 +N N192 1 0.60445561 0.27190452 0.90402430 1 -1.168765 0 -0.345186 -0.186311 0 3.615656 0 +N N193 1 0.39554704 0.22809572 0.40402575 1 -1.168727 0 -0.345165 -0.186285 0 3.615626 0 +N N194 1 0.39554429 0.72808852 0.09597443 1 -1.16884 0 -0.345141 -0.18628 0 3.615885 0 +N N195 1 0.60445768 0.77190728 0.59597554 1 -1.168759 0 -0.345216 -0.186418 0 3.615806 0 +N N196 1 0.06540291 0.40787878 0.82456594 1 -1.202154 0 -0.325292 -0.37959 0 3.352704 0 +N N197 1 0.93459242 0.09212617 0.32456405 1 -1.201857 0 -0.32527 -0.379564 0 3.352321 0 +N N198 1 0.93459916 0.59212649 0.17543461 1 -1.202098 0 -0.325268 -0.379566 0 3.352533 0 +N N199 1 0.06539817 0.90787259 0.67543432 1 -1.202017 0 -0.325289 -0.379622 0 3.352533 0 +O O200 1 0.60422550 0.62088466 0.87484594 1 -1.172971 0 -0.338272 -0.56391 0 2.214637 0 +O O201 1 0.39577523 0.87911181 0.37484600 1 -1.173227 0 -0.338216 -0.563829 0 2.214648 0 +O O202 1 0.39577833 0.37911501 0.12515389 1 -1.172873 0 -0.338292 -0.563903 0 2.214592 0 +O O203 1 0.60422291 0.12088683 0.62515602 1 -1.173253 0 -0.338278 -0.563883 0 2.214561 0 +O O204 1 0.47528814 0.61728461 0.94512956 1 -1.190098 0 -0.325887 -0.580399 0 2.210485 0 +O O205 1 0.52471348 0.88271147 0.44513071 1 -1.190093 0 -0.32588 -0.580356 0 2.210266 0 +O O206 1 0.52471569 0.38271506 0.05487027 1 -1.190065 0 -0.325912 -0.580416 0 2.210529 0 +O O207 1 0.47528633 0.11728937 0.55487130 1 -1.189995 0 -0.325842 -0.580362 0 2.210386 0 +O O208 1 0.71929921 0.57062976 0.99268047 1 -1.256618 0 -0.618502 -0.781769 0 2.014247 0 +O O209 1 0.28071014 0.92937526 0.49267922 1 -1.256349 0 -0.618491 -0.781735 0 2.014269 0 +O O210 1 0.28070521 0.42937213 0.00732009 1 -1.256438 0 -0.618499 -0.781745 0 2.014226 0 +O O211 1 0.71929134 0.07062778 0.50732097 1 -1.256469 0 -0.618455 -0.781706 0 2.014282 0 diff --git a/qmof_database/relaxed_structures/qmof-0f0d142.cif b/qmof_database/relaxed_structures/qmof-0f0d142.cif new file mode 100644 index 0000000000000000000000000000000000000000..4a480687cea21de98e9679ac8a5748c3606381f8 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-0f0d142.cif @@ -0,0 +1,136 @@ +# generated using pymatgen +data_K2MnH32C28(S2O13)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.99696091 +_cell_length_b 9.91244337 +_cell_length_c 12.50878777 +_cell_angle_alpha 98.51291915 +_cell_angle_beta 95.39494537 +_cell_angle_gamma 105.61996775 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural K2MnH32C28(S2O13)2 +_chemical_formula_sum 'K2 Mn1 H32 C28 S4 O26' +_cell_volume 935.04731526 +_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 +K K0 1 0.36897117 0.07728050 0.09639652 1 0.932627 -0.0 0.452741 0.0 0.892162 1.1e-05 0.629537 0.0 0.904844 8e-06 0.607759 0.0 0.759921 0.881941 3.5e-05 0.645982 0.0 +K K1 1 0.63103596 0.92270912 0.90359715 1 0.932598 4e-06 0.452803 0.0 0.89216 1.2e-05 0.629582 0.0 0.904863 6e-06 0.607764 0.0 0.759943 0.881934 3.5e-05 0.646028 0.0 +Mn Mn2 1 0.00000718 0.50000256 0.00000035 1 1.358083 4.812745 1.535809 4.715 1.200257 4.747531 2.014852 4.59 1.254284 4.780647 1.944678 4.638 0.619941 1.156847 4.715324 2.066883 4.545 +H H3 1 0.23840317 0.36497041 0.90851287 1 0.441391 3.9e-05 0.85125 0.001 0.410048 0.000647 0.914743 0.002 0.420435 0.000428 0.899604 0.001 0.30905 0.40257 0.000856 0.925639 0.002 +H H4 1 0.76161851 0.63503508 0.09148922 1 0.441262 3.9e-05 0.851457 0.001 0.409982 0.000647 0.914824 0.002 0.420368 0.000428 0.899687 0.001 0.309023 0.40251 0.000856 0.925705 0.002 +H H5 1 0.10814490 0.38661666 0.81233318 1 0.431513 -0.000236 0.871165 0.001 0.397765 0.000262 0.939229 0.001 0.409284 9.9e-05 0.922574 0.001 0.300525 0.389495 0.000409 0.951205 0.002 +H H6 1 0.89186530 0.61338141 0.18766892 1 0.431523 -0.000236 0.87114 0.001 0.397783 0.000262 0.939195 0.001 0.409303 9.9e-05 0.922537 0.001 0.300526 0.389517 0.000409 0.951165 0.002 +H H7 1 0.99924508 0.81251998 0.13630253 1 0.431234 -0.000589 0.86631 0.0 0.402423 -0.000524 0.925658 0.0 0.412929 -0.000575 0.910349 0.0 0.298456 0.394724 -0.00046 0.936879 0.0 +H H8 1 0.00075825 0.18748339 0.86370939 1 0.431341 -0.000589 0.866149 0.0 0.402584 -0.000524 0.925432 0.0 0.413089 -0.000575 0.910124 0.0 0.298536 0.394883 -0.00046 0.936658 0.0 +H H9 1 0.96857723 0.96416419 0.13536069 1 0.413755 3.5e-05 0.888924 0.0 0.384122 6.9e-05 0.952803 0.0 0.39395 4.4e-05 0.938286 0.0 0.298258 0.376922 0.000125 0.963484 0.0 +H H10 1 0.03141409 0.03583723 0.86463748 1 0.413794 3.5e-05 0.888906 0.0 0.384146 6.9e-05 0.952787 0.0 0.393973 4.4e-05 0.938272 0.0 0.298291 0.376946 0.000125 0.963469 0.0 +H H11 1 0.54426711 0.43266847 0.11575825 1 0.438087 -5.1e-05 0.845926 0.0 0.406073 -7.4e-05 0.916279 0.0 0.416056 -7.3e-05 0.901553 0.0 0.306193 0.398844 -7.5e-05 0.926941 0.0 +H H12 1 0.45572504 0.56733179 0.88425022 1 0.43819 -5.1e-05 0.84578 0.0 0.406157 -7.4e-05 0.916197 0.0 0.416142 -7.3e-05 0.901469 0.0 0.306231 0.398921 -7.5e-05 0.926872 0.0 +H H13 1 0.68964220 0.35156458 0.12737233 1 0.428163 -0.000608 0.870573 0.0 0.395584 -0.000593 0.937902 0.0 0.405901 -0.000623 0.922747 0.0 0.303075 0.388206 -0.000556 0.948764 0.0 +H H14 1 0.31034379 0.64843252 0.87263379 1 0.428169 -0.000609 0.870523 0.0 0.395627 -0.000593 0.937853 0.0 0.405949 -0.000623 0.922689 0.0 0.303108 0.388249 -0.000556 0.948716 0.0 +H H15 1 0.63489354 0.24216717 0.47861442 1 0.099416 -1e-06 0.968715 0.0 0.107835 3e-06 1.034361 0.0 0.111151 2e-06 1.032245 0.0 0.106641 0.105497 4e-06 1.035804 0.0 +H H16 1 0.36512609 0.75783612 0.52139687 1 0.099282 1e-06 0.968874 0.0 0.107775 3e-06 1.034432 0.0 0.111093 2e-06 1.032316 0.0 0.106593 0.105433 4e-06 1.035875 0.0 +H H17 1 0.75578276 0.33194618 0.67725998 1 0.115493 -0.000164 0.963327 0.0 0.121136 -0.000199 1.030285 0.0 0.124826 -0.000207 1.028259 0.0 0.107691 0.118362 -0.000186 1.032044 0.0 +H H18 1 0.24423242 0.66803793 0.32274789 1 0.115525 -0.000165 0.963376 0.0 0.121176 -0.000199 1.030315 0.0 0.124868 -0.000207 1.028287 0.0 0.107695 0.118389 -0.000186 1.03209 0.0 +H H19 1 0.24963425 0.12583888 0.76080421 1 0.100818 6e-06 0.959197 0.0 0.110207 6.6e-05 1.02203 0.0 0.114136 3.9e-05 1.019113 0.0 0.110181 0.107271 0.0001 1.024393 0.0 +H H20 1 0.75036171 0.87417534 0.23919341 1 0.100766 6e-06 0.959279 0.0 0.110122 6.6e-05 1.022165 0.0 0.114053 3.9e-05 1.019244 0.0 0.110158 0.107185 0.0001 1.024531 0.0 +H H21 1 0.13599410 0.03346409 0.56526199 1 0.107101 3.2e-05 0.965148 0.0 0.114561 5.3e-05 1.032476 0.0 0.118103 3.8e-05 1.030099 0.0 0.107035 0.112005 6.2e-05 1.034252 0.0 +H H22 1 0.86400852 0.96656506 0.43473546 1 0.107001 3.3e-05 0.965351 0.0 0.114474 5.3e-05 1.032666 0.0 0.118007 3.8e-05 1.030294 0.0 0.106999 0.111923 6.2e-05 1.034437 0.0 +H H23 1 0.38022856 0.49333216 0.45414646 1 0.102313 1.8e-05 0.975768 0.0 0.109308 1.6e-05 1.043833 0.0 0.11257 1.3e-05 1.041604 0.0 0.107278 0.106995 1.9e-05 1.045413 0.0 +H H24 1 0.61976980 0.50664365 0.54584340 1 0.102383 1.8e-05 0.97558 0.0 0.109285 1.6e-05 1.043769 0.0 0.112548 1.3e-05 1.041539 0.0 0.107265 0.106972 1.9e-05 1.045349 0.0 +H H25 1 0.29151807 0.40659862 0.25487246 1 0.113077 -0.000147 0.942528 0.0 0.121848 -0.000164 1.003298 0.0 0.125274 -0.000165 1.001506 0.0 0.114387 0.119365 -0.000159 1.00468 0.0 +H H26 1 0.70848019 0.59338040 0.74511779 1 0.113164 -0.000148 0.94243 0.0 0.121943 -0.000164 1.003178 0.0 0.125369 -0.000165 1.001384 0.0 0.114412 0.119459 -0.000159 1.004554 0.0 +H H27 1 0.78842687 0.15700320 0.31423345 1 0.11211 -2.1e-05 0.948682 0.0 0.120758 -5e-06 1.011314 0.0 0.124228 -8e-06 1.00944 0.0 0.113732 0.118254 1e-06 1.012749 0.0 +H H28 1 0.21155936 0.84300152 0.68575842 1 0.112092 -2.1e-05 0.948683 0.0 0.120792 -5e-06 1.011266 0.0 0.124257 -8e-06 1.009397 0.0 0.11373 0.118284 1e-06 1.012711 0.0 +H H29 1 0.88605497 0.23671144 0.51575907 1 0.101918 1.5e-05 0.971538 0.0 0.108772 9e-06 1.039617 0.0 0.111993 9e-06 1.037506 0.0 0.107514 0.106521 8e-06 1.041073 0.0 +H H30 1 0.11394244 0.76328254 0.48423136 1 0.101879 1.5e-05 0.971479 0.0 0.108705 9e-06 1.039624 0.0 0.111921 9e-06 1.037523 0.0 0.107499 0.106465 8e-06 1.041052 0.0 +H H31 1 0.11829474 0.96128325 0.28601209 1 0.41004 3e-06 0.880215 0.0 0.38141 4e-06 0.952013 0.0 0.393702 3e-06 0.937716 0.0 0.302094 0.372773 4e-06 0.961012 0.0 +H H32 1 0.88170131 0.03874162 0.71398924 1 0.410128 4e-06 0.880258 0.0 0.381538 4e-06 0.951973 0.0 0.393828 4e-06 0.93757 0.0 0.302168 0.372903 4e-06 0.960959 0.0 +H H33 1 0.36621779 0.56243008 0.72758475 1 0.408809 -3e-06 0.886777 0.0 0.37834 -6e-06 0.960864 0.0 0.391173 -6e-06 0.944572 0.0 0.302285 0.369325 -6e-06 0.970061 0.0 +H H34 1 0.63376049 0.43755963 0.27241680 1 0.408872 -3e-06 0.886719 0.0 0.378306 -6e-06 0.96098 0.0 0.391139 -6e-06 0.94463 0.0 0.30227 0.369293 -6e-06 0.970171 0.0 +C C35 1 0.32078280 0.07619096 0.39112363 1 0.652126 -4e-06 3.832162 0.0 0.605868 6e-06 4.127782 0.0 0.638014 1e-06 4.120689 0.0 0.22978 0.583757 1.1e-05 4.132526 0.0 +C C36 1 0.67922183 0.92382640 0.60887729 1 0.652051 -4e-06 3.832033 0.0 0.605867 6e-06 4.127616 0.0 0.637985 2e-06 4.120575 0.0 0.22984 0.583755 1.1e-05 4.132358 0.0 +C C37 1 0.38170400 0.13035615 0.51012030 1 -0.071586 -0.000239 3.761343 0.0 -0.050003 4e-06 3.992081 0.0 -0.057313 -3.5e-05 4.016337 0.0 -0.015577 -0.045142 3.8e-05 3.975839 0.0 +C C38 1 0.61830641 0.86966330 0.48988122 1 -0.071475 -0.000233 3.761433 0.0 -0.050039 6e-06 3.992323 0.0 -0.057339 -3.7e-05 4.016588 0.0 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0.023 +O O88 1 0.88416911 0.63276114 0.11056874 1 -0.856789 0.028744 1.94664 0.016 -0.78788 0.036211 2.151438 0.02 -0.813023 0.032844 2.116267 0.018 -0.550592 -0.768924 0.039208 2.176376 0.023 +O O89 1 0.05446746 0.91668854 0.16140493 1 -0.843247 1.6e-05 1.880312 0.0 -0.794364 0.00015 2.047228 0.0 -0.812805 2.1e-05 2.01643 0.0 -0.615713 -0.781397 0.000353 2.069386 0.001 +O O90 1 0.94552992 0.08331921 0.83859917 1 -0.84336 1.6e-05 1.880183 0.0 -0.794556 0.00015 2.047026 0.0 -0.812987 2.1e-05 2.016184 0.0 -0.615832 -0.781593 0.000353 2.069182 0.001 +O O91 1 0.58213310 0.36467394 0.15576550 1 -0.82486 -0.000121 1.87626 0.0 -0.774708 -0.000137 2.051755 0.0 -0.793184 -0.000187 2.020875 0.0 -0.607962 -0.761476 -8e-05 2.073294 0.0 +O O92 1 0.41784729 0.63531468 0.84423764 1 -0.824932 -0.000121 1.876177 0.0 -0.774884 -0.000137 2.051465 0.0 -0.793368 -0.000187 2.020597 0.0 -0.608021 -0.761651 -8e-05 2.073009 0.0 diff --git a/qmof_database/relaxed_structures/qmof-1942bae.cif b/qmof_database/relaxed_structures/qmof-1942bae.cif new file mode 100644 index 0000000000000000000000000000000000000000..6450cf6861c5915d616e6a428aebb9f4cb97ba10 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-1942bae.cif @@ -0,0 +1,197 @@ +# generated using pymatgen +data_CdH11C20(NO2)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 12.22891295 +_cell_length_b 13.39724932 +_cell_length_c 14.52274875 +_cell_angle_alpha 90.00034677 +_cell_angle_beta 90.00011114 +_cell_angle_gamma 112.89918305 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH11C20(NO2)3 +_chemical_formula_sum 'Cd4 H44 C80 N12 O24' +_cell_volume 2191.80534380 +_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 0.45154680 0.06867084 0.10767439 1 1.28335 0 0.780346 0.887777 0 2.171131 0 +Cd Cd1 1 0.04845538 0.43133348 0.60767201 1 1.283297 0 0.780346 0.88781 0 2.171044 0 +Cd Cd2 1 0.54845575 0.93133269 0.89233066 1 1.283398 0 0.780349 0.887767 0 2.171097 0 +Cd Cd3 1 0.95154631 0.56866600 0.39232409 1 1.283384 0 0.780336 0.887788 0 2.17106 0 +H H4 1 0.37124517 0.82585895 0.18026461 1 0.102903 0 0.115154 0.084312 0 1.015501 0 +H H5 1 0.12875609 0.67414327 0.68026369 1 0.102886 0 0.115159 0.084324 0 1.015501 0 +H H6 1 0.62874995 0.17414046 0.81973976 1 0.10287 0 0.115155 0.08436 0 1.015545 0 +H H7 1 0.87124329 0.32585457 0.31973310 1 0.103027 0 0.115152 0.084314 0 1.015539 0 +H H8 1 0.19710569 0.64695637 0.17479944 1 0.117711 0 0.112018 0.125812 0 1.000307 0 +H H9 1 0.30289356 0.85304498 0.67480324 1 0.117506 0 0.112086 0.12583 0 1.000221 0 +H H10 1 0.80288517 0.35304460 0.82519942 1 0.117615 0 0.112055 0.125832 0 1.000249 0 +H H11 1 0.69710499 0.14695285 0.32519768 1 0.117603 0 0.112114 0.125893 0 1.000235 0 +H H12 1 0.00595481 0.80796596 0.02642837 1 0.125488 0 0.114443 0.133497 0 1.00517 0 +H H13 1 0.49405377 0.69203905 0.52643917 1 0.125453 0 0.114387 0.133497 0 1.005146 0 +H H14 1 0.99405027 0.19204566 0.97356498 1 0.125482 0 0.114339 0.133396 0 1.00515 0 +H H15 1 0.50595236 0.30796129 0.47356589 1 0.125499 0 0.114367 0.133427 0 1.005123 0 +H H16 1 0.18727122 0.98101860 0.04113696 1 0.145505 0 0.121355 0.102148 0 0.987466 0 +H H17 1 0.31273910 0.51898655 0.54113892 1 0.145225 0 0.121381 0.10218 0 0.98746 0 +H H18 1 0.81273812 0.01899145 0.95886397 1 0.14535 0 0.121367 0.102165 0 0.987468 0 +H H19 1 0.68726719 0.48101218 0.45885925 1 0.145283 0 0.121397 0.102209 0 0.987496 0 +H H20 1 0.91029718 0.33095170 0.13606957 1 0.087649 0 0.114175 0.12768 0 0.988804 0 +H H21 1 0.58970589 0.16905233 0.63606167 1 0.088075 0 0.114152 0.127571 0 0.988893 0 +H H22 1 0.08970504 0.66905102 0.86393204 1 0.087696 0 0.1142 0.127723 0 0.988781 0 +H H23 1 0.41029367 0.83094793 0.36392824 1 0.087668 0 0.114199 0.127731 0 0.988776 0 +H H24 1 0.73242647 0.15550582 0.13265911 1 0.082611 0 0.116702 0.087346 0 1.002585 0 +H H25 1 0.76758035 0.34449742 0.63265937 1 0.082604 0 0.11673 0.087384 0 1.002572 0 +H H26 1 0.26757985 0.84449694 0.86734181 1 0.082607 0 0.116721 0.08735 0 1.00258 0 +H H27 1 0.23242216 0.65550208 0.36733674 1 0.082613 0 0.116706 0.087361 0 1.002563 0 +H H28 1 0.51791046 0.30434376 0.02947365 1 0.114752 0 0.119378 0.096604 0 1.008172 0 +H H29 1 0.98209425 0.19565694 0.52948100 1 0.114762 0 0.119368 0.096598 0 1.00818 0 +H H30 1 0.48208959 0.69565570 0.97052659 1 0.114724 0 0.119375 0.096616 0 1.008154 0 +H H31 1 0.01791107 0.80434339 0.47052268 1 0.114804 0 0.119405 0.096644 0 1.008121 0 +H H32 1 0.68406687 0.48593102 0.03072405 1 0.113074 0 0.109452 0.122142 0 1.035545 0 +H H33 1 0.81593638 0.01407210 0.53071980 1 0.113021 0 0.109441 0.122173 0 1.035486 0 +H H34 1 0.31593467 0.51407008 0.96927825 1 0.11308 0 0.10943 0.122166 0 1.035485 0 +H H35 1 0.18406796 0.98592983 0.46927699 1 0.113125 0 0.109478 0.122196 0 1.035488 0 +H H36 1 0.64714963 0.93498252 0.32390255 1 0.111939 0 0.111776 0.124689 0 1.0129 0 +H H37 1 0.85284694 0.56501712 0.82390277 1 0.111953 0 0.111784 0.124738 0 1.012949 0 +H H38 1 0.35285008 0.06501613 0.67610044 1 0.111874 0 0.111811 0.124814 0 1.012816 0 +H H39 1 0.14714949 0.43498150 0.17609747 1 0.111981 0 0.111782 0.124701 0 1.012906 0 +H H40 1 0.79654340 0.70793017 0.13145500 1 0.132411 0 0.105856 0.112396 0 1.035143 0 +H H41 1 0.70345533 0.79207186 0.63145830 1 0.132485 0 0.105868 0.112375 0 1.035096 0 +H H42 1 0.20346195 0.29207419 0.86854523 1 0.132403 0 0.105864 0.112403 0 1.035127 0 +H H43 1 0.29655151 0.20793413 0.36854331 1 0.132461 0 0.105877 0.112397 0 1.035058 0 +H H44 1 0.68954624 0.81282615 0.05770333 1 0.100124 0 0.105817 0.122435 0 1.028705 0 +H H45 1 0.81045668 0.68717851 0.55770622 1 0.100153 0 0.105858 0.122494 0 1.028721 0 +H H46 1 0.31045680 0.18717657 0.94229760 1 0.100196 0 0.105832 0.122479 0 1.028668 0 +H H47 1 0.18954834 0.31282504 0.44229608 1 0.099843 0 0.105821 0.122448 0 1.028702 0 +C C48 1 0.28857169 0.81784484 0.14670201 1 0.437298 0 0.045512 0.093986 0 3.972059 0 +C C49 1 0.21142985 0.68215630 0.64670402 1 0.437512 0 0.04551 0.093914 0 3.972114 0 +C C50 1 0.71142410 0.18215619 0.85329754 1 0.437215 0 0.045517 0.093922 0 3.972099 0 +C C51 1 0.78857132 0.31783996 0.35329346 1 0.437309 0 0.045496 0.093971 0 3.971964 0 +C C52 1 0.19284944 0.71898747 0.14303293 1 0.02671 0 -0.071959 -0.161233 0 3.892379 0 +C C53 1 0.30715242 0.78101444 0.64303702 1 0.027015 0 -0.071991 -0.161155 0 3.89221 0 +C C54 1 0.80714340 0.28101433 0.85696593 1 0.026704 0 -0.072042 -0.161305 0 3.892378 0 +C C55 1 0.69285107 0.21898346 0.35696390 1 0.026821 0 -0.072039 -0.161236 0 3.892211 0 +C C56 1 0.08834239 0.71286765 0.09820316 1 0.102613 0 0.029023 0.184467 0 4.070685 0 +C C57 1 0.41165905 0.78713548 0.59820815 1 0.102409 0 0.028979 0.18442 0 4.070758 0 +C C58 1 0.91165508 0.28713743 0.90179364 1 0.102408 0 0.029049 0.184496 0 4.070631 0 +C C59 1 0.58834182 0.21286399 0.40179278 1 0.102479 0 0.029058 0.184439 0 4.070589 0 +C C60 1 0.08522805 0.80903118 0.06118563 1 0.015837 0 -0.07074 -0.166016 0 3.886916 0 +C C61 1 0.41477761 0.69097248 0.56119078 1 0.01593 0 -0.070557 -0.165785 0 3.886584 0 +C C62 1 0.91477289 0.19097636 0.93881047 1 0.016023 0 -0.070501 -0.165697 0 3.886477 0 +C C63 1 0.58522770 0.30902785 0.43881014 1 0.015925 0 -0.070536 -0.16573 0 3.886576 0 +C C64 1 0.18519010 0.90450068 0.06866390 1 0.410577 0 0.048959 0.094516 0 3.948929 0 +C C65 1 0.31481691 0.59550226 0.56866698 1 0.410751 0 0.048854 0.094297 0 3.948755 0 +C C66 1 0.81481230 0.09550446 0.93133633 1 0.410773 0 0.048872 0.094336 0 3.948892 0 +C C67 1 0.68518807 0.40449726 0.43133256 1 0.410639 0 0.048816 0.094304 0 3.948975 0 +C C68 1 0.99145158 0.61227140 0.09041308 1 0.160783 0 -0.011899 -0.0377 0 4.012688 0 +C C69 1 0.50854440 0.88772621 0.59041590 1 0.159859 0 -0.011937 -0.037867 0 4.012605 0 +C C70 1 0.00854324 0.38773123 0.90958578 1 0.160193 0 -0.011994 -0.0378 0 4.012658 0 +C C71 1 0.49145001 0.11226754 0.40958227 1 0.159974 0 -0.011976 -0.037872 0 4.012858 0 +C C72 1 0.90937027 0.52426953 0.08557966 1 -0.432144 0 -0.020634 -0.075803 0 4.019965 0 +C C73 1 0.59063528 0.97573541 0.58557002 1 -0.431194 0 -0.020586 -0.075677 0 4.019676 0 +C C74 1 0.09063079 0.47573237 0.91442539 1 -0.431608 0 -0.020581 -0.075772 0 4.019866 0 +C C75 1 0.40936892 0.02426814 0.41441506 1 -0.431225 0 -0.020595 -0.075613 0 4.019918 0 +C C76 1 0.81224700 0.42340265 0.08297718 1 0.061036 0 0.023848 0.178375 0 4.083965 0 +C C77 1 0.68775145 0.07659845 0.58296824 1 0.061375 0 0.023764 0.178256 0 4.084093 0 +C C78 1 0.18775275 0.57660004 0.91702719 1 0.061003 0 0.023792 0.17832 0 4.084069 0 +C C79 1 0.31224464 0.92339936 0.41701960 1 0.061043 0 0.023818 0.178254 0 4.084132 0 +C C80 1 0.82476210 0.32801143 0.11200655 1 0.045726 0 -0.07323 -0.171503 0 3.921366 0 +C C81 1 0.67524082 0.17199239 0.61200019 1 0.045328 0 -0.073162 -0.171297 0 3.921297 0 +C C82 1 0.17524045 0.67199209 0.88799713 1 0.045663 0 -0.073222 -0.171523 0 3.921356 0 +C C83 1 0.32475971 0.82800628 0.38799110 1 0.045781 0 -0.073185 -0.1715 0 3.92137 0 +C C84 1 0.72661661 0.23074652 0.10966849 1 0.481789 0 0.046437 0.09017 0 3.979024 0 +C C85 1 0.77338611 0.26925486 0.60966558 1 0.481922 0 0.046416 0.090109 0 3.979064 0 +C C86 1 0.27338609 0.76925540 0.89033450 1 0.481854 0 0.046426 0.090217 0 3.978953 0 +C C87 1 0.22661327 0.73074298 0.39032983 1 0.481756 0 0.046399 0.090138 0 3.979041 0 +C C88 1 0.60653791 0.31365765 0.05180286 1 0.5095 0 0.050299 0.099055 0 3.938041 0 +C C89 1 0.89346596 0.18634485 0.55180381 1 0.509402 0 0.050272 0.099045 0 3.938135 0 +C C90 1 0.39346363 0.68634344 0.94819945 1 0.509468 0 0.050301 0.099084 0 3.937936 0 +C C91 1 0.10653723 0.81365626 0.44819504 1 0.50903 0 0.050286 0.099068 0 3.938018 0 +C C92 1 0.69945189 0.41461899 0.05221705 1 -0.002783 0 -0.073077 -0.158198 0 3.872243 0 +C C93 1 0.80055067 0.08538431 0.55221247 1 -0.00291 0 -0.072996 -0.158197 0 3.872203 0 +C C94 1 0.30054801 0.58538209 0.94778595 1 -0.002684 0 -0.07302 -0.158208 0 3.872133 0 +C C95 1 0.19945136 0.91461599 0.44778157 1 -0.002774 0 -0.073099 -0.158246 0 3.872285 0 +C C96 1 0.59394285 0.94273835 0.14539569 1 1.534964 0 0.194707 0.55679 0 4.251856 0 +C C97 1 0.90605313 0.55725893 0.64539457 1 1.535068 0 0.194716 0.556875 0 4.252005 0 +C C98 1 0.40605257 0.05725783 0.85460799 1 1.535134 0 0.194627 0.556641 0 4.252158 0 +C C99 1 0.09394229 0.44273725 0.35460429 1 1.534986 0 0.194714 0.556786 0 4.251955 0 +C C100 1 0.66118745 0.88023505 0.18615783 1 -0.021309 0 -0.018337 -0.019537 0 3.972775 0 +C C101 1 0.83880762 0.61976177 0.68615764 1 -0.02127 0 -0.018369 -0.019552 0 3.972441 0 +C C102 1 0.33880879 0.11976114 0.81384517 1 -0.021415 0 -0.018341 -0.01951 0 3.972656 0 +C C103 1 0.16119243 0.38023770 0.31384329 1 -0.021294 0 -0.018376 -0.019644 0 3.972606 0 +C C104 1 0.68035258 0.88579500 0.28145593 1 0.059876 0 -0.083957 -0.162218 0 3.971655 0 +C C105 1 0.81964007 0.61419939 0.78145706 1 0.05987 0 -0.083946 -0.162257 0 3.971465 0 +C C106 1 0.31964497 0.11420040 0.71854568 1 0.05996 0 -0.084029 -0.162411 0 3.971543 0 +C C107 1 0.18035882 0.38579925 0.21854387 1 0.059855 0 -0.084013 -0.162218 0 3.971498 0 +C C108 1 0.74307036 0.82934995 0.31987348 1 0.120181 0 0.079638 0.049982 0 3.96564 0 +C C109 1 0.75691857 0.67064312 0.81987551 1 0.119973 0 0.079654 0.050018 0 3.965654 0 +C C110 1 0.25692820 0.17064788 0.68012744 1 0.120223 0 0.079632 0.049979 0 3.965601 0 +C C111 1 0.24307670 0.32935468 0.18012473 1 0.120116 0 0.079618 0.049866 0 3.965665 0 +C C112 1 0.78576641 0.76414281 0.26803260 1 0.041742 0 -0.001382 -0.046437 0 3.92214 0 +C C113 1 0.71422485 0.73585226 0.76803423 1 0.04234 0 -0.001452 -0.046644 0 3.922298 0 +C C114 1 0.21423480 0.23585747 0.73196901 1 0.041746 0 -0.001337 -0.04635 0 3.922097 0 +C C115 1 0.28577355 0.26414719 0.23196601 1 0.042169 0 -0.001394 -0.046336 0 3.922114 0 +C C116 1 0.76510422 0.75915402 0.17295140 1 -0.025691 0 -0.075918 -0.07712 0 3.926439 0 +C C117 1 0.73489341 0.74084513 0.67295446 1 -0.025947 0 -0.075871 -0.076939 0 3.926331 0 +C C118 1 0.23489848 0.24084789 0.82705022 1 -0.025705 0 -0.075921 -0.077094 0 3.926407 0 +C C119 1 0.26511194 0.25915923 0.32704715 1 -0.026099 0 -0.075938 -0.077156 0 3.926339 0 +C C120 1 0.70430203 0.81681956 0.13197855 1 -0.015423 0 -0.077343 -0.085296 0 3.913879 0 +C C121 1 0.79569554 0.68318165 0.63198139 1 -0.015557 0 -0.077418 -0.085474 0 3.913941 0 +C C122 1 0.29569835 0.18318071 0.86802307 1 -0.015555 0 -0.077359 -0.085381 0 3.913896 0 +C C123 1 0.20430865 0.31682189 0.36802091 1 -0.015095 0 -0.077329 -0.085274 0 3.913811 0 +C C124 1 0.84386361 0.69600969 0.31281531 1 1.59451 0 0.186973 0.55462 0 4.26553 0 +C C125 1 0.65612807 0.80398416 0.81281653 1 1.594497 0 0.187037 0.554877 0 4.265002 0 +C C126 1 0.15613576 0.30398815 0.68718562 1 1.594558 0 0.186949 0.554572 0 4.265704 0 +C C127 1 0.34386653 0.19601202 0.18718440 1 1.594495 0 0.187033 0.554724 0 4.265464 0 +N N128 1 0.28574485 0.90899245 0.10992616 1 -1.199827 0 -0.329151 -0.23412 0 3.509694 0 +N N129 1 0.21425928 0.59100920 0.60992630 1 -1.200015 0 -0.329148 -0.234053 0 3.509525 0 +N N130 1 0.71425471 0.09100782 0.89007752 1 -1.199628 0 -0.329117 -0.23402 0 3.509595 0 +N N131 1 0.78574488 0.40899031 0.39007188 1 -1.199828 0 -0.329171 -0.234157 0 3.50958 0 +N N132 1 0.61931103 0.22306537 0.08024833 1 -1.22452 0 -0.327304 -0.233187 0 3.510109 0 +N N133 1 0.88069432 0.27693659 0.58025046 1 -1.224681 0 -0.327347 -0.23322 0 3.510156 0 +N N134 1 0.38069216 0.77693574 0.91975466 1 -1.2246 0 -0.327346 -0.233277 0 3.510097 0 +N N135 1 0.11930853 0.72306372 0.41974909 1 -1.224253 0 -0.327324 -0.233223 0 3.510186 0 +N N136 1 0.76719821 0.84434675 0.41909856 1 0.375959 0 0.060975 0.527659 0 4.215544 0 +N N137 1 0.73279576 0.65564804 0.91909978 1 0.375733 0 0.061114 0.527716 0 4.215974 0 +N N138 1 0.23280117 0.15565109 0.58090305 1 0.375933 0 0.060996 0.527674 0 4.2156 0 +N N139 1 0.26720280 0.34434979 0.08090046 1 0.375907 0 0.061108 0.527735 0 4.215898 0 +O O140 1 0.55636648 0.99555173 0.20204899 1 -1.159509 0 -0.33226 -0.562311 0 2.227657 0 +O O141 1 0.94362951 0.50444523 0.70204627 1 -1.159522 0 -0.332255 -0.562334 0 2.227783 0 +O O142 1 0.44362663 0.00444281 0.79795538 1 -1.159511 0 -0.332201 -0.562213 0 2.227788 0 +O O143 1 0.05636789 0.49555178 0.29795190 1 -1.159438 0 -0.33226 -0.562281 0 2.227734 0 +O O144 1 0.57653332 0.94065152 0.05927974 1 -1.178443 0 -0.333945 -0.58848 0 2.314199 0 +O O145 1 0.92346229 0.55934340 0.55927866 1 -1.17851 0 -0.333993 -0.588538 0 2.314144 0 +O O146 1 0.42346393 0.05934710 0.94072394 1 -1.178612 0 -0.333916 -0.588391 0 2.314207 0 +O O147 1 0.07653048 0.44065034 0.44072088 1 -1.178512 0 -0.333923 -0.588453 0 2.314146 0 +O O148 1 0.68022685 0.81590425 0.47135161 1 -0.467084 0 -0.1119 -0.333718 0 2.004048 0 +O O149 1 0.81976989 0.68409103 0.97134899 1 -0.466919 0 -0.111957 -0.333754 0 2.004368 0 +O O150 1 0.31977234 0.18409117 0.52865001 1 -0.467013 0 -0.111934 -0.333776 0 2.00415 0 +O O151 1 0.18022964 0.31590520 0.02864918 1 -0.466974 0 -0.111975 -0.333796 0 2.004354 0 +O O152 1 0.87184166 0.89111738 0.44395564 1 -0.445232 0 -0.119844 -0.325319 0 1.928367 0 +O O153 1 0.62815347 0.60888006 0.94395918 1 -0.445248 0 -0.119879 -0.325301 0 1.928385 0 +O O154 1 0.12815723 0.10888127 0.55604597 1 -0.445254 0 -0.119807 -0.325245 0 1.928336 0 +O O155 1 0.37184576 0.39111939 0.05604243 1 -0.445327 0 -0.119853 -0.325265 0 1.928331 0 +O O156 1 0.81439594 0.66485105 0.39556399 1 -1.170693 0 -0.337798 -0.579323 0 2.195925 0 +O O157 1 0.68559541 0.83514351 0.89556681 1 -1.170678 0 -0.337843 -0.579426 0 2.195745 0 +O O158 1 0.18559929 0.33514271 0.60443556 1 -1.170719 0 -0.3378 -0.579329 0 2.195975 0 +O O159 1 0.31439952 0.16485348 0.10443411 1 -1.170709 0 -0.337792 -0.579356 0 2.195974 0 +O O160 1 0.91717425 0.67166033 0.26581662 1 -1.153964 0 -0.322165 -0.538976 0 2.200185 0 +O O161 1 0.58281599 0.82833228 0.76581786 1 -1.154048 0 -0.322185 -0.539025 0 2.199862 0 +O O162 1 0.08282711 0.32833834 0.73418637 1 -1.153884 0 -0.322178 -0.538994 0 2.200213 0 +O O163 1 0.41717711 0.17166226 0.23418307 1 -1.153916 0 -0.322192 -0.539016 0 2.200156 0 diff --git a/qmof_database/relaxed_structures/qmof-1a947f4.cif b/qmof_database/relaxed_structures/qmof-1a947f4.cif new file mode 100644 index 0000000000000000000000000000000000000000..6984e2e8791a96cf5627ccd342d98d232f0770aa --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-1a947f4.cif @@ -0,0 +1,179 @@ +# generated using pymatgen +data_CdH24C33(NO3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.53014710 +_cell_length_b 12.35958680 +_cell_length_c 13.76106447 +_cell_angle_alpha 67.13423235 +_cell_angle_beta 83.89028185 +_cell_angle_gamma 83.74424479 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH24C33(NO3)2 +_chemical_formula_sum 'Cd2 H48 C66 N4 O12' +_cell_volume 1325.59070565 +_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 0.46703719 0.35337507 0.50149802 1 0 1.136022 0 1.711392 0 0 0.945306 0 2.163496 0 0 1.002545 0 2.110154 0 0 0.774048 0.904675 0 2.199969 0 +Cd Cd1 1 0.53296579 0.64662607 0.49850220 1 0 1.135993 0 1.711423 0 0 0.945268 0 2.163545 0 0 1.002506 0 2.110203 0 0 0.774045 0.904641 0 2.200024 0 +H H2 1 0.34514409 0.62091338 0.91812674 1 0 0.079872 0 0.984142 0 0 0.086551 0 1.058662 0 0 0.089433 0 1.056166 0 0 0.096499 0.084441 0 1.060496 0 +H H3 1 0.65485435 0.37908599 0.08187299 1 0 0.079891 0 0.984158 0 0 0.086576 0 1.058676 0 0 0.089458 0 1.056179 0 0 0.096507 0.084467 0 1.060512 0 +H H4 1 0.10635260 0.63430663 0.03529098 1 0 0.104106 0 0.963108 0 0 0.114249 0 1.027565 0 0 0.117363 0 1.026736 0 0 0.10136 0.11208 0 1.028227 0 +H H5 1 0.89364593 0.36569186 0.96470904 1 0 0.104067 0 0.963122 0 0 0.114221 0 1.027578 0 0 0.117336 0 1.026746 0 0 0.101354 0.112053 0 1.028238 0 +H H6 1 0.81209430 0.68514480 0.78133129 1 0 0.111053 0 0.978091 0 0 0.120838 0 1.041263 0 0 0.124409 0 1.039635 0 0 0.102529 0.118257 0 1.042563 0 +H H7 1 0.18790295 0.31485457 0.21866852 1 0 0.111054 0 0.978138 0 0 0.120863 0 1.041281 0 0 0.124429 0 1.039657 0 0 0.102524 0.118288 0 1.042572 0 +H H8 1 0.05053929 0.67114025 0.66791129 1 0 0.099037 0 0.957417 0 0 0.10784 0 1.021122 0 0 0.111361 0 1.017924 0 0 0.103569 0.105263 0 1.023471 0 +H H9 1 0.94945889 0.32886176 0.33208897 1 0 0.099036 0 0.95741 0 0 0.107842 0 1.021115 0 0 0.111363 0 1.017916 0 0 0.103566 0.105265 0 1.023459 0 +H H10 1 0.63452012 0.61488354 0.93596797 1 0 0.063547 0 0.930392 0 0 0.075531 0 0.9995 0 0 0.07616 0 0.997678 0 0 0.102819 0.074997 0 1.000971 0 +H H11 1 0.36547868 0.38511231 0.06403369 1 0 0.063554 0 0.930424 0 0 0.075546 0 0.999535 0 0 0.076175 0 0.997716 0 0 0.102819 0.075019 0 1.000999 0 +H H12 1 0.66200937 0.76826866 0.87278294 1 0 0.053754 0 0.9455 0 0 0.066977 0 1.013085 0 0 0.067126 0 1.012418 0 0 0.100242 0.066888 0 1.013551 0 +H H13 1 0.33798710 0.23172720 0.12722034 1 0 0.053723 0 0.945567 0 0 0.066969 0 1.013131 0 0 0.067122 0 1.012463 0 0 0.10024 0.066881 0 1.013602 0 +H H14 1 0.44792800 0.55016189 0.09109684 1 0 0.092299 0 0.966409 0 0 0.101415 0 1.033223 0 0 0.104262 0 1.031579 0 0 0.09886 0.099318 0 1.034556 0 +H H15 1 0.55207092 0.44983309 0.90890730 1 0 0.092218 0 0.966388 0 0 0.101349 0 1.033195 0 0 0.104198 0 1.03155 0 0 0.098833 0.099254 0 1.034524 0 +H H16 1 0.25934413 0.59698969 0.21829809 1 0 0.095762 0 0.97743 0 0 0.107681 0 1.036047 0 0 0.11034 0 1.035184 0 0 0.102591 0.105706 0 1.036855 0 +H H17 1 0.74065343 0.40300705 0.78170553 1 0 0.095784 0 0.97744 0 0 0.10767 0 1.036084 0 0 0.110326 0 1.035226 0 0 0.102607 0.105694 0 1.036893 0 +H H18 1 0.45489752 0.93305304 0.12687160 1 0 0.078461 0 0.991115 0 0 0.087162 0 1.061049 0 0 0.089388 0 1.060785 0 0 0.093719 0.085644 0 1.061143 0 +H H19 1 0.54510115 0.06694368 0.87312686 1 0 0.078574 0 0.990988 0 0 0.087237 0 1.060995 0 0 0.089453 0 1.060759 0 0 0.093745 0.085729 0 1.061051 0 +H H20 1 0.63323836 0.88950785 0.99281369 1 0 0.083094 0 0.960006 0 0 0.096466 0 1.021055 0 0 0.099233 0 1.019351 0 0 0.096346 0.094418 0 1.022435 0 +H H21 1 0.36675806 0.11048799 0.00718597 1 0 0.08304 0 0.960075 0 0 0.096415 0 1.02111 0 0 0.0992 0 1.019384 0 0 0.096316 0.09435 0 1.022516 0 +H H22 1 0.02269565 0.67972996 0.50070350 1 0 0.105763 0 0.947889 0 0 0.117976 0 1.006939 0 0 0.120811 0 1.005165 0 0 0.10723 0.115841 0 1.008406 0 +H H23 1 0.97730727 0.32027208 0.49929787 1 0 0.105717 0 0.947927 0 0 0.117975 0 1.006918 0 0 0.120815 0 1.005141 0 0 0.107222 0.115838 0 1.008386 0 +H H24 1 0.93059895 0.88934404 0.45879137 1 0 0.088576 0 0.944778 0 0 0.103331 0 0.998767 0 0 0.106252 0 0.997441 0 0 0.1003 0.101228 0 0.999795 0 +H H25 1 0.06940267 0.11065886 0.54120761 1 0 0.088572 0 0.94478 0 0 0.10331 0 0.998788 0 0 0.106234 0 0.997458 0 0 0.100286 0.101205 0 0.999822 0 +H H26 1 0.03194597 0.04381342 0.28872489 1 0 0.086873 0 0.950812 0 0 0.099216 0 1.007548 0 0 0.101445 0 1.00764 0 0 0.097073 0.097611 0 1.007541 0 +H H27 1 0.96805345 0.95618771 0.71127342 1 0 0.086874 0 0.950849 0 0 0.099214 0 1.007588 0 0 0.101441 0 1.007682 0 0 0.097085 0.097606 0 1.007583 0 +H H28 1 0.21481905 0.98456069 0.16427299 1 0 0.080569 0 0.962975 0 0 0.092963 0 1.024763 0 0 0.096116 0 1.022775 0 0 0.093996 0.090684 0 1.026283 0 +H H29 1 0.78517828 0.01543779 0.83572567 1 0 0.080526 0 0.962993 0 0 0.092985 0 1.024697 0 0 0.096145 0 1.022701 0 0 0.094005 0.090703 0 1.026218 0 +H H30 1 0.68057831 0.11727214 0.49466287 1 0 0.079042 0 0.927964 0 0 0.08869 0 0.98813 0 0 0.090711 0 0.987055 0 0 0.117779 0.087068 0 0.989046 0 +H H31 1 0.31942229 0.88272900 0.50533535 1 0 0.079018 0 0.927937 0 0 0.088697 0 0.98808 0 0 0.090722 0 0.986993 0 0 0.117788 0.087078 0 0.988999 0 +H H32 1 0.68094615 0.89517907 0.58780627 1 0 0.117675 0 0.947834 0 0 0.129348 0 1.003745 0 0 0.13277 0 1.002418 0 0 0.109577 0.126787 0 1.004958 0 +H H33 1 0.31905445 0.10482206 0.41219195 1 0 0.117688 0 0.947852 0 0 0.129363 0 1.003759 0 0 0.132775 0 1.002446 0 0 0.109583 0.126805 0 1.004969 0 +H H34 1 0.49326977 0.81246673 0.74481053 1 0 0.108918 0 0.982447 0 0 0.118244 0 1.043807 0 0 0.121163 0 1.042079 0 0 0.108091 0.116065 0 1.045182 0 +H H35 1 0.50673314 0.18753530 0.25519011 1 0 0.108929 0 0.982452 0 0 0.11828 0 1.043785 0 0 0.121202 0 1.042053 0 0 0.108083 0.116101 0 1.045158 0 +H H36 1 0.28613351 0.84800539 0.87641920 1 0 0.098949 0 0.969346 0 0 0.109938 0 1.030478 0 0 0.111657 0 1.031841 0 0 0.102092 0.108647 0 1.02966 0 +H H37 1 0.71387073 0.15199488 0.12358052 1 0 0.098945 0 0.969395 0 0 0.109942 0 1.03052 0 0 0.111655 0 1.031883 0 0 0.102097 0.108652 0 1.029698 0 +H H38 1 0.11198419 0.98793462 0.93519919 1 0 0.088087 0 0.945819 0 0 0.101038 0 1.005722 0 0 0.103872 0 1.004298 0 0 0.101008 0.098945 0 1.006866 0 +H H39 1 0.88801760 0.01206652 0.06479967 1 0 0.088062 0 0.945833 0 0 0.101022 0 1.005732 0 0 0.103849 0 1.004313 0 0 0.101001 0.098929 0 1.006873 0 +H H40 1 0.01698725 0.19604691 0.90933823 1 0 0.092778 0 0.932924 0 0 0.105932 0 0.992725 0 0 0.108551 0 0.990841 0 0 0.107095 0.104028 0 0.994112 0 +H H41 1 0.98301325 0.80395510 0.09065897 1 0 0.092769 0 0.932939 0 0 0.105908 0 0.99275 0 0 0.108543 0 0.990835 0 0 0.107083 0.104005 0 0.994138 0 +H H42 1 0.03790813 0.41233978 0.80335288 1 0 0.103563 0 0.951284 0 0 0.113389 0 1.014109 0 0 0.115927 0 1.013446 0 0 0.108905 0.111545 0 1.014772 0 +H H43 1 0.96209001 0.58766223 0.19664376 1 0 0.103545 0 0.951261 0 0 0.113364 0 1.014097 0 0 0.115902 0 1.013434 0 0 0.108885 0.11152 0 1.014762 0 +H H44 1 0.22217954 0.47526339 0.64207047 1 0 0.090027 0 0.94967 0 0 0.097465 0 1.013834 0 0 0.099863 0 1.011505 0 0 0.118662 0.095593 0 1.015689 0 +H H45 1 0.77782224 0.52473774 0.35792766 1 0 0.090103 0 0.949615 0 0 0.097501 0 1.01382 0 0 0.099904 0 1.011492 0 0 0.118682 0.095628 0 1.015678 0 +H H46 1 0.36032113 0.33467808 0.33855266 1 0 0.399185 0 0.921667 0 0 0.36768 0 0.98774 0 0 0.379511 0 0.9707 0 0 0.272241 0.359376 0 0.999659 0 +H H47 1 0.63967706 0.66532394 0.66144833 1 0 0.399163 0 0.921696 0 0 0.367667 0 0.987753 0 0 0.379498 0 0.970713 0 0 0.272241 0.359358 0 0.999681 0 +H H48 1 0.21416015 0.38506551 0.39557528 1 0 0.401457 0 0.915916 0 0 0.370554 0 0.981297 0 0 0.381912 0 0.964935 0 0 0.275487 0.362592 0 0.992716 0 +H H49 1 0.78583813 0.61493563 0.60442601 1 0 0.401466 0 0.915915 0 0 0.370575 0 0.98127 0 0 0.381934 0 0.964907 0 0 0.2755 0.362611 0 0.992694 0 +C C50 1 0.35878624 0.64102480 0.71508146 1 0 0.647687 0 3.921346 0 0 0.596845 0 4.215791 0 0 0.632304 0 4.207851 0 0 0.203633 0.572868 0 4.220329 0 +C C51 1 0.64121085 0.35897633 0.28491846 1 0 0.647673 0 3.92123 0 0 0.596835 0 4.215662 0 0 0.632295 0 4.207719 0 0 0.203628 0.572865 0 4.220193 0 +C C52 1 0.21385179 0.64553004 0.78510530 1 0 -0.106045 0 3.789404 0 0 -0.087377 0 4.028363 0 0 -0.098472 0 4.052259 0 0 -0.03745 -0.080266 0 4.012242 0 +C C53 1 0.78614529 0.35447110 0.21489462 1 0 -0.106107 0 3.789341 0 0 -0.087421 0 4.028281 0 0 -0.098516 0 4.052176 0 0 -0.037463 -0.080312 0 4.012168 0 +C C54 1 0.22764911 0.63483328 0.88927216 1 0 -0.048489 0 3.788131 0 0 -0.072501 0 4.040468 0 0 -0.068447 0 4.058738 0 0 -0.089343 -0.074866 0 4.027964 0 +C C55 1 0.77234925 0.36516697 0.11072799 1 0 -0.048426 0 3.788263 0 0 -0.072452 0 4.04059 0 0 -0.068397 0 4.058861 0 0 -0.089306 -0.074829 0 4.0281 0 +C C56 1 0.09534566 0.64299898 0.95437198 1 0 -0.191907 0 3.754477 0 0 -0.21249 0 4.009743 0 0 -0.219403 0 4.02858 0 0 -0.10798 -0.207992 0 3.997062 0 +C C57 1 0.90465153 0.35700127 0.04562897 1 0 -0.191919 0 3.754643 0 0 -0.212525 0 4.009899 0 0 -0.219438 0 4.028735 0 0 -0.108019 -0.208019 0 3.997217 0 +C C58 1 0.94415089 0.66261136 0.91611558 1 0 0.284547 0 3.816931 0 0 0.275264 0 4.072541 0 0 0.28868 0 4.088174 0 0 0.084726 0.266175 0 4.06175 0 +C C59 1 0.05584637 0.33738801 0.08388423 1 0 0.284471 0 3.817044 0 0 0.275239 0 4.072608 0 0 0.288656 0 4.088238 0 0 0.084703 0.266144 0 4.061822 0 +C C60 1 0.92760635 0.67162151 0.81273544 1 0 -0.224785 0 3.762748 0 0 -0.241606 0 4.011192 0 0 -0.249703 0 4.031009 0 0 -0.11517 -0.236228 0 3.997825 0 +C C61 1 0.07239084 0.32837874 0.18726552 1 0 -0.22476 0 3.762808 0 0 -0.241618 0 4.011232 0 0 -0.249708 0 4.031048 0 0 -0.11516 -0.23625 0 3.997868 0 +C C62 1 0.06254541 0.66322600 0.74842730 1 0 -0.03653 0 3.75276 0 0 -0.057204 0 3.99743 0 0 -0.05284 0 4.015162 0 0 -0.083684 -0.059764 0 3.98527 0 +C C63 1 0.93745275 0.33677601 0.25157151 1 0 -0.036544 0 3.752677 0 0 -0.057224 0 3.997346 0 0 -0.052861 0 4.015076 0 0 -0.083723 -0.059781 0 3.985182 0 +C C64 1 0.66427122 0.69247232 0.94901800 1 0 0.05703 0 3.645119 0 0 -0.009133 0 3.910198 0 0 0.000584 0 3.913062 0 0 -0.061749 -0.015784 0 3.908168 0 +C C65 1 0.33572650 0.30752265 0.05098405 1 0 0.057025 0 3.645155 0 0 -0.009172 0 3.910271 0 0 0.000538 0 3.913145 0 0 -0.061743 -0.01583 0 3.908244 0 +C C66 1 0.55155380 0.71776850 0.03012817 1 0 0.05003 0 3.771822 0 0 0.069591 0 4.009714 0 0 0.06823 0 4.033799 0 0 -0.019558 0.070466 0 3.993411 0 +C C67 1 0.44844401 0.28222559 0.96987419 1 0 0.050003 0 3.771502 0 0 0.069536 0 4.009455 0 0 0.068174 0 4.033546 0 0 -0.019628 0.070405 0 3.99316 0 +C C68 1 0.44656863 0.63624033 0.09592419 1 0 -0.097544 0 3.740859 0 0 -0.115812 0 3.984891 0 0 -0.118671 0 4.00739 0 0 -0.088535 -0.113762 0 3.969627 0 +C C69 1 0.55342920 0.36375377 0.90408034 1 0 -0.097442 0 3.740577 0 0 -0.115704 0 3.98459 0 0 -0.118563 0 4.007088 0 0 -0.08848 -0.113651 0 3.969324 0 +C C70 1 0.34153144 0.66190385 0.17025262 1 0 -0.104913 0 3.718267 0 0 -0.123701 0 3.963031 0 0 -0.12636 0 3.98437 0 0 -0.092465 -0.121845 0 3.948571 0 +C C71 1 0.65846864 0.33809113 0.82974999 1 0 -0.104835 0 3.718251 0 0 -0.123601 0 3.963006 0 0 -0.126259 0 3.984343 0 0 -0.0924 -0.121747 0 3.948547 0 +C C72 1 0.34082459 0.76928057 0.18345798 1 0 0.052433 0 3.766448 0 0 0.065795 0 4.001988 0 0 0.065638 0 4.025944 0 0 -0.010179 0.065886 0 3.985712 0 +C C73 1 0.65917403 0.23071705 0.81654307 1 0 0.052323 0 3.766597 0 0 0.065717 0 4.002095 0 0 0.065562 0 4.026043 0 0 -0.010234 0.065805 0 3.985818 0 +C C74 1 0.44810109 0.85033676 0.11725580 1 0 -0.11744 0 3.763553 0 0 -0.136561 0 4.013119 0 0 -0.139358 0 4.035549 0 0 -0.09696 -0.134542 0 3.997804 0 +C C75 1 0.55189760 0.14965996 0.88274339 1 0 -0.117567 0 3.763568 0 0 -0.136704 0 4.013149 0 0 -0.139504 0 4.035579 0 0 -0.097022 -0.13467 0 3.997829 0 +C C76 1 0.55015171 0.82541213 0.04182301 1 0 -0.102389 0 3.767698 0 0 -0.123882 0 4.016437 0 0 -0.125794 0 4.038001 0 0 -0.092912 -0.122448 0 4.001774 0 +C C77 1 0.44984600 0.17458283 0.95817832 1 0 -0.102294 0 3.767442 0 0 -0.123757 0 4.016158 0 0 -0.125682 0 4.037716 0 0 -0.092864 -0.122317 0 4.001512 0 +C C78 1 0.23183161 0.79914664 0.26234136 1 0 0.027515 0 3.754123 0 0 0.033636 0 3.98987 0 0 0.03451 0 4.013901 0 0 -0.009319 0.033142 0 3.973559 0 +C C79 1 0.76816810 0.20085185 0.73765930 1 0 0.027581 0 3.753971 0 0 0.033683 0 3.989747 0 0 0.03456 0 4.013772 0 0 -0.009306 0.033186 0 3.973431 0 +C C80 1 0.17636453 0.71393214 0.35967136 1 0 -0.095406 0 3.698995 0 0 -0.076292 0 3.936621 0 0 -0.082883 0 3.957293 0 0 -0.010888 -0.072097 0 3.922866 0 +C C81 1 0.82363611 0.28606901 0.64032976 1 0 -0.095422 0 3.698875 0 0 -0.076313 0 3.936545 0 0 -0.082906 0 3.95722 0 0 -0.010895 -0.072109 0 3.922776 0 +C C82 1 0.06723234 0.74771325 0.42799514 1 0 -0.06404 0 3.716384 0 0 -0.090005 0 3.970295 0 0 -0.090064 0 3.990381 0 0 -0.084022 -0.08985 0 3.956793 0 +C C83 1 0.93276930 0.25228966 0.57200529 1 0 -0.064003 0 3.716431 0 0 -0.089996 0 3.970331 0 0 -0.090056 0 3.990415 0 0 -0.084001 -0.089843 0 3.956827 0 +C C84 1 0.01562717 0.86560340 0.40403960 1 0 -0.069371 0 3.774408 0 0 -0.085314 0 4.030486 0 0 -0.087724 0 4.051299 0 0 -0.092999 -0.083608 0 4.016225 0 +C C85 1 0.98437572 0.13439863 0.59595960 1 0 -0.069398 0 3.774406 0 0 -0.08533 0 4.030494 0 0 -0.08774 0 4.051302 0 0 -0.093022 -0.083625 0 4.016237 0 +C C86 1 0.07210473 0.95121030 0.30954956 1 0 -0.076922 0 3.815624 0 0 -0.091104 0 4.068528 0 0 -0.092109 0 4.090498 0 0 -0.098336 -0.09027 0 4.053397 0 +C C87 1 0.92789725 0.04878908 0.69045064 1 0 -0.076896 0 3.815601 0 0 -0.091076 0 4.068521 0 0 -0.09208 0 4.090492 0 0 -0.09832 -0.090244 0 4.053389 0 +C C88 1 0.17692354 0.91750936 0.23984685 1 0 -0.118362 0 3.762672 0 0 -0.138583 0 4.016528 0 0 -0.141813 0 4.037706 0 0 -0.097115 -0.136302 0 4.002063 0 +C C89 1 0.82307833 0.08249089 0.76015159 1 0 -0.118359 0 3.762595 0 0 -0.138617 0 4.016435 0 0 -0.141851 0 4.037607 0 0 -0.097126 -0.136335 0 4.001966 0 +C C90 1 0.22753836 0.58432563 0.39633549 1 0 0.68195 0 3.874975 0 0 0.623207 0 4.179883 0 0 0.658845 0 4.170334 0 0 0.220363 0.598941 0 4.185524 0 +C C91 1 0.77246339 0.41567641 0.60366741 1 0 0.682128 0 3.874611 0 0 0.623363 0 4.179547 0 0 0.659001 0 4.17 0 0 0.220499 0.599097 0 4.185192 0 +C C92 1 0.60051249 0.07634819 0.56386759 1 0 0.151516 0 3.720549 0 0 0.117702 0 3.979755 0 0 0.12619 0 3.997849 0 0 0.060105 0.11232 0 3.967314 0 +C C93 1 0.39948929 0.92365294 0.43613054 1 0 0.151613 0 3.720437 0 0 0.117761 0 3.979663 0 0 0.126252 0 3.997756 0 0 0.060126 0.112376 0 3.967227 0 +C C94 1 0.60126592 0.95342978 0.61625693 1 0 -0.118801 0 3.731677 0 0 -0.132668 0 3.987454 0 0 -0.139766 0 4.008423 0 0 -0.08412 -0.128031 0 3.973338 0 +C C95 1 0.39873587 0.04657136 0.38374193 1 0 -0.118869 0 3.731688 0 0 -0.132757 0 3.987525 0 0 -0.139846 0 4.008495 0 0 -0.084155 -0.128118 0 3.973403 0 +C C96 1 0.49742309 0.90762627 0.70388395 1 0 -0.057333 0 3.674253 0 0 -0.08117 0 3.9211 0 0 -0.079136 0 3.939207 0 0 -0.068068 -0.082284 0 3.908832 0 +C C97 1 0.50257997 0.09237399 0.29611513 1 0 -0.057328 0 3.674261 0 0 -0.081218 0 3.921052 0 0 -0.079182 0 3.939155 0 0 -0.068077 -0.082326 0 3.908772 0 +C C98 1 0.39417233 0.98411722 0.73967050 1 0 0.024751 0 3.79056 0 0 0.041409 0 4.021623 0 0 0.038737 0 4.045539 0 0 -0.003466 0.042997 0 4.005571 0 +C C99 1 0.60583053 0.01588480 0.26032725 1 0 0.024616 0 3.790799 0 0 0.04139 0 4.021642 0 0 0.038718 0 4.045562 0 0 -0.003471 0.04298 0 4.005589 0 +C C100 1 0.28811249 0.94262115 0.83213315 1 0 -0.101016 0 3.748144 0 0 -0.121495 0 3.997498 0 0 -0.124645 0 4.021341 0 0 -0.085102 -0.119285 0 3.981384 0 +C C101 1 0.71188788 0.05738264 0.16786705 1 0 -0.100954 0 3.7481 0 0 -0.121486 0 3.99743 0 0 -0.124631 0 4.021276 0 0 -0.085118 -0.119276 0 3.981311 0 +C C102 1 0.19166303 0.02003303 0.86409843 1 0 -0.095263 0 3.761405 0 0 -0.11767 0 4.015892 0 0 -0.12058 0 4.038457 0 0 -0.083441 -0.11561 0 4.000586 0 +C C103 1 0.80834127 0.97996634 0.13589869 1 0 -0.095192 0 3.761278 0 0 -0.117631 0 4.01579 0 0 -0.120533 0 4.038348 0 0 -0.083413 -0.115566 0 4.000477 0 +C C104 1 0.19229194 0.14432098 0.80628317 1 0 0.023652 0 3.80588 0 0 0.040884 0 4.034177 0 0 0.037921 0 4.059712 0 0 0.00022 0.042732 0 4.016977 0 +C C105 1 0.80770977 0.85568104 0.19371611 1 0 0.023677 0 3.8062 0 0 0.040934 0 4.034438 0 0 0.037969 0 4.059978 0 0 0.000291 0.042787 0 4.01723 0 +C C106 1 0.09690955 0.22705027 0.83833956 1 0 -0.042676 0 3.689049 0 0 -0.07273 0 3.949465 0 0 -0.070097 0 3.966525 0 0 -0.061007 -0.074309 0 3.937939 0 +C C107 1 0.90309204 0.77295262 0.16165725 1 0 -0.042655 0 3.688976 0 0 -0.07269 0 3.949348 0 0 -0.070057 0 3.966418 0 0 -0.060995 -0.074269 0 3.937822 0 +C C108 1 0.10746915 0.34572956 0.78062205 1 0 -0.082553 0 3.703521 0 0 -0.105106 0 3.973142 0 0 -0.109981 0 3.991374 0 0 -0.072982 -0.102168 0 3.961159 0 +C C109 1 0.89253028 0.65427157 0.21937698 1 0 -0.082518 0 3.703459 0 0 -0.105071 0 3.973069 0 0 -0.10995 0 3.991305 0 0 -0.072957 -0.102132 0 3.961086 0 +C C110 1 0.21127088 0.38202106 0.68939868 1 0 0.176553 0 3.644977 0 0 0.141262 0 3.903438 0 0 0.151 0 3.91801 0 0 0.067823 0.134851 0 3.893597 0 +C C111 1 0.78873309 0.61798184 0.31059941 1 0 0.176443 0 3.644976 0 0 0.141171 0 3.903452 0 0 0.150904 0 3.918028 0 0 0.067741 0.134761 0 3.893612 0 +C C112 1 0.29542563 0.18875389 0.71386284 1 0 0.132177 0 3.75673 0 0 0.126514 0 3.990376 0 0 0.130483 0 4.013698 0 0 0.118693 0.123826 0 3.974654 0 +C C113 1 0.70457852 0.81124725 0.28613658 1 0 0.132151 0 3.756986 0 0 0.126463 0 3.990606 0 0 0.130431 0 4.013935 0 0 0.118693 0.123772 0 3.974886 0 +C C114 1 0.39959232 0.10708291 0.68062584 1 0 0.132935 0 3.748221 0 0 0.126015 0 3.985008 0 0 0.130818 0 4.006825 0 0 0.11912 0.122794 0 3.970296 0 +C C115 1 0.60040947 0.89291823 0.31937302 1 0 0.132897 0 3.748298 0 0 0.126013 0 3.984955 0 0 0.130815 0 4.006777 0 0 0.119119 0.122782 0 3.97026 0 +N N116 1 0.50243597 0.14985441 0.59480721 1 0 -0.358299 0 3.272009 0 0 -0.289607 0 3.538801 0 0 -0.309446 0 3.558183 0 0 -0.32535 -0.276102 0 3.525391 0 +N N117 1 0.49756583 0.85014674 0.40519238 1 0 -0.358297 0 3.272037 0 0 -0.289631 0 3.538831 0 0 -0.309472 0 3.558214 0 0 -0.325379 -0.27612 0 3.525422 0 +N N118 1 0.30183011 0.30589955 0.65734653 1 0 -0.356599 0 3.243165 0 0 -0.287381 0 3.508943 0 0 -0.307582 0 3.527451 0 0 -0.323279 -0.273636 0 3.496181 0 +N N119 1 0.69817278 0.69410247 0.34265267 1 0 -0.356539 0 3.243128 0 0 -0.287316 0 3.50889 0 0 -0.30752 0 3.527406 0 0 -0.323243 -0.273566 0 3.496126 0 +O O120 1 0.33691781 0.64501874 0.62280081 1 0 -0.659805 0 2.028176 0 0 -0.592128 0 2.288209 0 0 -0.621627 0 2.276353 0 0 -0.336648 -0.571402 0 2.295449 0 +O O121 1 0.66308154 0.35498327 0.37719864 1 0 -0.659797 0 2.028141 0 0 -0.592125 0 2.288167 0 0 -0.621623 0 2.276312 0 0 -0.336637 -0.571393 0 2.295388 0 +O O122 1 0.49259435 0.63606023 0.75025852 1 0 -0.642073 0 1.988926 0 0 -0.582891 0 2.211706 0 0 -0.607984 0 2.20153 0 0 -0.32437 -0.565467 0 2.218184 0 +O O123 1 0.50740291 0.36393915 0.24974201 1 0 -0.642022 0 1.98889 0 0 -0.582841 0 2.211675 0 0 -0.60793 0 2.201498 0 0 -0.324333 -0.565421 0 2.21815 0 +O O124 1 0.82171133 0.67235242 0.98509543 1 0 -0.286984 0 2.322455 0 0 -0.213396 0 2.55358 0 0 -0.232879 0 2.558114 0 0 -0.175906 -0.199481 0 2.549847 0 +O O125 1 0.17828621 0.32764431 0.01490674 1 0 -0.286906 0 2.322468 0 0 -0.21335 0 2.553596 0 0 -0.232832 0 2.558131 0 0 -0.175846 -0.199431 0 2.54986 0 +O O126 1 0.36481918 0.55123595 0.43438238 1 0 -0.681097 0 2.067828 0 0 -0.594647 0 2.340789 0 0 -0.62802 0 2.326276 0 0 -0.330307 -0.57104 0 2.349862 0 +O O127 1 0.63518372 0.44876607 0.56561754 1 0 -0.681197 0 2.067664 0 0 -0.594723 0 2.340628 0 0 -0.628099 0 2.326119 0 0 -0.330388 -0.571119 0 2.349706 0 +O O128 1 0.13342782 0.51636899 0.39009939 1 0 -0.599699 0 1.951886 0 0 -0.545477 0 2.173504 0 0 -0.571457 0 2.165419 0 0 -0.299835 -0.527013 0 2.178309 0 +O O129 1 0.86657060 0.48363129 0.60990655 1 0 -0.599788 0 1.951818 0 0 -0.545562 0 2.173447 0 0 -0.571543 0 2.16536 0 0 -0.299909 -0.5271 0 2.178258 0 +O O130 1 0.28225581 0.31134255 0.40268382 1 0 -0.844911 0 1.832813 0 0 -0.785964 0 2.018591 0 0 -0.809298 0 1.985818 0 0 -0.604258 -0.769253 0 2.040984 0 +O O131 1 0.71774367 0.68865860 0.59731883 1 0 -0.844869 0 1.832815 0 0 -0.785952 0 2.018626 0 0 -0.809264 0 1.985804 0 0 -0.604261 -0.769231 0 2.041026 0 diff --git a/qmof_database/relaxed_structures/qmof-1ac2507.cif b/qmof_database/relaxed_structures/qmof-1ac2507.cif new file mode 100644 index 0000000000000000000000000000000000000000..b79153ec8f656b2abfee7135016d8903bb1e0da3 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-1ac2507.cif @@ -0,0 +1,93 @@ +# generated using pymatgen +data_KH7C9(N2O)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.16641075 +_cell_length_b 7.85726796 +_cell_length_c 15.09554996 +_cell_angle_alpha 88.17787950 +_cell_angle_beta 84.77057580 +_cell_angle_gamma 87.34125832 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural KH7C9(N2O)2 +_chemical_formula_sum 'K2 H14 C18 N8 O4' +_cell_volume 491.40159545 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +K K0 1 0.91229299 0.97573466 0.63863249 1 0 0.899475 0 0.455482 0 0 0.824401 0 0.653056 0 0 0.840802 0 0.631634 0 0 0.771722 0.812219 0 0.668288 0 +K K1 1 0.08770102 0.02428211 0.36135677 1 0 0.899444 0 0.455524 0 0 0.824396 0 0.653035 0 0 0.840802 0 0.631617 0 0 0.771704 0.812216 0 0.668265 0 +H H2 1 0.94405389 0.56157159 0.71926708 1 0 0.111246 0 0.976231 0 0 0.117509 0 1.046095 0 0 0.120873 0 1.042781 0 0 0.126562 0.115068 0 1.048437 0 +H H3 1 0.05595830 0.43842839 0.28073651 1 0 0.111252 0 0.97632 0 0 0.117496 0 1.04621 0 0 0.12086 0 1.042893 0 0 0.126549 0.115057 0 1.048553 0 +H H4 1 0.89565837 0.35509113 0.87099529 1 0 0.113916 0 0.973994 0 0 0.127101 0 1.030397 0 0 0.129666 0 1.030717 0 0 0.103377 0.12519 0 1.030417 0 +H H5 1 0.10433995 0.64490002 0.12900415 1 0 0.113884 0 0.974011 0 0 0.127108 0 1.030373 0 0 0.129673 0 1.030693 0 0 0.10337 0.125197 0 1.030393 0 +H H6 1 0.31944943 0.08144936 0.82543233 1 0 0.089513 0 0.987506 0 0 0.099248 0 1.051312 0 0 0.101138 0 1.050216 0 0 0.118012 0.097821 0 1.052178 0 +H H7 1 0.68054877 0.91854312 0.17456246 1 0 0.089494 0 0.987508 0 0 0.099231 0 1.051304 0 0 0.101122 0 1.050206 0 0 0.118011 0.097809 0 1.052174 0 +H H8 1 0.92432177 0.98001534 0.92554454 1 0 0.086533 0 0.955632 0 0 0.101621 0 1.011158 0 0 0.102956 0 1.010839 0 0 0.114362 0.100618 0 1.011477 0 +H H9 1 0.07567169 0.01997704 0.07446096 1 0 0.086458 0 0.955699 0 0 0.101578 0 1.011197 0 0 0.102912 0 1.01088 0 0 0.11434 0.100583 0 1.011496 0 +H H10 1 0.59398005 0.75207105 0.03809302 1 0 0.112472 0 0.994106 0 0 0.122388 0 1.056134 0 0 0.125305 0 1.055832 0 0 0.099367 0.120329 0 1.056433 0 +H H11 1 0.40599157 0.24792274 0.96190640 1 0 0.11245 0 0.994124 0 0 0.122388 0 1.056123 0 0 0.125299 0 1.055841 0 0 0.099363 0.120328 0 1.056422 0 +H H12 1 0.29672127 0.55565348 0.92277313 1 0 0.092348 0 0.97764 0 0 0.102577 0 1.043155 0 0 0.10464 0 1.042321 0 0 0.115451 0.101082 0 1.043735 0 +H H13 1 0.70325690 0.44434927 0.07722070 1 0 0.092284 0 0.977737 0 0 0.102547 0 1.04322 0 0 0.104605 0 1.042402 0 0 0.11541 0.101049 0 1.043805 0 +H H14 1 0.46600504 0.68039429 0.76618395 1 0 0.282212 0 0.939869 0 0 0.257047 0 1.013465 0 0 0.265957 0 1.00592 0 0 0.318603 0.250709 0 1.018936 0 +H H15 1 0.53399949 0.31961090 0.23381249 1 0 0.282171 0 0.939919 0 0 0.257071 0 1.013429 0 0 0.265981 0 1.005879 0 0 0.318581 0.250734 0 1.018901 0 +C C16 1 0.36467144 0.33168254 0.51129484 1 0 0.300869 0 3.838512 0 0 0.282555 0 4.117632 0 0 0.303617 0 4.122774 0 0 0.127501 0.268308 0 4.113866 0 +C C17 1 0.63533564 0.66832131 0.48870685 1 0 0.300814 0 3.838538 0 0 0.28252 0 4.117682 0 0 0.303575 0 4.122838 0 0 0.127503 0.268268 0 4.113927 0 +C C18 1 0.38680518 0.43159570 0.58724264 1 0 -0.143696 0 3.769885 0 0 -0.183685 0 4.046974 0 0 -0.20104 0 4.075122 0 0 0.041187 -0.172054 0 4.027933 0 +C C19 1 0.61321173 0.56840555 0.41276016 1 0 -0.1436 0 3.769764 0 0 -0.183646 0 4.046883 0 0 -0.200998 0 4.075032 0 0 0.041269 -0.172013 0 4.027846 0 +C C20 1 0.49686715 0.59885746 0.58032752 1 0 0.274514 0 3.841608 0 0 0.254243 0 4.119671 0 0 0.273843 0 4.128105 0 0 0.115181 0.241151 0 4.113516 0 +C C21 1 0.50314226 0.40114762 0.41967608 1 0 0.274419 0 3.841656 0 0 0.254206 0 4.119655 0 0 0.273802 0 4.128085 0 0 0.115135 0.241113 0 4.113502 0 +C C22 1 0.06501129 0.44092006 0.73438769 1 0 0.009019 0 3.648866 0 0 -0.056285 0 3.912721 0 0 -0.047581 0 3.924211 0 0 0.016804 -0.061688 0 3.904833 0 +C C23 1 0.93500331 0.55907991 0.26561585 1 0 0.009007 0 3.64913 0 0 -0.056284 0 3.91296 0 0 -0.047581 0 3.924458 0 0 0.016792 -0.06168 0 3.905053 0 +C C24 1 0.04639336 0.33480195 0.80956626 1 0 -0.215465 0 3.80461 0 0 -0.22682 0 4.068739 0 0 -0.236457 0 4.090518 0 0 -0.123452 -0.220482 0 4.053983 0 +C C25 1 0.95361435 0.66519298 0.19043420 1 0 -0.215524 0 3.80465 0 0 -0.226923 0 4.0688 0 0 -0.236563 0 4.090579 0 0 -0.123492 -0.220581 0 4.054048 0 +C C26 1 0.25742536 0.19468457 0.78656365 1 0 0.015194 0 3.827549 0 0 -0.019148 0 4.109275 0 0 -0.012869 0 4.125157 0 0 -0.002973 -0.022935 0 4.098141 0 +C C27 1 0.74258243 0.80530911 0.21343550 1 0 0.015188 0 3.827577 0 0 -0.019162 0 4.10934 0 0 -0.012882 0 4.125225 0 0 -0.002995 -0.022961 0 4.09822 0 +C C28 1 0.77438458 0.87867620 0.90878338 1 0 0.033951 0 3.790797 0 0 0.001477 0 4.066561 0 0 0.007295 0 4.082755 0 0 0.005648 -0.00214 0 4.055341 0 +C C29 1 0.22560877 0.12131749 0.09121946 1 0 0.034061 0 3.790705 0 0 0.00157 0 4.066446 0 0 0.007389 0 4.082635 0 0 0.005697 -0.002045 0 4.055227 0 +C C30 1 0.60630787 0.76138955 0.96609579 1 0 -0.242598 0 3.813994 0 0 -0.251769 0 4.068595 0 0 -0.261298 0 4.090131 0 0 -0.130864 -0.245492 0 4.053958 0 +C C31 1 0.39367564 0.23860674 0.03390462 1 0 -0.242593 0 3.814136 0 0 -0.251792 0 4.068733 0 0 -0.261322 0 4.090266 0 0 -0.13085 -0.245513 0 4.054093 0 +C C32 1 0.45561114 0.66052497 0.90974058 1 0 0.034069 0 3.735713 0 0 -0.009142 0 3.992562 0 0 -0.001634 0 4.009435 0 0 0.009181 -0.013757 0 3.980908 0 +C C33 1 0.54438189 0.33947260 0.09025691 1 0 0.034231 0 3.735834 0 0 -0.008995 0 3.992671 0 0 -0.00149 0 4.009542 0 0 0.009285 -0.01361 0 3.981019 0 +N N34 1 0.27567070 0.36395328 0.67232173 1 0 0.082535 0 3.644645 0 0 0.206373 0 3.810204 0 0 0.201635 0 3.832272 0 0 -0.141701 0.209009 0 3.795935 0 +N N35 1 0.72434370 0.63604927 0.32767978 1 0 0.082501 0 3.644652 0 0 0.206352 0 3.81021 0 0 0.201622 0 3.832258 0 0 -0.141708 0.20899 0 3.795944 0 +N N36 1 0.39765398 0.21163212 0.70335453 1 0 -0.349506 0 2.987016 0 0 -0.340369 0 3.256312 0 0 -0.348786 0 3.270415 0 0 -0.344844 -0.334534 0 3.246759 0 +N N37 1 0.60235575 0.78836792 0.29664382 1 0 -0.349398 0 2.987087 0 0 -0.340268 0 3.256389 0 0 -0.348686 0 3.270491 0 0 -0.344765 -0.334435 0 3.24684 0 +N N38 1 0.53628372 0.71934189 0.82590812 1 0 -0.162592 0 3.54041 0 0 -0.093939 0 3.777372 0 0 -0.107379 0 3.795726 0 0 -0.291222 -0.085011 0 3.764995 0 +N N39 1 0.46371156 0.28065819 0.17409127 1 0 -0.162543 0 3.540468 0 0 -0.093966 0 3.777451 0 0 -0.107399 0 3.795792 0 0 -0.291209 -0.085041 0 3.765083 0 +N N40 1 0.73216642 0.85248025 0.82319629 1 0 -0.277612 0 2.966869 0 0 -0.261332 0 3.252169 0 0 -0.267423 0 3.266144 0 0 -0.297994 -0.25705 0 3.242643 0 +N N41 1 0.26783379 0.14751851 0.17680630 1 0 -0.277704 0 2.966844 0 0 -0.261419 0 3.252172 0 0 -0.267508 0 3.266142 0 0 -0.298088 -0.257141 0 3.24265 0 +O O42 1 0.23300042 0.19061855 0.51346560 1 0 -0.563301 0 1.975646 0 0 -0.519708 0 2.199782 0 0 -0.537661 0 2.194115 0 0 -0.389485 -0.507091 0 2.203398 0 +O O43 1 0.76699200 0.80938790 0.48653510 1 0 -0.563328 0 1.975621 0 0 -0.519732 0 2.199752 0 0 -0.537682 0 2.19409 0 0 -0.389542 -0.507113 0 2.203376 0 +O O44 1 0.49175440 0.69980996 0.64465375 1 0 -0.583022 0 2.036956 0 0 -0.534293 0 2.268916 0 0 -0.555536 0 2.264482 0 0 -0.360363 -0.519222 0 2.27131 0 +O O45 1 0.50826445 0.30019767 0.35534758 1 0 -0.583044 0 2.036994 0 0 -0.534328 0 2.268865 0 0 -0.555593 0 2.264484 0 0 -0.360422 -0.519258 0 2.271256 0 diff --git a/qmof_database/relaxed_structures/qmof-2029646.cif b/qmof_database/relaxed_structures/qmof-2029646.cif new file mode 100644 index 0000000000000000000000000000000000000000..ee713b5d84a68eafa764882c2dc9971580c77352 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-2029646.cif @@ -0,0 +1,77 @@ +# generated using pymatgen +data_MgH4(C2O3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.71219163 +_cell_length_b 5.70405882 +_cell_length_c 10.04484030 +_cell_angle_alpha 90.00014980 +_cell_angle_beta 90.00009632 +_cell_angle_gamma 87.73701578 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural MgH4(C2O3)2 +_chemical_formula_sum 'Mg2 H8 C8 O12' +_cell_volume 327.03253991 +_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 +Mg Mg0 1 0.91052347 0.91081904 0.50005186 1 0 1.496382 0 1.086055 0 0 1.387117 0 1.334945 0 0 1.412886 0 1.296632 0 0 0.845796 1.368817 0 1.361801 0 +Mg Mg1 1 0.08945160 0.08916699 0.00005287 1 0 1.496407 0 1.085849 0 0 1.387061 0 1.334846 0 0 1.412829 0 1.296537 0 0 0.845773 1.36876 0 1.361703 0 +H H2 1 0.34477850 0.48045551 0.34359381 1 0 0.091169 0 0.881203 0 0 0.099625 0 0.936366 0 0 0.101965 0 0.934476 0 0 0.128885 0.09787 0 0.937916 0 +H H3 1 0.65521573 0.51954815 0.84359302 1 0 0.09118 0 0.881123 0 0 0.099693 0 0.936242 0 0 0.102037 0 0.934348 0 0 0.128874 0.097936 0 0.937797 0 +H H4 1 0.51857552 0.65273234 0.15666721 1 0 0.091954 0 0.880609 0 0 0.100114 0 0.935461 0 0 0.102487 0 0.933617 0 0 0.129003 0.098332 0 0.937047 0 +H H5 1 0.48142505 0.34726433 0.65666500 1 0 0.091913 0 0.880717 0 0 0.100066 0 0.935558 0 0 0.102446 0 0.933721 0 0 0.12894 0.098295 0 0.937131 0 +H H6 1 0.98053128 0.52211935 0.37301432 1 0 0.397243 0 0.864263 0 0 0.370237 0 0.938246 0 0 0.38137 0 0.925154 0 0 0.314531 0.362303 0 0.947611 0 +H H7 1 0.01945877 0.47787260 0.87301068 1 0 0.3971 0 0.864467 0 0 0.370022 0 0.938535 0 0 0.381169 0 0.925413 0 0 0.31448 0.362102 0 0.94789 0 +H H8 1 0.47922156 0.01763055 0.12608793 1 0 0.396934 0 0.865452 0 0 0.36977 0 0.939702 0 0 0.380948 0 0.926545 0 0 0.313998 0.361818 0 0.949085 0 +H H9 1 0.52077514 0.98236106 0.62608551 1 0 0.396916 0 0.86544 0 0 0.369774 0 0.93965 0 0 0.380955 0 0.926498 0 0 0.313998 0.361823 0 0.949033 0 +C C10 1 0.39974601 0.82481584 0.41882073 1 0 0.68506 0 3.844111 0 0 0.62745 0 4.15825 0 0 0.660697 0 4.148679 0 0 0.22581 0.604873 0 4.164134 0 +C C11 1 0.60026102 0.17519400 0.91881449 1 0 0.684949 0 3.844588 0 0 0.627467 0 4.158529 0 0 0.66071 0 4.148959 0 0 0.22574 0.604891 0 4.164409 0 +C C12 1 0.17432148 0.59982084 0.08139548 1 0 0.687292 0 3.842522 0 0 0.628775 0 4.157557 0 0 0.662009 0 4.148062 0 0 0.226226 0.606213 0 4.16343 0 +C C13 1 0.82568403 0.40020126 0.58139377 1 0 0.687186 0 3.842663 0 0 0.628824 0 4.157435 0 0 0.662073 0 4.147942 0 0 0.226222 0.606254 0 4.163318 0 +C C14 1 0.27844472 0.66073121 0.32231827 1 0 0.074425 0 3.617566 0 0 0.044924 0 3.876134 0 0 0.046852 0 3.881602 0 0 0.002943 0.04351 0 3.872465 0 +C C15 1 0.72155255 0.33926499 0.82232632 1 0 0.074492 0 3.617689 0 0 0.044864 0 3.876285 0 0 0.046803 0 3.881762 0 0 0.002953 0.043453 0 3.872615 0 +C C16 1 0.33895192 0.72055834 0.17780734 1 0 0.071112 0 3.619334 0 0 0.043778 0 3.876274 0 0 0.045452 0 3.882051 0 0 0.002822 0.042395 0 3.87259 0 +C C17 1 0.66104323 0.27943549 0.67781623 1 0 0.071 0 3.619404 0 0 0.043677 0 3.876263 0 0 0.045308 0 3.882111 0 0 0.002852 0.042294 0 3.872572 0 +O O18 1 0.61209065 0.85694087 0.39593848 1 0 -0.694059 0 2.058252 0 0 -0.644996 0 2.305095 0 0 -0.66877 0 2.293 0 0 -0.353361 -0.628555 0 2.31299 0 +O O19 1 0.38794453 0.14306953 0.89593294 1 0 -0.693902 0 2.058439 0 0 -0.64488 0 2.305247 0 0 -0.668647 0 2.293155 0 0 -0.353221 -0.62844 0 2.313141 0 +O O20 1 0.13969057 0.38791216 0.10487605 1 0 -0.694707 0 2.056179 0 0 -0.645571 0 2.303335 0 0 -0.669318 0 2.291265 0 0 -0.35373 -0.629138 0 2.311211 0 +O O21 1 0.86031229 0.61209453 0.60487363 1 0 -0.694642 0 2.056468 0 0 -0.64556 0 2.303545 0 0 -0.669303 0 2.291468 0 0 -0.353735 -0.629127 0 2.311424 0 +O O22 1 0.28034802 0.91161041 0.51652061 1 0 -0.698231 0 1.939357 0 0 -0.639354 0 2.164897 0 0 -0.662888 0 2.150863 0 0 -0.335161 -0.62296 0 2.174126 0 +O O23 1 0.71964880 0.08838583 0.01652242 1 0 -0.698265 0 1.939193 0 0 -0.639412 0 2.164675 0 0 -0.662946 0 2.15064 0 0 -0.335215 -0.623016 0 2.173903 0 +O O24 1 0.08960068 0.71933422 0.98313308 1 0 -0.699544 0 1.937816 0 0 -0.640593 0 2.164106 0 0 -0.66409 0 2.15004 0 0 -0.335875 -0.624219 0 2.173355 0 +O O25 1 0.91039994 0.28065554 0.48313037 1 0 -0.69956 0 1.937851 0 0 -0.64071 0 2.164065 0 0 -0.664208 0 2.149991 0 0 -0.335889 -0.624326 0 2.173315 0 +O O26 1 0.03144331 0.67812769 0.34227962 1 0 -0.602746 0 2.165254 0 0 -0.550643 0 2.390893 0 0 -0.564811 0 2.376217 0 0 -0.406116 -0.540645 0 2.400996 0 +O O27 1 0.96856200 0.32185553 0.84228099 1 0 -0.602637 0 2.165269 0 0 -0.550434 0 2.391033 0 0 -0.564614 0 2.376323 0 0 -0.406044 -0.540452 0 2.401124 0 +O O28 1 0.32331414 0.96789113 0.15750053 1 0 -0.602291 0 2.163578 0 0 -0.550599 0 2.388925 0 0 -0.564759 0 2.374299 0 0 -0.405778 -0.540585 0 2.399014 0 +O O29 1 0.67667657 0.03211708 0.65750020 1 0 -0.602129 0 2.163727 0 0 -0.550484 0 2.389041 0 0 -0.56464 0 2.374433 0 0 -0.40572 -0.540474 0 2.399131 0 diff --git a/qmof_database/relaxed_structures/qmof-231ce7d.cif b/qmof_database/relaxed_structures/qmof-231ce7d.cif new file mode 100644 index 0000000000000000000000000000000000000000..fcf5d8bc3396cc20774eb16b8d6c480ce80e0bf6 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-231ce7d.cif @@ -0,0 +1,195 @@ +# generated using pymatgen +data_ZnH5(C5O2)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 17.22088123 +_cell_length_b 17.03678637 +_cell_length_c 16.92328385 +_cell_angle_alpha 66.99037393 +_cell_angle_beta 60.55488675 +_cell_angle_gamma 57.71705398 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH5(C5O2)3 +_chemical_formula_sum 'Zn6 H30 C90 O36' +_cell_volume 3599.42116443 +_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 +Zn Zn0 1 0.97579877 0.57961605 0.01343755 1 1.291935 0 0.729945 0.960941 0 2.093772 0 +Zn Zn1 1 0.02402600 0.42034740 0.98689264 1 1.292846 0 0.730211 0.961573 0 2.093718 0 +Zn Zn2 1 0.58134389 0.98259710 0.00092635 1 1.296337 0 0.732517 0.964116 0 2.108661 0 +Zn Zn3 1 0.41878028 0.01730544 0.99889289 1 1.296343 0 0.732631 0.96413 0 2.108765 0 +Zn Zn4 1 0.98033010 0.01325456 0.57776599 1 1.288124 0 0.725302 0.957044 0 2.085374 0 +Zn Zn5 1 0.01971831 0.98675003 0.42223247 1 1.28733 0 0.725327 0.957264 0 2.084763 0 +H H6 1 0.94024068 0.72851472 0.36984746 1 0.062022 0 0.097929 0.110834 0 1.021418 0 +H H7 1 0.61549831 0.15052451 0.34340733 1 0.035721 0 0.094811 0.1031 0 1.041388 0 +H H8 1 0.70098599 0.28817782 0.93177774 1 0.045799 0 0.095215 0.107427 0 1.029988 0 +H H9 1 0.29900364 0.71175016 0.06796932 1 0.044723 0 0.095225 0.10732 0 1.029964 0 +H H10 1 0.98067632 0.74490006 0.74119911 1 0.101036 0 0.109036 0.124172 0 0.998895 0 +H H11 1 0.01923891 0.25514974 0.25917124 1 0.105664 0 0.109191 0.124074 0 0.998506 0 +H H12 1 0.69524098 0.70514051 0.06564181 1 0.133222 0 0.112354 0.131131 0 1.015583 0 +H H13 1 0.30460372 0.29484962 0.93435531 1 0.158254 0 0.112734 0.131798 0 1.015046 0 +H H14 1 0.72786941 0.01971784 0.71704121 1 0.126144 0 0.113438 0.132751 0 0.998348 0 +H H15 1 0.27251052 0.98004880 0.28265115 1 0.130441 0 0.11313 0.132106 0 0.998707 0 +H H16 1 0.86509797 0.86516915 0.41939707 1 0.611255 0 0.337553 0.361569 0 0.871333 0 +H H17 1 0.05992076 0.27151388 0.63037653 1 0.05769 0 0.098144 0.110773 0 1.021272 0 +H H18 1 0.13511721 0.13486253 0.58076943 1 0.608042 0 0.337386 0.361823 0 0.871846 0 +H H19 1 0.79344415 0.29985637 0.11632159 1 0.575927 0 0.335553 0.356067 0 0.878027 0 +H H20 1 0.20640279 0.70011067 0.88358772 1 0.57577 0 0.335597 0.356166 0 0.877534 0 +H H21 1 0.50790200 0.80699003 0.83045307 1 0.593669 0 0.337141 0.363188 0 0.87293 0 +H H22 1 0.49211101 0.19304343 0.16948309 1 0.593799 0 0.337334 0.363468 0 0.87272 0 +H H23 1 0.12658499 0.57358129 0.14271291 1 0.599655 0 0.331076 0.354487 0 0.885701 0 +H H24 1 0.87327243 0.42653346 0.85745841 1 0.592385 0 0.33091 0.354069 0 0.886436 0 +H H25 1 0.30411979 0.79372202 0.63999211 1 0.598978 0 0.336702 0.359938 0 0.876291 0 +H H26 1 0.69575365 0.20639060 0.35997059 1 0.598977 0 0.336892 0.360338 0 0.875706 0 +H H27 1 0.72071506 0.20216176 0.84629236 1 0.621917 0 0.34008 0.362488 0 0.867466 0 +H H28 1 0.70905655 0.30993907 0.04450090 1 0.044807 0 0.093577 0.103163 0 1.036349 0 +H H29 1 0.27922014 0.79775734 0.15354577 1 0.620097 0 0.340298 0.362732 0 0.868609 0 +H H30 1 0.29094747 0.69004530 0.95524875 1 0.018127 0 0.093677 0.103217 0 1.0357 0 +H H31 1 0.45731335 0.84770548 0.71452414 1 0.023853 0 0.09691 0.107586 0 1.034357 0 +H H32 1 0.54257818 0.15241647 0.28547096 1 0.024852 0 0.097055 0.107682 0 1.034596 0 +H H33 1 0.05063340 0.62795600 0.27510329 1 0.02711 0 0.096439 0.108101 0 1.024184 0 +H H34 1 0.94933098 0.37214611 0.72509437 1 0.028756 0 0.096308 0.108051 0 1.023987 0 +H H35 1 0.38430852 0.84963285 0.65658463 1 0.036099 0 0.094971 0.103304 0 1.041388 0 +C C36 1 0.95442010 0.69482622 0.43407668 1 -0.077843 0 -0.123135 -0.306693 0 4.042223 0 +C C37 1 0.61441553 0.10550640 0.41045718 1 0.001961 0 -0.125293 -0.305562 0 4.054816 0 +C C38 1 0.62291902 0.32219973 0.94159467 1 -0.049247 0 -0.128207 -0.319928 0 4.064583 0 +C C39 1 0.37706875 0.67776266 0.05814204 1 -0.046469 0 -0.12844 -0.320386 0 4.065155 0 +C C40 1 0.18290367 0.46619254 0.94390600 1 1.548144 0 0.223065 0.604863 0 4.132901 0 +C C41 1 0.81694838 0.53374451 0.05621579 1 1.540522 0 0.222921 0.605472 0 4.133644 0 +C C42 1 0.42139737 0.02460398 0.16783367 1 1.559646 0 0.222707 0.612665 0 4.147644 0 +C C43 1 0.57897265 0.97520869 0.83199029 1 1.561673 0 0.222466 0.612158 0 4.148933 0 +C C44 1 0.01521476 0.15963907 0.42543587 1 1.545336 0 0.21783 0.603422 0 4.13741 0 +C C45 1 0.98473521 0.84043904 0.57500798 1 1.538756 0 0.217245 0.601993 0 4.138343 0 +C C46 1 0.81525056 0.05651865 0.54102943 1 1.558566 0 0.217854 0.602588 0 4.140015 0 +C C47 1 0.04573329 0.30520455 0.56614548 1 -0.082764 0 -0.122974 -0.306489 0 4.042196 0 +C C48 1 0.18491358 0.94338199 0.45855176 1 1.560842 0 0.217506 0.601957 0 4.138902 0 +C C49 1 0.52575588 0.82494558 0.05595236 1 1.568507 0 0.220045 0.603224 0 4.146756 0 +C C50 1 0.47408755 0.17503668 0.94388797 1 1.567901 0 0.220601 0.603377 0 4.146543 0 +C C51 1 0.98248016 0.58087650 0.83997532 1 1.55689 0 0.218174 0.605546 0 4.142178 0 +C C52 1 0.01739210 0.41919432 0.16034983 1 1.55319 0 0.217997 0.605497 0 4.140695 0 +C C53 1 0.93289544 0.75082168 0.48918099 1 0.484171 0 0.085264 0.279473 0 4.078779 0 +C C54 1 0.06723722 0.24921744 0.51105087 1 0.491945 0 0.084926 0.279772 0 4.078674 0 +C C55 1 0.70563741 0.42230193 0.07447705 1 0.455238 0 0.082008 0.273933 0 4.089014 0 +C C56 1 0.29431006 0.57767865 0.92533081 1 0.472575 0 0.082402 0.274404 0 4.086089 0 +C C57 1 0.54041553 0.89827757 0.72424286 1 0.485094 0 0.084478 0.277193 0 4.098319 0 +C C58 1 0.67452399 0.38618260 0.04139514 1 -0.044957 0 -0.130523 -0.322048 0 4.070791 0 +C C59 1 0.45961792 0.10172802 0.27566769 1 0.504443 0 0.085023 0.277903 0 4.097861 0 +C C60 1 0.06370216 0.50553361 0.25371229 1 0.452587 0 0.085741 0.280193 0 4.078617 0 +C C61 1 0.93626992 0.49453736 0.74653434 1 0.490953 0 0.085877 0.280361 0 4.076802 0 +C C62 1 0.33454000 0.89385197 0.54777704 1 0.47247 0 0.079937 0.270228 0 4.107986 0 +C C63 1 0.66539895 0.10621067 0.45214105 1 0.470243 0 0.079513 0.269932 0 4.107808 0 +C C64 1 0.59028993 0.28639453 0.90992235 1 0.483831 0 0.086395 0.282057 0 4.093451 0 +C C65 1 0.40966284 0.71356095 0.08985754 1 0.479322 0 0.086629 0.281355 0 4.09174 0 +C C66 1 0.97696616 0.55857335 0.55667535 1 -0.001857 0 -0.013273 -0.037136 0 3.985823 0 +C C67 1 0.02316948 0.44145764 0.44353614 1 -0.000453 0 -0.013359 -0.037176 0 3.985152 0 +C C68 1 0.53311038 0.53706989 0.03322456 1 0.033973 0 -0.015673 -0.03709 0 3.984292 0 +C C69 1 0.32546874 0.61380272 0.95835822 1 -0.0429 0 -0.130374 -0.321608 0 4.069288 0 +C C70 1 0.46690562 0.46290538 0.96648589 1 0.03234 0 -0.015609 -0.0374 0 3.984359 0 +C C71 1 0.55240800 0.00043700 0.54377770 1 0.056884 0 -0.01478 -0.039115 0 3.968486 0 +C C72 1 0.44750196 0.99964084 0.45618154 1 0.062977 0 -0.014437 -0.038207 0 3.968475 0 +C C73 1 0.98752803 0.46422715 0.59498977 1 0.002476 0 -0.009373 0.06076 0 4.034454 0 +C C74 1 0.01256537 0.53582584 0.40523306 1 0.000867 0 -0.009614 0.059745 0 4.034618 0 +C C75 1 0.43977361 0.59209347 0.02288736 1 0.013612 0 -0.014558 0.053178 0 4.045089 0 +C C76 1 0.56024880 0.40788706 0.97680799 1 0.01847 0 -0.015059 0.052607 0 4.044668 0 +C C77 1 0.55840797 0.05218208 0.45291275 1 -0.050234 0 -0.010679 0.05486 0 4.031638 0 +C C78 1 0.44147359 0.94792897 0.54706213 1 -0.051193 0 -0.010864 0.054855 0 4.031206 0 +C C79 1 0.01588055 0.40394427 0.53695631 1 0.027849 0 -0.009767 0.058926 0 4.036765 0 +C C80 1 0.49378067 0.89476462 0.67997720 1 -0.009606 0 -0.121237 -0.298223 0 4.038648 0 +C C81 1 0.98426336 0.59609368 0.46325597 1 0.028508 0 -0.009698 0.059067 0 4.036223 0 +C C82 1 0.50555877 0.05196560 0.40885242 1 0.021215 0 -0.00854 0.059807 0 4.017573 0 +C C83 1 0.49432018 0.94814410 0.59112453 1 0.022037 0 -0.008229 0.060194 0 4.017077 0 +C C84 1 0.40871811 0.55646853 0.98541205 1 0.006223 0 -0.014561 0.055915 0 4.044904 0 +C C85 1 0.59129836 0.44350367 0.01429965 1 0.00023 0 -0.01388 0.056593 0 4.044074 0 +C C86 1 0.95461034 0.70909720 0.57258439 1 0.039922 0 0.007654 -0.007464 0 3.893862 0 +C C87 1 0.04542820 0.29095089 0.42768692 1 0.026548 0 0.007404 -0.008479 0 3.895041 0 +C C88 1 0.66528019 0.52280725 0.06823360 1 0.018795 0 0.006409 -0.009618 0 3.898556 0 +C C89 1 0.33466907 0.47717349 0.93160318 1 0.021259 0 0.006185 -0.010356 0 3.899418 0 +C C90 1 0.58930755 0.95905663 0.68289376 1 0.022914 0 0.002346 -0.015269 0 3.928221 0 +C C91 1 0.50614614 0.10532970 0.31998580 1 -0.029361 0 -0.121505 -0.298614 0 4.039574 0 +C C92 1 0.41079975 0.04088742 0.31699155 1 0.023058 0 0.002066 -0.014646 0 3.929359 0 +C C93 1 0.04473530 0.42262247 0.29466158 1 0.049479 0 0.004507 -0.012145 0 3.900568 0 +C C94 1 0.95524515 0.57743595 0.70560990 1 0.012054 0 0.005154 -0.010916 0 3.899963 0 +C C95 1 0.33289251 0.95003133 0.45915580 1 0.031165 0 -0.001407 -0.025077 0 3.926649 0 +C C96 1 0.66713550 0.04994139 0.54071152 1 0.030342 0 -0.001173 -0.025646 0 3.926741 0 +C C97 1 0.48685270 0.32667880 0.92568916 1 0.074118 0 0.005268 -0.012632 0 3.908775 0 +C C98 1 0.51309618 0.67328197 0.07410894 1 0.080532 0 0.004845 -0.009722 0 3.903798 0 +C C99 1 0.96416450 0.75493319 0.61971379 1 -0.006056 0 -0.013558 -0.063116 0 3.910653 0 +C C100 1 0.03578457 0.24514130 0.38062652 1 0.021927 0 -0.01342 -0.06265 0 3.912731 0 +C C101 1 0.71024668 0.57065992 0.07152592 1 0.009445 0 -0.011746 -0.062399 0 3.895977 0 +C C102 1 0.03996633 0.56327961 0.30817972 1 0.020147 0 -0.122487 -0.302844 0 4.041127 0 +C C103 1 0.28963881 0.42931260 0.92843248 1 0.010672 0 -0.011337 -0.061121 0 3.896568 0 +C C104 1 0.62491571 0.97695192 0.73074644 1 -0.022318 0 -0.009913 -0.04912 0 3.929312 0 +C C105 1 0.37534822 0.02288565 0.26907439 1 -0.030586 0 -0.009516 -0.049758 0 3.930426 0 +C C106 1 0.03661361 0.37477238 0.24844117 1 -0.005696 0 -0.014045 -0.06255 0 3.917572 0 +C C107 1 0.96333289 0.62528471 0.75185508 1 -0.062439 0 -0.01466 -0.063624 0 3.918756 0 +C C108 1 0.27844709 0.95528942 0.41428953 1 -0.020874 0 -0.009161 -0.045327 0 3.892272 0 +C C109 1 0.72172748 0.04458425 0.58546760 1 -0.018527 0 -0.008784 -0.04417 0 3.891751 0 +C C110 1 0.43882498 0.27996974 0.92614399 1 -0.012593 0 -0.010735 -0.058914 0 3.913055 0 +C C111 1 0.56108000 0.72000225 0.07371885 1 -0.011131 0 -0.010814 -0.060449 0 3.913753 0 +C C112 1 0.96907158 0.71145171 0.70731281 1 0.073782 0 -0.071598 -0.093353 0 3.949516 0 +C C113 1 0.96003967 0.43679789 0.69204098 1 0.020164 0 -0.122774 -0.303621 0 4.040343 0 +C C114 1 0.03085948 0.28861050 0.29302944 1 0.000612 0 -0.071817 -0.093356 0 3.948582 0 +C C115 1 0.65755365 0.66754214 0.07129416 1 0.054602 0 -0.06992 -0.0838 0 3.943651 0 +C C116 1 0.34232554 0.33243940 0.92864885 1 0.024373 0 -0.070802 -0.085671 0 3.94338 0 +C C117 1 0.69417936 0.01391366 0.68076223 1 0.034589 0 -0.071529 -0.102726 0 3.944536 0 +C C118 1 0.30609897 0.98591296 0.31899722 1 0.03313 0 -0.070994 -0.100836 0 3.944539 0 +C C119 1 0.96175271 0.61509277 0.61166201 1 0.004143 0 0.007542 0.024641 0 3.92178 0 +C C120 1 0.03831335 0.38494857 0.38858436 1 0.004426 0 0.007553 0.025144 0 3.920742 0 +C C121 1 0.57012872 0.57721708 0.05952486 1 -0.045603 0 0.00733 0.022081 0 3.907352 0 +C C122 1 0.42985182 0.42274919 0.94023766 1 -0.04399 0 0.007933 0.02399 0 3.907552 0 +C C123 1 0.60377270 0.00238132 0.58841655 1 0.006415 0 0.008935 0.029644 0 3.91157 0 +C C124 1 0.38544948 0.89461582 0.58950468 1 0.00174 0 -0.125511 -0.305827 0 4.055063 0 +C C125 1 0.39622817 0.99762803 0.41149065 1 0.000727 0 0.008821 0.027698 0 3.91442 0 +O O126 1 0.11974556 0.54444576 0.97243805 1 -1.145846 0 -0.31304 -0.543364 0 2.360309 0 +O O127 1 0.55125168 0.12088268 0.96413694 1 -1.14904 0 -0.313231 -0.539869 0 2.340287 0 +O O128 1 0.02226556 0.49130697 0.85856110 1 -1.141191 0 -0.313445 -0.542531 0 2.344685 0 +O O129 1 0.97757413 0.50876746 0.14178207 1 -1.140743 0 -0.313393 -0.54253 0 2.343597 0 +O O130 1 0.96161549 0.63621222 0.88892240 1 -1.151192 0 -0.325247 -0.563944 0 2.247393 0 +O O131 1 0.03823305 0.36386545 0.11140486 1 -1.149295 0 -0.325269 -0.564345 0 2.247143 0 +O O132 1 0.58117629 0.85298200 0.05645524 1 -1.158597 0 -0.317192 -0.56067 0 2.32285 0 +O O133 1 0.41859241 0.14707333 0.94341355 1 -1.158989 0 -0.317364 -0.560099 0 2.321153 0 +O O134 1 0.83688948 0.07448495 0.59243509 1 -1.15228 0 -0.323775 -0.555836 0 2.294625 0 +O O135 1 0.16334195 0.92554614 0.40700158 1 -1.152615 0 -0.323544 -0.555109 0 2.293165 0 +O O136 1 0.03203272 0.11099034 0.37204991 1 -1.148523 0 -0.322351 -0.564641 0 2.259657 0 +O O137 1 0.88012549 0.45544833 0.02777615 1 -1.138161 0 -0.313043 -0.543759 0 2.36086 0 +O O138 1 0.96783736 0.88908800 0.62846104 1 -1.150214 0 -0.322045 -0.563446 0 2.257467 0 +O O139 1 0.36768076 0.03964218 0.12658809 1 -1.15034 0 -0.320267 -0.562472 0 2.281153 0 +O O140 1 0.63272680 0.96016998 0.87319650 1 -1.152413 0 -0.319853 -0.561983 0 2.280769 0 +O O141 1 0.16184356 0.41051302 0.93308571 1 -1.149909 0 -0.315571 -0.547404 0 2.331943 0 +O O142 1 0.83798734 0.58938513 0.06712600 1 -1.148694 0 -0.315218 -0.547471 0 2.332687 0 +O O143 1 0.88434695 0.84651939 0.47165262 1 -1.120352 0 -0.336745 -0.420045 0 2.369758 0 +O O144 1 0.11583986 0.15351517 0.52853316 1 -1.116487 0 -0.336446 -0.420484 0 2.370018 0 +O O145 1 0.76995750 0.36505074 0.11980011 1 -1.099769 0 -0.342212 -0.414527 0 2.321283 0 +O O146 1 0.22990430 0.63491354 0.88009984 1 -1.093648 0 -0.342401 -0.414846 0 2.318442 0 +O O147 1 0.54739698 0.84179131 0.80614562 1 -1.102868 0 -0.33854 -0.421485 0 2.317353 0 +O O148 1 0.51361468 0.00204729 0.13213124 1 -1.144772 0 -0.313207 -0.537083 0 2.323293 0 +O O149 1 0.45269673 0.15817020 0.19372961 1 -1.10369 0 -0.338828 -0.421945 0 2.316883 0 +O O150 1 0.11154417 0.52005920 0.16071568 1 -1.110278 0 -0.339896 -0.419803 0 2.3683 0 +O O151 1 0.88838202 0.47999984 0.83951761 1 -1.105625 0 -0.33974 -0.419381 0 2.367688 0 +O O152 1 0.28889633 0.83530843 0.58556497 1 -1.114955 0 -0.343151 -0.420778 0 2.314165 0 +O O153 1 0.71100684 0.16477652 0.41437537 1 -1.114149 0 -0.343213 -0.421107 0 2.313771 0 +O O154 1 0.65337961 0.21760194 0.85735917 1 -1.131334 0 -0.335655 -0.407845 0 2.315306 0 +O O155 1 0.34656057 0.78229240 0.14249100 1 -1.127963 0 -0.335892 -0.408153 0 2.317166 0 +O O156 1 0.48675590 0.99778829 0.86772670 1 -1.145792 0 -0.313073 -0.537248 0 2.326045 0 +O O157 1 0.97885407 0.14266979 0.51308293 1 -1.13763 0 -0.313219 -0.538889 0 2.330864 0 +O O158 1 0.02119968 0.85740283 0.48739243 1 -1.130489 0 -0.312862 -0.538687 0 2.333456 0 +O O159 1 0.87266761 0.03726907 0.45983561 1 -1.138269 0 -0.318089 -0.55174 0 2.31571 0 +O O160 1 0.12743731 0.96257191 0.53976030 1 -1.138581 0 -0.317917 -0.551552 0 2.31563 0 +O O161 1 0.44860772 0.87906268 0.03566717 1 -1.149863 0 -0.312874 -0.539312 0 2.339039 0 diff --git a/qmof_database/relaxed_structures/qmof-26406d0.cif b/qmof_database/relaxed_structures/qmof-26406d0.cif new file mode 100644 index 0000000000000000000000000000000000000000..7796034a2e35e1aae8de28cfaf276f5aaab38323 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-26406d0.cif @@ -0,0 +1,183 @@ +# generated using pymatgen +data_YbAgH8C14(NO4)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.37238493 +_cell_length_b 11.97161009 +_cell_length_c 16.46507560 +_cell_angle_alpha 97.06352401 +_cell_angle_beta 89.99679651 +_cell_angle_gamma 113.02452189 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural YbAgH8C14(NO4)2 +_chemical_formula_sum 'Yb4 Ag4 H32 C56 N8 O32' +_cell_volume 1685.01309881 +_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 0.78181849 0.32455040 0.58396801 1 0 0.528249 0 1.379953 0 0 0.365939 0 1.79993 0 0 0.39907 0 1.755402 0 0 0.48469 0.344199 0 1.830194 0 +Ag Ag1 1 0.45773641 0.67533851 0.91601436 1 0 0.527382 0 1.382135 0 0 0.365816 0 1.802072 0 0 0.398854 0 1.757585 0 0 0.484979 0.344134 0 1.832314 0 +Ag Ag2 1 0.21818112 0.67545149 0.41603400 1 0 0.528313 0 1.380018 0 0 0.365986 0 1.800031 0 0 0.399113 0 1.755501 0 0 0.484741 0.344249 0 1.830287 0 +Ag Ag3 1 0.54225798 0.32465507 0.08398210 1 0 0.527393 0 1.382172 0 0 0.3658 0 1.802142 0 0 0.398838 0 1.757656 0 0 0.484971 0.344112 0 1.832376 0 +C C4 1 0.21031545 0.36702890 0.53787346 1 0 -0.11464 0 3.7461 0 0 -0.087298 0 3.976306 0 0 -0.099516 0 3.99841 0 0 -0.011774 -0.079182 0 3.960111 0 +C C5 1 0.84312826 0.63304028 0.96234841 1 0 -0.114135 0 3.743994 0 0 -0.087961 0 3.976156 0 0 -0.100139 0 3.998194 0 0 -0.012071 -0.07989 0 3.960043 0 +C C6 1 0.78968633 0.63297094 0.46212732 1 0 -0.11455 0 3.746146 0 0 -0.087191 0 3.976298 0 0 -0.099411 0 3.998408 0 0 -0.011757 -0.079074 0 3.9601 0 +C C7 1 0.15687155 0.36695774 0.03765236 1 0 -0.114012 0 3.743814 0 0 -0.08794 0 3.976126 0 0 -0.10012 0 3.998162 0 0 -0.012011 -0.079866 0 3.960009 0 +C C8 1 0.27017245 0.12818776 0.31540732 1 0 -0.010733 0 3.685101 0 0 0.007535 0 3.914765 0 0 0.00606 0 3.931864 0 0 0.006849 0.00882 0 3.901934 0 +C C9 1 0.14254862 0.87234422 0.18472197 1 0 -0.010002 0 3.683064 0 0 0.00816 0 3.912534 0 0 0.00671 0 3.929669 0 0 0.006568 0.009427 0 3.899682 0 +C C10 1 0.72982744 0.87181470 0.68459286 1 0 -0.010661 0 3.684977 0 0 0.007555 0 3.914769 0 0 0.006078 0 3.931868 0 0 0.006871 0.008841 0 3.901937 0 +C C11 1 0.85745042 0.12765653 0.81527881 1 0 -0.010083 0 3.682982 0 0 0.008073 0 3.912455 0 0 0.006615 0 3.929588 0 0 0.006538 0.009346 0 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0 0 -0.401081 -0.659838 0 2.403703 0 +O O112 1 0.24064729 0.01104977 0.42594618 1 0 -0.704742 0 2.054287 0 0 -0.663139 0 2.301709 0 0 -0.701535 0 2.291045 0 0 -0.371012 -0.644489 0 2.306245 0 +O O113 1 0.22956586 0.98906972 0.07394535 1 0 -0.70495 0 2.051229 0 0 -0.664305 0 2.299668 0 0 -0.702614 0 2.288969 0 0 -0.372169 -0.645744 0 2.304281 0 +O O114 1 0.75934844 0.98895075 0.57405338 1 0 -0.704762 0 2.054261 0 0 -0.663126 0 2.301738 0 0 -0.701518 0 2.291066 0 0 -0.370995 -0.644478 0 2.306271 0 +O O115 1 0.77043131 0.01092728 0.92605480 1 0 -0.704869 0 2.051299 0 0 -0.664203 0 2.299675 0 0 -0.70252 0 2.28896 0 0 -0.37208 -0.645636 0 2.304295 0 +O O116 1 0.46176824 0.11643675 0.55937770 1 0 -0.654322 0 2.080642 0 0 -0.617917 0 2.336336 0 0 -0.652956 0 2.323144 0 0 -0.375686 -0.601372 0 2.34332 0 +O O117 1 0.34558106 0.88355521 0.94047666 1 0 -0.655712 0 2.078118 0 0 -0.619988 0 2.335323 0 0 -0.654965 0 2.322052 0 0 -0.376937 -0.603494 0 2.342282 0 +O O118 1 0.53823581 0.88356547 0.44062126 1 0 -0.654288 0 2.080507 0 0 -0.617907 0 2.336222 0 0 -0.652937 0 2.323007 0 0 -0.375695 -0.601368 0 2.343217 0 +O O119 1 0.65440976 0.11644191 0.05952410 1 0 -0.655583 0 2.078069 0 0 -0.619831 0 2.335329 0 0 -0.654798 0 2.322077 0 0 -0.376873 -0.603335 0 2.342281 0 +O O120 1 0.66138283 0.12810919 0.47967744 1 0 -0.650335 0 2.136581 0 0 -0.596627 0 2.395702 0 0 -0.633339 0 2.382692 0 0 -0.376584 -0.578652 0 2.403116 0 +O O121 1 0.53336924 0.87189667 0.02033073 1 0 -0.649471 0 2.136044 0 0 -0.596513 0 2.396804 0 0 -0.633145 0 2.383828 0 0 -0.376046 -0.578576 0 2.40417 0 +O O122 1 0.33862576 0.87189360 0.52031968 1 0 -0.650302 0 2.136895 0 0 -0.596579 0 2.395992 0 0 -0.633295 0 2.38299 0 0 -0.376527 -0.578601 0 2.403403 0 +O O123 1 0.46662540 0.12809954 0.97967003 1 0 -0.649473 0 2.135996 0 0 -0.596429 0 2.396734 0 0 -0.633055 0 2.383771 0 0 -0.376056 -0.578493 0 2.404102 0 +O O124 1 0.19570334 0.87561190 0.67146710 1 0 -0.657054 0 2.033462 0 0 -0.623523 0 2.272787 0 0 -0.657314 0 2.257965 0 0 -0.394365 -0.608262 0 2.280047 0 +O O125 1 0.32026295 0.12401852 0.82838980 1 0 -0.656918 0 2.030669 0 0 -0.624771 0 2.27197 0 0 -0.658475 0 2.257091 0 0 -0.39506 -0.609551 0 2.27923 0 +O O126 1 0.80429501 0.12438748 0.32853122 1 0 -0.65714 0 2.033343 0 0 -0.623582 0 2.272745 0 0 -0.657365 0 2.257905 0 0 -0.394356 -0.608324 0 2.280002 0 +O O127 1 0.67972913 0.87598325 0.17161160 1 0 -0.65683 0 2.030787 0 0 -0.624677 0 2.272064 0 0 -0.658376 0 2.257182 0 0 -0.39498 -0.60946 0 2.279328 0 +O O128 1 0.16827546 0.87868173 0.80822750 1 0 -0.639342 0 2.052907 0 0 -0.605969 0 2.299237 0 0 -0.639288 0 2.286157 0 0 -0.375855 -0.590374 0 2.305868 0 +O O129 1 0.28971777 0.12100722 0.69165892 1 0 -0.64057 0 2.054443 0 0 -0.605736 0 2.298783 0 0 -0.639101 0 2.285728 0 0 -0.375871 -0.590121 0 2.305434 0 +O O130 1 0.83172172 0.12131743 0.19176960 1 0 -0.63936 0 2.052799 0 0 -0.605957 0 2.299196 0 0 -0.639285 0 2.286131 0 0 -0.37587 -0.590362 0 2.305825 0 +O O131 1 0.71028187 0.87899261 0.30833696 1 0 -0.640557 0 2.054406 0 0 -0.605731 0 2.298736 0 0 -0.639096 0 2.285684 0 0 -0.375804 -0.590119 0 2.305388 0 +Yb Yb132 1 0.19936776 0.99009553 0.56745235 1 0 2.174116 0 1.809973 0 0 2.111563 0 2.123853 0 0 2.254814 0 1.904433 0 0 1.580154 2.076948 0 2.151346 0 +Yb Yb133 1 0.20922740 0.00963873 0.93241918 1 0 2.178409 0 1.79461 0 0 2.112322 0 2.122889 0 0 2.255103 0 1.904091 0 0 1.580384 2.078049 0 2.149853 0 +Yb Yb134 1 0.80063831 0.00990862 0.43254722 1 0 2.174171 0 1.809838 0 0 2.111635 0 2.123707 0 0 2.254869 0 1.904312 0 0 1.580183 2.077054 0 2.151161 0 +Yb Yb135 1 0.79077162 0.99035985 0.06757975 1 0 2.178379 0 1.794559 0 0 2.112321 0 2.122788 0 0 2.255099 0 1.903999 0 0 1.580399 2.078045 0 2.149745 0 diff --git a/qmof_database/relaxed_structures/qmof-2b2292f.cif b/qmof_database/relaxed_structures/qmof-2b2292f.cif new file mode 100644 index 0000000000000000000000000000000000000000..c6e540f874df65a785553cf17cd624ce71694c93 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-2b2292f.cif @@ -0,0 +1,123 @@ +# generated using pymatgen +data_MnH6C9N3O4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.37313625 +_cell_length_b 11.16107100 +_cell_length_c 15.09045644 +_cell_angle_alpha 91.31148699 +_cell_angle_beta 89.97280931 +_cell_angle_gamma 106.60644569 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural MnH6C9N3O4 +_chemical_formula_sum 'Mn4 H24 C36 N12 O16' +_cell_volume 1028.33853569 +_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_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 0.05453681 0.50978303 0.25355325 1 0.661572 1.04937 4.540282 2.508106 4.343 +Mn Mn1 1 0.54492789 0.49058481 0.24649871 1 0.662965 1.051296 4.528943 2.510841 4.339 +Mn Mn2 1 0.94547833 0.49023180 0.74643834 1 0.661657 1.049532 4.539984 2.508047 4.342 +Mn Mn3 1 0.45507976 0.50941506 0.75349260 1 0.663014 1.051328 4.528618 2.510953 4.338 +H H4 1 0.98861475 0.31700274 0.00180684 1 0.124574 0.132228 0.0004 0.977528 0.0 +H H5 1 0.67124423 0.68297224 0.49838533 1 0.124403 0.13173 0.000422 0.977178 0.0 +H H6 1 0.01139448 0.68298775 0.99819093 1 0.124545 0.132229 0.000402 0.977542 0.0 +H H7 1 0.32872736 0.31700889 0.50161360 1 0.12445 0.13182 0.000424 0.977083 0.0 +H H8 1 0.21197049 0.40879092 0.93945361 1 0.130905 0.149649 -0.0004 1.004012 0.001 +H H9 1 0.80263903 0.59113131 0.56065102 1 0.130924 0.149749 -0.000398 1.004397 0.001 +H H10 1 0.78803073 0.59120238 0.06054288 1 0.130922 0.149779 -0.000404 1.003952 0.001 +H H11 1 0.19734216 0.40884703 0.43934189 1 0.130947 0.149799 -0.000402 1.004398 0.001 +H H12 1 0.64957240 0.15338097 0.89091218 1 0.118598 0.128998 8.5e-05 1.016329 0.0 +H H13 1 0.49617660 0.84647813 0.60892963 1 0.118685 0.130162 8.8e-05 1.015688 0.0 +H H14 1 0.35042995 0.84661143 0.10907370 1 0.118469 0.12894 8.3e-05 1.016567 0.0 +H H15 1 0.50377779 0.15351880 0.39109477 1 0.118659 0.129945 8.8e-05 1.015568 0.0 +H H16 1 0.47888168 0.32531871 0.89462627 1 0.134149 0.111554 -0.000272 1.044751 0.0 +H H17 1 0.15335308 0.67455115 0.60531825 1 0.134217 0.111866 -0.00027 1.043647 0.0 +H H18 1 0.52112896 0.67467459 0.10536890 1 0.13424 0.111647 -0.000275 1.044669 0.0 +H H19 1 0.84660969 0.32543744 0.39468744 1 0.134262 0.111856 -0.000274 1.043702 0.0 +H H20 1 0.21074696 0.98462199 0.10430083 1 0.11792 0.135338 0.00018 1.042986 0.0 +H H21 1 0.22608003 0.01540648 0.39583403 1 0.117873 0.135446 0.000183 1.042261 0.0 +H H22 1 0.78925605 0.01535919 0.89568351 1 0.117889 0.135223 0.00018 1.043042 0.0 +H H23 1 0.77388608 0.98460448 0.60419196 1 0.117819 0.135447 0.000183 1.042337 0.0 +H H24 1 0.05248298 0.16076418 0.09604549 1 0.133385 0.120977 0.000384 1.019536 0.0 +H H25 1 0.89143009 0.83937072 0.40428571 1 0.133144 0.120049 0.000384 1.020666 0.0 +H H26 1 0.94753160 0.83922445 0.90394827 1 0.13338 0.120983 0.000385 1.019592 0.0 +H H27 1 0.10855491 0.16063095 0.59572354 1 0.133082 0.119995 0.000385 1.02072 0.0 +C C28 1 0.24635885 0.43879174 0.08152487 1 0.228513 0.623677 0.022407 4.139228 0.02 +C C29 1 0.80749876 0.56137158 0.41856787 1 0.227895 0.62231 0.022364 4.139868 0.02 +C C30 1 0.75365336 0.56120155 0.91847229 1 0.228443 0.623675 0.022411 4.139434 0.02 +C C31 1 0.19251170 0.43863390 0.58142222 1 0.227816 0.622262 0.022373 4.140142 0.02 +C C32 1 0.16710262 0.35364725 0.99926398 1 -0.052334 -0.250483 0.002415 3.824365 0.0 +C C33 1 0.81308366 0.64635219 0.50088331 1 -0.05217 -0.249826 0.002483 3.822611 0.0 +C C34 1 0.83290207 0.64634044 0.00073174 1 -0.052347 -0.250601 0.00242 3.824442 0.0 +C C35 1 0.18690565 0.35363924 0.49911316 1 -0.052263 -0.249956 0.002488 3.822606 0.0 +C C36 1 0.19804042 0.25559526 0.29006037 1 0.292923 0.579945 0.047052 4.328318 0.042 +C C37 1 0.94297009 0.74480896 0.21024082 1 0.29273 0.578663 0.047064 4.330961 0.042 +C C38 1 0.80196025 0.74440637 0.70996080 1 0.292681 0.579818 0.047078 4.328642 0.042 +C C39 1 0.05705142 0.25522174 0.78975769 1 0.292539 0.578555 0.047089 4.331639 0.042 +C C40 1 0.44977540 0.05143771 0.99861321 1 0.028824 0.117603 0.025225 3.932187 0.018 +C C41 1 0.39830176 0.94853354 0.50139837 1 0.02887 0.117973 0.02528 3.932203 0.018 +C C42 1 0.55023779 0.94854814 0.00137387 1 0.028839 0.117663 0.025215 3.932752 0.018 +C C43 1 0.60166295 0.05147462 0.49862558 1 0.028987 0.118085 0.025269 3.932003 0.018 +C C44 1 0.52061857 0.15013201 0.93895221 1 -0.061985 -0.137517 0.006633 3.881955 0.003 +C C45 1 0.37041620 0.84976849 0.56099211 1 -0.062251 -0.139892 0.00671 3.883354 0.003 +C C46 1 0.47938895 0.84986132 0.06103500 1 -0.06197 -0.137726 0.006638 3.8826 0.003 +C C47 1 0.62953977 0.15022846 0.43902832 1 -0.062106 -0.139212 0.006711 3.882543 0.003 +C C48 1 0.42708399 0.24739081 0.93932379 1 0.069251 0.054141 0.013376 3.817862 0.008 +C C49 1 0.17952286 0.75252612 0.56067984 1 0.069827 0.055758 0.013369 3.816494 0.008 +C C50 1 0.57292305 0.75260157 0.06066805 1 0.069285 0.054338 0.01337 3.817772 0.008 +C C51 1 0.82044067 0.24746712 0.43933190 1 0.069607 0.055503 0.013367 3.816557 0.008 +C C52 1 0.27743554 0.05620088 0.05599658 1 -0.065803 -0.148845 0.006451 3.917652 0.003 +C C53 1 0.22114660 0.94382568 0.44412410 1 -0.065549 -0.1486 0.006417 3.917674 0.003 +C C54 1 0.72257576 0.94379058 0.94399060 1 -0.065604 -0.148379 0.00645 3.917845 0.003 +C C55 1 0.77882142 0.05617968 0.55589847 1 -0.06541 -0.148675 0.006422 3.917675 0.003 +C C56 1 0.46900939 0.73001171 0.30804513 1 0.300602 0.60278 0.048374 4.290274 0.043 +C C57 1 0.73883534 0.27039955 0.19194202 1 0.300901 0.603326 0.048361 4.291047 0.043 +C C58 1 0.53099867 0.26999839 0.69195897 1 0.300611 0.602859 0.048392 4.290143 0.043 +C C59 1 0.26119160 0.72961064 0.80803888 1 0.300902 0.603153 0.048368 4.291049 0.043 +C C60 1 0.18694419 0.15409139 0.05330081 1 0.064749 0.043085 0.013828 3.823597 0.009 +C C61 1 0.03262581 0.84597535 0.44691684 1 0.064271 0.043304 0.01379 3.825498 0.009 +C C62 1 0.81306896 0.84590380 0.94669108 1 0.064608 0.042863 0.013825 3.823635 0.009 +C C63 1 0.96734772 0.15402536 0.55309901 1 0.064232 0.043403 0.013784 3.825355 0.009 +N N64 1 0.22008615 0.36517948 0.27812225 1 -0.462027 -0.751937 0.0671 3.318277 0.018 +N N65 1 0.85534874 0.63514216 0.22190963 1 -0.462324 -0.751202 0.067078 3.318732 0.018 +N N66 1 0.77991036 0.63481381 0.72187755 1 -0.461966 -0.751854 0.067105 3.318313 0.018 +N N67 1 0.14467201 0.36488389 0.77808084 1 -0.462335 -0.751174 0.067086 3.319067 0.018 +N N68 1 0.37480166 0.63951954 0.26306919 1 -0.467221 -0.754492 0.061216 3.300045 0.012 +N N69 1 0.73488868 0.36080982 0.23697068 1 -0.467011 -0.754279 0.061172 3.301011 0.012 +N N70 1 0.62522178 0.36049621 0.73692574 1 -0.467273 -0.754579 0.061249 3.299947 0.012 +N N71 1 0.26513762 0.63920222 0.76301622 1 -0.466989 -0.754157 0.061192 3.301109 0.012 +N N72 1 0.26142655 0.24847741 0.99554924 1 -0.207742 0.12264 0.020814 3.757777 0.022 +N N73 1 0.01266586 0.75154017 0.50461284 1 -0.207845 0.121329 0.020767 3.757344 0.022 +N N74 1 0.73858519 0.75151496 0.00444657 1 -0.207771 0.122427 0.020817 3.757607 0.022 +N N75 1 0.98730913 0.24845402 0.49539560 1 -0.207678 0.121232 0.020768 3.757325 0.022 +O O76 1 0.56870225 0.81980513 0.35155429 1 -0.244151 -0.418888 0.027263 2.222576 0.029 +O O77 1 0.74901214 0.18069840 0.14839440 1 -0.244996 -0.420112 0.02722 2.222886 0.029 +O O78 1 0.43128728 0.18019933 0.64846163 1 -0.2441 -0.418912 0.027273 2.222667 0.029 +O O79 1 0.25101321 0.81932115 0.85158336 1 -0.245014 -0.42006 0.027224 2.222632 0.029 +O O80 1 0.17876562 0.14709450 0.30331586 1 -0.246402 -0.413204 0.028499 2.206234 0.03 +O O81 1 0.03231920 0.85339384 0.19728622 1 -0.24591 -0.412276 0.028531 2.207367 0.031 +O O82 1 0.82123797 0.85290986 0.69672922 1 -0.246165 -0.41307 0.028514 2.20653 0.03 +O O83 1 0.96769962 0.14663777 0.80272026 1 -0.245702 -0.412167 0.028543 2.207766 0.031 +O O84 1 0.43950010 0.45099828 0.10953875 1 -0.302973 -0.560757 0.039963 2.300052 0.025 +O O85 1 0.98850863 0.54911683 0.39064812 1 -0.302498 -0.559925 0.040133 2.29805 0.025 +O O86 1 0.56051167 0.54898473 0.89045888 1 -0.302914 -0.560689 0.039985 2.299943 0.025 +O O87 1 0.01150932 0.45090361 0.60934159 1 -0.302444 -0.5599 0.04016 2.298154 0.025 +O O88 1 0.10760125 0.48899474 0.11339736 1 -0.295881 -0.536909 0.034436 2.285671 0.021 +O O89 1 0.61862543 0.51135770 0.38654023 1 -0.29579 -0.536051 0.034364 2.287878 0.021 +O O90 1 0.89242129 0.51100979 0.88659669 1 -0.295828 -0.536901 0.034465 2.285917 0.021 +O O91 1 0.38139071 0.48864031 0.61344642 1 -0.295814 -0.536098 0.034395 2.287951 0.021 diff --git a/qmof_database/relaxed_structures/qmof-2eac1e9.cif b/qmof_database/relaxed_structures/qmof-2eac1e9.cif new file mode 100644 index 0000000000000000000000000000000000000000..d0b03edc368d9c5456553244e15ed8ed551764e1 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-2eac1e9.cif @@ -0,0 +1,124 @@ +# generated using pymatgen +data_Zn3Si2H30(C16O5)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.24271217 +_cell_length_b 12.22923299 +_cell_length_c 14.28829544 +_cell_angle_alpha 112.80562030 +_cell_angle_beta 97.17571295 +_cell_angle_gamma 103.65673797 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn3Si2H30(C16O5)2 +_chemical_formula_sum 'Zn3 Si2 H30 C32 O10' +_cell_volume 948.16649880 +_cell_formula_units_Z 1 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.50000755 0.50000386 0.00000059 1 0 1.221195 0 1.800294 0 0 1.079086 0 2.258108 0 0 1.123833 0 2.195683 0 0 0.668188 1.047568 0 2.301132 0 +Zn Zn1 1 0.94674016 0.44423296 0.88271717 1 0 1.192153 0 1.703268 0 0 1.023717 0 2.176067 0 0 1.074141 0 2.109397 0 0 0.678357 0.987846 0 2.222531 0 +Zn Zn2 1 0.05327238 0.55577257 0.11727331 1 0 1.192212 0 1.703132 0 0 1.023741 0 2.175994 0 0 1.074165 0 2.109327 0 0 0.678393 0.987873 0 2.222456 0 +Si Si3 1 0.26954026 0.76112548 0.51550695 1 0 0.992276 0 3.420227 0 0 0.872828 0 3.806724 0 0 0.893406 0 3.800847 0 0 0.12673 0.858487 0 3.810619 0 +Si Si4 1 0.73044690 0.23887949 0.48449993 1 0 0.9922 0 3.420156 0 0 0.872744 0 3.806697 0 0 0.893315 0 3.800849 0 0 0.12674 0.858407 0 3.810579 0 +H H5 1 0.72995922 0.34957404 0.99286181 1 0 0.427826 0 0.832534 0 0 0.411772 0 0.881527 0 0 0.420597 0 0.869784 0 0 0.31332 0.405328 0 0.888261 0 +H H6 1 0.27005327 0.65043421 0.00712395 1 0 0.427922 0 0.832564 0 0 0.41187 0 0.881528 0 0 0.420703 0 0.869674 0 0 0.313356 0.405428 0 0.888253 0 +H H7 1 0.15815905 0.73944563 0.70252488 1 0 0.080215 0 0.954884 0 0 0.093201 0 1.012807 0 0 0.095555 0 1.012806 0 0 0.100192 0.091507 0 1.012914 0 +H H8 1 0.84184914 0.26055527 0.29747432 1 0 0.08018 0 0.954785 0 0 0.093135 0 1.012744 0 0 0.095489 0 1.012746 0 0 0.100165 0.091447 0 1.012843 0 +H H9 1 0.29317663 0.64807623 0.81621436 1 0 0.094227 0 0.953756 0 0 0.103423 0 1.015967 0 0 0.107171 0 1.012905 0 0 0.100351 0.100664 0 1.018326 0 +H H10 1 0.70681697 0.35191411 0.18377631 1 0 0.094219 0 0.953664 0 0 0.103468 0 1.015835 0 0 0.107219 0 1.012768 0 0 0.100338 0.10071 0 1.0182 0 +H H11 1 0.80020606 0.56634832 0.64574270 1 0 0.093619 0 0.967522 0 0 0.104491 0 1.031499 0 0 0.107112 0 1.030499 0 0 0.103859 0.102589 0 1.032292 0 +H H12 1 0.19980186 0.43365161 0.35425197 1 0 0.093631 0 0.967711 0 0 0.104546 0 1.03163 0 0 0.107167 0 1.03063 0 0 0.103903 0.102645 0 1.032419 0 +H H13 1 0.65838252 0.65183642 0.52791783 1 0 0.072809 0 0.997591 0 0 0.08602 0 1.06045 0 0 0.087913 0 1.061015 0 0 0.096553 0.084645 0 1.06013 0 +H H14 1 0.34162454 0.34817177 0.47207946 1 0 0.072627 0 0.997696 0 0 0.085946 0 1.060443 0 0 0.08787 0 1.060981 0 0 0.096521 0.084573 0 1.060116 0 +H H15 1 0.89862882 0.88226893 0.52076223 1 0 0.071576 0 1.000042 0 0 0.083636 0 1.064271 0 0 0.085545 0 1.06479 0 0 0.096284 0.082272 0 1.063987 0 +H H16 1 0.10134794 0.11771930 0.47925399 1 0 0.071597 0 0.999948 0 0 0.083604 0 1.064221 0 0 0.085513 0 1.06474 0 0 0.096268 0.08224 0 1.063939 0 +H H17 1 0.85799369 0.08052211 0.64416551 1 0 0.093699 0 0.964137 0 0 0.104325 0 1.028441 0 0 0.107048 0 1.027282 0 0 0.103831 0.102353 0 1.029353 0 +H H18 1 0.14197036 0.91946399 0.35585691 1 0 0.09349 0 0.964424 0 0 0.104235 0 1.028604 0 0 0.106958 0 1.027444 0 0 0.103864 0.102267 0 1.029512 0 +H H19 1 0.51188201 0.16545815 0.83995308 1 0 0.087529 0 0.956498 0 0 0.097635 0 1.018111 0 0 0.101348 0 1.015101 0 0 0.098333 0.09493 0 1.020398 0 +H H20 1 0.48811103 0.83453697 0.16006570 1 0 0.087494 0 0.956538 0 0 0.097684 0 1.01807 0 0 0.101369 0 1.015089 0 0 0.098359 0.094977 0 1.020358 0 +H H21 1 0.55645057 0.96894246 0.71616757 1 0 0.081362 0 0.95223 0 0 0.093706 0 1.01029 0 0 0.096065 0 1.010342 0 0 0.100435 0.092009 0 1.010351 0 +H H22 1 0.44354702 0.03105998 0.28383216 1 0 0.081239 0 0.952262 0 0 0.093618 0 1.010304 0 0 0.095979 0 1.010358 0 0 0.100405 0.091912 0 1.010362 0 +H H23 1 0.54043670 0.72161657 0.40109970 1 0 0.150094 0 0.979639 0 0 0.168038 0 1.039438 0 0 0.169821 0 1.040041 0 0 0.091147 0.166775 0 1.038993 0 +H H24 1 0.45955510 0.27839029 0.59889759 1 0 0.150033 0 0.979628 0 0 0.168001 0 1.039412 0 0 0.169782 0 1.040017 0 0 0.091131 0.166741 0 1.038961 0 +H H25 1 0.58439745 0.88527511 0.46812025 1 0 0.152167 0 0.986318 0 0 0.171762 0 1.042752 0 0 0.173132 0 1.04458 0 0 0.090533 0.170755 0 1.041509 0 +H H26 1 0.41559770 0.11473553 0.53188057 1 0 0.152199 0 0.986393 0 0 0.171808 0 1.042791 0 0 0.173175 0 1.044622 0 0 0.090557 0.1708 0 1.041549 0 +H H27 1 0.34801899 0.78885841 0.36049599 1 0 0.15939 0 0.985245 0 0 0.176904 0 1.045719 0 0 0.179244 0 1.045732 0 0 0.093119 0.175189 0 1.045797 0 +H H28 1 0.65196754 0.21115107 0.63950321 1 0 0.159422 0 0.985256 0 0 0.176911 0 1.045731 0 0 0.179249 0 1.045745 0 0 0.093124 0.175195 0 1.045812 0 +H H29 1 0.02872288 0.57622215 0.35781902 1 0 0.159553 0 0.985031 0 0 0.176771 0 1.045844 0 0 0.179006 0 1.046053 0 0 0.09288 0.175145 0 1.045762 0 +H H30 1 0.97129331 0.42379083 0.64217270 1 0 0.159606 0 0.985011 0 0 0.176811 0 1.045816 0 0 0.179048 0 1.046022 0 0 0.092906 0.175185 0 1.045738 0 +H H31 1 0.88250092 0.68656669 0.39802091 1 0 0.150893 0 0.978237 0 0 0.168486 0 1.038875 0 0 0.170496 0 1.039204 0 0 0.090788 0.167069 0 1.038617 0 +H H32 1 0.11749432 0.31343381 0.60197384 1 0 0.150919 0 0.978163 0 0 0.168489 0 1.038814 0 0 0.170498 0 1.039143 0 0 0.090781 0.167072 0 1.038552 0 +H H33 1 0.90044876 0.58977193 0.46387567 1 0 0.151608 0 0.982594 0 0 0.171402 0 1.038475 0 0 0.172808 0 1.040225 0 0 0.090049 0.170357 0 1.037303 0 +H H34 1 0.09955007 0.41021850 0.53610835 1 0 0.151572 0 0.982635 0 0 0.17133 0 1.038555 0 0 0.172732 0 1.040315 0 0 0.089994 0.170293 0 1.03737 0 +C C35 1 0.39605790 0.70080101 0.60493479 1 0 -0.275462 0 3.73373 0 0 -0.230911 0 3.97916 0 0 -0.236364 0 4.002116 0 0 -0.055292 -0.226959 0 3.963361 0 +C C36 1 0.60392790 0.29920016 0.39506098 1 0 -0.275423 0 3.733495 0 0 -0.23087 0 3.978911 0 0 -0.236321 0 4.001875 0 0 -0.055284 -0.22691 0 3.963102 0 +C C37 1 0.29775245 0.70043195 0.68843339 1 0 -0.052888 0 3.785618 0 0 -0.070333 0 4.031022 0 0 -0.073115 0 4.053665 0 0 -0.081376 -0.068416 0 4.015453 0 +C C38 1 0.70224470 0.29956956 0.31156601 1 0 -0.052873 0 3.78562 0 0 -0.070289 0 4.031036 0 0 -0.073073 0 4.053682 0 0 -0.081353 -0.068372 0 4.01546 0 +C C39 1 0.37434786 0.65065587 0.75360501 1 0 -0.059675 0 3.728832 0 0 -0.082515 0 3.97561 0 0 -0.082436 0 3.99597 0 0 -0.0823 -0.082391 0 3.961738 0 +C C40 1 0.62564103 0.34933160 0.24638653 1 0 -0.059588 0 3.728732 0 0 -0.082477 0 3.975495 0 0 -0.082392 0 3.995857 0 0 -0.082248 -0.082353 0 3.961635 0 +C C41 1 0.55573824 0.60158609 0.73844256 1 0 -0.072676 0 3.761564 0 0 -0.048263 0 3.989399 0 0 -0.057233 0 4.013343 0 0 -0.019821 -0.042362 0 3.973156 0 +C C42 1 0.44426066 0.39841174 0.26154946 1 0 -0.072788 0 3.761677 0 0 -0.048352 0 3.989521 0 0 -0.057338 0 4.013479 0 0 -0.019865 -0.042452 0 3.973291 0 +C C43 1 0.65914012 0.60420333 0.65750065 1 0 -0.072685 0 3.727248 0 0 -0.096375 0 3.97429 0 0 -0.096036 0 3.994745 0 0 -0.085738 -0.096411 0 3.960379 0 +C C44 1 0.34084747 0.39579417 0.34248705 1 0 -0.072632 0 3.727435 0 0 -0.096383 0 3.974487 0 0 -0.096037 0 3.994946 0 0 -0.085716 -0.096419 0 3.960576 0 +C C45 1 0.57859131 0.65267600 0.59157341 1 0 -0.051392 0 3.799046 0 0 -0.069784 0 4.043191 0 0 -0.072718 0 4.066537 0 0 -0.085713 -0.06785 0 4.027375 0 +C C46 1 0.42139897 0.34733079 0.40842096 1 0 -0.051208 0 3.798757 0 0 -0.069674 0 4.042909 0 0 -0.072636 0 4.066237 0 0 -0.085702 -0.067741 0 4.027088 0 +C C47 1 0.63060710 0.54472877 0.80710705 1 0 0.681234 0 3.873238 0 0 0.63459 0 4.15531 0 0 0.670722 0 4.146499 0 0 0.224338 0.609968 0 4.160508 0 +C C48 1 0.36941496 0.45527338 0.19288644 1 0 0.681369 0 3.873374 0 0 0.634721 0 4.155446 0 0 0.670858 0 4.146627 0 0 0.224378 0.610096 0 4.160657 0 +C C49 1 0.23022488 0.91029829 0.60826982 1 0 -0.274758 0 3.727048 0 0 -0.230483 0 3.97228 0 0 -0.235875 0 3.995067 0 0 -0.054295 -0.226571 0 3.956625 0 +C C50 1 0.76977912 0.08969152 0.39173534 1 0 -0.274947 0 3.726827 0 0 -0.230695 0 3.972035 0 0 -0.236079 0 3.994806 0 0 -0.054429 -0.226788 0 3.956387 0 +C C51 1 0.03452674 0.94389202 0.59041098 1 0 -0.051304 0 3.797676 0 0 -0.067905 0 4.040588 0 0 -0.07087 0 4.063813 0 0 -0.083766 -0.066007 0 4.024881 0 +C C52 1 0.96546594 0.05609845 0.40960067 1 0 -0.051273 0 3.797587 0 0 -0.067796 0 4.04051 0 0 -0.070758 0 4.063736 0 0 -0.083795 -0.065903 0 4.024815 0 +C C53 1 0.01000033 0.05503962 0.65961353 1 0 -0.073408 0 3.728112 0 0 -0.097128 0 3.975287 0 0 -0.096741 0 3.995638 0 0 -0.085109 -0.097205 0 3.961493 0 +C C54 1 0.98996324 0.94494185 0.34040456 1 0 -0.072914 0 3.728095 0 0 -0.096749 0 3.975243 0 0 -0.09636 0 3.995594 0 0 -0.084911 -0.096828 0 3.961455 0 +C C55 1 0.18134183 0.13519112 0.75046500 1 0 -0.068979 0 3.758142 0 0 -0.043554 0 3.985634 0 0 -0.052589 0 4.009784 0 0 -0.020322 -0.03764 0 3.969284 0 +C C56 1 0.81863524 0.86480078 0.24954892 1 0 -0.069403 0 3.758471 0 0 -0.043995 0 3.986091 0 0 -0.053033 0 4.010235 0 0 -0.020559 -0.038083 0 3.96975 0 +C C57 1 0.37809425 0.10275624 0.76963121 1 0 -0.062535 0 3.732085 0 0 -0.0856 0 3.978009 0 0 -0.085725 0 3.998724 0 0 -0.083558 -0.085337 0 3.963914 0 +C C58 1 0.62189621 0.89722957 0.23037809 1 0 -0.062249 0 3.732272 0 0 -0.085404 0 3.978226 0 0 -0.085505 0 3.998947 0 0 -0.083523 -0.085152 0 3.964129 0 +C C59 1 0.40218284 0.99243132 0.69940523 1 0 -0.046393 0 3.783189 0 0 -0.063696 0 4.029159 0 0 -0.066381 0 4.051806 0 0 -0.078899 -0.061851 0 4.013598 0 +C C60 1 0.59780825 0.00755810 0.30059478 1 0 -0.046261 0 3.782859 0 0 -0.06357 0 4.028815 0 0 -0.066257 0 4.05146 0 0 -0.078791 -0.061705 0 4.013235 0 +C C61 1 0.15775038 0.25412693 0.82619366 1 0 0.675465 0 3.873326 0 0 0.625937 0 4.159724 0 0 0.662005 0 4.151252 0 0 0.219402 0.601318 0 4.164732 0 +C C62 1 0.84226271 0.74587880 0.17382142 1 0 0.675493 0 3.873867 0 0 0.625947 0 4.160263 0 0 0.662016 0 4.151792 0 0 0.219378 0.601332 0 4.165257 0 +C C63 1 0.45554353 0.79311390 0.42963877 1 0 -0.693018 0 3.601187 0 0 -0.731873 0 3.822104 0 0 -0.741802 0 3.82756 0 0 -0.297439 -0.724731 0 3.818236 0 +C C64 1 0.54444734 0.20689480 0.57036325 1 0 -0.693012 0 3.601328 0 0 -0.731859 0 3.822267 0 0 -0.741778 0 3.827732 0 0 -0.29743 -0.724721 0 3.818406 0 +C C65 1 0.99341935 0.64302527 0.42702174 1 0 -0.692818 0 3.600366 0 0 -0.731999 0 3.823575 0 0 -0.741993 0 3.828946 0 0 -0.2958 -0.724821 0 3.819753 0 +C C66 1 0.00658519 0.35698100 0.57297407 1 0 -0.692832 0 3.600242 0 0 -0.731947 0 3.823485 0 0 -0.74194 0 3.828863 0 0 -0.295747 -0.724778 0 3.819654 0 +O O67 1 0.78664401 0.43228805 0.99557024 1 0 -0.99335 0 1.948403 0 0 -0.897597 0 2.263808 0 0 -0.930033 0 2.220132 0 0 -0.556351 -0.87449 0 2.291899 0 +O O68 1 0.21337167 0.56772030 0.00441785 1 0 -0.993467 0 1.948347 0 0 -0.897737 0 2.263884 0 0 -0.930178 0 2.220057 0 0 -0.556385 -0.874636 0 2.29197 0 +O O69 1 0.49976419 0.51986770 0.86173059 1 0 -0.654334 0 2.100833 0 0 -0.592714 0 2.362212 0 0 -0.620634 0 2.348144 0 0 -0.314116 -0.573296 0 2.371321 0 +O O70 1 0.50028344 0.48013797 0.13827337 1 0 -0.654478 0 2.100867 0 0 -0.592868 0 2.362251 0 0 -0.620789 0 2.348179 0 0 -0.314211 -0.573447 0 2.371369 0 +O O71 1 0.82346717 0.52335549 0.80407096 1 0 -0.664051 0 2.046697 0 0 -0.587657 0 2.31911 0 0 -0.617552 0 2.300573 0 0 -0.322926 -0.566773 0 2.331285 0 +O O72 1 0.17654884 0.47663899 0.19590076 1 0 -0.664104 0 2.046826 0 0 -0.587728 0 2.31926 0 0 -0.617625 0 2.300726 0 0 -0.322946 -0.566839 0 2.331436 0 +O O73 1 0.99143984 0.28804490 0.79562411 1 0 -0.658008 0 2.052505 0 0 -0.580255 0 2.32625 0 0 -0.610454 0 2.30894 0 0 -0.317936 -0.559178 0 2.337627 0 +O O74 1 0.00856789 0.71195606 0.20438559 1 0 -0.657935 0 2.052657 0 0 -0.58014 0 2.326385 0 0 -0.610341 0 2.309076 0 0 -0.317855 -0.559067 0 2.337757 0 +O O75 1 0.29765312 0.31344154 0.91468926 1 0 -0.660536 0 2.065502 0 0 -0.599521 0 2.319691 0 0 -0.626486 0 2.304971 0 0 -0.323845 -0.580679 0 2.329258 0 +O O76 1 0.70240027 0.68656614 0.08531711 1 0 -0.660655 0 2.065871 0 0 -0.599642 0 2.320073 0 0 -0.626601 0 2.305341 0 0 -0.323897 -0.580802 0 2.32963 0 diff --git a/qmof_database/relaxed_structures/qmof-3355877.cif b/qmof_database/relaxed_structures/qmof-3355877.cif new file mode 100644 index 0000000000000000000000000000000000000000..b0c916eacfa1efdb3b63df63890b15ca376eb314 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-3355877.cif @@ -0,0 +1,88 @@ +# generated using pymatgen +data_MnH14C18(N2O)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.12192547 +_cell_length_b 8.13500210 +_cell_length_c 8.94903126 +_cell_angle_alpha 83.14022446 +_cell_angle_beta 69.41008144 +_cell_angle_gamma 64.41908808 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural MnH14C18(N2O)4 +_chemical_formula_sum 'Mn1 H14 C18 N8 O4' +_cell_volume 498.88439393 +_cell_formula_units_Z 1 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Mn Mn0 1 0.99999785 0.99999936 0.99999914 1 0.943211 -1.130173 3.062988 -1.101 0.913586 -1.040208 3.591843 -1.003 0.950722 -1.040473 3.525801 -1.005 0.825841 0.885723 -1.019799 3.636777 -0.977 +H H1 1 0.94146062 0.01253854 0.30666519 1 0.418438 -0.000335 0.884966 -0.001 0.387014 -4.3e-05 0.950347 -0.001 0.396915 1.8e-05 0.936358 -0.001 0.301154 0.379735 -7e-06 0.960512 -0.001 +H H2 1 0.05854152 0.98745949 0.69333237 1 0.41843 -0.000334 0.884965 -0.001 0.387016 -4.3e-05 0.950331 -0.001 0.396916 1.8e-05 0.936344 -0.001 0.301159 0.37974 -7e-06 0.960494 -0.001 +H H3 1 0.17171571 0.93032648 0.21152153 1 0.412644 0.000741 0.881941 0.0 0.383516 0.000524 0.952489 0.0 0.392352 0.000519 0.940182 0.0 0.301759 0.377317 0.000332 0.961036 0.0 +H H4 1 0.82828719 0.06967289 0.78847230 1 0.412722 0.000743 0.881899 0.0 0.383592 0.000524 0.952399 0.0 0.392426 0.000519 0.940095 0.0 0.301798 0.377393 0.000332 0.960944 0.0 +H H5 1 0.86791970 0.65704676 0.31573561 1 0.061922 1e-06 0.928337 0.0 0.074651 -1.5e-05 0.991087 0.0 0.074342 -3e-06 0.991491 0.0 0.104862 0.074811 -3e-05 0.990829 0.0 +H H6 1 0.13207990 0.34295402 0.68426580 1 0.061909 2e-06 0.92836 0.0 0.074642 -1.6e-05 0.991106 0.0 0.074329 -2e-06 0.991512 0.0 0.104864 0.074802 -3e-05 0.990846 0.0 +H H7 1 0.91171955 0.48757955 0.17820759 1 0.043656 4.1e-05 0.964888 0.0 0.057252 -6.3e-05 1.033242 0.0 0.056268 -4.7e-05 1.034666 0.0 0.099358 0.057667 -9.6e-05 1.032472 0.0 +H H8 1 0.08827995 0.51241850 0.82179080 1 0.043668 4.2e-05 0.964874 0.0 0.057264 -6.4e-05 1.033223 0.0 0.056279 -4.7e-05 1.034645 0.0 0.09938 0.05768 -9.6e-05 1.032455 0.0 +H H9 1 0.59053141 0.57303009 0.39618074 1 0.11398 1.2e-05 0.962318 0.0 0.136412 5e-06 1.022284 0.0 0.136303 1e-06 1.02458 0.0 0.094849 0.136402 1.1e-05 1.020728 0.0 +H H10 1 0.40946867 0.42696660 0.60381985 1 0.114008 1.3e-05 0.962302 0.0 0.136434 5e-06 1.022276 0.0 0.136325 2e-06 1.024573 0.0 0.094858 0.136426 1.1e-05 1.020722 0.0 +H H11 1 0.74597617 0.33795885 0.40091997 1 0.118459 7e-06 0.948091 0.0 0.138885 1.7e-05 1.008137 0.0 0.140932 2.3e-05 1.007502 0.0 0.093302 0.137308 5e-06 1.008737 0.0 +H H12 1 0.25402332 0.66203920 0.59907954 1 0.118457 6e-06 0.948104 0.0 0.138883 1.7e-05 1.008148 0.0 0.14093 2.3e-05 1.007514 0.0 0.093301 0.137311 5e-06 1.00875 0.0 +H H13 1 0.70807777 0.49912975 0.54174560 1 0.108416 2e-06 0.952516 0.0 0.125926 -4e-06 1.018297 0.0 0.127152 -4e-06 1.018421 0.0 0.088585 0.12502 -4e-06 1.018222 0.0 +H H14 1 0.29192364 0.50086693 0.45825345 1 0.108444 -2e-06 0.95255 0.0 0.125955 -4e-06 1.018321 0.0 0.12718 -4e-06 1.018446 0.0 0.088613 0.125049 -4e-06 1.018239 0.0 +C C15 1 0.57138492 0.09449981 0.18963037 1 0.32805 0.02487 3.78446 0.017 0.305414 0.008201 4.05532 0.005 0.325372 0.005559 4.069178 0.003 0.195241 0.289642 0.011344 4.048166 0.007 +C C16 1 0.42861462 0.90550100 0.81037665 1 0.328023 0.024866 3.78455 0.017 0.305385 0.008194 4.055415 0.005 0.325332 0.005551 4.069267 0.003 0.19523 0.289628 0.011343 4.04827 0.007 +C C17 1 0.29925903 0.08119107 0.41067253 1 0.350236 0.003229 3.808284 0.003 0.32052 0.000943 4.093659 0.001 0.335691 0.000987 4.10865 0.001 0.19884 0.310217 0.000933 4.083193 0.001 +C C18 1 0.70074297 0.91880426 0.58932873 1 0.350187 0.003233 3.808118 0.003 0.320467 0.000942 4.093501 0.001 0.335629 0.000983 4.108487 0.001 0.198796 0.310162 0.000932 4.083034 0.001 +C C19 1 0.18036097 0.58865704 0.04990917 1 0.316676 0.01055 3.811269 0.006 0.293982 -0.001261 4.087369 -0.003 0.313229 -0.001693 4.101464 -0.003 0.198756 0.280606 -0.003835 4.076482 -0.004 +C C20 1 0.81964620 0.41133552 0.95008853 1 0.316902 0.010534 3.811324 0.006 0.294221 -0.001259 4.087413 -0.003 0.313465 -0.001692 4.101505 -0.003 0.19887 0.280834 -0.00384 4.076519 -0.004 +C C21 1 0.44722288 0.30844477 0.94225003 1 0.31336 0.002548 3.826888 0.002 0.296386 0.001126 4.097193 0.001 0.308787 0.000957 4.11597 0.001 0.188653 0.288047 0.001075 4.083896 0.001 +C C22 1 0.55278412 0.69156005 0.05775196 1 0.313441 0.002553 3.8269 0.002 0.296484 0.001126 4.097196 0.001 0.308887 0.000951 4.115975 0.001 0.188639 0.288138 0.001075 4.083896 0.001 +C C23 1 0.37206830 0.16420470 0.27111121 1 -0.23901 -0.005776 3.957877 -0.007 -0.225296 -0.003892 4.218854 -0.004 -0.24234 -0.002512 4.232925 -0.003 -0.033881 -0.21275 -0.006786 4.209389 -0.007 +C C24 1 0.62793177 0.83579201 0.72889050 1 -0.238856 -0.005779 3.957807 -0.007 -0.225122 -0.003897 4.218771 -0.004 -0.242135 -0.002514 4.232798 -0.003 -0.033778 -0.21258 -0.006783 4.209311 -0.007 +C C25 1 0.28373673 0.40510195 0.07376525 1 -0.25853 -0.004699 3.97832 -0.006 -0.243952 -0.003796 4.239033 -0.004 -0.261302 -0.002318 4.254014 -0.003 -0.040731 -0.231033 -0.007354 4.227691 -0.007 +C C26 1 0.71626152 0.59489885 0.92623882 1 -0.258635 -0.004714 3.978336 -0.006 -0.244083 -0.00381 4.239111 -0.004 -0.261437 -0.002344 4.2541 -0.003 -0.040742 -0.231156 -0.00735 4.227767 -0.007 +C C27 1 0.23776622 0.32349703 0.22426647 1 0.329531 0.007484 3.792055 0.006 0.285393 0.001249 4.072269 0.002 0.313835 -5.2e-05 4.07716 0.001 0.133461 0.26526 0.004433 4.068625 0.004 +C C28 1 0.76223397 0.67650239 0.77573491 1 0.329579 0.007466 3.792133 0.006 0.285419 0.001254 4.072392 0.002 0.313857 -3.6e-05 4.077279 0.001 0.133462 0.265282 0.004432 4.068757 0.004 +C C29 1 0.88960945 0.51610794 0.30219826 1 0.153322 0.000411 3.577531 0.0 0.094061 0.000131 3.848966 0.0 0.104501 0.000115 3.852821 0.0 -0.06332 0.087078 0.00012 3.846426 0.0 +C C30 1 0.11039591 0.48388872 0.69780068 1 0.153401 0.000416 3.57748 0.0 0.094146 0.000134 3.848907 0.0 0.104599 0.000112 3.852746 0.0 -0.063317 0.087159 0.00012 3.846378 0.0 +C C31 1 0.72456026 0.47807925 0.41755626 1 -0.327843 7e-06 3.698106 0.0 -0.406029 8e-06 3.943782 0.0 -0.408871 2e-05 3.952188 0.0 -0.249486 -0.403772 -2.2e-05 3.938003 0.0 +C C32 1 0.27544117 0.52191743 0.58244167 1 -0.327923 1.1e-05 3.698176 0.0 -0.406117 8e-06 3.943883 0.0 -0.40896 1.9e-05 3.952278 0.0 -0.249541 -0.403865 -2.2e-05 3.938107 0.0 +N N33 1 0.73809996 0.04312841 0.11980438 1 -0.417135 0.007203 3.115607 0.005 -0.392983 0.010105 3.421727 0.008 -0.40767 0.009944 3.423167 0.009 -0.369427 -0.383977 0.008686 3.423466 0.007 +N N34 1 0.26190037 0.95687372 0.88019554 1 -0.417192 0.007205 3.115765 0.005 -0.393046 0.010112 3.421893 0.008 -0.407735 0.009951 3.423337 0.009 -0.369455 -0.384049 0.008686 3.42365 0.007 +N N35 1 0.23230885 0.01737632 0.52714275 1 -0.442777 -0.003589 2.67959 -0.004 -0.408382 -0.002274 2.912565 -0.002 -0.420544 -0.001641 2.920239 -0.002 -0.304491 -0.39992 -0.003768 2.907397 -0.004 +N N36 1 0.76769123 0.98262038 0.47285784 1 -0.442811 -0.003586 2.679375 -0.004 -0.408405 -0.002269 2.91236 -0.002 -0.420572 -0.001636 2.920041 -0.002 -0.304491 -0.399936 -0.003766 2.907189 -0.004 +N N37 1 0.09835308 0.74259689 0.02513474 1 -0.4122 0.012678 3.102039 0.013 -0.387309 0.012811 3.407777 0.014 -0.402634 0.013591 3.411421 0.014 -0.367042 -0.375104 0.010315 3.402122 0.013 +N N38 1 0.90164020 0.25740936 0.97486471 1 -0.412357 0.012692 3.102226 0.013 -0.387479 0.012809 3.407982 0.014 -0.402804 0.013588 3.411624 0.014 -0.36712 -0.375261 0.010312 3.40231 0.013 +N N39 1 0.57996410 0.23261170 0.82916202 1 -0.441332 -0.000745 2.68344 -0.001 -0.412776 -0.000949 2.914409 -0.001 -0.423568 -0.000727 2.925191 -0.001 -0.307526 -0.405074 -0.002494 2.906806 -0.002 +N N40 1 0.42002851 0.76739595 0.17084531 1 -0.441406 -0.000743 2.683363 -0.001 -0.412855 -0.000944 2.914322 -0.001 -0.423655 -0.000715 2.925113 -0.001 -0.307509 -0.405147 -0.002495 2.906719 -0.002 +O O41 1 0.04411847 0.02665980 0.21035077 1 -0.74562 0.010364 1.970167 0.012 -0.705976 -0.002088 2.172612 0.001 -0.740163 -0.001799 2.147752 0.001 -0.530706 -0.680353 -0.00306 2.189245 0.0 +O O42 1 0.95588311 0.97333958 0.78964347 1 -0.745695 0.010358 1.970147 0.012 -0.706064 -0.00209 2.172567 0.001 -0.740249 -0.0018 2.147703 0.001 -0.530744 -0.68044 -0.003063 2.189195 0.0 +O O43 1 0.06491230 0.39485980 0.33788254 1 -0.255846 9.5e-05 2.346881 0.0 -0.173492 -0.000628 2.580078 -0.001 -0.19393 -0.000698 2.581515 -0.001 -0.14517 -0.159986 0.000104 2.579274 0.0 +O O44 1 0.93508467 0.60514100 0.66211858 1 -0.255905 9.4e-05 2.346947 0.0 -0.17354 -0.000629 2.580151 -0.001 -0.193986 -0.000694 2.581588 -0.001 -0.145155 -0.160033 0.000105 2.579352 0.0 diff --git a/qmof_database/relaxed_structures/qmof-351413a.cif b/qmof_database/relaxed_structures/qmof-351413a.cif new file mode 100644 index 0000000000000000000000000000000000000000..fdc595f8d6cd83367ca0c22537ddc2fc254db535 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-351413a.cif @@ -0,0 +1,134 @@ +# generated using pymatgen +data_Co3H34C36(N5O9)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.38382125 +_cell_length_b 12.02185784 +_cell_length_c 12.45452050 +_cell_angle_alpha 67.38054141 +_cell_angle_beta 70.26097369 +_cell_angle_gamma 65.28631679 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Co3H34C36(N5O9)2 +_chemical_formula_sum 'Co3 H34 C36 N10 O18' +_cell_volume 1274.34160064 +_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 +Co Co0 1 0.83603601 0.41223174 0.91063646 1 1.230081 2.575311 0.667482 0.852621 2.747162 2.562969 2.527 +Co Co1 1 0.16224851 0.58760334 0.08972242 1 1.228801 -2.552166 0.667576 0.860897 -2.758925 2.540382 -2.5 +Co Co2 1 0.50345632 0.49975819 0.99810625 1 1.312169 2.596546 0.628732 0.995689 2.805383 2.302785 2.584 +H H3 1 0.49487522 0.20447595 0.01019749 1 0.135917 8e-05 0.113976 0.13012 -5.3e-05 1.028494 0.0 +H H4 1 0.50435781 0.79574856 0.98985647 1 0.137716 6.1e-05 0.113872 0.129656 -7.5e-05 1.029008 0.0 +H H5 1 0.08721661 0.52675048 0.84192473 1 0.12589 0.00084 0.124961 0.125695 0.000185 0.994722 0.001 +H H6 1 0.91175893 0.47341895 0.15825185 1 0.130439 -0.000816 0.125123 0.125505 -0.000182 0.99497 -0.001 +H H7 1 0.90414053 0.07753372 0.25996673 1 0.094875 0.000111 0.115349 0.098276 3.2e-05 1.000148 0.0 +H H8 1 0.09646175 0.92219932 0.74008677 1 0.093543 -0.000102 0.114989 0.098018 -5e-05 1.001245 0.0 +H H9 1 0.89526200 0.22768095 0.26304635 1 0.115525 0.000112 0.115257 0.093397 1.1e-05 0.994385 0.0 +H H10 1 0.10482700 0.77228389 0.73690270 1 0.117322 9.5e-05 0.114966 0.092854 9.8e-05 0.995248 0.0 +H H11 1 0.36485545 0.37072523 0.87706296 1 0.197778 0.000592 0.126044 0.141511 0.000157 1.045938 0.0 +H H12 1 0.63415073 0.62950322 0.12295015 1 0.195168 -0.000589 0.125667 0.141336 -0.000376 1.047545 0.0 +H H13 1 0.60084337 0.35854564 0.66611593 1 0.026134 -0.000468 0.10949 0.133036 -0.000244 0.951251 0.0 +H H14 1 0.39954243 0.64101501 0.33366656 1 0.024675 -1.1e-05 0.109045 0.132615 2e-06 0.952524 0.0 +H H15 1 0.61547651 0.21693585 0.78608640 1 0.087367 0.001053 0.099894 0.116665 0.000425 1.011506 0.001 +H H16 1 0.38495659 0.78267965 0.21382256 1 0.08558 -0.00129 0.099547 0.115894 -0.000544 1.012724 -0.001 +H H17 1 0.29921976 0.99130171 0.94002753 1 0.105715 -2.2e-05 0.115247 0.127258 -5e-06 0.9899 0.0 +H H18 1 0.70006269 0.00892683 0.05992579 1 0.106204 0.000208 0.115019 0.126706 0.000114 0.989814 0.0 +H H19 1 0.08877989 0.14659135 0.00025700 1 0.175022 0.000605 0.146612 0.123871 0.00011 0.989688 0.0 +H H20 1 0.91053079 0.85344451 0.00012593 1 0.177295 -0.000552 0.146533 0.123977 -8.1e-05 0.990765 -0.001 +H H21 1 0.87075151 0.29267543 0.59908012 1 0.098482 0.000152 0.122356 0.110381 3.5e-05 0.968147 0.0 +H H22 1 0.12960813 0.70726139 0.40088560 1 0.098191 -0.000149 0.122059 0.109772 -3.9e-05 0.968916 0.0 +H H23 1 0.89083576 0.15960445 0.72809179 1 0.112178 9.3e-05 0.119945 0.10769 -2.6e-05 0.970033 0.0 +H H24 1 0.10962925 0.84029725 0.27188706 1 0.116296 -7.6e-05 0.119549 0.107057 2.8e-05 0.97085 0.0 +H H25 1 0.64153218 0.15370100 0.27242299 1 0.071007 0.001335 0.106219 0.130046 0.000484 0.979468 0.001 +H H26 1 0.35916159 0.84526880 0.72776937 1 0.061922 0.00036 0.105896 0.129239 0.000151 0.979876 0.0 +H H27 1 0.62117046 0.30375084 0.28636831 1 0.078438 0.000941 0.107301 0.136273 0.000298 0.957814 0.001 +H H28 1 0.37874481 0.69525337 0.71434544 1 0.075401 -0.000962 0.105731 0.134373 -0.000419 0.958976 -0.001 +H H29 1 0.60514675 0.87519130 0.77013509 1 0.06943 -1.1e-05 0.103559 0.123014 -3.3e-05 0.996812 0.0 +H H30 1 0.39524638 0.12541747 0.22951744 1 0.070992 -0.000456 0.10334 0.122705 -0.000189 0.998551 0.0 +H H31 1 0.61988260 0.81493337 0.65583088 1 0.057202 0.000588 0.109079 0.131634 0.000203 0.961208 0.0 +H H32 1 0.38047260 0.18591148 0.34365083 1 0.057236 -0.000994 0.107669 0.130709 -0.000405 0.962385 0.0 +H H33 1 0.88416745 0.78343002 0.73697271 1 0.114254 0.000234 0.114721 0.093536 5.8e-05 1.006018 0.0 +H H34 1 0.11618312 0.21637150 0.26319605 1 0.120426 -0.000239 0.114457 0.093402 -6.4e-05 1.006964 0.0 +H H35 1 0.88647815 0.75697459 0.60532271 1 0.122693 2.8e-05 0.119668 0.10707 -4e-05 0.971138 0.0 +H H36 1 0.11398868 0.24277621 0.39482426 1 0.133912 -6e-06 0.119733 0.106684 4.1e-05 0.971752 0.0 +C C37 1 0.81468180 0.02139091 0.66633145 1 1.812323 0.000236 0.340371 0.543574 0.000148 4.171306 0.0 +C C38 1 0.18592124 0.97842702 0.33367611 1 1.814723 7.9e-05 0.342031 0.545968 3.6e-05 4.169827 0.0 +C C39 1 0.81300554 0.19735832 0.48057431 1 1.796061 0.000186 0.337418 0.542843 0.000113 4.178137 0.0 +C C40 1 0.18757995 0.80245152 0.51938828 1 1.794992 6e-05 0.337693 0.543907 3.4e-05 4.177528 0.0 +C C41 1 0.81715681 0.98991923 0.48121370 1 1.804311 0.000212 0.334853 0.53893 0.000145 4.187573 0.0 +C C42 1 0.18342826 0.00985686 0.51883483 1 1.805355 4.4e-05 0.335401 0.539981 2e-05 4.186174 0.0 +C C43 1 0.49680654 0.11529379 0.00509285 1 -0.056291 0.001871 -0.087714 -0.153896 0.000963 3.969617 0.001 +C C44 1 0.50243176 0.88494103 0.99493404 1 -0.021992 -0.001475 -0.08801 -0.152803 -0.00078 3.969062 -0.001 +C C45 1 0.38307432 0.11093501 0.97237229 1 0.323355 -0.001032 0.097939 0.164191 -0.000453 4.012134 -0.001 +C C46 1 0.61615974 0.88928941 0.02767097 1 0.260836 0.001253 0.098792 0.164895 0.000556 4.01184 0.001 +C C47 1 0.67521086 0.35389469 0.80899374 1 1.559323 -0.003453 0.225192 0.65047 -0.000683 4.094589 -0.003 +C C48 1 0.32498951 0.64585646 0.19070263 1 1.567439 -0.000429 0.224989 0.652129 -0.000855 4.095413 -0.001 +C C49 1 0.12948153 0.42441748 0.88010654 1 0.374797 0.004227 0.008341 -0.013352 0.002417 3.975093 0.004 +C C50 1 0.86947681 0.57577606 0.12009311 1 0.379988 -0.003982 0.005963 -0.014451 -0.002435 3.976696 -0.004 +C C51 1 0.83666313 0.15979048 0.29429599 1 0.288407 0.000938 -0.057494 -0.025308 0.000438 3.900787 0.001 +C C52 1 0.16375372 0.83990215 0.70578354 1 0.293127 -0.000253 -0.058242 -0.026562 -5.2e-05 3.902025 0.0 +C C53 1 0.26706599 0.34831987 0.89542841 1 0.295676 0.001695 0.00385 -0.095108 0.000912 3.866807 0.001 +C C54 1 0.73194870 0.65192696 0.10460185 1 0.289593 -0.001539 0.003327 -0.095921 -0.00087 3.866261 -0.001 +C C55 1 0.66955542 0.28783674 0.72951204 1 -0.019975 0.010057 -0.156575 -0.308823 0.005345 3.89265 0.008 +C C56 1 0.33077519 0.71184147 0.27036129 1 -0.001295 -0.001524 -0.157487 -0.31024 -0.000724 3.894614 -0.001 +C C57 1 0.73863838 0.27203729 0.11572810 1 1.541826 0.009279 0.21566 0.647255 0.006641 4.086414 0.005 +C C58 1 0.26118117 0.72796514 0.88487320 1 1.541984 0.005981 0.215237 0.647182 0.003048 4.087597 0.006 +C C59 1 0.38618545 0.99576011 0.96690259 1 0.000196 0.001555 -0.080601 -0.141152 0.000776 3.961299 0.001 +C C60 1 0.61308039 0.00448018 0.03308392 1 0.049839 -0.001304 -0.08038 -0.139836 -0.000651 3.960153 -0.001 +C C61 1 0.12546399 0.22858737 0.95948636 1 0.979288 0.006624 0.152598 0.111958 0.003789 3.869523 0.005 +C C62 1 0.87365222 0.77156849 0.04086027 1 0.98075 -0.004538 0.151438 0.110971 -0.002686 3.871828 -0.003 +C C63 1 0.82055091 0.22291897 0.66475642 1 0.311412 0.001562 -0.059758 -0.022686 0.000826 3.894409 0.001 +C C64 1 0.17992728 0.77692009 0.33517653 1 0.286975 0.000542 -0.059336 -0.02075 0.000337 3.895093 0.001 +C C65 1 0.69487997 0.22408408 0.24957108 1 -0.035026 0.002893 -0.162785 -0.315345 0.001603 3.891754 0.002 +C C66 1 0.30530561 0.77517995 0.75086838 1 -0.025943 -0.001187 -0.161882 -0.312771 -0.000721 3.891539 -0.001 +C C67 1 0.67452028 0.80169102 0.72389520 1 -0.03517 0.009695 -0.159822 -0.313904 0.005152 3.893211 0.007 +C C68 1 0.32573594 0.19885450 0.27579109 1 -0.038464 -0.000665 -0.159102 -0.314346 -0.000281 3.892662 0.0 +C C69 1 0.68223790 0.67205110 0.81383265 1 1.56972 -0.002273 0.224622 0.651396 -3e-06 4.10472 -0.003 +C C70 1 0.31749227 0.32866686 0.18564757 1 1.578753 -0.001255 0.225034 0.65058 -0.001328 4.103834 0.0 +C C71 1 0.82449280 0.81462897 0.66740157 1 0.251938 0.001721 -0.063481 -0.024473 0.000901 3.907402 0.001 +C C72 1 0.17604322 0.18528557 0.33260291 1 0.235599 0.000336 -0.064048 -0.024251 0.000234 3.905861 0.0 +N N73 1 0.26348692 0.22391005 0.94507840 1 -1.258698 0.008553 -0.217637 0.019308 0.004071 3.77452 0.007 +N N74 1 0.73561543 0.77629767 0.05506306 1 -1.26059 -0.007703 -0.217868 0.0188 -0.003744 3.775301 -0.006 +N N75 1 0.04208108 0.34901525 0.92047601 1 -1.244732 0.065326 -0.366159 -0.318668 0.034065 3.664534 0.039 +N N76 1 0.95688021 0.65114453 0.07992023 1 -1.246189 -0.064918 -0.366872 -0.321534 -0.034081 3.677046 -0.039 +N N77 1 0.81787645 0.94725313 0.60211623 1 -1.198374 0.000635 -0.255356 -0.247029 0.000281 3.629817 0.0 +N N78 1 0.18305135 0.05249048 0.39785796 1 -1.192812 0.000316 -0.257014 -0.249417 0.000168 3.628226 0.0 +N N79 1 0.81627532 0.14428298 0.60100840 1 -1.206421 0.000642 -0.253118 -0.242387 0.000287 3.625028 0.0 +N N80 1 0.18442368 0.85549442 0.39894073 1 -1.205453 0.000301 -0.254 -0.245171 0.000155 3.625937 0.0 +N N81 1 0.81844347 0.11464254 0.42409986 1 -1.20347 0.000248 -0.255764 -0.246391 9.4e-05 3.62151 0.0 +N N82 1 0.18225517 0.88508176 0.57591440 1 -1.213213 -0.00013 -0.256144 -0.246808 -6.7e-05 3.621219 0.0 +O O83 1 0.80861000 0.59298171 0.82636236 1 -1.152557 0.087642 -0.310126 -0.5381 0.044907 2.369516 0.071 +O O84 1 0.19070903 0.40634706 0.17224086 1 -1.156415 -0.077293 -0.313213 -0.540604 -0.040014 2.363225 -0.059 +O O85 1 0.82033413 0.19753818 0.05472425 1 -1.158283 0.05447 -0.299177 -0.522767 0.027071 2.076651 0.045 +O O86 1 0.17797902 0.80317989 0.94479262 1 -1.162548 -0.024649 -0.300018 -0.524809 -0.012509 2.07734 -0.02 +O O87 1 0.70087833 0.39713517 0.06727871 1 -1.146763 0.129287 -0.329941 -0.607183 0.068603 2.472767 0.104 +O O88 1 0.30049964 0.60302353 0.93427720 1 -1.1462 -0.055537 -0.328866 -0.606949 -0.027834 2.45748 -0.043 +O O89 1 0.79780981 0.36282585 0.79717419 1 -1.133968 0.097717 -0.307699 -0.525639 0.049963 2.369554 0.078 +O O90 1 0.20158588 0.63893942 0.20172233 1 -1.138362 -0.08263 -0.31045 -0.53113 -0.042687 2.364381 -0.062 +O O91 1 0.55933128 0.39436529 0.88162387 1 -1.171966 0.059467 -0.30618 -0.578486 0.032447 2.394664 0.052 +O O92 1 0.44133259 0.60419738 0.11914593 1 -1.177067 0.04784 -0.306345 -0.577955 0.026461 2.3762 0.04 +O O93 1 0.56349421 0.65156071 0.87046734 1 -1.170724 0.059943 -0.308174 -0.580604 0.032782 2.387861 0.052 +O O94 1 0.43568465 0.35031799 0.12997572 1 -1.181215 0.043114 -0.307457 -0.57853 0.024117 2.363848 0.037 +O O95 1 0.81745934 0.92208786 0.42836450 1 -1.125045 0.000219 -0.285419 -0.468925 8.6e-05 2.072325 0.0 +O O96 1 0.18270917 0.07778126 0.57179975 1 -1.126175 6.9e-05 -0.28655 -0.470292 3.8e-05 2.071813 0.0 +O O97 1 0.81239387 0.98017192 0.77365864 1 -1.138838 0.000187 -0.276477 -0.480002 7.2e-05 2.158974 0.0 +O O98 1 0.18784052 0.01980195 0.22641284 1 -1.137963 9.9e-05 -0.277186 -0.480746 4.9e-05 2.15999 0.0 +O O99 1 0.80852211 0.30813256 0.42699031 1 -1.130366 0.000189 -0.283297 -0.473243 8.1e-05 2.086179 0.0 +O O100 1 0.19182076 0.69171841 0.57302464 1 -1.131295 2.4e-05 -0.284183 -0.474176 1e-06 2.085465 0.0 diff --git a/qmof_database/relaxed_structures/qmof-3576bff.cif b/qmof_database/relaxed_structures/qmof-3576bff.cif new file mode 100644 index 0000000000000000000000000000000000000000..1dd3f6a18ecb398ab5b4718db25438f3b6a3cce0 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-3576bff.cif @@ -0,0 +1,110 @@ +# generated using pymatgen +data_AgH12C20(NO)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.28373684 +_cell_length_b 9.55259057 +_cell_length_c 17.43418641 +_cell_angle_alpha 88.64590583 +_cell_angle_beta 84.44164875 +_cell_angle_gamma 73.85931754 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AgH12C20(NO)3 +_chemical_formula_sum 'Ag2 H24 C40 N6 O6' +_cell_volume 841.29645427 +_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 +Ag Ag0 1 0.46268135 0.07554829 0.74985312 1 0 0.465743 0.323362 0 1.87131 0 +Ag Ag1 1 0.53732073 0.92445315 0.25014740 1 0 0.46574 0.323378 0 1.871354 0 +H H2 1 0.80898392 0.22067219 0.83376530 1 0 0.120941 0.109919 0 1.037937 0 +H H3 1 0.97304004 0.22109225 0.66571488 1 0 0.120762 0.109881 0 1.03932 0 +H H4 1 0.19102088 0.77932381 0.16623578 1 0 0.120913 0.109915 0 1.037915 0 +H H5 1 0.02696969 0.77890485 0.33429180 1 0 0.120686 0.109786 0 1.039397 0 +H H6 1 0.21760978 0.39116926 0.09133669 1 0 0.106769 0.112367 0 1.008021 0 +H H7 1 0.39498386 0.39205532 0.40915116 1 0 0.106677 0.111849 0 1.010077 0 +H H8 1 0.78237442 0.60883001 0.90866317 1 0 0.10676 0.112336 0 1.008066 0 +H H9 1 0.60500886 0.60794178 0.59085310 1 0 0.106678 0.111892 0 1.010047 0 +H H10 1 0.81902158 0.78730743 0.81486639 1 0 0.118384 0.090756 0 0.99469 0 +H H11 1 0.39215308 0.78696005 0.68516790 1 0 0.118486 0.091122 0 0.994686 0 +H H12 1 0.18098742 0.21269182 0.18513111 1 0 0.118364 0.090759 0 0.994631 0 +H H13 1 0.60785383 0.21303593 0.31482796 1 0 0.118476 0.09105 0 0.99472 0 +H H14 1 0.36732291 0.89470128 0.95568787 1 0 0.10657 0.111024 0 1.008176 0 +H H15 1 0.73588204 0.89527580 0.54468381 1 0 0.106797 0.111764 0 1.007795 0 +H H16 1 0.63267948 0.10529580 0.04431212 1 0 0.106586 0.111084 0 1.008155 0 +H H17 1 0.26411781 0.10473001 0.45531786 1 0 0.106777 0.111714 0 1.007765 0 +H H18 1 0.58562352 0.42712079 0.86148762 1 0 0.108243 0.120914 0 1.041604 0 +H H19 1 0.98428326 0.42689867 0.63818391 1 0 0.108378 0.121594 0 1.040401 0 +H H20 1 0.41436773 0.57287957 0.13851262 1 0 0.108172 0.120754 0 1.041658 0 +H H21 1 0.01571785 0.57310061 0.36182068 1 0 0.108414 0.121595 0 1.040466 0 +H H22 1 0.18659361 0.70677699 0.89934024 1 0 0.107215 0.114415 0 1.029834 0 +H H23 1 0.10291103 0.70680405 0.60108087 1 0 0.106785 0.113848 0 1.030765 0 +H H24 1 0.81340966 0.29322227 0.10065797 1 0 0.107231 0.114377 0 1.029887 0 +H H25 1 0.89708882 0.29319847 0.39891453 1 0 0.106846 0.113926 0 1.030877 0 +C C26 1 0.89245393 0.10894531 0.85165788 1 0 0.050098 0.039367 0 3.863107 0 +C C27 1 0.00003463 0.10919086 0.64806141 1 0 0.050026 0.038479 0 3.861345 0 +C C28 1 0.10754794 0.89105286 0.14834153 1 0 0.050162 0.039408 0 3.862966 0 +C C29 1 0.99996056 0.89081278 0.35194155 1 0 0.050139 0.038656 0 3.861357 0 +C C30 1 0.10097834 0.07388508 0.89969248 1 0 -0.003357 0.082902 0 4.12159 0 +C C31 1 0.82544819 0.07437909 0.60030432 1 0 -0.003752 0.082987 0 4.121206 0 +C C32 1 0.89901811 0.92610874 0.10030712 1 0 -0.003322 0.08296 0 4.121525 0 +C C33 1 0.17455711 0.92562344 0.39969725 1 0 -0.003779 0.082752 0 4.121194 0 +C C34 1 0.20661874 0.92605217 0.91842676 1 0 -0.063161 -0.080184 0 3.902111 0 +C C35 1 0.86604883 0.92644886 0.58177013 1 0 -0.063114 -0.08134 0 3.905035 0 +C C36 1 0.79338187 0.07394491 0.08157041 1 0 -0.063129 -0.080218 0 3.901918 0 +C C37 1 0.13395837 0.07355368 0.41823139 1 0 -0.06315 -0.081214 0 3.904873 0 +C C38 1 0.10538845 0.82218100 0.88771605 1 0 -0.082515 -0.114655 0 3.98381 0 +C C39 1 0.07040786 0.82223899 0.61250204 1 0 -0.081708 -0.112558 0 3.983038 0 +C C40 1 0.89461347 0.17781716 0.11228221 1 0 -0.082588 -0.11467 0 3.983893 0 +C C41 1 0.92960431 0.17776898 0.38749699 1 0 -0.081784 -0.112736 0 3.983033 0 +C C42 1 0.89917600 0.86663540 0.84068498 1 0 0.043595 0.074508 0 3.938665 0 +C C43 1 0.23320052 0.86643337 0.65932666 1 0 0.043201 0.073785 0 3.938399 0 +C C44 1 0.10082156 0.13336386 0.15931338 1 0 0.043638 0.074547 0 3.938648 0 +C C45 1 0.76681222 0.13356589 0.34067246 1 0 0.043347 0.074017 0 3.938509 0 +C C46 1 0.19979329 0.18544906 0.92670290 1 0 -0.041604 -0.097696 0 4.09564 0 +C C47 1 0.61542994 0.18619670 0.57330869 1 0 -0.042339 -0.098168 0 4.092915 0 +C C48 1 0.80020354 0.81454801 0.07329379 1 0 -0.041628 -0.097674 0 4.095589 0 +C C49 1 0.38458480 0.81380584 0.42669435 1 0 -0.042241 -0.097902 0 4.093005 0 +C C50 1 0.28467964 0.28297323 0.94802283 1 0 -0.030411 -0.07645 0 4.065557 0 +C C51 1 0.43273148 0.28368736 0.55208626 1 0 -0.029312 -0.074967 0 4.064576 0 +C C52 1 0.71531281 0.71702494 0.05197453 1 0 -0.030451 -0.076601 0 4.065696 0 +C C53 1 0.56726262 0.71631845 0.44791671 1 0 -0.029344 -0.075065 0 4.064743 0 +C C54 1 0.38971382 0.39340077 0.97340044 1 0 -0.001464 0.122103 0 4.102543 0 +C C55 1 0.21718995 0.39392903 0.52666642 1 0 -0.001582 0.120844 0 4.105293 0 +C C56 1 0.61027835 0.60660176 0.02659688 1 0 -0.001429 0.122208 0 4.102759 0 +C C57 1 0.78280649 0.60606808 0.47334003 1 0 -0.001573 0.12091 0 4.105063 0 +C C58 1 0.54870641 0.45771718 0.92222733 1 0 -0.078629 -0.117492 0 3.92357 0 +C C59 1 0.99180450 0.45760307 0.57756782 1 0 -0.07969 -0.119836 0 3.927076 0 +C C60 1 0.45128279 0.54228752 0.07776946 1 0 -0.078545 -0.117311 0 3.923516 0 +C C61 1 0.00818493 0.54240057 0.42243702 1 0 -0.079726 -0.119942 0 3.927109 0 +C C62 1 0.34208356 0.43839666 0.05123569 1 0 -0.079383 -0.116723 0 3.944185 0 +C C63 1 0.22168099 0.43897523 0.44899150 1 0 -0.078996 -0.114444 0 3.943512 0 +C C64 1 0.65790973 0.56160369 0.94876105 1 0 -0.079346 -0.116649 0 3.944225 0 +C C65 1 0.77831768 0.56102514 0.55101313 1 0 -0.07909 -0.114709 0 3.943813 0 +N N66 1 0.79218156 0.00809404 0.82378110 1 0 -0.341951 -0.195476 0 3.626008 0 +N N67 1 0.20047174 0.00801317 0.67596877 1 0 -0.341834 -0.194654 0 3.623651 0 +N N68 1 0.20781913 0.99190632 0.17622061 1 0 -0.341982 -0.195557 0 3.625924 0 +N N69 1 0.79952581 0.99199372 0.32402950 1 0 -0.341957 -0.194781 0 3.623888 0 +N N70 1 0.29539561 0.41084241 0.74963124 1 0 0.086948 0.700476 0 4.449738 0 +N N71 1 0.70460144 0.58915794 0.25036656 1 0 0.086948 0.70057 0 4.449686 0 +O O72 1 0.12156005 0.34040123 0.75382029 1 0 -0.207416 -0.459553 0 2.038479 0 +O O73 1 0.53966468 0.33969043 0.74594014 1 0 -0.207971 -0.460317 0 2.040625 0 +O O74 1 0.87844638 0.65959150 0.24618079 1 0 -0.207422 -0.459572 0 2.038463 0 +O O75 1 0.46033365 0.66031863 0.25405865 1 0 -0.207926 -0.460306 0 2.040603 0 +O O76 1 0.22720050 0.54803176 0.74915541 1 0 -0.21543 -0.46369 0 1.903205 0 +O O77 1 0.77278969 0.45196749 0.25083741 1 0 -0.215461 -0.46375 0 1.903203 0 diff --git a/qmof_database/relaxed_structures/qmof-369e546.cif b/qmof_database/relaxed_structures/qmof-369e546.cif new file mode 100644 index 0000000000000000000000000000000000000000..fc114dffa80f0a330d91d333adead482e913fffa --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-369e546.cif @@ -0,0 +1,95 @@ +# generated using pymatgen +data_AlH8C15O6F +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.68032987 +_cell_length_b 15.22230160 +_cell_length_c 17.77005221 +_cell_angle_alpha 88.62923118 +_cell_angle_beta 80.32458523 +_cell_angle_gamma 78.76113835 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AlH8C15O6F +_chemical_formula_sum 'Al2 H16 C30 O12 F2' +_cell_volume 1747.09945611 +_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 0.50000351 0.50000508 0.49999904 1 2.504211 0 0.405201 1.642274 0 2.5727 0 +Al Al1 1 0.00001177 0.49999514 0.49999186 1 2.505281 0 0.397344 1.647028 0 2.580183 0 +H H2 1 0.24331673 0.43170502 0.58065583 1 0.620887 0 0.354059 0.433193 0 0.851361 0 +H H3 1 0.75671470 0.56830105 0.41933229 1 0.620835 0 0.354334 0.433584 0 0.851456 0 +H H4 1 0.67795095 0.46323758 0.27152143 1 0.130991 0 0.115079 0.122037 0 0.995329 0 +H H5 1 0.75730023 0.45793478 0.12939407 1 0.093364 0 0.107958 0.112673 0 0.993619 0 +H H6 1 0.10426348 0.54720313 0.12259570 1 0.09982 0 0.115601 0.140438 0 0.981101 0 +H H7 1 0.89587668 0.45292001 0.87737345 1 0.099983 0 0.115588 0.140325 0 0.981581 0 +H H8 1 0.32207170 0.53671705 0.72848268 1 0.130694 0 0.115041 0.12205 0 0.995524 0 +H H9 1 0.24276780 0.54201409 0.87061168 1 0.094083 0 0.107997 0.112605 0 0.993546 0 +H H10 1 0.70256663 0.93366907 0.52275219 1 0.086841 0 0.104197 0.119 0 1.024325 0 +H H11 1 0.29737686 0.06629333 0.47709040 1 0.087183 0 0.104354 0.119256 0 1.023935 0 +H H12 1 0.56781680 0.22474884 0.49913193 1 0.168947 0 0.104476 0.114808 0 1.040352 0 +H H13 1 0.64134137 0.06198139 0.50971388 1 0.05708 0 0.097014 0.096729 0 1.039948 0 +H H14 1 0.43210964 0.77527866 0.50101901 1 0.170038 0 0.104435 0.114645 0 1.040417 0 +H H15 1 0.35853393 0.93804558 0.49049232 1 0.057484 0 0.097177 0.096874 0 1.039838 0 +H H16 1 0.80322765 0.70048923 0.53516070 1 0.67207 0 0.314779 0.360656 0 0.958598 0 +H H17 1 0.19678850 0.29947463 0.46473488 1 0.673063 0 0.314533 0.360507 0 0.958269 0 +C C18 1 0.83525357 0.33751215 0.48371896 1 1.473441 0 0.258153 0.645308 0 4.09116 0 +C C19 1 0.68526050 0.49480263 0.63755120 1 1.589039 0 0.271732 0.665167 0 4.090578 0 +C C20 1 0.16473917 0.66248072 0.51629197 1 1.473484 0 0.258154 0.645506 0 4.090838 0 +C C21 1 0.31476559 0.50521143 0.36243530 1 1.588789 0 0.271701 0.665095 0 4.090499 0 +C C22 1 0.35062860 0.50533452 0.27746574 1 0.11458 0 -0.01859 -0.15964 0 3.952226 0 +C C23 1 0.55435292 0.48057332 0.23775900 1 -0.083238 0 -0.071715 -0.054515 0 3.981502 0 +C C24 1 0.59850560 0.47803986 0.15877640 1 -0.028802 0 -0.083978 -0.140866 0 3.946914 0 +C C25 1 0.43720302 0.50170113 0.11547728 1 0.175988 0 0.008926 0.172857 0 4.118986 0 +C C26 1 0.23226841 0.52734688 0.15401056 1 0.114613 0 -0.091782 -0.258718 0 3.928387 0 +C C27 1 0.19277764 0.52840736 0.23314706 1 0.331901 0 0.114691 0.294948 0 4.034246 0 +C C28 1 0.48035847 0.50048855 0.03481349 1 -0.567394 0 -0.036193 -0.096361 0 4.091973 0 +C C29 1 0.51978150 0.49954905 0.96517681 1 0.083037 0 -0.035679 -0.095895 0 4.091926 0 +C C30 1 0.56290232 0.49833559 0.88451203 1 0.176417 0 0.008721 0.172447 0 4.120019 0 +C C31 1 0.76783488 0.47274538 0.84596954 1 0.112433 0 -0.091811 -0.258339 0 3.929455 0 +C C32 1 0.80730016 0.47168409 0.76683311 1 0.331064 0 0.114668 0.294399 0 4.035425 0 +C C33 1 0.64941024 0.49470113 0.72252249 1 0.116306 0 -0.018654 -0.159279 0 3.952073 0 +C C34 1 0.44567931 0.51941546 0.76223758 1 -0.082644 0 -0.07164 -0.054613 0 3.981101 0 +C C35 1 0.40157170 0.52194725 0.84122450 1 -0.028465 0 -0.084058 -0.140726 0 3.946612 0 +C C36 1 0.11385663 0.76077158 0.51617833 1 0.016964 0 -0.03938 -0.207475 0 3.997325 0 +C C37 1 0.88608925 0.23922799 0.48384510 1 0.017153 0 -0.039201 -0.20696 0 3.997145 0 +C C38 1 0.90593014 0.80795959 0.52341393 1 0.532978 0 0.093461 0.323688 0 4.064283 0 +C C39 1 0.86468385 0.90139201 0.51725038 1 -0.056459 0 -0.103055 -0.254746 0 3.921571 0 +C C40 1 0.09402135 0.19201985 0.47654119 1 0.531926 0 0.093606 0.323702 0 4.063837 0 +C C41 1 0.13525915 0.09858851 0.48269346 1 -0.055376 0 -0.103311 -0.255086 0 3.921814 0 +C C42 1 0.72728855 0.18935332 0.49512362 1 -0.109467 0 -0.084389 -0.055004 0 4.00402 0 +C C43 1 0.77026046 0.09710734 0.50079356 1 -0.010411 0 -0.106447 -0.167887 0 3.999643 0 +C C44 1 0.27263805 0.81066381 0.50497814 1 -0.111549 0 -0.084168 -0.054322 0 4.003282 0 +C C45 1 0.22963593 0.90290727 0.49932499 1 -0.009472 0 -0.106813 -0.168541 0 4.000212 0 +C C46 1 0.02353582 0.95059680 0.50422054 1 0.037071 0 0.001468 0.10271 0 3.992529 0 +C C47 1 0.97637373 0.04939677 0.49581514 1 -0.006431 0 0.001349 0.102445 0 3.992626 0 +O O48 1 0.64677164 0.37725012 0.49473322 1 -1.264879 0 -0.234729 -0.582659 0 2.342244 0 +O O49 1 0.87089868 0.48439005 0.60251211 1 -1.256008 0 -0.235159 -0.598953 0 2.367276 0 +O O50 1 0.00994162 0.62090618 0.52564272 1 -1.262385 0 -0.242133 -0.615522 0 2.387112 0 +O O51 1 0.47514316 0.49425366 0.39427228 1 -1.254758 0 -0.231419 -0.587411 0 2.331207 0 +O O52 1 0.35324122 0.62275925 0.50529150 1 -1.265052 0 -0.234552 -0.582553 0 2.341839 0 +O O53 1 0.12911003 0.51560572 0.39747117 1 -1.255568 0 -0.235172 -0.598817 0 2.366984 0 +O O54 1 0.99007206 0.37908223 0.47434049 1 -1.262711 0 -0.242101 -0.615477 0 2.386939 0 +O O55 1 0.52486905 0.50575520 0.60572662 1 -1.255142 0 -0.231416 -0.587359 0 2.331211 0 +O O56 1 0.25554054 0.45677439 0.52973859 1 -1.423201 0 -0.448946 -0.992043 0 2.180847 0 +O O57 1 0.74448273 0.54322282 0.47024534 1 -1.42315 0 -0.449332 -0.992552 0 2.181154 0 +O O58 1 0.74277708 0.76619954 0.53549021 1 -1.180007 0 -0.343827 -0.438661 0 2.300137 0 +O O59 1 0.25721681 0.23376183 0.46438784 1 -1.179873 0 -0.343646 -0.438504 0 2.299054 0 +F F60 1 0.99158067 0.55456159 0.26638582 1 -0.62847 0 -0.091357 -0.138843 0 1.35846 0 +F F61 1 0.00850737 0.44558806 0.73358083 1 -0.629125 0 -0.091143 -0.138629 0 1.359128 0 diff --git a/qmof_database/relaxed_structures/qmof-369fa70.cif b/qmof_database/relaxed_structures/qmof-369fa70.cif new file mode 100644 index 0000000000000000000000000000000000000000..65d74311c54cf777519f0b8eb537e0c34cc348d4 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-369fa70.cif @@ -0,0 +1,123 @@ +# generated using pymatgen +data_CdH14C14S2N2O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.60044396 +_cell_length_b 11.19848268 +_cell_length_c 11.96040656 +_cell_angle_alpha 85.33858706 +_cell_angle_beta 73.96063335 +_cell_angle_gamma 72.81772083 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH14C14S2N2O5 +_chemical_formula_sum 'Cd2 H28 C28 S4 N4 O10' +_cell_volume 811.71898012 +_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 0.93432375 0.75000352 0.74999570 1 0 1.128067 0 1.655011 0 0 0.933612 0 2.091571 0 0 0.990386 0 2.041524 0 0 0.772987 0.893445 0 2.125654 0 +Cd Cd1 1 0.06567780 0.24999588 0.25000634 1 0 1.128103 0 1.655004 0 0 0.933686 0 2.09156 0 0 0.990457 0 2.041512 0 0 0.773011 0.893526 0 2.125646 0 +H H2 1 0.50787556 0.77449649 0.68608096 1 0 0.443589 0 0.848796 0 0 0.409867 0 0.916876 0 0 0.421619 0 0.899598 0 0 0.29237 0.401487 0 0.929189 0 +H H3 1 0.46823577 0.72574423 0.81404840 1 0 0.44237 0 0.850332 0 0 0.408269 0 0.919012 0 0 0.420086 0 0.901658 0 0 0.291602 0.399902 0 0.931259 0 +H H4 1 0.49211276 0.22551037 0.31392342 1 0 0.443615 0 0.848758 0 0 0.409889 0 0.916851 0 0 0.421641 0 0.899573 0 0 0.292366 0.401508 0 0.929164 0 +H H5 1 0.53176641 0.27425705 0.18595341 1 0 0.442311 0 0.850394 0 0 0.408236 0 0.919041 0 0 0.420054 0 0.901685 0 0 0.291586 0.399871 0 0.931286 0 +H H6 1 0.01297793 0.69709625 0.41417045 1 0 0.124292 0 0.971239 0 0 0.132201 0 1.033518 0 0 0.13639 0 1.031843 0 0 0.103868 0.129108 0 1.035058 0 +H H7 1 0.62453504 0.80297749 0.08522405 1 0 0.125365 0 0.970387 0 0 0.132718 0 1.033258 0 0 0.136892 0 1.031602 0 0 0.103664 0.129641 0 1.034792 0 +H H8 1 0.98701255 0.30291262 0.58582009 1 0 0.124172 0 0.971423 0 0 0.132141 0 1.033616 0 0 0.13633 0 1.031946 0 0 0.103851 0.12905 0 1.035151 0 +H H9 1 0.37545644 0.19701999 0.91478383 1 0 0.125421 0 0.970531 0 0 0.132828 0 1.03332 0 0 0.137006 0 1.031656 0 0 0.103689 0.129753 0 1.034854 0 +H H10 1 0.18202865 0.47163377 0.35390543 1 0 0.077781 0 0.939832 0 0 0.087342 0 1.003737 0 0 0.089833 0 1.001309 0 0 0.114229 0.085504 0 1.00548 0 +H H11 1 0.50748741 0.02833971 0.14564847 1 0 0.077141 0 0.941268 0 0 0.086852 0 1.004784 0 0 0.089275 0 1.00246 0 0 0.114281 0.085012 0 1.006532 0 +H H12 1 0.81795070 0.52837213 0.64610205 1 0 0.077645 0 0.939802 0 0 0.087235 0 1.003706 0 0 0.089728 0 1.001275 0 0 0.114245 0.085443 0 1.005399 0 +H H13 1 0.49249825 0.97165683 0.85436037 1 0 0.077188 0 0.941099 0 0 0.086883 0 1.004639 0 0 0.089304 0 1.002309 0 0 0.114272 0.085011 0 1.006421 0 +H H14 1 0.61052752 0.45212412 0.28637172 1 0 0.083457 0 0.954289 0 0 0.088406 0 1.025567 0 0 0.091593 0 1.021964 0 0 0.113408 0.086174 0 1.027966 0 +H H15 1 0.84870539 0.04785597 0.21414002 1 0 0.083954 0 0.953299 0 0 0.08915 0 1.024206 0 0 0.092373 0 1.020588 0 0 0.113742 0.086794 0 1.026819 0 +H H16 1 0.38949069 0.54788293 0.71361305 1 0 0.083644 0 0.954219 0 0 0.088512 0 1.02556 0 0 0.091732 0 1.021923 0 0 0.113435 0.086278 0 1.027963 0 +H H17 1 0.15128795 0.95214722 0.78585715 1 0 0.083965 0 0.953403 0 0 0.08915 0 1.024311 0 0 0.092374 0 1.02069 0 0 0.113754 0.086792 0 1.026925 0 +H H18 1 0.41925514 0.67295721 0.34087741 1 0 0.104802 0 0.975906 0 0 0.114322 0 1.040146 0 0 0.117126 0 1.040155 0 0 0.102526 0.112304 0 1.040398 0 +H H19 1 0.93315177 0.82719948 0.15945573 1 0 0.10337 0 0.976797 0 0 0.1128 0 1.041312 0 0 0.115533 0 1.041392 0 0 0.101879 0.1107 0 1.041678 0 +H H20 1 0.58075974 0.32704706 0.65910471 1 0 0.104841 0 0.975905 0 0 0.114365 0 1.040132 0 0 0.117168 0 1.040143 0 0 0.102571 0.112332 0 1.040399 0 +H H21 1 0.06684821 0.17279991 0.84054822 1 0 0.103455 0 0.976766 0 0 0.112877 0 1.041284 0 0 0.115611 0 1.04136 0 0 0.101908 0.110775 0 1.041647 0 +H H22 1 0.26923390 0.86702967 0.35681361 1 0 0.114518 0 0.968494 0 0 0.125171 0 1.034758 0 0 0.126397 0 1.036159 0 0 0.098349 0.124378 0 1.033849 0 +H H23 1 0.99305429 0.63310361 0.14304457 1 0 0.115059 0 0.966671 0 0 0.124956 0 1.033753 0 0 0.126213 0 1.035114 0 0 0.098171 0.12411 0 1.032882 0 +H H24 1 0.73073490 0.13297528 0.64319555 1 0 0.114483 0 0.968377 0 0 0.125062 0 1.034751 0 0 0.126289 0 1.036153 0 0 0.098259 0.124268 0 1.033838 0 +H H25 1 0.00696605 0.36689291 0.85696567 1 0 0.115079 0 0.966667 0 0 0.124989 0 1.033765 0 0 0.126249 0 1.035126 0 0 0.098214 0.124143 0 1.032888 0 +H H26 1 0.23849348 0.99472892 0.44280642 1 0 0.151556 0 0.955381 0 0 0.16145 0 1.019477 0 0 0.165005 0 1.01758 0 0 0.109583 0.158878 0 1.021025 0 +H H27 1 0.17633393 0.50526528 0.05736369 1 0 0.151487 0 0.955722 0 0 0.161228 0 1.020055 0 0 0.164775 0 1.01818 0 0 0.109651 0.158682 0 1.021492 0 +H H28 1 0.76150236 0.00525371 0.55719095 1 0 0.151585 0 0.955353 0 0 0.161458 0 1.019453 0 0 0.165017 0 1.01755 0 0 0.109571 0.158884 0 1.021002 0 +H H29 1 0.82367646 0.49474160 0.94263900 1 0 0.151512 0 0.955608 0 0 0.161318 0 1.019873 0 0 0.16487 0 1.017998 0 0 0.10973 0.158772 0 1.021306 0 +C C30 1 0.92152222 0.64594070 0.38340845 1 0 -0.178972 0 3.710185 0 0 -0.196546 0 3.961864 0 0 -0.205317 0 3.980859 0 0 -0.096016 -0.190598 0 3.949076 0 +C C31 1 0.45105275 0.85410095 0.11614640 1 0 -0.1805 0 3.713297 0 0 -0.197844 0 3.964828 0 0 -0.206587 0 3.983878 0 0 -0.09659 -0.192291 0 3.952325 0 +C C32 1 0.07846576 0.35406999 0.61658569 1 0 -0.178933 0 3.710014 0 0 -0.19657 0 3.961772 0 0 -0.205343 0 3.980764 0 0 -0.096137 -0.190624 0 3.948997 0 +C C33 1 0.54893279 0.14589267 0.88387436 1 0 -0.180499 0 3.712881 0 0 -0.197881 0 3.964313 0 0 -0.206622 0 3.983364 0 0 -0.096622 -0.192332 0 3.951796 0 +C C34 1 0.01340213 0.52099067 0.35223939 1 0 0.127039 0 3.744417 0 0 0.095885 0 3.999702 0 0 0.10437 0 4.017668 0 0 0.039214 0.090458 0 3.987182 0 +C C35 1 0.38663074 0.97899536 0.14747294 1 0 0.128945 0 3.742709 0 0 0.098038 0 3.997939 0 0 0.106553 0 4.015788 0 0 0.039676 0.092532 0 3.985754 0 +C C36 1 0.98659532 0.47901999 0.64775833 1 0 0.127256 0 3.744183 0 0 0.096063 0 3.999542 0 0 0.104552 0 4.017502 0 0 0.039217 0.090596 0 3.987021 0 +C C37 1 0.61337255 0.02099746 0.85253347 1 0 0.128894 0 3.742725 0 0 0.097984 0 3.997923 0 0 0.106502 0 4.015771 0 0 0.039734 0.092505 0 3.985743 0 +C C38 1 0.69387597 0.50938311 0.31572947 1 0 0.137791 0 3.721737 0 0 0.106856 0 3.974087 0 0 0.11617 0 3.990419 0 0 0.042759 0.100752 0 3.963023 0 +C C39 1 0.01885643 0.99071214 0.18450292 1 0 0.135117 0 3.721754 0 0 0.104105 0 3.974482 0 0 0.113338 0 3.990812 0 0 0.040626 0.098096 0 3.963318 0 +C C40 1 0.30613879 0.49061823 0.68426458 1 0 0.137537 0 3.721886 0 0 0.106672 0 3.974188 0 0 0.115957 0 3.990515 0 0 0.042725 0.100568 0 3.963118 0 +C C41 1 0.98114578 0.00928908 0.81550475 1 0 0.134974 0 3.721596 0 0 0.103967 0 3.974317 0 0 0.113201 0 3.990648 0 0 0.040536 0.097958 0 3.963156 0 +C C42 1 0.58789772 0.63369074 0.34627060 1 0 -0.18214 0 3.739129 0 0 -0.19945 0 3.987016 0 0 -0.208459 0 4.008106 0 0 -0.098911 -0.193868 0 3.973175 0 +C C43 1 0.06787746 0.86644993 0.15390341 1 0 -0.179397 0 3.737972 0 0 -0.196836 0 3.985904 0 0 -0.20574 0 4.007033 0 0 -0.097816 -0.191118 0 3.971949 0 +C C44 1 0.41212660 0.36631356 0.65370757 1 0 -0.182044 0 3.738985 0 0 -0.19933 0 3.986808 0 0 -0.208342 0 4.007911 0 0 -0.098959 -0.193741 0 3.972971 0 +C C45 1 0.93211450 0.13355597 0.84610382 1 0 -0.179425 0 3.738099 0 0 -0.196888 0 3.986011 0 0 -0.205791 0 4.007142 0 0 -0.097844 -0.19117 0 3.972048 0 +C C46 1 0.70341085 0.70604788 0.37936691 1 0 0.086877 0 3.782054 0 0 0.102112 0 4.037451 0 0 0.110575 0 4.056524 0 0 0.008574 0.096398 0 4.024453 0 +C C47 1 0.28901542 0.79400160 0.12049290 1 0 0.0856 0 3.782805 0 0 0.101525 0 4.037131 0 0 0.109864 0 4.056396 0 0 0.008983 0.095968 0 4.024095 0 +C C48 1 0.29657584 0.29395914 0.62062182 1 0 0.086842 0 3.781752 0 0 0.102035 0 4.037229 0 0 0.1105 0 4.056302 0 0 0.008681 0.096323 0 4.024224 0 +C C49 1 0.71099123 0.20599392 0.87952451 1 0 0.085486 0 3.782626 0 0 0.10147 0 4.036873 0 0 0.109803 0 4.056148 0 0 0.008991 0.095928 0 4.023815 0 +C C50 1 0.30909084 0.89246871 0.43310705 1 0 -0.332037 0 3.661466 0 0 -0.362216 0 3.912991 0 0 -0.367499 0 3.918684 0 0 -0.161377 -0.35878 0 3.909151 0 +C C51 1 0.13486946 0.60752949 0.06682149 1 0 -0.332158 0 3.660599 0 0 -0.361056 0 3.911731 0 0 -0.366386 0 3.917503 0 0 -0.160823 -0.357596 0 3.907913 0 +C C52 1 0.69091081 0.10752427 0.56688203 1 0 -0.331926 0 3.661202 0 0 -0.36205 0 3.912762 0 0 -0.367332 0 3.918454 0 0 -0.161216 -0.358603 0 3.908902 0 +C C53 1 0.86512421 0.39246992 0.93318092 1 0 -0.33226 0 3.66069 0 0 -0.361191 0 3.911802 0 0 -0.366536 0 3.917595 0 0 -0.160936 -0.357728 0 3.907976 0 +C C54 1 0.19610363 0.83320078 0.54273539 1 0 0.700924 0 3.881603 0 0 0.653496 0 4.178394 0 0 0.686749 0 4.172757 0 0 0.194654 0.630944 0 4.181497 0 +C C55 1 0.07212373 0.66650197 0.95715920 1 0 0.6985 0 3.882393 0 0 0.649924 0 4.180785 0 0 0.68321 0 4.175153 0 0 0.193515 0.62741 0 4.183688 0 +C C56 1 0.80388952 0.16679968 0.45725448 1 0 0.700965 0 3.881832 0 0 0.653505 0 4.178655 0 0 0.686757 0 4.173019 0 0 0.194735 0.630948 0 4.181755 0 +C C57 1 0.92786840 0.33350674 0.04284782 1 0 0.698272 0 3.882482 0 0 0.649692 0 4.180917 0 0 0.682979 0 4.175289 0 0 0.193391 0.627179 0 4.18382 0 +S S58 1 0.59925434 0.86528696 0.41057011 1 0 0.077872 0 2.466068 0 0 0.076579 0 2.806129 0 0 0.071571 0 2.806902 0 0 0.044878 0.080547 0 2.805353 0 +S S59 1 0.37529529 0.63474250 0.08917237 1 0 0.078749 0 2.466628 0 0 0.076967 0 2.806493 0 0 0.072036 0 2.807364 0 0 0.044788 0.080711 0 2.805613 0 +S S60 1 0.40073185 0.13472106 0.58941111 1 0 0.077775 0 2.466053 0 0 0.076497 0 2.806106 0 0 0.071486 0 2.806885 0 0 0.04478 0.080462 0 2.805323 0 +S S61 1 0.62471458 0.36526543 0.91081779 1 0 0.078831 0 2.466731 0 0 0.077021 0 2.8066 0 0 0.072096 0 2.807481 0 0 0.044794 0.080759 0 2.805712 0 +N N62 1 0.90373453 0.45302000 0.31740930 1 0 -0.348934 0 3.262545 0 0 -0.269087 0 3.524566 0 0 -0.289651 0 3.542313 0 0 -0.341747 -0.254989 0 3.512219 0 +N N63 1 0.17403841 0.04700645 0.18262531 1 0 -0.347801 0 3.260276 0 0 -0.268508 0 3.523114 0 0 -0.289059 0 3.540838 0 0 -0.341016 -0.254593 0 3.510826 0 +N N64 1 0.09627191 0.54698222 0.68259180 1 0 -0.348924 0 3.262627 0 0 -0.269053 0 3.524583 0 0 -0.28962 0 3.542341 0 0 -0.341689 -0.25496 0 3.51226 0 +N N65 1 0.82595515 0.95299003 0.81738902 1 0 -0.347637 0 3.260308 0 0 -0.26831 0 3.523088 0 0 -0.28886 0 3.540816 0 0 -0.340955 -0.254395 0 3.510787 0 +O O66 1 0.28811604 0.79726840 0.62440153 1 0 -0.675094 0 2.033159 0 0 -0.611426 0 2.272252 0 0 -0.640234 0 2.263816 0 0 -0.324696 -0.591129 0 2.277095 0 +O O67 1 0.20978822 0.70236125 0.87537087 1 0 -0.674575 0 2.036712 0 0 -0.610096 0 2.275838 0 0 -0.639073 0 2.267722 0 0 -0.324604 -0.589822 0 2.28057 0 +O O68 1 0.71187922 0.20274035 0.37560083 1 0 -0.675079 0 2.033482 0 0 -0.611404 0 2.272611 0 0 -0.640213 0 2.264183 0 0 -0.324692 -0.591111 0 2.277462 0 +O O69 1 0.79020398 0.29763171 0.12462133 1 0 -0.674425 0 2.036759 0 0 -0.61 0 2.275991 0 0 -0.638976 0 2.267871 0 0 -0.32458 -0.589724 0 2.280724 0 +O O70 1 0.00429995 0.82687456 0.54756113 1 0 -0.648527 0 1.96038 0 0 -0.586122 0 2.197663 0 0 -0.614965 0 2.190111 0 0 -0.329624 -0.565978 0 2.202227 0 +O O71 1 0.87881389 0.67273153 0.95235930 1 0 -0.647268 0 1.959353 0 0 -0.584358 0 2.196779 0 0 -0.613128 0 2.189224 0 0 -0.328635 -0.563971 0 2.201072 0 +O O72 1 0.99570492 0.17312765 0.45244105 1 0 -0.648629 0 1.960233 0 0 -0.586192 0 2.197493 0 0 -0.615039 0 2.189947 0 0 -0.329699 -0.566062 0 2.202099 0 +O O73 1 0.12118642 0.32726408 0.04764904 1 0 -0.647188 0 1.959412 0 0 -0.584284 0 2.196833 0 0 -0.613049 0 2.189273 0 0 -0.328565 -0.563912 0 2.201171 0 +O O74 1 0.58075532 0.75034138 0.75013696 1 0 -0.85688 0 1.814963 0 0 -0.790346 0 2.012977 0 0 -0.811904 0 1.974891 0 0 -0.59615 -0.775247 0 2.039444 0 +O O75 1 0.41924354 0.24965710 0.24986471 1 0 -0.856822 0 1.814966 0 0 -0.790328 0 2.012969 0 0 -0.811873 0 1.974858 0 0 -0.596122 -0.775224 0 2.039431 0 diff --git a/qmof_database/relaxed_structures/qmof-398c96b.cif b/qmof_database/relaxed_structures/qmof-398c96b.cif new file mode 100644 index 0000000000000000000000000000000000000000..6cbfa7218b3f1624c2ea59ace4d633c5fbc5ff98 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-398c96b.cif @@ -0,0 +1,160 @@ +# generated using pymatgen +data_ZnH18C27(NO4)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.36050792 +_cell_length_b 11.27228585 +_cell_length_c 13.00070000 +_cell_angle_alpha 100.39106809 +_cell_angle_beta 92.61010086 +_cell_angle_gamma 109.17141807 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH18C27(NO4)2 +_chemical_formula_sum 'Zn2 H36 C54 N4 O16' +_cell_volume 1131.02177148 +_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 +Zn Zn0 1 0.25670806 0.41020062 0.37788194 1 0 1.044407 0 1.803749 0 0 0.86796 0 2.246775 0 0 0.914992 0 2.194167 0 1.315535 0 0.684255 0.835147 0 2.282847 0 +Zn Zn1 1 0.74329033 0.58979815 0.62211898 1 0 1.044372 0 1.803775 0 0 0.867938 0 2.246793 0 0 0.914967 0 2.194185 0 1.315485 0 0.684261 0.835124 0 2.282865 0 +H H2 1 0.67539958 0.08307291 0.06932114 1 0 0.098789 0 0.952136 0 0 0.108953 0 1.014553 0 0 0.11217 0 1.011703 0 0.10115 0 0.105136 0.106623 0 1.0166 0 +H H3 1 0.32459989 0.91692298 0.93067859 1 0 0.098829 0 0.952115 0 0 0.109008 0 1.014527 0 0 0.112224 0 1.011677 0 0.101057 0 0.105169 0.106677 0 1.016575 0 +H H4 1 0.80663586 0.32091738 0.10412892 1 0 0.104337 0 0.985648 0 0 0.114536 0 1.04832 0 0 0.1171 0 1.048358 0 0.103758 0 0.102023 0.112695 0 1.04848 0 +H H5 1 0.19336526 0.67907947 0.89586870 1 0 0.104407 0 0.985593 0 0 0.114549 0 1.048329 0 0 0.11711 0 1.048367 0 0.103895 0 0.102035 0.112708 0 1.048491 0 +H H6 1 0.57582185 0.52018560 0.14903122 1 0 0.120375 0 0.949869 0 0 0.130607 0 1.011213 0 0 0.134238 0 1.008886 0 0.093221 0 0.110122 0.127911 0 1.013138 0 +H H7 1 0.42418177 0.47981412 0.85096230 1 0 0.120381 0 0.94985 0 0 0.130576 0 1.011248 0 0 0.134218 0 1.008909 0 0.093468 0 0.110106 0.127879 0 1.013171 0 +H H8 1 0.64412194 0.62045716 0.99306958 1 0 0.085774 0 0.959898 0 0 0.098664 0 1.017222 0 0 0.100855 0 1.01619 0 0.060847 0 0.10328 0.097091 0 1.017993 0 +H H9 1 0.35588582 0.37954640 0.00692774 1 0 0.085761 0 0.959898 0 0 0.098639 0 1.017232 0 0 0.100831 0 1.016198 0 0.060873 0 0.103274 0.097067 0 1.018003 0 +H H10 1 0.94513940 0.69847847 0.95172829 1 0 0.090259 0 0.96064 0 0 0.099292 0 1.02538 0 0 0.101908 0 1.025187 0 0.067721 0 0.098269 0.097428 0 1.025659 0 +H H11 1 0.05486934 0.30152989 0.04827135 1 0 0.090211 0 0.960725 0 0 0.099221 0 1.025485 0 0 0.101837 0 1.025293 0 0.067817 0 0.098252 0.097357 0 1.025763 0 +H H12 1 0.17709056 0.68177711 0.07184371 1 0 0.104296 0 0.951017 0 0 0.112445 0 1.015317 0 0 0.115975 0 1.012826 0 0.139245 0 0.105882 0.109885 0 1.01717 0 +H H13 1 0.82291448 0.31822838 0.92815691 1 0 0.104293 0 0.951064 0 0 0.112463 0 1.015319 0 0 0.116016 0 1.012801 0 0.139235 0 0.105885 0.109866 0 1.017212 0 +H H14 1 0.48099993 0.11066851 0.36971818 1 0 0.101251 0 0.946389 0 0 0.10944 0 1.013399 0 0 0.113226 0 1.00977 0 0.089635 0 0.104364 0.106704 0 1.015993 0 +H H15 1 0.51900500 0.88933409 0.63028353 1 0 0.101221 0 0.946376 0 0 0.109389 0 1.013412 0 0 0.113177 0 1.009779 0 0.089617 0 0.104334 0.106652 0 1.016006 0 +H H16 1 0.02720305 0.38887582 0.56498220 1 0 0.106343 0 0.944969 0 0 0.10665 0 1.017327 0 0 0.110496 0 1.013077 0 0.155391 0 0.123339 0.103734 0 1.020573 0 +H H17 1 0.97279252 0.61112198 0.43502079 1 0 0.106316 0 0.944969 0 0 0.106641 0 1.017311 0 0 0.110489 0 1.013058 0 0.155389 0 0.123343 0.103724 0 1.020557 0 +H H18 1 0.79845226 0.20877812 0.61970962 1 0 0.109404 0 0.977977 0 0 0.117519 0 1.040098 0 0 0.120538 0 1.039543 0 0.117781 0 0.106901 0.115312 0 1.040673 0 +H H19 1 0.20154450 0.79121968 0.38029340 1 0 0.109406 0 0.977985 0 0 0.117533 0 1.040083 0 0 0.120549 0 1.039532 0 0.117737 0 0.106919 0.115326 0 1.040658 0 +H H20 1 0.71095849 0.98751858 0.50909427 1 0 0.105462 0 0.92272 0 0 0.119863 0 0.97648 0 0 0.122844 0 0.974055 0 0.09727 0 0.114103 0.117581 0 0.978373 0 +H H21 1 0.28903991 0.01248018 0.49090742 1 0 0.10545 0 0.922722 0 0 0.119846 0 0.976486 0 0 0.122826 0 0.974063 0 0.097291 0 0.114102 0.117561 0 0.978384 0 +H H22 1 0.87962774 0.81603317 0.18110611 1 0 0.092605 0 0.999921 0 0 0.102942 0 1.06283 0 0 0.104041 0 1.065448 0 0.09019 0 0.098392 0.102075 0 1.06114 0 +H H23 1 0.12036630 0.18396656 0.81889328 1 0 0.092605 0 0.99995 0 0 0.102937 0 1.062872 0 0 0.104036 0 1.065491 0 0.090194 0 0.098377 0.102071 0 1.061181 0 +H H24 1 0.74395072 0.84162043 0.34444240 1 0 0.11178 0 0.923805 0 0 0.126686 0 0.974072 0 0 0.129928 0 0.972734 0 0.09288 0 0.1118 0.124249 0 0.975256 0 +H H25 1 0.25604724 0.15837738 0.65555835 1 0 0.111767 0 0.923842 0 0 0.126656 0 0.974132 0 0 0.129895 0 0.972797 0 0.09292 0 0.111788 0.124222 0 0.975311 0 +H H26 1 0.09092558 0.91535143 0.05970841 1 0 0.09479 0 0.954971 0 0 0.107159 0 1.015647 0 0 0.109211 0 1.015203 0 0.078412 0 0.106515 0.105673 0 1.015973 0 +H H27 1 0.90906770 0.08464925 0.94029188 1 0 0.094778 0 0.954971 0 0 0.107188 0 1.015611 0 0 0.10924 0 1.015167 0 0.07875 0 0.106526 0.105701 0 1.01593 0 +H H28 1 0.31435728 0.11266630 0.02426185 1 0 0.122925 0 0.95953 0 0 0.131403 0 1.020378 0 0 0.135116 0 1.018678 0 0.155163 0 0.110334 0.128719 0 1.02175 0 +H H29 1 0.68563556 0.88733342 0.97573828 1 0 0.122927 0 0.959492 0 0 0.131381 0 1.020373 0 0 0.135093 0 1.018676 0 0.155075 0 0.110318 0.128698 0 1.021742 0 +H H30 1 0.38917033 0.31811798 0.15804731 1 0 0.072524 0 0.943065 0 0 0.081516 0 1.008602 0 0 0.083192 0 1.007455 0 0.101132 0 0.116958 0.080219 0 1.009498 0 +H H31 1 0.61082328 0.68188079 0.84195347 1 0 0.072538 0 0.943115 0 0 0.081521 0 1.008661 0 0 0.083191 0 1.007527 0 0.101093 0 0.11695 0.080224 0 1.009558 0 +H H32 1 0.42373553 0.58869797 0.30055315 1 0 0.40423 0 0.911765 0 0 0.373321 0 0.975376 0 0 0.385298 0 0.958088 0 0.641224 0 0.282901 0.364897 0 0.987516 0 +H H33 1 0.57626526 0.41130079 0.69944707 1 0 0.404254 0 0.911727 0 0 0.373354 0 0.975322 0 0 0.385332 0 0.958031 0 0.641266 0 0.282933 0.364931 0 0.987461 0 +H H34 1 0.52641939 0.59151465 0.40856129 1 0 0.409886 0 0.895887 0 0 0.380147 0 0.963157 0 0 0.392013 0 0.946005 0 0.646855 0 0.283759 0.371793 0 0.975201 0 +H H35 1 0.47357977 0.40848315 0.59143719 1 0 0.409876 0 0.895884 0 0 0.380122 0 0.963187 0 0 0.39199 0 0.946033 0 0.646846 0 0.283733 0.371766 0 0.975235 0 +H H36 1 0.36008079 0.79189073 0.24664397 1 0 0.401542 0 0.894982 0 0 0.367708 0 0.979783 0 0 0.380657 0 0.961442 0 0.641093 0 0.297813 0.358591 0 0.990103 0 +H H37 1 0.63991967 0.20810995 0.75335730 1 0 0.401555 0 0.894955 0 0 0.367732 0 0.979737 0 0 0.38068 0 0.961401 0 0.641092 0 0.297819 0.358616 0 0.990056 0 +C C38 1 0.66617801 0.14116816 0.14383286 1 0 -0.024873 0 3.749931 0 0 -0.051454 0 4.001362 0 0 -0.04635 0 4.018423 0 0.054485 0 -0.079463 -0.05445 0 3.98958 0 +C C39 1 0.33382278 0.85883060 0.85616581 1 0 -0.024942 0 3.750072 0 0 -0.051565 0 4.001512 0 0 -0.046461 0 4.018571 0 0.054645 0 -0.079511 -0.05456 0 3.989728 0 +C C40 1 0.73850873 0.27359444 0.16290022 1 0 -0.196603 0 3.75716 0 0 -0.218387 0 4.017862 0 0 -0.225819 0 4.036113 0 -0.13653 0 -0.106514 -0.213608 0 4.005653 0 +C C41 1 0.26149446 0.72640432 0.83709776 1 0 -0.196712 0 3.757185 0 0 -0.218451 0 4.017909 0 0 -0.225875 0 4.036154 0 -0.13672 0 -0.106564 -0.213672 0 4.005699 0 +C C42 1 0.72229576 0.34861283 0.25765740 1 0 0.310767 0 3.715391 0 0 0.284517 0 3.985351 0 0 0.300805 0 3.996092 0 0.463786 0 0.106375 0.273454 0 3.978116 0 +C C43 1 0.27771025 0.65138690 0.74234081 1 0 0.31092 0 3.715189 0 0 0.284669 0 3.985111 0 0 0.300946 0 3.995857 0 0.463807 0 0.10644 0.273607 0 3.977879 0 +C C44 1 0.83416841 0.53663448 0.19079229 1 0 0.266553 0 3.748236 0 0 0.251603 0 4.005975 0 0 0.263133 0 4.021477 0 0.397248 0 0.095845 0.243774 0 3.9954 0 +C C45 1 0.16583194 0.46336332 0.80920161 1 0 0.266502 0 3.748188 0 0 0.251563 0 4.005886 0 0 0.26308 0 4.021402 0 0.397559 0 0.095896 0.243733 0 3.995315 0 +C C46 1 0.70544006 0.55194191 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0.135185 0 3.744267 0 0 0.128226 0 3.9779 0 0 0.132153 0 4.000571 0 0.494133 0 0.122097 0.125601 0 3.962633 0 +C C78 1 0.09370577 0.13789740 0.27604980 1 0 0.137646 0 3.741836 0 0 0.130726 0 3.976875 0 0 0.134798 0 3.998281 0 0.42961 0 0.123155 0.127968 0 3.962496 0 +C C79 1 0.90628947 0.86210233 0.72395117 1 0 0.137681 0 3.74156 0 0 0.130676 0 3.976746 0 0 0.134747 0 3.998153 0 0.429391 0 0.123152 0.127919 0 3.962368 0 +C C80 1 0.04408662 0.01584503 0.20717271 1 0 0.033368 0 3.778008 0 0 0.050735 0 4.005452 0 0 0.048485 0 4.029422 0 0.057482 0 0.001461 0.052074 0 3.989314 0 +C C81 1 0.95590623 0.98415469 0.79282820 1 0 0.033375 0 3.777912 0 0 0.050772 0 4.005383 0 0 0.048523 0 4.029354 0 0.057572 0 0.001533 0.05211 0 3.989244 0 +C C82 1 0.91653606 0.90920446 0.23435570 1 0 -0.096186 0 3.730995 0 0 -0.116951 0 3.980829 0 0 -0.120538 0 4.005389 0 -0.015029 0 -0.083435 -0.114452 0 3.964196 0 +C C83 1 0.08345798 0.09079526 0.76564446 1 0 -0.096254 0 3.730963 0 0 -0.117029 0 3.980809 0 0 -0.120614 0 4.005362 0 -0.015126 0 -0.083461 -0.114529 0 3.964176 0 +C C84 1 0.84103483 0.92351251 0.32463735 1 0 -0.090246 0 3.731276 0 0 -0.116002 0 3.988961 0 0 -0.119082 0 4.011342 0 -0.039137 0 -0.080286 -0.113821 0 3.973767 0 +C C85 1 0.15896041 0.07648721 0.67536285 1 0 -0.090202 0 3.73121 0 0 -0.115956 0 3.988888 0 0 -0.11903 0 4.011263 0 -0.039156 0 -0.08022 -0.113773 0 3.973698 0 +C C86 1 0.12525759 0.00761675 0.11433963 1 0 -0.045887 0 3.683369 0 0 -0.069791 0 3.928787 0 0 -0.067727 0 3.947714 0 -0.031338 0 -0.062818 -0.070916 0 3.915854 0 +C C87 1 0.87473405 0.99238297 0.88566124 1 0 -0.045802 0 3.683366 0 0 -0.069738 0 3.928756 0 0 -0.067674 0 3.947682 0 -0.03208 0 -0.062822 -0.070857 0 3.915818 0 +C C88 1 0.24766966 0.11558763 0.09444034 1 0 -0.125853 0 3.72356 0 0 -0.13861 0 3.978575 0 0 -0.146174 0 4.000696 0 -0.060296 0 -0.081017 -0.133635 0 3.963626 0 +C C89 1 0.75232275 0.88441114 0.90555963 1 0 -0.125925 0 3.723607 0 0 -0.138662 0 3.978657 0 0 -0.146225 0 4.000774 0 -0.059904 0 -0.081057 -0.13369 0 3.963712 0 +C C90 1 0.28978906 0.23161974 0.16878442 1 0 0.153311 0 3.696249 0 0 0.120738 0 3.954843 0 0 0.128224 0 3.972941 0 0.503896 0 0.061683 0.115911 0 3.942519 0 +C C91 1 0.71020530 0.76837806 0.83121700 1 0 0.153222 0 3.69635 0 0 0.120653 0 3.95493 0 0 0.128138 0 3.973024 0 0.503999 0 0.061632 0.115825 0 3.942608 0 +N N92 1 0.21536228 0.24245350 0.25637047 1 0 -0.340965 0 3.283644 0 0 -0.27331 0 3.550862 0 0 -0.290177 0 3.566674 0 -1.232642 0 -0.315482 -0.261939 0 3.54012 0 +N N93 1 0.78463252 0.75754526 0.74363111 1 0 -0.340917 0 3.283467 0 0 -0.273226 0 3.550696 0 0 -0.290092 0 3.56651 0 -1.232549 0 -0.315436 -0.261853 0 3.53995 0 +N N94 1 0.05975170 0.27238962 0.43240088 1 0 -0.329398 0 3.251552 0 0 -0.256443 0 3.517312 0 0 -0.27466 0 3.53201 0 -1.24874 0 -0.311713 -0.244183 0 3.507306 0 +N N95 1 0.94024506 0.72760818 0.56760060 1 0 -0.329322 0 3.251428 0 0 -0.25634 0 3.517183 0 0 -0.274555 0 3.531879 0 -1.248741 0 -0.311672 -0.24408 0 3.507177 0 +O O96 1 0.10443365 0.46578064 0.27615789 1 0 -0.606927 0 2.069698 0 0 -0.546993 0 2.335266 0 0 -0.573354 0 2.324421 0 -1.17302 0 -0.303197 -0.528576 0 2.341918 0 +O O97 1 0.89556769 0.53422197 0.72384294 1 0 -0.606893 0 2.069597 0 0 -0.546957 0 2.33516 0 0 -0.57332 0 2.324322 0 -1.17303 0 -0.303204 -0.528538 0 2.341806 0 +O O98 1 0.45562247 0.33435086 0.46536491 1 0 -0.660861 0 1.98045 0 0 -0.600659 0 2.214605 0 0 -0.626449 0 2.20209 0 -1.188245 0 -0.322281 -0.582557 0 2.222722 0 +O O99 1 0.54438278 0.66564983 0.53463343 1 0 -0.660763 0 1.980562 0 0 -0.600655 0 2.214677 0 0 -0.626446 0 2.202159 0 -1.188178 0 -0.322265 -0.582556 0 2.222796 0 +O O100 1 0.47829177 0.53706553 0.33633010 1 0 -0.821204 0 1.941296 0 0 -0.761331 0 2.148791 0 0 -0.784083 0 2.113899 0 -1.277749 0 -0.583278 -0.74518 0 2.172702 0 +O O101 1 0.52170618 0.46293227 0.66367065 1 0 -0.821218 0 1.941238 0 0 -0.761333 0 2.148725 0 0 -0.784079 0 2.11382 0 -1.27777 0 -0.583283 -0.745181 0 2.172637 0 +O O102 1 0.29626924 0.64381815 0.24110300 1 0 -0.637833 0 2.029729 0 0 -0.570498 0 2.244508 0 0 -0.596289 0 2.231442 0 -1.192104 0 -0.310326 -0.552511 0 2.252521 0 +O O103 1 0.70373481 0.35618254 0.75889607 1 0 -0.637771 0 2.029954 0 0 -0.570446 0 2.244743 0 0 -0.596236 0 2.231683 0 -1.192107 0 -0.310315 -0.552458 0 2.252751 0 +O O104 1 0.78921591 0.47965476 0.27642058 1 0 -0.279494 0 2.409463 0 0 -0.208718 0 2.638746 0 0 -0.228317 0 2.641526 0 -1.08444 0 -0.139036 -0.1947 0 2.636277 0 +O O105 1 0.21078695 0.52034592 0.72357538 1 0 -0.279512 0 2.409291 0 0 -0.208733 0 2.638555 0 0 -0.228321 0 2.641336 0 -1.084557 0 -0.139075 -0.194716 0 2.636088 0 +O O106 1 0.40922964 0.88983810 0.26886068 1 0 -0.57137 0 2.085361 0 0 -0.522258 0 2.309021 0 0 -0.543672 0 2.291381 0 -1.173256 0 -0.346725 -0.507264 0 2.318768 0 +O O107 1 0.59076963 0.11016259 0.73114056 1 0 -0.571441 0 2.085378 0 0 -0.522322 0 2.309038 0 0 -0.543745 0 2.291423 0 -1.173207 0 -0.346758 -0.507327 0 2.318788 0 +O O108 1 0.49568377 0.87201447 0.10594313 1 0 -0.573228 0 1.895082 0 0 -0.533825 0 2.1073 0 0 -0.553319 0 2.099272 0 -1.165791 0 -0.309632 -0.520499 0 2.11257 0 +O O109 1 0.50431625 0.12798525 0.89405721 1 0 -0.573158 0 1.895279 0 0 -0.533753 0 2.107508 0 0 -0.553245 0 2.099486 0 -1.165884 0 -0.309595 -0.520427 0 2.112776 0 +O O110 1 0.73596125 0.45556129 0.48657996 1 0 -0.617167 0 2.043585 0 0 -0.551096 0 2.302356 0 0 -0.578396 0 2.289865 0 -1.167147 0 -0.305909 -0.532067 0 2.31041 0 +O O111 1 0.26404444 0.54444036 0.51342085 1 0 -0.617069 0 2.043691 0 0 -0.551008 0 2.302316 0 0 -0.57831 0 2.289825 0 -1.167063 0 -0.305858 -0.531979 0 2.310369 0 diff --git a/qmof_database/relaxed_structures/qmof-3a00320.cif b/qmof_database/relaxed_structures/qmof-3a00320.cif new file mode 100644 index 0000000000000000000000000000000000000000..0f993fc1b8dad27704f23a1ecd74810bea0ec19a --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-3a00320.cif @@ -0,0 +1,187 @@ +# generated using pymatgen +data_BiH9C14N2O9 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.71677655 +_cell_length_b 12.69147371 +_cell_length_c 15.35771062 +_cell_angle_alpha 108.71865310 +_cell_angle_beta 90.00001461 +_cell_angle_gamma 89.99991635 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural BiH9C14N2O9 +_chemical_formula_sum 'Bi4 H36 C56 N8 O36' +_cell_volume 1424.53452171 +_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 +Bi Bi0 1 0.71326758 0.42016827 0.24555586 1 0 1.660307 0 2.039677 0 0 1.441454 0 2.494387 0 0 1.51932 0 2.443883 0 0 0.906835 1.386237 0 2.529353 0 +Bi Bi1 1 0.21327178 0.07982893 0.75444445 1 0 1.660323 0 2.039647 0 0 1.441476 0 2.494355 0 0 1.51934 0 2.443848 0 0 0.906841 1.386258 0 2.529317 0 +Bi Bi2 1 0.28673709 0.57983243 0.75444460 1 0 1.660295 0 2.039677 0 0 1.441435 0 2.494391 0 0 1.519303 0 2.443887 0 0 0.906846 1.386213 0 2.52937 0 +Bi Bi3 1 0.78673159 0.92017174 0.24555861 1 0 1.660334 0 2.039674 0 0 1.441468 0 2.494391 0 0 1.519333 0 2.443887 0 0 0.906826 1.386246 0 2.529357 0 +H H4 1 0.33621483 0.67764971 0.53473657 1 0 0.131383 0 0.940788 0 0 0.137279 0 1.0041 0 0 0.141399 0 1.002576 0 0 0.113523 0.134307 0 1.0054 0 +H H5 1 0.83621357 0.82235194 0.46526272 1 0 0.131383 0 0.94084 0 0 0.137276 0 1.004157 0 0 0.141396 0 1.002631 0 0 0.113513 0.134301 0 1.005462 0 +H H6 1 0.66378595 0.32234932 0.46526409 1 0 0.131362 0 0.940822 0 0 0.137282 0 1.004115 0 0 0.14137 0 1.002628 0 0 0.113527 0.134311 0 1.005413 0 +H H7 1 0.16378592 0.17764876 0.53473645 1 0 0.131399 0 0.940779 0 0 0.137302 0 1.00409 0 0 0.141415 0 1.002572 0 0 0.11352 0.13433 0 1.005389 0 +H H8 1 0.56947280 0.74316679 0.65572614 1 0 0.121042 0 0.970127 0 0 0.126826 0 1.034388 0 0 0.13077 0 1.030604 0 0 0.115632 0.12396 0 1.037114 0 +H H9 1 0.06947248 0.75683511 0.34427318 1 0 0.120995 0 0.970147 0 0 0.126781 0 1.034413 0 0 0.130724 0 1.03063 0 0 0.115599 0.123907 0 1.037142 0 +H H10 1 0.43052669 0.25683307 0.34427410 1 0 0.121002 0 0.970139 0 0 0.126787 0 1.034409 0 0 0.130731 0 1.030626 0 0 0.115618 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0.13741 0 3.650533 0 0 0.09456 0 3.90391 0 0 0.103476 0 3.918994 0 0 0.06566 0.088879 0 3.893661 0 +C C85 1 0.36853996 0.13988901 0.97798653 1 0 0.137334 0 3.650552 0 0 0.09446 0 3.903882 0 0 0.103385 0 3.91897 0 0 0.065615 0.088778 0 3.893633 0 +C C86 1 0.13146110 0.63989014 0.97798733 1 0 0.137337 0 3.650526 0 0 0.094425 0 3.903887 0 0 0.103347 0 3.918974 0 0 0.065595 0.088744 0 3.893641 0 +C C87 1 0.63146212 0.86011168 0.02201393 1 0 0.1373 0 3.650544 0 0 0.094418 0 3.903868 0 0 0.10334 0 3.918953 0 0 0.065601 0.088733 0 3.893622 0 +C C88 1 0.63069011 0.60824243 0.15404782 1 0 0.630051 0 3.88588 0 0 0.571079 0 4.192315 0 0 0.606966 0 4.182892 0 0 0.225303 0.546783 0 4.197908 0 +C C89 1 0.13069101 0.89175690 0.84595277 1 0 0.630045 0 3.885771 0 0 0.571063 0 4.192197 0 0 0.60695 0 4.182773 0 0 0.22528 0.546766 0 4.197794 0 +C C90 1 0.36931068 0.39175409 0.84595347 1 0 0.630119 0 3.885705 0 0 0.571132 0 4.192166 0 0 0.607021 0 4.182739 0 0 0.225294 0.546826 0 4.197772 0 +C C91 1 0.86930978 0.10824631 0.15404577 1 0 0.63024 0 3.885535 0 0 0.571209 0 4.192048 0 0 0.607097 0 4.182623 0 0 0.225323 0.546913 0 4.197645 0 +C C92 1 0.98466102 0.27951890 0.86271902 1 0 0.652636 0 3.904179 0 0 0.596033 0 4.205255 0 0 0.63166 0 4.198353 0 0 0.214083 0.572005 0 4.209024 0 +C C93 1 0.48466069 0.22048138 0.13728150 1 0 0.652634 0 3.904232 0 0 0.596017 0 4.205271 0 0 0.631641 0 4.198369 0 0 0.214105 0.571991 0 4.209038 0 +C C94 1 0.01533718 0.72048013 0.13728164 1 0 0.652658 0 3.904228 0 0 0.596017 0 4.205283 0 0 0.631642 0 4.198382 0 0 0.214108 0.571996 0 4.209042 0 +C C95 1 0.51534010 0.77952015 0.86271919 1 0 0.652782 0 3.904089 0 0 0.596133 0 4.205144 0 0 0.631761 0 4.198238 0 0 0.214133 0.572126 0 4.208891 0 +N N96 1 0.68296077 0.55362016 0.41048850 1 0 -0.349247 0 3.230962 0 0 -0.276775 0 3.475592 0 0 -0.297871 0 3.497657 0 0 -0.29183 -0.262471 0 3.460388 0 +N N97 1 0.18296012 0.94637996 0.58951100 1 0 -0.349216 0 3.230859 0 0 -0.276737 0 3.475483 0 0 -0.297833 0 3.497546 0 0 -0.291806 -0.262434 0 3.460279 0 +N N98 1 0.31704131 0.44637971 0.58951108 1 0 -0.349274 0 3.231011 0 0 -0.276799 0 3.475646 0 0 -0.297896 0 3.497712 0 0 -0.291866 -0.262492 0 3.460441 0 +N N99 1 0.81703808 0.05361991 0.41048793 1 0 -0.349254 0 3.230898 0 0 -0.276777 0 3.475533 0 0 -0.297873 0 3.497595 0 0 -0.291836 -0.262474 0 3.460329 0 +N N100 1 0.78684877 0.43745940 0.08921048 1 0 -0.326687 0 3.281362 0 0 -0.254452 0 3.522722 0 0 -0.273992 0 3.545662 0 0 -0.292368 -0.241182 0 3.506927 0 +N N101 1 0.28684790 0.06253856 0.91078939 1 0 -0.326663 0 3.281405 0 0 -0.254453 0 3.522754 0 0 -0.273989 0 3.545682 0 0 -0.292406 -0.241184 0 3.506959 0 +N N102 1 0.21315202 0.56253796 0.91078908 1 0 -0.32663 0 3.281371 0 0 -0.254377 0 3.522718 0 0 -0.273915 0 3.545652 0 0 -0.292379 -0.241111 0 3.506933 0 +N N103 1 0.71315289 0.93746213 0.08921172 1 0 -0.326579 0 3.281312 0 0 -0.25436 0 3.522674 0 0 -0.273897 0 3.545606 0 0 -0.292377 -0.241094 0 3.506878 0 +O O104 1 0.42397319 0.45326454 0.29118096 1 0 -0.604594 0 2.063942 0 0 -0.540833 0 2.310751 0 0 -0.571358 0 2.304437 0 0 -0.287418 -0.519456 0 2.314137 0 +O O105 1 0.92397011 0.04673331 0.70881825 1 0 -0.604538 0 2.063944 0 0 -0.540825 0 2.310783 0 0 -0.571335 0 2.304453 0 0 -0.287392 -0.519443 0 2.314165 0 +O O106 1 0.57602760 0.54673282 0.70881991 1 0 -0.604542 0 2.063917 0 0 -0.540796 0 2.310688 0 0 -0.571321 0 2.304377 0 0 -0.287409 -0.519417 0 2.314073 0 +O O107 1 0.07602808 0.95326574 0.29117981 1 0 -0.604614 0 2.063901 0 0 -0.540824 0 2.310676 0 0 -0.57135 0 2.304365 0 0 -0.287432 -0.519444 0 2.31406 0 +O O108 1 0.22631282 0.56592826 0.38249782 1 0 -0.57935 0 2.003235 0 0 -0.524026 0 2.231146 0 0 -0.549964 0 2.223788 0 0 -0.291196 -0.505886 0 2.235659 0 +O O109 1 0.72631007 0.93407100 0.61750016 1 0 -0.579372 0 2.003459 0 0 -0.524016 0 2.231327 0 0 -0.549951 0 2.223973 0 0 -0.291176 -0.505878 0 2.235851 0 +O O110 1 0.77368796 0.43407161 0.61750112 1 0 -0.579325 0 2.003549 0 0 -0.523992 0 2.231385 0 0 -0.549921 0 2.224027 0 0 -0.291158 -0.505852 0 2.235899 0 +O O111 1 0.27368813 0.06592804 0.38249856 1 0 -0.579336 0 2.003459 0 0 -0.523995 0 2.231323 0 0 -0.54993 0 2.223967 0 0 -0.291155 -0.505857 0 2.235841 0 +O O112 1 0.05990392 0.64693958 0.62115405 1 0 -0.594374 0 1.940362 0 0 -0.549199 0 2.173025 0 0 -0.573423 0 2.16519 0 0 -0.287026 -0.532385 0 2.178082 0 +O O113 1 0.55990772 0.85306150 0.37884505 1 0 -0.594409 0 1.940063 0 0 -0.549238 0 2.172751 0 0 -0.573467 0 2.164914 0 0 -0.287053 -0.532422 0 2.17781 0 +O O114 1 0.94009686 0.35306111 0.37884641 1 0 -0.594377 0 1.940346 0 0 -0.549196 0 2.17301 0 0 -0.573421 0 2.165168 0 0 -0.287018 -0.532383 0 2.178067 0 +O O115 1 0.44009436 0.14693837 0.62115454 1 0 -0.594377 0 1.940161 0 0 -0.549206 0 2.172836 0 0 -0.573431 0 2.164999 0 0 -0.287043 -0.532393 0 2.177892 0 +O O116 1 0.84870081 0.74010344 0.71816162 1 0 -0.519698 0 2.121042 0 0 -0.468983 0 2.343344 0 0 -0.49154 0 2.329015 0 0 -0.318405 -0.453335 0 2.352759 0 +O O117 1 0.34870045 0.75989819 0.28183897 1 0 -0.519673 0 2.121017 0 0 -0.468986 0 2.34336 0 0 -0.491531 0 2.328996 0 0 -0.318407 -0.453339 0 2.352773 0 +O O118 1 0.15129868 0.25989726 0.28183884 1 0 -0.519664 0 2.121016 0 0 -0.468975 0 2.343367 0 0 -0.491527 0 2.329015 0 0 -0.318401 -0.453325 0 2.352786 0 +O O119 1 0.65129774 0.24010251 0.71816084 1 0 -0.519713 0 2.121056 0 0 -0.468992 0 2.343339 0 0 -0.491553 0 2.329016 0 0 -0.318396 -0.453347 0 2.352755 0 +O O120 1 0.62467728 0.58424145 0.22900894 1 0 -0.589115 0 2.08554 0 0 -0.517363 0 2.32883 0 0 -0.547793 0 2.322185 0 0 -0.274341 -0.49639 0 2.332755 0 +O O121 1 0.12467939 0.91575706 0.77099078 1 0 -0.589189 0 2.0854 0 0 -0.517434 0 2.328695 0 0 -0.547863 0 2.322048 0 0 -0.27438 -0.496463 0 2.332631 0 +O O122 1 0.37532221 0.41575674 0.77099215 1 0 -0.589155 0 2.085297 0 0 -0.517398 0 2.3286 0 0 -0.547827 0 2.321954 0 0 -0.274362 -0.496419 0 2.332531 0 +O O123 1 0.87532010 0.08424364 0.22900903 1 0 -0.589234 0 2.085192 0 0 -0.517457 0 2.328509 0 0 -0.547888 0 2.321864 0 0 -0.274385 -0.496479 0 2.332433 0 +O O124 1 0.56955826 0.69761518 0.14718764 1 0 -0.603226 0 1.985718 0 0 -0.550704 0 2.215949 0 0 -0.576746 0 2.207509 0 0 -0.292544 -0.532626 0 2.221326 0 +O O125 1 0.06955938 0.80238422 0.85281230 1 0 -0.603128 0 1.985727 0 0 -0.550611 0 2.215959 0 0 -0.576652 0 2.207522 0 0 -0.292481 -0.532534 0 2.221338 0 +O O126 1 0.43044512 0.30238385 0.85281302 1 0 -0.603146 0 1.985806 0 0 -0.550636 0 2.216053 0 0 -0.576676 0 2.207613 0 0 -0.292493 -0.532554 0 2.221435 0 +O O127 1 0.93044530 0.19761648 0.14718751 1 0 -0.603214 0 1.985813 0 0 -0.550669 0 2.216065 0 0 -0.576712 0 2.207629 0 0 -0.292501 -0.532595 0 2.221447 0 +O O128 1 0.03949560 0.29859576 0.79126703 1 0 -0.642445 0 2.034376 0 0 -0.580451 0 2.263214 0 0 -0.608884 0 2.255155 0 0 -0.297414 -0.560543 0 2.268144 0 +O O129 1 0.53949450 0.20140494 0.20873355 1 0 -0.642388 0 2.034413 0 0 -0.580405 0 2.263248 0 0 -0.608839 0 2.255192 0 0 -0.297372 -0.5605 0 2.268181 0 +O O130 1 0.96050389 0.70140494 0.20873344 1 0 -0.642425 0 2.034451 0 0 -0.580431 0 2.263322 0 0 -0.608866 0 2.255265 0 0 -0.29743 -0.56053 0 2.268255 0 +O O131 1 0.46050628 0.79859659 0.79126714 1 0 -0.642457 0 2.034367 0 0 -0.580476 0 2.263245 0 0 -0.60891 0 2.255186 0 0 -0.297405 -0.560581 0 2.268179 0 +O O132 1 0.02098155 0.19133615 0.88182235 1 0 -0.616893 0 1.988459 0 0 -0.558132 0 2.224486 0 0 -0.588244 0 2.218961 0 0 -0.292031 -0.537074 0 2.227471 0 +O O133 1 0.52097755 0.30866456 0.11817888 1 0 -0.616939 0 1.988441 0 0 -0.558208 0 2.224502 0 0 -0.588313 0 2.218964 0 0 -0.292121 -0.537154 0 2.227493 0 +O O134 1 0.97901794 0.80866372 0.11817724 1 0 -0.616902 0 1.988442 0 0 -0.558156 0 2.224501 0 0 -0.588265 0 2.21897 0 0 -0.292047 -0.537101 0 2.227485 0 +O O135 1 0.47902064 0.69133696 0.88182311 1 0 -0.616944 0 1.988373 0 0 -0.558205 0 2.224451 0 0 -0.588312 0 2.218913 0 0 -0.292079 -0.537154 0 2.227436 0 +O O136 1 0.98400616 0.51964413 0.25975801 1 0 -0.875117 0 1.895863 0 0 -0.811668 0 2.098529 0 0 -0.836826 0 2.064765 0 0 -0.571585 -0.793793 0 2.121922 0 +O O137 1 0.48400421 0.98035489 0.74024058 1 0 -0.875123 0 1.895879 0 0 -0.81167 0 2.098563 0 0 -0.836828 0 2.064798 0 0 -0.57156 -0.793793 0 2.121959 0 +O O138 1 0.01599333 0.48035573 0.74024287 1 0 -0.875111 0 1.895884 0 0 -0.811683 0 2.098559 0 0 -0.836837 0 2.0648 0 0 -0.571595 -0.793807 0 2.12195 0 +O O139 1 0.51599528 0.01964664 0.25975945 1 0 -0.875189 0 1.895828 0 0 -0.811773 0 2.098523 0 0 -0.836928 0 2.064758 0 0 -0.57161 -0.793899 0 2.121919 0 diff --git a/qmof_database/relaxed_structures/qmof-3cd1264.cif b/qmof_database/relaxed_structures/qmof-3cd1264.cif new file mode 100644 index 0000000000000000000000000000000000000000..dd53d0d4edf6414dd3d3475c56d81bde20e9934b --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-3cd1264.cif @@ -0,0 +1,108 @@ +# generated using pymatgen +data_TlH8C5NO4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.35013024 +_cell_length_b 9.56321242 +_cell_length_c 16.02126453 +_cell_angle_alpha 107.22149384 +_cell_angle_beta 89.99946106 +_cell_angle_gamma 89.99995203 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural TlH8C5NO4 +_chemical_formula_sum 'Tl4 H32 C20 N4 O16' +_cell_volume 782.96873887 +_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 +Tl Tl0 1 0.96085242 0.68020585 0.08984415 1 0 0.410476 0.693846 0 1.086971 0 +Tl Tl1 1 0.46084847 0.31977353 0.91016304 1 0 0.410452 0.693847 0 1.086916 0 +Tl Tl2 1 0.44735608 0.81792529 0.91432211 1 0 0.398924 0.68987 0 1.133824 0 +Tl Tl3 1 0.94734546 0.18204102 0.08566470 1 0 0.398917 0.689924 0 1.133809 0 +H H4 1 0.52154182 0.40837513 0.52531306 1 0 0.306738 0.307334 0 0.969548 0 +H H5 1 0.02154868 0.59163659 0.47469069 1 0 0.306738 0.307358 0 0.969402 0 +H H6 1 0.45488774 0.55743466 0.61032118 1 0 0.302349 0.296477 0 0.962669 0 +H H7 1 0.95485829 0.44257537 0.38969148 1 0 0.302342 0.296429 0 0.962762 0 +H H8 1 0.36090722 0.38545797 0.61024806 1 0 0.305997 0.30578 0 0.943819 0 +H H9 1 0.86089572 0.61454235 0.38976068 1 0 0.306008 0.305815 0 0.943763 0 +H H10 1 0.41566322 0.14247550 0.48941511 1 0 0.312479 0.303482 0 0.938471 0 +H H11 1 0.91570529 0.85753683 0.51058123 1 0 0.312491 0.303509 0 0.938485 0 +H H12 1 0.31136770 0.98320399 0.42007304 1 0 0.296628 0.302235 0 0.972931 0 +H H13 1 0.81141335 0.01679970 0.57992835 1 0 0.296591 0.302142 0 0.973001 0 +H H14 1 0.25423658 0.14802352 0.40031905 1 0 0.307715 0.309778 0 0.935812 0 +H H15 1 0.75428557 0.85197916 0.59967548 1 0 0.307615 0.30968 0 0.936016 0 +H H16 1 0.88044008 0.50553304 0.61266396 1 0 0.115748 0.095244 0 1.012686 0 +H H17 1 0.38044977 0.49445742 0.38733485 1 0 0.115773 0.095439 0 1.012439 0 +H H18 1 0.65295379 0.59716342 0.75164988 1 0 0.094969 0.082208 0 1.019545 0 +H H19 1 0.15291349 0.40285363 0.24834752 1 0 0.094926 0.082125 0 1.019263 0 +H H20 1 0.58976690 0.41702246 0.75393699 1 0 0.092533 0.076151 0 1.023355 0 +H H21 1 0.08975579 0.58300779 0.24606983 1 0 0.092488 0.076092 0 1.023374 0 +H H22 1 0.04878934 0.37191484 0.76596746 1 0 0.099826 0.106839 0 1.02071 0 +H H23 1 0.54876712 0.62808921 0.23402797 1 0 0.099788 0.106783 0 1.02048 0 +H H24 1 0.11958552 0.54493317 0.75564166 1 0 0.099445 0.111199 0 0.990943 0 +H H25 1 0.61955815 0.45508718 0.24436705 1 0 0.099483 0.111213 0 0.990942 0 +H H26 1 0.75571612 0.01570508 0.40940752 1 0 0.120899 0.093701 0 0.968731 0 +H H27 1 0.25573680 0.98430198 0.59058903 1 0 0.120911 0.093631 0 0.968907 0 +H H28 1 0.80113190 0.97547850 0.25470390 1 0 0.093994 0.078788 0 1.021158 0 +H H29 1 0.30113563 0.02453837 0.74528862 1 0 0.094007 0.078766 0 1.021113 0 +H H30 1 0.54647260 0.87513020 0.27679668 1 0 0.09577 0.097149 0 1.011729 0 +H H31 1 0.04646155 0.12488809 0.72320003 1 0 0.095831 0.097205 0 1.011757 0 +H H32 1 0.24498491 0.05468171 0.24717712 1 0 0.096766 0.108529 0 1.013318 0 +H H33 1 0.74500873 0.94531223 0.75281525 1 0 0.096706 0.108419 0 1.013464 0 +H H34 1 0.49126295 0.16905776 0.23526146 1 0 0.094389 0.106742 0 1.000937 0 +H H35 1 0.99132057 0.83092273 0.76472773 1 0 0.094427 0.106849 0 1.001046 0 +C C36 1 0.85103585 0.27565767 0.60028708 1 0 0.202309 0.565126 0 4.197234 0 +C C37 1 0.35102926 0.72435253 0.39971658 1 0 0.202374 0.565211 0 4.197288 0 +C C38 1 0.75182813 0.43289762 0.63344543 1 0 -0.000293 0.022216 0 3.773745 0 +C C39 1 0.25181378 0.56711163 0.36655464 1 0 -0.000295 0.021924 0 3.774066 0 +C C40 1 0.72821227 0.48494616 0.73300412 1 0 -0.15666 -0.156571 0 3.937268 0 +C C41 1 0.22819714 0.51508172 0.26699995 1 0 -0.156596 -0.156402 0 3.937275 0 +C C42 1 0.97551776 0.48414310 0.77971381 1 0 -0.164133 -0.300773 0 3.947275 0 +C C43 1 0.47549457 0.51585052 0.22028525 1 0 -0.164111 -0.300726 0 3.947085 0 +C C44 1 0.96267545 0.54769082 0.87883311 1 0 0.210728 0.619081 0 4.186206 0 +C C45 1 0.46266647 0.45229077 0.12116573 1 0 0.210714 0.619395 0 4.186286 0 +C C46 1 0.74289758 0.22782179 0.38831685 1 0 0.203675 0.555516 0 4.219622 0 +C C47 1 0.24294289 0.77219841 0.61168706 1 0 0.203638 0.555627 0 4.219815 0 +C C48 1 0.63137180 0.07538102 0.37732905 1 0 0.005874 0.032403 0 3.778109 0 +C C49 1 0.13139746 0.92463605 0.62267217 1 0 0.005824 0.032415 0 3.778204 0 +C C50 1 0.60973805 0.98619417 0.28100740 1 0 -0.159764 -0.168087 0 3.935099 0 +C C51 1 0.10972386 0.01381965 0.71899206 1 0 -0.159786 -0.168073 0 3.935283 0 +C C52 1 0.44176546 0.05393593 0.22624750 1 0 -0.172093 -0.300866 0 3.92908 0 +C C53 1 0.94178869 0.94605227 0.77374821 1 0 -0.172132 -0.300949 0 3.929355 0 +C C54 1 0.44993472 0.97224714 0.12834531 1 0 0.193949 0.596183 0 4.25132 0 +C C55 1 0.94993492 0.02771145 0.87165760 1 0 0.193992 0.596142 0 4.251858 0 +N N56 1 0.50443840 0.44673484 0.59371092 1 0 -0.61259 -0.464685 0 3.426697 0 +N N57 1 0.00443050 0.55327253 0.40629023 1 0 -0.6126 -0.464704 0 3.427039 0 +N N58 1 0.38652849 0.08907366 0.42381872 1 0 -0.608609 -0.461636 0 3.402567 0 +N N59 1 0.88657040 0.91092885 0.57617722 1 0 -0.60843 -0.461353 0 3.402554 0 +O O60 1 0.17020628 0.56911601 0.91988564 1 0 -0.309126 -0.594604 0 2.254119 0 +O O61 1 0.67021156 0.43086047 0.08011636 1 0 -0.309065 -0.59468 0 2.254096 0 +O O62 1 0.75107816 0.57456796 0.91603250 1 0 -0.301168 -0.574071 0 2.239109 0 +O O63 1 0.25107593 0.42539308 0.08396899 1 0 -0.301255 -0.574308 0 2.239387 0 +O O64 1 0.68721227 0.17328251 0.58227478 1 0 -0.334282 -0.569738 0 2.16766 0 +O O65 1 0.18718979 0.82672025 0.41772122 1 0 -0.334329 -0.569834 0 2.167798 0 +O O66 1 0.08495553 0.25782552 0.59611498 1 0 -0.332773 -0.573381 0 2.151129 0 +O O67 1 0.58494870 0.74218720 0.40389497 1 0 -0.332777 -0.57332 0 2.151037 0 +O O68 1 0.46619664 0.83342194 0.10425573 1 0 -0.320841 -0.612748 0 2.197763 0 +O O69 1 0.96619184 0.16654209 0.89575247 1 0 -0.320936 -0.612825 0 2.197805 0 +O O70 1 0.43625178 0.05007414 0.07594234 1 0 -0.323559 -0.630194 0 2.233962 0 +O O71 1 0.93628956 0.94988667 0.92405976 1 0 -0.323456 -0.629968 0 2.234529 0 +O O72 1 0.96625883 0.23443674 0.36306777 1 0 -0.331077 -0.578459 0 2.162962 0 +O O73 1 0.46628852 0.76558536 0.63693202 1 0 -0.331184 -0.578673 0 2.163183 0 +O O74 1 0.60367786 0.33856907 0.42027907 1 0 -0.335173 -0.570117 0 2.207345 0 +O O75 1 0.10373013 0.66144913 0.57972244 1 0 -0.335118 -0.570074 0 2.207315 0 diff --git a/qmof_database/relaxed_structures/qmof-440adea.cif b/qmof_database/relaxed_structures/qmof-440adea.cif new file mode 100644 index 0000000000000000000000000000000000000000..faec084cdf535f99d9076c9eb9606972462a2b08 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-440adea.cif @@ -0,0 +1,377 @@ +# generated using pymatgen +data_ZnH13C20N5O4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.26002135 +_cell_length_b 16.34961521 +_cell_length_c 24.20797249 +_cell_angle_alpha 90.76867901 +_cell_angle_beta 89.99870639 +_cell_angle_gamma 90.00039822 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH13C20N5O4 +_chemical_formula_sum 'Zn8 H104 C160 N40 O32' +_cell_volume 4060.45902707 +_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 0.27488527 0.37978245 0.26825949 1 1.320742 0 0.68935 0.841311 0 2.326575 0 +Zn Zn1 1 0.77490616 0.12021638 0.23173926 1 1.320624 0 0.689317 0.841211 0 2.326501 0 +Zn Zn2 1 0.72511216 0.62022088 0.73173837 1 1.320577 0 0.689357 0.841369 0 2.326465 0 +Zn Zn3 1 0.22508932 0.87978635 0.76826231 1 1.320583 0 0.689377 0.841287 0 2.326488 0 +Zn Zn4 1 0.25380326 0.02060216 0.64009253 1 1.31989 0 0.694054 0.831086 0 2.331101 0 +Zn Zn5 1 0.75380674 0.47940032 0.85990907 1 1.319712 0 0.694043 0.831089 0 2.331146 0 +Zn Zn6 1 0.74619124 0.97939691 0.35991108 1 1.319763 0 0.693998 0.830991 0 2.331137 0 +Zn Zn7 1 0.24619556 0.52060302 0.14009209 1 1.319639 0 0.694068 0.831095 0 2.331027 0 +H H8 1 0.10653268 0.00741595 0.85517270 1 0.142303 0 0.123542 0.107061 0 0.980232 0 +H H9 1 0.60656235 0.49258594 0.64483898 1 0.142826 0 0.123575 0.107109 0 0.980305 0 +H H10 1 0.89346280 0.99258067 0.14483088 1 0.1425 0 0.123537 0.107047 0 0.980241 0 +H H11 1 0.39342826 0.50740884 0.35516294 1 0.142896 0 0.123565 0.10705 0 0.980204 0 +H H12 1 0.48447357 0.93398295 0.82391764 1 0.130154 0 0.113748 0.082972 0 1.05595 0 +H H13 1 0.98449486 0.56602106 0.67607474 1 0.155221 0 0.11372 0.083002 0 1.055945 0 +H H14 1 0.51552679 0.06601794 0.17608144 1 0.130098 0 0.113749 0.082982 0 1.05596 0 +H H15 1 0.01548892 0.43396822 0.32392796 1 0.154927 0 0.113798 0.083234 0 1.056081 0 +H H16 1 0.55748412 0.36380088 0.00687407 1 0.101078 0 0.107023 0.110338 0 1.045241 0 +H H17 1 0.05747293 0.13620560 0.49311980 1 0.101135 0 0.107025 0.110244 0 1.045302 0 +H H18 1 0.44253475 0.63621712 0.99312059 1 0.100905 0 0.106985 0.110251 0 1.045361 0 +H H19 1 0.94252742 0.86380934 0.50687154 1 0.101254 0 0.107004 0.110267 0 1.045378 0 +H H20 1 0.62114349 0.40373479 0.28529606 1 0.160691 0 0.10456 0.122953 0 1.0333 0 +H H21 1 0.12115346 0.09626525 0.21470541 1 0.160831 0 0.104573 0.122968 0 1.033246 0 +H H22 1 0.37886466 0.59626305 0.71470630 1 0.160899 0 0.104592 0.123016 0 1.033218 0 +H H23 1 0.87884300 0.90373015 0.78529817 1 0.160738 0 0.104582 0.123028 0 1.03328 0 +H H24 1 0.65678269 0.53517807 0.13303261 1 0.062487 0 0.098949 0.10195 0 1.027654 0 +H H25 1 0.15678674 0.96482759 0.36696485 1 0.062625 0 0.098989 0.101995 0 1.027674 0 +H H26 1 0.34320792 0.46482710 0.86696650 1 0.062614 0 0.098981 0.101988 0 1.027616 0 +H H27 1 0.84322238 0.03517575 0.63303424 1 0.062508 0 0.098965 0.101939 0 1.027722 0 +H H28 1 0.89698969 0.50633433 0.13088805 1 0.121906 0 0.107427 0.12244 0 1.022232 0 +H H29 1 0.39698713 0.99367355 0.36911042 1 0.122022 0 0.107382 0.122423 0 1.022247 0 +H H30 1 0.10300774 0.49367083 0.86910651 1 0.122028 0 0.107422 0.122404 0 1.022221 0 +H H31 1 0.60301517 0.00633346 0.63088870 1 0.121945 0 0.107434 0.122443 0 1.022329 0 +H H32 1 0.15294127 0.36102162 0.95466099 1 0.175078 0 0.108817 0.126716 0 1.0463 0 +H H33 1 0.65293816 0.13898106 0.54534365 1 0.17491 0 0.108777 0.126631 0 1.046377 0 +H H34 1 0.84707175 0.63898050 0.04534182 1 0.174831 0 0.108757 0.12658 0 1.04636 0 +H H35 1 0.34706901 0.86101006 0.45466196 1 0.174943 0 0.108783 0.12659 0 1.046381 0 +H H36 1 0.52439734 0.30597641 0.21910511 1 0.075213 0 0.119499 0.093052 0 1.000228 0 +H H37 1 0.02440781 0.19401650 0.28089682 1 0.075265 0 0.119559 0.093127 0 1.000216 0 +H H38 1 0.47560789 0.69402448 0.78089396 1 0.07525 0 0.119493 0.093034 0 1.000243 0 +H H39 1 0.97559254 0.80598746 0.71910600 1 0.075189 0 0.119551 0.093132 0 1.000189 0 +H H40 1 0.56863535 0.17994434 0.76938263 1 0.115506 0 0.110269 0.120453 0 1.005778 0 +H H41 1 0.06864307 0.32005614 0.73061371 1 0.115379 0 0.110241 0.120406 0 1.005738 0 +H H42 1 0.43137085 0.82006145 0.23061772 1 0.115577 0 0.110306 0.120506 0 1.00577 0 +H H43 1 0.93136898 0.67993742 0.26938903 1 0.115343 0 0.110317 0.120499 0 1.005719 0 +H H44 1 0.25145357 0.08865849 0.46297735 1 0.058322 0 0.099844 0.100655 0 1.009094 0 +H H45 1 0.75145686 0.41132740 0.03702152 1 0.05857 0 0.099861 0.100749 0 1.009002 0 +H H46 1 0.74852436 0.91132835 0.53702823 1 0.058564 0 0.099973 0.100786 0 1.009063 0 +H H47 1 0.24853959 0.58866675 0.96297378 1 0.058382 0 0.099886 0.10073 0 1.009029 0 +H H48 1 0.10871411 0.12516939 0.72732429 1 0.126655 0 0.116533 0.088928 0 1.010643 0 +H H49 1 0.60872593 0.37483983 0.77267917 1 0.126717 0 0.116543 0.08898 0 1.01068 0 +H H50 1 0.89128137 0.87483519 0.27268019 1 0.126967 0 0.116542 0.088883 0 1.010685 0 +H H51 1 0.39128806 0.62516043 0.22731618 1 0.126862 0 0.116537 0.088939 0 1.010633 0 +H H52 1 0.49729614 0.09965651 0.68575658 1 0.116468 0 0.116764 0.091368 0 1.037383 0 +H H53 1 0.99730798 0.40033964 0.81424057 1 0.116116 0 0.11674 0.091324 0 1.037319 0 +H H54 1 0.50269837 0.90034011 0.31424701 1 0.116262 0 0.116724 0.091322 0 1.037288 0 +H H55 1 0.00269432 0.59965820 0.18575889 1 0.116415 0 0.116742 0.091349 0 1.037349 0 +H H56 1 0.59921866 0.23030354 0.13554095 1 0.164054 0 0.111027 0.129822 0 1.034195 0 +H H57 1 0.09921872 0.26969212 0.36445987 1 0.16404 0 0.110999 0.129823 0 1.034279 0 +H H58 1 0.40078266 0.76969736 0.86445977 1 0.164051 0 0.110991 0.129811 0 1.034239 0 +H H59 1 0.90077188 0.73031000 0.63554211 1 0.163896 0 0.111039 0.129839 0 1.034263 0 +H H60 1 0.16247732 0.20766462 0.81218902 1 0.127501 0 0.112764 0.125187 0 0.990884 0 +H H61 1 0.66248492 0.29234603 0.68780980 1 0.127683 0 0.112827 0.125259 0 0.990842 0 +H H62 1 0.83753083 0.79234728 0.18781303 1 0.127699 0 0.112836 0.125239 0 0.990798 0 +H H63 1 0.33752907 0.70765301 0.31218595 1 0.127278 0 0.112807 0.125264 0 0.990855 0 +H H64 1 0.48597755 0.43735852 0.09190234 1 0.121543 0 0.114109 0.088052 0 1.03351 0 +H H65 1 0.98596407 0.06265037 0.40809693 1 0.121384 0 0.114121 0.088123 0 1.033584 0 +H H66 1 0.51404814 0.56265583 0.90809849 1 0.121284 0 0.114158 0.088199 0 1.033524 0 +H H67 1 0.01403043 0.93736579 0.59189483 1 0.121172 0 0.114134 0.088143 0 1.033593 0 +H H68 1 0.19328007 0.20530091 0.08865383 1 0.116424 0 0.10942 0.121637 0 1.035685 0 +H H69 1 0.69327778 0.29469881 0.41134736 1 0.116354 0 0.10941 0.121685 0 1.035594 0 +H H70 1 0.80671931 0.79469999 0.91134814 1 0.116298 0 0.109388 0.121618 0 1.035668 0 +H H71 1 0.30671477 0.70530452 0.58865256 1 0.11639 0 0.109429 0.121691 0 1.035657 0 +H H72 1 0.13653372 0.28379812 0.17377150 1 0.113297 0 0.118856 0.093574 0 1.008735 0 +H H73 1 0.63653216 0.21620137 0.32623023 1 0.113606 0 0.118889 0.093605 0 1.008808 0 +H H74 1 0.86347053 0.71620217 0.82623335 1 0.113362 0 0.118873 0.093579 0 1.008678 0 +H H75 1 0.36346234 0.78380197 0.67376763 1 0.1134 0 0.118849 0.093546 0 1.008816 0 +H H76 1 0.57101287 0.01111794 0.90467798 1 0.072993 0 0.10972 0.115472 0 0.993204 0 +H H77 1 0.07101894 0.48888313 0.59530967 1 0.073833 0 0.109687 0.115393 0 0.993232 0 +H H78 1 0.42899430 0.98887867 0.09532065 1 0.073086 0 0.109717 0.115478 0 0.993231 0 +H H79 1 0.92896289 0.51110492 0.40469344 1 0.073527 0 0.109704 0.115348 0 0.993216 0 +H H80 1 0.49986799 0.26263011 0.54654608 1 0.085445 0 0.101955 0.104403 0 1.001624 0 +H H81 1 0.99986673 0.23737091 0.95344489 1 0.085397 0 0.10191 0.104269 0 1.001684 0 +H H82 1 0.50013919 0.73736708 0.45344471 1 0.085624 0 0.101909 0.104285 0 1.001638 0 +H H83 1 0.00013752 0.76263425 0.04655298 1 0.08564 0 0.10192 0.104354 0 1.001597 0 +H H84 1 0.17692555 0.09239726 0.93777305 1 0.101036 0 0.115264 0.127803 0 0.986221 0 +H H85 1 0.67693721 0.40760248 0.56223752 1 0.101001 0 0.115266 0.127762 0 0.986205 0 +H H86 1 0.82307967 0.90760242 0.06223097 1 0.101542 0 0.1153 0.127803 0 0.986218 0 +H H87 1 0.32305339 0.59238436 0.43776599 1 0.101473 0 0.115354 0.127816 0 0.986347 0 +H H88 1 0.09844155 0.42847559 0.04465004 1 0.102918 0 0.1206 0.096883 0 0.983464 0 +H H89 1 0.59844808 0.07152927 0.45535788 1 0.103078 0 0.120582 0.096862 0 0.983547 0 +H H90 1 0.90156855 0.57152409 0.95535398 1 0.102823 0 0.120596 0.096823 0 0.98334 0 +H H91 1 0.40155324 0.92846430 0.54464610 1 0.102993 0 0.120646 0.096917 0 0.983588 0 +H H92 1 0.51428691 0.34421261 0.45932930 1 0.116322 0 0.101525 0.103221 0 1.013706 0 +H H93 1 0.01430288 0.15578389 0.04066037 1 0.116237 0 0.101462 0.103116 0 1.013749 0 +H H94 1 0.48569980 0.65577419 0.54066182 1 0.116036 0 0.101569 0.103152 0 1.013901 0 +H H95 1 0.98570332 0.84421454 0.95933538 1 0.116294 0 0.101506 0.103146 0 1.01378 0 +H H96 1 0.86040412 0.37138921 0.28145675 1 0.09707 0 0.099486 0.098322 0 1.044732 0 +H H97 1 0.36041522 0.12860999 0.21854406 1 0.09699 0 0.099447 0.098222 0 1.044913 0 +H H98 1 0.13960598 0.62861045 0.71854025 1 0.097012 0 0.099488 0.09829 0 1.044844 0 +H H99 1 0.63957538 0.87138908 0.78145830 1 0.0974 0 0.099414 0.098175 0 1.044906 0 +H H100 1 0.26793777 0.16986862 0.37644547 1 0.093651 0 0.101104 0.102887 0 1.031647 0 +H H101 1 0.76794336 0.33011919 0.12355533 1 0.093902 0 0.101117 0.102806 0 1.031577 0 +H H102 1 0.73203724 0.83011944 0.62355847 1 0.093852 0 0.101172 0.102846 0 1.031609 0 +H H103 1 0.23205602 0.66987130 0.87644078 1 0.093582 0 0.101109 0.102837 0 1.031635 0 +H H104 1 0.62998947 0.12243555 0.96080017 1 0.479558 0 0.358462 0.295567 0 0.88037 0 +H H105 1 0.12999922 0.37756334 0.53919351 1 0.479492 0 0.358421 0.295583 0 0.880349 0 +H H106 1 0.37000894 0.87756841 0.03920100 1 0.479616 0 0.358483 0.295627 0 0.880221 0 +H H107 1 0.86999626 0.62243327 0.46080636 1 0.479442 0 0.35842 0.295579 0 0.88032 0 +H H108 1 0.61087095 0.33710584 0.91940779 1 0.560415 0 0.315544 0.280385 0 1.001286 0 +H H109 1 0.11087513 0.16289112 0.58058315 1 0.560675 0 0.315529 0.280354 0 1.001258 0 +H H110 1 0.38913428 0.66289934 0.08059462 1 0.560465 0 0.315525 0.280381 0 1.001184 0 +H H111 1 0.88913009 0.83710609 0.41941176 1 0.56045 0 0.315546 0.280497 0 1.001196 0 +C C112 1 0.20853508 0.01150115 0.86753865 1 0.483731 0 0.055093 0.103351 0 3.920983 0 +C C113 1 0.70856341 0.48849749 0.63246955 1 0.48359 0 0.055102 0.103174 0 3.920787 0 +C C114 1 0.79146039 0.98849302 0.13246533 1 0.483766 0 0.055159 0.103341 0 3.920896 0 +C C115 1 0.29142427 0.51149118 0.36753521 1 0.483293 0 0.055071 0.10327 0 3.920786 0 +C C116 1 0.41975976 0.97021195 0.85005657 1 0.483204 0 0.046178 0.1007 0 3.945093 0 +C C117 1 0.91978496 0.52979607 0.64993646 1 0.458205 0 0.046184 0.10054 0 3.944843 0 +C C118 1 0.58024254 0.02978406 0.14994577 1 0.48337 0 0.046196 0.100688 0 3.944937 0 +C C119 1 0.08020077 0.47019748 0.35006297 1 0.458091 0 0.046034 0.100059 0 3.945654 0 +C C120 1 0.45473669 0.37812758 0.01268199 1 -0.035047 0 -0.085787 -0.170503 0 3.961008 0 +C C121 1 0.95472942 0.12187751 0.48731673 1 -0.0351 0 -0.085779 -0.170345 0 3.961024 0 +C C122 1 0.54528218 0.62188737 0.98731430 1 -0.035221 0 -0.085737 -0.170449 0 3.961169 0 +C C123 1 0.04527190 0.87813132 0.51267911 1 -0.035465 0 -0.085791 -0.170356 0 3.961231 0 +C C124 1 0.36086917 0.35584078 0.97317577 1 -0.05033 0 0.012208 0.061076 0 4.00804 0 +C C125 1 0.86086515 0.14417070 0.52682074 1 -0.049943 0 0.012144 0.060989 0 4.008315 0 +C C126 1 0.63914580 0.64417356 0.02682051 1 -0.04929 0 0.011965 0.060672 0 4.008547 0 +C C127 1 0.13914398 0.85583876 0.47317840 1 -0.049869 0 0.012004 0.060831 0 4.008505 0 +C C128 1 0.39980880 0.31386097 0.92231952 1 0.951888 0 0.221973 0.263497 0 4.022294 0 +C 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0.11396751 1 -1.163147 0 -0.329088 -0.409296 0 3.146954 0 +N N299 1 0.17777636 0.77505166 0.38603423 1 -1.163206 0 -0.329142 -0.409324 0 3.147101 0 +N N300 1 0.53306142 0.26442477 0.85781159 1 -0.617152 0 -0.223426 -0.250884 0 3.126731 0 +N N301 1 0.03306510 0.23557616 0.64218345 1 -0.61676 0 -0.223437 -0.250925 0 3.126648 0 +N N302 1 0.46694575 0.73558101 0.14218670 1 -0.617028 0 -0.223473 -0.250975 0 3.126879 0 +N N303 1 0.96694402 0.76442167 0.35781561 1 -0.616898 0 -0.223439 -0.250925 0 3.126721 0 +N N304 1 0.52619199 0.30710159 0.90536012 1 -0.810568 0 -0.256135 -0.136774 0 3.660313 0 +N N305 1 0.02619772 0.19289809 0.59463414 1 -0.810556 0 -0.256108 -0.136746 0 3.660148 0 +N N306 1 0.47381324 0.69290663 0.09463571 1 -0.810976 0 -0.256129 -0.136815 0 3.660499 0 +N N307 1 0.97381336 0.80709852 0.40536655 1 -0.811223 0 -0.25618 -0.137086 0 3.66036 0 +N N308 1 0.29006815 0.43571377 0.07192808 1 -1.224007 0 -0.317826 -0.230386 0 3.499339 0 +N N309 1 0.79006240 0.06429981 0.42807270 1 -1.224278 0 -0.317948 -0.230566 0 3.499848 0 +N N310 1 0.70995072 0.56429691 0.92807355 1 -1.2243 0 -0.317983 -0.230668 0 3.499667 0 +N N311 1 0.20993990 0.93571024 0.57192190 1 -1.223997 0 -0.317949 -0.23046 0 3.499651 0 +O O312 1 0.30665514 0.29693518 0.32583174 1 -1.17065 0 -0.338389 -0.56812 0 2.326193 0 +O O313 1 0.80666832 0.20306071 0.17416131 1 -1.170382 0 -0.338306 -0.568014 0 2.325954 0 +O O314 1 0.69332280 0.70305591 0.67416313 1 -1.170224 0 -0.33842 -0.568131 0 2.326064 0 +O O315 1 0.19333398 0.79693588 0.82583319 1 -1.17065 0 -0.338353 -0.568017 0 2.326182 0 +O O316 1 0.48557245 0.36505152 0.35712352 1 -1.174998 0 -0.326464 -0.556938 0 2.136457 0 +O O317 1 0.98560115 0.13494145 0.14286944 1 -1.174618 0 -0.326402 -0.55693 0 2.135785 0 +O O318 1 0.51440159 0.63493225 0.64287749 1 -1.174681 0 -0.326601 -0.556991 0 2.135851 0 +O O319 1 0.01439725 0.86505270 0.85712504 1 -1.174485 0 -0.326452 -0.556936 0 2.13588 0 +O O320 1 0.46212634 0.09993848 0.58618452 1 -1.16765 0 -0.304847 -0.529025 0 2.14535 0 +O O321 1 0.96212315 0.40006731 0.91381634 1 -1.167487 0 -0.304766 -0.529068 0 2.145283 0 +O O322 1 0.53788961 0.90007036 0.41381585 1 -1.167978 0 -0.304844 -0.529045 0 2.145538 0 +O O323 1 0.03786940 0.59993297 0.08618397 1 -1.167844 0 -0.30473 -0.528976 0 2.145466 0 +O O324 1 0.24404908 0.10565969 0.57772646 1 -1.181866 0 -0.324801 -0.572547 0 2.370227 0 +O O325 1 0.74403660 0.39433908 0.92227644 1 -1.181935 0 -0.324737 -0.572412 0 2.369991 0 +O O326 1 0.75596297 0.89433817 0.42228416 1 -1.182016 0 -0.324686 -0.572396 0 2.369975 0 +O O327 1 0.25594913 0.60566608 0.07772101 1 -1.181677 0 -0.324805 -0.572576 0 2.370116 0 +O O328 1 0.08437849 0.38193637 0.24516069 1 -1.179549 0 -0.308055 -0.542186 0 2.3899 0 +O O329 1 0.58439034 0.11806717 0.25483662 1 -1.179881 0 -0.308048 -0.542098 0 2.389774 0 +O O330 1 0.91562673 0.61806940 0.75483430 1 -1.179486 0 -0.308033 -0.542048 0 2.389809 0 +O O331 1 0.41559832 0.88194472 0.74516006 1 -1.179567 0 -0.30811 -0.542105 0 2.389943 0 +O O332 1 0.09955058 0.44557798 0.16308588 1 -1.202194 0 -0.320075 -0.576119 0 2.448771 0 +O O333 1 0.59955444 0.05442073 0.33690876 1 -1.201982 0 -0.320054 -0.576052 0 2.448717 0 +O O334 1 0.90044295 0.55442350 0.83690370 1 -1.201831 0 -0.32004 -0.576006 0 2.448689 0 +O O335 1 0.40045273 0.94558259 0.66308413 1 -1.202375 0 -0.320094 -0.576125 0 2.448757 0 +O O336 1 0.41419784 0.46171503 0.24883336 1 -1.200225 0 -0.319387 -0.573064 0 2.454841 0 +O O337 1 0.91421679 0.03828193 0.25116238 1 -1.200137 0 -0.3193 -0.572928 0 2.454738 0 +O O338 1 0.58580251 0.53828526 0.75116736 1 -1.200323 0 -0.319335 -0.57295 0 2.454847 0 +O O339 1 0.08578259 0.96172142 0.74884332 1 -1.200265 0 -0.319353 -0.573047 0 2.454916 0 +O O340 1 0.43537385 0.51373580 0.16328658 1 -1.182321 0 -0.31244 -0.542724 0 2.395527 0 +O O341 1 0.93536792 0.98626736 0.33671438 1 -1.182289 0 -0.312569 -0.543041 0 2.395445 0 +O O342 1 0.56463918 0.48626816 0.83671665 1 -1.180121 0 -0.312476 -0.542883 0 2.395407 0 +O O343 1 0.06463146 0.01372743 0.66328878 1 -1.182443 0 -0.31255 -0.54298 0 2.395716 0 diff --git a/qmof_database/relaxed_structures/qmof-4514cfa.cif b/qmof_database/relaxed_structures/qmof-4514cfa.cif new file mode 100644 index 0000000000000000000000000000000000000000..158499c9ff8e20241dbdce204f5e95c9fe13efe3 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-4514cfa.cif @@ -0,0 +1,127 @@ +# generated using pymatgen +data_Zn4H12C18O13 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 15.30780110 +_cell_length_b 21.69271075 +_cell_length_c 17.03524900 +_cell_angle_alpha 59.35572886 +_cell_angle_beta 66.86433826 +_cell_angle_gamma 90.34777001 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn4H12C18O13 +_chemical_formula_sum 'Zn8 H24 C36 O26' +_cell_volume 4320.57000184 +_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 0.94002865 0.89194732 0.10480000 1 1.306436 0 0.670978 0.968656 0 2.358379 0 +Zn Zn1 1 0.93980877 0.04333166 0.10063943 1 1.30776 0 0.670495 0.970339 0 2.353404 0 +Zn Zn2 1 0.90835511 0.03298036 0.93256566 1 1.304759 0 0.667437 0.957631 0 2.395863 0 +Zn Zn3 1 0.11741029 0.03862023 0.92375319 1 1.316981 0 0.667506 0.960492 0 2.385764 0 +Zn Zn4 1 0.50915541 0.60953107 0.93750587 1 1.315993 0 0.670592 0.968418 0 2.35767 0 +Zn Zn5 1 0.51283721 0.46051809 0.93520649 1 1.315912 0 0.671102 0.971563 0 2.352023 0 +Zn Zn6 1 0.33472282 0.46063378 0.11624238 1 1.316292 0 0.667065 0.960299 0 2.382083 0 +Zn Zn7 1 0.54471378 0.46796673 0.10504200 1 1.305837 0 0.666593 0.955585 0 2.399563 0 +H H8 1 0.77219369 0.88248908 0.43967059 1 0.070627 0 0.112613 0.13208 0 0.978955 0 +H H9 1 0.77175905 0.74541198 0.42695385 1 0.099805 0 0.113167 0.112565 0 0.973885 0 +H H10 1 0.67672270 0.76176401 0.61338559 1 0.099058 0 0.113157 0.112407 0 0.973161 0 +H H11 1 0.67752446 0.62577866 0.59812658 1 0.086532 0 0.113105 0.132078 0 0.979305 0 +H H12 1 0.69316898 0.86525771 0.98268838 1 0.092698 0 0.113221 0.131921 0 0.978085 0 +H H13 1 0.80317073 0.74656551 0.06024715 1 0.10052 0 0.112655 0.111623 0 0.974324 0 +H H14 1 0.64484266 0.75374349 0.98429666 1 0.090327 0 0.112994 0.111587 0 0.974283 0 +H H15 1 0.75545207 0.63528777 0.06089872 1 0.098903 0 0.113481 0.132387 0 0.979482 0 +H H16 1 0.26990261 0.87291200 0.89418013 1 0.091192 0 0.112986 0.131738 0 0.979102 0 +H H17 1 0.12403651 0.74018935 0.11146601 1 0.085178 0 0.113088 0.112259 0 0.972793 0 +H H18 1 0.32175948 0.75584596 0.93978583 1 0.093458 0 0.112192 0.110804 0 0.974736 0 +H H19 1 0.17745296 0.62184707 0.15657853 1 0.110612 0 0.113354 0.132742 0 0.978988 0 +H H20 1 0.80474367 0.23481274 0.88108398 1 0.084452 0 0.113003 0.131938 0 0.978597 0 +H H21 1 0.74982097 0.19133728 0.10089690 1 0.115032 0 0.113474 0.113058 0 0.972004 0 +H H22 1 0.70912115 0.31576140 0.92574947 1 0.110356 0 0.114106 0.114062 0 0.971698 0 +H H23 1 0.65493659 0.27051534 0.14617485 1 0.079154 0 0.113231 0.132174 0 0.979154 0 +H H24 1 0.29627986 0.19001362 0.93745297 1 0.090205 0 0.112762 0.131357 0 0.980107 0 +H H25 1 0.11441130 0.21274220 0.07472803 1 0.09195 0 0.113296 0.112775 0 0.974143 0 +H H26 1 0.33995220 0.29068777 0.95874090 1 0.108816 0 0.11325 0.112685 0 0.973365 0 +H H27 1 0.15769759 0.31279524 0.09651353 1 0.105366 0 0.112782 0.131804 0 0.979714 0 +H H28 1 0.08017679 0.15952287 0.59581937 1 0.096959 0 0.113176 0.133165 0 0.97727 0 +H H29 1 0.25116757 0.22123426 0.61080868 1 0.094088 0 0.113806 0.114059 0 0.974329 0 +H H30 1 0.20441486 0.27239432 0.42643498 1 0.089243 0 0.114223 0.114399 0 0.974391 0 +H H31 1 0.37446849 0.33420057 0.44250843 1 0.102774 0 0.11303 0.13194 0 0.977439 0 +C C32 1 0.84760221 0.89297108 0.29295918 1 1.534751 0 0.220114 0.644156 0 4.176533 0 +C C33 1 0.78807072 0.84990631 0.40607480 1 -0.032634 0 -0.085919 -0.229172 0 3.872749 0 +C C34 1 0.75383798 0.77512316 0.46495391 1 -0.04782 0 -0.066918 -0.020866 0 3.996283 0 +C C35 1 0.69486552 0.73236294 0.57495249 1 0.013237 0 -0.066574 -0.021748 0 3.995672 0 +C C36 1 0.66111168 0.65756122 0.63292226 1 -0.046398 0 -0.086179 -0.229074 0 3.874054 0 +C C37 1 0.60174136 0.61313976 0.74610718 1 1.49874 0 0.22027 0.645502 0 4.174273 0 +C C38 1 0.80419457 0.88237050 0.02482561 1 1.550193 0 0.218691 0.644506 0 4.17474 0 +C C39 1 0.74266319 0.83818261 0.01305577 1 -0.03365 0 -0.085209 -0.225505 0 3.876842 0 +C C40 1 0.75127226 0.77070652 0.03140076 1 -0.046659 0 -0.067043 -0.022954 0 4.005268 0 +C C41 1 0.69672790 0.72957983 0.01314520 1 -0.024708 0 -0.067397 -0.022182 0 4.004804 0 +C C42 1 0.70577730 0.66232295 0.03080316 1 -0.038624 0 -0.085308 -0.22644 0 3.879333 0 +C C43 1 0.64496566 0.61846401 0.01798872 1 1.538085 0 0.218024 0.642531 0 4.1767 0 +C C44 1 0.13889937 0.88680089 0.99124238 1 1.546034 0 0.21912 0.643573 0 4.176802 0 +C C45 1 0.20501725 0.84219555 0.96924457 1 -0.065792 0 -0.085941 -0.226402 0 3.87888 0 +C C46 1 0.18961840 0.76884476 0.03671854 1 0.005845 0 -0.067035 -0.023536 0 4.003052 0 +C C47 1 0.25634073 0.72687102 0.01468375 1 -0.028868 0 -0.067552 -0.02242 0 4.004024 0 +C C48 1 0.24182805 0.65348454 0.08115280 1 -0.030746 0 -0.086445 -0.228382 0 3.877984 0 +C C49 1 0.30905485 0.61028993 0.05656044 1 1.51597 0 0.218378 0.642836 0 4.174401 0 +C C50 1 0.84402731 0.14102832 0.98336422 1 1.524324 0 0.216499 0.639674 0 4.184396 0 +C C51 1 0.80034599 0.20490735 0.95753505 1 -0.018612 0 -0.085806 -0.225105 0 3.881607 0 +C C52 1 0.75328512 0.22364883 0.02472240 1 -0.042693 0 -0.069133 -0.026489 0 4.007481 0 +C C53 1 0.70594758 0.28326621 0.00178208 1 -0.042793 0 -0.068072 -0.025637 0 4.005867 0 +C C54 1 0.65862563 0.30107517 0.07002135 1 -0.038062 0 -0.086312 -0.226121 0 3.881983 0 +C C55 1 0.61312491 0.36396532 0.04691598 1 1.54924 0 0.215833 0.638678 0 4.183125 0 +C C56 1 0.14777200 0.12446694 0.00404698 1 1.515433 0 0.218647 0.642447 0 4.183867 0 +C C57 1 0.21937621 0.18162922 0.98689756 1 -0.028424 0 -0.086967 -0.227538 0 3.878046 0 +C C58 1 0.19260152 0.22305344 0.02624923 1 -0.028201 0 -0.067235 -0.022883 0 4.001341 0 +C C59 1 0.26174136 0.28030134 0.00722693 1 -0.039363 0 -0.066964 -0.02173 0 3.997659 0 +C C60 1 0.23469426 0.32141853 0.04704200 1 -0.042879 0 -0.086413 -0.228309 0 3.875649 0 +C C61 1 0.30590611 0.37820936 0.03099665 1 1.520292 0 0.218561 0.643292 0 4.179198 0 +C C62 1 0.08678265 0.11111752 0.74111162 1 1.562723 0 0.21672 0.641588 0 4.17876 0 +C C63 1 0.12555729 0.16437098 0.62927673 1 -0.127548 0 -0.085742 -0.227743 0 3.875323 0 +C C64 1 0.20954969 0.21891008 0.57246322 1 0.069871 0 -0.067804 -0.023102 0 4.00604 0 +C C65 1 0.24595542 0.27458381 0.46491311 1 -0.009916 0 -0.068795 -0.024742 0 4.007206 0 +C C66 1 0.32940677 0.32953081 0.40865366 1 -0.110651 0 -0.084757 -0.224254 0 3.875898 0 +C C67 1 0.36741533 0.38428208 0.29729953 1 1.559091 0 0.216098 0.638284 0 4.181225 0 +O O68 1 0.97586992 0.00056823 0.01862079 1 -1.204342 0 -0.574763 -1.033146 0 2.543801 0 +O O69 1 0.87061582 0.96361185 0.24774957 1 -1.144952 0 -0.319817 -0.550385 0 2.282077 0 +O O70 1 0.87060906 0.85697875 0.25043409 1 -1.165432 0 -0.319349 -0.555516 0 2.31126 0 +O O71 1 0.57972666 0.54271037 0.78926937 1 -1.14353 0 -0.320677 -0.552031 0 2.283336 0 +O O72 1 0.57796381 0.64775622 0.79061542 1 -1.162785 0 -0.318869 -0.554718 0 2.305489 0 +O O73 1 0.80262735 0.95073128 0.98416242 1 -1.163973 0 -0.323363 -0.552453 0 2.280973 0 +O O74 1 0.85431403 0.85052636 0.07188194 1 -1.172236 0 -0.318095 -0.556478 0 2.299743 0 +O O75 1 0.64792241 0.55045155 0.05687847 1 -1.157784 0 -0.323744 -0.551478 0 2.283125 0 +O O76 1 0.59417140 0.65021366 0.97177359 1 -1.173908 0 -0.3172 -0.555038 0 2.299793 0 +O O77 1 0.17196743 0.95695507 0.92410461 1 -1.170749 0 -0.321014 -0.551245 0 2.291004 0 +O O78 1 0.05654054 0.85328161 0.07314098 1 -1.171094 0 -0.319626 -0.555384 0 2.294252 0 +O O79 1 0.27781792 0.53987073 0.12226765 1 -1.153311 0 -0.320688 -0.550895 0 2.286814 0 +O O80 1 0.39063041 0.64524207 0.97381180 1 -1.171152 0 -0.319453 -0.555451 0 2.29722 0 +O O81 1 0.86702720 0.12169483 0.91967752 1 -1.151932 0 -0.321509 -0.551107 0 2.292175 0 +O O82 1 0.85446424 0.11012825 0.06500714 1 -1.173123 0 -0.318353 -0.55504 0 2.295793 0 +O O83 1 0.58985998 0.38168886 0.11230167 1 -1.164555 0 -0.320363 -0.549063 0 2.293671 0 +O O84 1 0.60130892 0.39550115 0.96605691 1 -1.175663 0 -0.31866 -0.554628 0 2.290541 0 +O O85 1 0.18447744 0.09480640 0.95404796 1 -1.153114 0 -0.321863 -0.550597 0 2.288133 0 +O O86 1 0.05705487 0.10970110 0.06534699 1 -1.164909 0 -0.318622 -0.556509 0 2.309394 0 +O O87 1 0.26868801 0.40716635 0.08188486 1 -1.156182 0 -0.322382 -0.551347 0 2.286448 0 +O O88 1 0.39680819 0.39333181 0.96983416 1 -1.163978 0 -0.3185 -0.55672 0 2.305419 0 +O O89 1 0.99984291 0.06901888 0.78905905 1 -1.163927 0 -0.326002 -0.556496 0 2.2681 0 +O O90 1 0.14108736 0.11171267 0.78189573 1 -1.170421 0 -0.320459 -0.556212 0 2.305049 0 +O O91 1 0.45333242 0.42755644 0.25019835 1 -1.166427 0 -0.325624 -0.555206 0 2.269586 0 +O O92 1 0.31341333 0.38404677 0.25604811 1 -1.173648 0 -0.320181 -0.554617 0 2.301679 0 +O O93 1 0.47597842 0.50092809 0.02017299 1 -1.222935 0 -0.574183 -1.033565 0 2.544737 0 diff --git a/qmof_database/relaxed_structures/qmof-45d40cb.cif b/qmof_database/relaxed_structures/qmof-45d40cb.cif new file mode 100644 index 0000000000000000000000000000000000000000..69848de08fca87f2320a8c6a3cd752606a90fb16 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-45d40cb.cif @@ -0,0 +1,143 @@ +# generated using pymatgen +data_Na3ErH10C14(NO4)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.74752890 +_cell_length_b 9.03974558 +_cell_length_c 14.92841616 +_cell_angle_alpha 100.11540939 +_cell_angle_beta 105.18494870 +_cell_angle_gamma 94.70601468 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Na3ErH10C14(NO4)4 +_chemical_formula_sum 'Na6 Er2 H20 C28 N8 O32' +_cell_volume 1111.31396887 +_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 0.73806516 0.39362381 0.24468760 1 0 0.911905 0 0.403072 0 0 0.877655 0 0.553957 0 0 0.886771 0 0.532104 0 0 0.717437 0.870787 0 0.569744 0 +Na Na1 1 0.26195432 0.60635275 0.75531567 1 0 0.91192 0 0.402977 0 0 0.877628 0 0.553937 0 0 0.886794 0 0.532001 0 0 0.717381 0.870759 0 0.569723 0 +Na Na2 1 0.61540605 0.03231162 0.16382135 1 0 0.920266 0 0.335536 0 0 0.881401 0 0.473155 0 0 0.891801 0 0.451587 0 0 0.669202 0.873544 0 0.488815 0 +Na Na3 1 0.38458987 0.96769092 0.83617863 1 0 0.92026 0 0.335526 0 0 0.881386 0 0.473153 0 0 0.891788 0 0.45158 0 0 0.669162 0.873529 0 0.488815 0 +Na Na4 1 0.93477895 0.11858289 0.35932763 1 0 0.899336 0 0.395556 0 0 0.857333 0 0.549307 0 0 0.868283 0 0.526253 0 0 0.693168 0.849222 0 0.565894 0 +Na Na5 1 0.06522187 0.88142080 0.64067326 1 0 0.899342 0 0.395645 0 0 0.857375 0 0.549376 0 0 0.868319 0 0.526325 0 0 0.693251 0.849264 0 0.565962 0 +Er Er6 1 0.23177477 0.88326459 0.23455838 1 0 2.195078 0 1.756315 0 0 2.024773 0 2.26709 0 0 2.076723 0 2.224716 0 0 1.55689 1.984842 0 2.301019 0 +Er Er7 1 0.76821197 0.11674024 0.76544168 1 0 2.19513 0 1.756314 0 0 2.024764 0 2.267216 0 0 2.076714 0 2.22484 0 0 1.557015 1.984833 0 2.301155 0 +H H8 1 0.42800500 0.18270410 0.05437971 1 0 0.414114 0 0.885223 0 0 0.385804 0 0.945538 0 0 0.395993 0 0.930401 0 0 0.291151 0.378526 0 0.956348 0 +H H9 1 0.57198710 0.81729744 0.94562493 1 0 0.414243 0 0.885054 0 0 0.385923 0 0.945384 0 0 0.396119 0 0.930236 0 0 0.291174 0.378647 0 0.956189 0 +H H10 1 0.46788046 0.33126610 0.13454839 1 0 0.418096 0 0.879438 0 0 0.390349 0 0.939662 0 0 0.400047 0 0.925001 0 0 0.292166 0.383417 0 0.950144 0 +H H11 1 0.53212416 0.66873863 0.86544919 1 0 0.418073 0 0.879476 0 0 0.390317 0 0.939726 0 0 0.400018 0 0.925061 0 0 0.292133 0.383395 0 0.950203 0 +H H12 1 0.73683017 0.87909865 0.32686408 1 0 0.432408 0 0.857937 0 0 0.407473 0 0.911851 0 0 0.416018 0 0.899188 0 0 0.306259 0.4014 0 0.920879 0 +H H13 1 0.26316860 0.12089947 0.67313995 1 0 0.432495 0 0.857837 0 0 0.407542 0 0.91179 0 0 0.416087 0 0.899126 0 0 0.306254 0.401468 0 0.920819 0 +H H14 1 0.84319395 0.81695547 0.26163235 1 0 0.430616 0 0.861325 0 0 0.404634 0 0.916506 0 0 0.413843 0 0.902883 0 0 0.305772 0.398135 0 0.926128 0 +H H15 1 0.15680563 0.18304829 0.73837169 1 0 0.430746 0 0.861157 0 0 0.404783 0 0.916297 0 0 0.41399 0 0.902677 0 0 0.305864 0.398286 0 0.925916 0 +H H16 1 0.05284772 0.35340839 0.54163414 1 0 0.425213 0 0.876785 0 0 0.399766 0 0.93068 0 0 0.409656 0 0.916239 0 0 0.2852 0.392783 0 0.940868 0 +H H17 1 0.94716724 0.64659542 0.45837305 1 0 0.425194 0 0.876815 0 0 0.399748 0 0.930706 0 0 0.409638 0 0.916264 0 0 0.285164 0.392765 0 0.940893 0 +H H18 1 0.14721880 0.21923480 0.51290273 1 0 0.400539 0 0.9087 0 0 0.37011 0 0.97382 0 0 0.380773 0 0.957965 0 0 0.280526 0.362557 0 0.985039 0 +H H19 1 0.85279380 0.78077550 0.48709265 1 0 0.400599 0 0.90862 0 0 0.370178 0 0.973726 0 0 0.380841 0 0.957872 0 0 0.280562 0.362625 0 0.984946 0 +H H20 1 0.06368627 0.47075421 0.38003350 1 0 0.438785 0 0.813786 0 0 0.417924 0 0.871797 0 0 0.42604 0 0.859956 0 0 0.326146 0.41211 0 0.879825 0 +H H21 1 0.93633203 0.52924721 0.61996864 1 0 0.438795 0 0.813853 0 0 0.417943 0 0.871775 0 0 0.426058 0 0.859936 0 0 0.326145 0.412128 0 0.879855 0 +H H22 1 0.01671598 0.59555200 0.31635928 1 0 0.431718 0 0.862717 0 0 0.396658 0 0.932557 0 0 0.407702 0 0.916292 0 0 0.298397 0.388831 0 0.944069 0 +H H23 1 0.98330993 0.40445281 0.68364374 1 0 0.431815 0 0.862592 0 0 0.396737 0 0.932465 0 0 0.407784 0 0.916197 0 0 0.298455 0.388905 0 0.943989 0 +H H24 1 0.62214502 0.54369479 0.43386168 1 0 0.097319 0 0.934148 0 0 0.100244 0 1.002373 0 0 0.104668 0 0.997791 0 0 0.128268 0.0969 0 1.006004 0 +H H25 1 0.37785548 0.45631315 0.56612818 1 0 0.097369 0 0.934075 0 0 0.100321 0 1.002273 0 0 0.104763 0 0.997696 0 0 0.128269 0.096974 0 1.005902 0 +H H26 1 0.25950023 0.47675640 0.04792332 1 0 0.122301 0 0.908363 0 0 0.127189 0 0.9681 0 0 0.132065 0 0.963552 0 0 0.135568 0.123534 0 0.971633 0 +H H27 1 0.74048070 0.52325881 0.95208419 1 0 0.122388 0 0.908549 0 0 0.127241 0 0.968309 0 0 0.132126 0 0.963768 0 0 0.135614 0.123585 0 0.971842 0 +C C28 1 0.44705856 0.67179404 0.36220649 1 0 0.064428 0 3.715635 0 0 0.069706 0 3.960108 0 0 0.069109 0 3.974581 0 0 0.125892 0.069469 0 3.950697 0 +C C29 1 0.55292112 0.32819502 0.63779561 1 0 0.064294 0 3.715677 0 0 0.069734 0 3.960026 0 0 0.06914 0 3.974497 0 0 0.125938 0.069494 0 3.95062 0 +C C30 1 0.54199179 0.62794081 0.44171543 1 0 0.113538 0 3.649795 0 0 0.075708 0 3.920218 0 0 0.081791 0 3.930938 0 0 0.076342 0.071602 0 3.913407 0 +C C31 1 0.45799762 0.37204928 0.55828365 1 0 0.113464 0 3.6499 0 0 0.075601 0 3.920225 0 0 0.081656 0 3.930969 0 0 0.07634 0.071503 0 3.913408 0 +C C32 1 0.44116122 0.79352546 0.53997578 1 0 0.081987 0 3.642184 0 0 0.081601 0 3.891972 0 0 0.084662 0 3.904477 0 0 0.14425 0.079175 0 3.884139 0 +C C33 1 0.55883947 0.20646921 0.46002622 1 0 0.082415 0 3.642015 0 0 0.081828 0 3.891948 0 0 0.084893 0 3.904454 0 0 0.144444 0.079392 0 3.884115 0 +C C34 1 0.34871297 0.84267225 0.46105108 1 0 0.05219 0 3.697833 0 0 0.048304 0 3.94628 0 0 0.046105 0 3.963262 0 0 0.123754 0.04916 0 3.935411 0 +C C35 1 0.65129820 0.15733838 0.53895683 1 0 0.051914 0 3.698241 0 0 0.048122 0 3.946625 0 0 0.045924 0 3.963604 0 0 0.12371 0.049006 0 3.935716 0 +C C36 1 0.43876201 0.60829942 0.25984548 1 0 0.667675 0 3.929424 0 0 0.616853 0 4.233631 0 0 0.650984 0 4.222572 0 0 0.226166 0.593794 0 4.240371 0 +C C37 1 0.56122913 0.39172020 0.74015873 1 0 0.66823 0 3.929206 0 0 0.617263 0 4.233586 0 0 0.651394 0 4.222516 0 0 0.226354 0.594205 0 4.240331 0 +C C38 1 0.43399738 0.85101193 0.63991331 1 0 0.713576 0 3.908664 0 0 0.663076 0 4.207774 0 0 0.698207 0 4.193979 0 0 0.237 0.638968 0 4.216481 0 +C C39 1 0.56600626 0.14898602 0.36008480 1 0 0.713523 0 3.908533 0 0 0.663177 0 4.20744 0 0 0.698294 0 4.193671 0 0 0.236976 0.639072 0 4.216155 0 +C C40 1 0.24121706 0.96583529 0.46207791 1 0 0.657527 0 3.912955 0 0 0.605733 0 4.218283 0 0 0.639102 0 4.209535 0 0 0.222743 0.583177 0 4.223608 0 +C C41 1 0.75878657 0.03418104 0.53793134 1 0 0.657554 0 3.912887 0 0 0.605818 0 4.21812 0 0 0.639183 0 4.209368 0 0 0.222717 0.583254 0 4.223452 0 +C C42 1 0.01024507 0.22571566 0.09140111 1 0 0.08931 0 3.640448 0 0 0.089032 0 3.889345 0 0 0.091666 0 3.902206 0 0 0.151193 0.086848 0 3.881447 0 +C C43 1 0.98975293 0.77428459 0.90859765 1 0 0.089174 0 3.640566 0 0 0.088938 0 3.889443 0 0 0.091555 0 3.902332 0 0 0.151102 0.086757 0 3.881547 0 +C C44 1 0.90350170 0.17425100 0.00047479 1 0 0.071846 0 3.664756 0 0 0.068234 0 3.90901 0 0 0.066273 0 3.925822 0 0 0.137062 0.069008 0 3.898157 0 +C C45 1 0.09648183 0.82575606 0.99952364 1 0 0.071843 0 3.664797 0 0 0.068194 0 3.909002 0 0 0.066237 0 3.925811 0 0 0.137047 0.068968 0 3.898147 0 +C C46 1 0.06177994 0.32747987 0.94159745 1 0 0.073728 0 3.729612 0 0 0.076775 0 3.978089 0 0 0.075339 0 3.995102 0 0 0.129483 0.077211 0 3.966766 0 +C C47 1 0.93821866 0.67250794 0.05840154 1 0 0.073724 0 3.729561 0 0 0.076842 0 3.977905 0 0 0.075409 0 3.994918 0 0 0.129542 0.077271 0 3.966587 0 +C C48 1 0.16012693 0.38646220 0.03377860 1 0 0.101041 0 3.612726 0 0 0.067486 0 3.87729 0 0 0.07217 0 3.889831 0 0 0.076668 0.064474 0 3.869092 0 +C C49 1 0.83987869 0.61351654 0.96621997 1 0 0.1009 0 3.613046 0 0 0.067321 0 3.877655 0 0 0.071991 0 3.890201 0 0 0.076509 0.064314 0 3.869452 0 +C C50 1 0.99407227 0.16271132 0.17596583 1 0 0.725595 0 3.90153 0 0 0.675988 0 4.19812 0 0 0.711579 0 4.182991 0 0 0.240651 0.651477 0 4.2079 0 +C C51 1 0.00590616 0.83731841 0.82403397 1 0 0.725792 0 3.900767 0 0 0.676076 0 4.197538 0 0 0.711678 0 4.182397 0 0 0.240672 0.651552 0 4.207342 0 +C C52 1 0.75200479 0.06235448 0.97326733 1 0 0.675293 0 3.894346 0 0 0.626048 0 4.193238 0 0 0.659554 0 4.184414 0 0 0.228942 0.603401 0 4.198492 0 +C C53 1 0.24799246 0.93764138 0.02673691 1 0 0.67527 0 3.894076 0 0 0.626195 0 4.192712 0 0 0.659707 0 4.18388 0 0 0.229023 0.603547 0 4.197967 0 +C C54 1 0.08742917 0.37154545 0.85365085 1 0 0.642617 0 3.911946 0 0 0.593346 0 4.209821 0 0 0.625565 0 4.201581 0 0 0.223159 0.5715 0 4.21482 0 +C C55 1 0.91255352 0.62843897 0.14634660 1 0 0.642752 0 3.911725 0 0 0.593576 0 4.209402 0 0 0.6258 0 4.201151 0 0 0.223332 0.571731 0 4.214409 0 +N N56 1 0.35417826 0.77934823 0.37413986 1 0 -0.387043 0 3.367165 0 0 -0.343788 0 3.623199 0 0 -0.351956 0 3.64143 0 0 -0.376188 -0.337598 0 3.610893 0 +N N57 1 0.64580692 0.22064656 0.62586569 1 0 -0.38708 0 3.367551 0 0 -0.343909 0 3.623564 0 0 -0.352074 0 3.641791 0 0 -0.37627 -0.337728 0 3.611258 0 +N N58 1 0.53869804 0.68807333 0.52959972 1 0 -0.24614 0 2.991885 0 0 -0.224001 0 3.261538 0 0 -0.230314 0 3.271546 0 0 -0.282507 -0.219705 0 3.255046 0 +N N59 1 0.46128735 0.31190550 0.47040097 1 0 -0.246297 0 2.992032 0 0 -0.224145 0 3.261783 0 0 -0.230456 0 3.271796 0 0 -0.282675 -0.21985 0 3.255294 0 +N N60 1 0.93435259 0.22540034 0.92744571 1 0 -0.371674 0 3.343112 0 0 -0.330599 0 3.602011 0 0 -0.339096 0 3.620854 0 0 -0.371934 -0.324204 0 3.58921 0 +N N61 1 0.06565792 0.77458741 0.07255184 1 0 -0.371594 0 3.342898 0 0 -0.330556 0 3.601766 0 0 -0.339055 0 3.620606 0 0 -0.371905 -0.324161 0 3.588966 0 +N N62 1 0.13537709 0.33379915 0.10785394 1 0 -0.239267 0 2.974554 0 0 -0.220277 0 3.243967 0 0 -0.225872 0 3.254573 0 0 -0.281736 -0.216654 0 3.237178 0 +N N63 1 0.86464084 0.66616467 0.89213713 1 0 -0.239134 0 2.974563 0 0 -0.220132 0 3.243956 0 0 -0.22572 0 3.25457 0 0 -0.281595 -0.216509 0 3.237159 0 +O O64 1 0.35453900 0.67531280 0.19941752 1 0 -0.718601 0 2.018889 0 0 -0.67594 0 2.277254 0 0 -0.701126 0 2.266269 0 0 -0.397261 -0.657912 0 2.284125 0 +O O65 1 0.64546702 0.32470216 0.80058261 1 0 -0.718898 0 2.018717 0 0 -0.676172 0 2.277122 0 0 -0.70137 0 2.266153 0 0 -0.397351 -0.658137 0 2.283984 0 +O O66 1 0.51176638 0.49819706 0.24287058 1 0 -0.646955 0 1.963728 0 0 -0.604016 0 2.197959 0 0 -0.626167 0 2.184704 0 0 -0.378166 -0.588594 0 2.206736 0 +O O67 1 0.48825806 0.50182245 0.75713229 1 0 -0.647024 0 1.964145 0 0 -0.60405 0 2.198478 0 0 -0.626205 0 2.185216 0 0 -0.378225 -0.588628 0 2.207266 0 +O O68 1 0.54110648 0.95703717 0.69207339 1 0 -0.74635 0 2.07289 0 0 -0.693874 0 2.337796 0 0 -0.721859 0 2.326525 0 0 -0.408597 -0.673269 0 2.344546 0 +O O69 1 0.45891037 0.04294489 0.30792329 1 0 -0.746298 0 2.072676 0 0 -0.693863 0 2.337496 0 0 -0.721845 0 2.326233 0 0 -0.408441 -0.673246 0 2.344217 0 +O O70 1 0.32247278 0.78847549 0.66467637 1 0 -0.715576 0 1.941648 0 0 -0.678905 0 2.186251 0 0 -0.701569 0 2.171743 0 0 -0.413166 -0.662523 0 2.195668 0 +O O71 1 0.67750654 0.21151654 0.33530854 1 0 -0.715665 0 1.94186 0 0 -0.679045 0 2.186406 0 0 -0.701689 0 2.171899 0 0 -0.413308 -0.662667 0 2.195828 0 +O O72 1 0.23461405 0.04184947 0.54028763 1 0 -0.650152 0 1.96796 0 0 -0.595875 0 2.191603 0 0 -0.62036 0 2.182266 0 0 -0.310193 -0.578943 0 2.197747 0 +O O73 1 0.76539395 0.95816331 0.45971596 1 0 -0.650079 0 1.967742 0 0 -0.595831 0 2.191313 0 0 -0.620332 0 2.18202 0 0 -0.310153 -0.578899 0 2.197463 0 +O O74 1 0.16468068 0.98456389 0.38023652 1 0 -0.746501 0 2.034717 0 0 -0.69789 0 2.29144 0 0 -0.720715 0 2.279029 0 0 -0.410404 -0.681763 0 2.299526 0 +O O75 1 0.83531790 0.01545016 0.61977171 1 0 -0.746516 0 2.034628 0 0 -0.697928 0 2.291317 0 0 -0.720753 0 2.27891 0 0 -0.410417 -0.681801 0 2.299411 0 +O O76 1 0.08160570 0.06178732 0.19734169 1 0 -0.751325 0 2.08605 0 0 -0.699464 0 2.352725 0 0 -0.727805 0 2.340935 0 0 -0.416049 -0.678599 0 2.359921 0 +O O77 1 0.91839129 0.93821921 0.80263674 1 0 -0.751335 0 2.086616 0 0 -0.6994 0 2.353301 0 0 -0.727728 0 2.341483 0 0 -0.416003 -0.678541 0 2.360515 0 +O O78 1 0.90111396 0.21497021 0.22091305 1 0 -0.736663 0 1.991345 0 0 -0.700682 0 2.242332 0 0 -0.723517 0 2.227443 0 0 -0.452735 -0.684191 0 2.252086 0 +O O79 1 0.09888010 0.78503436 0.77907745 1 0 -0.736841 0 1.989949 0 0 -0.700853 0 2.241056 0 0 -0.723717 0 2.226167 0 0 -0.452823 -0.684347 0 2.250813 0 +O O80 1 0.72245728 0.98690882 0.03154640 1 0 -0.64465 0 1.896402 0 0 -0.596075 0 2.113545 0 0 -0.619809 0 2.104266 0 0 -0.351497 -0.579556 0 2.119566 0 +O O81 1 0.27755209 0.01307888 0.96844895 1 0 -0.644669 0 1.896122 0 0 -0.596148 0 2.113195 0 0 -0.619873 0 2.103883 0 0 -0.351569 -0.579627 0 2.119217 0 +O O82 1 0.66512070 0.05284954 0.88841113 1 0 -0.764002 0 2.061112 0 0 -0.712136 0 2.313274 0 0 -0.736045 0 2.300323 0 0 -0.426645 -0.695076 0 2.321552 0 +O O83 1 0.33489242 0.94714844 0.11158850 1 0 -0.763967 0 2.061094 0 0 -0.71217 0 2.313174 0 0 -0.736083 0 2.30022 0 0 -0.426632 -0.695113 0 2.321451 0 +O O84 1 0.99233087 0.29051201 0.77358677 1 0 -0.779132 0 2.047422 0 0 -0.712945 0 2.287108 0 0 -0.740313 0 2.276216 0 0 -0.382945 -0.693352 0 2.293959 0 +O O85 1 0.00764283 0.70948497 0.22641446 1 0 -0.779247 0 2.047213 0 0 -0.713111 0 2.286853 0 0 -0.740477 0 2.275955 0 0 -0.382983 -0.69352 0 2.293707 0 +O O86 1 0.19343832 0.47593498 0.86094615 1 0 -0.589079 0 1.928456 0 0 -0.55348 0 2.151516 0 0 -0.573605 0 2.142078 0 0 -0.353773 -0.539651 0 2.157852 0 +O O87 1 0.80653378 0.52405852 0.13905181 1 0 -0.589084 0 1.928498 0 0 -0.553545 0 2.151501 0 0 -0.573657 0 2.142063 0 0 -0.353892 -0.539716 0 2.157843 0 +O O88 1 0.51571610 0.24895415 0.10415575 1 0 -0.897345 0 1.781066 0 0 -0.861176 0 1.937358 0 0 -0.87521 0 1.904704 0 0 -0.671668 -0.851091 0 1.960493 0 +O O89 1 0.48428067 0.75103831 0.89584809 1 0 -0.897461 0 1.780923 0 0 -0.861259 0 1.937178 0 0 -0.875308 0 1.904517 0 0 -0.671639 -0.851195 0 1.960284 0 +O O90 1 0.76599049 0.88817055 0.26883260 1 0 -0.893592 0 1.75726 0 0 -0.853277 0 1.912546 0 0 -0.867869 0 1.882145 0 0 -0.673354 -0.842911 0 1.933853 0 +O O91 1 0.23399549 0.11182071 0.73116737 1 0 -0.893782 0 1.757109 0 0 -0.8535 0 1.912439 0 0 -0.868077 0 1.881999 0 0 -0.673428 -0.843136 0 1.933747 0 +O O92 1 0.08383717 0.29589521 0.48750076 1 0 -0.895399 0 1.752762 0 0 -0.849873 0 1.906728 0 0 -0.866909 0 1.873953 0 0 -0.675172 -0.837624 0 1.929742 0 +O O93 1 0.91619986 0.70413792 0.51250477 1 0 -0.895444 0 1.75278 0 0 -0.849942 0 1.906727 0 0 -0.866972 0 1.873947 0 0 -0.675215 -0.837692 0 1.929745 0 +O O94 1 0.98541108 0.53879686 0.36157052 1 0 -0.848661 0 1.798387 0 0 -0.794938 0 1.959374 0 0 -0.812408 0 1.928515 0 0 -0.595531 -0.782648 0 1.980693 0 +O O95 1 0.01460784 0.46119994 0.63842792 1 0 -0.848741 0 1.798377 0 0 -0.795002 0 1.959342 0 0 -0.812477 0 1.928473 0 0 -0.595557 -0.782703 0 1.980705 0 diff --git a/qmof_database/relaxed_structures/qmof-46137d9.cif b/qmof_database/relaxed_structures/qmof-46137d9.cif new file mode 100644 index 0000000000000000000000000000000000000000..be0bd16a48da8a90a25e4e681f30e616d877d570 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-46137d9.cif @@ -0,0 +1,181 @@ +# generated using pymatgen +data_Cu2H10C14N4O7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.10436813 +_cell_length_b 15.50877463 +_cell_length_c 17.55109075 +_cell_angle_alpha 110.57249869 +_cell_angle_beta 100.08614769 +_cell_angle_gamma 90.37386174 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cu2H10C14N4O7 +_chemical_formula_sum 'Cu8 H40 C56 N16 O28' +_cell_volume 1777.61371077 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cu Cu0 1 0.00696553 0.41305752 0.51159843 1 1.135994 -0.047887 0.803628 0.96676 -0.073826 2.423042 -0.048 +Cu Cu1 1 0.82229944 0.40852915 0.32741875 1 1.174809 0.177968 0.800079 0.980382 0.246599 2.364175 0.176 +Cu Cu2 1 0.48734825 0.08609251 0.48899994 1 1.150642 0.144686 0.806309 0.977623 0.200313 2.417735 0.142 +Cu Cu3 1 0.50763983 0.09207774 0.67380098 1 1.159698 0.335609 0.786056 0.957964 0.46381 2.332167 0.333 +Cu Cu4 1 0.99297805 0.58692739 0.48841896 1 1.135551 0.048563 0.803556 0.966823 0.068379 2.42254 0.048 +Cu Cu5 1 0.17764752 0.59143377 0.67257653 1 1.174844 -0.17966 0.79995 0.980093 -0.270951 2.36402 -0.178 +Cu Cu6 1 0.51280613 0.91393115 0.51099761 1 1.150832 0.145045 0.806244 0.977481 0.200798 2.417548 0.143 +Cu Cu7 1 0.49245897 0.90794596 0.32619586 1 1.159842 0.335629 0.786014 0.957702 0.463816 2.331424 0.333 +H H8 1 0.28465095 0.48298183 0.80761746 1 0.208463 -0.0003 0.167388 0.150898 -0.000147 0.940145 0.0 +H H9 1 0.02996851 0.25072749 0.59911238 1 0.321758 -0.000478 0.156183 0.155594 -0.000231 1.007906 0.0 +H H10 1 0.08638317 0.23996467 0.73707397 1 0.479601 -5e-06 0.307757 0.288055 1e-05 0.973375 0.0 +H H11 1 0.31832325 0.26789630 0.76668342 1 0.457122 -6e-05 0.301488 0.282601 -4.3e-05 0.984004 0.0 +H H12 1 0.91847325 0.11310040 0.44534118 1 0.113962 -3.5e-05 0.107522 0.119942 -4.9e-05 1.006813 0.0 +H H13 1 0.96636269 0.15396284 0.21790642 1 0.082999 5.9e-05 0.107732 0.121415 3.9e-05 0.992049 0.0 +H H14 1 0.02137648 0.98611007 0.15345740 1 0.100051 -2e-06 0.105793 0.109993 -1e-06 0.98235 0.0 +H H15 1 0.33158965 0.31808114 0.13658485 1 0.097732 0.000187 0.102843 0.108596 0.000185 1.032877 0.0 +H H16 1 0.03309285 0.88606306 0.23675374 1 0.126341 -2e-05 0.104106 0.107668 -1.3e-05 1.0473 0.0 +H H17 1 0.47888699 0.01867198 0.19210422 1 0.207391 0.000555 0.167125 0.150025 0.000233 0.940162 0.0 +H H18 1 0.41974989 0.24981028 0.40295806 1 0.286321 0.000716 0.155958 0.155094 0.000452 1.004771 0.001 +H H19 1 0.34542796 0.26106820 0.26559828 1 0.476134 5e-06 0.30672 0.28663 2.7e-05 0.976468 0.0 +H H20 1 0.54904784 0.23479514 0.23372110 1 0.463478 4.8e-05 0.300957 0.281843 4.3e-05 0.987006 0.0 +H H21 1 0.48837079 0.38877488 0.55485378 1 0.119169 8.4e-05 0.107175 0.120847 5.5e-05 1.007417 0.0 +H H22 1 0.74316826 0.34407509 0.77929341 1 0.10155 6.4e-05 0.108264 0.122843 4.3e-05 0.990853 0.0 +H H23 1 0.86524561 0.51111795 0.84393414 1 0.094666 7.9e-05 0.106412 0.111752 4.1e-05 0.981578 0.0 +H H24 1 0.19979667 0.18476171 0.87159964 1 0.104967 0.000327 0.103438 0.110295 0.000312 1.02627 0.0 +H H25 1 0.80504985 0.61254098 0.76200823 1 0.092798 2.2e-05 0.104153 0.106189 1.7e-05 1.045175 0.0 +H H26 1 0.71544594 0.51699200 0.19238228 1 0.208773 0.000294 0.167349 0.150981 0.00013 0.940163 0.0 +H H27 1 0.97004765 0.74924280 0.40090586 1 0.321684 0.000332 0.156159 0.155464 0.000269 1.008139 0.0 +H H28 1 0.91361051 0.76006668 0.26302064 1 0.458674 -5.3e-05 0.307772 0.288052 -1.1e-05 0.973072 0.0 +H H29 1 0.68171472 0.73207326 0.23333923 1 0.456669 -1.5e-05 0.301457 0.282473 -6e-06 0.984085 0.0 +H H30 1 0.08159465 0.88688137 0.55470934 1 0.114449 -8.3e-05 0.107633 0.120213 -4.9e-05 1.00653 0.0 +H H31 1 0.03353274 0.84598605 0.78211760 1 0.082956 -5.5e-05 0.107787 0.121477 -4.6e-05 0.992348 0.0 +H H32 1 0.97870506 0.01385989 0.84659763 1 0.101366 -0.0 0.105814 0.110129 -6e-06 0.982085 0.0 +H H33 1 0.66828060 0.68193405 0.86337523 1 0.099911 -0.000195 0.102709 0.108584 -0.000202 1.032678 0.0 +H H34 1 0.96713984 0.11392509 0.76334898 1 0.1256 -1.9e-05 0.104057 0.107654 -1.3e-05 1.047347 0.0 +H H35 1 0.52122487 0.98135316 0.80788564 1 0.207352 0.000555 0.167136 0.14996 0.000233 0.940316 0.0 +H H36 1 0.58021368 0.75017408 0.59703860 1 0.286055 0.000783 0.15591 0.154983 0.000382 1.005139 0.001 +H H37 1 0.65430808 0.73888075 0.73434796 1 0.476121 3.7e-05 0.306681 0.286629 1.7e-05 0.976655 0.0 +H H38 1 0.45082508 0.76529432 0.76630503 1 0.462622 7.3e-05 0.30119 0.282022 4.3e-05 0.986568 0.0 +H H39 1 0.51165886 0.61122373 0.44508369 1 0.118709 8.9e-05 0.107054 0.120583 5e-05 1.007668 0.0 +H H40 1 0.25680707 0.65602277 0.22071066 1 0.10035 6.8e-05 0.108322 0.122861 4.3e-05 0.990901 0.0 +H H41 1 0.13474515 0.48899469 0.15603695 1 0.093373 6.8e-05 0.106459 0.11207 3e-05 0.981574 0.0 +H H42 1 0.80010584 0.81527902 0.12836664 1 0.106392 0.000334 0.103523 0.110358 0.000314 1.026139 0.0 +H H43 1 0.19483046 0.38751195 0.23790560 1 0.092606 -3.1e-05 0.104462 0.106438 -2.4e-05 1.045379 0.0 +H H44 1 0.78762395 0.25134577 0.99807894 1 0.112716 1e-05 0.103682 0.108044 -4e-06 1.036729 0.0 +H H45 1 0.09140247 0.25193645 0.00652996 1 0.091364 2.1e-05 0.102546 0.106655 8e-06 1.019773 0.0 +H H46 1 0.21230025 0.74861909 0.00193597 1 0.112028 -3e-06 0.103597 0.107847 -2e-06 1.036806 0.0 +H H47 1 0.90848400 0.74813210 0.99342329 1 0.092822 -2e-06 0.102617 0.106794 -3e-06 1.019788 0.0 +C C48 1 0.21697437 0.44115480 0.74499421 1 1.030984 0.001519 0.191606 0.091178 0.000959 3.830089 0.001 +C C49 1 0.08616256 0.32185659 0.63604336 1 0.92427 0.001311 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0.001 +C C78 1 0.05656196 0.85618489 0.66443264 1 -0.018305 -0.00263 -0.030863 -0.062795 -0.002155 3.999774 -0.002 +C C79 1 0.03435942 0.00821114 0.65556854 1 -0.075864 0.001434 -0.016205 -0.023634 0.000971 3.945642 0.001 +C C80 1 0.07566178 0.75502761 0.62766211 1 1.529112 -0.000529 0.230207 0.609623 -0.000853 4.115319 -0.001 +C C81 1 0.03292804 0.89227163 0.74754702 1 -0.079979 0.00204 -0.091711 -0.107414 0.001422 3.975341 0.001 +C C82 1 0.00230426 0.98526196 0.78300014 1 -0.076811 -0.000296 -0.096214 -0.089312 -0.000238 4.027275 0.0 +C C83 1 0.27703491 0.67218862 0.84557512 1 1.502313 0.000484 0.19803 0.546504 -0.000136 4.222692 0.001 +C C84 1 0.42474603 0.71142966 0.92394892 1 -0.030731 -0.002862 -0.027763 -0.050061 -0.002398 3.990398 -0.002 +C C85 1 0.62154219 0.71138914 0.92230492 1 -0.060887 -0.000424 -0.081341 -0.077095 -0.000386 3.950417 0.0 +C C86 1 0.99958311 0.04228402 0.73660332 1 -0.000133 0.002111 -0.080227 -0.090989 0.00151 3.968596 0.001 +C C87 1 0.53142253 0.93990214 0.74491166 1 1.008964 -0.002362 0.190419 0.090996 -0.001464 3.833665 -0.002 +C C88 1 0.55984903 0.82118416 0.63469372 1 0.967698 -0.000615 0.185441 0.090817 -0.000376 3.780743 -0.001 +C C89 1 0.42606666 0.42171360 0.38479628 1 1.600587 -0.002092 0.195856 0.58309 -0.001401 4.227638 -0.002 +C C90 1 0.42956455 0.58515433 0.38185977 1 -0.076224 0.001922 -0.082042 -0.115875 0.001406 3.920472 0.001 +C C91 1 0.38641233 0.64402142 0.33708417 1 -0.013186 0.005696 -0.030139 -0.062871 0.004258 4.000437 0.004 +C C92 1 0.36628695 0.49141592 0.34458281 1 0.023678 0.001361 -0.015822 -0.024348 0.000938 3.946955 0.001 +C C93 1 0.44461709 0.74482218 0.37338448 1 1.532298 9.1e-05 0.228706 0.606766 0.000955 4.124421 -0.001 +C C94 1 0.28504239 0.60913951 0.25466200 1 -0.077033 0.001577 -0.092508 -0.10739 0.001086 3.969196 0.001 +C C95 1 0.21758246 0.51662764 0.21907985 1 -0.081726 0.000174 -0.095052 -0.088699 0.0001 4.023056 0.0 +C C96 1 0.42981213 0.82516025 0.15420964 1 1.531232 -0.000804 0.19542 0.547342 -0.000122 4.23198 -0.002 +C C97 1 0.49929627 0.78597934 0.07363138 1 -0.004262 0.00504 -0.02738 -0.049153 0.003826 3.990534 0.004 +C C98 1 0.69568079 0.78602259 0.07105249 1 -0.08622 0.000388 -0.080772 -0.077449 0.000359 3.948125 0.0 +C C99 1 0.25491492 0.45879424 0.26462076 1 -0.040537 0.001255 -0.081618 -0.092284 0.000872 3.968078 0.001 +C C100 1 0.63534626 0.25132267 0.00006213 1 -0.041753 0.001018 -0.07794 -0.101678 0.000698 3.935326 0.001 +C C101 1 0.24373015 0.25147180 0.00443756 1 -0.030694 0.000133 -0.090702 -0.084628 1.4e-05 3.998511 0.0 +C C102 1 0.36456339 0.74865690 0.99993325 1 -0.041762 0.000195 -0.077835 -0.101331 0.000103 3.934981 0.0 +C C103 1 0.75616410 0.74856066 0.99552484 1 -0.009781 4e-05 -0.090629 -0.084447 8e-06 3.998204 0.0 +N N104 1 0.08361154 0.39584703 0.61519843 1 -0.723962 -0.001705 -0.267914 -0.183579 -0.001481 3.663878 -0.001 +N N105 1 0.16611161 0.46963966 0.68218777 1 -0.721874 -0.017762 -0.251969 -0.180381 -0.014296 3.644793 -0.016 +N N106 1 0.16896907 0.34890002 0.71773415 1 -0.930249 -0.000793 -0.131623 0.208781 -0.000729 3.778502 -0.001 +N N107 1 0.18679235 0.29525384 0.76771542 1 -0.698892 -0.000263 -0.492268 -0.518089 -0.000199 3.053013 0.0 +N N108 1 0.45497027 0.10430049 0.38533038 1 -0.724394 0.008193 -0.268561 -0.1829 0.005721 3.658937 0.006 +N N109 1 0.47468737 0.03085498 0.31752612 1 -0.721292 0.042624 -0.252657 -0.183618 0.031285 3.639009 0.038 +N N110 1 0.44711912 0.15238895 0.28325072 1 -0.908336 0.002694 -0.131665 0.209022 0.001991 3.782527 0.002 +N N111 1 0.41775642 0.20642284 0.23378242 1 -0.711551 0.000494 -0.493653 -0.519496 0.00031 3.063533 0.001 +N N112 1 0.91639021 0.60411505 0.38480974 1 -0.723477 0.001826 -0.268096 -0.183792 0.00133 3.664691 0.002 +N N113 1 0.83393349 0.53032521 0.31781215 1 -0.722475 0.017777 -0.251961 -0.180268 0.013086 3.645558 0.016 +N N114 1 0.83107517 0.65107786 0.28228455 1 -0.930872 0.000779 -0.13184 0.208792 0.000626 3.778448 0.001 +N N115 1 0.81327893 0.70474946 0.23232605 1 -0.676688 0.000601 -0.492219 -0.51798 0.000423 3.05207 0.001 +N N116 1 0.54512520 0.89570459 0.61465855 1 -0.725379 0.008205 -0.268535 -0.182684 0.005734 3.658808 0.006 +N N117 1 0.52545477 0.96915766 0.68246453 1 -0.720314 0.042525 -0.252853 -0.18414 0.031219 3.639035 0.038 +N N118 1 0.55287612 0.84762108 0.71673553 1 -0.909672 0.002703 -0.1318 0.209149 0.002009 3.782783 0.002 +N N119 1 0.58216190 0.79358176 0.76619964 1 -0.710176 0.00031 -0.493624 -0.519573 0.00015 3.063606 0.0 +O O120 1 0.84909157 0.28261545 0.32144275 1 -1.098712 0.021063 -0.302893 -0.524338 0.014645 2.424436 0.019 +O O121 1 0.98402701 0.28424063 0.45042825 1 -1.11184 -0.012276 -0.311853 -0.520686 -0.00936 2.380315 -0.011 +O O122 1 0.05000522 0.85592086 0.37298432 1 -1.165623 0.051904 -0.322225 -0.550169 0.034726 2.133062 0.044 +O O123 1 0.81164101 0.93458848 0.42881005 1 -1.15138 0.053365 -0.333652 -0.619343 0.035406 2.208264 0.046 +O O124 1 0.98260706 0.46108897 0.42844349 1 -0.772584 0.067761 -0.508183 -0.71975 0.04698 2.298681 0.058 +O O125 1 0.64869978 0.35927000 0.22210584 1 -1.082248 0.054037 -0.329464 -0.56012 0.036574 2.36149 0.048 +O O126 1 0.89721585 0.33028205 0.15361597 1 -1.158395 0.001398 -0.31364 -0.529939 0.000745 2.134014 0.001 +O O127 1 0.52963636 0.21783132 0.67846167 1 -1.101827 0.036593 -0.305457 -0.529402 0.025426 2.449147 0.033 +O O128 1 0.53641978 0.21555253 0.54804333 1 -1.083471 0.028147 -0.307633 -0.516593 0.019169 2.370748 0.025 +O O129 1 0.69450982 0.64430644 0.62609904 1 -1.171813 -0.031223 -0.327571 -0.566292 -0.022668 2.158118 -0.027 +O O130 1 0.40033394 0.56966157 0.57777169 1 -1.161111 -0.033934 -0.336964 -0.612066 -0.024549 2.214333 -0.029 +O O131 1 0.57531126 0.03910969 0.57099385 1 -0.771999 0.188242 -0.500815 -0.71117 0.129675 2.242798 0.163 +O O132 1 0.43157701 0.14061213 0.78043070 1 -1.096082 0.088055 -0.332242 -0.561756 0.059897 2.35786 0.078 +O O133 1 0.74378870 0.17494277 0.84311592 1 -1.162208 0.002014 -0.316166 -0.533668 0.001033 2.13557 0.002 +O O134 1 0.15093522 0.71735554 0.67857469 1 -1.099124 -0.021377 -0.30291 -0.52429 -0.016206 2.424364 -0.02 +O O135 1 0.01593981 0.71575385 0.54960252 1 -1.111542 0.012256 -0.311743 -0.520475 0.008557 2.38049 0.011 +O O136 1 0.95007326 0.14402842 0.62705834 1 -1.164528 0.051817 -0.321978 -0.549903 0.034663 2.132958 0.044 +O O137 1 0.18873584 0.06554436 0.57136894 1 -1.152618 0.053624 -0.333616 -0.619551 0.035589 2.208866 0.046 +O O138 1 0.01717785 0.53888224 0.57157181 1 -0.772333 -0.067772 -0.50785 -0.719397 -0.051713 2.2977 -0.058 +O O139 1 0.35122683 0.64071984 0.77790253 1 -1.08191 -0.053948 -0.329579 -0.560153 -0.039747 2.361188 -0.048 +O O140 1 0.10266247 0.66967062 0.84636955 1 -1.159419 -0.001073 -0.313782 -0.530219 -0.000643 2.133783 -0.001 +O O141 1 0.47066148 0.78219837 0.32154612 1 -1.102621 0.036558 -0.305864 -0.530027 0.0254 2.449721 0.033 +O O142 1 0.46368851 0.78447126 0.45194270 1 -1.083147 0.028176 -0.307525 -0.516471 0.01919 2.370231 0.025 +O O143 1 0.30517351 0.35565965 0.37378522 1 -1.171179 0.034911 -0.327303 -0.566112 0.023308 2.157427 0.03 +O O144 1 0.59942018 0.43019720 0.42210349 1 -1.161829 0.0353 -0.337058 -0.612147 0.023419 2.214098 0.03 +O O145 1 0.42480051 0.96092501 0.42901354 1 -0.772983 0.187788 -0.501021 -0.711412 0.129371 2.242911 0.163 +O O146 1 0.56842444 0.85940425 0.21954101 1 -1.096816 0.087991 -0.332319 -0.561682 0.059859 2.357142 0.078 +O O147 1 0.25618358 0.82500744 0.15690718 1 -1.163154 0.001968 -0.316442 -0.533972 0.001008 2.135326 0.002 diff --git a/qmof_database/relaxed_structures/qmof-497c336.cif b/qmof_database/relaxed_structures/qmof-497c336.cif new file mode 100644 index 0000000000000000000000000000000000000000..6bada67a8474423f8c5b4a22707ca90b4df63170 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-497c336.cif @@ -0,0 +1,151 @@ +# generated using pymatgen +data_CuH13C9SIN +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.67176755 +_cell_length_b 9.90367081 +_cell_length_c 17.06449543 +_cell_angle_alpha 89.99943757 +_cell_angle_beta 90.00011151 +_cell_angle_gamma 116.12078352 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH13C9SIN +_chemical_formula_sum 'Cu4 H52 C36 S4 I4 N4' +_cell_volume 1467.60086555 +_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 0.40959593 0.52600098 0.89607912 1 0 0.212398 0 2.300158 0 0 0.141606 0 2.771941 0 0 0.144674 0 2.726408 0 0 0.294441 0.142858 0 2.799835 0 +Cu Cu1 1 0.59040402 0.47399897 0.39607748 1 0 0.212414 0 2.300141 0 0 0.141607 0 2.771924 0 0 0.144672 0 2.7264 0 0 0.294446 0.142856 0 2.799826 0 +Cu Cu2 1 0.54585806 0.42717133 0.79797637 1 0 0.212457 0 2.306536 0 0 0.143995 0 2.773742 0 0 0.146345 0 2.729182 0 0 0.297112 0.145821 0 2.800772 0 +Cu Cu3 1 0.45413678 0.57283175 0.29797753 1 0 0.212455 0 2.306472 0 0 0.144006 0 2.773683 0 0 0.146333 0 2.729178 0 0 0.297089 0.145835 0 2.800706 0 +H H4 1 0.37764918 0.97393788 0.91266078 1 0 0.113605 0 0.975348 0 0 0.13522 0 1.036084 0 0 0.136757 0 1.036976 0 0 0.079991 0.134031 0 1.035545 0 +H H5 1 0.62235583 0.02606390 0.41266468 1 0 0.113581 0 0.975335 0 0 0.135214 0 1.036041 0 0 0.136747 0 1.036937 0 0 0.079964 0.134022 0 1.035499 0 +H H6 1 0.45980006 0.84349272 0.91224338 1 0 0.102499 0 0.99387 0 0 0.117596 0 1.066271 0 0 0.120053 0 1.065271 0 0 0.073056 0.115722 0 1.067061 0 +H H7 1 0.54020284 0.15650458 0.41224644 1 0 0.102538 0 0.993904 0 0 0.1176 0 1.06633 0 0 0.120059 0 1.06533 0 0 0.07306 0.115727 0 1.067119 0 +H H8 1 0.34827546 0.85299465 0.99363392 1 0 0.09793 0 0.944591 0 0 0.119802 0 1.002532 0 0 0.120668 0 1.00304 0 0 0.081174 0.11924 0 1.002129 0 +H H9 1 0.65172289 0.14699893 0.49363774 1 0 0.097902 0 0.944596 0 0 0.119777 0 1.002535 0 0 0.120646 0 1.003042 0 0 0.081151 0.119211 0 1.002136 0 +H H10 1 0.08766048 0.87836126 0.89726753 1 0 0.118128 0 0.947614 0 0 0.140872 0 1.004116 0 0 0.142928 0 1.003808 0 0 0.083919 0.139312 0 1.004406 0 +H H11 1 0.91234464 0.12164308 0.39727531 1 0 0.118138 0 0.947608 0 0 0.140884 0 1.004102 0 0 0.142938 0 1.003798 0 0 0.083938 0.139322 0 1.004393 0 +H H12 1 0.05667149 0.75908573 0.97891399 1 0 0.093287 0 0.963994 0 0 0.114595 0 1.024915 0 0 0.11556 0 1.025251 0 0 0.07934 0.113944 0 1.024658 0 +H H13 1 0.94332803 0.24091264 0.47892345 1 0 0.093172 0 0.964059 0 0 0.11454 0 1.024924 0 0 0.115506 0 1.025263 0 0 0.079325 0.113887 0 1.02467 0 +H H14 1 0.96618912 0.68246694 0.88760056 1 0 0.100807 0 0.989255 0 0 0.114365 0 1.064932 0 0 0.115195 0 1.066755 0 0 0.075169 0.11369 0 1.063731 0 +H H15 1 0.03381503 0.31753762 0.38760975 1 0 0.10083 0 0.989319 0 0 0.114376 0 1.065005 0 0 0.115204 0 1.06683 0 0 0.075173 0.113702 0 1.063805 0 +H H16 1 0.24310545 0.86599866 0.78053464 1 0 0.11839 0 0.933342 0 0 0.142488 0 0.984886 0 0 0.144201 0 0.98483 0 0 0.092786 0.141203 0 0.985006 0 +H H17 1 0.75690634 0.13400321 0.28054393 1 0 0.118453 0 0.933419 0 0 0.1425 0 0.985012 0 0 0.144213 0 0.984958 0 0 0.092746 0.141209 0 0.985136 0 +H H18 1 0.12355296 0.66909107 0.77251205 1 0 0.094775 0 0.966047 0 0 0.111657 0 1.034083 0 0 0.112749 0 1.034396 0 0 0.078577 0.110907 0 1.033831 0 +H H19 1 0.87645837 0.33091210 0.27251741 1 0 0.094811 0 0.96612 0 0 0.111694 0 1.034129 0 0 0.112786 0 1.034445 0 0 0.078584 0.110947 0 1.033876 0 +H H20 1 0.32808177 0.73825801 0.78012309 1 0 0.104318 0 0.976349 0 0 0.120698 0 1.044084 0 0 0.1226 0 1.043874 0 0 0.078167 0.119224 0 1.044342 0 +H H21 1 0.67192688 0.26173939 0.28012627 1 0 0.104265 0 0.976387 0 0 0.120704 0 1.044047 0 0 0.122595 0 1.043849 0 0 0.078159 0.11923 0 1.044303 0 +H H22 1 0.14996138 0.63012477 0.03821974 1 0 0.101257 0 0.959665 0 0 0.118482 0 1.021351 0 0 0.119878 0 1.021307 0 0 0.106389 0.117391 0 1.021502 0 +H H23 1 0.85003143 0.36986511 0.53822101 1 0 0.101188 0 0.959683 0 0 0.118389 0 1.021392 0 0 0.119782 0 1.021354 0 0 0.106364 0.1173 0 1.021543 0 +H H24 1 0.09046859 0.43487517 0.03346771 1 0 0.111301 0 0.911577 0 0 0.133382 0 0.960405 0 0 0.134944 0 0.959903 0 0 0.110914 0.132066 0 0.961015 0 +H H25 1 0.90953352 0.56511913 0.53347026 1 0 0.111273 0 0.911471 0 0 0.133318 0 0.960353 0 0 0.134884 0 0.959844 0 0 0.110882 0.132005 0 0.960965 0 +H H26 1 0.66134562 0.50558132 0.94784352 1 0 0.09282 0 1.003914 0 0 0.091525 0 1.089808 0 0 0.098394 0 1.082089 0 0 0.085751 0.086215 0 1.095735 0 +H H27 1 0.33865807 0.49441299 0.44783972 1 0 0.09283 0 1.00392 0 0 0.09156 0 1.08981 0 0 0.098432 0 1.082089 0 0 0.085771 0.086249 0 1.095738 0 +H H28 1 0.87841476 0.48931037 0.01786834 1 0 0.085733 0 0.97131 0 0 0.095064 0 1.036413 0 0 0.097683 0 1.035357 0 0 0.098572 0.093071 0 1.037402 0 +H H29 1 0.12158293 0.51069002 0.51785921 1 0 0.085829 0 0.971136 0 0 0.095007 0 1.036406 0 0 0.097625 0 1.035352 0 0 0.098571 0.093017 0 1.037389 0 +H H30 1 0.90530101 0.52748655 0.16352858 1 0 0.082825 0 0.973297 0 0 0.092991 0 1.037335 0 0 0.095417 0 1.036538 0 0 0.097532 0.091125 0 1.03819 0 +H H31 1 0.09469138 0.47251460 0.66352256 1 0 0.082826 0 0.973069 0 0 0.093025 0 1.037115 0 0 0.095453 0 1.036315 0 0 0.097537 0.091152 0 1.037977 0 +H H32 1 0.71243112 0.57763575 0.23838082 1 0 0.097599 0 0.996053 0 0 0.098459 0 1.077963 0 0 0.104902 0 1.070763 0 0 0.088143 0.09342 0 1.083495 0 +H H33 1 0.28756290 0.42236165 0.73837530 1 0 0.097605 0 0.996073 0 0 0.098458 0 1.078009 0 0 0.104871 0 1.070848 0 0 0.088143 0.093432 0 1.083517 0 +H H34 1 0.10646790 0.45983022 0.17542027 1 0 0.108212 0 0.919325 0 0 0.129224 0 0.971419 0 0 0.130823 0 0.970676 0 0 0.108782 0.127942 0 0.972087 0 +H H35 1 0.89352912 0.54017628 0.67542413 1 0 0.108213 0 0.919393 0 0 0.129189 0 0.971516 0 0 0.13075 0 0.97082 0 0 0.1088 0.127908 0 0.972184 0 +H H36 1 0.17123167 0.65494756 0.16384367 1 0 0.100256 0 0.960811 0 0 0.118529 0 1.021808 0 0 0.120035 0 1.021295 0 0 0.10662 0.117371 0 1.022239 0 +H H37 1 0.82877514 0.34506006 0.66384623 1 0 0.100179 0 0.960817 0 0 0.118398 0 1.021886 0 0 0.119908 0 1.02136 0 0 0.10657 0.117242 0 1.022317 0 +H H38 1 0.29493732 0.92201158 0.41171083 1 0 0.118807 0 0.937063 0 0 0.142892 0 0.98904 0 0 0.144585 0 0.989017 0 0 0.092537 0.141637 0 0.989113 0 +H H39 1 0.70505786 0.07798249 0.91171303 1 0 0.118798 0 0.937128 0 0 0.142915 0 0.989073 0 0 0.144608 0 0.989047 0 0 0.09255 0.14164 0 0.989168 0 +H H40 1 0.37901318 0.79371139 0.41433775 1 0 0.104385 0 0.975293 0 0 0.121875 0 1.041146 0 0 0.123637 0 1.041065 0 0 0.07917 0.120526 0 1.041274 0 +H H41 1 0.62098402 0.20628258 0.91434146 1 0 0.104408 0 0.975293 0 0 0.121897 0 1.041162 0 0 0.123662 0 1.041083 0 0 0.079178 0.120548 0 1.041288 0 +H H42 1 0.17563714 0.72683499 0.42664467 1 0 0.097234 0 0.960058 0 0 0.114514 0 1.026601 0 0 0.115729 0 1.026742 0 0 0.080217 0.113691 0 1.026469 0 +H H43 1 0.82436049 0.27315760 0.92664822 1 0 0.097294 0 0.960034 0 0 0.114601 0 1.026561 0 0 0.115818 0 1.026701 0 0 0.080267 0.113776 0 1.026427 0 +H H44 1 0.12520783 0.91807551 0.29763764 1 0 0.117908 0 0.94655 0 0 0.140715 0 1.002967 0 0 0.142818 0 1.002685 0 0 0.084943 0.139109 0 1.003247 0 +H H45 1 0.87479106 0.08192520 0.79763942 1 0 0.117927 0 0.946475 0 0 0.14073 0 1.002902 0 0 0.142835 0 1.002616 0 0 0.084945 0.139124 0 1.003182 0 +H H46 1 0.00697385 0.72329644 0.31388356 1 0 0.100313 0 0.991086 0 0 0.114539 0 1.065078 0 0 0.115489 0 1.066708 0 0 0.074612 0.113781 0 1.064005 0 +H H47 1 0.99302553 0.27670736 0.81388318 1 0 0.100319 0 0.991079 0 0 0.114559 0 1.065053 0 0 0.11551 0 1.066681 0 0 0.074618 0.113798 0 1.063983 0 +H H48 1 0.08756095 0.79013643 0.21943175 1 0 0.093683 0 0.960676 0 0 0.114578 0 1.021966 0 0 0.11555 0 1.022258 0 0 0.079704 0.113924 0 1.021732 0 +H H49 1 0.91243119 0.20986593 0.71943166 1 0 0.093608 0 0.960731 0 0 0.114509 0 1.022008 0 0 0.115481 0 1.022299 0 0 0.079691 0.113854 0 1.021775 0 +H H50 1 0.41488692 0.01420128 0.27460895 1 0 0.114198 0 0.972281 0 0 0.135792 0 1.032593 0 0 0.137479 0 1.033253 0 0 0.079904 0.134495 0 1.032208 0 +H H51 1 0.58511156 0.98579874 0.77461283 1 0 0.114168 0 0.972272 0 0 0.135744 0 1.032616 0 0 0.137431 0 1.033274 0 0 0.079888 0.134461 0 1.032216 0 +H H52 1 0.37834250 0.88265436 0.19783007 1 0 0.098402 0 0.944874 0 0 0.120302 0 1.002453 0 0 0.121167 0 1.003025 0 0 0.08147 0.119745 0 1.002006 0 +H H53 1 0.62165486 0.11734829 0.69783488 1 0 0.098376 0 0.944811 0 0 0.120269 0 1.002397 0 0 0.121134 0 1.002967 0 0 0.08145 0.119711 0 1.001953 0 +H H54 1 0.49822107 0.88478841 0.27777741 1 0 0.102115 0 0.990073 0 0 0.117101 0 1.062936 0 0 0.119757 0 1.061516 0 0 0.073366 0.115103 0 1.063983 0 +H H55 1 0.50177584 0.11521045 0.77778269 1 0 0.102118 0 0.990187 0 0 0.117089 0 1.063066 0 0 0.119745 0 1.061645 0 0 0.07334 0.11509 0 1.064118 0 +C C56 1 0.35891446 0.85992034 0.92941812 1 0 -0.354495 0 3.669844 0 0 -0.429415 0 3.897788 0 0 -0.433987 0 3.909188 0 0 -0.254141 -0.425961 0 3.889936 0 +C C57 1 0.64108683 0.14007780 0.42942197 1 0 -0.354556 0 3.669889 0 0 -0.429414 0 3.897836 0 0 -0.433994 0 3.909241 0 0 -0.254094 -0.425958 0 3.88999 0 +C C58 1 0.07210391 0.76566869 0.91499530 1 0 -0.358947 0 3.686102 0 0 -0.43622 0 3.916753 0 0 -0.44074 0 3.928665 0 0 -0.251779 -0.432764 0 3.908389 0 +C C59 1 0.92789957 0.23433422 0.41500420 1 0 -0.358885 0 3.685963 0 0 -0.436173 0 3.916662 0 0 -0.440679 0 3.928543 0 0 -0.251766 -0.432717 0 3.9083 0 +C C60 1 0.22845915 0.75465097 0.79999114 1 0 -0.345932 0 3.653111 0 0 -0.416424 0 3.877784 0 0 -0.420436 0 3.888087 0 0 -0.246329 -0.413386 0 3.87071 0 +C C61 1 0.77155152 0.24535056 0.29999394 1 0 -0.346016 0 3.6532 0 0 -0.416506 0 3.877902 0 0 -0.420495 0 3.888186 0 0 -0.246278 -0.41346 0 3.870821 0 +C C62 1 0.21345554 0.74597128 0.88948457 1 0 0.240215 0 3.54316 0 0 0.278494 0 3.780144 0 0 0.281036 0 3.800236 0 0 0.00021 0.276649 0 3.766452 0 +C C63 1 0.78654437 0.25402424 0.38948676 1 0 0.240431 0 3.542602 0 0 0.278568 0 3.779814 0 0 0.281113 0 3.799905 0 0 0.000214 0.276723 0 3.766119 0 +C C64 1 0.18427344 0.54461985 0.01690791 1 0 -0.216884 0 3.672772 0 0 -0.260916 0 3.933626 0 0 -0.26307 0 3.943993 0 0 -0.144876 -0.259207 0 3.926658 0 +C C65 1 0.81572569 0.45537484 0.51690748 1 0 -0.216771 0 3.672657 0 0 -0.260698 0 3.933432 0 0 -0.262854 0 3.943805 0 0 -0.144782 -0.258994 0 3.926472 0 +C C66 1 0.32945072 0.55931714 0.05701579 1 0 0.19171 0 3.650976 0 0 0.187261 0 3.903738 0 0 0.195033 0 3.916702 0 0 0.123838 0.181407 0 3.896108 0 +C C67 1 0.67054620 0.44067911 0.55701294 1 0 0.191862 0 3.650988 0 0 0.187347 0 3.903845 0 0 0.195118 0 3.916809 0 0 0.12388 0.181494 0 3.896219 0 +C C68 1 0.56310174 0.54705583 0.05313714 1 0 0.167934 0 3.746467 0 0 0.166945 0 3.980362 0 0 0.169502 0 4.001662 0 0 0.110635 0.164958 0 3.966885 0 +C C69 1 0.43689989 0.45294607 0.55313689 1 0 0.167854 0 3.746536 0 0 0.166974 0 3.980295 0 0 0.169527 0 4.001591 0 0 0.110583 0.164988 0 3.96682 0 +C C70 1 0.67477456 0.52109976 0.01113662 1 0 -0.113659 0 3.707513 0 0 -0.131788 0 3.951682 0 0 -0.135221 0 3.970246 0 0 -0.085454 -0.129796 0 3.940242 0 +C C71 1 0.32524100 0.47889692 0.51113727 1 0 -0.113702 0 3.707645 0 0 -0.13192 0 3.951801 0 0 -0.135358 0 3.970374 0 0 -0.085456 -0.129927 0 3.940364 0 +C C72 1 0.79505506 0.51289903 0.05074702 1 0 -0.052463 0 3.757262 0 0 -0.066189 0 4.002669 0 0 -0.067559 0 4.024104 0 0 -0.084943 -0.065576 0 3.988926 0 +C C73 1 0.20494507 0.48710409 0.55073987 1 0 -0.052541 0 3.756911 0 0 -0.066132 0 4.00239 0 0 -0.067501 0 4.023827 0 0 -0.084942 -0.065517 0 3.988639 0 +C C74 1 0.81012216 0.53445925 0.13271599 1 0 -0.055619 0 3.760303 0 0 -0.069779 0 4.007145 0 0 -0.07125 0 4.028562 0 0 -0.087866 -0.069129 0 3.993421 0 +C C75 1 0.18988682 0.46554664 0.63271305 1 0 -0.055439 0 3.760269 0 0 -0.069604 0 4.007042 0 0 -0.071073 0 4.028455 0 0 -0.087756 -0.068946 0 3.993314 0 +C C76 1 0.70368170 0.56202218 0.17500131 1 0 -0.116865 0 3.711668 0 0 -0.136361 0 3.957662 0 0 -0.139317 0 3.975882 0 0 -0.085946 -0.134607 0 3.946565 0 +C C77 1 0.29631120 0.43798215 0.67499513 1 0 -0.11699 0 3.711894 0 0 -0.136517 0 3.957962 0 0 -0.139459 0 3.976188 0 0 -0.086016 -0.134764 0 3.946863 0 +C C78 1 0.57667859 0.56588312 0.13610351 1 0 0.16708 0 3.747453 0 0 0.166051 0 3.982511 0 0 0.16839 0 4.003799 0 0 0.10964 0.164162 0 3.969077 0 +C C79 1 0.42332110 0.43411838 0.63610218 1 0 0.167096 0 3.747488 0 0 0.166031 0 3.982532 0 0 0.16839 0 4.003806 0 0 0.109637 0.164139 0 3.969103 0 +C C80 1 0.34076620 0.57354714 0.14027693 1 0 0.190367 0 3.652386 0 0 0.185546 0 3.906798 0 0 0.193038 0 3.919722 0 0 0.123795 0.179886 0 3.899206 0 +C C81 1 0.65922885 0.42645326 0.64027708 1 0 0.190176 0 3.652189 0 0 0.185294 0 3.906678 0 0 0.192796 0 3.919596 0 0 0.123766 0.179639 0 3.899087 0 +C C82 1 0.20534056 0.56973584 0.18593834 1 0 -0.215466 0 3.673826 0 0 -0.261431 0 3.936759 0 0 -0.263216 0 3.946588 0 0 -0.145363 -0.259949 0 3.930102 0 +C C83 1 0.79466050 0.43027036 0.68594272 1 0 -0.215259 0 3.673866 0 0 -0.261133 0 3.936816 0 0 -0.262885 0 3.946639 0 0 -0.145289 -0.259662 0 3.93017 0 +C C84 1 0.25428374 0.78892021 0.30661989 1 0 0.240233 0 3.542348 0 0 0.277107 0 3.782255 0 0 0.279585 0 3.802375 0 0 0.000683 0.275291 0 3.768553 0 +C C85 1 0.74571310 0.21108265 0.80662078 1 0 0.240095 0 3.542487 0 0 0.277042 0 3.782281 0 0 0.279502 0 3.802461 0 0 0.000656 0.275231 0 3.768544 0 +C C86 1 0.27784200 0.80833958 0.39545224 1 0 -0.346197 0 3.652215 0 0 -0.416758 0 3.875928 0 0 -0.420788 0 3.886447 0 0 -0.245635 -0.413752 0 3.868688 0 +C C87 1 0.72215583 0.19165588 0.89545557 1 0 -0.346259 0 3.65227 0 0 -0.416883 0 3.875909 0 0 -0.420917 0 3.886429 0 0 -0.245721 -0.413851 0 3.868663 0 +C C88 1 0.10942565 0.80398110 0.28284526 1 0 -0.357558 0 3.683744 0 0 -0.433796 0 3.914196 0 0 -0.438289 0 3.926003 0 0 -0.251328 -0.430386 0 3.905978 0 +C C89 1 0.89057078 0.19602109 0.78284757 1 0 -0.357481 0 3.683715 0 0 -0.433738 0 3.914132 0 0 -0.438229 0 3.925936 0 0 -0.251294 -0.430328 0 3.905918 0 +C C90 1 0.39521120 0.89833369 0.26153540 1 0 -0.353293 0 3.669732 0 0 -0.428198 0 3.898163 0 0 -0.432659 0 3.909092 0 0 -0.253105 -0.424811 0 3.890626 0 +C C91 1 0.60478323 0.10166440 0.76153911 1 0 -0.353162 0 3.669794 0 0 -0.428055 0 3.898161 0 0 -0.432515 0 3.909097 0 0 -0.253035 -0.424678 0 3.890611 0 +S S92 1 0.18486211 0.55000567 0.91058390 1 0 0.000639 0 2.599647 0 0 0.013627 0 3.005057 0 0 0.014664 0 2.992692 0 0 -0.026254 0.012327 0 3.013327 0 +S S93 1 0.81513674 0.44999402 0.41058674 1 0 0.000516 0 2.599553 0 0 0.013556 0 3.004939 0 0 0.014586 0 2.992577 0 0 -0.026304 0.01226 0 3.01322 0 +S S94 1 0.22544491 0.59136796 0.29143980 1 0 0.003344 0 2.605566 0 0 0.017737 0 3.010828 0 0 0.01842 0 2.999273 0 0 -0.02512 0.016692 0 3.018494 0 +S S95 1 0.77455144 0.40863180 0.79144076 1 0 0.003306 0 2.60584 0 0 0.017674 0 3.011044 0 0 0.018368 0 2.999469 0 0 -0.025152 0.016633 0 3.018701 0 +I I96 1 0.30942418 0.23328319 0.87258903 1 0 -0.430527 0 1.388364 0 0 -0.385573 0 1.735413 0 0 -0.403418 0 1.706263 0 0 -0.227256 -0.372378 0 1.753512 0 +I I97 1 0.69057631 0.76671151 0.37258230 1 0 -0.430522 0 1.388426 0 0 -0.385579 0 1.735492 0 0 -0.403427 0 1.706354 0 0 -0.227259 -0.372379 0 1.753582 0 +I I98 1 0.64391354 0.72118677 0.81929236 1 0 -0.432855 0 1.368914 0 0 -0.387784 0 1.712475 0 0 -0.406332 0 1.684632 0 0 -0.230221 -0.374211 0 1.729795 0 +I I99 1 0.35608578 0.27881465 0.31929216 1 0 -0.432867 0 1.368899 0 0 -0.387793 0 1.712449 0 0 -0.406336 0 1.684607 0 0 -0.230224 -0.374217 0 1.729765 0 +N N100 1 0.43919564 0.54829511 0.01458861 1 0 -0.272764 0 3.287015 0 0 -0.216715 0 3.561954 0 0 -0.221062 0 3.566711 0 0 -0.332493 -0.215135 0 3.559527 0 +N N101 1 0.56081028 0.45170743 0.51458967 1 0 -0.272804 0 3.287122 0 0 -0.216718 0 3.561998 0 0 -0.221062 0 3.566754 0 0 -0.332556 -0.215137 0 3.559575 0 +N N102 1 0.46326631 0.58011227 0.17851837 1 0 -0.273625 0 3.287488 0 0 -0.21827 0 3.563318 0 0 -0.222318 0 3.568031 0 0 -0.333027 -0.216892 0 3.560943 0 +N N103 1 0.53672342 0.41988752 0.67851725 1 0 -0.273612 0 3.287542 0 0 -0.218193 0 3.563359 0 0 -0.222272 0 3.568095 0 0 -0.333034 -0.216818 0 3.560987 0 diff --git a/qmof_database/relaxed_structures/qmof-4cdc080.cif b/qmof_database/relaxed_structures/qmof-4cdc080.cif new file mode 100644 index 0000000000000000000000000000000000000000..c4e6dfff706a366aa62c94c0836b6f0df8cf15eb --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-4cdc080.cif @@ -0,0 +1,111 @@ +# generated using pymatgen +data_MnH8(C5N7)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.17395777 +_cell_length_b 8.26673326 +_cell_length_c 11.88501571 +_cell_angle_alpha 82.97136117 +_cell_angle_beta 69.90350786 +_cell_angle_gamma 81.47828659 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural MnH8(C5N7)2 +_chemical_formula_sum 'Mn2 H16 C20 N28' +_cell_volume 743.66039338 +_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_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_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 0.02960375 0.28896524 0.47953330 1 0.651951 1.369268 2.886558 1.259 1.368838 1.108013 0.577 1.18649 3.433824 1.099 0.619253 1.139415 3.37659 1.039 0.686838 0.539783 1.147103 3.474671 1.072 +Mn Mn1 1 0.97164875 0.68994766 0.51787215 1 0.943755 -4.84604 2.163382 -4.567 1.487031 -4.447901 0.798205 -4.67309 2.690224 -4.388 0.847543 -4.758062 2.633365 -4.496 0.66844 0.759545 -4.54976 2.735233 -4.254 +H H2 1 0.40612910 0.28598491 0.45418134 1 0.076696 0.000432 0.959493 0.001 0.070171 -0.000502 0.084164 -0.000266 1.027404 0.0 0.08727 -6.6e-05 1.022653 0.0 0.11576 0.081898 -0.000432 1.030872 0.0 +H H3 1 0.57382634 0.72058374 0.55426217 1 0.074961 -0.00012 0.952226 0.0 0.095275 -0.001231 0.08385 -0.000616 1.017957 0.0 0.086387 -0.000437 1.015198 0.0 0.116977 0.082102 -0.000758 1.019999 0.0 +H H4 1 0.69316737 0.30176254 0.29079451 1 0.116432 -0.00047 0.969672 -0.001 0.109899 -0.000288 0.120608 -0.00027 1.040267 0.0 0.124271 -0.00028 1.039409 0.0 0.104225 0.117913 -0.000288 1.041214 0.0 +H H5 1 0.28529388 0.70554725 0.71809976 1 0.119449 -0.000146 0.975894 0.0 0.128555 -0.000732 0.122646 -0.000128 1.048279 0.0 0.125915 -1.7e-05 1.048462 0.0 0.106172 0.120257 -0.000263 1.048459 0.0 +H H6 1 0.41087897 0.35191917 0.03733479 1 0.125901 -0.000275 0.942427 -0.001 0.101385 -3.9e-05 0.134144 7.4e-05 1.003428 0.0 0.137783 4.6e-05 1.001971 0.0 0.111165 0.131586 6e-05 1.004689 0.0 +H H7 1 0.56972560 0.64186605 0.97111488 1 0.124576 -0.000162 0.94753 0.0 0.130082 -0.000387 0.133504 -0.000178 1.008125 0.0 0.136284 -0.000147 1.008046 0.0 0.112731 0.131713 -0.00021 1.008108 0.0 +H H8 1 0.13879744 0.32976078 0.21012626 1 0.07783 0.000378 0.981885 0.001 0.153985 -0.000314 0.079731 -0.000441 1.058033 0.0 0.082677 -0.000163 1.052923 0.0 0.114135 0.077503 -0.000625 1.061751 0.0 +H H9 1 0.84340516 0.66334175 0.79680972 1 0.076672 -1.4e-05 0.976937 0.0 0.129435 -0.000865 0.079717 -0.000481 1.052064 0.0 0.08193 -0.000333 1.049232 0.0 0.115155 0.078048 -0.000607 1.054349 0.0 +H H10 1 0.65706762 0.29214308 0.50256259 1 0.073637 0.000523 0.957779 0.001 0.08213 -0.000678 0.082699 -0.000347 1.022684 0.0 0.086029 -0.000172 1.017902 0.0 0.116753 0.080362 -0.000444 1.026128 0.0 +H H11 1 0.35525810 0.71353952 0.48846204 1 0.06969 -0.000314 0.956835 0.0 0.070261 -0.001358 0.078049 -0.00076 1.022858 0.0 0.080109 -0.000525 1.020986 0.0 0.116369 0.076647 -0.000896 1.02428 0.0 +H H12 1 0.39159372 0.18433337 0.65054561 1 0.117378 -0.000686 0.971738 -0.001 0.132721 -0.000448 0.122121 -0.000419 1.041612 0.0 0.126439 -0.000359 1.039482 0.0 0.106786 0.118887 -0.000504 1.043485 0.0 +H H13 1 0.62053858 0.83119571 0.34422586 1 0.117208 0.000242 0.979015 0.0 0.124068 -0.000561 0.120818 0.000121 1.051499 0.0 0.124354 0.000249 1.050715 0.0 0.106252 0.118349 1.8e-05 1.052276 0.0 +H H14 1 0.66532333 0.11219382 0.90976493 1 0.118665 -0.000322 0.96948 -0.001 0.136298 -8.4e-05 0.11899 6.5e-05 1.045772 0.0 0.123556 2e-05 1.043523 0.0 0.10557 0.115784 4.6e-05 1.047531 0.0 +H H15 1 0.35496939 0.90023634 0.08019418 1 0.120248 -0.000182 0.966843 0.0 0.13556 -0.000408 0.120334 -0.0002 1.042713 0.0 0.123671 -0.000159 1.041945 0.0 0.107989 0.118276 -0.000229 1.043046 0.0 +H H16 1 0.92148225 0.21576653 0.75003716 1 0.076318 0.000569 0.98044 0.001 0.112735 -0.00046 0.077639 -0.000381 1.056367 0.0 0.08057 -0.000189 1.05192 0.0 0.114548 0.075405 -0.00049 1.059667 0.0 +H H17 1 0.10078805 0.78281155 0.23687195 1 0.070558 -0.000215 0.978319 0.0 0.138725 -0.000851 0.073047 -0.000578 1.054901 0.0 0.074972 -0.000445 1.052555 0.0 0.113629 0.071747 -0.000691 1.056658 0.0 +C C18 1 0.41344669 0.30091440 0.36048736 1 0.137042 -0.021073 3.687541 -0.017 0.50611 -0.012612 0.106662 -0.009967 3.94431 -0.008 0.121047 -0.005115 3.952512 -0.004 0.039669 0.097335 -0.009768 3.938938 -0.007 +C C19 1 0.56647488 0.70190589 0.64810684 1 0.146419 -0.003579 3.715442 -0.003 0.533149 -0.006935 0.117882 -0.005488 3.966904 -0.005 0.126532 -0.004905 3.984148 -0.004 0.048907 0.112133 -0.006197 3.954708 -0.005 +C C20 1 0.57283139 0.31005773 0.26912658 1 -0.222051 0.013916 3.731692 0.012 0.004911 0.003969 -0.242872 0.003014 3.988265 0.003 -0.252129 0.002181 4.002003 0.002 -0.10426 -0.23788 0.00128 3.980071 0.002 +C C21 1 0.40643868 0.69354908 0.73925939 1 -0.220253 0.001246 3.713582 0.001 -0.008172 0.000549 -0.24044 0.000588 3.967002 0.001 -0.251911 0.001351 3.989441 0.001 -0.099246 -0.23302 -0.000152 3.952077 0.0 +C C22 1 0.57569031 0.33081597 0.14926479 1 0.231616 -0.028062 3.851813 -0.025 0.296523 -0.017556 0.225382 -0.014735 4.118281 -0.012 0.243653 -0.006552 4.13034 -0.006 0.099712 0.21376 -0.016564 4.109914 -0.014 +C C23 1 0.40526756 0.66965038 0.85870144 1 0.245417 -0.003152 3.838024 -0.003 0.332803 -0.00542 0.241161 -0.004316 4.099678 -0.004 0.252499 -0.003788 4.120169 -0.003 0.114837 0.2337 -0.005242 4.085434 -0.004 +C C24 1 0.41585572 0.33869538 0.12834967 1 -0.194299 0.014238 3.708749 0.013 0.040369 0.0039 -0.217065 0.002982 3.968241 0.003 -0.224822 0.002323 3.979961 0.002 -0.091311 -0.21285 0.001288 3.961127 0.002 +C C25 1 0.56507397 0.65836247 0.88005194 1 -0.192884 0.00158 3.691791 0.001 0.02755 0.000982 -0.214816 0.001041 3.947316 0.001 -0.224699 0.001725 3.968489 0.001 -0.084998 -0.208163 0.000493 3.932731 0.0 +C C26 1 0.26296647 0.32719753 0.22518967 1 0.133924 -0.023545 3.672906 -0.019 0.453085 -0.014266 0.10315 -0.011446 3.929537 -0.009 0.117523 -0.005335 3.938519 -0.004 0.04037 0.093604 -0.012091 3.92366 -0.009 +C C27 1 0.71796836 0.66910224 0.78268162 1 0.149084 -0.003672 3.696292 -0.003 0.462564 -0.006977 0.11748 -0.005648 3.950061 -0.005 0.125276 -0.005033 3.96878 -0.004 0.05172 0.112205 -0.006447 3.937004 -0.005 +C C28 1 0.65377844 0.24949868 0.59347879 1 0.12865 -0.026979 3.699137 -0.022 0.466888 -0.012616 0.100098 -0.009748 3.95142 -0.007 0.114593 -0.002837 3.958717 -0.002 0.033596 0.089582 -0.010425 3.949078 -0.008 +C C29 1 0.36142584 0.75673276 0.39689886 1 0.145438 -0.003478 3.725094 -0.003 0.573708 -0.00618 0.116351 -0.004997 3.97662 -0.004 0.124628 -0.004488 3.994351 -0.004 0.046666 0.110612 -0.005404 3.964398 -0.004 +C C30 1 0.50586361 0.19076240 0.67652011 1 -0.211441 0.01783 3.736917 0.016 -0.009164 0.004118 -0.232253 0.003041 3.990763 0.004 -0.240618 0.001038 4.00297 0.001 -0.099441 -0.227837 0.001534 3.983696 0.003 +C C31 1 0.50875893 0.82057988 0.31644898 1 -0.21158 0.001592 3.71743 0.001 -0.082325 0.000837 -0.231132 0.00079 3.968089 0.001 -0.241172 0.00149 3.988758 0.001 -0.09429 -0.224651 0.000205 3.95436 0.001 +C C32 1 0.50767002 0.13854499 0.79314860 1 0.239268 -0.035185 3.830958 -0.031 0.32905 -0.017462 0.23722 -0.014732 4.088253 -0.012 0.256001 -0.004257 4.099171 -0.004 0.106407 0.225234 -0.017846 4.080656 -0.015 +C C33 1 0.50837120 0.87177979 0.19946969 1 0.251592 -0.002844 3.821125 -0.002 0.348446 -0.004647 0.251475 -0.003743 4.072629 -0.003 0.262282 -0.003369 4.093033 -0.003 0.119678 0.244411 -0.004283 4.058499 -0.003 +C C34 1 0.65875789 0.15084465 0.82038209 1 -0.188789 0.01796 3.702247 0.016 -0.00728 0.003943 -0.207968 0.002998 3.954723 0.003 -0.216094 0.001176 3.965834 0.001 -0.089991 -0.203394 0.001501 3.947971 0.003 +C C35 1 0.35976971 0.85867094 0.16961915 1 -0.189625 0.001554 3.682851 0.001 0.021563 0.000792 -0.207282 0.00082 3.933299 0.001 -0.217382 0.001453 3.954234 0.001 -0.083946 -0.200571 0.000377 3.918868 0.0 +C C36 1 0.80178957 0.20912734 0.73107413 1 0.130096 -0.029686 3.678478 -0.024 0.485775 -0.013767 0.10061 -0.010888 3.932798 -0.008 0.115154 -0.002488 3.941262 -0.002 0.035787 0.090099 -0.012644 3.929024 -0.009 +C C37 1 0.21853965 0.79390272 0.25709203 1 0.150188 -0.003638 3.702264 -0.003 0.493533 -0.006407 0.11785 -0.005183 3.95619 -0.004 0.126216 -0.004656 3.974857 -0.004 0.048566 0.112108 -0.005781 3.943251 -0.005 +N N38 1 0.10461958 0.47274410 0.58161572 1 -0.539396 -0.013491 2.777067 -0.003 -0.411174 -0.020985 -0.513122 -0.018803 3.09833 -0.003 -0.5436 -0.008744 3.106101 0.007 -0.284901 -0.487669 -0.026791 3.090766 -0.011 +N N39 1 0.91040799 0.51258246 0.41970816 1 -0.528895 -0.009382 2.854557 -0.002 -0.408267 -0.015143 -0.509767 -0.014398 3.192733 -0.002 -0.54296 -0.007768 3.201536 0.004 -0.303291 -0.483898 -0.019996 3.185849 -0.007 +N N40 1 0.12170471 0.44166118 0.67918164 1 0.385844 0.002569 4.193135 0.004 -0.354884 -0.015655 0.428721 -0.009612 4.472463 -0.008 0.44577 -0.005805 4.509025 -0.005 0.095071 0.416492 -0.012331 4.445266 -0.01 +N N41 1 0.88504705 0.54616642 0.32456434 1 0.38551 0.003054 4.160763 0.006 -0.303451 -0.014062 0.431623 -0.009109 4.43915 -0.007 0.449285 -0.00498 4.474457 -0.003 0.097967 0.419121 -0.01218 4.414128 -0.009 +N N42 1 0.14170416 0.41322386 0.77255551 1 -0.389073 -0.063712 2.41831 -0.061 0.010157 -0.074026 -0.401174 -0.059013 2.661537 -0.053 -0.422645 -0.057361 2.681164 -0.052 -0.1921 -0.383503 -0.062423 2.646484 -0.055 +N N43 1 0.85615347 0.58178059 0.23466018 1 -0.372351 -0.068949 2.413402 -0.066 -0.030176 -0.067457 -0.384563 -0.053475 2.653962 -0.048 -0.401699 -0.049859 2.670917 -0.046 -0.182616 -0.371768 -0.056932 2.641988 -0.05 +N N44 1 0.95803256 0.15098942 0.38242357 1 -0.420698 -0.03571 2.787363 -0.045 -0.225585 -0.041025 -0.428803 -0.03293 3.113488 -0.038 -0.456281 -0.026148 3.128565 -0.032 -0.263122 -0.406196 -0.035697 3.10136 -0.039 +N N45 1 0.05488665 0.83779416 0.62777013 1 -0.458801 -0.02593 2.616002 -0.01 -0.190953 -0.027039 -0.459117 -0.022143 2.914854 -0.001 -0.484277 -0.019272 2.927507 0.001 -0.232101 -0.44095 -0.023405 2.90649 -0.001 +N N46 1 0.89725132 0.02386552 0.40894765 1 0.383903 -0.006976 4.163831 -0.005 -0.320835 -0.030558 0.425308 -0.02267 4.451588 -0.022 0.44225 -0.01716 4.491541 -0.017 0.09454 0.412774 -0.027456 4.422539 -0.028 +N N47 1 0.10123257 0.96934518 0.59244091 1 0.387035 -0.004845 4.169858 -0.003 -0.370505 -0.026189 0.428161 -0.019081 4.457481 -0.019 0.444898 -0.01479 4.49611 -0.015 0.09599 0.416381 -0.022731 4.429578 -0.022 +N N48 1 0.84105048 0.89502575 0.43091393 1 -0.465834 -0.026615 2.611612 -0.01 -0.208772 -0.027767 -0.466077 -0.022476 2.911016 0.001 -0.492555 -0.023638 2.924373 -0.002 -0.235853 -0.447157 -0.02075 2.902473 0.003 +N N49 1 0.15268108 0.09937246 0.55525121 1 -0.432398 -0.039584 2.746889 -0.048 -0.195838 -0.040976 -0.441728 -0.033308 3.067571 -0.039 -0.467746 -0.028097 3.081348 -0.035 -0.264606 -0.421018 -0.036497 3.057199 -0.041 +N N50 1 0.25766269 0.30928872 0.34149256 1 -0.268095 -0.014637 3.323119 -0.011 -1.243592 -0.014907 -0.21033 -0.012595 3.605176 -0.01 -0.227851 -0.007235 3.613511 -0.006 -0.342547 -0.19825 -0.016446 3.597608 -0.014 +N N51 1 0.72084644 0.68925441 0.66778501 1 -0.327357 -0.026586 3.260844 -0.012 -1.295329 -0.04068 -0.256793 -0.027389 3.53036 -0.009 -0.277041 -0.025242 3.547095 -0.007 -0.324432 -0.240929 -0.02831 3.517845 -0.01 +N N52 1 0.72707916 0.34268133 0.04830445 1 -0.25551 0.007452 3.01635 0.009 -0.401391 0.001727 -0.241702 0.001844 3.29777 0.003 -0.260699 0.001149 3.310089 0.001 -0.152978 -0.229245 0.001425 3.289459 0.003 +N N53 1 0.25406611 0.65802288 0.95962110 1 -0.255602 0.000241 2.99991 0.0 -0.438474 -0.000594 -0.241867 -0.000408 3.281239 0.0 -0.263327 -0.000107 3.299416 0.0 -0.149458 -0.226993 -0.000722 3.268482 0.0 +N N54 1 0.87344893 0.32737160 0.05957323 1 0.334965 -0.00538 4.000005 -0.005 -0.287068 -0.004588 0.361908 -0.003709 4.309365 -0.003 0.375723 -0.001369 4.32747 -0.001 0.139569 0.352272 -0.005316 4.297725 -0.005 +N N55 1 0.10828409 0.67094144 0.94722646 1 0.340622 -0.000419 3.997345 0.0 -0.315821 -0.00105 0.365181 -0.000866 4.308581 0.0 0.377571 -0.000546 4.330777 0.0 0.147344 0.356546 -0.001294 4.293649 -0.001 +N N56 1 0.01772696 0.31290234 0.05377647 1 -0.167462 -0.016348 2.415643 -0.015 0.220648 -0.009944 -0.179605 -0.007999 2.659225 -0.007 -0.170804 -0.003458 2.662044 -0.003 -0.061654 -0.186251 -0.009613 2.658267 -0.008 +N N57 1 0.96487495 0.68160047 0.95228618 1 -0.154785 -0.001984 2.418064 -0.002 0.288126 -0.003061 -0.165428 -0.002387 2.661328 -0.002 -0.162364 -0.001905 2.667882 -0.002 -0.047521 -0.167427 -0.003224 2.65724 -0.003 +N N58 1 0.80494700 0.25480560 0.61646774 1 -0.285769 -0.013199 3.335301 -0.012 -1.236951 -0.012955 -0.226723 -0.010796 3.612262 -0.013 -0.243171 -0.005191 3.618421 -0.01 -0.349197 -0.215409 -0.015381 3.606857 -0.017 +N N59 1 0.21687274 0.74433384 0.36976077 1 -0.333086 -0.025673 3.251555 -0.013 -1.295741 -0.039552 -0.264301 -0.027481 3.519987 -0.012 -0.284432 -0.025637 3.537017 -0.011 -0.324868 -0.248575 -0.027572 3.507921 -0.013 +N N60 1 0.36702168 0.07528577 0.88523943 1 -0.247706 0.009867 3.022631 0.012 -0.412029 0.002221 -0.23053 0.002295 3.296655 0.003 -0.248326 0.001126 3.306782 0.001 -0.146241 -0.219308 0.001958 3.290313 0.003 +N N61 1 0.64958419 0.93621755 0.10862017 1 -0.247874 0.000379 3.00511 0.001 -0.409092 -0.000273 -0.232701 -0.000183 3.279851 0.0 -0.25326 8.7e-05 3.296776 0.0 -0.143659 -0.218624 -0.000522 3.267986 0.0 +N N62 1 0.23109217 0.06056761 0.86631135 1 0.340764 -0.007654 3.997377 -0.007 -0.267493 -0.00519 0.369733 -0.004179 4.304025 -0.004 0.384353 -0.001301 4.320861 -0.001 0.140534 0.359472 -0.006204 4.293695 -0.006 +N N63 1 0.78668308 0.94308311 0.12884922 1 0.343593 -0.000768 3.985706 -0.001 -0.27176 -0.001335 0.371402 -0.001076 4.292593 -0.001 0.384476 -0.000545 4.31469 0.0 0.146888 0.362331 -0.001875 4.277749 -0.001 +N N64 1 0.09721717 0.03794646 0.86361040 1 -0.188169 -0.020984 2.396828 -0.02 0.193492 -0.010726 -0.194925 -0.00849 2.630604 -0.007 -0.186509 -0.002581 2.634844 -0.002 -0.074075 -0.201755 -0.01102 2.628925 -0.009 +N N65 1 0.92159142 0.95854480 0.13289729 1 -0.173114 -0.002221 2.404963 -0.002 0.206523 -0.00336 -0.181541 -0.002538 2.64057 -0.002 -0.180367 -0.001905 2.649077 -0.002 -0.060608 -0.182685 -0.003552 2.635466 -0.003 diff --git a/qmof_database/relaxed_structures/qmof-50cbb92.cif b/qmof_database/relaxed_structures/qmof-50cbb92.cif new file mode 100644 index 0000000000000000000000000000000000000000..332615b03a48344a88d34f5bbfb90ca05e6d749a --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-50cbb92.cif @@ -0,0 +1,142 @@ +# generated using pymatgen +data_CdH32C44S2(NO)8 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.42000559 +_cell_length_b 8.41991118 +_cell_length_c 15.32024771 +_cell_angle_alpha 106.29247056 +_cell_angle_beta 106.29213568 +_cell_angle_gamma 88.79016858 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH32C44S2(NO)8 +_chemical_formula_sum 'Cd1 H32 C44 S2 N8 O8' +_cell_volume 998.70216309 +_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 +Cd Cd0 1 0.00012991 0.99987159 0.00000042 1 0 1.044748 0 1.752076 0 0 0.831707 0 2.189457 0 0 0.888325 0 2.146158 0 0 0.778055 0.791665 0 2.218715 0 +H H1 1 0.15379248 0.40908194 0.14301394 1 0 0.105495 0 0.96875 0 0 0.113742 0 1.030692 0 0 0.115353 0 1.031202 0 0 0.117771 0.112506 0 1.030531 0 +H H2 1 0.98948697 0.73404842 0.14305017 1 0 0.104906 0 0.967482 0 0 0.112629 0 1.030255 0 0 0.114201 0 1.030843 0 0 0.117497 0.111443 0 1.029987 0 +H H3 1 0.26594714 0.01051919 0.85695377 1 0 0.104976 0 0.967272 0 0 0.112685 0 1.030083 0 0 0.114258 0 1.030671 0 0 0.117511 0.111495 0 1.029818 0 +H H4 1 0.59091583 0.84620762 0.85698651 1 0 0.105573 0 0.968863 0 0 0.113831 0 1.030776 0 0 0.115452 0 1.031266 0 0 0.117826 0.112593 0 1.030618 0 +H H5 1 0.74785100 0.12446517 0.14142077 1 0 0.115285 0 0.969697 0 0 0.121368 0 1.037779 0 0 0.124887 0 1.032863 0 0 0.137764 0.118731 0 1.041362 0 +H H6 1 0.39382397 0.01739227 0.14176063 1 0 0.114865 0 0.969809 0 0 0.120911 0 1.038023 0 0 0.124458 0 1.033043 0 0 0.137285 0.118259 0 1.041623 0 +H H7 1 0.98260428 0.60617617 0.85824115 1 0 0.114828 0 0.969842 0 0 0.120864 0 1.038077 0 0 0.124406 0 1.033099 0 0 0.137256 0.11822 0 1.041659 0 +H H8 1 0.87553549 0.25214969 0.85857633 1 0 0.115269 0 0.969701 0 0 0.121376 0 1.037768 0 0 0.124899 0 1.032846 0 0 0.137757 0.118737 0 1.041354 0 +H H9 1 0.02352665 0.58496149 0.28828669 1 0 0.116573 0 0.960955 0 0 0.126251 0 1.023027 0 0 0.12904 0 1.021492 0 0 0.122203 0.124257 0 1.024225 0 +H H10 1 0.26465194 0.70406232 0.28872654 1 0 0.116993 0 0.96178 0 0 0.126654 0 1.02377 0 0 0.129467 0 1.02221 0 0 0.122179 0.124645 0 1.024971 0 +H H11 1 0.29593467 0.73534886 0.71127468 1 0 0.11692 0 0.961861 0 0 0.126576 0 1.023848 0 0 0.129388 0 1.022292 0 0 0.122135 0.124567 0 1.025047 0 +H H12 1 0.41504074 0.97647568 0.71171696 1 0 0.116604 0 0.960944 0 0 0.126255 0 1.023052 0 0 0.129045 0 1.021516 0 0 0.122185 0.124261 0 1.024255 0 +H H13 1 0.96169874 0.52760560 0.41506842 1 0 0.124952 0 0.951351 0 0 0.132442 0 1.01623 0 0 0.136176 0 1.013895 0 0 0.111214 0.129734 0 1.018048 0 +H H14 1 0.45362511 0.88781427 0.41557690 1 0 0.126277 0 0.950267 0 0 0.133655 0 1.015205 0 0 0.137352 0 1.012934 0 0 0.111826 0.130952 0 1.017011 0 +H H15 1 0.11217724 0.54637641 0.58442359 1 0 0.126276 0 0.950311 0 0 0.133657 0 1.015257 0 0 0.137358 0 1.012981 0 0 0.111817 0.130952 0 1.017059 0 +H H16 1 0.47238861 0.03829891 0.58492737 1 0 0.125121 0 0.951312 0 0 0.132533 0 1.016278 0 0 0.136252 0 1.013959 0 0 0.111251 0.129825 0 1.018102 0 +H H17 1 0.79067491 0.60755289 0.52671742 1 0 0.108192 0 0.934421 0 0 0.119406 0 0.992181 0 0 0.122455 0 0.990318 0 0 0.111382 0.117176 0 0.993587 0 +H H18 1 0.73647294 0.91879534 0.52699501 1 0 0.108702 0 0.933132 0 0 0.119984 0 0.990814 0 0 0.123062 0 0.9889 0 0 0.111435 0.117739 0 0.992251 0 +H H19 1 0.08119381 0.26352810 0.47300292 1 0 0.108696 0 0.933075 0 0 0.120002 0 0.990737 0 0 0.123083 0 0.988824 0 0 0.111441 0.117759 0 0.992169 0 +H H20 1 0.39244443 0.20932971 0.47328269 1 0 0.10815 0 0.934351 0 0 0.119388 0 0.992103 0 0 0.122438 0 0.990238 0 0 0.111346 0.117159 0 0.993505 0 +H H21 1 0.35586757 0.36838038 0.30175243 1 0 0.107427 0 0.956576 0 0 0.114683 0 1.020711 0 0 0.117703 0 1.019276 0 0 0.107711 0.112479 0 1.02177 0 +H H22 1 0.94578414 0.93323365 0.30182488 1 0 0.107021 0 0.956986 0 0 0.114118 0 1.021282 0 0 0.117132 0 1.01985 0 0 0.107729 0.111874 0 1.022387 0 +H H23 1 0.06676406 0.05420526 0.69816852 1 0 0.107006 0 0.956959 0 0 0.114112 0 1.021251 0 0 0.117126 0 1.01982 0 0 0.107697 0.111888 0 1.022339 0 +H H24 1 0.63161978 0.64413561 0.69825260 1 0 0.107441 0 0.956534 0 0 0.114717 0 1.020654 0 0 0.117737 0 1.019218 0 0 0.107709 0.112495 0 1.021732 0 +H H25 1 0.52446726 0.29638843 0.18751526 1 0 0.124705 0 0.966441 0 0 0.128359 0 1.036974 0 0 0.132317 0 1.034794 0 0 0.110173 0.12544 0 1.038689 0 +H H26 1 0.66285068 0.89159300 0.18784670 1 0 0.124918 0 0.965618 0 0 0.128903 0 1.035904 0 0 0.132828 0 1.033747 0 0 0.110255 0.125979 0 1.037642 0 +H H27 1 0.10841241 0.33714178 0.81215439 1 0 0.124936 0 0.96557 0 0 0.128913 0 1.035866 0 0 0.132855 0 1.033691 0 0 0.110257 0.12599 0 1.037606 0 +H H28 1 0.70360535 0.47552798 0.81248416 1 0 0.124679 0 0.96643 0 0 0.128353 0 1.03695 0 0 0.132312 0 1.034768 0 0 0.110156 0.125434 0 1.038667 0 +H H29 1 0.21286741 0.57739766 0.99823396 1 0 0.0959 0 0.963791 0 0 0.103574 0 1.032007 0 0 0.10678 0 1.030391 0 0 0.097955 0.101262 0 1.033217 0 +H H30 1 0.78574925 0.42075103 0.99845542 1 0 0.097529 0 0.96239 0 0 0.104922 0 1.030843 0 0 0.108083 0 1.029308 0 0 0.098638 0.102647 0 1.031997 0 +H H31 1 0.57925466 0.21425143 0.00154784 1 0 0.097558 0 0.962304 0 0 0.104968 0 1.030741 0 0 0.108128 0 1.029208 0 0 0.09866 0.102693 0 1.031895 0 +H H32 1 0.42260449 0.78713757 0.00176537 1 0 0.095886 0 0.963866 0 0 0.103545 0 1.032094 0 0 0.106753 0 1.030478 0 0 0.097956 0.101234 0 1.033299 0 +C C33 1 0.05084316 0.37603414 0.16513279 1 0 0.007158 0 3.752599 0 0 -0.026563 0 4.01943 0 0 -0.024497 0 4.039847 0 0 0.000432 -0.027955 0 4.00566 0 +C C34 1 0.11450555 0.78933684 0.16530242 1 0 0.008459 0 3.745635 0 0 -0.024615 0 4.012189 0 0 -0.022554 0 4.032617 0 0 0.000702 -0.026004 0 3.998404 0 +C C35 1 0.21066092 0.88548984 0.83469957 1 0 0.008338 0 3.745638 0 0 -0.02476 0 4.012219 0 0 -0.022701 0 4.032648 0 0 0.000625 -0.026135 0 3.998421 0 +C C36 1 0.62396809 0.94915488 0.83487003 1 0 0.007035 0 3.752766 0 0 -0.026682 0 4.0196 0 0 -0.024618 0 4.040024 0 0 0.000358 -0.028064 0 4.005826 0 +C C37 1 0.83977783 0.22583791 0.16047626 1 0 0.173484 0 3.628421 0 0 0.113256 0 3.89163 0 0 0.127443 0 3.903163 0 0 0.146979 0.104142 0 3.883455 0 +C C38 1 0.32093062 0.93507055 0.16080659 1 0 0.172595 0 3.626788 0 0 0.112871 0 3.889993 0 0 0.127022 0 3.901562 0 0 0.14776 0.103799 0 3.881785 0 +C C39 1 0.06492622 0.67907052 0.83919608 1 0 0.17263 0 3.626932 0 0 0.112869 0 3.890149 0 0 0.127029 0 3.901713 0 0 0.147728 0.103794 0 3.881955 0 +C C40 1 0.77416103 0.16022006 0.83952080 1 0 0.173516 0 3.6284 0 0 0.113249 0 3.891595 0 0 0.127441 0 3.903132 0 0 0.146976 0.104133 0 3.883414 0 +C C41 1 0.98828311 0.46488545 0.23650255 1 0 -0.067595 0 3.671582 0 0 -0.107887 0 3.931821 0 0 -0.105997 0 3.949496 0 0 -0.002827 -0.109083 0 3.919879 0 +C C42 1 0.24825788 0.77215580 0.23685652 1 0 -0.069427 0 3.669565 0 0 -0.109543 0 3.930034 0 0 -0.107691 0 3.947701 0 0 -0.002917 -0.110692 0 3.918091 0 +C C43 1 0.22783720 0.75174339 0.76314880 1 0 -0.069209 0 3.66987 0 0 -0.109313 0 3.930287 0 0 -0.107459 0 3.947957 0 0 -0.002793 -0.110467 0 3.918343 0 +C C44 1 0.53511626 0.01171622 0.76349653 1 0 -0.067632 0 3.671677 0 0 -0.107933 0 3.931902 0 0 -0.106036 0 3.949581 0 0 -0.002814 -0.109139 0 3.919963 0 +C C45 1 0.75353997 0.40785639 0.29536347 1 0 0.204632 0 3.760483 0 0 0.198008 0 4.000674 0 0 0.205734 0 4.022267 0 0 0.108495 0.192865 0 3.986051 0 +C C46 1 0.54183572 0.88806454 0.29579278 1 0 0.202097 0 3.760926 0 0 0.196156 0 4.000941 0 0 0.203801 0 4.022617 0 0 0.107729 0.191087 0 3.986241 0 +C C47 1 0.11193193 0.45816198 0.70420717 1 0 0.201987 0 3.760632 0 0 0.196007 0 4.000693 0 0 0.203654 0 4.022371 0 0 0.107642 0.190943 0 3.985988 0 +C C48 1 0.59214368 0.24645551 0.70463229 1 0 0.204731 0 3.760665 0 0 0.19807 0 4.000845 0 0 0.205814 0 4.022419 0 0 0.108548 0.192924 0 3.986224 0 +C C49 1 0.82893015 0.49437738 0.39050542 1 0 -0.144434 0 3.700966 0 0 -0.16502 0 3.953761 0 0 -0.170251 0 3.973324 0 0 -0.085609 -0.161602 0 3.940599 0 +C C50 1 0.56176510 0.89644281 0.39092775 1 0 -0.144824 0 3.700031 0 0 -0.165766 0 3.953358 0 0 -0.170951 0 3.972947 0 0 -0.086331 -0.162379 0 3.940219 0 +C C51 1 0.10354732 0.43823444 0.60907151 1 0 -0.144802 0 3.700084 0 0 -0.165742 0 3.95342 0 0 -0.170932 0 3.97301 0 0 -0.086272 -0.162349 0 3.940271 0 +C C52 1 0.50562163 0.17106437 0.60949135 1 0 -0.144622 0 3.701074 0 0 -0.165163 0 3.953915 0 0 -0.170384 0 3.973477 0 0 -0.085663 -0.161755 0 3.940767 0 +C C53 1 0.73329461 0.53771611 0.45304650 1 0 -0.041611 0 3.765646 0 0 -0.066067 0 4.014344 0 0 -0.064437 0 4.034983 0 0 -0.077961 -0.066824 0 4.000145 0 +C C54 1 0.72001608 0.91524288 0.45334786 1 0 -0.043606 0 3.762135 0 0 -0.06737 0 4.011388 0 0 -0.065741 0 4.032006 0 0 -0.078429 -0.068131 0 3.997211 0 +C C55 1 0.08474900 0.27998105 0.54665055 1 0 -0.043572 0 3.762123 0 0 -0.067374 0 4.01135 0 0 -0.065752 0 4.031975 0 0 -0.07847 -0.06814 0 3.997169 0 +C C56 1 0.46228668 0.26670801 0.54695282 1 0 -0.041546 0 3.76546 0 0 -0.066031 0 4.014125 0 0 -0.064403 0 4.034763 0 0 -0.077952 -0.066779 0 3.999918 0 +C C57 1 0.56353857 0.49254261 0.41995672 1 0 -0.13479 0 3.777884 0 0 -0.10935 0 4.023611 0 0 -0.117817 0 4.048183 0 0 -0.028305 -0.103757 0 4.007009 0 +C C58 1 0.85658867 0.92720663 0.42013417 1 0 -0.134603 0 3.777086 0 0 -0.110978 0 4.025261 0 0 -0.119456 0 4.049869 0 0 -0.02909 -0.105369 0 4.008634 0 +C C59 1 0.07278663 0.14340419 0.57986502 1 0 -0.13467 0 3.777219 0 0 -0.110986 0 4.025318 0 0 -0.119461 0 4.049925 0 0 -0.029101 -0.105384 0 4.008704 0 +C C60 1 0.50746342 0.43645961 0.58004251 1 0 -0.13484 0 3.777871 0 0 -0.109337 0 4.023535 0 0 -0.117802 0 4.048101 0 0 -0.028229 -0.103746 0 4.006926 0 +C C61 1 0.48852046 0.40229485 0.32571611 1 0 -0.049016 0 3.742987 0 0 -0.071197 0 3.987047 0 0 -0.069366 0 4.007162 0 0 -0.080158 -0.072155 0 3.973357 0 +C C62 1 0.83718264 0.92348525 0.32591318 1 0 -0.046849 0 3.744445 0 0 -0.068244 0 3.988957 0 0 -0.066395 0 4.009066 0 0 -0.079653 -0.069182 0 3.975278 0 +C C63 1 0.07651267 0.16281341 0.67408525 1 0 -0.046879 0 3.744759 0 0 -0.068301 0 3.989264 0 0 -0.066455 0 4.009379 0 0 -0.079676 -0.069254 0 3.97558 0 +C C64 1 0.59770599 0.51148277 0.67428439 1 0 -0.048971 0 3.742863 0 0 -0.07119 0 3.986901 0 0 -0.06936 0 4.007017 0 0 -0.080168 -0.072133 0 3.97322 0 +C C65 1 0.58372496 0.36074326 0.26226626 1 0 -0.142616 0 3.683638 0 0 -0.161409 0 3.9337 0 0 -0.167647 0 3.954469 0 0 -0.084033 -0.157384 0 3.919894 0 +C C66 1 0.67847294 0.90197663 0.26259979 1 0 -0.142762 0 3.68293 0 0 -0.161901 0 3.932415 0 0 -0.16809 0 3.953241 0 0 -0.083548 -0.15788 0 3.918561 0 +C C67 1 0.09802299 0.32151761 0.73739751 1 0 -0.142679 0 3.682823 0 0 -0.16182 0 3.932347 0 0 -0.168024 0 3.953161 0 0 -0.083489 -0.157807 0 3.918508 0 +C C68 1 0.63925408 0.41626844 0.73773147 1 0 -0.142682 0 3.683675 0 0 -0.161491 0 3.933774 0 0 -0.167732 0 3.95454 0 0 -0.084066 -0.157465 0 3.919966 0 +C C69 1 0.25815405 0.25801790 0.99981491 1 0 0.618355 0 3.981236 0 0 0.57276 0 4.274231 0 0 0.606661 0 4.265118 0 0 0.183707 0.549795 0 4.279511 0 +C C70 1 0.74198317 0.74184802 0.00018486 1 0 0.618283 0 3.981456 0 0 0.57268 0 4.274439 0 0 0.606596 0 4.265332 0 0 0.183699 0.549725 0 4.27971 0 +C C71 1 0.38325075 0.38301974 0.99985318 1 0 -0.064694 0 3.772895 0 0 -0.040174 0 4.002331 0 0 -0.045536 0 4.022615 0 0 -0.025925 -0.036775 0 3.988722 0 +C C72 1 0.61698252 0.61675349 0.00014775 1 0 -0.064792 0 3.77302 0 0 -0.040219 0 4.002387 0 0 -0.045637 0 4.022744 0 0 -0.025972 -0.036824 0 3.988779 0 +C C73 1 0.33897805 0.54417800 0.99898308 1 0 -0.089637 0 3.755036 0 0 -0.112447 0 4.006432 0 0 -0.113347 0 4.026475 0 0 -0.097389 -0.11174 0 3.992899 0 +C C74 1 0.66033678 0.45465189 0.99914050 1 0 -0.092101 0 3.756489 0 0 -0.114803 0 4.008078 0 0 -0.115667 0 4.028091 0 0 -0.0983 -0.114108 0 3.994581 0 +C C75 1 0.54535353 0.33966549 0.00086177 1 0 -0.092182 0 3.756425 0 0 -0.114882 0 4.008029 0 0 -0.115763 0 4.028023 0 0 -0.098336 -0.114191 0 3.994533 0 +C C76 1 0.45582617 0.66102725 0.00101780 1 0 -0.089568 0 3.755093 0 0 -0.112382 0 4.006469 0 0 -0.113267 0 4.026531 0 0 -0.097338 -0.111678 0 3.992935 0 +S S77 1 0.44238267 0.55762873 0.50000142 1 0 1.068468 0 5.253636 0 0 0.99685 0 5.743104 0 0 1.037074 0 5.729948 0 0 0.471238 0.968468 0 5.752766 0 +S S78 1 0.05791282 0.94208343 0.49999547 1 0 1.066263 0 5.254874 0 0 0.994943 0 5.74538 0 0 1.035205 0 5.732159 0 0 0.470701 0.966561 0 5.755026 0 +N N79 1 0.95804883 0.22740842 0.11913617 1 0 -0.352693 0 3.232612 0 0 -0.278105 0 3.508709 0 0 -0.298854 0 3.526968 0 0 -0.344194 -0.263932 0 3.495841 0 +N N80 1 0.16143218 0.89188881 0.11929921 1 0 -0.351818 0 3.228522 0 0 -0.277745 0 3.504843 0 0 -0.298495 0 3.523103 0 0 -0.344241 -0.263565 0 3.491961 0 +N N81 1 0.10810467 0.83857066 0.88070461 1 0 -0.351854 0 3.228546 0 0 -0.277706 0 3.504834 0 0 -0.298458 0 3.523091 0 0 -0.344202 -0.26353 0 3.491963 0 +N N82 1 0.77258975 0.04194927 0.88086334 1 0 -0.352618 0 3.2326 0 0 -0.278071 0 3.508749 0 0 -0.298821 0 3.527012 0 0 -0.344165 -0.263901 0 3.495883 0 +N N83 1 0.85340518 0.36847054 0.23278734 1 0 -0.097318 0 3.61053 0 0 -0.007436 0 3.820622 0 0 -0.023132 0 3.845645 0 0 -0.228316 0.003046 0 3.803382 0 +N N84 1 0.37942155 0.86499352 0.23323958 1 0 -0.093306 0 3.607256 0 0 -0.004206 0 3.817744 0 0 -0.019829 0 3.842743 0 0 -0.227167 0.006193 0 3.800578 0 +N N85 1 0.13500079 0.62057864 0.76676183 1 0 -0.093292 0 3.607226 0 0 -0.004139 0 3.817656 0 0 -0.01977 0 3.842666 0 0 -0.227082 0.006258 0 3.80049 0 +N N86 1 0.63152909 0.14658966 0.76720946 1 0 -0.097443 0 3.610727 0 0 -0.007456 0 3.820728 0 0 -0.023177 0 3.845776 0 0 -0.228342 0.003046 0 3.803463 0 +O O87 1 0.49103563 0.72995134 0.55356968 1 0 -0.584506 0 1.942924 0 0 -0.542608 0 2.192344 0 0 -0.562276 0 2.181648 0 0 -0.314514 -0.528603 0 2.199229 0 +O O88 1 0.06304904 0.82353303 0.55374060 1 0 -0.584802 0 1.942158 0 0 -0.542349 0 2.191275 0 0 -0.562014 0 2.180574 0 0 -0.314637 -0.528388 0 2.198229 0 +O O89 1 0.17645332 0.93692526 0.44626434 1 0 -0.584686 0 1.942832 0 0 -0.54226 0 2.191964 0 0 -0.561922 0 2.181263 0 0 -0.314522 -0.5283 0 2.198912 0 +O O90 1 0.27005368 0.50897020 0.44643339 1 0 -0.584549 0 1.942513 0 0 -0.54265 0 2.191931 0 0 -0.562311 0 2.181225 0 0 -0.314579 -0.52865 0 2.198829 0 +O O91 1 0.30754141 0.16005172 0.05046834 1 0 -0.651512 0 1.934864 0 0 -0.594937 0 2.168745 0 0 -0.62074 0 2.158923 0 0 -0.33733 -0.57656 0 2.174678 0 +O O92 1 0.74312334 0.89042115 0.05081939 1 0 -0.651655 0 1.935084 0 0 -0.595632 0 2.169526 0 0 -0.621411 0 2.159725 0 0 -0.337977 -0.577273 0 2.175445 0 +O O93 1 0.10958499 0.25687848 0.94917860 1 0 -0.651718 0 1.935014 0 0 -0.59568 0 2.16944 0 0 -0.621461 0 2.159644 0 0 -0.337969 -0.577321 0 2.175364 0 +O O94 1 0.83994877 0.69246058 0.94953252 1 0 -0.651462 0 1.934943 0 0 -0.594885 0 2.16883 0 0 -0.620687 0 2.159001 0 0 -0.3373 -0.576517 0 2.174765 0 diff --git a/qmof_database/relaxed_structures/qmof-510e27f.cif b/qmof_database/relaxed_structures/qmof-510e27f.cif new file mode 100644 index 0000000000000000000000000000000000000000..4022913e988e29e64ff16369846faf05b1d453e5 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-510e27f.cif @@ -0,0 +1,137 @@ +# generated using pymatgen +data_NiH18C23(N2O3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.98788317 +_cell_length_b 10.04191436 +_cell_length_c 12.80316712 +_cell_angle_alpha 96.38803911 +_cell_angle_beta 99.55661673 +_cell_angle_gamma 92.75099772 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural NiH18C23(N2O3)2 +_chemical_formula_sum 'Ni2 H36 C46 N8 O12' +_cell_volume 1004.13065295 +_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 0.99440368 0.30350260 0.89718211 1 1.191775 -1.582617 0.657004 0.811084 -1.778109 2.449776 -1.567 +Ni Ni1 1 0.00559877 0.69649669 0.10281939 1 1.191757 -1.582618 0.656973 0.810998 -1.778113 2.44989 -1.567 +H H2 1 0.00136443 0.80550675 0.36459747 1 0.637124 -0.000181 0.313144 0.376304 -0.000198 0.940747 0.0 +H H3 1 0.99863194 0.19449553 0.63540129 1 0.637138 -0.000181 0.313162 0.376317 -0.000198 0.940702 0.0 +H H4 1 0.57920160 0.40430087 0.15704902 1 0.105043 -0.000707 0.123138 0.128004 -0.000303 1.009447 0.0 +H H5 1 0.42080747 0.59570146 0.84295112 1 0.105144 -0.000708 0.123159 0.127949 -0.000303 1.009448 0.0 +H H6 1 0.33432424 0.49339443 0.00435133 1 0.145376 -0.000811 0.117085 0.115942 -0.000216 1.047253 -0.001 +H H7 1 0.66568100 0.50660788 0.99564996 1 0.145419 -0.000811 0.117076 0.115902 -0.000216 1.047237 -0.001 +H H8 1 0.19983283 0.09034523 0.03722855 1 0.192394 -0.000637 0.132562 0.110639 -0.000215 1.040729 0.0 +H H9 1 0.80016868 0.90965807 0.96277320 1 0.192344 -0.000637 0.132597 0.110703 -0.000215 1.040853 0.0 +H H10 1 0.62511980 0.13726664 0.19875631 1 0.095825 -7.6e-05 0.107394 0.092887 0.0 1.016182 0.0 +H H11 1 0.37488432 0.86273767 0.80124659 1 0.095851 -7.6e-05 0.107409 0.092935 0.0 1.016142 0.0 +H H12 1 0.43053794 0.03783858 0.17571070 1 0.065752 -3.5e-05 0.114725 0.100544 1.2e-05 0.995752 0.0 +H H13 1 0.56946470 0.96216272 0.82428943 1 0.065688 -3.5e-05 0.114708 0.100521 1.2e-05 0.995784 0.0 +H H14 1 0.29710013 0.35151624 0.25756683 1 0.063144 4.8e-05 0.098087 0.093 8.1e-05 1.054403 0.0 +H H15 1 0.70290027 0.64848906 0.74243420 1 0.063181 4.8e-05 0.098106 0.093002 8.1e-05 1.054387 0.0 +H H16 1 0.26554019 0.44269145 0.43975963 1 0.088023 -8e-06 0.102817 0.117479 -7e-06 1.034278 0.0 +H H17 1 0.73445505 0.55731283 0.56024075 1 0.088192 -8e-06 0.102818 0.117491 -7e-06 1.034231 0.0 +H H18 1 0.57403362 0.13947246 0.56780303 1 0.082265 3.5e-05 0.099475 0.098176 5.2e-05 1.026233 0.0 +H H19 1 0.42596156 0.86053082 0.43219648 1 0.082238 3.5e-05 0.099483 0.098139 5.2e-05 1.026224 0.0 +H H20 1 0.60867933 0.04987416 0.38623924 1 0.038303 0.0 0.09973 0.102518 1e-06 1.010311 0.0 +H H21 1 0.39131709 0.95012911 0.61376274 1 0.038225 0.0 0.09971 0.102441 1e-06 1.010359 0.0 +H H22 1 0.40435396 0.47100205 0.62858298 1 0.091401 7.7e-05 0.111979 0.098365 6.9e-05 0.995232 0.0 +H H23 1 0.59564843 0.52899722 0.37142476 1 0.091423 7.7e-05 0.111935 0.098351 6.9e-05 0.995251 0.0 +H H24 1 0.26537991 0.33296293 0.63942982 1 0.080244 -0.000244 0.121278 0.115196 -0.000101 0.976 0.0 +H H25 1 0.73461740 0.66703632 0.36057659 1 0.080322 -0.000243 0.121274 0.115153 -0.000101 0.97595 0.0 +H H26 1 0.75638319 0.39382688 0.68195651 1 0.180029 -0.000574 0.134586 0.112475 -0.0001 1.032472 0.0 +H H27 1 0.24361672 0.60617239 0.31804550 1 0.179987 -0.000574 0.134607 0.112453 -0.000101 1.032468 0.0 +H H28 1 0.63643495 0.19467099 0.93557326 1 0.10119 -0.000933 0.116552 0.112884 -0.000285 1.007823 -0.001 +H H29 1 0.36357062 0.80531927 0.06442544 1 0.101272 -0.000933 0.116555 0.112845 -0.000285 1.007829 -0.001 +H H30 1 0.33447727 0.22460453 0.79583907 1 0.161192 -0.000763 0.118804 0.130152 -0.000211 1.052277 -0.001 +H H31 1 0.66552556 0.77538371 0.20416228 1 0.160987 -0.000763 0.118829 0.130183 -0.000211 1.052166 -0.001 +H H32 1 0.05350272 0.84973399 0.91849077 1 0.117192 -9.4e-05 0.110786 0.116818 0.000103 1.051941 0.0 +H H33 1 0.94649741 0.15026730 0.08150519 1 0.11721 -9.4e-05 0.110795 0.11683 0.000103 1.051953 0.0 +H H34 1 0.08544507 0.55658712 0.65149598 1 0.116881 -0.000378 0.109091 0.116842 -0.00027 1.033224 0.0 +H H35 1 0.91455075 0.44340812 0.34850211 1 0.116922 -0.000378 0.109119 0.116845 -0.00027 1.033254 0.0 +H H36 1 0.02654356 0.97045799 0.60391314 1 0.126643 -0.000251 0.110219 0.120174 -0.00017 1.046203 0.0 +H H37 1 0.97345261 0.02954128 0.39608221 1 0.126715 -0.000252 0.110204 0.120126 -0.00017 1.046201 0.0 +C C38 1 0.46580042 0.35333455 0.10793158 1 0.291773 -0.002389 -0.001782 -0.113443 -0.001306 3.921106 -0.002 +C C39 1 0.53420482 0.64666776 0.89206971 1 0.291777 -0.002389 -0.00183 -0.113433 -0.001306 3.921099 -0.002 +C C40 1 0.34514194 0.39545764 0.03144158 1 0.413108 0.001142 0.00095 -0.019818 0.001772 3.981329 0.001 +C C41 1 0.65486221 0.60454667 0.96855821 1 0.413157 0.001142 0.000862 -0.019867 0.001772 3.981427 0.001 +C C42 1 0.26967155 0.18744162 0.04490114 1 0.939405 0.002447 0.136163 0.085261 0.003014 3.889303 0.001 +C C43 1 0.73033131 0.81256269 0.95510084 1 0.939328 0.002447 0.136086 0.085091 0.003014 3.889436 0.001 +C C44 1 0.48770134 0.14104893 0.19829340 1 0.304876 -0.001004 -0.044357 -0.103158 -0.000616 3.889797 -0.001 +C C45 1 0.51230273 0.85895438 0.80170706 1 0.304761 -0.001005 -0.044335 -0.103249 -0.000616 3.88978 -0.001 +C C46 1 0.45713329 0.19505496 0.30845439 1 -0.055079 -0.000103 -0.016398 0.082856 -4.7e-05 3.970515 0.0 +C C47 1 0.54287468 0.80494937 0.69154502 1 -0.055566 -0.000103 -0.016457 0.082856 -4.7e-05 3.970528 0.0 +C C48 1 0.35907368 0.30451714 0.32503950 1 0.037509 4.7e-05 -0.098038 -0.138657 7.7e-05 4.015928 0.0 +C C49 1 0.64092640 0.69548415 0.67496114 1 0.037808 4.7e-05 -0.098034 -0.13862 7.7e-05 4.015991 0.0 +C C50 1 0.34097346 0.35625961 0.42784294 1 -0.090043 -0.000121 -0.096007 -0.140046 -6.6e-05 3.983077 0.0 +C C51 1 0.65902163 0.64374266 0.57215725 1 -0.090376 -0.000121 -0.09604 -0.140148 -6.6e-05 3.983014 0.0 +C C52 1 0.41829288 0.29864722 0.51648732 1 -0.045933 0.000163 -0.015252 0.088395 0.000195 3.975232 0.0 +C C53 1 0.58170221 0.70135504 0.48351287 1 -0.045764 0.000163 -0.015239 0.088382 0.000195 3.975279 0.0 +C C54 1 0.51219304 0.18645043 0.50010225 1 -0.096298 -0.000126 -0.095572 -0.132745 -5e-05 3.995182 0.0 +C C55 1 0.48780570 0.81354984 0.49989815 1 -0.096317 -0.000126 -0.095561 -0.132674 -5e-05 3.995152 0.0 +C C56 1 0.53153482 0.13549048 0.39717340 1 0.009768 1.8e-05 -0.096724 -0.135401 2.9e-05 3.996069 0.0 +C C57 1 0.46846168 0.86451380 0.60282868 1 0.010041 1.8e-05 -0.096684 -0.1353 2.9e-05 3.995976 0.0 +C C58 1 0.39365444 0.36093814 0.62541867 1 0.303655 -0.001105 -0.042376 -0.107763 -0.000664 3.890109 -0.001 +C C59 1 0.60634291 0.63906112 0.37458462 1 0.303628 -0.001105 -0.04225 -0.107612 -0.000664 3.889948 -0.001 +C C60 1 0.68413660 0.34575760 0.73377204 1 0.944055 0.003848 0.138367 0.083846 0.004738 3.891169 0.002 +C C61 1 0.31586316 0.65423967 0.26622899 1 0.94403 0.003848 0.13835 0.083795 0.004738 3.891199 0.002 +C C62 1 0.61578395 0.23875610 0.86146551 1 0.42666 0.000221 -0.008237 -0.037457 0.000608 4.019815 0.0 +C C63 1 0.38422169 0.76123516 0.13853407 1 0.426787 0.000221 -0.008244 -0.037432 0.000608 4.019877 0.0 +C C64 1 0.46664142 0.25294759 0.79402900 1 0.269587 -0.003216 -0.004024 -0.113603 -0.001723 3.909479 -0.002 +C C65 1 0.53336145 0.74704066 0.20597001 1 0.269644 -0.003216 -0.00401 -0.113644 -0.001723 3.909521 -0.002 +C C66 1 0.03567666 0.92548108 0.76594580 1 -0.042836 -0.004953 -0.019934 -0.038154 -0.003083 3.997921 -0.004 +C C67 1 0.96432084 0.07451920 0.23405135 1 -0.042266 -0.004952 -0.01993 -0.038127 -0.003083 3.998076 -0.004 +C C68 1 0.05407284 0.82487717 0.83364529 1 -0.033338 -0.000871 -0.073003 -0.108267 -0.000125 3.92538 -0.001 +C C69 1 0.94592839 0.17512212 0.16635218 1 -0.033495 -0.00087 -0.072986 -0.108192 -0.000125 3.925372 -0.001 +C C70 1 0.07217967 0.69201769 0.79326105 1 -0.003125 -0.008935 -0.019263 -0.04564 -0.005183 3.971021 -0.007 +C C71 1 0.92781518 0.30798157 0.20673807 1 -0.003106 -0.008933 -0.019296 -0.045767 -0.005182 3.971073 -0.007 +C C72 1 0.07683324 0.66027044 0.68451729 1 -0.056769 -0.000176 -0.065753 -0.090772 0.00014 3.89396 0.0 +C C73 1 0.92315893 0.33972680 0.31547979 1 -0.056209 -0.000175 -0.065801 -0.090762 0.000141 3.893921 0.0 +C C74 1 0.06198321 0.76125305 0.61693710 1 -0.021547 -0.000502 -0.015486 -0.046348 -0.000165 3.992496 0.0 +C C75 1 0.93801037 0.23874620 0.38306188 1 -0.022138 -0.000502 -0.015521 -0.046361 -0.000165 3.992632 0.0 +C C76 1 0.04088087 0.89354567 0.65752753 1 -0.018132 -0.000489 -0.07272 -0.100168 -7.6e-05 3.90478 0.0 +C C77 1 0.95911026 0.10645458 0.34247049 1 -0.018642 -0.000489 -0.072663 -0.100131 -7.5e-05 3.904802 0.0 +C C78 1 0.00937467 0.06450541 0.81183446 1 1.547411 0.003506 0.205473 0.555476 0.005262 4.170848 0.005 +C C79 1 0.99062919 0.93549490 0.18816259 1 1.547547 0.003506 0.205356 0.555319 0.005261 4.17112 0.005 +C C80 1 0.07693209 0.58607162 0.86839575 1 1.575511 -0.00543 0.212862 0.578191 -0.00408 4.193023 -0.006 +C C81 1 0.92306665 0.41392865 0.13160466 1 1.575354 -0.005429 0.212978 0.578456 -0.004079 4.19263 -0.006 +C C82 1 0.06192455 0.72596592 0.50058418 1 1.53092 -0.000245 0.234285 0.577719 -0.000121 4.124788 0.0 +C C83 1 0.93807612 0.27402633 0.49941260 1 1.530644 -0.000245 0.23427 0.57756 -0.000121 4.124663 0.0 +N N84 1 0.22376268 0.29125690 0.99236732 1 -1.212243 -0.054065 -0.356026 -0.299232 -0.031105 3.60848 -0.048 +N N85 1 0.77624128 0.70874541 0.00763461 1 -1.212357 -0.054064 -0.355939 -0.29912 -0.031106 3.608464 -0.048 +N N86 1 0.41637079 0.22116364 0.11564739 1 -1.236077 -0.001356 -0.249542 0.035521 -0.000296 3.783597 -0.001 +N N87 1 0.58363328 0.77883967 0.88435229 1 -1.236057 -0.001355 -0.24949 0.035683 -0.000296 3.783413 -0.001 +N N88 1 0.51197242 0.32105304 0.71383688 1 -1.238311 -0.00152 -0.246104 0.042549 -0.000465 3.790302 -0.001 +N N89 1 0.48802835 0.67894121 0.28616556 1 -1.238314 -0.00152 -0.246134 0.042592 -0.000465 3.79027 -0.001 +N N90 1 0.74959260 0.29671630 0.82286490 1 -1.195618 -0.064294 -0.357239 -0.277991 -0.03708 3.632883 -0.056 +N N91 1 0.25041202 0.70327797 0.17713483 1 -1.195482 -0.064295 -0.357285 -0.277972 -0.037079 3.632982 -0.056 +O O92 1 0.00654593 0.82502862 0.44393464 1 -1.15639 -0.000786 -0.332388 -0.493042 -0.000384 2.348492 0.0 +O O93 1 0.99344748 0.17496862 0.55606571 1 -1.156414 -0.000786 -0.332388 -0.492971 -0.000383 2.348498 0.0 +O O94 1 0.10485163 0.61854665 0.46103946 1 -1.161079 -0.000153 -0.27853 -0.488892 -4.8e-05 2.194801 0.0 +O O95 1 0.89514090 0.38145561 0.53896124 1 -1.160761 -0.000153 -0.278543 -0.488852 -4.8e-05 2.194407 0.0 +O O96 1 0.05730499 0.46394032 0.82539773 1 -1.135871 -0.09301 -0.309301 -0.531095 -0.050828 2.340821 -0.085 +O O97 1 0.94269263 0.53606195 0.17460351 1 -1.135738 -0.093014 -0.309286 -0.531125 -0.05083 2.340587 -0.085 +O O98 1 0.10227800 0.62440248 0.96744272 1 -1.169889 -0.03539 -0.31413 -0.569416 -0.019454 2.451099 -0.03 +O O99 1 0.89772234 0.37560182 0.03255744 1 -1.169881 -0.035387 -0.314249 -0.569636 -0.019453 2.451109 -0.03 +O O100 1 0.04914907 0.16656112 0.76557144 1 -1.161539 -0.077477 -0.304973 -0.553185 -0.042571 2.297322 -0.07 +O O101 1 0.95085851 0.83343820 0.23442592 1 -1.16157 -0.077478 -0.304966 -0.553138 -0.042571 2.297493 -0.07 +O O102 1 0.95260739 0.08177483 0.89892177 1 -1.143927 -0.06553 -0.293393 -0.514958 -0.036431 2.246229 -0.059 +O O103 1 0.04739781 0.91822648 0.10107630 1 -1.144057 -0.065524 -0.293266 -0.514827 -0.036428 2.246313 -0.059 diff --git a/qmof_database/relaxed_structures/qmof-534ec49.cif b/qmof_database/relaxed_structures/qmof-534ec49.cif new file mode 100644 index 0000000000000000000000000000000000000000..2f688d04522c55b375ff1c995a411721e96171eb --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-534ec49.cif @@ -0,0 +1,153 @@ +# generated using pymatgen +data_MnH8C12S2N2O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.57151711 +_cell_length_b 13.89839300 +_cell_length_c 13.89841711 +_cell_angle_alpha 70.88506042 +_cell_angle_beta 86.09770072 +_cell_angle_gamma 86.09871604 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural MnH8C12S2N2O5 +_chemical_formula_sum 'Mn4 H32 C48 S8 N8 O20' +_cell_volume 1740.84313385 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Mn Mn0 1 0.99999005 0.00000573 0.99999855 1 1.555327 4.537585 0.614993 1.078832 4.658679 2.276601 4.474 +Mn Mn1 1 0.50000458 0.00000042 0.99999936 1 1.555328 4.537601 0.615054 1.078994 4.658669 2.276474 4.474 +Mn Mn2 1 0.24999131 0.16725842 0.83275061 1 1.547349 4.535506 0.605027 1.106518 4.650983 2.245785 4.472 +Mn Mn3 1 0.74999935 0.83275074 0.16724717 1 1.547446 4.535495 0.605037 1.106373 4.650997 2.245908 4.472 +H H4 1 0.66973076 0.22005661 0.89028767 1 0.14776 0.000278 0.124384 0.103588 -0.000713 1.032253 0.0 +H H5 1 0.80796193 0.57470562 0.73287730 1 0.120826 0.00015 0.087988 0.090733 8.7e-05 1.096873 0.0 +H H6 1 0.99332420 0.43695633 0.79878108 1 0.09982 0.000263 0.103723 0.10183 -0.000126 1.017466 0.0 +H H7 1 0.58834371 0.72875803 0.97198098 1 0.117293 7.4e-05 0.115364 0.084648 -0.000578 0.99649 0.0 +H H8 1 0.82770365 0.94023256 0.73152741 1 0.116528 0.000229 0.111279 0.109726 -3e-05 1.010598 0.0 +H H9 1 0.75109040 0.85563294 0.61135008 1 0.107242 0.000178 0.100822 0.115478 7.3e-05 1.00744 0.0 +H H10 1 0.06215544 0.19154232 0.66387295 1 0.637841 0.001804 0.276532 0.336278 0.001047 1.02772 0.002 +H H11 1 0.22849639 0.17796826 0.64338268 1 0.603516 0.001608 0.314419 0.390134 0.00066 0.903934 0.001 +H H12 1 0.83023479 0.10971442 0.77994053 1 0.148034 0.000278 0.124333 0.103626 -0.000713 1.032267 0.0 +H H13 1 0.69203795 0.26713526 0.42528260 1 0.120925 0.00015 0.087907 0.090623 8.7e-05 1.096764 0.0 +H H14 1 0.50665852 0.20123169 0.56302597 1 0.099773 0.000263 0.103749 0.101779 -0.000125 1.017548 0.0 +H H15 1 0.91166474 0.02802073 0.27124348 1 0.117455 7.4e-05 0.115368 0.084685 -0.000578 0.996578 0.0 +H H16 1 0.67230537 0.26847129 0.05976809 1 0.116591 0.000229 0.111283 0.109688 -3e-05 1.01063 0.0 +H H17 1 0.74890613 0.38864958 0.14437334 1 0.107239 0.000178 0.100813 0.115457 7.3e-05 1.007436 0.0 +H H18 1 0.43784577 0.33613771 0.80846323 1 0.638116 0.001802 0.276496 0.336236 0.001046 1.027783 0.002 +H H19 1 0.27149381 0.35664037 0.82203547 1 0.603342 0.001607 0.314601 0.390572 0.000659 0.903618 0.001 +H H20 1 0.33025921 0.77994499 0.10972489 1 0.148147 0.000278 0.124377 0.103576 -0.000713 1.032319 0.0 +H H21 1 0.19202942 0.42529138 0.26713097 1 0.120793 0.00015 0.08799 0.090757 8.7e-05 1.096723 0.0 +H H22 1 0.00666602 0.56304219 0.20122530 1 0.09996 0.000263 0.103727 0.101846 -0.000126 1.017422 0.0 +H H23 1 0.41167017 0.27123050 0.02802624 1 0.11742 7.4e-05 0.115395 0.084683 -0.000578 0.996562 0.0 +H H24 1 0.17230181 0.05975749 0.26847248 1 0.116484 0.000229 0.11131 0.109843 -3e-05 1.010446 0.0 +H H25 1 0.24890849 0.14436170 0.38865001 1 0.107203 0.000178 0.100829 0.115478 7.3e-05 1.007448 0.0 +H H26 1 0.93784007 0.80845688 0.33612002 1 0.637778 0.001808 0.276478 0.336253 0.001049 1.02776 0.002 +H H27 1 0.77149899 0.82201718 0.35660406 1 0.603744 0.001608 0.314399 0.390144 0.00066 0.903927 0.001 +H H28 1 0.16976925 0.89028173 0.22005739 1 0.147814 0.000278 0.1243 0.103518 -0.000713 1.032295 0.0 +H H29 1 0.30797023 0.73286164 0.57471490 1 0.120994 0.00015 0.087928 0.090663 8.7e-05 1.096802 0.0 +H H30 1 0.49334750 0.79876673 0.43696824 1 0.099957 0.000264 0.103775 0.101868 -0.000125 1.017407 0.0 +H H31 1 0.08833082 0.97197624 0.72876245 1 0.117342 7.4e-05 0.115353 0.08467 -0.000578 0.996566 0.0 +H H32 1 0.32768987 0.73153028 0.94024065 1 0.116508 0.000229 0.111316 0.109808 -3e-05 1.010437 0.0 +H H33 1 0.25108808 0.61135125 0.85563857 1 0.107274 0.000178 0.100855 0.115495 7.3e-05 1.007401 0.0 +H H34 1 0.56215684 0.66386381 0.19154017 1 0.638324 0.001802 0.276519 0.336218 0.001047 1.027797 0.002 +H H35 1 0.72850877 0.64336117 0.17797224 1 0.603436 0.001607 0.314594 0.390484 0.000659 0.90361 0.001 +C C36 1 0.95375998 0.23330264 0.88489182 1 1.588132 0.02276 0.226687 0.601654 0.022343 4.18719 0.019 +C C37 1 0.84552841 0.31818320 0.84945044 1 -0.025523 0.002125 -0.019317 -0.098232 0.000955 3.974467 0.001 +C C38 1 0.70337047 0.29792280 0.85586050 1 0.510134 0.005036 0.05835 0.090085 0.00377 3.906225 0.003 +C C39 1 0.64198566 0.46758809 0.77505011 1 0.381865 0.004409 0.120623 0.206202 0.003618 4.01649 0.003 +C C40 1 0.78080758 0.49567935 0.76768579 1 0.047381 -0.000872 -0.096804 -0.177332 -0.000877 3.993433 -0.001 +C C41 1 0.88326976 0.41930910 0.80475346 1 -0.057936 0.005004 -0.060806 -0.01981 0.003648 3.936408 0.003 +C C42 1 0.63256737 0.74565827 0.73248329 1 0.454013 0.007665 0.112978 0.19346 0.006229 4.059775 0.005 +C C43 1 0.62675330 0.75776694 0.89244842 1 0.505681 0.00636 0.058262 0.105984 0.004691 3.933276 0.004 +C C44 1 0.71268425 0.84116661 0.86090185 1 0.045889 0.001523 -0.012656 -0.086041 -0.000168 3.949528 0.0 +C C45 1 0.75871722 0.87679701 0.75813805 1 -0.059198 0.008681 -0.060338 -0.019862 0.006377 3.933467 0.005 +C C46 1 0.71625343 0.82996057 0.69162413 1 -0.056291 -0.001994 -0.095593 -0.17897 -0.002053 3.976717 -0.002 +C C47 1 0.75691732 0.88812031 0.93546322 1 1.574033 0.037203 0.234279 0.609275 0.035311 4.158202 0.031 +C C48 1 0.54620144 0.11513268 0.76668744 1 1.587455 0.022773 0.226569 0.601351 0.022348 4.187495 0.019 +C C49 1 0.65443581 0.15055995 0.68180587 1 -0.026039 0.002124 -0.019324 -0.098236 0.000955 3.974285 0.001 +C C50 1 0.79660209 0.14414035 0.70207395 1 0.510033 0.005037 0.058351 0.089877 0.003771 3.906181 0.003 +C C51 1 0.85799830 0.22495599 0.53241131 1 0.382283 0.004409 0.120494 0.206076 0.003618 4.01661 0.003 +C C52 1 0.71918408 0.23232628 0.50431058 1 0.04747 -0.000873 -0.096793 -0.177267 -0.000878 3.993309 -0.001 +C C53 1 0.61670947 0.19525864 0.58067585 1 -0.058276 0.005007 -0.060738 -0.019614 0.00365 3.936288 0.003 +C C54 1 0.86743478 0.26752097 0.25434402 1 0.45389 0.007664 0.112973 0.193437 0.006228 4.059993 0.005 +C C55 1 0.87325158 0.10755292 0.24223745 1 0.505568 0.006361 0.058217 0.105846 0.004692 3.933446 0.004 +C C56 1 0.78732190 0.13909475 0.15883568 1 0.046191 0.001526 -0.012554 -0.085829 -0.000167 3.949301 0.0 +C C57 1 0.74128618 0.24185829 0.12320860 1 -0.059429 0.008681 -0.060465 -0.020048 0.006376 3.933635 0.005 +C C58 1 0.78374296 0.30837403 0.17004573 1 -0.056379 -0.001993 -0.095519 -0.178822 -0.002052 3.976582 -0.002 +C C59 1 0.74308642 0.06452423 0.11188300 1 1.574021 0.037223 0.234377 0.609407 0.035331 4.157735 0.031 +C C60 1 0.04622131 0.76670579 0.11510518 1 1.586763 0.022774 0.226418 0.601253 0.022346 4.187652 0.019 +C C61 1 0.15446135 0.68182220 0.15055870 1 -0.026108 0.002127 -0.01933 -0.098141 0.000957 3.974242 0.001 +C C62 1 0.29662598 0.70207646 0.14414607 1 0.509813 0.005035 0.058239 0.089839 0.003769 3.906345 0.003 +C C63 1 0.35800039 0.53240970 0.22495957 1 0.382356 0.004406 0.120488 0.206011 0.003616 4.01663 0.003 +C C64 1 0.21918038 0.50432148 0.23232351 1 0.047604 -0.000871 -0.09676 -0.177175 -0.000876 3.99319 -0.001 +C C65 1 0.11671803 0.58069477 0.19525340 1 -0.058114 0.005002 -0.06077 -0.019898 0.003647 3.936498 0.003 +C C66 1 0.36743071 0.25433183 0.26752266 1 0.454492 0.007665 0.11306 0.19348 0.006229 4.060006 0.005 +C C67 1 0.37325198 0.24222542 0.10755647 1 0.505852 0.006359 0.058209 0.105999 0.00469 3.933338 0.004 +C C68 1 0.28732662 0.15882038 0.13910026 1 0.04581 0.001526 -0.012575 -0.086013 -0.000167 3.949537 0.0 +C C69 1 0.24129027 0.12319380 0.24186294 1 -0.06006 0.008683 -0.060448 -0.020062 0.006377 3.933628 0.005 +C C70 1 0.28374877 0.17003102 0.30837826 1 -0.055806 -0.001993 -0.095648 -0.178979 -0.002052 3.976899 -0.002 +C C71 1 0.24308560 0.11187808 0.06452466 1 1.574259 0.03721 0.234365 0.609391 0.035319 4.158032 0.031 +C C72 1 0.45382581 0.88488008 0.23328743 1 1.586833 0.022815 0.226562 0.601278 0.022386 4.187151 0.019 +C C73 1 0.34557632 0.84944222 0.31817964 1 -0.025438 0.002128 -0.019242 -0.09776 0.000958 3.973718 0.001 +C C74 1 0.20340608 0.85585656 0.29792499 1 0.51007 0.005039 0.058381 0.08984 0.003773 3.906129 0.003 +C C75 1 0.14201201 0.77504015 0.46758779 1 0.382526 0.00441 0.120471 0.205932 0.00362 4.0166 0.003 +C C76 1 0.28082921 0.76767289 0.49568523 1 0.04778 -0.000873 -0.096672 -0.176982 -0.000877 3.993168 -0.001 +C C77 1 0.38329755 0.80474128 0.41931279 1 -0.059111 0.005009 -0.060884 -0.020134 0.003651 3.936534 0.003 +C C78 1 0.13256694 0.73247753 0.74566474 1 0.454392 0.007662 0.113028 0.193396 0.006227 4.060032 0.005 +C C79 1 0.12674386 0.89244559 0.75777014 1 0.505996 0.006358 0.058277 0.10603 0.00469 3.93332 0.004 +C C80 1 0.21266713 0.86090533 0.84117527 1 0.046241 0.001528 -0.0125 -0.086015 -0.000164 3.949411 0.0 +C C81 1 0.25870380 0.75814332 0.87680324 1 -0.059869 0.008681 -0.060497 -0.019992 0.006376 3.933451 0.005 +C C82 1 0.21624923 0.69162603 0.82996364 1 -0.056195 -0.001991 -0.095584 -0.178877 -0.002051 3.976728 -0.002 +C C83 1 0.25691145 0.93548646 0.88811757 1 1.57352 0.037223 0.234331 0.609343 0.035326 4.157811 0.031 +S S84 1 0.49806221 0.55446673 0.72920708 1 0.100535 0.003394 0.05014 -0.006623 0.002595 2.824344 0.001 +S S85 1 0.58760640 0.68483789 0.64406174 1 0.036254 0.003354 0.046271 -0.008144 0.002519 2.796789 0.001 +S S86 1 0.00193253 0.27079882 0.44554044 1 0.100235 0.003394 0.05017 -0.006567 0.002596 2.824211 0.001 +S S87 1 0.91239602 0.35594141 0.31516468 1 0.036431 0.003354 0.046299 -0.008146 0.00252 2.796783 0.001 +S S88 1 0.50192910 0.44553103 0.27080022 1 0.100273 0.003392 0.050151 -0.006611 0.002595 2.824307 0.001 +S S89 1 0.41238611 0.31515757 0.35594339 1 0.036019 0.003354 0.046269 -0.00812 0.002519 2.796792 0.001 +S S90 1 0.99807136 0.72919889 0.55446417 1 0.100022 0.003395 0.050166 -0.006545 0.002597 2.824032 0.001 +S S91 1 0.08760787 0.64405631 0.68484065 1 0.036199 0.003353 0.046291 -0.008131 0.002519 2.796704 0.001 +N N92 1 0.60332781 0.37100189 0.81906533 1 -1.253834 0.001688 -0.306348 -0.272497 0.000603 3.371941 0.001 +N N93 1 0.58942826 0.70900943 0.83009672 1 -1.223619 -0.000288 -0.325391 -0.307855 -0.001053 3.375467 -0.001 +N N94 1 0.89664667 0.18093653 0.62899720 1 -1.253856 0.001689 -0.306231 -0.272403 0.000603 3.372039 0.001 +N N95 1 0.91057632 0.16991065 0.29099059 1 -1.223761 -0.000287 -0.325403 -0.307823 -0.001052 3.375596 -0.001 +N N96 1 0.39666041 0.62899437 0.18094691 1 -1.253905 0.001689 -0.306182 -0.272262 0.000603 3.371935 0.001 +N N97 1 0.41057319 0.29097685 0.16991178 1 -1.224036 -0.000286 -0.325459 -0.307939 -0.001052 3.375589 -0.001 +N N98 1 0.10336472 0.81905885 0.37100426 1 -1.253498 0.00169 -0.306254 -0.272343 0.000604 3.372043 0.001 +N N99 1 0.08942331 0.83008785 0.70901754 1 -1.223931 -0.000286 -0.325479 -0.307927 -0.001051 3.375568 -0.001 +O O100 1 0.91020515 0.14336799 0.91906407 1 -1.200928 0.066683 -0.296603 -0.55471 0.047054 2.355385 0.029 +O O101 1 0.08178772 0.25631347 0.87546461 1 -1.200759 0.061308 -0.314603 -0.577796 0.042334 2.288257 0.026 +O O102 1 0.67230995 0.87953409 0.01464317 1 -1.232402 0.097089 -0.310967 -0.63084 0.073042 2.444803 0.035 +O O103 1 0.87187648 0.93132342 0.91777165 1 -1.181422 0.075743 -0.284012 -0.540781 0.055476 2.30749 0.042 +O O104 1 0.15769486 0.20502375 0.68256979 1 -1.254234 0.05196 -0.568705 -0.752216 0.038279 2.135409 0.023 +O O105 1 0.58977033 0.08095202 0.85661946 1 -1.200036 0.066658 -0.296642 -0.554686 0.047047 2.355165 0.029 +O O106 1 0.41816653 0.12456888 0.74369028 1 -1.200648 0.061314 -0.314469 -0.577516 0.042345 2.288705 0.026 +O O107 1 0.82768929 0.98534107 0.12045977 1 -1.232429 0.097091 -0.310981 -0.630901 0.073049 2.445036 0.035 +O O108 1 0.62813215 0.08223033 0.06867362 1 -1.181328 0.075749 -0.284096 -0.540931 0.055489 2.307231 0.042 +O O109 1 0.34229589 0.31745031 0.79498461 1 -1.25428 0.051946 -0.568876 -0.752693 0.038278 2.135178 0.023 +O O110 1 0.08974546 0.85664659 0.08092430 1 -1.199934 0.066672 -0.296521 -0.554524 0.047058 2.355647 0.029 +O O111 1 0.91820108 0.74367583 0.12452905 1 -1.200163 0.06128 -0.31439 -0.577503 0.04232 2.288324 0.026 +O O112 1 0.32769016 0.12047650 0.98533934 1 -1.232254 0.09708 -0.31092 -0.630853 0.073039 2.444937 0.035 +O O113 1 0.12812417 0.06867803 0.08221459 1 -1.18137 0.075732 -0.284081 -0.540867 0.055476 2.307478 0.042 +O O114 1 0.84231099 0.79497917 0.31740927 1 -1.254401 0.051976 -0.568619 -0.752161 0.038292 2.135504 0.023 +O O115 1 0.41028504 0.91908047 0.14334765 1 -1.199259 0.066697 -0.296579 -0.554617 0.047087 2.355622 0.029 +O O116 1 0.58185137 0.87542341 0.25630617 1 -1.201028 0.061357 -0.314492 -0.577532 0.042358 2.288867 0.026 +O O117 1 0.17231263 0.01467336 0.87952787 1 -1.23217 0.097086 -0.310943 -0.6309 0.073047 2.445221 0.035 +O O118 1 0.37187359 0.91778945 0.93131784 1 -1.181264 0.075739 -0.284116 -0.540933 0.055483 2.307251 0.042 +O O119 1 0.65770408 0.68256110 0.20500915 1 -1.254715 0.051963 -0.568886 -0.752562 0.038278 2.135201 0.023 diff --git a/qmof_database/relaxed_structures/qmof-5564e79.cif b/qmof_database/relaxed_structures/qmof-5564e79.cif new file mode 100644 index 0000000000000000000000000000000000000000..d4a327707f9c807ee448098f5e9a212b5f875bfd --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-5564e79.cif @@ -0,0 +1,257 @@ +# generated using pymatgen +data_ZnH12(C3N2)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.93056385 +_cell_length_b 12.40094105 +_cell_length_c 16.64446484 +_cell_angle_alpha 90.00014005 +_cell_angle_beta 95.04853325 +_cell_angle_gamma 89.99985145 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH12(C3N2)3 +_chemical_formula_sum 'Zn8 H96 C72 N48' +_cell_volume 2247.39250683 +_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 0.72703442 0.73642249 0.59558638 1 1.193885 0 0.737046 0.665248 0 2.506044 0 +Zn Zn1 1 0.77296328 0.23642057 0.90441350 1 1.193914 0 0.737058 0.665268 0 2.505931 0 +Zn Zn2 1 0.27296296 0.26357793 0.40441260 1 1.193917 0 0.737088 0.665308 0 2.506007 0 +Zn Zn3 1 0.22703593 0.76357743 0.09558798 1 1.194003 0 0.737069 0.66531 0 2.505987 0 +Zn Zn4 1 0.21059804 0.74344329 0.46257916 1 1.190228 0 0.743861 0.666639 0 2.518106 0 +Zn Zn5 1 0.28939999 0.24344013 0.03742013 1 1.190225 0 0.74383 0.666631 0 2.518071 0 +Zn Zn6 1 0.78940118 0.25656116 0.53741992 1 1.190184 0 0.743865 0.666722 0 2.51819 0 +Zn Zn7 1 0.71059830 0.75655707 0.96258130 1 1.190225 0 0.743848 0.666673 0 2.518011 0 +H H8 1 0.07292499 0.63139024 0.20320285 1 0.090993 0 0.099833 0.141273 0 1.03946 0 +H H9 1 0.42707426 0.13138922 0.29679631 1 0.091018 0 0.099833 0.141287 0 1.039457 0 +H H10 1 0.92707607 0.36861099 0.79679574 1 0.091035 0 0.09983 0.141313 0 1.039426 0 +H H11 1 0.57292127 0.86861120 0.70320616 1 0.091025 0 0.099836 0.141331 0 1.039458 0 +H H12 1 0.01076399 0.67242847 0.29316935 1 0.047748 0 0.10047 0.145988 0 1.001142 0 +H H13 1 0.48923607 0.17242541 0.20682993 1 0.047775 0 0.100487 0.146016 0 1.001107 0 +H H14 1 0.98923614 0.32757275 0.70682918 1 0.047743 0 0.100464 0.145993 0 1.001126 0 +H H15 1 0.51076038 0.82757501 0.79317320 1 0.047759 0 0.100463 0.145984 0 1.001107 0 +H H16 1 0.13085425 0.57576955 0.29703677 1 0.094474 0 0.100817 0.15264 0 1.010587 0 +H H17 1 0.36914515 0.07576836 0.20296289 1 0.094432 0 0.100848 0.152705 0 1.010567 0 +H H18 1 0.86914956 0.42423329 0.70296198 1 0.09441 0 0.100834 0.152683 0 1.01062 0 +H H19 1 0.63085130 0.92423206 0.79703963 1 0.094407 0 0.100858 0.1527 0 1.010606 0 +H H20 1 0.46987757 0.95975947 0.35515902 1 0.099597 0 0.117432 0.14896 0 0.978763 0 +H H21 1 0.03012171 0.45975886 0.14484074 1 0.099587 0 0.117413 0.14892 0 0.978801 0 +H H22 1 0.53012900 0.04023853 0.64483629 1 0.099718 0 0.117366 0.148905 0 0.978873 0 +H H23 1 0.96987659 0.54024156 0.85515829 1 0.099575 0 0.117422 0.148936 0 0.978851 0 +H H24 1 0.33871042 0.99360875 0.40559745 1 0.096717 0 0.109853 0.131572 0 0.986853 0 +H H25 1 0.16128876 0.49360687 0.09440296 1 0.096751 0 0.109866 0.131577 0 0.986829 0 +H H26 1 0.66129982 0.00639732 0.59439987 1 0.096772 0 0.10987 0.131605 0 0.986813 0 +H H27 1 0.83871045 0.50639436 0.90559732 1 0.096778 0 0.109821 0.13153 0 0.986798 0 +H H28 1 0.49902496 0.66758212 0.66817096 1 0.040973 0 0.097309 0.137501 0 1.032988 0 +H H29 1 0.00097266 0.16757897 0.83182819 1 0.040825 0 0.097292 0.137472 0 1.03297 0 +H H30 1 0.50096599 0.33241991 0.33182644 1 0.040849 0 0.09726 0.137445 0 1.033006 0 +H H31 1 0.99903114 0.83241580 0.16817296 1 0.04089 0 0.097275 0.137477 0 1.033011 0 +H H32 1 0.36099708 0.62912381 0.60997370 1 0.083179 0 0.101302 0.148607 0 1.013015 0 +H H33 1 0.13900064 0.12912134 0.89002599 1 0.083158 0 0.101306 0.148616 0 1.013095 0 +H H34 1 0.63899387 0.37088064 0.39002310 1 0.083033 0 0.101299 0.148626 0 1.012966 0 +H H35 1 0.86100224 0.87087504 0.10997511 1 0.083086 0 0.101286 0.148619 0 1.012986 0 +H H36 1 0.36244913 0.74466031 0.67212594 1 0.068021 0 0.105957 0.159157 0 0.986288 0 +H H37 1 0.13754828 0.24465602 0.82787394 1 0.068082 0 0.105981 0.159185 0 0.986186 0 +H H38 1 0.63754367 0.25534576 0.32786916 1 0.068074 0 0.105964 0.159187 0 0.986218 0 +H H39 1 0.86245552 0.75534117 0.17212721 1 0.068038 0 0.105953 0.159186 0 0.986288 0 +H H40 1 0.01359028 0.98888494 0.68807607 1 0.072427 0 0.101602 0.150056 0 0.995077 0 +H H41 1 0.48640463 0.48888787 0.81192351 1 0.07236 0 0.101593 0.15004 0 0.99509 0 +H H42 1 0.98641444 0.01111064 0.31192814 1 0.072508 0 0.101595 0.15003 0 0.995106 0 +H H43 1 0.51358907 0.51110932 0.18807525 1 0.072454 0 0.101585 0.149993 0 0.995066 0 +H H44 1 0.87059024 0.92169956 0.69799363 1 0.043756 0 0.093191 0.132743 0 1.019899 0 +H H45 1 0.62940511 0.42169924 0.80200645 1 0.043565 0 0.093208 0.132747 0 1.019862 0 +H H46 1 0.12941538 0.07829844 0.30201364 1 0.043828 0 0.093182 0.132683 0 1.019903 0 +H H47 1 0.37058584 0.57829956 0.19798974 1 0.043635 0 0.093163 0.132663 0 1.019897 0 +H H48 1 0.88018661 0.02735118 0.62648081 1 0.064048 0 0.095108 0.14071 0 1.0203 0 +H H49 1 0.61980981 0.52735022 0.87352042 1 0.064062 0 0.095099 0.140682 0 1.020281 0 +H H50 1 0.11981717 0.97265086 0.37352816 1 0.063923 0 0.095126 0.140713 0 1.020383 0 +H H51 1 0.38018390 0.47265019 0.12647533 1 0.063946 0 0.095109 0.1407 0 1.020405 0 +H H52 1 0.83726271 0.69738388 0.40301291 1 0.074058 0 0.109908 0.127657 0 0.981945 0 +H H53 1 0.66273939 0.19738926 0.09698353 1 0.073985 0 0.109892 0.127631 0 0.981987 0 +H H54 1 0.16274385 0.30261815 0.59698781 1 0.073979 0 0.109866 0.127609 0 0.98203 0 +H H55 1 0.33725707 0.80261600 0.90301479 1 0.074001 0 0.10989 0.127621 0 0.981972 0 +H H56 1 0.97682715 0.62477071 0.42318482 1 0.087543 0 0.114949 0.132242 0 1.00438 0 +H H57 1 0.52317422 0.12477393 0.07681746 1 0.087499 0 0.114931 0.132223 0 1.004396 0 +H H58 1 0.02317757 0.37523051 0.57681699 1 0.087596 0 0.114916 0.132225 0 1.004468 0 +H H59 1 0.47682407 0.87522729 0.92318698 1 0.087562 0 0.114944 0.13225 0 1.004457 0 +H H60 1 0.60979012 0.37767006 0.62825922 1 0.060996 0 0.100437 0.148278 0 1.013627 0 +H H61 1 0.89020995 0.87766607 0.87173805 1 0.060905 0 0.100415 0.148265 0 1.013673 0 +H H62 1 0.39021186 0.62233358 0.37173642 1 0.060904 0 0.100407 0.14823 0 1.013677 0 +H H63 1 0.10978650 0.12233274 0.12826327 1 0.060927 0 0.100432 0.148293 0 1.013651 0 +H H64 1 0.52292953 0.49040267 0.59036322 1 0.053713 0 0.101109 0.153086 0 0.982475 0 +H H65 1 0.97706748 0.99040022 0.90963648 1 0.053657 0 0.101117 0.15312 0 0.982499 0 +H H66 1 0.47706233 0.50959775 0.40963723 1 0.053755 0 0.101165 0.153165 0 0.98247 0 +H H67 1 0.02292989 0.00959859 0.09036429 1 0.053613 0 0.101108 0.153098 0 0.982492 0 +H H68 1 0.63173761 0.50615875 0.67527827 1 0.083265 0 0.099037 0.143053 0 1.023225 0 +H H69 1 0.86825980 0.00615635 0.82472057 1 0.083276 0 0.099033 0.143062 0 1.023199 0 +H H70 1 0.36826161 0.49384328 0.32471780 1 0.083194 0 0.099033 0.143066 0 1.023202 0 +H H71 1 0.13174033 0.99384165 0.17527917 1 0.083258 0 0.099021 0.143057 0 1.023187 0 +H H72 1 0.59662832 0.67946832 0.24764708 1 0.036317 0 0.082035 0.111149 0 1.032401 0 +H H73 1 0.90337934 0.17946722 0.25235025 1 0.036256 0 0.082038 0.11115 0 1.032444 0 +H H74 1 0.40336998 0.32053371 0.75234894 1 0.035997 0 0.081985 0.111124 0 1.032429 0 +H H75 1 0.09663825 0.82053240 0.74764871 1 0.03604 0 0.081982 0.111091 0 1.03244 0 +H H76 1 0.58740722 0.77178485 0.32876397 1 0.026032 0 0.079836 0.108016 0 1.036728 0 +H H77 1 0.91259926 0.27178668 0.17123527 1 0.026 0 0.079813 0.107939 0 1.036726 0 +H H78 1 0.41259934 0.22821154 0.67123494 1 0.025989 0 0.079827 0.107943 0 1.036705 0 +H H79 1 0.08740822 0.72821777 0.82876550 1 0.026034 0 0.07983 0.107943 0 1.036736 0 +H H80 1 0.73159953 0.74102970 0.29373431 1 -0.020854 0 0.075532 0.09317 0 1.039185 0 +H H81 1 0.76840612 0.24102875 0.20626422 1 -0.020778 0 0.075506 0.093104 0 1.039216 0 +H H82 1 0.26840153 0.25896346 0.70626067 1 -0.021052 0 0.075533 0.093142 0 1.039239 0 +H H83 1 0.23160411 0.75896280 0.79373611 1 -0.021121 0 0.075556 0.093144 0 1.039161 0 +H H84 1 0.65972753 0.82438856 0.15737291 1 0.047928 0 0.084168 0.073081 0 1.026105 0 +H H85 1 0.84027881 0.32438386 0.34262761 1 0.04796 0 0.084131 0.073071 0 1.02606 0 +H H86 1 0.34027720 0.17561590 0.84262709 1 0.047948 0 0.084133 0.073042 0 1.026041 0 +H H87 1 0.15972683 0.67560930 0.65737425 1 0.047982 0 0.084133 0.073061 0 1.026034 0 +H H88 1 0.52034139 0.85771850 0.19400093 1 0.097631 0 0.087822 0.086233 0 1.01967 0 +H H89 1 0.97966119 0.35771821 0.30600003 1 0.097661 0 0.087834 0.08628 0 1.019715 0 +H H90 1 0.47966150 0.14228433 0.80599956 1 0.097833 0 0.08783 0.086241 0 1.01973 0 +H H91 1 0.02033986 0.64228544 0.69400096 1 0.097862 0 0.087816 0.086256 0 1.019725 0 +H H92 1 0.67335128 0.01409687 0.19431874 1 0.035563 0 0.084218 0.070164 0 1.031062 0 +H H93 1 0.82664854 0.51409200 0.30568624 1 0.035523 0 0.084216 0.070125 0 1.031023 0 +H H94 1 0.32665160 0.98590678 0.80568356 1 0.035565 0 0.084201 0.070139 0 1.031068 0 +H H95 1 0.17334055 0.48590197 0.69431825 1 0.035604 0 0.08423 0.070202 0 1.031057 0 +H H96 1 0.70716844 0.92348133 0.36808179 1 0.073577 0 0.084505 0.126811 0 1.061475 0 +H H97 1 0.79283303 0.42348653 0.13192223 1 0.072915 0 0.084532 0.126903 0 1.061457 0 +H H98 1 0.29283169 0.07651425 0.63192035 1 0.072885 0 0.084518 0.126863 0 1.061473 0 +H H99 1 0.20717720 0.57651631 0.86808050 1 0.072929 0 0.084445 0.126712 0 1.061532 0 +H H100 1 0.74530745 0.05970081 0.33386343 1 0.048219 0 0.08119 0.119432 0 1.076974 0 +H H101 1 0.75469408 0.55970532 0.16614234 1 0.048345 0 0.081223 0.119481 0 1.076898 0 +H H102 1 0.25469726 0.94029799 0.66614258 1 0.048307 0 0.081187 0.119423 0 1.077052 0 +H H103 1 0.24531064 0.44029510 0.83385947 1 0.048334 0 0.081147 0.119377 0 1.077073 0 +C C104 1 0.09591904 0.64993165 0.26699148 1 -0.089435 0 -0.234585 -0.472124 0 3.937687 0 +C C105 1 0.40408016 0.14993048 0.23300831 1 -0.089299 0 -0.234626 -0.472226 0 3.937715 0 +C C106 1 0.90408109 0.35007119 0.73300705 1 -0.089161 0 -0.234601 -0.47223 0 3.93778 0 +C C107 1 0.59591629 0.85007075 0.76699422 1 -0.089323 0 -0.234633 -0.472249 0 3.937841 0 +C C108 1 0.18729970 0.73867241 0.27593353 1 0.97131 0 0.211556 0.376836 0 4.02213 0 +C C109 1 0.31270109 0.23867141 0.22406651 1 0.97112 0 0.211573 0.376816 0 4.022069 0 +C C110 1 0.81270227 0.26133285 0.72406571 1 0.970938 0 0.211582 0.376847 0 4.022078 0 +C C111 1 0.68729536 0.76132739 0.77593541 1 0.971086 0 0.21153 0.376814 0 4.022285 0 +C C112 1 0.31627715 0.85787942 0.32567226 1 0.975002 0 0.210167 0.327141 0 4.017101 0 +C C113 1 0.18372332 0.35787937 0.17432858 1 0.975008 0 0.210161 0.327187 0 4.017106 0 +C C114 1 0.68372481 0.14212503 0.67432938 1 0.975017 0 0.210239 0.327248 0 4.017295 0 +C C115 1 0.81627497 0.64212186 0.82567345 1 0.974933 0 0.21018 0.327262 0 4.017171 0 +C C116 1 0.39325170 0.92562187 0.38510444 1 -0.019076 0 -0.139335 -0.330432 0 3.936864 0 +C C117 1 0.10674766 0.42562099 0.11489646 1 -0.019063 0 -0.139315 -0.330352 0 3.936786 0 +C C118 1 0.60675210 0.07438096 0.61489491 1 -0.019105 0 -0.139302 -0.330447 0 3.936699 0 +C C119 1 0.89325156 0.57438023 0.88510142 1 -0.019056 0 -0.13925 -0.330329 0 3.936643 0 +C C120 1 0.44403761 0.86462011 0.45801930 1 0.992164 0 0.211692 0.338486 0 4.009375 0 +C C121 1 0.05596193 0.36461911 0.04197970 1 0.992203 0 0.211617 0.338363 0 4.009492 0 +C C122 1 0.55596345 0.13538192 0.54197689 1 0.992259 0 0.211699 0.338531 0 4.009399 0 +C C123 1 0.94404188 0.63538212 0.95801965 1 0.992296 0 0.211682 0.338482 0 4.009481 0 +C C124 1 0.45254425 0.76588826 0.56460055 1 0.973003 0 0.213549 0.382604 0 4.006703 0 +C C125 1 0.04745310 0.26588614 0.93539937 1 0.972962 0 0.213611 0.382752 0 4.006548 0 +C C126 1 0.54745313 0.23411378 0.43539723 1 0.972962 0 0.213603 0.382763 0 4.006639 0 +C C127 1 0.95254795 0.73411024 0.06460102 1 0.973041 0 0.213613 0.382683 0 4.006741 0 +C C128 1 0.41747579 0.69784357 0.63234087 1 -0.043675 0 -0.23233 -0.472747 0 3.937235 0 +C C129 1 0.08252266 0.19783954 0.86765899 1 -0.04357 0 -0.232329 -0.472754 0 3.937041 0 +C C130 1 0.58251700 0.30216007 0.36765603 1 -0.043534 0 -0.232245 -0.472734 0 3.93702 0 +C C131 1 0.91748022 0.80215523 0.13234331 1 -0.043514 0 -0.232309 -0.472795 0 3.937202 0 +C C132 1 0.92934403 0.95819665 0.65519982 1 -0.068104 0 -0.232685 -0.456473 0 3.931305 0 +C C133 1 0.57065215 0.45819742 0.84480097 1 -0.067844 0 -0.232697 -0.456513 0 3.9312 0 +C C134 1 0.07065884 0.04180135 0.34480728 1 -0.068039 0 -0.23269 -0.456406 0 3.931379 0 +C C135 1 0.42934156 0.54179897 0.15519538 1 -0.067934 0 -0.23264 -0.456339 0 3.931316 0 +C C136 1 0.96101599 0.87859046 0.59364598 1 0.974825 0 0.211622 0.382657 0 4.009574 0 +C C137 1 0.53898040 0.37858827 0.90635408 1 0.974746 0 0.211724 0.382889 0 4.009211 0 +C C138 1 0.03898597 0.12140996 0.40635806 1 0.974794 0 0.211642 0.382689 0 4.009534 0 +C C139 1 0.46101422 0.62140489 0.09364414 1 0.974783 0 0.211684 0.38272 0 4.009489 0 +C C140 1 0.94774057 0.74991945 0.50661175 1 1.037001 0 0.218677 0.347945 0 3.992366 0 +C C141 1 0.55225710 0.24992236 0.99338635 1 1.037725 0 0.218668 0.347892 0 3.992665 0 +C C142 1 0.05226415 0.25008016 0.49339066 1 1.037698 0 0.218716 0.347922 0 3.9925 0 +C C143 1 0.44773661 0.75007564 0.00661060 1 1.037858 0 0.218648 0.347891 0 3.992577 0 +C C144 1 0.90023510 0.66156967 0.45138997 1 0.013736 0 -0.136707 -0.330433 0 3.982021 0 +C C145 1 0.59976709 0.16157342 0.04861062 1 0.013205 0 -0.13665 -0.330325 0 3.98194 0 +C C146 1 0.09976962 0.33842752 0.54861184 1 0.013074 0 -0.136661 -0.330408 0 3.982013 0 +C C147 1 0.40023120 0.83842780 0.95139021 1 0.013035 0 -0.136701 -0.330416 0 3.98206 0 +C C148 1 0.83471236 0.57343537 0.49122534 1 0.973283 0 0.210792 0.33735 0 4.01433 0 +C C149 1 0.66528824 0.07343400 0.00877259 1 0.97336 0 0.21077 0.33725 0 4.014455 0 +C C150 1 0.16528778 0.42656747 0.50877139 1 0.973388 0 0.210785 0.337358 0 4.014214 0 +C C151 1 0.33471189 0.92656399 0.99122955 1 0.9739 0 0.210789 0.337394 0 4.014335 0 +C C152 1 0.71099338 0.49016130 0.56317619 1 0.993721 0 0.210691 0.375846 0 4.022551 0 +C C153 1 0.78900363 0.99015856 0.93682231 1 0.993438 0 0.210735 0.37595 0 4.022412 0 +C C154 1 0.28899758 0.50984234 0.43681640 1 0.993446 0 0.21077 0.375873 0 4.022527 0 +C C155 1 0.21099283 0.00984025 0.06317781 1 0.99369 0 0.210717 0.375932 0 4.022446 0 +C C156 1 0.61372769 0.46458199 0.61720670 1 -0.055745 0 -0.231837 -0.464003 0 3.931895 0 +C C157 1 0.88627307 0.96457724 0.88279198 1 -0.055612 0 -0.231817 -0.464064 0 3.931946 0 +C C158 1 0.38626969 0.53542085 0.38278927 1 -0.055625 0 -0.231888 -0.464079 0 3.93198 0 +C C159 1 0.11372707 0.03542076 0.11720716 1 -0.055614 0 -0.231837 -0.464093 0 3.931947 0 +C C160 1 0.63391087 0.75479164 0.27425968 1 -0.059017 0 -0.249787 -0.342829 0 3.951682 0 +C C161 1 0.86609291 0.25479134 0.22574117 1 -0.059027 0 -0.24972 -0.342641 0 3.951742 0 +C C162 1 0.36608926 0.24520797 0.72574006 1 -0.05848 0 -0.249727 -0.34268 0 3.951647 0 +C C163 1 0.13391457 0.74520666 0.77426080 1 -0.058629 0 -0.249724 -0.342565 0 3.951541 0 +C C164 1 0.61876643 0.84646847 0.21316790 1 -0.069407 0 -0.174432 -0.116762 0 4.009896 0 +C C165 1 0.88123709 0.34646914 0.28683189 1 -0.0695 0 -0.174432 -0.1169 0 4.010045 0 +C C166 1 0.38123737 0.15353114 0.78683205 1 -0.069684 0 -0.174414 -0.11676 0 4.009937 0 +C C167 1 0.11876395 0.65352967 0.71316970 1 -0.069537 0 -0.174398 -0.116803 0 4.009987 0 +C C168 1 0.67003031 0.95330148 0.24186257 1 -0.070029 0 -0.104748 -0.017945 0 4.013885 0 +C C169 1 0.82996649 0.45329895 0.25813883 1 -0.070046 0 -0.104758 -0.017784 0 4.013944 0 +C C170 1 0.32997165 0.04669975 0.75814028 1 -0.069959 0 -0.104707 -0.017872 0 4.013838 0 +C C171 1 0.17002262 0.54669583 0.74185966 1 -0.070172 0 -0.104894 -0.01821 0 4.013914 0 +C C172 1 0.70932076 0.97984874 0.31779493 1 -0.148101 0 -0.204967 -0.351728 0 3.91529 0 +C C173 1 0.79067872 0.47984846 0.18220848 1 -0.147502 0 -0.205005 -0.351925 0 3.915399 0 +C C174 1 0.29067845 0.02015087 0.68220716 1 -0.147518 0 -0.204983 -0.351802 0 3.915327 0 +C C175 1 0.20932967 0.52014470 0.81779414 1 -0.147509 0 -0.204743 -0.351397 0 3.915049 0 +N N176 1 0.88198754 0.80110928 0.56042999 1 -1.263901 0 -0.365079 -0.423818 0 3.427152 0 +N N177 1 0.61800722 0.30110783 0.93956983 1 -1.263832 0 -0.365166 -0.423891 0 3.427235 0 +N N178 1 0.11801442 0.19888953 0.43957346 1 -1.263954 0 -0.365135 -0.423819 0 3.427259 0 +N N179 1 0.38198556 0.69888775 0.06042887 1 -1.263995 0 -0.365131 -0.423834 0 3.427152 0 +N N180 1 0.06880771 0.87604323 0.56279916 1 -0.687665 0 -0.244425 -0.280423 0 3.13404 0 +N N181 1 0.43118750 0.37604187 0.93720083 1 -0.687623 0 -0.244408 -0.280455 0 3.133959 0 +N N182 1 0.93119241 0.12396122 0.43720298 1 -0.687542 0 -0.244329 -0.280346 0 3.134042 0 +N N183 1 0.56880804 0.62395694 0.06279803 1 -0.687656 0 -0.244404 -0.280393 0 3.134182 0 +N N184 1 0.05979064 0.79348893 0.50725046 1 -0.842384 0 -0.272856 -0.257187 0 3.590405 0 +N N185 1 0.44020755 0.29348853 0.99274955 1 -0.842465 0 -0.27289 -0.257219 0 3.590449 0 +N N186 1 0.94021132 0.20651390 0.49275359 1 -0.842478 0 -0.27299 -0.257341 0 3.590398 0 +N N187 1 0.55978891 0.70650866 0.00724816 1 -0.842432 0 -0.27287 -0.257244 0 3.590568 0 +N N188 1 0.74662384 0.59065280 0.54342840 1 -1.26908 0 -0.369079 -0.431246 0 3.442027 0 +N N189 1 0.75337425 0.09065109 0.95657123 1 -1.269083 0 -0.369036 -0.431183 0 3.442055 0 +N N190 1 0.25337262 0.40934843 0.45656811 1 -1.26908 0 -0.369042 -0.431196 0 3.44202 0 +N N191 1 0.24662496 0.90934771 0.04343085 1 -1.269115 0 -0.369099 -0.431285 0 3.442086 0 +N N192 1 0.85377237 0.46963756 0.47826804 1 -0.691681 0 -0.242686 -0.275624 0 3.188999 0 +N N193 1 0.64622806 0.96963861 0.02173360 1 -0.691742 0 -0.242665 -0.275571 0 3.188974 0 +N N194 1 0.14622776 0.53036286 0.52173230 1 -0.691698 0 -0.242682 -0.275631 0 3.188907 0 +N N195 1 0.35377115 0.03036019 0.97826848 1 -0.692153 0 -0.242633 -0.275626 0 3.188996 0 +N N196 1 0.77467447 0.41664900 0.52477246 1 -0.832609 0 -0.274594 -0.279774 0 3.567631 0 +N N197 1 0.72532366 0.91664895 0.97522717 1 -0.832282 0 -0.27468 -0.279889 0 3.567537 0 +N N198 1 0.22532199 0.58335222 0.47522585 1 -0.832376 0 -0.27468 -0.279804 0 3.567528 0 +N N199 1 0.27467371 0.08335066 0.02477301 1 -0.832594 0 -0.27462 -0.2798 0 3.567589 0 +N N200 1 0.56683775 0.79872674 0.55322149 1 -0.814519 0 -0.277772 -0.281168 0 3.577339 0 +N N201 1 0.93316161 0.29872701 0.94677860 1 -0.814591 0 -0.277804 -0.281223 0 3.577342 0 +N N202 1 0.43316054 0.20127367 0.44677694 1 -0.814629 0 -0.277813 -0.281273 0 3.577282 0 +N N203 1 0.06683944 0.70127098 0.05322119 1 -0.814623 0 -0.277814 -0.281275 0 3.577301 0 +N N204 1 0.56197243 0.86189926 0.48472654 1 -0.71846 0 -0.244655 -0.282365 0 3.166959 0 +N N205 1 0.93802645 0.36189810 0.01527421 1 -0.718468 0 -0.244607 -0.282294 0 3.167018 0 +N N206 1 0.43803137 0.13810196 0.51527341 1 -0.718391 0 -0.244674 -0.282361 0 3.167062 0 +N N207 1 0.06197092 0.63810070 0.98472416 1 -0.71858 0 -0.244688 -0.282347 0 3.167149 0 +N N208 1 0.37233540 0.80602956 0.50560112 1 -1.276716 0 -0.370305 -0.422433 0 3.441738 0 +N N209 1 0.12766276 0.30602665 0.99439831 1 -1.276683 0 -0.370325 -0.422537 0 3.441755 0 +N N210 1 0.62766382 0.19397409 0.49439616 1 -1.276757 0 -0.370366 -0.422606 0 3.441784 0 +N N211 1 0.87233829 0.69397215 0.00560148 1 -1.27672 0 -0.370305 -0.422483 0 3.4418 0 +N N212 1 0.23318167 0.78233609 0.34693137 1 -1.248548 0 -0.370911 -0.445771 0 3.483357 0 +N N213 1 0.26681717 0.28233497 0.15306804 1 -1.248538 0 -0.37096 -0.445847 0 3.483251 0 +N N214 1 0.76681662 0.21766836 0.65306706 1 -1.248589 0 -0.370965 -0.44586 0 3.483535 0 +N N215 1 0.73318021 0.71766545 0.84693094 1 -1.248612 0 -0.370891 -0.445785 0 3.483599 0 +N N216 1 0.32100908 0.86326114 0.24639547 1 -0.69099 0 -0.240387 -0.271126 0 3.175412 0 +N N217 1 0.17899046 0.36326135 0.25360413 1 -0.691008 0 -0.240395 -0.271199 0 3.175405 0 +N N218 1 0.67899198 0.13674009 0.75360192 1 -0.690958 0 -0.24044 -0.27121 0 3.175522 0 +N N219 1 0.82100600 0.63673987 0.74639359 1 -0.690821 0 -0.240407 -0.271256 0 3.175331 0 +N N220 1 0.23867668 0.78664361 0.21493581 1 -0.83495 0 -0.273086 -0.275889 0 3.558864 0 +N N221 1 0.26132398 0.28664293 0.28506371 1 -0.834922 0 -0.273081 -0.275802 0 3.558746 0 +N N222 1 0.76132437 0.21335762 0.78506398 1 -0.834899 0 -0.273057 -0.27583 0 3.558762 0 +N N223 1 0.73867156 0.71335829 0.71493636 1 -0.834908 0 -0.273077 -0.275857 0 3.558939 0 diff --git a/qmof_database/relaxed_structures/qmof-55931fb.cif b/qmof_database/relaxed_structures/qmof-55931fb.cif new file mode 100644 index 0000000000000000000000000000000000000000..555476433677d6a0ae1de75906c2bc1d2466f6ff --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-55931fb.cif @@ -0,0 +1,112 @@ +# generated using pymatgen +data_CdH16C26S2(N7O3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.46075906 +_cell_length_b 8.67500437 +_cell_length_c 13.05738362 +_cell_angle_alpha 104.22026031 +_cell_angle_beta 101.64756782 +_cell_angle_gamma 102.43354359 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH16C26S2(N7O3)2 +_chemical_formula_sum 'Cd1 H16 C26 S2 N14 O6' +_cell_volume 770.47247620 +_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 +Cd Cd0 1 0.99999981 0.00000119 0.49999978 1 0 1.050261 0 1.73234 0 0 0.832949 0 2.188457 0 0 0.889796 0 2.140264 0 0 0.790487 0.792645 0 2.22133 0 +H H1 1 0.50186599 0.46787038 0.30364213 1 0 0.112072 0 0.946652 0 0 0.118396 0 1.014911 0 0 0.121934 0 1.011171 0 0 0.111434 0.115841 0 1.017498 0 +H H2 1 0.49813363 0.53212894 0.69635922 1 0 0.112007 0 0.946696 0 0 0.11838 0 1.014896 0 0 0.121917 0 1.011158 0 0 0.111423 0.115824 0 1.017484 0 +H H3 1 0.60678052 0.23452919 0.34984501 1 0 0.118423 0 0.95018 0 0 0.12223 0 1.017714 0 0 0.125783 0 1.016086 0 0 0.109149 0.11965 0 1.019057 0 +H H4 1 0.39321553 0.76546762 0.65015170 1 0 0.118432 0 0.950182 0 0 0.122232 0 1.017732 0 0 0.125783 0 1.016115 0 0 0.109128 0.119653 0 1.019074 0 +H H5 1 0.42187848 0.06896672 0.44621830 1 0 0.082597 0 0.949254 0 0 0.088446 0 1.020399 0 0 0.09109 0 1.017427 0 0 0.111413 0.086437 0 1.022631 0 +H H6 1 0.57811623 0.93103010 0.55378057 1 0 0.082616 0 0.949222 0 0 0.088483 0 1.020338 0 0 0.091126 0 1.017366 0 0 0.111421 0.086441 0 1.022607 0 +H H7 1 0.03786817 0.35102494 0.44973456 1 0 0.089005 0 0.976948 0 0 0.088388 0 1.056057 0 0 0.092287 0 1.051875 0 0 0.117386 0.085541 0 1.05896 0 +H H8 1 0.96213400 0.64897809 0.55026691 1 0 0.089074 0 0.976953 0 0 0.088414 0 1.056116 0 0 0.092329 0 1.051919 0 0 0.117401 0.085566 0 1.059021 0 +H H9 1 0.13556276 0.88792542 0.98911362 1 0 0.100439 0 0.944062 0 0 0.114924 0 0.997713 0 0 0.118097 0 0.99629 0 0 0.10414 0.112591 0 0.998953 0 +H H10 1 0.86443997 0.11207512 0.01088598 1 0 0.100436 0 0.944075 0 0 0.114894 0 0.997754 0 0 0.118097 0 0.996295 0 0 0.104136 0.11256 0 0.998993 0 +H H11 1 0.16884980 0.83697549 0.79929520 1 0 0.080789 0 0.972788 0 0 0.081877 0 1.046668 0 0 0.085643 0 1.042935 0 0 0.105198 0.079078 0 1.049392 0 +H H12 1 0.83115292 0.16302505 0.20070363 1 0 0.080848 0 0.972839 0 0 0.08194 0 1.046708 0 0 0.085703 0 1.042973 0 0 0.10524 0.079142 0 1.04943 0 +H H13 1 0.33861278 0.41410339 0.80877783 1 0 0.076951 0 0.94142 0 0 0.082598 0 1.009355 0 0 0.085028 0 1.007643 0 0 0.108241 0.080779 0 1.010657 0 +H H14 1 0.66138644 0.58589468 0.19122327 1 0 0.076943 0 0.941467 0 0 0.08261 0 1.009381 0 0 0.08504 0 1.007667 0 0 0.108242 0.080792 0 1.010683 0 +H H15 1 0.30613489 0.44388681 0.99772639 1 0 0.115275 0 0.945078 0 0 0.123873 0 1.006495 0 0 0.127435 0 1.005177 0 0 0.110143 0.121354 0 1.007432 0 +H H16 1 0.69385766 0.55610753 0.00227260 1 0 0.115341 0 0.944988 0 0 0.123876 0 1.006487 0 0 0.127438 0 1.00517 0 0 0.110164 0.121357 0 1.007424 0 +C C17 1 0.19842793 0.57097232 0.36020053 1 0 0.256578 0 3.725559 0 0 0.217752 0 4.001653 0 0 0.231292 0 4.015898 0 0 0.233925 0.201674 0 3.990915 0 +C C18 1 0.80157777 0.42903318 0.63980174 1 0 0.256688 0 3.725669 0 0 0.217845 0 4.001762 0 0 0.231394 0 4.015999 0 0 0.233913 0.201703 0 3.991014 0 +C C19 1 0.19381207 0.68633498 0.11954013 1 0 0.134458 0 3.719761 0 0 0.119385 0 4.017464 0 0 0.131168 0 4.028089 0 0 0.148079 0.110823 0 4.01322 0 +C C20 1 0.80618872 0.31366804 0.88045965 1 0 0.134546 0 3.719613 0 0 0.119417 0 4.017369 0 0 0.131198 0 4.027994 0 0 0.148048 0.110846 0 4.013146 0 +C C21 1 0.12463633 0.76706384 0.29448963 1 0 0.211856 0 3.777452 0 0 0.176007 0 4.075039 0 0 0.190641 0 4.090082 0 0 0.227022 0.159604 0 4.063811 0 +C C22 1 0.87536446 0.23293918 0.70551092 1 0 0.21205 0 3.777517 0 0 0.176179 0 4.07509 0 0 0.190824 0 4.090121 0 0 0.227073 0.159725 0 4.063839 0 +C C23 1 0.26241011 0.42895886 0.37497618 1 0 -0.044047 0 3.799285 0 0 -0.021315 0 4.035682 0 0 -0.029642 0 4.060795 0 0 -0.002156 -0.016385 0 4.020467 0 +C C24 1 0.73759343 0.57104417 0.62502622 1 0 -0.044194 0 3.799467 0 0 -0.021439 0 4.035862 0 0 -0.029766 0 4.06098 0 0 -0.002188 -0.016501 0 4.020638 0 +C C25 1 0.42184385 0.39329010 0.34419847 1 0 -0.028824 0 3.670804 0 0 -0.061358 0 3.923447 0 0 -0.056683 0 3.939957 0 0 -0.062726 -0.063907 0 3.911793 0 +C C26 1 0.57815754 0.60671045 0.65580328 1 0 -0.028717 0 3.6708 0 0 -0.061287 0 3.923444 0 0 -0.05661 0 3.939951 0 0 -0.062735 -0.063836 0 3.91179 0 +C C27 1 0.48028081 0.26224300 0.36970836 1 0 -0.112232 0 3.735603 0 0 -0.125844 0 3.998699 0 0 -0.133644 0 4.020468 0 0 -0.082031 -0.120878 0 3.983921 0 +C C28 1 0.51971977 0.73775507 0.63029213 1 0 -0.112289 0 3.735599 0 0 -0.125905 0 3.998712 0 0 -0.13371 0 4.020481 0 0 -0.081995 -0.120936 0 3.983923 0 +C C29 1 0.37815591 0.17093178 0.42393794 1 0 0.12543 0 3.704418 0 0 0.087546 0 3.966741 0 0 0.095408 0 3.984985 0 0 0.039663 0.082571 0 3.954119 0 +C C30 1 0.62184155 0.82906505 0.57606200 1 0 0.125474 0 3.70445 0 0 0.087593 0 3.966731 0 0 0.095457 0 3.984971 0 0 0.039682 0.08264 0 3.954119 0 +C C31 1 0.16499975 0.32864596 0.42700644 1 0 0.116961 0 3.645607 0 0 0.079876 0 3.890766 0 0 0.087356 0 3.907669 0 0 0.053347 0.075331 0 3.878828 0 +C C32 1 0.83500202 0.67135582 0.57299402 1 0 0.11699 0 3.64562 0 0 0.07988 0 3.890865 0 0 0.087357 0 3.907737 0 0 0.053362 0.075332 0 3.878929 0 +C C33 1 0.21663988 0.66817298 0.00915629 1 0 0.069904 0 3.811943 0 0 0.08624 0 4.044194 0 0 0.086226 0 4.067194 0 0 0.004347 0.086509 0 4.028327 0 +C C34 1 0.78336246 0.33182632 0.99084383 1 0 0.069929 0 3.811915 0 0 0.08628 0 4.044179 0 0 0.086262 0 4.067191 0 0 0.004388 0.086549 0 4.028312 0 +C C35 1 0.17910422 0.77977833 0.95206684 1 0 -0.135646 0 3.687737 0 0 -0.156299 0 3.925903 0 0 -0.161484 0 3.945976 0 0 -0.080552 -0.152881 0 3.91232 0 +C C36 1 0.82089439 0.22022220 0.04793153 1 0 -0.135713 0 3.687868 0 0 -0.156335 0 3.926042 0 0 -0.161546 0 3.946107 0 0 -0.080567 -0.152915 0 3.912458 0 +C C37 1 0.19845353 0.75183076 0.84550275 1 0 0.122411 0 3.715672 0 0 0.100918 0 3.974637 0 0 0.106037 0 3.990791 0 0 0.042505 0.097611 0 3.963696 0 +C C38 1 0.80154899 0.24816483 0.15449679 1 0 0.122373 0 3.715664 0 0 0.100875 0 3.974622 0 0 0.105997 0 3.990781 0 0 0.042459 0.097568 0 3.963682 0 +C C39 1 0.29193408 0.51760992 0.85053705 1 0 0.104519 0 3.745822 0 0 0.08052 0 4.013315 0 0 0.085205 0 4.030626 0 0 0.034556 0.07745 0 4.001639 0 +C C40 1 0.70806434 0.48238567 0.14946279 1 0 0.104451 0 3.745985 0 0 0.080444 0 4.013462 0 0 0.085127 0 4.030777 0 0 0.034538 0.077374 0 4.001786 0 +C C41 1 0.27505293 0.53373435 0.95652738 1 0 -0.136878 0 3.694481 0 0 -0.160445 0 3.943044 0 0 -0.166196 0 3.964669 0 0 -0.079988 -0.156639 0 3.928241 0 +C C42 1 0.72494079 0.46626371 0.04347081 1 0 -0.13689 0 3.694407 0 0 -0.160412 0 3.943008 0 0 -0.166163 0 3.964631 0 0 -0.080029 -0.156603 0 3.928198 0 +S S43 1 0.10997014 0.84866894 0.18704143 1 0 0.128625 0 2.395042 0 0 0.12017 0 2.70971 0 0 0.119014 0 2.707175 0 0 0.152512 0.120131 0 2.713992 0 +S S44 1 0.89003298 0.15133283 0.81295765 1 0 0.128565 0 2.394991 0 0 0.120133 0 2.709682 0 0 0.118973 0 2.707153 0 0 0.152513 0.120087 0 2.713975 0 +N N45 1 0.09425339 0.79263994 0.39317999 1 0 -0.291364 0 3.139378 0 0 -0.233093 0 3.435134 0 0 -0.251438 0 3.451315 0 0 -0.241587 -0.220862 0 3.426368 0 +N N46 1 0.90574780 0.20736432 0.60682081 1 0 -0.291484 0 3.139439 0 0 -0.233191 0 3.435182 0 0 -0.25154 0 3.451367 0 0 -0.241616 -0.220965 0 3.426432 0 +N N47 1 0.14100113 0.66980590 0.43383863 1 0 -0.227472 0 2.907376 0 0 -0.209108 0 3.188058 0 0 -0.217887 0 3.203709 0 0 -0.19812 -0.203472 0 3.180038 0 +N N48 1 0.85900319 0.33019960 0.56616272 1 0 -0.227408 0 2.907277 0 0 -0.209056 0 3.187957 0 0 -0.217837 0 3.203603 0 0 -0.198102 -0.203425 0 3.179961 0 +N N49 1 0.19009880 0.62951586 0.27099301 1 0 -0.020892 0 3.633374 0 0 0.06101 0 3.856664 0 0 0.047755 0 3.880415 0 0 -0.107341 0.091762 0 3.812662 0 +N N50 1 0.80990336 0.37048716 0.72900770 1 0 -0.021163 0 3.633612 0 0 0.060786 0 3.856872 0 0 0.047513 0 3.880622 0 0 -0.107341 0.091734 0 3.812623 0 +N N51 1 0.22711246 0.58109601 0.17266438 1 0 -0.194344 0 2.920197 0 0 -0.19581 0 3.199429 0 0 -0.202126 0 3.212664 0 0 -0.185839 -0.198959 0 3.186736 0 +N N52 1 0.77289284 0.41890825 0.82733765 1 0 -0.194297 0 2.920273 0 0 -0.195766 0 3.19954 0 0 -0.202072 0 3.212771 0 0 -0.185843 -0.198972 0 3.1868 0 +N N53 1 0.22176926 0.20201699 0.45090705 1 0 -0.321803 0 3.226234 0 0 -0.24349 0 3.488197 0 0 -0.263319 0 3.506573 0 0 -0.323666 -0.229909 0 3.475157 0 +N N54 1 0.77822938 0.79798356 0.54909363 1 0 -0.321854 0 3.226338 0 0 -0.243522 0 3.488291 0 0 -0.263348 0 3.506673 0 0 -0.323679 -0.229939 0 3.475241 0 +N N55 1 0.25350232 0.62289640 0.79444117 1 0 -0.299828 0 3.042289 0 0 -0.267028 0 3.313004 0 0 -0.276867 0 3.328035 0 0 -0.320267 -0.260305 0 3.302771 0 +N N56 1 0.74650003 0.37710290 0.20555896 1 0 -0.299778 0 3.042266 0 0 -0.266975 0 3.31298 0 0 -0.276815 0 3.32801 0 0 -0.320228 -0.260253 0 3.302749 0 +N N57 1 0.32908284 0.08594236 0.72284692 1 0 0.686913 0 4.152452 0 0 0.736291 0 4.426131 0 0 0.765335 0 4.430666 0 0 0.092425 0.716617 0 4.42241 0 +N N58 1 0.67091636 0.91405570 0.27715188 1 0 0.687031 0 4.152324 0 0 0.736334 0 4.426099 0 0 0.76538 0 4.430634 0 0 0.092399 0.71666 0 4.422384 0 +O O59 1 0.15352362 0.99573392 0.67952575 1 0 -0.530089 0 1.829356 0 0 -0.504653 0 2.069107 0 0 -0.526081 0 2.06059 0 0 -0.22385 -0.489136 0 2.074236 0 +O O60 1 0.84647461 0.00426538 0.32047314 1 0 -0.530187 0 1.829291 0 0 -0.504735 0 2.069092 0 0 -0.52615 0 2.060544 0 0 -0.223868 -0.489218 0 2.074223 0 +O O61 1 0.39491231 0.12640372 0.82484465 1 0 -0.445927 0 1.727153 0 0 -0.452775 0 1.927982 0 0 -0.466053 0 1.923807 0 0 -0.193696 -0.442917 0 1.93036 0 +O O62 1 0.60508826 0.87359434 0.17515431 1 0 -0.445957 0 1.727174 0 0 -0.452779 0 1.928028 0 0 -0.466059 0 1.923851 0 0 -0.193686 -0.442923 0 1.930414 0 +O O63 1 0.42636295 0.12906008 0.66100224 1 0 -0.468989 0 1.754732 0 0 -0.471695 0 1.970007 0 0 -0.486209 0 1.965538 0 0 -0.19892 -0.461416 0 1.973251 0 +O O64 1 0.57363625 0.87093798 0.33899656 1 0 -0.469 0 1.754664 0 0 -0.471679 0 1.969973 0 0 -0.4862 0 1.965509 0 0 -0.198886 -0.461398 0 1.973216 0 diff --git a/qmof_database/relaxed_structures/qmof-55cc832.cif b/qmof_database/relaxed_structures/qmof-55cc832.cif new file mode 100644 index 0000000000000000000000000000000000000000..23b751e3883a028390745b9158d3e7d8401aa72a --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-55cc832.cif @@ -0,0 +1,111 @@ +# generated using pymatgen +data_NaH12C11O5F3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.10123127 +_cell_length_b 8.89050112 +_cell_length_c 11.47165084 +_cell_angle_alpha 91.95853466 +_cell_angle_beta 103.95062723 +_cell_angle_gamma 110.01221986 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural NaH12C11O5F3 +_chemical_formula_sum 'Na2 H24 C22 O10 F6' +_cell_volume 655.01406736 +_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 0.22819945 0.48710835 0.96521345 1 0 0.92097 0 0.350977 0 0 0.885852 0 0.488274 0 0 0.895753 0 0.466874 0 0 0.684866 0.878421 0 0.503792 0 +Na Na1 1 0.77179854 0.51289148 0.03478982 1 0 0.92099 0 0.350954 0 0 0.885872 0 0.488255 0 0 0.895772 0 0.466853 0 0 0.684886 0.878437 0 0.503777 0 +H H2 1 0.32927466 0.06428539 0.69509615 1 0 0.115639 0 0.996796 0 0 0.116297 0 1.070856 0 0 0.121603 0 1.069256 0 0 0.09519 0.112742 0 1.071799 0 +H H3 1 0.67073786 0.93571415 0.30491254 1 0 0.115656 0 0.996486 0 0 0.116335 0 1.070542 0 0 0.121636 0 1.068952 0 0 0.095233 0.112784 0 1.071477 0 +H H4 1 0.32703133 0.13508254 0.95993960 1 0 0.093188 0 0.944749 0 0 0.100804 0 1.010994 0 0 0.104915 0 1.004709 0 0 0.116626 0.097712 0 1.01556 0 +H H5 1 0.67297393 0.86491466 0.04006195 1 0 0.09319 0 0.94471 0 0 0.100806 0 1.010964 0 0 0.104911 0 1.004696 0 0 0.116613 0.097713 0 1.015534 0 +H H6 1 0.91552052 0.59920435 0.56679876 1 0 0.057232 0 0.929618 0 0 0.068252 0 0.998052 0 0 0.068697 0 0.996657 0 0 0.097846 0.067644 0 0.999414 0 +H H7 1 0.08447867 0.40080396 0.43320230 1 0 0.057266 0 0.929569 0 0 0.068256 0 0.998044 0 0 0.068699 0 0.996654 0 0 0.09784 0.067652 0 0.999402 0 +H H8 1 0.05027646 0.68896127 0.38786649 1 0 0.115973 0 0.944901 0 0 0.135613 0 1.009627 0 0 0.136751 0 1.009875 0 0 0.09563 0.13469 0 1.009606 0 +H H9 1 0.94973394 0.31104315 0.61213770 1 0 0.11594 0 0.944872 0 0 0.135588 0 1.009593 0 0 0.136725 0 1.009842 0 0 0.095611 0.134667 0 1.009572 0 +H H10 1 0.26155445 0.84823931 0.24087945 1 0 0.04442 0 0.953549 0 0 0.054204 0 1.027978 0 0 0.05405 0 1.027852 0 0 0.097085 0.054316 0 1.028049 0 +H H11 1 0.73844970 0.15177013 0.75912317 1 0 0.04447 0 0.953528 0 0 0.054226 0 1.027948 0 0 0.054076 0 1.027816 0 0 0.097093 0.054337 0 1.028019 0 +H H12 1 0.47045797 0.14025704 0.30648740 1 0 0.106565 0 0.957308 0 0 0.127517 0 1.018003 0 0 0.128556 0 1.018566 0 0 0.087887 0.126722 0 1.017687 0 +H H13 1 0.52953069 0.85975390 0.69350711 1 0 0.106548 0 0.957372 0 0 0.127504 0 1.018062 0 0 0.128538 0 1.018641 0 0 0.087893 0.126706 0 1.017751 0 +H H14 1 0.18303430 0.62394781 0.59839745 1 0 0.060565 0 0.95248 0 0 0.071646 0 1.021115 0 0 0.072066 0 1.020377 0 0 0.10014 0.07089 0 1.022055 0 +H H15 1 0.81696652 0.37605195 0.40160533 1 0 0.060591 0 0.952455 0 0 0.071694 0 1.021059 0 0 0.072113 0 1.020322 0 0 0.100172 0.070944 0 1.021986 0 +H H16 1 0.25033285 0.86036478 0.48098028 1 0 0.101924 0 0.954638 0 0 0.124724 0 1.013762 0 0 0.126226 0 1.013375 0 0 0.087358 0.123731 0 1.0138 0 +H H17 1 0.74967196 0.13963731 0.51902135 1 0 0.101971 0 0.954566 0 0 0.124771 0 1.013703 0 0 0.126278 0 1.013308 0 0 0.087386 0.123785 0 1.013733 0 +H H18 1 0.02786508 0.88993742 0.19785090 1 0 0.043685 0 0.961505 0 0 0.061252 0 1.024169 0 0 0.05993 0 1.025958 0 0 0.099473 0.062117 0 1.022986 0 +H H19 1 0.97212972 0.11005883 0.80215272 1 0 0.043792 0 0.961449 0 0 0.061341 0 1.024121 0 0 0.060022 0 1.025905 0 0 0.099495 0.062208 0 1.022928 0 +H H20 1 0.24703545 0.19124640 0.24814943 1 0 0.111666 0 0.950738 0 0 0.1271 0 1.019011 0 0 0.129103 0 1.017726 0 0 0.090128 0.125552 0 1.020155 0 +H H21 1 0.75294461 0.80875011 0.75184439 1 0 0.111586 0 0.950698 0 0 0.12702 0 1.018983 0 0 0.129025 0 1.017695 0 0 0.090084 0.12547 0 1.02013 0 +H H22 1 0.98478497 0.84301730 0.45177345 1 0 0.104247 0 0.948491 0 0 0.1249 0 1.011385 0 0 0.12614 0 1.011726 0 0 0.087704 0.123976 0 1.011214 0 +H H23 1 0.01521521 0.15698732 0.54822589 1 0 0.1042 0 0.948568 0 0 0.124876 0 1.011435 0 0 0.126118 0 1.011774 0 0 0.087702 0.123952 0 1.011266 0 +H H24 1 0.26193060 0.08603200 0.37619224 1 0 0.110082 0 0.956615 0 0 0.130275 0 1.019515 0 0 0.131596 0 1.019162 0 0 0.089894 0.129457 0 1.019495 0 +H H25 1 0.73806699 0.91397632 0.62380513 1 0 0.11011 0 0.9565 0 0 0.130264 0 1.019448 0 0 0.13158 0 1.019104 0 0 0.089902 0.129452 0 1.019415 0 +C C26 1 0.50721861 0.38068636 0.68697769 1 0 0.706011 0 3.626018 0 0 0.630289 0 3.971077 0 0 0.660253 0 3.941583 0 0 0.298734 0.608468 0 3.992711 0 +C C27 1 0.49277223 0.61931115 0.31302021 1 0 0.705872 0 3.626043 0 0 0.630127 0 3.971121 0 0 0.660076 0 3.941648 0 0 0.298728 0.608364 0 3.992705 0 +C C28 1 0.43222117 0.30065173 0.79315466 1 0 0.234309 0 3.930491 0 0 0.222084 0 4.202135 0 0 0.241431 0 4.211462 0 0 0.09937 0.209248 0 4.195807 0 +C C29 1 0.56778447 0.69936127 0.20684217 1 0 0.234408 0 3.930218 0 0 0.222234 0 4.201764 0 0 0.241575 0 4.211103 0 0 0.099314 0.209379 0 4.195453 0 +C C30 1 0.34860519 0.13149998 0.78047067 1 0 -0.269809 0 3.79444 0 0 -0.304906 0 4.079523 0 0 -0.325804 0 4.101925 0 0 -0.142119 -0.291104 0 4.063813 0 +C C31 1 0.65139632 0.86848745 0.21952225 1 0 -0.269755 0 3.794638 0 0 -0.304858 0 4.079694 0 0 -0.325757 0 4.102107 0 0 -0.142075 -0.291058 0 4.06399 0 +C C32 1 0.29445140 0.05363828 0.87807381 1 0 0.086253 0 3.721813 0 0 0.04664 0 3.999273 0 0 0.068654 0 4.006471 0 0 -0.058575 0.032589 0 3.993827 0 +C C33 1 0.70555539 0.94635890 0.12192969 1 0 0.086353 0 3.721801 0 0 0.046693 0 3.999305 0 0 0.068713 0 4.006492 0 0 -0.058523 0.032638 0 3.993863 0 +C C34 1 0.21234524 0.89014702 0.88965160 1 0 -0.313165 0 3.717661 0 0 -0.304694 0 3.988928 0 0 -0.331299 0 4.010354 0 0 -0.050219 -0.287317 0 3.974297 0 +C C35 1 0.78766618 0.10985978 0.11034931 1 0 -0.313374 0 3.717817 0 0 -0.304852 0 3.989003 0 0 -0.331471 0 4.010446 0 0 -0.050263 -0.287469 0 3.974355 0 +C C36 1 0.16400066 0.75989998 0.79210002 1 0 0.633103 0 3.812253 0 0 0.581396 0 4.107834 0 0 0.617373 0 4.099774 0 0 0.231653 0.556985 0 4.112876 0 +C C37 1 0.83601736 0.24011402 0.20790459 1 0 0.632897 0 3.813016 0 0 0.581267 0 4.108488 0 0 0.617244 0 4.100431 0 0 0.231566 0.556865 0 4.113516 0 +C C38 1 0.07306812 0.68708560 0.57765938 1 0 0.142898 0 3.601939 0 0 0.080333 0 3.884239 0 0 0.089922 0 3.889575 0 0 -0.071749 0.073767 0 3.880882 0 +C C39 1 0.92693525 0.31291652 0.42234206 1 0 0.142807 0 3.601787 0 0 0.080245 0 3.884154 0 0 0.08983 0 3.889496 0 0 -0.071771 0.07368 0 3.880803 0 +C C40 1 0.09058907 0.77576171 0.46850457 1 0 -0.326468 0 3.7199 0 0 -0.410112 0 3.977375 0 0 -0.412685 0 3.986187 0 0 -0.251393 -0.408108 0 3.971169 0 +C C41 1 0.90941550 0.22424282 0.53149710 1 0 -0.326443 0 3.71982 0 0 -0.410099 0 3.977309 0 0 -0.412664 0 3.986098 0 0 -0.251391 -0.408109 0 3.971108 0 +C C42 1 0.17275373 0.84279105 0.00507359 1 0 0.624515 0 3.838732 0 0 0.57342 0 4.135851 0 0 0.608425 0 4.130888 0 0 0.226393 0.549792 0 4.138627 0 +C C43 1 0.82724719 0.15720623 0.99492651 1 0 0.624434 0 3.838936 0 0 0.573334 0 4.136068 0 0 0.608342 0 4.131113 0 0 0.226401 0.549722 0 4.138837 0 +C C44 1 0.19628787 0.93917568 0.20811398 1 0 0.15836 0 3.607932 0 0 0.098247 0 3.880628 0 0 0.107991 0 3.887312 0 0 -0.069561 0.091739 0 3.875897 0 +C C45 1 0.80370851 0.06082416 0.79188559 1 0 0.158044 0 3.608197 0 0 0.097989 0 3.880882 0 0 0.10773 0 3.887573 0 0 -0.069614 0.091493 0 3.876146 0 +C C46 1 0.30073790 0.09852906 0.28926536 1 0 -0.319479 0 3.692358 0 0 -0.398708 0 3.944702 0 0 -0.400836 0 3.952247 0 0 -0.250093 -0.396995 0 3.939392 0 +C C47 1 0.69925150 0.90147456 0.71072990 1 0 -0.319304 0 3.692346 0 0 -0.398509 0 3.94467 0 0 -0.400638 0 3.952215 0 0 -0.250019 -0.396789 0 3.939354 0 +O O48 1 0.45777323 0.39964108 0.88308799 1 0 -0.63076 0 2.008365 0 0 -0.600655 0 2.244744 0 0 -0.619429 0 2.235571 0 0 -0.431251 -0.587804 0 2.25114 0 +O O49 1 0.54223387 0.60035476 0.11690505 1 0 -0.630997 0 2.007824 0 0 -0.600922 0 2.244199 0 0 -0.619703 0 2.235027 0 0 -0.431388 -0.588061 0 2.250607 0 +O O50 1 0.16397953 0.62278690 0.80540525 1 0 -0.60355 0 1.976507 0 0 -0.572009 0 2.212469 0 0 -0.591107 0 2.2002 0 0 -0.362939 -0.558995 0 2.220854 0 +O O51 1 0.83603315 0.37720769 0.19459721 1 0 -0.603285 0 1.977228 0 0 -0.571765 0 2.213141 0 0 -0.590856 0 2.200864 0 0 -0.362778 -0.558757 0 2.221521 0 +O O52 1 0.11928879 0.80647629 0.68060550 1 0 -0.332983 0 2.277428 0 0 -0.24614 0 2.506503 0 0 -0.269673 0 2.506936 0 0 -0.166407 -0.229884 0 2.5057 0 +O O53 1 0.88071412 0.19352216 0.31939403 1 0 -0.332864 0 2.277325 0 0 -0.246114 0 2.506454 0 0 -0.269648 0 2.506886 0 0 -0.166425 -0.229863 0 2.505649 0 +O O54 1 0.09037576 0.70186100 0.02610992 1 0 -0.674415 0 1.965105 0 0 -0.637334 0 2.204448 0 0 -0.656028 0 2.190975 0 0 -0.390787 -0.624417 0 2.213354 0 +O O55 1 0.90962876 0.29813745 0.97389331 1 0 -0.674322 0 1.965144 0 0 -0.637249 0 2.204515 0 0 -0.655924 0 2.191004 0 0 -0.390784 -0.624335 0 2.213418 0 +O O56 1 0.23074733 0.97056811 0.09011464 1 0 -0.334448 0 2.298191 0 0 -0.253133 0 2.53226 0 0 -0.277361 0 2.534092 0 0 -0.166462 -0.236524 0 2.530568 0 +O O57 1 0.76923429 0.02942838 0.90988200 1 0 -0.334297 0 2.298215 0 0 -0.253033 0 2.532293 0 0 -0.27726 0 2.534127 0 0 -0.166502 -0.236465 0 2.530627 0 +F F58 1 0.71083174 0.48138673 0.72654216 1 0 -0.252404 0 1.175914 0 0 -0.209632 0 1.340585 0 0 -0.218205 0 1.323414 0 0 -0.085969 -0.203484 0 1.352649 0 +F F59 1 0.28918535 0.51857711 0.27344691 1 0 -0.252295 0 1.176161 0 0 -0.209503 0 1.340831 0 0 -0.218086 0 1.323666 0 0 -0.085888 -0.203367 0 1.35288 0 +F F60 1 0.39636415 0.47283045 0.63781894 1 0 -0.252097 0 1.17507 0 0 -0.209867 0 1.341918 0 0 -0.220019 0 1.32611 0 0 -0.090547 -0.198664 0 1.348887 0 +F F61 1 0.60366031 0.52718464 0.36218830 1 0 -0.252057 0 1.174897 0 0 -0.209843 0 1.341758 0 0 -0.220003 0 1.325952 0 0 -0.090592 -0.198696 0 1.348752 0 +F F62 1 0.49419561 0.27390456 0.59373842 1 0 -0.26206 0 1.162443 0 0 -0.213665 0 1.321614 0 0 -0.227019 0 1.310512 0 0 -0.097902 -0.207255 0 1.332961 0 +F F63 1 0.50575525 0.72608285 0.40625125 1 0 -0.262097 0 1.162535 0 0 -0.213686 0 1.321709 0 0 -0.226963 0 1.310527 0 0 -0.09791 -0.207287 0 1.333046 0 diff --git a/qmof_database/relaxed_structures/qmof-615a56b.cif b/qmof_database/relaxed_structures/qmof-615a56b.cif new file mode 100644 index 0000000000000000000000000000000000000000..8c981b49d1b5d1685c42f1d58a8678262d6ecc4e --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-615a56b.cif @@ -0,0 +1,229 @@ +# generated using pymatgen +data_ZnH20C19N4O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.35172721 +_cell_length_b 16.50776467 +_cell_length_c 17.34959902 +_cell_angle_alpha 89.99966028 +_cell_angle_beta 97.84282400 +_cell_angle_gamma 89.99997576 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH20C19N4O5 +_chemical_formula_sum 'Zn4 H80 C76 N16 O20' +_cell_volume 2369.58645013 +_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 0.88848258 0.18135399 0.77636571 1 1.253968 0 0.686992 0.771618 0 2.442791 0 +Zn Zn1 1 0.61152017 0.68136010 0.72363474 1 1.253901 0 0.686985 0.771555 0 2.442813 0 +Zn Zn2 1 0.11151912 0.81864194 0.22363279 1 1.253876 0 0.687006 0.771594 0 2.442744 0 +Zn Zn3 1 0.38848635 0.31864249 0.27636526 1 1.254146 0 0.686994 0.771591 0 2.442891 0 +H H4 1 0.12867468 0.33331092 0.61915538 1 0.08858 0 0.108141 0.128604 0 1.003251 0 +H H5 1 0.37132223 0.83332025 0.88084562 1 0.088334 0 0.108113 0.128605 0 1.003231 0 +H H6 1 0.87132335 0.66668682 0.38084576 1 0.088463 0 0.108129 0.128576 0 1.003252 0 +H H7 1 0.62866849 0.16668779 0.11915847 1 0.0885 0 0.10814 0.12858 0 1.00326 0 +H H8 1 0.25070930 0.42232971 0.39407057 1 0.0528 0 0.091091 0.086884 0 1.048867 0 +H H9 1 0.24929948 0.92232925 0.10593058 1 0.052781 0 0.0911 0.086834 0 1.048991 0 +H H10 1 0.74929355 0.57766803 0.60593148 1 0.052781 0 0.091096 0.08684 0 1.048939 0 +H H11 1 0.75070817 0.07767213 0.89407411 1 0.052892 0 0.091133 0.086908 0 1.048931 0 +H H12 1 0.39275265 0.47722487 0.46076326 1 0.058184 0 0.1042 0.113243 0 0.992247 0 +H H13 1 0.10724867 0.97722545 0.03924167 1 0.058216 0 0.104168 0.113163 0 0.99241 0 +H H14 1 0.60724899 0.52277408 0.53923928 1 0.05823 0 0.10417 0.113195 0 0.992365 0 +H H15 1 0.89275168 0.02277653 0.96076539 1 0.058189 0 0.104171 0.11325 0 0.992279 0 +H H16 1 0.19189175 0.51618300 0.43497561 1 0.071154 0 0.091582 0.09095 0 1.040653 0 +H H17 1 0.30810715 0.01618609 0.06503004 1 0.071042 0 0.09154 0.090912 0 1.040683 0 +H H18 1 0.80810747 0.48381595 0.56502734 1 0.071121 0 0.091552 0.090901 0 1.040692 0 +H H19 1 0.69189320 0.98381831 0.93497759 1 0.071202 0 0.091568 0.090903 0 1.040688 0 +H H20 1 0.97516324 0.43030408 0.38935142 1 0.100364 0 0.105247 0.11959 0 1.027634 0 +H H21 1 0.52483397 0.93030303 0.11065225 1 0.100304 0 0.105232 0.119526 0 1.027669 0 +H H22 1 0.02483354 0.56969669 0.61065193 1 0.100298 0 0.105224 0.119549 0 1.027678 0 +H H23 1 0.47517005 0.06969350 0.88935276 1 0.100345 0 0.105261 0.119598 0 1.027713 0 +H H24 1 0.64656525 0.28894301 0.50418888 1 0.086633 0 0.099159 0.112009 0 1.029201 0 +H H25 1 0.85342749 0.78894133 0.99581373 1 0.086408 0 0.099187 0.112088 0 1.029167 0 +H H26 1 0.35342429 0.71106382 0.49581340 1 0.086386 0 0.099163 0.112071 0 1.029179 0 +H H27 1 0.14656215 0.21105520 0.00418221 1 0.086628 0 0.09914 0.112043 0 1.029153 0 +H H28 1 0.50896832 0.23535844 0.73546037 1 0.160002 0 0.142413 0.119696 0 0.984844 0 +H H29 1 0.99103792 0.73536179 0.76453945 1 0.160002 0 0.142414 0.119704 0 0.984812 0 +H H30 1 0.49103579 0.76463930 0.26453889 1 0.160017 0 0.142417 0.119694 0 0.984803 0 +H H31 1 0.00896746 0.26464140 0.23545586 1 0.159908 0 0.142388 0.119627 0 0.984882 0 +H H32 1 0.53886792 0.33025550 0.96363461 1 0.144106 0 0.129016 0.131876 0 0.984878 0 +H H33 1 0.96113927 0.83026208 0.53636588 1 0.144191 0 0.129 0.131897 0 0.984866 0 +H H34 1 0.46113619 0.66974224 0.03636464 1 0.144039 0 0.128985 0.131843 0 0.984895 0 +H H35 1 0.03885644 0.16974232 0.46362875 1 0.144329 0 0.128986 0.131882 0 0.984701 0 +H H36 1 0.83598049 0.26242442 0.94154175 1 0.105242 0 0.125378 0.128013 0 0.989751 0 +H H37 1 0.66402689 0.76243093 0.55845799 1 0.105352 0 0.125378 0.127954 0 0.989813 0 +H H38 1 0.16402483 0.73757513 0.05845759 1 0.105294 0 0.125383 0.128001 0 0.989736 0 +H H39 1 0.33596999 0.23757408 0.44153903 1 0.105393 0 0.125367 0.127987 0 0.98975 0 +H H40 1 0.25384872 0.31259379 0.88171555 1 0.064946 0 0.112059 0.094366 0 0.984267 0 +H H41 1 0.24615793 0.81259991 0.61828509 1 0.06491 0 0.112065 0.094384 0 0.984291 0 +H H42 1 0.74615657 0.68740395 0.11828551 1 0.064911 0 0.112064 0.094355 0 0.984309 0 +H H43 1 0.75384379 0.18740147 0.38171227 1 0.064988 0 0.112083 0.094397 0 0.984324 0 +H H44 1 0.24362788 0.27733977 0.78517238 1 0.06613 0 0.118799 0.112266 0 0.972599 0 +H H45 1 0.25638005 0.77734226 0.71482971 1 0.066073 0 0.118826 0.11234 0 0.972603 0 +H H46 1 0.75637622 0.72265797 0.21482745 1 0.06611 0 0.118804 0.112279 0 0.972623 0 +H H47 1 0.74361685 0.22265911 0.28516616 1 0.065977 0 0.118865 0.112404 0 0.97255 0 +H H48 1 0.36964155 0.40775607 0.74718490 1 0.072936 0 0.098298 0.094358 0 0.997137 0 +H H49 1 0.13036484 0.90775776 0.75281634 1 0.072928 0 0.098258 0.094376 0 0.997032 0 +H H50 1 0.63036255 0.59224167 0.25281493 1 0.072963 0 0.098294 0.094391 0 0.997069 0 +H H51 1 0.86963449 0.09224241 0.24717913 1 0.072581 0 0.098263 0.094352 0 0.997038 0 +H H52 1 0.36362872 0.44681862 0.84092154 1 0.019782 0 0.092281 0.086375 0 0.975164 0 +H H53 1 0.13637394 0.94682269 0.65907979 1 0.019733 0 0.092295 0.086383 0 0.97521 0 +H H54 1 0.63637419 0.55317852 0.15907706 1 0.019711 0 0.092257 0.086337 0 0.975149 0 +H H55 1 0.86363140 0.05317929 0.34091839 1 0.019495 0 0.0923 0.086361 0 0.975223 0 +H H56 1 0.13953816 0.49550209 0.74341726 1 0.091795 0 0.097799 0.113953 0 1.003907 0 +H H57 1 0.36046801 0.99550491 0.75658289 1 0.091755 0 0.097814 0.114064 0 1.003845 0 +H H58 1 0.86046472 0.50449626 0.25658306 1 0.091742 0 0.097844 0.11406 0 1.003889 0 +H H59 1 0.63953243 0.00449404 0.24341842 1 0.091725 0 0.097804 0.11404 0 1.003823 0 +H H60 1 0.07224508 0.39475260 0.72323067 1 0.043054 0 0.092395 0.094028 0 1.026825 0 +H H61 1 0.42776019 0.89475468 0.77676710 1 0.04309 0 0.092413 0.094072 0 1.026837 0 +H H62 1 0.92776143 0.60524635 0.27676990 1 0.043066 0 0.092406 0.094068 0 1.026798 0 +H H63 1 0.57223911 0.10524306 0.22323066 1 0.04311 0 0.092413 0.094055 0 1.026835 0 +H H64 1 0.99648856 0.37956106 0.85584558 1 0.082507 0 0.112359 0.092664 0 0.982005 0 +H H65 1 0.50350649 0.87956829 0.64414860 1 0.082483 0 0.112329 0.092542 0 0.981965 0 +H H66 1 0.00350954 0.62043425 0.14415095 1 0.082538 0 0.112377 0.092612 0 0.98201 0 +H H67 1 0.49649160 0.12043551 0.35584851 1 0.082519 0 0.112347 0.092596 0 0.981887 0 +H H68 1 0.07637155 0.47700795 0.88220468 1 0.02294 0 0.113159 0.089112 0 0.956356 0 +H H69 1 0.42363584 0.97701586 0.61779796 1 0.022879 0 0.113148 0.089107 0 0.956453 0 +H H70 1 0.92363491 0.52298677 0.11779877 1 0.022922 0 0.113147 0.089147 0 0.956419 0 +H H71 1 0.57636702 0.02298794 0.38220351 1 0.022892 0 0.113154 0.08916 0 0.956394 0 +H H72 1 0.90750063 0.60199586 0.83561152 1 0.152093 0 0.139844 0.117942 0 0.999266 0 +H H73 1 0.59250837 0.10199595 0.66438866 1 0.152164 0 0.139883 0.117975 0 0.999291 0 +H H74 1 0.09250469 0.39800310 0.16438781 1 0.152107 0 0.139858 0.117948 0 0.999277 0 +H H75 1 0.40749934 0.89800240 0.33561199 1 0.152084 0 0.139842 0.117923 0 0.999283 0 +H H76 1 0.74430956 0.37366179 0.74436069 1 0.149866 0 0.123511 0.127109 0 1.034633 0 +H H77 1 0.75569026 0.87365919 0.75563962 1 0.149815 0 0.123534 0.127141 0 1.034629 0 +H H78 1 0.25569454 0.62633777 0.25563913 1 0.149881 0 0.123522 0.127137 0 1.034626 0 +H H79 1 0.24430654 0.12633795 0.24436259 1 0.149801 0 0.12355 0.12718 0 1.034584 0 +H H80 1 0.51959451 0.49438819 0.69124693 1 0.13801 0 0.125356 0.124694 0 1.003796 0 +H H81 1 0.98040980 0.99438340 0.80875589 1 0.138074 0 0.125381 0.124662 0 1.003776 0 +H H82 1 0.48041205 0.50561197 0.30875076 1 0.137971 0 0.125336 0.12472 0 1.003835 0 +H H83 1 0.01959546 0.00561374 0.19124748 1 0.138001 0 0.125351 0.12469 0 1.003824 0 +C C84 1 0.84254921 0.26010524 0.63834360 1 1.527205 0 0.19167 0.559439 0 4.226252 0 +C C85 1 0.65744487 0.76011230 0.86165581 1 1.527276 0 0.19179 0.559367 0 4.225824 0 +C C86 1 0.15744521 0.73989553 0.36165614 1 1.527245 0 0.19174 0.55938 0 4.226147 0 +C C87 1 0.34254600 0.23989634 0.13833849 1 1.527261 0 0.191772 0.559542 0 4.225911 0 +C C88 1 0.88230679 0.30756978 0.56960885 1 -0.01291 0 -0.027712 -0.02948 0 4.037912 0 +C C89 1 0.61768593 0.80757279 0.93039192 1 -0.013109 0 -0.027707 -0.029296 0 4.037852 0 +C C90 1 0.11768515 0.69243523 0.43039475 1 -0.012995 0 -0.0277 -0.029345 0 4.037652 0 +C C91 1 0.38230608 0.19243283 0.06960707 1 -0.012889 0 -0.027689 -0.029288 0 4.037629 0 +C C92 1 0.03503064 0.34197488 0.56973427 1 -0.010579 0 -0.096591 -0.214648 0 3.955194 0 +C C93 1 0.46496873 0.84198328 0.93026282 1 -0.010197 0 -0.096569 -0.214633 0 3.955287 0 +C C94 1 0.96496256 0.65802710 0.43026653 1 -0.010424 0 -0.096562 -0.214564 0 3.954989 0 +C C95 1 0.53502450 0.15802294 0.06973568 1 -0.010297 0 -0.096577 -0.214702 0 3.955337 0 +C C96 1 0.07041059 0.38697875 0.50561844 1 0.401651 0 0.080715 0.249761 0 4.081502 0 +C C97 1 0.42958620 0.88698373 0.99438109 1 0.401954 0 0.080608 0.249469 0 4.081637 0 +C C98 1 0.92958383 0.61302263 0.49438187 1 0.401356 0 0.080681 0.249697 0 4.081437 0 +C C99 1 0.57041176 0.11302007 0.00562407 1 0.401985 0 0.08057 0.249627 0 4.081631 0 +C C100 1 0.26526290 0.46099439 0.44607098 1 0.379321 0 -0.145846 -0.176738 0 3.917539 0 +C C101 1 0.23473729 0.96099788 0.05393224 1 0.379427 0 -0.145787 -0.176572 0 3.917596 0 +C C102 1 0.73473633 0.53900396 0.55393082 1 0.379294 0 -0.145819 -0.176613 0 3.917595 0 +C C103 1 0.76526429 0.03900713 0.94607433 1 0.379121 0 -0.145824 -0.176701 0 3.917402 0 +C C104 1 0.95279847 0.39638413 0.44057185 1 0.015105 0 -0.100906 -0.222019 0 3.943627 0 +C C105 1 0.54719764 0.89637975 0.05943079 1 0.014457 0 -0.100796 -0.221718 0 3.943594 0 +C C106 1 0.04719471 0.60362148 0.55943011 1 0.015212 0 -0.10086 -0.221915 0 3.94363 0 +C C107 1 0.45280039 0.10361677 0.94057035 1 0.014889 0 -0.100905 -0.22202 0 3.943506 0 +C C108 1 0.80100956 0.35977532 0.43980571 1 -0.010425 0 -0.02353 -0.015835 0 4.002689 0 +C C109 1 0.69898178 0.85976969 0.06019853 1 -0.010155 0 -0.023594 -0.015962 0 4.002854 0 +C C110 1 0.19898238 0.64023272 0.56019789 1 -0.01019 0 -0.023488 -0.015831 0 4.002757 0 +C C111 1 0.30101140 0.14022017 0.93980342 1 -0.010265 0 -0.023536 -0.015747 0 4.00282 0 +C C112 1 0.67983614 0.36462600 0.36725187 1 1.570103 0 0.196278 0.560874 0 4.232569 0 +C C113 1 0.82016373 0.86461324 0.13274774 1 1.569939 0 0.196148 0.560756 0 4.232885 0 +C C114 1 0.32016191 0.63538022 0.63274811 1 1.569954 0 0.196122 0.560642 0 4.232943 0 +C C115 1 0.17983428 0.13536754 0.86725454 1 1.569554 0 0.196231 0.560727 0 4.232957 0 +C C116 1 0.76491459 0.31637615 0.50430896 1 -0.067636 0 -0.098843 -0.153196 0 3.984024 0 +C C117 1 0.73508055 0.81637449 0.99569077 1 -0.067227 0 -0.098885 -0.153391 0 3.984008 0 +C C118 1 0.23507981 0.68362704 0.49569192 1 -0.067294 0 -0.098855 -0.153352 0 3.984114 0 +C C119 1 0.26491150 0.18362203 0.00430592 1 -0.067721 0 -0.098837 -0.153361 0 3.983904 0 +C C120 1 0.55864532 0.25119928 0.79454134 1 0.972802 0 0.146501 0.088701 0 3.914636 0 +C C121 1 0.94135483 0.75120180 0.70545796 1 0.972938 0 0.146504 0.088778 0 3.914573 0 +C C122 1 0.44135516 0.74880088 0.20545766 1 0.972924 0 0.146477 0.088725 0 3.914556 0 +C C123 1 0.05864086 0.24879655 0.29453783 1 0.972767 0 0.146557 0.088874 0 3.91464 0 +C C124 1 0.57924249 0.30208890 0.91327511 1 0.252581 0 0.004583 -0.106475 0 3.939062 0 +C C125 1 0.92076356 0.80209579 0.58672546 1 0.251815 0 0.004591 -0.10661 0 3.938996 0 +C C126 1 0.42076403 0.69790944 0.08672431 1 0.252204 0 0.004623 -0.106494 0 3.938945 0 +C C127 1 0.07923576 0.19791043 0.41327058 1 0.251787 0 0.004567 -0.106626 0 3.938806 0 +C C128 1 0.72469250 0.26853017 0.90178546 1 0.452141 0 -0.002228 -0.037916 0 4.007026 0 +C C129 1 0.77531487 0.76853641 0.59821424 1 0.451978 0 -0.00225 -0.03772 0 4.006895 0 +C C130 1 0.27531403 0.73146818 0.09821396 1 0.452108 0 -0.002256 -0.03787 0 4.006853 0 +C C131 1 0.22468323 0.23147102 0.40178286 1 0.452499 0 -0.002137 -0.037716 0 4.006983 0 +C C132 1 0.30876696 0.31875165 0.82804695 1 0.313687 0 -0.052023 -0.074027 0 3.869209 0 +C C133 1 0.19124087 0.81875504 0.67195431 1 0.314011 0 -0.052092 -0.074228 0 3.86947 0 +C C134 1 0.69123713 0.68124609 0.17195345 1 0.313917 0 -0.052029 -0.07405 0 3.869279 0 +C C135 1 0.80875721 0.18124695 0.32804337 1 0.314095 0 -0.052139 -0.074301 0 3.869546 0 +C C136 1 0.30135937 0.40532192 0.79688814 1 -0.033849 0 -0.160721 -0.155898 0 3.950119 0 +C C137 1 0.19864101 0.90532450 0.70311096 1 -0.034055 0 -0.16068 -0.155924 0 3.950104 0 +C C138 1 0.69864836 0.59467400 0.20311136 1 -0.034049 0 -0.160714 -0.155923 0 3.949974 0 +C C139 1 0.80135830 0.09467687 0.29688565 1 -0.033433 0 -0.160668 -0.155838 0 3.950015 0 +C C140 1 0.13048476 0.43505833 0.76917954 1 -0.00907 0 -0.167098 -0.181147 0 3.919486 0 +C C141 1 0.36951795 0.93506192 0.73082013 1 -0.008774 0 -0.167147 -0.181281 0 3.919398 0 +C C142 1 0.86952055 0.56493820 0.23082037 1 -0.008756 0 -0.167162 -0.181303 0 3.919529 0 +C C143 1 0.63048253 0.06493824 0.26917887 1 -0.00885 0 -0.167157 -0.181248 0 3.919418 0 +C C144 1 0.02167713 0.43965296 0.83304046 1 0.289872 0 -0.046566 -0.056129 0 3.89289 0 +C C145 1 0.47832555 0.93965752 0.66696034 1 0.289968 0 -0.046551 -0.05602 0 3.89293 0 +C C146 1 0.97832576 0.56034539 0.16695929 1 0.28988 0 -0.046566 -0.056088 0 3.892977 0 +C C147 1 0.52167733 0.06034386 0.33303998 1 0.289934 0 -0.04654 -0.056162 0 3.892831 0 +C C148 1 0.83272339 0.55655553 0.80304515 1 0.993393 0 0.143846 0.085453 0 3.911124 0 +C C149 1 0.66728206 0.05655601 0.69695736 1 0.993367 0 0.143813 0.085546 0 3.911146 0 +C C150 1 0.16728557 0.44344342 0.19695329 1 0.993474 0 0.143895 0.085549 0 3.911141 0 +C C151 1 0.33272077 0.94344354 0.30304642 1 0.993381 0 0.143837 0.085467 0 3.91117 0 +C C152 1 0.74315150 0.43835555 0.75460250 1 0.27088 0 0.003833 -0.10031 0 3.8919 0 +C C153 1 0.75685058 0.93835302 0.74539702 1 0.270811 0 0.003861 -0.100304 0 3.89185 0 +C C154 1 0.25685139 0.56164582 0.24539724 1 0.27086 0 0.003867 -0.100306 0 3.891838 0 +C C155 1 0.24315108 0.06164654 0.25460379 1 0.270919 0 0.003814 -0.10033 0 3.891785 0 +C C156 1 0.63442882 0.49791004 0.72857758 1 0.408682 0 0.00516 -0.025238 0 3.992225 0 +C C157 1 0.86557549 0.99790611 0.77142406 1 0.408621 0 0.005209 -0.025055 0 3.992171 0 +C C158 1 0.36557891 0.50209073 0.27142192 1 0.408638 0 0.005224 -0.025167 0 3.992352 0 +C C159 1 0.13442617 0.00209102 0.22857675 1 0.408684 0 0.005213 -0.025223 0 3.992178 0 +N N160 1 0.71021575 0.23714881 0.82723935 1 -1.22968 0 -0.358982 -0.301311 0 3.614932 0 +N N161 1 0.78979291 0.73715277 0.67276004 1 -1.229227 0 -0.358944 -0.301499 0 3.614982 0 +N N162 1 0.28979200 0.76285015 0.17275957 1 -1.229572 0 -0.358967 -0.301364 0 3.614958 0 +N N163 1 0.21020885 0.26284921 0.32723444 1 -1.229667 0 -0.359094 -0.301583 0 3.614994 0 +N N164 1 0.47565200 0.29023652 0.84507951 1 -1.235623 0 -0.238503 0.047617 0 3.79221 0 +N N165 1 0.02435351 0.79024125 0.65492060 1 -1.235478 0 -0.238488 0.047759 0 3.791953 0 +N N166 1 0.52435209 0.70976122 0.15492089 1 -1.235372 0 -0.238491 0.047672 0 3.792019 0 +N N167 1 0.97564342 0.20976073 0.34507354 1 -1.235749 0 -0.238428 0.047843 0 3.791969 0 +N N168 1 0.86721120 0.47648896 0.80202961 1 -1.244532 0 -0.24219 0.041589 0 3.789195 0 +N N169 1 0.63279318 0.97648917 0.69797158 1 -1.244508 0 -0.242174 0.041577 0 3.789172 0 +N N170 1 0.13279412 0.52350999 0.19796972 1 -1.244484 0 -0.242217 0.041565 0 3.789024 0 +N N171 1 0.36720603 0.02350978 0.30203137 1 -1.244523 0 -0.242169 0.041644 0 3.789178 0 +N N172 1 0.69175222 0.57125482 0.75923106 1 -1.225509 0 -0.361271 -0.289293 0 3.633822 0 +N N173 1 0.80825317 0.07125198 0.74077308 1 -1.225466 0 -0.36141 -0.28961 0 3.63401 0 +N N174 1 0.30825672 0.42874474 0.24076852 1 -1.225623 0 -0.361425 -0.289548 0 3.634166 0 +N N175 1 0.19175087 0.92874516 0.25923020 1 -1.225527 0 -0.361345 -0.289387 0 3.633844 0 +O O176 1 0.95914748 0.25288844 0.69615588 1 -1.161988 0 -0.342172 -0.565493 0 2.312489 0 +O O177 1 0.54083935 0.75288801 0.80384421 1 -1.162 0 -0.342257 -0.565498 0 2.312248 0 +O O178 1 0.04084330 0.74711354 0.30384475 1 -1.16208 0 -0.342252 -0.565482 0 2.312413 0 +O O179 1 0.45914666 0.24711397 0.19615206 1 -1.161998 0 -0.342197 -0.565466 0 2.312333 0 +O O180 1 0.70416034 0.23044345 0.63819411 1 -1.188238 0 -0.33902 -0.575872 0 2.12247 0 +O O181 1 0.79584481 0.73046442 0.86179874 1 -1.188175 0 -0.339051 -0.575826 0 2.122282 0 +O O182 1 0.29584260 0.76954581 0.36180218 1 -1.188138 0 -0.339029 -0.575845 0 2.122439 0 +O O183 1 0.20414975 0.26955392 0.13819236 1 -1.188293 0 -0.339094 -0.576015 0 2.122303 0 +O O184 1 0.54769457 0.32345083 0.37051185 1 -1.181498 0 -0.346437 -0.571972 0 2.346734 0 +O O185 1 0.95231030 0.82345018 0.12948373 1 -1.181548 0 -0.346384 -0.571875 0 2.346994 0 +O O186 1 0.45230590 0.67654752 0.62948772 1 -1.181465 0 -0.346402 -0.57185 0 2.346881 0 +O O187 1 0.04768657 0.17653242 0.87051386 1 -1.181161 0 -0.346328 -0.571856 0 2.34689 0 +O O188 1 0.70986239 0.40372838 0.30921718 1 -1.181363 0 -0.334318 -0.560173 0 2.104209 0 +O O189 1 0.79012757 0.90370376 0.19079017 1 -1.181165 0 -0.334249 -0.560138 0 2.104059 0 +O O190 1 0.29013078 0.59627966 0.69078477 1 -1.181252 0 -0.334265 -0.5601 0 2.104193 0 +O O191 1 0.20987401 0.09626733 0.80921639 1 -1.181256 0 -0.334324 -0.560153 0 2.104257 0 +O O192 1 0.22337100 0.41766306 0.51191436 1 -1.07974 0 -0.19667 -0.169546 0 2.546695 0 +O O193 1 0.27662813 0.91767114 0.98808574 1 -1.079803 0 -0.196615 -0.169447 0 2.546595 0 +O O194 1 0.77662340 0.58233650 0.48808711 1 -1.079747 0 -0.196654 -0.169558 0 2.546598 0 +O O195 1 0.72336865 0.08233932 0.01191819 1 -1.079989 0 -0.19663 -0.169502 0 2.546648 0 diff --git a/qmof_database/relaxed_structures/qmof-64004a0.cif b/qmof_database/relaxed_structures/qmof-64004a0.cif new file mode 100644 index 0000000000000000000000000000000000000000..756b0de0ab921b3b60ce16290e3e3cc2f357a138 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-64004a0.cif @@ -0,0 +1,143 @@ +# generated using pymatgen +data_CuH19C22S2N7O4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.64699549 +_cell_length_b 11.30987172 +_cell_length_c 13.22056316 +_cell_angle_alpha 90.20337621 +_cell_angle_beta 98.61471614 +_cell_angle_gamma 109.56273380 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH19C22S2N7O4 +_chemical_formula_sum 'Cu2 H38 C44 S4 N14 O8' +_cell_volume 1480.68342401 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cu Cu0 1 0.99998827 0.49999121 0.99999653 1 1.037718 -0.540882 0.771766 0.728208 -0.732049 2.450598 -0.54 +Cu Cu1 1 0.49999062 0.50002090 0.99999654 1 1.032748 0.55944 0.770474 0.729224 0.747122 2.472245 0.559 +H H2 1 0.88858874 0.17556632 0.69685968 1 0.437992 -0.000139 0.331551 0.289523 -7.4e-05 0.902913 0.0 +H H3 1 0.11141330 0.82443108 0.30314694 1 0.437823 -0.000139 0.331585 0.289568 -7.4e-05 0.902927 0.0 +H H4 1 0.94048471 0.30146599 0.84370160 1 0.146617 -0.002751 0.114003 0.098689 -0.001357 1.021604 -0.002 +H H5 1 0.05952676 0.69853363 0.15629642 1 0.145965 -0.002753 0.113946 0.098681 -0.001358 1.021542 -0.002 +H H6 1 0.01718262 0.68380231 0.83450636 1 0.119558 -0.002209 0.113442 0.093102 -0.000967 1.014271 -0.001 +H H7 1 0.98283262 0.31619724 0.16549136 1 0.11954 -0.002207 0.11342 0.093104 -0.000966 1.014326 -0.001 +H H8 1 0.98552036 0.67191703 0.64144041 1 0.124749 -0.00152 0.112779 0.125325 -0.000798 1.000001 -0.001 +H H9 1 0.01449419 0.32808078 0.35855488 1 0.124723 -0.00152 0.112708 0.125368 -0.000798 0.999929 -0.001 +H H10 1 0.92074357 0.46170694 0.54803521 1 0.08888 -4.3e-05 0.11141 0.122145 -1.2e-05 1.033467 0.0 +H H11 1 0.07924666 0.53828468 0.45196215 1 0.088826 -4.3e-05 0.111474 0.122215 -1.2e-05 1.033457 0.0 +H H12 1 0.73492639 0.88439356 0.25858759 1 0.458619 0.000109 0.331768 0.289165 5.6e-05 0.909139 0.0 +H H13 1 0.26508819 0.11561863 0.74142120 1 0.458591 0.000109 0.331776 0.289233 5.6e-05 0.909171 0.0 +H H14 1 0.63862650 0.73327613 0.12729432 1 0.122897 0.002644 0.119128 0.10143 0.001194 1.012323 0.002 +H H15 1 0.36136947 0.26673468 0.87271367 1 0.123318 0.002642 0.119197 0.101586 0.001193 1.012216 0.002 +H H16 1 0.61117906 0.36358044 0.16751659 1 0.132163 0.002504 0.120958 0.103912 0.001203 0.992705 0.002 +H H17 1 0.38878654 0.63642574 0.83247159 1 0.132439 0.002504 0.120944 0.103851 0.001203 0.992941 0.002 +H H18 1 0.74128740 0.41673335 0.34529717 1 0.107265 0.001625 0.112359 0.122864 0.000842 0.998723 0.001 +H H19 1 0.25870124 0.58326385 0.65468812 1 0.107371 0.001625 0.112349 0.122804 0.000842 0.99874 0.001 +H H20 1 0.81547349 0.63959754 0.41873092 1 0.133336 6.7e-05 0.112831 0.131303 3.1e-05 1.013305 0.0 +H H21 1 0.18454662 0.36040233 0.58125983 1 0.133053 6.7e-05 0.11283 0.131346 3.1e-05 1.013373 0.0 +H H22 1 0.70830555 0.01879651 0.53896698 1 0.092304 -1.4e-05 0.104724 0.126101 -7e-06 0.998928 0.0 +H H23 1 0.29169325 0.98119754 0.46103380 1 0.092317 -1.4e-05 0.104689 0.126049 -7e-06 0.99899 0.0 +H H24 1 0.87427843 0.02171578 0.58331741 1 0.057517 2e-06 0.102038 0.111978 4e-06 0.99427 0.0 +H H25 1 0.12571999 0.97827489 0.41669151 1 0.05754 2e-06 0.102018 0.111998 4e-06 0.994262 0.0 +H H26 1 0.75448917 0.04571968 0.36137623 1 0.066393 -1e-06 0.105438 0.119498 -3e-06 0.978147 0.0 +H H27 1 0.24552818 0.95428516 0.63862728 1 0.066132 -1e-06 0.105458 0.119461 -3e-06 0.978239 0.0 +H H28 1 0.92925500 0.07797325 0.40341373 1 0.083009 -8e-06 0.108708 0.130024 -7e-06 0.985604 0.0 +H H29 1 0.07075746 0.92201929 0.59660531 1 0.082652 -7e-06 0.108679 0.129939 -7e-06 0.985561 0.0 +H H30 1 0.46265298 0.89143916 0.38467360 1 0.092217 3e-06 0.109144 0.124012 1e-06 1.03549 0.0 +H H31 1 0.53735682 0.10856103 0.61533106 1 0.092119 3e-06 0.109151 0.124003 1e-06 1.035484 0.0 +H H32 1 0.39830747 0.77613320 0.21178362 1 0.097107 7.8e-05 0.097279 0.101423 9.1e-05 1.024689 0.0 +H H33 1 0.60169203 0.22386738 0.78821904 1 0.097041 7.8e-05 0.097276 0.101411 9.1e-05 1.024708 0.0 +H H34 1 0.34768637 0.54513856 0.19883658 1 0.109918 -0.000123 0.100706 0.106998 -0.000107 1.031798 0.0 +H H35 1 0.65230796 0.45485858 0.80116227 1 0.109921 -0.000122 0.100718 0.107005 -0.000107 1.031833 0.0 +H H36 1 0.35571184 0.42679101 0.35566568 1 0.104894 -0.000128 0.105248 0.110436 -0.000124 1.008067 0.0 +H H37 1 0.64428169 0.57320412 0.64433526 1 0.104953 -0.000128 0.105259 0.110501 -0.000124 1.008072 0.0 +H H38 1 0.41836457 0.54251008 0.52860786 1 0.099494 -3e-06 0.107775 0.108487 3e-06 1.051353 0.0 +H H39 1 0.58163157 0.45748686 0.47139348 1 0.09961 -3e-06 0.107757 0.108462 3e-06 1.051362 0.0 +C C40 1 0.34379849 0.68021652 0.01552036 1 0.475671 0.003446 0.146553 0.284087 0.004306 4.340262 0.008 +C C41 1 0.65619644 0.31981558 0.98448312 1 0.476369 0.003446 0.14678 0.284186 0.004311 4.339995 0.008 +C C42 1 0.81492966 0.65245778 0.95479191 1 0.506018 -0.005846 0.136727 0.273332 -0.0069 4.358078 -0.01 +C C43 1 0.18504757 0.34752505 0.04519894 1 0.504984 -0.005864 0.136666 0.273152 -0.006903 4.357991 -0.01 +C C44 1 0.92508183 0.36482074 0.68793579 1 0.3163 -0.005463 0.103142 0.204317 -0.003893 4.044266 -0.005 +C C45 1 0.07492844 0.63517108 0.31206553 1 0.316107 -0.005463 0.103193 0.204488 -0.003893 4.044581 -0.005 +C C46 1 0.94756335 0.38050565 0.79508458 1 0.491308 0.001768 0.042747 -0.017014 0.000252 3.922073 0.001 +C C47 1 0.05243995 0.61949015 0.20491683 1 0.49215 0.001768 0.042741 -0.017105 0.000251 3.922213 0.001 +C C48 1 0.99080730 0.59539969 0.79009104 1 0.503271 0.00121 0.041815 0.071944 -7.5e-05 3.941623 0.001 +C C49 1 0.00921466 0.40459763 0.20990891 1 0.503354 0.001212 0.041886 0.071842 -7.4e-05 3.941864 0.001 +C C50 1 0.97192949 0.58739146 0.68370702 1 -0.098259 -0.006319 -0.077301 -0.095804 -0.004398 3.977063 -0.005 +C C51 1 0.02807274 0.41260642 0.31629207 1 -0.098264 -0.006316 -0.077305 -0.095828 -0.004396 3.977363 -0.005 +C C52 1 0.93792761 0.47140837 0.63108785 1 0.112435 0.003786 -0.073814 -0.130564 0.002595 3.919115 0.002 +C C53 1 0.06207121 0.52858572 0.36891218 1 0.11244 0.003786 -0.073851 -0.130671 0.002595 3.919627 0.002 +C C54 1 0.73295607 0.70405513 0.27913102 1 0.329598 0.00582 0.100378 0.206404 0.004016 4.032107 0.005 +C C55 1 0.26703528 0.29594886 0.72086625 1 0.329585 0.005821 0.100367 0.206544 0.004016 4.032002 0.005 +C C56 1 0.66413316 0.66671099 0.17898671 1 0.526631 -0.001317 0.045801 -0.01161 0.000153 3.910544 -0.001 +C C57 1 0.33586115 0.33330046 0.82101201 1 0.526327 -0.001316 0.045719 -0.011993 0.000154 3.910263 -0.001 +C C58 1 0.64873279 0.45929517 0.20095331 1 0.515214 -0.001279 0.048233 0.09005 -7.6e-05 3.900592 -0.001 +C C59 1 0.35124442 0.54071152 0.79903706 1 0.515339 -0.001283 0.048263 0.090053 -7.7e-05 3.900846 -0.001 +C C60 1 0.71983881 0.48992847 0.30004207 1 -0.042107 0.006335 -0.080238 -0.101693 0.00438 3.987183 0.005 +C C61 1 0.28016062 0.51006957 0.69994078 1 -0.043825 0.006334 -0.080291 -0.101659 0.00438 3.987455 0.005 +C C62 1 0.76219826 0.61306425 0.34091668 1 -0.002683 -0.003914 -0.076746 -0.139193 -0.002695 3.927437 -0.002 +C C63 1 0.23781047 0.38693804 0.65907052 1 -0.000859 -0.003914 -0.076673 -0.139285 -0.002696 3.927825 -0.002 +C C64 1 0.85418988 0.20105365 0.54391732 1 1.417434 -0.000253 0.24593 0.537 -0.000249 4.064163 0.0 +C C65 1 0.14580856 0.79893232 0.45609064 1 1.417304 -0.000253 0.246038 0.537253 -0.000249 4.06398 0.0 +C C66 1 0.81403888 0.06004715 0.52650756 1 -0.04176 -0.000193 -0.160555 -0.280329 -0.000135 3.950976 0.0 +C C67 1 0.18596345 0.93994620 0.47350270 1 -0.041589 -0.000193 -0.160489 -0.280401 -0.000135 3.950892 0.0 +C C68 1 0.82753866 0.02286922 0.41881519 1 -0.043836 0.000208 -0.159095 -0.28374 0.000142 3.953345 0.0 +C C69 1 0.17247324 0.97712666 0.58119635 1 -0.043511 0.000208 -0.159094 -0.283496 0.000142 3.953288 0.0 +C C70 1 0.81374860 0.88509732 0.40912948 1 1.391321 0.000307 0.243527 0.532175 0.000277 4.060181 0.0 +C C71 1 0.18626170 0.11489934 0.59087054 1 1.391433 0.000307 0.243577 0.532168 0.000278 4.060378 0.0 +C C72 1 0.44462860 0.72158493 0.46419866 1 0.151957 -1.1e-05 0.071229 0.06299 2e-06 3.951044 0.0 +C C73 1 0.55537114 0.27841388 0.53580168 1 0.151949 -1.1e-05 0.071176 0.062967 2e-06 3.951176 0.0 +C C74 1 0.43936326 0.79018112 0.37691624 1 0.053845 -1.3e-05 -0.087844 -0.137266 -5e-06 3.966454 0.0 +C C75 1 0.56064193 0.20981942 0.62308484 1 0.053932 -1.3e-05 -0.087868 -0.137342 -5e-06 3.966573 0.0 +C C76 1 0.40427128 0.72538739 0.28131990 1 -0.03944 -1.5e-05 -0.090851 -0.076943 7e-06 3.981968 0.0 +C C77 1 0.59573312 0.27461598 0.71868197 1 -0.039465 -1.5e-05 -0.090796 -0.076841 7e-06 3.981857 0.0 +C C78 1 0.37470471 0.59509739 0.27382186 1 -0.093815 -7.9e-05 -0.075237 -0.046488 -0.000115 3.923729 0.0 +C C79 1 0.62529975 0.40490612 0.72617775 1 -0.093734 -7.8e-05 -0.075293 -0.046559 -0.000115 3.923847 0.0 +C C80 1 0.37941891 0.52831623 0.36216686 1 -0.046078 -8.9e-05 -0.082456 -0.069157 -0.000101 3.965759 0.0 +C C81 1 0.62058725 0.47168437 0.63783282 1 -0.046474 -8.9e-05 -0.082489 -0.069211 -0.000101 3.965894 0.0 +C C82 1 0.41456781 0.59162021 0.45832092 1 0.039188 1.6e-05 -0.080966 -0.12441 3.6e-05 3.961152 0.0 +C C83 1 0.58543381 0.40837855 0.54167965 1 0.039514 1.6e-05 -0.080899 -0.124382 3.6e-05 3.96119 0.0 +S S84 1 0.24171099 0.75888280 0.00476757 1 0.118597 0.027632 -0.174156 -0.343151 0.017517 2.250703 0.017 +S S85 1 0.75829236 0.24116571 0.99522932 1 0.118866 0.027655 -0.174263 -0.343225 0.01753 2.25105 0.017 +S S86 1 0.70343951 0.70868838 0.89988951 1 0.143099 -0.040794 -0.166668 -0.318654 -0.026138 2.263939 -0.023 +S S87 1 0.29653330 0.29130004 0.10011998 1 0.143337 -0.040806 -0.166731 -0.318636 -0.026146 2.263866 -0.023 +N N88 1 0.42192582 0.62504717 0.02657212 1 -1.272637 0.068618 -0.441874 -0.522587 0.04677 3.433396 0.055 +N N89 1 0.57804926 0.37496372 0.97342803 1 -1.273574 0.068627 -0.441938 -0.522546 0.046772 3.432581 0.055 +N N90 1 0.89787171 0.61284710 0.99781407 1 -1.315275 -0.067486 -0.4468 -0.520909 -0.045522 3.376127 -0.053 +N N91 1 0.10210593 0.38713677 0.00217536 1 -1.314457 -0.067472 -0.446657 -0.520716 -0.045521 3.375883 -0.053 +N N92 1 0.97830143 0.49252645 0.84390300 1 -1.217372 -0.097515 -0.334905 -0.189413 -0.067707 3.650878 -0.085 +N N93 1 0.02170686 0.50747713 0.15609404 1 -1.217491 -0.097508 -0.334841 -0.189269 -0.067701 3.650816 -0.085 +N N94 1 0.89216328 0.24274938 0.64546428 1 -1.229708 -0.001227 -0.396613 -0.384386 -0.000701 3.586152 -0.001 +N N95 1 0.10783790 0.75724349 0.35453901 1 -1.229402 -0.001227 -0.396769 -0.384728 -0.000701 3.586085 -0.001 +N N96 1 0.62221401 0.54736560 0.14208071 1 -1.194493 0.102307 -0.327198 -0.188086 0.070255 3.622466 0.089 +N N97 1 0.37777598 0.45265169 0.85791773 1 -1.195051 0.102307 -0.327304 -0.187992 0.070251 3.622308 0.089 +N N98 1 0.76500699 0.83031710 0.31151726 1 -1.259529 0.001246 -0.398488 -0.389161 0.000692 3.580494 0.001 +N N99 1 0.23500916 0.16968712 0.68848153 1 -1.259375 0.001246 -0.398468 -0.389239 0.000692 3.580595 0.001 +N N100 1 0.48312356 0.78768438 0.56564173 1 0.376056 -3.9e-05 0.053576 0.511775 -1.2e-05 4.206539 0.0 +N N101 1 0.51687484 0.21231343 0.43435992 1 0.375855 -3.9e-05 0.053655 0.511976 -1.2e-05 4.206509 0.0 +O O102 1 0.85023122 0.27189792 0.47348068 1 -1.159921 -0.000397 -0.285521 -0.480605 -0.000257 2.135411 0.0 +O O103 1 0.14977685 0.72809316 0.52651807 1 -1.160058 -0.000397 -0.28558 -0.480628 -0.000257 2.135698 0.0 +O O104 1 0.84753674 0.82830625 0.48220774 1 -1.150158 0.000357 -0.28879 -0.472725 0.000226 2.095372 0.0 +O O105 1 0.15247463 0.17168833 0.51779459 1 -1.150078 0.000357 -0.288816 -0.472724 0.000226 2.095477 0.0 +O O106 1 0.51600618 0.73201983 0.64024037 1 -0.466379 -0.000155 -0.125849 -0.33609 -0.000142 1.973153 0.0 +O O107 1 0.48398810 0.26797242 0.35976054 1 -0.466081 -0.000155 -0.12587 -0.336149 -0.000142 1.973134 0.0 +O O108 1 0.48157546 0.89714656 0.57162478 1 -0.504626 -3.7e-05 -0.140093 -0.359205 -1.8e-05 2.004725 0.0 +O O109 1 0.51842887 0.10285182 0.42838065 1 -0.504756 -3.7e-05 -0.140141 -0.359325 -1.8e-05 2.004698 0.0 diff --git a/qmof_database/relaxed_structures/qmof-6d42025.cif b/qmof_database/relaxed_structures/qmof-6d42025.cif new file mode 100644 index 0000000000000000000000000000000000000000..a715da4df8df55a8efa27ad6bbb95098269921a1 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-6d42025.cif @@ -0,0 +1,87 @@ +# generated using pymatgen +data_BiH9C5SNClO2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.57147611 +_cell_length_b 7.23758139 +_cell_length_c 10.12511757 +_cell_angle_alpha 89.99954043 +_cell_angle_beta 105.42037218 +_cell_angle_gamma 90.00017138 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural BiH9C5SNClO2 +_chemical_formula_sum 'Bi2 H18 C10 S2 N2 Cl2 O4' +_cell_volume 464.23076430 +_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 +Bi Bi0 1 0.40332929 0.50134588 0.05742624 1 0 1.319204 0 2.35075 0 0 1.143885 0 2.829057 0 0 1.200916 0 2.795287 0 0 0.673013 1.102477 0 2.854918 0 +Bi Bi1 1 0.59667671 0.00134267 0.94258089 1 0 1.319226 0 2.35079 0 0 1.143898 0 2.829094 0 0 1.200907 0 2.79532 0 0 0.673032 1.10249 0 2.854957 0 +H H2 1 0.29089891 0.67577427 0.28578415 1 0 0.30356 0 0.886323 0 0 0.296631 0 0.93423 0 0 0.302777 0 0.93055 0 0 0.302828 0.292179 0 0.937086 0 +H H3 1 0.70909311 0.17576701 0.71422262 1 0 0.303564 0 0.886324 0 0 0.296624 0 0.934257 0 0 0.30277 0 0.930571 0 0 0.302827 0.292172 0 0.937111 0 +H H4 1 0.09821541 0.72871651 0.14585200 1 0 0.319946 0 0.913685 0 0 0.301639 0 0.978031 0 0 0.310383 0 0.971052 0 0 0.291853 0.295315 0 0.983297 0 +H H5 1 0.90179219 0.22872064 0.85414124 1 0 0.319963 0 0.913668 0 0 0.3017 0 0.977976 0 0 0.310454 0 0.970988 0 0 0.291865 0.295372 0 0.983256 0 +H H6 1 0.95219472 0.51004580 0.27973021 1 0 0.084513 0 0.938312 0 0 0.09445 0 1.000796 0 0 0.096529 0 0.999724 0 0 0.105928 0.093119 0 1.001463 0 +H H7 1 0.04780324 0.01004636 0.72026664 1 0 0.08452 0 0.938357 0 0 0.094447 0 1.000842 0 0 0.096525 0 0.999771 0 0 0.105922 0.093116 0 1.00151 0 +H H8 1 0.03100292 0.07345836 0.23330214 1 0 0.115412 0 0.971354 0 0 0.131242 0 1.040525 0 0 0.133379 0 1.039903 0 0 0.081143 0.12974 0 1.040961 0 +H H9 1 0.96899821 0.57346069 0.76669191 1 0 0.115455 0 0.971365 0 0 0.131258 0 1.040559 0 0 0.1334 0 1.039924 0 0 0.081142 0.129757 0 1.040994 0 +H H10 1 0.19294196 0.05020953 0.40354709 1 0 0.109371 0 0.937071 0 0 0.133689 0 0.992125 0 0 0.135192 0 0.991885 0 0 0.085836 0.132738 0 0.992087 0 +H H11 1 0.80704978 0.55021885 0.59645147 1 0 0.109358 0 0.93713 0 0 0.133715 0 0.992136 0 0 0.135214 0 0.991899 0 0 0.085851 0.132766 0 0.992095 0 +H H12 1 0.95514387 0.18189976 0.37066800 1 0 0.110705 0 0.946251 0 0 0.131606 0 1.008834 0 0 0.133091 0 1.008751 0 0 0.086368 0.130347 0 1.009155 0 +H H13 1 0.04484794 0.68190666 0.62932586 1 0 0.110701 0 0.946291 0 0 0.131605 0 1.008872 0 0 0.133085 0 1.008794 0 0 0.086368 0.130348 0 1.009191 0 +H H14 1 0.40726129 0.30291648 0.52597779 1 0 0.105329 0 0.964398 0 0 0.125914 0 1.029352 0 0 0.127584 0 1.028637 0 0 0.080582 0.124273 0 1.030592 0 +H H15 1 0.59273242 0.80291969 0.47402754 1 0 0.105295 0 0.964378 0 0 0.125871 0 1.029349 0 0 0.127534 0 1.028641 0 0 0.080551 0.124231 0 1.030587 0 +H H16 1 0.41292784 0.52392857 0.45422665 1 0 0.093807 0 0.976256 0 0 0.112107 0 1.045355 0 0 0.113636 0 1.044782 0 0 0.080633 0.111246 0 1.045369 0 +H H17 1 0.58706070 0.02393391 0.54577053 1 0 0.093761 0 0.976304 0 0 0.112049 0 1.045423 0 0 0.113578 0 1.04485 0 0 0.080614 0.111189 0 1.045437 0 +H H18 1 0.18574132 0.44909635 0.50492078 1 0 0.110203 0 0.947305 0 0 0.134829 0 1.00326 0 0 0.135837 0 1.004094 0 0 0.087426 0.134052 0 1.003268 0 +H H19 1 0.81424604 0.94910268 0.49507179 1 0 0.110297 0 0.947159 0 0 0.134915 0 1.003123 0 0 0.135923 0 1.003956 0 0 0.087432 0.134143 0 1.003125 0 +C C20 1 0.94500998 0.38919434 0.08625131 1 0 0.679126 0 3.782704 0 0 0.620882 0 4.087903 0 0 0.656613 0 4.079137 0 0 0.226276 0.596326 0 4.093359 0 +C C21 1 0.05500108 0.88919118 0.91375048 1 0 0.679219 0 3.782877 0 0 0.620938 0 4.088095 0 0 0.656643 0 4.079336 0 0 0.226246 0.596378 0 4.09356 0 +C C22 1 0.06814873 0.46575111 0.22533118 1 0 -0.018921 0 3.606063 0 0 -0.043645 0 3.844247 0 0 -0.04569 0 3.857757 0 0 -0.002673 -0.041985 0 3.834812 0 +C C23 1 0.93185295 0.96575601 0.77466861 1 0 -0.01893 0 3.606024 0 0 -0.043628 0 3.844216 0 0 -0.045676 0 3.85774 0 0 -0.002595 -0.041966 0 3.834772 0 +C C24 1 0.21509936 0.31989130 0.31600369 1 0 0.21438 0 3.513503 0 0 0.24235 0 3.758877 0 0 0.245631 0 3.778099 0 0 -0.000976 0.24019 0 3.745695 0 +C C25 1 0.78489901 0.81989820 0.68399638 1 0 0.214547 0 3.513392 0 0 0.242466 0 3.758808 0 0 0.245746 0 3.778028 0 0 -0.00093 0.240305 0 3.745629 0 +C C26 1 0.09055531 0.14572513 0.33098816 1 0 -0.342036 0 3.650651 0 0 -0.421868 0 3.887445 0 0 -0.424835 0 3.896493 0 0 -0.252278 -0.419495 0 3.881167 0 +C C27 1 0.90943806 0.64573254 0.66900715 1 0 -0.342153 0 3.650819 0 0 -0.421971 0 3.8876 0 0 -0.424926 0 3.896645 0 0 -0.252344 -0.4196 0 3.88132 0 +C C28 1 0.31032051 0.40533216 0.45748798 1 0 -0.340477 0 3.676251 0 0 -0.42325 0 3.917355 0 0 -0.426181 0 3.927486 0 0 -0.251456 -0.4208 0 3.910635 0 +C C29 1 0.68967797 0.90533901 0.54251360 1 0 -0.340541 0 3.676208 0 0 -0.423284 0 3.917327 0 0 -0.42621 0 3.927461 0 0 -0.251425 -0.420836 0 3.910602 0 +S S30 1 0.43681707 0.25283231 0.24337153 1 0 -0.454427 0 1.897948 0 0 -0.423936 0 2.229783 0 0 -0.440307 0 2.227105 0 0 -0.182164 -0.412168 0 2.232631 0 +S S31 1 0.56318452 0.75283919 0.75663737 1 0 -0.454501 0 1.898003 0 0 -0.424013 0 2.229851 0 0 -0.440382 0 2.227177 0 0 -0.182173 -0.412244 0 2.232702 0 +N N32 1 0.19236269 0.62300423 0.19840109 1 0 -0.611541 0 3.143136 0 0 -0.551931 0 3.361534 0 0 -0.571748 0 3.364021 0 0 -0.590329 -0.538555 0 3.359916 0 +N N33 1 0.80764026 0.12300455 0.80160384 1 0 -0.611566 0 3.143291 0 0 -0.551936 0 3.361473 0 0 -0.571752 0 3.363955 0 0 -0.590345 -0.538561 0 3.359853 0 +Cl Cl34 1 0.66573884 0.76274629 0.20179903 1 0 -0.538719 0 0.924918 0 0 -0.489458 0 1.177078 0 0 -0.507795 0 1.162163 0 0 -0.242352 -0.476278 0 1.189211 0 +Cl Cl35 1 0.33427079 0.26275227 0.79821905 1 0 -0.538701 0 0.924941 0 0 -0.489431 0 1.177081 0 0 -0.507788 0 1.162204 0 0 -0.242339 -0.476251 0 1.189213 0 +O O36 1 0.03544849 0.39592789 0.98894488 1 0 -0.599098 0 2.047843 0 0 -0.527684 0 2.281198 0 0 -0.557265 0 2.274962 0 0 -0.281464 -0.507052 0 2.285907 0 +O O37 1 0.96456572 0.89592484 0.01105640 1 0 -0.599159 0 2.047944 0 0 -0.527715 0 2.281291 0 0 -0.557217 0 2.275001 0 0 -0.281478 -0.507083 0 2.285997 0 +O O38 1 0.76344357 0.32047370 0.07309707 1 0 -0.660326 0 2.096044 0 0 -0.587477 0 2.347067 0 0 -0.617776 0 2.340844 0 0 -0.298211 -0.565695 0 2.350731 0 +O O39 1 0.23655627 0.82047779 0.92689732 1 0 -0.660368 0 2.096298 0 0 -0.587485 0 2.347303 0 0 -0.617798 0 2.341118 0 0 -0.298201 -0.565702 0 2.35097 0 diff --git a/qmof_database/relaxed_structures/qmof-6dd6876.cif b/qmof_database/relaxed_structures/qmof-6dd6876.cif new file mode 100644 index 0000000000000000000000000000000000000000..af95a05ba4422a4a0dddda2494ee2c47556b4d0d --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-6dd6876.cif @@ -0,0 +1,325 @@ +# generated using pymatgen +data_NiH27C34N3O8 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 11.13462369 +_cell_length_b 16.79723167 +_cell_length_c 19.70724770 +_cell_angle_alpha 89.99949666 +_cell_angle_beta 100.42395261 +_cell_angle_gamma 90.00019174 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural NiH27C34N3O8 +_chemical_formula_sum 'Ni4 H108 C136 N12 O32' +_cell_volume 3625.03157294 +_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 +Ni Ni0 1 0.71713553 0.26894251 0.27248379 1 1.170187 1.550125 0.66878 0.724368 1.780599 2.63339 1.535 +Ni Ni1 1 0.28285687 0.76894430 0.22751424 1 1.170049 1.550125 0.668778 0.724335 1.780607 2.633575 1.535 +Ni Ni2 1 0.28285736 0.73105868 0.72750643 1 1.170108 1.550121 0.668785 0.72437 1.780599 2.633259 1.535 +Ni Ni3 1 0.71714765 0.23105987 0.77248892 1 1.170061 1.550126 0.668868 0.724501 1.780605 2.633412 1.535 +H H4 1 0.28749641 0.17218893 0.55303557 1 0.629776 1.2e-05 0.340974 0.380493 1.6e-05 0.859873 0.0 +H H5 1 0.71247618 0.67220309 0.94697142 1 0.629359 1.2e-05 0.340926 0.380465 1.6e-05 0.859809 0.0 +H H6 1 0.71249545 0.82780988 0.44696012 1 0.62955 1.2e-05 0.340976 0.380525 1.6e-05 0.85993 0.0 +H H7 1 0.28754739 0.32778560 0.05304040 1 0.628887 1.2e-05 0.340954 0.38055 1.6e-05 0.859762 0.0 +H H8 1 0.69033941 0.18436126 0.16216797 1 0.620563 0.000485 0.318308 0.397319 0.000387 0.883901 0.0 +H H9 1 0.30967934 0.68436434 0.33782898 1 0.620478 0.000486 0.318366 0.397372 0.000387 0.883994 0.0 +H H10 1 0.30967819 0.81564053 0.83782240 1 0.62033 0.000486 0.318286 0.397269 0.000387 0.884074 0.0 +H H11 1 0.69033801 0.31564161 0.66217353 1 0.620369 0.000486 0.318291 0.397274 0.000387 0.884026 0.0 +H H12 1 0.83438280 0.21176163 0.18841979 1 0.642354 -1e-05 0.282201 0.368819 0.000111 0.982988 0.0 +H H13 1 0.16562754 0.71176229 0.31158923 1 0.642452 -1e-05 0.282188 0.368766 0.000112 0.983075 0.0 +H H14 1 0.16562915 0.78824195 0.81157808 1 0.642561 -1e-05 0.282219 0.36885 0.000111 0.983013 0.0 +H H15 1 0.83438966 0.28823950 0.68842088 1 0.642334 -1e-05 0.282222 0.368786 0.000111 0.983003 0.0 +H H16 1 0.81067489 0.76327849 0.22430818 1 0.035421 0.000119 0.092088 0.091754 2.1e-05 1.058083 0.0 +H H17 1 0.18932581 0.26328443 0.27568622 1 0.035446 0.000119 0.092117 0.091827 2.1e-05 1.05789 0.0 +H H18 1 0.18932433 0.23672152 0.77568577 1 0.035484 0.000119 0.092098 0.091841 2.1e-05 1.057832 0.0 +H H19 1 0.81067150 0.73671141 0.72431158 1 0.035638 0.000119 0.092093 0.09191 2.1e-05 1.057689 0.0 +H H20 1 0.62093058 0.83995126 0.18020052 1 0.059861 0.000145 0.092888 0.096839 3.3e-05 1.034871 0.0 +H H21 1 0.37906298 0.33995717 0.31979507 1 0.060014 0.000145 0.092917 0.096968 3.3e-05 1.034885 0.0 +H H22 1 0.37906879 0.16004458 0.81978584 1 0.059835 0.000145 0.092964 0.097013 3.3e-05 1.034715 0.0 +H H23 1 0.62093503 0.66002617 0.68021347 1 0.060176 0.000145 0.092952 0.096959 3.3e-05 1.034589 0.0 +H H24 1 0.63161272 0.98925208 0.17594223 1 0.084596 9.5e-05 0.094873 0.096451 2.5e-05 1.017356 0.0 +H H25 1 0.36838293 0.48925852 0.32405958 1 0.084554 9.5e-05 0.094943 0.096466 2.5e-05 1.017297 0.0 +H H26 1 0.36838101 0.01074554 0.82405164 1 0.084537 9.5e-05 0.094914 0.096445 2.5e-05 1.017409 0.0 +H H27 1 0.63163512 0.51072481 0.67595367 1 0.084434 9.5e-05 0.09492 0.096418 2.5e-05 1.017332 0.0 +H H28 1 0.82553040 0.05814630 0.21221224 1 0.068126 0.000618 0.095361 0.112829 0.00047 1.085845 0.0 +H H29 1 0.17446410 0.55815020 0.28779064 1 0.067888 0.000618 0.095497 0.113049 0.00047 1.085633 0.0 +H H30 1 0.17446412 0.94185013 0.78778780 1 0.067919 0.000618 0.095458 0.113012 0.00047 1.085638 0.0 +H H31 1 0.82555851 0.44184385 0.71222311 1 0.068308 0.000618 0.095433 0.113015 0.00047 1.085679 0.0 +H H32 1 0.97785646 0.09654408 0.28547198 1 0.06086 3.7e-05 0.100662 0.075004 -5.9e-05 1.007106 0.0 +H H33 1 0.02213547 0.59654781 0.21452729 1 0.060808 3.7e-05 0.100644 0.074972 -5.9e-05 1.007131 0.0 +H H34 1 0.02213992 0.90345651 0.71452674 1 0.060685 3.7e-05 0.100659 0.075011 -5.9e-05 1.007082 0.0 +H H35 1 0.97787776 0.40345993 0.78549812 1 0.059741 3.7e-05 0.100643 0.074963 -5.9e-05 1.006972 0.0 +H H36 1 0.02644450 0.09024480 0.20443268 1 0.094316 0.000119 0.107531 0.08555 6.5e-05 0.963801 0.0 +H H37 1 0.97355647 0.59024979 0.29557117 1 0.094184 0.000119 0.107546 0.085571 6.5e-05 0.963722 0.0 +H H38 1 0.97354912 0.90975223 0.79556676 1 0.094371 0.000119 0.107555 0.085638 6.5e-05 0.963637 0.0 +H H39 1 0.02644125 0.40974307 0.70445155 1 0.0947 0.000119 0.107538 0.085374 6.5e-05 0.963867 0.0 +H H40 1 0.12605193 0.10268169 0.39421195 1 0.095947 -6e-05 0.098899 0.100585 -0.000104 1.049173 0.0 +H H41 1 0.87393711 0.60270092 0.10579558 1 0.095745 -6e-05 0.098893 0.10062 -0.000104 1.049396 0.0 +H H42 1 0.87394266 0.89732070 0.60578505 1 0.095928 -6e-05 0.098947 0.10067 -0.000104 1.049134 0.0 +H H43 1 0.12608445 0.39730384 0.89422515 1 0.096266 -6e-05 0.098916 0.100574 -0.000104 1.049337 0.0 +H H44 1 0.48352506 0.18805457 0.37802549 1 0.140255 0.000117 0.104557 0.104263 6.9e-05 1.056542 0.0 +H H45 1 0.51646127 0.68805975 0.12199075 1 0.140161 0.000117 0.104576 0.104232 6.9e-05 1.05653 0.0 +H H46 1 0.51647486 0.81192996 0.62197920 1 0.140485 0.000117 0.104561 0.104231 6.9e-05 1.056575 0.0 +H H47 1 0.48355880 0.31193430 0.87801307 1 0.139807 0.000117 0.10461 0.104302 6.9e-05 1.056528 0.0 +H H48 1 0.24175981 0.10705558 0.19699803 1 0.111819 3.5e-05 0.109376 0.112039 -9e-06 1.001104 0.0 +H H49 1 0.75824470 0.60705883 0.30301368 1 0.11223 3.5e-05 0.109295 0.111914 -9e-06 1.000999 0.0 +H H50 1 0.75823572 0.89294502 0.80299704 1 0.112111 3.5e-05 0.109436 0.112134 -9e-06 1.001088 0.0 +H H51 1 0.24176495 0.39295368 0.69700728 1 0.11211 3.5e-05 0.109449 0.112125 -9e-06 1.001196 0.0 +H H52 1 0.70731269 0.09713128 0.30518964 1 0.141386 0.002183 0.123012 0.101473 0.00076 0.997321 0.001 +H H53 1 0.29269484 0.59713402 0.19480777 1 0.141175 0.002183 0.123058 0.101437 0.000759 0.997518 0.001 +H H54 1 0.29269200 0.90287170 0.69480542 1 0.141421 0.002183 0.123053 0.1014 0.00076 0.997415 0.001 +H H55 1 0.70731887 0.40287312 0.80519385 1 0.141505 0.002183 0.122988 0.10131 0.00076 0.997449 0.001 +H H56 1 0.81364205 0.00060195 0.39162394 1 0.083551 0.001143 0.106648 0.110923 0.000544 1.017593 0.0 +H H57 1 0.18635870 0.50060356 0.10837954 1 0.083389 0.001143 0.106674 0.110982 0.000544 1.017528 0.0 +H H58 1 0.18636264 0.99940163 0.60837112 1 0.083582 0.001142 0.106709 0.111048 0.000544 1.017591 0.0 +H H59 1 0.81363738 0.49939822 0.89163386 1 0.083516 0.001142 0.106633 0.110926 0.000544 1.017553 0.0 +H H60 1 0.01694488 0.19957559 0.49446147 1 0.078193 0.001081 0.112604 0.125916 0.000518 0.989362 0.0 +H H61 1 0.98303530 0.69957229 0.00554387 1 0.077881 0.001081 0.112582 0.125967 0.000518 0.989344 0.0 +H H62 1 0.98304328 0.80043573 0.50553636 1 0.077933 0.001081 0.112555 0.125924 0.000518 0.989231 0.0 +H H63 1 0.01694614 0.30042831 0.99446947 1 0.07809 0.001081 0.112624 0.125867 0.000518 0.989355 0.0 +H H64 1 0.90669743 0.28672773 0.39991896 1 0.104122 0.002076 0.126921 0.105944 0.000771 0.97641 0.001 +H H65 1 0.09329311 0.78672625 0.10008330 1 0.104197 0.002077 0.126887 0.105957 0.000772 0.976351 0.001 +H H66 1 0.09330640 0.71327823 0.60007346 1 0.103896 0.002077 0.126984 0.106099 0.000772 0.976339 0.001 +H H67 1 0.90669477 0.21327554 0.89992871 1 0.104125 0.002077 0.126959 0.106051 0.000772 0.97636 0.001 +H H68 1 0.72458126 0.44698902 0.29239537 1 0.131101 0.002321 0.117902 0.092291 0.000813 1.007633 0.002 +H H69 1 0.27540819 0.94699159 0.20759086 1 0.131258 0.002321 0.117973 0.092272 0.000813 1.007622 0.002 +H H70 1 0.27541717 0.55301218 0.70759241 1 0.131413 0.00232 0.117988 0.09229 0.000812 1.007699 0.002 +H H71 1 0.72458384 0.05301139 0.79239623 1 0.131082 0.002321 0.117914 0.092253 0.000813 1.007691 0.002 +H H72 1 0.63187108 0.54490289 0.36469854 1 0.165517 0.000998 0.10392 0.122933 0.000471 1.053934 0.001 +H H73 1 0.36812460 0.04490175 0.13528934 1 0.165274 0.000998 0.103884 0.122951 0.000471 1.053907 0.001 +H H74 1 0.36813910 0.45510307 0.63529609 1 0.165467 0.000998 0.103876 0.122896 0.000471 1.053941 0.001 +H H75 1 0.63187029 0.95509468 0.86469247 1 0.165441 0.000998 0.103947 0.122898 0.000471 1.054215 0.001 +H H76 1 0.53037792 0.57183471 0.45690410 1 0.076997 0.000143 0.110713 0.116208 0.000114 0.992113 0.0 +H H77 1 0.46961623 0.07182761 0.04307225 1 0.076487 0.000143 0.110671 0.116325 0.000114 0.992289 0.0 +H H78 1 0.46962595 0.42817065 0.54308579 1 0.076519 0.000143 0.110758 0.116348 0.000114 0.992154 0.0 +H H79 1 0.53037328 0.92815751 0.95690390 1 0.076787 0.000143 0.11075 0.116325 0.000114 0.991999 0.0 +H H80 1 0.54276918 0.34323263 0.48417172 1 0.112286 0.001089 0.110735 0.126767 0.000522 1.007127 0.001 +H H81 1 0.45721366 0.84322985 0.01581152 1 0.112174 0.001089 0.110733 0.126795 0.000522 1.006971 0.001 +H H82 1 0.45721567 0.65677154 0.51580901 1 0.112047 0.001089 0.110768 0.126857 0.000522 1.006816 0.001 +H H83 1 0.54277202 0.15675765 0.98417335 1 0.112409 0.001089 0.110676 0.126683 0.000522 1.007196 0.001 +H H84 1 0.63066183 0.25670697 0.40526317 1 0.068494 0.00252 0.117248 0.086557 0.000924 1.023177 0.002 +H H85 1 0.36931523 0.75670318 0.09472263 1 0.068742 0.002519 0.117202 0.086555 0.000923 1.023024 0.002 +H H86 1 0.36931572 0.74329958 0.59471625 1 0.068672 0.002521 0.117203 0.086557 0.000924 1.022986 0.002 +H H87 1 0.63067665 0.24328730 0.90527256 1 0.06871 0.002519 0.117243 0.086577 0.000923 1.023164 0.002 +H H88 1 0.79087116 0.33657820 0.14677309 1 0.115037 0.001798 0.118731 0.087144 0.000534 1.042592 0.001 +H H89 1 0.20911688 0.83657912 0.35322345 1 0.114867 0.001798 0.118705 0.087233 0.000535 1.042489 0.001 +H H90 1 0.20911632 0.66343074 0.85321300 1 0.114984 0.001798 0.118676 0.087099 0.000535 1.04258 0.001 +H H91 1 0.79088494 0.16342982 0.64677789 1 0.114764 0.001798 0.118727 0.087276 0.000534 1.042427 0.001 +H H92 1 0.71095748 0.42974514 0.05280194 1 0.088601 0.001003 0.107345 0.112827 0.000458 1.005779 0.0 +H H93 1 0.28903710 0.92973395 0.44720020 1 0.088531 0.001004 0.107384 0.112907 0.000458 1.005692 0.0 +H H94 1 0.28902529 0.57027451 0.94719125 1 0.08961 0.001003 0.107421 0.112993 0.000458 1.005554 0.0 +H H95 1 0.71097019 0.07026844 0.55280173 1 0.088934 0.001003 0.107375 0.112923 0.000458 1.005653 0.0 +H H96 1 0.40167831 0.53161165 0.03920629 1 0.056496 4.1e-05 0.103706 0.100668 4.5e-05 1.011917 0.0 +H H97 1 0.59831529 0.03160468 0.46079262 1 0.056625 4.1e-05 0.103654 0.10058 4.5e-05 1.01176 0.0 +H H98 1 0.59830532 0.46839788 0.96078952 1 0.056777 4.1e-05 0.103635 0.100491 4.5e-05 1.011605 0.0 +H H99 1 0.40169649 0.96839235 0.53921386 1 0.056744 4.1e-05 0.103649 0.100543 4.5e-05 1.011708 0.0 +H H100 1 0.38286506 0.44946245 0.14067650 1 0.075693 0.00112 0.104221 0.107473 0.000529 1.020763 0.0 +H H101 1 0.61711962 0.94946361 0.35931985 1 0.075857 0.00112 0.104207 0.107342 0.000529 1.020917 0.0 +H H102 1 0.61711763 0.55054351 0.85932023 1 0.076119 0.00112 0.104202 0.107315 0.000529 1.020933 0.0 +H H103 1 0.38288764 0.05053401 0.64068411 1 0.076116 0.00112 0.104185 0.107342 0.000529 1.020918 0.0 +H H104 1 0.47591780 0.35233656 0.23043308 1 0.136063 0.001925 0.117047 0.084842 0.000608 1.033306 0.001 +H H105 1 0.52406762 0.85234559 0.26955951 1 0.136059 0.001926 0.117023 0.084827 0.000608 1.033252 0.001 +H H106 1 0.52407684 0.64766523 0.76956139 1 0.136549 0.001927 0.117009 0.084747 0.000609 1.033249 0.001 +H H107 1 0.47593335 0.14766037 0.73043869 1 0.136065 0.001925 0.117009 0.084782 0.000608 1.033349 0.001 +H H108 1 0.05045979 0.07050230 0.54686469 1 0.094747 8.8e-05 0.107617 0.109875 8e-05 0.996725 0.0 +H H109 1 0.94952251 0.57049549 0.95314665 1 0.083015 8.6e-05 0.107635 0.109942 8e-05 0.996616 0.0 +H H110 1 0.94952636 0.92950782 0.45314206 1 0.095039 8.8e-05 0.10764 0.109948 8e-05 0.996584 0.0 +H H111 1 0.05046620 0.42949975 0.04686900 1 0.094533 8.8e-05 0.107548 0.109756 8e-05 0.996771 0.0 +C C112 1 0.03841022 0.81532472 0.25948574 1 1.58877 -0.001038 0.206954 0.596781 -0.001502 4.187377 -0.001 +C C113 1 0.96158316 0.31533273 0.24051560 1 1.588067 -0.00103 0.20695 0.596864 -0.001501 4.187459 -0.001 +C C114 1 0.96159060 0.18466993 0.74051955 1 1.588456 -0.001035 0.207076 0.597176 -0.001501 4.187234 -0.001 +C C115 1 0.03841876 0.68467025 0.75948067 1 1.587625 -0.001029 0.207023 0.597017 -0.001502 4.186974 -0.001 +C C116 1 0.92586819 0.86597402 0.24155127 1 -0.044212 0.005748 -0.032856 -0.137548 0.003349 3.960793 0.004 +C C117 1 0.07413361 0.36597631 0.25844755 1 -0.044419 0.00575 -0.032822 -0.137498 0.003351 3.960814 0.004 +C C118 1 0.07413000 0.13402539 0.75844815 1 -0.044369 0.005746 -0.032756 -0.137404 0.003348 3.960748 0.004 +C C119 1 0.92587556 0.63401893 0.74155255 1 -0.044011 0.005749 -0.032808 -0.137397 0.00335 3.960376 0.004 +C C120 1 0.81320662 0.82804334 0.22169961 1 -0.037887 0.002803 -0.098416 -0.093958 0.001501 4.013749 0.002 +C C121 1 0.18678507 0.32804806 0.27829638 1 -0.037703 0.0028 -0.098417 -0.093979 0.001499 4.013677 0.002 +C C122 1 0.18679077 0.17195130 0.77829466 1 -0.037809 0.002802 -0.098536 -0.094199 0.0015 4.013504 0.002 +C C123 1 0.81320758 0.67194242 0.72170549 1 -0.037741 0.002802 -0.098453 -0.094289 0.0015 4.013343 0.002 +C C124 1 0.70679386 0.87119867 0.19761153 1 0.012659 0.000141 -0.116945 -0.126499 -3e-05 4.058073 0.0 +C C125 1 0.29320706 0.37120457 0.30238615 1 0.012481 0.000141 -0.11701 -0.126776 -2.9e-05 4.057785 0.0 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O266 1 0.53562815 0.84592087 0.81994549 1 -1.18683 -0.000934 -0.346045 -0.569606 -0.001965 2.082251 -0.001 +O O267 1 0.46437257 0.34592721 0.68005057 1 -1.187256 -0.000935 -0.345848 -0.569384 -0.001966 2.082787 -0.001 +O O268 1 0.25504901 0.15088741 0.50695085 1 -1.138308 7.1e-05 -0.338812 -0.498467 3.7e-05 2.253559 0.0 +O O269 1 0.74494276 0.65089938 0.99305534 1 -1.137426 7.1e-05 -0.338705 -0.498393 3.8e-05 2.252936 0.0 +O O270 1 0.74495937 0.84911498 0.49304258 1 -1.138093 7.1e-05 -0.339006 -0.49877 3.7e-05 2.253072 0.0 +O O271 1 0.25509270 0.34908694 0.00695675 1 -1.137034 7.1e-05 -0.338651 -0.49838 3.7e-05 2.253465 0.0 +O O272 1 0.43373690 0.20680820 0.49326364 1 -1.143056 6.5e-05 -0.285584 -0.484761 2e-05 2.119873 0.0 +O O273 1 0.56623308 0.70682004 0.00674968 1 -1.142765 6.5e-05 -0.285604 -0.484595 2e-05 2.120122 0.0 +O O274 1 0.56625308 0.79318109 0.50673489 1 -1.14305 6.5e-05 -0.285395 -0.484468 2e-05 2.120186 0.0 +O O275 1 0.43378693 0.29316627 0.99325719 1 -1.142265 6.5e-05 -0.285494 -0.484431 2e-05 2.119673 0.0 +O O276 1 0.04266402 0.98493301 0.26220103 1 -1.079559 0.000332 -0.184774 -0.206189 0.000129 2.523808 0.0 +O O277 1 0.95732884 0.48493688 0.23780254 1 -1.078691 0.000331 -0.184745 -0.206222 0.000129 2.523671 0.0 +O O278 1 0.95732408 0.01506401 0.73779984 1 -1.079029 0.000332 -0.184711 -0.206091 0.000129 2.523742 0.0 +O O279 1 0.04268657 0.51506253 0.76220535 1 -1.078821 0.000332 -0.184677 -0.205976 0.000129 2.523559 0.0 +O O280 1 0.12114885 0.82920943 0.22374060 1 -1.141645 0.076597 -0.313234 -0.55794 0.043147 2.391542 0.071 +O O281 1 0.87883829 0.32921748 0.27625438 1 -1.141208 0.07658 -0.313168 -0.557894 0.043142 2.391734 0.071 +O O282 1 0.87885021 0.17078522 0.77626146 1 -1.141639 0.076583 -0.313211 -0.55803 0.043141 2.391581 0.071 +O O283 1 0.12115913 0.67078490 0.72373837 1 -1.141013 0.076585 -0.313133 -0.557913 0.043147 2.391474 0.071 +O O284 1 0.04329400 0.76231992 0.30604412 1 -1.180727 -0.000257 -0.338543 -0.569758 -0.001241 2.117989 0.0 +O O285 1 0.95670197 0.26232423 0.19395790 1 -1.180517 -0.000256 -0.338599 -0.569948 -0.001241 2.118045 0.0 +O O286 1 0.95670309 0.23768009 0.69396483 1 -1.18042 -0.000256 -0.338709 -0.570079 -0.001241 2.118009 0.0 +O O287 1 0.04330186 0.73768411 0.80603453 1 -1.180443 -0.000256 -0.338692 -0.569991 -0.001241 2.117789 0.0 +O O288 1 0.75932522 0.18353481 0.20049830 1 -1.226493 0.066125 -0.557016 -0.728141 0.037471 2.189102 0.057 +O O289 1 0.24068056 0.68353933 0.29950639 1 -1.226564 0.066126 -0.557052 -0.728136 0.037474 2.18939 0.057 +O O290 1 0.24068403 0.81646817 0.79949776 1 -1.226449 0.066126 -0.557 -0.728109 0.037472 2.189238 0.057 +O O291 1 0.75933118 0.31646901 0.70050212 1 -1.226351 0.06613 -0.557047 -0.728078 0.037473 2.189244 0.057 diff --git a/qmof_database/relaxed_structures/qmof-6f05745.cif b/qmof_database/relaxed_structures/qmof-6f05745.cif new file mode 100644 index 0000000000000000000000000000000000000000..a5f85b31b098f3157bc3ebc3b11af44b096f9659 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-6f05745.cif @@ -0,0 +1,113 @@ +# generated using pymatgen +data_CsH11C12N2O7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.94334892 +_cell_length_b 11.42732276 +_cell_length_c 13.91209568 +_cell_angle_alpha 91.05831337 +_cell_angle_beta 103.07024001 +_cell_angle_gamma 85.48820583 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CsH11C12N2O7 +_chemical_formula_sum 'Cs2 H22 C24 N4 O14' +_cell_volume 763.15188959 +_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 +Cs Cs0 1 0.78336338 0.95590695 0.86328083 1 0 0.927946 0 0.567285 0 0 0.868771 0 0.805114 0 0 0.887033 0 0.776068 0 0 0.849795 0.854982 0 0.826123 0 +Cs Cs1 1 0.21663571 0.04409137 0.13672146 1 0 0.927925 0 0.567273 0 0 0.868735 0 0.805128 0 0 0.887 0 0.776087 0 0 0.849782 0.854946 0 0.826139 0 +H H2 1 0.32209667 0.59024046 0.28217735 1 0 0.114944 0 0.963583 0 0 0.125231 0 1.024268 0 0 0.129029 0 1.023263 0 0 0.105348 0.122483 0 1.02526 0 +H H3 1 0.67791884 0.40976292 0.71782566 1 0 0.114932 0 0.963613 0 0 0.125228 0 1.024293 0 0 0.129024 0 1.023286 0 0 0.105351 0.122479 0 1.025287 0 +H H4 1 0.44946122 0.76594940 0.20661394 1 0 0.102229 0 0.958157 0 0 0.108013 0 1.026518 0 0 0.111072 0 1.023342 0 0 0.107891 0.105849 0 1.028692 0 +H H5 1 0.55056464 0.23405416 0.79339218 1 0 0.102219 0 0.958151 0 0 0.107988 0 1.026517 0 0 0.111056 0 1.023332 0 0 0.107875 0.105825 0 1.02869 0 +H H6 1 0.96920213 0.54654861 0.05491407 1 0 0.104316 0 0.970908 0 0 0.113164 0 1.032253 0 0 0.115888 0 1.029639 0 0 0.108913 0.111119 0 1.034189 0 +H H7 1 0.03080115 0.45345032 0.94508503 1 0 0.104232 0 0.970934 0 0 0.113093 0 1.032263 0 0 0.115816 0 1.029652 0 0 0.108918 0.111048 0 1.034198 0 +H H8 1 0.84120509 0.36845427 0.12925612 1 0 0.126238 0 0.936038 0 0 0.136881 0 0.992305 0 0 0.140877 0 0.990726 0 0 0.113542 0.134117 0 0.993518 0 +H H9 1 0.15879190 0.63154553 0.87074330 1 0 0.126269 0 0.935989 0 0 0.136959 0 0.992194 0 0 0.140961 0 0.990605 0 0 0.113565 0.134171 0 0.993436 0 +H H10 1 0.68397804 0.60451348 0.68565529 1 0 0.376523 0 0.930133 0 0 0.342728 0 1.01372 0 0 0.35619 0 1.000703 0 0 0.291081 0.333335 0 1.02258 0 +H H11 1 0.31601887 0.39548805 0.31434439 1 0 0.376526 0 0.930077 0 0 0.342725 0 1.013678 0 0 0.356187 0 1.000663 0 0 0.291083 0.333332 0 1.022537 0 +H H12 1 0.19455150 0.55377085 0.53549937 1 0 0.122685 0 0.940731 0 0 0.133265 0 0.997427 0 0 0.13731 0 0.996072 0 0 0.110422 0.130488 0 0.998363 0 +H H13 1 0.80543326 0.44622450 0.46449615 1 0 0.12269 0 0.940709 0 0 0.133267 0 0.997404 0 0 0.137313 0 0.996048 0 0 0.110405 0.130491 0 0.998337 0 +H H14 1 0.24668603 0.69456049 0.40718279 1 0 0.110312 0 0.955813 0 0 0.118157 0 1.017438 0 0 0.121327 0 1.014563 0 0 0.11144 0.11577 0 1.019657 0 +H H15 1 0.75330281 0.30543649 0.59281332 1 0 0.110346 0 0.955799 0 0 0.118218 0 1.017393 0 0 0.121388 0 1.014519 0 0 0.111454 0.115854 0 1.019585 0 +H H16 1 0.60847188 0.93092354 0.48461920 1 0 0.104334 0 0.969557 0 0 0.110348 0 1.037103 0 0 0.113225 0 1.034042 0 0 0.108838 0.10822 0 1.039382 0 +H H17 1 0.39152510 0.06907626 0.51538023 1 0 0.104329 0 0.969561 0 0 0.110342 0 1.037107 0 0 0.113219 0 1.034045 0 0 0.108848 0.108217 0 1.039381 0 +H H18 1 0.54774590 0.79000186 0.61097318 1 0 0.122996 0 0.946926 0 0 0.132834 0 1.003984 0 0 0.13656 0 1.003274 0 0 0.113492 0.130167 0 1.004711 0 +H H19 1 0.45225108 0.20999794 0.38902624 1 0 0.122982 0 0.946912 0 0 0.132812 0 1.003993 0 0 0.136535 0 1.003281 0 0 0.113495 0.130145 0 1.004718 0 +H H20 1 0.67092717 0.24481209 0.23132205 1 0 0.416852 0 0.894262 0 0 0.384708 0 0.960545 0 0 0.396631 0 0.943296 0 0 0.278291 0.376203 0 0.972827 0 +H H21 1 0.32906766 0.75518949 0.76867746 1 0 0.416866 0 0.894237 0 0 0.384722 0 0.960521 0 0 0.396643 0 0.943277 0 0 0.278321 0.376219 0 0.972801 0 +H H22 1 0.79929182 0.11857729 0.27420163 1 0 0.392368 0 0.923049 0 0 0.362761 0 0.987589 0 0 0.372715 0 0.972763 0 0 0.276709 0.355648 0 0.998192 0 +H H23 1 0.20070290 0.88142560 0.72580025 1 0 0.392355 0 0.923071 0 0 0.36275 0 0.987608 0 0 0.372705 0 0.972782 0 0 0.276717 0.355639 0 0.998208 0 +C C24 1 0.57185008 0.46584740 0.21177916 1 0 0.414937 0 3.813482 0 0 0.399705 0 4.074201 0 0 0.422944 0 4.082835 0 0 0.110324 0.384095 0 4.067831 0 +C C25 1 0.42815099 0.53415417 0.78822015 1 0 0.415046 0 3.813416 0 0 0.399823 0 4.074138 0 0 0.423062 0 4.082773 0 0 0.110364 0.384215 0 4.067764 0 +C C26 1 0.46425204 0.58123524 0.23259251 1 0 -0.206706 0 3.701395 0 0 -0.225226 0 3.956452 0 0 -0.23832 0 3.977517 0 0 -0.105928 -0.216698 0 3.942245 0 +C C27 1 0.53575944 0.41876579 0.76740907 1 0 -0.206722 0 3.701491 0 0 -0.225267 0 3.956554 0 0 -0.238356 0 3.977612 0 0 -0.105911 -0.21674 0 3.942351 0 +C C28 1 0.53358583 0.67903595 0.19007800 1 0 -0.058164 0 3.756115 0 0 -0.0863 0 4.018969 0 0 -0.079797 0 4.038075 0 0 -0.079855 -0.09007 0 4.00568 0 +C C29 1 0.46643188 0.32096479 0.80992480 1 0 -0.058116 0 3.756141 0 0 -0.086217 0 4.01898 0 0 -0.079723 0 4.038082 0 0 -0.079811 -0.089989 0 4.00569 0 +C C30 1 0.71438624 0.66611291 0.12469794 1 0 0.038225 0 3.727914 0 0 0.028168 0 3.982541 0 0 0.01744 0 4.008001 0 0 0.068675 0.034784 0 3.96549 0 +C C31 1 0.28562523 0.33388798 0.87530434 1 0 0.038222 0 3.727944 0 0 0.028146 0 3.98258 0 0 0.017417 0 4.00804 0 0 0.068687 0.034764 0 3.965528 0 +C C32 1 0.82519681 0.55338363 0.10359826 1 0 -0.064424 0 3.761401 0 0 -0.089215 0 4.020513 0 0 -0.082773 0 4.03962 0 0 -0.077646 -0.092813 0 4.007214 0 +C C33 1 0.17480643 0.44661617 0.89640097 1 0 -0.064254 0 3.761378 0 0 -0.08904 0 4.020509 0 0 -0.082596 0 4.039614 0 0 -0.077623 -0.092636 0 4.007199 0 +C C34 1 0.75478423 0.45541671 0.14535608 1 0 -0.18609 0 3.681986 0 0 -0.208728 0 3.939689 0 0 -0.220404 0 3.958486 0 0 -0.097691 -0.201211 0 3.926882 0 +C C35 1 0.24521479 0.54458391 0.85464365 1 0 -0.186227 0 3.681925 0 0 -0.208914 0 3.939629 0 0 -0.220596 0 3.958426 0 0 -0.097753 -0.201378 0 3.92683 0 +C C36 1 0.86406456 0.66058045 0.57997563 1 0 0.393 0 3.788301 0 0 0.380107 0 4.049618 0 0 0.400544 0 4.059668 0 0 0.111012 0.366201 0 4.042629 0 +C C37 1 0.13592418 0.33941797 0.42002214 1 0 0.393032 0 3.788479 0 0 0.380178 0 4.049723 0 0 0.400609 0 4.059782 0 0 0.111059 0.366271 0 4.042734 0 +C C38 1 0.06524231 0.63591376 0.52257301 1 0 -0.183326 0 3.699005 0 0 -0.206342 0 3.958202 0 0 -0.216302 0 3.975868 0 0 -0.097507 -0.199986 0 3.946202 0 +C C39 1 0.93474653 0.36408308 0.47742381 1 0 -0.18329 0 3.699042 0 0 -0.206315 0 3.958239 0 0 -0.216273 0 3.975908 0 0 -0.097487 -0.19996 0 3.946246 0 +C C40 1 0.09487495 0.71383484 0.45194765 1 0 -0.059906 0 3.753991 0 0 -0.084198 0 4.013264 0 0 -0.077927 0 4.031058 0 0 -0.073956 -0.087727 0 4.00095 0 +C C41 1 0.90510976 0.28616123 0.54804869 1 0 -0.059991 0 3.753975 0 0 -0.084339 0 4.013243 0 0 -0.078068 0 4.031034 0 0 -0.073976 -0.087885 0 4.000921 0 +C C42 1 0.92867371 0.82050528 0.43897305 1 0 0.038628 0 3.747719 0 0 0.018754 0 4.005856 0 0 0.008253 0 4.031928 0 0 0.064734 0.025188 0 3.988419 0 +C C43 1 0.07131504 0.17949314 0.56102472 1 0 0.038617 0 3.747771 0 0 0.018786 0 4.005828 0 0 0.008286 0 4.0319 0 0 0.064686 0.025217 0 3.988397 0 +C C44 1 0.73409188 0.84804149 0.49715211 1 0 -0.053219 0 3.762354 0 0 -0.08764 0 4.035719 0 0 -0.081536 0 4.054425 0 0 -0.078793 -0.091437 0 4.02298 0 +C C45 1 0.26590099 0.15195770 0.50284614 1 0 -0.05322 0 3.762393 0 0 -0.08765 0 4.035739 0 0 -0.081547 0 4.054444 0 0 -0.078782 -0.091447 0 4.022999 0 +C C46 1 0.70192993 0.76974919 0.56709111 1 0 -0.210352 0 3.723876 0 0 -0.226686 0 3.977956 0 0 -0.23855 0 3.998333 0 0 -0.100276 -0.218812 0 3.964234 0 +C C47 1 0.29806086 0.23025004 0.43290696 1 0 -0.210321 0 3.723964 0 0 -0.226671 0 3.978036 0 0 -0.238526 0 3.99841 0 0 -0.100299 -0.218797 0 3.964315 0 +N N48 1 0.78517963 0.76515464 0.07933860 1 0 0.496242 0 3.920327 0 0 0.534954 0 4.202624 0 0 0.556835 0 4.214233 0 0 0.00553 0.520423 0 4.19459 0 +N N49 1 0.21483600 0.23484600 0.92066474 1 0 0.49612 0 3.920328 0 0 0.534843 0 4.202629 0 0 0.556725 0 4.214236 0 0 0.005455 0.520312 0 4.194595 0 +N N50 1 0.96017147 0.90353232 0.36826386 1 0 0.477564 0 3.944779 0 0 0.534667 0 4.199601 0 0 0.557185 0 4.209366 0 0 0.036622 0.519772 0 4.192897 0 +N N51 1 0.03982135 0.09646759 0.63173522 1 0 0.477495 0 3.944639 0 0 0.534635 0 4.19937 0 0 0.557151 0 4.209136 0 0 0.036639 0.519741 0 4.192664 0 +O O52 1 0.50629616 0.37303396 0.25209474 1 0 -0.583875 0 2.041502 0 0 -0.520193 0 2.25333 0 0 -0.54831 0 2.247925 0 0 -0.306031 -0.500297 0 2.256389 0 +O O53 1 0.49370071 0.62696844 0.74790506 1 0 -0.583926 0 2.041485 0 0 -0.520249 0 2.25332 0 0 -0.548363 0 2.247915 0 0 -0.306071 -0.500357 0 2.256384 0 +O O54 1 0.68263286 0.86686074 0.09650616 1 0 -0.542258 0 1.796016 0 0 -0.523533 0 2.026646 0 0 -0.539114 0 2.022563 0 0 -0.29001 -0.51259 0 2.029357 0 +O O55 1 0.31738277 0.13313977 0.90349789 1 0 -0.542296 0 1.796019 0 0 -0.52357 0 2.026635 0 0 -0.539134 0 2.02251 0 0 -0.29002 -0.512629 0 2.029348 0 +O O56 1 0.95060491 0.75221288 0.02222400 1 0 -0.456568 0 1.737177 0 0 -0.431624 0 1.945196 0 0 -0.444199 0 1.94153 0 0 -0.217863 -0.423049 0 1.947603 0 +O O57 1 0.04940860 0.24778883 0.97777859 1 0 -0.456492 0 1.737163 0 0 -0.431562 0 1.945177 0 0 -0.444147 0 1.941525 0 0 -0.217825 -0.422987 0 1.947586 0 +O O58 1 0.83296366 0.57956011 0.64224343 1 0 -0.50594 0 2.141566 0 0 -0.45689 0 2.365595 0 0 -0.481595 0 2.359106 0 0 -0.323211 -0.439426 0 2.369394 0 +O O59 1 0.16703124 0.42043974 0.35775582 1 0 -0.505984 0 2.141514 0 0 -0.456941 0 2.365525 0 0 -0.481644 0 2.359041 0 0 -0.323227 -0.439477 0 2.369323 0 +O O60 1 0.13415256 0.88076621 0.31612654 1 0 -0.416067 0 1.754603 0 0 -0.405483 0 1.95887 0 0 -0.41737 0 1.955046 0 0 -0.190542 -0.397323 0 1.961478 0 +O O61 1 0.86584430 0.11923604 0.68387397 1 0 -0.415994 0 1.754629 0 0 -0.405424 0 1.958863 0 0 -0.417314 0 1.955042 0 0 -0.190504 -0.397265 0 1.96147 0 +O O62 1 0.81131903 0.99947829 0.36122488 1 0 -0.43174 0 1.806486 0 0 -0.408224 0 2.008534 0 0 -0.422176 0 2.003834 0 0 -0.15862 -0.398685 0 2.011761 0 +O O63 1 0.18867378 0.00052147 0.63877491 1 0 -0.431729 0 1.806346 0 0 -0.408248 0 2.008392 0 0 -0.4222 0 2.003694 0 0 -0.158647 -0.39871 0 2.01162 0 +O O64 1 0.75179723 0.16628691 0.21376359 1 0 -0.92167 0 1.811732 0 0 -0.872882 0 1.978279 0 0 -0.892644 0 1.947059 0 0 -0.774728 -0.858673 0 2.00041 0 +O O65 1 0.24820175 0.83371429 0.78623768 1 0 -0.921675 0 1.81173 0 0 -0.87289 0 1.978276 0 0 -0.892652 0 1.947059 0 0 -0.774771 -0.858679 0 2.000407 0 diff --git a/qmof_database/relaxed_structures/qmof-7885ed1.cif b/qmof_database/relaxed_structures/qmof-7885ed1.cif new file mode 100644 index 0000000000000000000000000000000000000000..7d836feddd231c834ddab58d5c74ebcdcddd37ba --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-7885ed1.cif @@ -0,0 +1,125 @@ +# generated using pymatgen +data_Cu3H13C14SI3N5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.23815696 +_cell_length_b 10.62641162 +_cell_length_c 11.08504527 +_cell_angle_alpha 76.95559221 +_cell_angle_beta 86.15258180 +_cell_angle_gamma 69.69844808 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cu3H13C14SI3N5 +_chemical_formula_sum 'Cu6 H26 C28 S2 I6 N10' +_cell_volume 994.19113839 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cu Cu0 1 0.41250187 0.27807878 0.76119851 1 0 0.270576 0 2.217498 0 0 0.173687 0 2.718176 0 0 0.17837 0 2.669293 0 0 0.344579 0.173167 0 2.748796 0 +Cu Cu1 1 0.58749763 0.72192066 0.23880006 1 0 0.270568 0 2.217574 0 0 0.17368 0 2.718271 0 0 0.178368 0 2.669385 0 0 0.344574 0.173164 0 2.748892 0 +Cu Cu2 1 0.10173066 0.49492141 0.58110020 1 0 0.232338 0 2.181738 0 0 0.150516 0 2.668683 0 0 0.163825 0 2.61053 0 0 0.242086 0.142886 0 2.708045 0 +Cu Cu3 1 0.89826834 0.50508214 0.41889659 1 0 0.232343 0 2.181714 0 0 0.150521 0 2.668663 0 0 0.163833 0 2.610516 0 0 0.242071 0.14289 0 2.708031 0 +Cu Cu4 1 0.21015889 0.18576482 0.68948654 1 0 0.252791 0 2.133427 0 0 0.179173 0 2.597215 0 0 0.193628 0 2.540988 0 0 0.238844 0.170624 0 2.634598 0 +Cu Cu5 1 0.78984209 0.81423360 0.31051307 1 0 0.252735 0 2.133466 0 0 0.179109 0 2.597274 0 0 0.193577 0 2.541025 0 0 0.238819 0.170561 0 2.634655 0 +H H6 1 0.46817047 0.17079121 0.03291715 1 0 0.075105 0 0.951701 0 0 0.079732 0 1.022616 0 0 0.083528 0 1.018391 0 0 0.10329 0.076467 0 1.026514 0 +H H7 1 0.53183169 0.82920411 0.96708217 1 0 0.075063 0 0.951849 0 0 0.079742 0 1.02269 0 0 0.083537 0 1.018465 0 0 0.103289 0.076475 0 1.026587 0 +H H8 1 0.60257416 0.20627026 0.20148256 1 0 0.094853 0 0.996428 0 0 0.099853 0 1.068792 0 0 0.102679 0 1.068539 0 0 0.09117 0.097896 0 1.068884 0 +H H9 1 0.39742682 0.79372815 0.79851705 1 0 0.094829 0 0.996498 0 0 0.099835 0 1.068855 0 0 0.102659 0 1.068604 0 0 0.091165 0.097874 0 1.068944 0 +H H10 1 0.74974337 0.37420971 0.14818899 1 0 0.095431 0 0.949183 0 0 0.104271 0 1.013816 0 0 0.106251 0 1.013213 0 0 0.099141 0.102439 0 1.014983 0 +H H11 1 0.25025238 0.62579384 0.85180980 1 0 0.095465 0 0.949179 0 0 0.104286 0 1.013832 0 0 0.106266 0 1.013229 0 0 0.099152 0.102454 0 1.014993 0 +H H12 1 0.77134620 0.47928619 0.92550939 1 0 0.110763 0 0.956852 0 0 0.120118 0 1.017377 0 0 0.123558 0 1.016315 0 0 0.0972 0.11677 0 1.019893 0 +H H13 1 0.22864699 0.52071838 0.07448933 1 0 0.110692 0 0.957005 0 0 0.120079 0 1.017478 0 0 0.123526 0 1.01641 0 0 0.097183 0.116729 0 1.019994 0 +H H14 1 0.73203713 0.49141049 0.71296217 1 0 0.103547 0 0.963576 0 0 0.115395 0 1.031734 0 0 0.117332 0 1.030419 0 0 0.105731 0.11383 0 1.032821 0 +H H15 1 0.26796198 0.50858998 0.28703710 1 0 0.103518 0 0.963555 0 0 0.115355 0 1.031731 0 0 0.117291 0 1.030417 0 0 0.105705 0.113787 0 1.032821 0 +H H16 1 0.70977695 0.34115157 0.68460653 1 0 0.105914 0 0.919513 0 0 0.119294 0 0.986638 0 0 0.121103 0 0.984577 0 0 0.120226 0.117772 0 0.988502 0 +H H17 1 0.29022068 0.65884992 0.31539440 1 0 0.105897 0 0.919488 0 0 0.119275 0 0.986616 0 0 0.121081 0 0.984559 0 0 0.120227 0.117757 0 0.988476 0 +H H18 1 0.52232861 0.71782127 0.61323917 1 0 0.138798 0 0.967246 0 0 0.145544 0 1.034916 0 0 0.150001 0 1.030956 0 0 0.11711 0.142122 0 1.037926 0 +H H19 1 0.47767011 0.28218022 0.38676080 1 0 0.138826 0 0.967228 0 0 0.145573 0 1.034901 0 0 0.150031 0 1.030939 0 0 0.117117 0.142151 0 1.037911 0 +H H20 1 0.08356946 0.80819281 0.49888842 1 0 0.110627 0 0.987513 0 0 0.117817 0 1.062093 0 0 0.119843 0 1.061585 0 0 0.091541 0.116186 0 1.062572 0 +H H21 1 0.91642807 0.19181177 0.50111095 1 0 0.110673 0 0.987427 0 0 0.117841 0 1.061997 0 0 0.119867 0 1.061487 0 0 0.091572 0.116203 0 1.062495 0 +H H22 1 0.23703716 0.83230706 0.40157937 1 0 0.116739 0 0.942176 0 0 0.129473 0 1.007239 0 0 0.131504 0 1.006462 0 0 0.097545 0.1278 0 1.007916 0 +H H23 1 0.76296452 0.16769239 0.59842268 1 0 0.116712 0 0.942176 0 0 0.129415 0 1.007252 0 0 0.131439 0 1.006481 0 0 0.097529 0.127744 0 1.007924 0 +H H24 1 0.02675381 0.78098534 0.68307381 1 0 0.102509 0 1.001824 0 0 0.11215 0 1.067526 0 0 0.11507 0 1.066686 0 0 0.088348 0.109013 0 1.070264 0 +H H25 1 0.97325329 0.21901411 0.31692611 1 0 0.102532 0 1.001724 0 0 0.112164 0 1.067454 0 0 0.115086 0 1.066612 0 0 0.088295 0.109026 0 1.070198 0 +H H26 1 0.84853847 0.81673120 0.85850172 1 0 0.094683 0 0.937577 0 0 0.105532 0 0.996511 0 0 0.109046 0 0.992992 0 0 0.097262 0.101859 0 1.001044 0 +H H27 1 0.15146724 0.18326618 0.14149693 1 0 0.094769 0 0.937544 0 0 0.105594 0 0.996494 0 0 0.109108 0 0.992974 0 0 0.097272 0.101919 0 1.001029 0 +H H28 1 0.81286893 0.01978957 0.95380605 1 0 0.106507 0 0.949378 0 0 0.118837 0 1.00552 0 0 0.121672 0 1.005535 0 0 0.103636 0.116844 0 1.005252 0 +H H29 1 0.18713501 0.98020679 0.04619473 1 0 0.106502 0 0.949338 0 0 0.118832 0 1.005494 0 0 0.121667 0 1.005508 0 0 0.103615 0.116835 0 1.005224 0 +H H30 1 0.97082897 0.16994163 0.87333064 1 0 0.066084 0 0.989156 0 0 0.073448 0 1.059125 0 0 0.075631 0 1.058041 0 0 0.09339 0.072005 0 1.059393 0 +H H31 1 0.02917311 0.83005679 0.12667161 1 0 0.066094 0 0.989189 0 0 0.073457 0 1.059154 0 0 0.075639 0 1.05807 0 0 0.093378 0.072013 0 1.059417 0 +C C32 1 0.53621912 0.23881875 0.01248542 1 0 0.127646 0 3.693505 0 0 0.100875 0 3.939788 0 0 0.107853 0 3.954712 0 0 0.039575 0.095985 0 3.930777 0 +C C33 1 0.46377999 0.76118171 0.98751385 1 0 0.127681 0 3.693512 0 0 0.100897 0 3.939792 0 0 0.107875 0 3.954718 0 0 0.039577 0.096007 0 3.930776 0 +C C34 1 0.61031802 0.26085895 0.10684848 1 0 -0.121625 0 3.735017 0 0 -0.133333 0 3.981233 0 0 -0.141081 0 4.004383 0 0 -0.090671 -0.128456 0 3.966077 0 +C C35 1 0.38967783 0.73914151 0.89315008 1 0 -0.121558 0 3.735087 0 0 -0.133256 0 3.981289 0 0 -0.141005 0 4.004442 0 0 -0.090636 -0.128377 0 3.966123 0 +C C36 1 0.69314375 0.35103236 0.07706240 1 0 0.00636 0 3.709665 0 0 -0.013067 0 3.960168 0 0 -0.009016 0 3.979674 0 0 -0.071806 -0.015678 0 3.947031 0 +C C37 1 0.30685349 0.64897016 0.92293653 1 0 0.006321 0 3.709898 0 0 -0.013111 0 3.960424 0 0 -0.00906 0 3.979933 0 0 -0.071824 -0.015716 0 3.947277 0 +C C38 1 0.70459841 0.41086295 0.95287231 1 0 -0.152933 0 3.71495 0 0 -0.168368 0 3.956185 0 0 -0.175777 0 3.977966 0 0 -0.085703 -0.163618 0 3.941888 0 +C C39 1 0.29539418 0.58913750 0.04712465 1 0 -0.152878 0 3.715073 0 0 -0.168306 0 3.956309 0 0 -0.175719 0 3.978086 0 0 -0.085687 -0.163555 0 3.942014 0 +C C40 1 0.63222036 0.37944202 0.86309109 1 0 0.21942 0 3.710121 0 0 0.22275 0 3.9539 0 0 0.228237 0 3.975439 0 0 0.11068 0.219061 0 3.939472 0 +C C41 1 0.36777864 0.62056153 0.13690751 1 0 0.219318 0 3.710167 0 0 0.222584 0 3.954049 0 0 0.228068 0 3.975594 0 0 0.110618 0.218896 0 3.939632 0 +C C42 1 0.65583884 0.43012480 0.72712109 1 0 -0.090342 0 3.628713 0 0 -0.169059 0 3.87271 0 0 -0.165924 0 3.879342 0 0 -0.042478 -0.171039 0 3.868396 0 +C C43 1 0.34416255 0.56987259 0.27288052 1 0 -0.090264 0 3.628637 0 0 -0.168911 0 3.872532 0 0 -0.165771 0 3.879166 0 0 -0.042429 -0.170887 0 3.868233 0 +C C44 1 0.45644931 0.65105822 0.61328594 1 0 -0.082101 0 3.609205 0 0 -0.152278 0 3.874586 0 0 -0.147831 0 3.886872 0 0 0.026426 -0.154951 0 3.866402 0 +C C45 1 0.54354873 0.34894225 0.38671700 1 0 -0.082053 0 3.609208 0 0 -0.152255 0 3.874602 0 0 -0.147807 0 3.886886 0 0 0.026464 -0.154931 0 3.866419 0 +C C46 1 0.31146621 0.67657624 0.56636798 1 0 0.164114 0 3.745285 0 0 0.163227 0 4.016168 0 0 0.164824 0 4.036028 0 0 0.087674 0.162021 0 4.003211 0 +C C47 1 0.68852927 0.32342526 0.43363488 1 0 0.164033 0 3.745221 0 0 0.163143 0 4.016083 0 0 0.164739 0 4.035939 0 0 0.087634 0.161939 0 4.003123 0 +C C48 1 0.20198588 0.80942059 0.49882543 1 0 -0.215884 0 3.679448 0 0 -0.24813 0 3.917548 0 0 -0.249368 0 3.927448 0 0 -0.149573 -0.246878 0 3.910595 0 +C C49 1 0.79801363 0.19057886 0.50117585 1 0 -0.215817 0 3.679303 0 0 -0.247957 0 3.917289 0 0 -0.249186 0 3.927185 0 0 -0.149525 -0.246707 0 3.910329 0 +C C50 1 0.09132658 0.95915838 0.68286651 1 0 0.175322 0 3.762726 0 0 0.178227 0 4.021701 0 0 0.18795 0 4.040659 0 0 0.106486 0.172304 0 4.00752 0 +C C51 1 0.90867578 0.04084209 0.31713347 1 0 0.1752 0 3.76277 0 0 0.178146 0 4.021702 0 0 0.18787 0 4.040661 0 0 0.106485 0.172229 0 4.007525 0 +C C52 1 0.01257168 0.86656865 0.72643360 1 0 -0.16894 0 3.750643 0 0 -0.186236 0 3.998266 0 0 -0.194774 0 4.019659 0 0 -0.102558 -0.181002 0 3.98403 0 +C C53 1 0.98743070 0.13343183 0.27356908 1 0 -0.168763 0 3.750238 0 0 -0.186072 0 3.99785 0 0 -0.194609 0 4.019241 0 0 -0.102459 -0.180832 0 3.983611 0 +C C54 1 0.91156237 0.88715170 0.82443517 1 0 0.011318 0 3.73866 0 0 -0.008089 0 3.990408 0 0 -0.000504 0 4.003773 0 0 -0.077383 -0.012141 0 3.981103 0 +C C55 1 0.08844441 0.11284569 0.17556071 1 0 0.011109 0 3.738584 0 0 -0.008255 0 3.990322 0 0 -0.00067 0 4.003688 0 0 -0.077413 -0.012304 0 3.981021 0 +C C56 1 0.89217450 0.99901582 0.87786103 1 0 -0.135593 0 3.764645 0 0 -0.151024 0 4.018786 0 0 -0.15792 0 4.038729 0 0 -0.099287 -0.146634 0 4.003692 0 +C C57 1 0.10782650 0.00098260 0.12214218 1 0 -0.135517 0 3.764705 0 0 -0.150966 0 4.018847 0 0 -0.157863 0 4.03879 0 0 -0.09927 -0.146567 0 4.003753 0 +C C58 1 0.97818294 0.08337561 0.83282530 1 0 0.119112 0 3.708264 0 0 0.092786 0 3.95602 0 0 0.100094 0 3.972993 0 0 0.027445 0.087857 0 3.943873 0 +C C59 1 0.02182021 0.91662280 0.16717418 1 0 0.118999 0 3.708247 0 0 0.092685 0 3.955997 0 0 0.099997 0 3.972968 0 0 0.027409 0.087744 0 3.943881 0 +S S60 1 0.21055057 0.95571082 0.55304286 1 0 0.039216 0 2.548091 0 0 0.044062 0 2.903237 0 0 0.040902 0 2.903353 0 0 0.023466 0.0447 0 2.902977 0 +S S61 1 0.78945061 0.04429274 0.44695651 1 0 0.039151 0 2.548229 0 0 0.043978 0 2.903301 0 0 0.040796 0 2.903447 0 0 0.023396 0.044619 0 2.903038 0 +I I62 1 0.50889750 0.04336135 0.70643153 1 0 -0.426351 0 1.531226 0 0 -0.3779 0 1.952185 0 0 -0.399006 0 1.920122 0 0 -0.22171 -0.362818 0 1.974319 0 +I I63 1 0.49110456 0.95663705 0.29356621 1 0 -0.426328 0 1.531271 0 0 -0.377861 0 1.952224 0 0 -0.398971 0 1.920159 0 0 -0.221695 -0.362776 0 1.974362 0 +I I64 1 0.11703463 0.37237517 0.83394079 1 0 -0.399655 0 1.517444 0 0 -0.345228 0 1.925592 0 0 -0.361014 0 1.887135 0 0 -0.200275 -0.333182 0 1.954465 0 +I I65 1 0.88296418 0.62762324 0.16605625 1 0 -0.39963 0 1.517452 0 0 -0.345206 0 1.925609 0 0 -0.360995 0 1.887156 0 0 -0.200253 -0.333156 0 1.95448 0 +I I66 1 0.16313943 0.30985910 0.44764871 1 0 -0.338962 0 1.956471 0 0 -0.292092 0 2.445816 0 0 -0.305026 0 2.396331 0 0 -0.151818 -0.281253 0 2.480816 0 +I I67 1 0.83685889 0.69014343 0.55235105 1 0 -0.338927 0 1.956438 0 0 -0.29208 0 2.445813 0 0 -0.305011 0 2.396322 0 0 -0.151825 -0.281246 0 2.480806 0 +N N68 1 0.54555769 0.29743593 0.89233461 1 0 -0.309432 0 3.323211 0 0 -0.243979 0 3.606441 0 0 -0.256421 0 3.6167 0 0 -0.351689 -0.236335 0 3.599392 0 +N N69 1 0.45444032 0.70256454 0.10766382 1 0 -0.309392 0 3.323269 0 0 -0.24397 0 3.606579 0 0 -0.256412 0 3.61684 0 0 -0.351684 -0.236327 0 3.599533 0 +N N70 1 0.51240490 0.51392615 0.65977022 1 0 0.09128 0 3.544202 0 0 0.204353 0 3.728129 0 0 0.19855 0 3.749557 0 0 -0.130187 0.207973 0 3.714148 0 +N N71 1 0.48759638 0.48607433 0.34023072 1 0 0.091298 0 3.544246 0 0 0.204376 0 3.728169 0 0 0.19857 0 3.749601 0 0 -0.130177 0.207996 0 3.714193 0 +N N72 1 0.40961230 0.45473343 0.64397614 1 0 -0.075886 0 3.137444 0 0 -0.061635 0 3.449759 0 0 -0.057669 0 3.450258 0 0 -0.156088 -0.064958 0 3.450162 0 +N N73 1 0.59038711 0.54526910 0.35602356 1 0 -0.075929 0 3.137504 0 0 -0.061684 0 3.449823 0 0 -0.057721 0 3.450325 0 0 -0.156114 -0.065009 0 3.450228 0 +N N74 1 0.28616114 0.55395460 0.58745694 1 0 -0.198124 0 3.230738 0 0 -0.15562 0 3.546153 0 0 -0.160373 0 3.550241 0 0 -0.256557 -0.153297 0 3.544912 0 +N N75 1 0.71383433 0.44604690 0.41254412 1 0 -0.198126 0 3.230657 0 0 -0.155629 0 3.546073 0 0 -0.16038 0 3.550164 0 0 -0.25655 -0.153304 0 3.544831 0 +N N76 1 0.07729737 0.06524852 0.73759305 1 0 -0.315238 0 3.327263 0 0 -0.245105 0 3.608852 0 0 -0.259767 0 3.617066 0 0 -0.365071 -0.235371 0 3.602957 0 +N N77 1 0.92270392 0.93475196 0.26240969 1 0 -0.315126 0 3.327149 0 0 -0.245022 0 3.608739 0 0 -0.25969 0 3.616957 0 0 -0.364999 -0.235289 0 3.602849 0 diff --git a/qmof_database/relaxed_structures/qmof-7bff871.cif b/qmof_database/relaxed_structures/qmof-7bff871.cif new file mode 100644 index 0000000000000000000000000000000000000000..3c3504fcf71cdc06c8bd8ce12fabc9b89011b7b8 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-7bff871.cif @@ -0,0 +1,196 @@ +# generated using pymatgen +data_SrH14(CO)11 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.73441940 +_cell_length_b 13.68407160 +_cell_length_c 15.81440000 +_cell_angle_alpha 104.74322717 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 90.00000000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural SrH14(CO)11 +_chemical_formula_sum 'Sr4 H56 C44 O44' +_cell_volume 1409.38237108 +_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 +Sr Sr0 1 0.25868897 0.26175389 0.39836977 1 0 1.609382 0 1.103221 0 0 1.453649 0 1.479803 0 0 1.490662 0 1.436494 0 1.68934 0 0.939184 1.426601 0 1.510333 0 +Sr Sr1 1 0.75868307 0.23824771 0.60162954 1 0 1.60937 0 1.103285 0 0 1.453719 0 1.479708 0 0 1.49073 0 1.436395 0 1.68932 0 0.939179 1.426612 0 1.510336 0 +Sr Sr2 1 0.74131112 0.73824478 0.60163102 1 0 1.609323 0 1.103346 0 0 1.453657 0 1.479825 0 0 1.49066 0 1.436518 0 1.689315 0 0.939178 1.42659 0 1.510383 0 +Sr Sr3 1 0.24131256 0.76175323 0.39837111 1 0 1.609351 0 1.103251 0 0 1.453644 0 1.479791 0 0 1.490657 0 1.436476 0 1.689339 0 0.939184 1.426582 0 1.510348 0 +H H4 1 0.45625760 0.08968426 0.43924075 1 0 0.411698 0 0.898057 0 0 0.378987 0 0.966651 0 0 0.39044 0 0.949694 0 0.636158 0 0.301168 0.370869 0 0.978671 0 +H H5 1 0.95625022 0.41031961 0.56075843 1 0 0.411743 0 0.897966 0 0 0.379075 0 0.966498 0 0 0.390526 0 0.949545 0 0.636163 0 0.301214 0.370959 0 0.978516 0 +H H6 1 0.54375289 0.91031592 0.56075973 1 0 0.41173 0 0.897999 0 0 0.379043 0 0.966575 0 0 0.390497 0 0.949615 0 0.6362 0 0.301205 0.370926 0 0.978595 0 +H H7 1 0.04374839 0.58968208 0.43924239 1 0 0.411711 0 0.898021 0 0 0.37904 0 0.966561 0 0 0.390492 0 0.949605 0 0.636153 0 0.301206 0.370923 0 0.97858 0 +H H8 1 0.56606068 0.06636018 0.34673238 1 0 0.421341 0 0.864962 0 0 0.386736 0 0.943465 0 0 0.397556 0 0.927344 0 0.64137 0 0.302012 0.378998 0 0.955005 0 +H H9 1 0.06604875 0.43364066 0.65326677 1 0 0.421456 0 0.864896 0 0 0.38686 0 0.943313 0 0 0.39768 0 0.927191 0 0.641495 0 0.302068 0.379119 0 0.954858 0 +H H10 1 0.43394684 0.93364000 0.65326811 1 0 0.421382 0 0.864962 0 0 0.386775 0 0.943423 0 0 0.397595 0 0.927301 0 0.641447 0 0.302025 0.379035 0 0.954965 0 +H H11 1 0.93394985 0.56635876 0.34673165 1 0 0.421427 0 0.864923 0 0 0.386824 0 0.943362 0 0 0.397644 0 0.92724 0 0.641458 0 0.302044 0.379084 0 0.954905 0 +H H12 1 0.16571436 0.45489499 0.33335875 1 0 0.428875 0 0.870976 0 0 0.403049 0 0.925966 0 0 0.413736 0 0.910445 0 0.647266 0 0.291116 0.395488 0 0.936952 0 +H H13 1 0.66570995 0.04510434 0.66664069 1 0 0.428949 0 0.870863 0 0 0.403074 0 0.925926 0 0 0.413761 0 0.910404 0 0.647235 0 0.291115 0.395515 0 0.936907 0 +H H14 1 0.83428573 0.54510443 0.66664473 1 0 0.428915 0 0.870913 0 0 0.403034 0 0.925983 0 0 0.413721 0 0.910461 0 0.647229 0 0.29112 0.395475 0 0.936963 0 +H H15 1 0.33429905 0.95489357 0.33335676 1 0 0.42907 0 0.870688 0 0 0.403107 0 0.925883 0 0 0.413794 0 0.910362 0 0.647206 0 0.291133 0.39555 0 0.936861 0 +H H16 1 0.16758535 0.37988784 0.24103359 1 0 0.428903 0 0.866426 0 0 0.401416 0 0.925308 0 0 0.410745 0 0.911347 0 0.646741 0 0.293811 0.394807 0 0.935209 0 +H H17 1 0.66758539 0.12011225 0.75896538 1 0 0.428976 0 0.866352 0 0 0.401484 0 0.925243 0 0 0.410814 0 0.91128 0 0.646826 0 0.29382 0.394876 0 0.935144 0 +H H18 1 0.83241623 0.62011007 0.75896702 1 0 0.428978 0 0.866345 0 0 0.401506 0 0.925195 0 0 0.410835 0 0.911234 0 0.646725 0 0.293852 0.394898 0 0.935095 0 +H H19 1 0.33242509 0.87988793 0.24103447 1 0 0.429032 0 0.866274 0 0 0.401558 0 0.925129 0 0 0.410888 0 0.911166 0 0.646732 0 0.293867 0.394951 0 0.935027 0 +H H20 1 0.24336025 0.49439237 0.52364967 1 0 0.425054 0 0.855372 0 0 0.401499 0 0.913449 0 0 0.409755 0 0.901353 0 0.62905 0 0.310903 0.39563 0 0.922066 0 +H H21 1 0.74336624 0.00560772 0.47634994 1 0 0.425065 0 0.855348 0 0 0.40151 0 0.913435 0 0 0.409765 0 0.901339 0 0.629106 0 0.310901 0.39564 0 0.922052 0 +H H22 1 0.75663538 0.50560857 0.47635161 1 0 0.425029 0 0.855367 0 0 0.401465 0 0.913485 0 0 0.409719 0 0.901392 0 0.629124 0 0.310881 0.395596 0 0.922102 0 +H H23 1 0.25663237 0.99439019 0.52364751 1 0 0.425016 0 0.855294 0 0 0.401453 0 0.913479 0 0 0.409708 0 0.901384 0 0.629154 0 0.310887 0.395583 0 0.922096 0 +H H24 1 0.38427069 0.42159248 0.56102318 1 0 0.425688 0 0.87507 0 0 0.392944 0 0.94191 0 0 0.404163 0 0.92538 0 0.648657 0 0.301502 0.384973 0 0.953657 0 +H H25 1 0.88427222 0.07840987 0.43897756 1 0 0.425642 0 0.875129 0 0 0.392906 0 0.941961 0 0 0.404129 0 0.925425 0 0.648659 0 0.301493 0.384935 0 0.953706 0 +H H26 1 0.61572643 0.57840921 0.43897890 1 0 0.425658 0 0.875113 0 0 0.392923 0 0.941942 0 0 0.404144 0 0.92541 0 0.648669 0 0.301505 0.384952 0 0.953689 0 +H H27 1 0.11572193 0.92159031 0.56102166 1 0 0.425662 0 0.875099 0 0 0.392947 0 0.941895 0 0 0.404165 0 0.925366 0 0.648651 0 0.301504 0.384975 0 0.953644 0 +H H28 1 0.27028165 0.01911356 0.82959275 1 0 0.393847 0 0.906691 0 0 0.359641 0 0.989811 0 0 0.372769 0 0.975612 0 0.64174 0 0.296711 0.350493 0 0.998934 0 +H H29 1 0.77028170 0.48088502 0.17040273 1 0 0.393956 0 0.906584 0 0 0.359706 0 0.989766 0 0 0.37284 0 0.975528 0 0.641748 0 0.296695 0.350559 0 0.998889 0 +H H30 1 0.72972586 0.98088662 0.17040204 1 0 0.393891 0 0.90668 0 0 0.359682 0 0.989806 0 0 0.372811 0 0.975567 0 0.641771 0 0.296708 0.350536 0 0.998929 0 +H H31 1 0.22971988 0.51911743 0.82960078 1 0 0.394013 0 0.906527 0 0 0.359764 0 0.98971 0 0 0.372897 0 0.975454 0 0.641771 0 0.296709 0.350617 0 0.998834 0 +H H32 1 0.76227210 0.20093796 0.99875251 1 0 0.10245 0 0.95841 0 0 0.110556 0 1.022131 0 0 0.113529 0 1.020572 0 0.099446 0 0.102788 0.108395 0 1.023337 0 +H H33 1 0.26227205 0.29906289 0.00124031 1 0 0.102382 0 0.958527 0 0 0.110501 0 1.022229 0 0 0.113474 0 1.02067 0 0.099555 0 0.102785 0.108339 0 1.023436 0 +H H34 1 0.23772502 0.79906751 0.00124407 1 0 0.102365 0 0.958496 0 0 0.110476 0 1.022217 0 0 0.113448 0 1.020659 0 0.099304 0 0.102784 0.108315 0 1.02342 0 +H H35 1 0.73772210 0.70093654 0.99876001 1 0 0.102387 0 0.958492 0 0 0.11051 0 1.022188 0 0 0.113482 0 1.020631 0 0.099456 0 0.102791 0.108349 0 1.023393 0 +H H36 1 0.81467305 0.27174593 0.15791591 1 0 0.110646 0 0.983315 0 0 0.119251 0 1.046316 0 0 0.12243 0 1.044945 0 0.089273 0 0.105651 0.116961 0 1.047462 0 +H H37 1 0.31467598 0.22826247 0.84207794 1 0 0.110644 0 0.983315 0 0 0.119267 0 1.046286 0 0 0.122446 0 1.044917 0 0.089399 0 0.105687 0.116983 0 1.047426 0 +H H38 1 0.18532555 0.72825727 0.84208144 1 0 0.11063 0 0.983367 0 0 0.119265 0 1.046322 0 0 0.122444 0 1.044953 0 0.089383 0 0.105668 0.116986 0 1.047456 0 +H H39 1 0.68532411 0.77174300 0.15792307 1 0 0.110593 0 0.983387 0 0 0.119226 0 1.046355 0 0 0.122404 0 1.044988 0 0.089494 0 0.10566 0.116957 0 1.047475 0 +H H40 1 0.20456403 0.07526408 0.04937473 1 0 0.122008 0 0.949338 0 0 0.134307 0 1.007278 0 0 0.137775 0 1.004736 0 0.10093 0 0.112503 0.131767 0 1.009293 0 +H H41 1 0.70455962 0.42472694 0.95062289 1 0 0.122007 0 0.949429 0 0 0.134382 0 1.007284 0 0 0.137853 0 1.004739 0 0.100864 0 0.112532 0.131842 0 1.0093 0 +H H42 1 0.79543309 0.92473384 0.95062273 1 0 0.121989 0 0.949412 0 0 0.134329 0 1.007303 0 0 0.137796 0 1.004766 0 0.100942 0 0.112516 0.131789 0 1.009317 0 +H H43 1 0.29542562 0.57526492 0.04937893 1 0 0.121957 0 0.949475 0 0 0.134312 0 1.007341 0 0 0.137779 0 1.004806 0 0.100981 0 0.112496 0.131772 0 1.009355 0 +H H44 1 0.13286372 0.99974326 0.17442349 1 0 0.114028 0 0.916873 0 0 0.125023 0 0.976106 0 0 0.126974 0 0.97439 0 0.136232 0 0.120708 0.123678 0 0.977431 0 +H H45 1 0.63286673 0.50025550 0.82557437 1 0 0.114035 0 0.916869 0 0 0.125023 0 0.976131 0 0 0.126966 0 0.974412 0 0.136243 0 0.120716 0.123676 0 0.977458 0 +H H46 1 0.86713637 0.00025466 0.82557396 1 0 0.114044 0 0.91689 0 0 0.125032 0 0.976144 0 0 0.126977 0 0.974432 0 0.136263 0 0.120731 0.123686 0 0.977468 0 +H H47 1 0.36713930 0.49974468 0.17442738 1 0 0.114014 0 0.916936 0 0 0.125002 0 0.976181 0 0 0.126945 0 0.974467 0 0.136286 0 0.120717 0.123656 0 0.977504 0 +H H48 1 0.97995382 0.09640128 0.15065829 1 0 0.090522 0 0.943371 0 0 0.10089 0 1.008601 0 0 0.102068 0 1.007794 0 0.091434 0 0.111359 0.10004 0 1.009357 0 +H H49 1 0.47994486 0.40359881 0.84934575 1 0 0.090447 0 0.94333 0 0 0.100842 0 1.008558 0 0 0.102037 0 1.007721 0 0.091624 0 0.111309 0.099992 0 1.009313 0 +H H50 1 0.02005667 0.90359814 0.84934329 1 0 0.090502 0 0.94332 0 0 0.100867 0 1.008564 0 0 0.102072 0 1.007721 0 0.091633 0 0.111346 0.100018 0 1.009318 0 +H H51 1 0.52005374 0.59640440 0.15065856 1 0 0.090526 0 0.943279 0 0 0.100899 0 1.008501 0 0 0.102097 0 1.007664 0 0.091503 0 0.111354 0.100049 0 1.009254 0 +H H52 1 0.71193220 0.38227722 0.30420392 1 0 0.11356 0 0.942316 0 0 0.121518 0 1.005756 0 0 0.124164 0 1.003428 0 0.159338 0 0.118954 0.11963 0 1.007541 0 +H H53 1 0.21192918 0.11773118 0.69579309 1 0 0.113653 0 0.942328 0 0 0.121544 0 1.005792 0 0 0.124208 0 1.003464 0 0.159462 0 0.118932 0.119651 0 1.007578 0 +H H54 1 0.28807383 0.61772447 0.69579183 1 0 0.113515 0 0.942419 0 0 0.121482 0 1.005833 0 0 0.12413 0 1.003513 0 0.159373 0 0.118934 0.119595 0 1.00762 0 +H H55 1 0.78806645 0.88227127 0.30421042 1 0 0.113633 0 0.942356 0 0 0.121527 0 1.005827 0 0 0.12419 0 1.003504 0 0.159432 0 0.118932 0.119634 0 1.007609 0 +H H56 1 0.86584599 0.27347789 0.28392458 1 0 0.083633 0 0.958059 0 0 0.092272 0 1.028651 0 0 0.093746 0 1.026906 0 0.071184 0 0.120033 0.091202 0 1.030031 0 +H H57 1 0.36585040 0.22652824 0.71607194 1 0 0.083677 0 0.958055 0 0 0.092291 0 1.028638 0 0 0.093771 0 1.026899 0 0.071404 0 0.120051 0.091216 0 1.030016 0 +H H58 1 0.13415707 0.72652002 0.71607351 1 0 0.083641 0 0.958114 0 0 0.092289 0 1.028679 0 0 0.093763 0 1.026939 0 0.071209 0 0.120042 0.091221 0 1.03006 0 +H H59 1 0.63415415 0.77347345 0.28392951 1 0 0.083693 0 0.958022 0 0 0.092286 0 1.028649 0 0 0.093766 0 1.026914 0 0.071337 0 0.120074 0.091211 0 1.030027 0 +C C60 1 0.45347785 0.09556326 0.91956015 1 0 0.652756 0 3.849086 0 0 0.603337 0 4.148977 0 0 0.636205 0 4.14125 0 1.523403 0 0.225489 0.581029 0 4.153734 0 +C C61 1 0.95349125 0.40443305 0.08043609 1 0 0.652938 0 3.848873 0 0 0.603422 0 4.148893 0 0 0.636302 0 4.141151 0 1.522532 0 0.225533 0.581102 0 4.153671 0 +C C62 1 0.54651333 0.90443768 0.08043923 1 0 0.652911 0 3.848919 0 0 0.603396 0 4.148958 0 0 0.636274 0 4.141215 0 1.523305 0 0.225543 0.581096 0 4.153706 0 +C C63 1 0.04651180 0.59556864 0.91956662 1 0 0.653054 0 3.848846 0 0 0.603529 0 4.148872 0 0 0.636394 0 4.141151 0 1.522603 0 0.225495 0.581209 0 4.153652 0 +C C64 1 0.48148471 0.13389541 0.01506798 1 0 -0.088211 0 3.827514 0 0 -0.067035 0 4.068347 0 0 -0.076817 0 4.093403 0 0.027337 0 -0.031362 -0.060642 0 4.05139 0 +C C65 1 0.98148624 0.36610543 0.98492674 1 0 -0.08812 0 3.827342 0 0 -0.066951 0 4.068285 0 0 -0.076732 0 4.093332 0 0.026997 0 -0.031376 -0.060555 0 4.05133 0 +C C66 1 0.51851389 0.86610779 0.98493001 1 0 -0.088193 0 3.827231 0 0 -0.067013 0 4.068168 0 0 -0.076799 0 4.09322 0 0.027438 0 -0.031427 -0.060625 0 4.051208 0 +C C67 1 0.01850791 0.63389475 0.01507248 1 0 -0.088245 0 3.827497 0 0 -0.067034 0 4.068381 0 0 -0.076813 0 4.093427 0 0.027403 0 -0.031356 -0.060639 0 4.051426 0 +C C68 1 0.65257593 0.18885880 0.04561773 1 0 -0.047297 0 3.750264 0 0 -0.077146 0 4.00508 0 0 -0.074112 0 4.023023 0 0.033695 0 -0.089706 -0.07893 0 3.992901 0 +C C69 1 0.15257589 0.31113751 0.95437599 1 0 -0.047347 0 3.750472 0 0 -0.077207 0 4.005291 0 0 -0.074176 0 4.023234 0 0.033971 0 -0.08977 -0.07899 0 3.993114 0 +C C70 1 0.34742564 0.81114365 0.95437946 1 0 -0.047202 0 3.750326 0 0 -0.077062 0 4.005169 0 0 -0.074026 0 4.02311 0 0.03376 0 -0.089692 -0.078844 0 3.992992 0 +C C71 1 0.84742420 0.68886115 0.04562163 1 0 -0.047269 0 3.750419 0 0 -0.077147 0 4.005243 0 0 -0.074112 0 4.023185 0 0.033608 0 -0.089755 -0.07893 0 3.993067 0 +C C72 1 0.68154650 0.22813854 0.13502541 1 0 -0.189336 0 3.77035 0 0 -0.211376 0 4.031861 0 0 -0.216799 0 4.050462 0 -0.093791 0 -0.11053 -0.207842 0 4.019516 0 +C C73 1 0.18154200 0.27186759 0.86496984 1 0 -0.189485 0 3.770625 0 0 -0.211549 0 4.032113 0 0 -0.216969 0 4.050718 0 -0.094064 0 -0.110686 -0.208017 0 4.019762 0 +C C74 1 0.31844913 0.77186844 0.86497278 1 0 -0.18937 0 3.770477 0 0 -0.21141 0 4.032005 0 0 -0.216823 0 4.050617 0 -0.094064 0 -0.110534 -0.207891 0 4.01964 0 +C C75 1 0.81844769 0.72812881 0.13503107 1 0 -0.18942 0 3.770506 0 0 -0.211471 0 4.032 0 0 -0.216899 0 4.050597 0 -0.094187 0 -0.110606 -0.207948 0 4.019635 0 +C C76 1 0.54005250 0.21205063 0.19453162 1 0 0.211111 0 3.742972 0 0 0.193293 0 4.00594 0 0 0.204413 0 4.020002 0 0.52045 0 0.093665 0.185656 0 3.9966 0 +C C77 1 0.04005691 0.28795173 0.80546406 1 0 0.211199 0 3.742992 0 0 0.193443 0 4.005841 0 0 0.204559 0 4.019919 0 0.520521 0 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2.451167 0 0 -0.211142 0 2.684734 0 0 -0.229835 0 2.688942 0 -1.109299 0 -0.194499 -0.197961 0 2.681555 0 +O O140 1 0.62618019 0.27930702 0.45510081 1 0 -0.698676 0 2.008896 0 0 -0.633238 0 2.255273 0 0 -0.659233 0 2.245756 0 -1.221897 0 -0.371024 -0.615074 0 2.261402 0 +O O141 1 0.12617569 0.22069307 0.54489374 1 0 -0.69865 0 2.008943 0 0 -0.633297 0 2.255392 0 0 -0.659288 0 2.245866 0 -1.221881 0 -0.371035 -0.615133 0 2.261522 0 +O O142 1 0.37381545 0.72069694 0.54489544 1 0 -0.698672 0 2.009034 0 0 -0.633228 0 2.255389 0 0 -0.659223 0 2.245872 0 -1.22199 0 -0.370995 -0.615063 0 2.261518 0 +O O143 1 0.87381846 0.77930258 0.45510765 1 0 -0.6987 0 2.008995 0 0 -0.633316 0 2.255415 0 0 -0.65931 0 2.245894 0 -1.221991 0 -0.371043 -0.615143 0 2.261536 0 +O O144 1 0.90959289 0.36446339 0.44657952 1 0 -0.70021 0 1.993473 0 0 -0.634517 0 2.225278 0 0 -0.660434 0 2.213902 0 -1.221043 0 -0.33137 -0.616286 0 2.232639 0 +O O145 1 0.40959730 0.13554577 0.55341956 1 0 -0.700353 0 1.993682 0 0 -0.634665 0 2.225438 0 0 -0.660597 0 2.214064 0 -1.220905 0 -0.331464 -0.616402 0 2.232744 0 +O O146 1 0.09040275 0.63553754 0.55342176 1 0 -0.700264 0 1.993501 0 0 -0.634598 0 2.225301 0 0 -0.660522 0 2.213926 0 -1.22103 0 -0.331451 -0.616363 0 2.232659 0 +O O147 1 0.59040130 0.86445819 0.44658239 1 0 -0.700257 0 1.993588 0 0 -0.634567 0 2.22536 0 0 -0.660488 0 2.213979 0 -1.220974 0 -0.331436 -0.616349 0 2.23276 0 diff --git a/qmof_database/relaxed_structures/qmof-7efb78c.cif b/qmof_database/relaxed_structures/qmof-7efb78c.cif new file mode 100644 index 0000000000000000000000000000000000000000..c5394c740236c1056bd1d7a447c691fcfd597def --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-7efb78c.cif @@ -0,0 +1,164 @@ +# generated using pymatgen +data_CdH11C11(NO2)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.66641515 +_cell_length_b 8.29415462 +_cell_length_c 18.02790000 +_cell_angle_alpha 97.67134294 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 90.00000000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH11C11(NO2)2 +_chemical_formula_sum 'Cd4 H44 C44 N8 O16' +_cell_volume 1136.07030012 +_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 +Cd Cd0 1 0.29545100 0.20476227 0.22189611 1 0 1.188855 0 1.66048 0 0 1.007457 0 2.113307 0 0 1.065007 0 2.056773 0 1.304758 0 0.775463 0.966329 0 2.152082 0 +Cd Cd1 1 0.79545131 0.29524244 0.27810559 1 0 1.188794 0 1.66061 0 0 1.007403 0 2.11342 0 0 1.064954 0 2.056881 0 1.304732 0 0.775457 0.966273 0 2.152195 0 +Cd Cd2 1 0.70454964 0.79523862 0.77810400 1 0 1.188797 0 1.660538 0 0 1.007391 0 2.113367 0 0 1.064943 0 2.056829 0 1.304793 0 0.775439 0.966262 0 2.152142 0 +Cd Cd3 1 0.20454801 0.70475845 0.72189452 1 0 1.188908 0 1.660504 0 0 1.007526 0 2.113327 0 0 1.065073 0 2.05679 0 1.304731 0 0.775494 0.966394 0 2.152106 0 +H H4 1 0.37183481 0.13930666 0.03296663 1 0 0.110548 0 0.970816 0 0 0.118869 0 1.03313 0 0 0.121751 0 1.031627 0 0.140197 0 0.117182 0.116729 0 1.034339 0 +H H5 1 0.87183382 0.36069926 0.46703404 1 0 0.110564 0 0.970886 0 0 0.118887 0 1.0332 0 0 0.121745 0 1.031724 0 0.140247 0 0.117184 0.116766 0 1.034387 0 +H H6 1 0.62816583 0.86069666 0.96703308 1 0 0.1106 0 0.970835 0 0 0.118909 0 1.033162 0 0 0.121787 0 1.031663 0 0.140251 0 0.117186 0.116769 0 1.034372 0 +H H7 1 0.12816551 0.63930163 0.53296607 1 0 0.110597 0 0.970812 0 0 0.118916 0 1.033124 0 0 0.121796 0 1.031621 0 0.14024 0 0.1172 0.116777 0 1.034332 0 +H H8 1 0.26985755 0.85602873 0.94079329 1 0 0.12982 0 0.950697 0 0 0.138708 0 1.012361 0 0 0.141605 0 1.010885 0 0.167219 0 0.127424 0.136617 0 1.013454 0 +H H9 1 0.76985526 0.64397321 0.55920886 1 0 0.129806 0 0.950692 0 0 0.138728 0 1.012316 0 0 0.141625 0 1.010838 0 0.167195 0 0.127426 0.136627 0 1.013435 0 +H H10 1 0.73014048 0.14396972 0.05920889 1 0 0.129834 0 0.95068 0 0 0.138743 0 1.01233 0 0 0.14164 0 1.010852 0 0.167175 0 0.127448 0.136649 0 1.013428 0 +H H11 1 0.23014407 0.35602890 0.44079188 1 0 0.129781 0 0.950753 0 0 0.138713 0 1.012373 0 0 0.141608 0 1.010897 0 0.167198 0 0.127424 0.136619 0 1.013472 0 +H H12 1 0.04743938 0.86734271 0.15747170 1 0 0.105134 0 0.96061 0 0 0.109011 0 1.034821 0 0 0.112346 0 1.030023 0 0.161666 0 0.136103 0.106491 0 1.03837 0 +H H13 1 0.54743448 0.63266410 0.34253185 1 0 0.105181 0 0.960497 0 0 0.109003 0 1.034792 0 0 0.112335 0 1.029992 0 0.162165 0 0.136117 0.106486 0 1.038334 0 +H H14 1 0.95256255 0.13266670 0.84253226 1 0 0.105165 0 0.960632 0 0 0.109026 0 1.034873 0 0 0.112353 0 1.030072 0 0.162178 0 0.136127 0.106511 0 1.038408 0 +H H15 1 0.45256485 0.36733922 0.65746896 1 0 0.105136 0 0.960599 0 0 0.108988 0 1.034846 0 0 0.112321 0 1.030051 0 0.162187 0 0.136124 0.106474 0 1.038381 0 +H H16 1 0.11270065 0.57444214 0.12910861 1 0 0.109726 0 0.95325 0 0 0.119318 0 1.016094 0 0 0.121821 0 1.015119 0 0.100959 0 0.110884 0.117482 0 1.016892 0 +H H17 1 0.61270097 0.92555737 0.37089505 1 0 0.109819 0 0.953231 0 0 0.119441 0 1.01602 0 0 0.121941 0 1.015054 0 0.100584 0 0.110919 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3.912816 0 +C C87 1 0.43442338 0.16197719 0.80792991 1 0 -0.259642 0 3.675315 0 0 -0.291921 0 3.919211 0 0 -0.298437 0 3.928502 0 -0.03798 0 -0.166979 -0.287399 0 3.912741 0 +C C88 1 0.14706482 0.49828814 0.28187588 1 0 0.691077 0 3.835608 0 0 0.643808 0 4.128031 0 0 0.677872 0 4.122564 0 1.525349 0 0.200326 0.620591 0 4.130896 0 +C C89 1 0.64706775 0.00171656 0.21812472 1 0 0.690805 0 3.835866 0 0 0.643581 0 4.128276 0 0 0.677648 0 4.122818 0 1.525224 0 0.200291 0.620365 0 4.131135 0 +C C90 1 0.85293450 0.50171153 0.71812471 1 0 0.690971 0 3.835749 0 0 0.643785 0 4.128082 0 0 0.677849 0 4.122619 0 1.525291 0 0.200375 0.620568 0 4.130945 0 +C C91 1 0.35293549 0.99828555 0.78187547 1 0 0.690992 0 3.835727 0 0 0.643762 0 4.12812 0 0 0.677828 0 4.122656 0 1.525307 0 0.200361 0.620544 0 4.130986 0 +N N92 1 0.21738844 0.03793345 0.11449418 1 0 -0.391974 0 3.245755 0 0 -0.315 0 3.526604 0 0 -0.336635 0 3.543126 0 -1.227785 0 -0.356265 -0.300148 0 3.514895 0 +N N93 1 0.71738353 0.46207369 0.38550657 1 0 -0.392099 0 3.245623 0 0 -0.315133 0 3.526509 0 0 -0.336767 0 3.543022 0 -1.227527 0 -0.356367 -0.300281 0 3.514805 0 +N N94 1 0.78261481 0.96206988 0.88550719 1 0 -0.392004 0 3.245645 0 0 -0.315036 0 3.526529 0 0 -0.336669 0 3.543045 0 -1.227807 0 -0.3563 -0.300185 0 3.514821 0 +N N95 1 0.28261318 0.53793085 0.61449266 1 0 -0.392047 0 3.245803 0 0 -0.315108 0 3.526703 0 0 -0.33674 0 3.543218 0 -1.227644 0 -0.356354 -0.300256 0 3.514995 0 +N N96 1 0.13855889 0.81255630 0.04286384 1 0 -0.096376 0 3.600598 0 0 -0.006828 0 3.813929 0 0 -0.022061 0 3.840118 0 -1.259693 0 -0.225259 0.003283 0 3.796085 0 +N N97 1 0.63856051 0.68744199 0.45713752 1 0 -0.096401 0 3.600688 0 0 -0.006844 0 3.814018 0 0 -0.022077 0 3.840206 0 -1.259467 0 -0.22523 0.003265 0 3.796172 0 +N N98 1 0.86143652 0.18743850 0.95713756 1 0 -0.096353 0 3.600553 0 0 -0.006785 0 3.813876 0 0 -0.022019 0 3.840065 0 -1.259262 0 -0.225206 0.003325 0 3.796031 0 +N N99 1 0.36144534 0.31255768 0.54286251 1 0 -0.096404 0 3.600611 0 0 -0.006873 0 3.81396 0 0 -0.022108 0 3.84015 0 -1.259335 0 -0.225276 0.003239 0 3.796114 0 +O O100 1 0.29862849 0.46418563 0.30241526 1 0 -0.617805 0 1.935933 0 0 -0.555759 0 2.171849 0 0 -0.583792 0 2.163182 0 -1.163869 0 -0.313811 -0.536193 0 2.177174 0 +O O101 1 0.79863142 0.03581786 0.19758248 1 0 -0.617688 0 1.936064 0 0 -0.555639 0 2.171938 0 0 -0.583675 0 2.163278 0 -1.163834 0 -0.313812 -0.53607 0 2.17725 0 +O O102 1 0.70137344 0.53581648 0.69758270 1 0 -0.617775 0 1.936042 0 0 -0.555751 0 2.171917 0 0 -0.583786 0 2.163252 0 -1.163881 0 -0.31385 -0.536186 0 2.177244 0 +O O103 1 0.20137313 0.96417939 0.80241519 1 0 -0.617801 0 1.936129 0 0 -0.555748 0 2.172003 0 0 -0.58378 0 2.163335 0 -1.163847 0 -0.313846 -0.53618 0 2.177321 0 +O O104 1 0.05842626 0.39510834 0.23616397 1 0 -0.702297 0 2.051032 0 0 -0.623479 0 2.322675 0 0 -0.65529 0 2.307826 0 -1.175736 0 -0.343713 -0.60104 0 2.332072 0 +O O105 1 0.55843310 0.10489515 0.26383711 1 0 -0.702194 0 2.051159 0 0 -0.623397 0 2.322798 0 0 -0.655205 0 2.307948 0 -1.175742 0 -0.343683 -0.600957 0 2.332193 0 +O O106 1 0.94157176 0.60489255 0.76383725 1 0 -0.702269 0 2.051067 0 0 -0.623476 0 2.322688 0 0 -0.655284 0 2.307838 0 -1.175746 0 -0.343733 -0.601034 0 2.332085 0 +O O107 1 0.44157405 0.89510574 0.73616189 1 0 -0.702265 0 2.051051 0 0 -0.623487 0 2.322718 0 0 -0.655295 0 2.307867 0 -1.175784 0 -0.343695 -0.601045 0 2.332116 0 +O O108 1 0.96050238 0.16609037 0.36107499 1 0 -0.686899 0 1.997345 0 0 -0.625943 0 2.257993 0 0 -0.65472 0 2.245916 0 -1.201376 0 -0.348847 -0.605562 0 2.265358 0 +O O109 1 0.46050467 0.33389852 0.13892242 1 0 -0.687012 0 1.997403 0 0 -0.626035 0 2.258018 0 0 -0.654834 0 2.245992 0 -1.20151 0 -0.34894 -0.605656 0 2.265386 0 +O O110 1 0.03949564 0.83389957 0.63892279 1 0 -0.687001 0 1.997386 0 0 -0.626027 0 2.258019 0 0 -0.654819 0 2.24598 0 -1.201513 0 -0.34892 -0.605645 0 2.265381 0 +O O111 1 0.53949726 0.66609021 0.86107473 1 0 -0.686904 0 1.997358 0 0 -0.625945 0 2.257986 0 0 -0.654728 0 2.245923 0 -1.201376 0 -0.348841 -0.605564 0 2.265349 0 +O O112 1 0.17224478 0.02594915 0.29166130 1 0 -0.660974 0 2.025042 0 0 -0.590639 0 2.284184 0 0 -0.620484 0 2.272587 0 -1.171191 0 -0.332449 -0.569747 0 2.291477 0 +O O113 1 0.67224901 0.47404096 0.20833286 1 0 -0.660887 0 2.025104 0 0 -0.590517 0 2.284184 0 0 -0.620358 0 2.272583 0 -1.171039 0 -0.332379 -0.569625 0 2.291477 0 +O O114 1 0.82775194 0.97404566 0.70833345 1 0 -0.660902 0 2.025127 0 0 -0.590497 0 2.284184 0 0 -0.62034 0 2.272584 0 -1.171036 0 -0.33236 -0.569605 0 2.291476 0 +O O115 1 0.32775423 0.52594777 0.79166096 1 0 -0.660989 0 2.025034 0 0 -0.590654 0 2.284154 0 0 -0.620499 0 2.272556 0 -1.17121 0 -0.332461 -0.569762 0 2.291448 0 diff --git a/qmof_database/relaxed_structures/qmof-8266b5a.cif b/qmof_database/relaxed_structures/qmof-8266b5a.cif new file mode 100644 index 0000000000000000000000000000000000000000..a681339ce937f0f6bc35817bda018318bb3050ca --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-8266b5a.cif @@ -0,0 +1,121 @@ +# generated using pymatgen +data_CuH16C13S(NO)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.21454814 +_cell_length_b 8.59174495 +_cell_length_c 16.64341475 +_cell_angle_alpha 80.35049654 +_cell_angle_beta 87.54303442 +_cell_angle_gamma 78.72488147 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH16C13S(NO)4 +_chemical_formula_sum 'Cu2 H32 C26 S2 N8 O8' +_cell_volume 720.88232160 +_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 0.48877331 0.34375382 0.65568253 1 0.755346 0.662561 1.904052 0.453 0.716683 0.751985 2.310796 0.559 0.797876 0.838681 2.247672 0.648 0.755645 0.670955 0.688526 2.353354 0.5 +Cu Cu1 1 0.51122535 0.65625046 0.34431586 1 0.755329 -0.66257 1.904145 -0.453 0.716772 -0.752002 2.31082 -0.559 0.797833 -0.838683 2.24776 -0.648 0.755614 0.670998 -0.688533 2.353352 -0.5 +H H2 1 0.60489702 0.74608248 0.69810219 1 0.104677 -4.4e-05 0.940407 0.0 0.114916 -2e-05 1.00022 0.0 0.117852 -2.3e-05 0.998482 0.0 0.106429 0.112834 6e-06 1.001418 0.0 +H H3 1 0.39508610 0.25389903 0.30189098 1 0.104692 4.5e-05 0.940606 0.0 0.114931 2e-05 1.0004 0.0 0.117889 2.3e-05 0.998633 0.0 0.106454 0.112852 -6e-06 1.001599 0.0 +H H4 1 0.52073356 0.78817281 0.84257811 1 0.092151 6.5e-05 0.970791 0.0 0.106533 9.6e-05 1.028204 0.0 0.10851 6.3e-05 1.029044 0.0 0.102043 0.105415 0.00012 1.027071 0.0 +H H5 1 0.47925018 0.21183025 0.15741933 1 0.092086 -6.6e-05 0.970994 0.0 0.106465 -9.5e-05 1.028397 0.0 0.108425 -6.4e-05 1.029267 0.0 0.102031 0.105349 -0.00012 1.027262 0.0 +H H6 1 0.85839284 0.65668756 0.94731544 1 0.093194 0.000541 0.953881 0.001 0.105994 0.000389 1.011125 0.0 0.108607 0.00025 1.009535 0.0 0.105096 0.103939 0.000502 1.012638 0.001 +H H7 1 0.14162154 0.34333365 0.05268083 1 0.093113 -0.000539 0.954225 -0.001 0.105958 -0.000389 1.011383 0.0 0.108568 -0.00025 1.009807 0.0 0.105073 0.103903 -0.000502 1.012896 -0.001 +H H8 1 0.25681162 0.47336416 0.90874074 1 0.097886 0.000262 0.993577 0.0 0.104194 0.000336 1.065074 0.0 0.107587 0.000144 1.063824 0.0 0.106259 0.10166 0.000566 1.066208 0.0 +H H9 1 0.74320042 0.52665218 0.09125775 1 0.097906 -0.000263 0.993455 0.0 0.104244 -0.000336 1.06495 0.0 0.107638 -0.000144 1.063697 0.0 0.106284 0.101708 -0.000565 1.066087 0.0 +H H10 1 0.78663860 0.19114987 0.04017431 1 0.124511 -4.5e-05 0.968766 0.0 0.141902 1.2e-05 1.033789 0.0 0.143657 -0.0 1.033528 0.0 0.091657 0.140693 3.6e-05 1.033965 0.0 +H H11 1 0.21332354 0.80884214 0.95983026 1 0.124543 4.5e-05 0.968812 0.0 0.141947 -1.2e-05 1.033799 0.0 0.143699 -0.0 1.033536 0.0 0.09171 0.140736 -3.6e-05 1.033981 0.0 +H H12 1 0.49955041 0.19937161 0.98143576 1 0.144621 -2e-06 0.951466 0.0 0.161232 3e-05 1.014843 0.0 0.16433 3e-06 1.012397 0.0 0.099519 0.158881 7.4e-05 1.016853 0.0 +H H13 1 0.50041979 0.80062525 0.01856774 1 0.144651 3e-06 0.951408 0.0 0.161208 -3e-05 1.014836 0.0 0.164295 -2e-06 1.012397 0.0 0.099528 0.158858 -7.4e-05 1.016845 0.0 +H H14 1 0.63943003 0.37321345 0.97731627 1 0.119475 0.000364 0.959403 0.0 0.138495 0.000284 1.027892 0.0 0.139805 0.000146 1.02785 0.0 0.094365 0.137497 0.000432 1.028105 0.0 +H H15 1 0.36053704 0.62678092 0.02269046 1 0.119494 -0.000364 0.959391 0.0 0.138521 -0.000284 1.027889 0.0 0.139824 -0.000146 1.027853 0.0 0.094412 0.137526 -0.000432 1.028099 0.0 +H H16 1 0.10305030 0.89875416 0.75910784 1 0.117751 -0.001014 0.971643 -0.001 0.137058 -0.000445 1.033091 -0.001 0.138735 -0.000389 1.034325 0.0 0.093086 0.136265 -0.000431 1.031269 0.0 +H H17 1 0.89695796 0.10124414 0.24089033 1 0.117792 0.001014 0.971695 0.001 0.137072 0.000446 1.033154 0.001 0.138747 0.000389 1.034392 0.0 0.093082 0.13628 0.000431 1.031335 0.0 +H H18 1 0.17282482 0.98646487 0.84462099 1 0.135228 0.000158 0.997658 0.0 0.153611 0.000403 1.054794 0.0 0.156982 0.000326 1.052628 0.0 0.099434 0.150845 0.000425 1.056757 0.0 +H H19 1 0.82717039 0.01352614 0.15537910 1 0.135335 -0.000158 0.997555 0.0 0.153703 -0.000403 1.054711 0.0 0.157077 -0.000326 1.052544 0.0 0.099482 0.150932 -0.000425 1.056669 0.0 +H H20 1 0.27529453 0.06079637 0.74567319 1 0.126294 -0.000704 0.944724 -0.001 0.138288 -0.00011 1.022406 0.0 0.140535 -0.000288 1.020803 0.0 0.096437 0.135915 9.4e-05 1.024632 0.0 +H H21 1 0.72468833 0.93920898 0.25432889 1 0.1263 0.000704 0.944734 0.001 0.138297 0.00011 1.022415 0.0 0.140544 0.000288 1.020809 0.0 0.096419 0.135925 -9.3e-05 1.024637 0.0 +H H22 1 0.93209526 0.94028302 0.65208688 1 0.069654 0.001838 0.967753 0.002 0.083946 0.00114 1.03328 0.001 0.083811 0.000878 1.033867 0.001 0.103451 0.083935 0.001273 1.032633 0.001 +H H23 1 0.06790609 0.05971282 0.34791276 1 0.069645 -0.001838 0.967805 -0.002 0.083935 -0.001139 1.033357 -0.001 0.083799 -0.000878 1.03395 -0.001 0.103438 0.08393 -0.001272 1.032711 -0.001 +H H24 1 0.02685327 0.12274096 0.60463658 1 0.078278 0.000362 0.916756 0.001 0.096781 0.000488 0.976328 0.001 0.095694 0.000402 0.977586 0.001 0.109528 0.096479 0.000578 0.976963 0.001 +H H25 1 0.97317602 0.87725132 0.39536546 1 0.078237 -0.000363 0.916861 -0.001 0.096713 -0.000488 0.976473 -0.001 0.095628 -0.000402 0.977725 -0.001 0.109513 0.09641 -0.000578 0.977107 -0.001 +H H26 1 0.74130664 0.04382962 0.51215278 1 0.067495 0.003096 0.924078 0.004 0.086143 0.001884 0.983444 0.003 0.086196 0.001416 0.983607 0.002 0.105891 0.086001 0.00208 0.983272 0.003 +H H27 1 0.25870854 0.95617715 0.48784403 1 0.067388 -0.003096 0.924367 -0.004 0.086069 -0.001883 0.983653 -0.003 0.08612 -0.001416 0.98382 -0.002 0.105876 0.085959 -0.002079 0.983443 -0.003 +H H28 1 0.50443951 0.01792811 0.59055862 1 0.055361 6.7e-05 0.923228 0.0 0.074708 6e-06 0.985554 0.0 0.074678 -1.6e-05 0.985531 0.0 0.104172 0.074641 6.9e-05 0.985572 0.0 +H H29 1 0.49558601 0.98207025 0.40943937 1 0.055347 -6.7e-05 0.923226 0.0 0.074695 -5e-06 0.98556 0.0 0.074664 1.6e-05 0.985539 0.0 0.104141 0.074624 -6.9e-05 0.98559 0.0 +H H30 1 0.35380745 0.27382168 0.51820639 1 0.307411 0.000318 0.915268 0.0 0.296667 0.000996 0.974065 0.001 0.303981 0.000804 0.96963 0.0 0.290998 0.291425 0.001092 0.977675 0.001 +H H31 1 0.64619735 0.72617538 0.48179311 1 0.307442 -0.000318 0.915209 0.0 0.296642 -0.000996 0.974074 -0.001 0.303958 -0.000804 0.969633 0.0 0.291018 0.291398 -0.001092 0.977682 -0.001 +H H32 1 0.63982721 0.32500211 0.51142810 1 0.312546 -0.001221 0.899665 -0.002 0.304158 -0.000479 0.95124 -0.001 0.311352 -0.00053 0.947102 -0.001 0.293962 0.299035 -0.000452 0.954604 0.0 +H H33 1 0.36017821 0.67500445 0.48857665 1 0.312588 0.001221 0.899611 0.002 0.304196 0.000479 0.951203 0.001 0.31139 0.00053 0.947061 0.001 0.293988 0.29907 0.000452 0.954568 0.0 +C C34 1 0.97456502 0.58772742 0.72317567 1 -0.221539 -0.00155 3.71478 -0.002 -0.205588 -0.000519 3.976802 0.0 -0.218319 -0.000414 4.000133 0.0 -0.029228 -0.196989 -0.000525 3.959257 0.0 +C C35 1 0.02541901 0.41227434 0.27682609 1 -0.221487 0.001576 3.714664 0.002 -0.205533 0.000519 3.976669 0.0 -0.218267 0.000414 4.000024 0.0 -0.029184 -0.196956 0.000525 3.959136 0.0 +C C36 1 0.74545193 0.68707243 0.74555815 1 -0.055401 -0.000209 3.769531 0.0 -0.085534 -0.000134 4.033387 0.0 -0.083345 -0.000229 4.054557 0.0 -0.090373 -0.086481 -1.3e-05 4.018356 0.0 +C C37 1 0.25458038 0.31291018 0.25444703 1 -0.055567 0.000181 3.768831 0.0 -0.0857 0.000133 4.032682 0.0 -0.08351 0.000228 4.053807 0.0 -0.090467 -0.086657 1.3e-05 4.017679 0.0 +C C38 1 0.69900231 0.71065595 0.82591063 1 -0.068384 0.000629 3.741604 0.001 -0.084552 0.000421 3.993017 0.0 -0.089555 0.000337 4.015632 0.0 -0.09326 -0.081107 0.000455 3.977244 0.0 +C C39 1 0.30099305 0.28933521 0.17408284 1 -0.068147 -0.000599 3.741213 -0.001 -0.084303 -0.000422 3.992614 0.0 -0.089301 -0.000334 4.01524 0.0 -0.093197 -0.08086 -0.000455 3.976845 0.0 +C C40 1 0.88690613 0.63513660 0.88450145 1 -0.044666 -0.000369 3.759429 -0.001 -0.054307 0.000168 4.002045 0.0 -0.052417 5.9e-05 4.021599 0.0 -0.08456 -0.055499 0.000271 3.989164 0.0 +C C41 1 0.11309379 0.36487623 0.11549083 1 -0.044661 0.000337 3.759583 0.0 -0.054293 -0.000167 4.002166 0.0 -0.052398 -6.1e-05 4.021694 0.0 -0.084512 -0.055486 -0.000271 3.989289 0.0 +C C42 1 0.11206396 0.53421411 0.86322624 1 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0.151482 0.306592 0.003293 3.922977 0.002 +C C53 1 0.13466498 0.86960328 0.23286636 1 0.327729 0.006812 3.672088 0.007 0.3213 -0.000207 3.931795 0.001 0.343793 0.002537 3.943117 0.004 0.151568 0.306737 -0.003291 3.922901 -0.002 +C C54 1 0.11763401 0.01058518 0.78071741 1 -0.3871 0.015147 3.680837 0.017 -0.466879 0.009189 3.916634 0.011 -0.473009 0.00663 3.920376 0.008 -0.243933 -0.46264 0.010888 3.914435 0.012 +C C55 1 0.88235809 0.98941543 0.21928315 1 -0.387303 -0.015147 3.680832 -0.017 -0.467052 -0.009191 3.916676 -0.011 -0.47318 -0.00663 3.92042 -0.008 -0.243975 -0.4628 -0.010889 3.914472 -0.012 +C C56 1 0.86031749 0.06887567 0.63105070 1 -0.002625 0.005401 3.677982 0.005 -0.055887 0.004355 3.941822 0.003 -0.051523 0.002739 3.956961 0.002 -0.071728 -0.057999 0.00554 3.932551 0.005 +C C57 1 0.13969804 0.93112384 0.36894850 1 -0.002521 -0.005398 3.677927 -0.005 -0.055831 -0.004356 3.941789 -0.003 -0.051474 -0.00274 3.956936 -0.002 -0.071743 -0.057952 -0.00554 3.93252 -0.005 +C C58 1 0.65300251 0.08915459 0.56687594 1 0.066102 -0.001837 3.6477 -0.004 0.003372 0.000912 3.924937 -0.001 0.009541 0.000322 3.934895 -0.001 -0.07377 -0.000531 0.001325 3.918382 0.0 +C C59 1 0.34701112 0.91085096 0.43312159 1 0.066168 0.001838 3.647882 0.004 0.003467 -0.000913 3.925055 0.001 0.009639 -0.000319 3.93501 0.001 -0.07372 -0.000456 -0.001325 3.918505 0.0 +S S60 1 0.00991902 0.57608124 0.61739973 1 1.290508 1.1e-05 5.625933 -0.002 1.193803 0.001892 6.149324 -0.001 1.244819 0.001097 6.123858 -0.001 0.505374 1.158714 0.002616 6.165547 0.0 +S S61 1 0.99008002 0.42391581 0.38259984 1 1.290712 -1.2e-05 5.625716 0.002 1.194023 -0.001893 6.149094 0.001 1.245026 -0.001099 6.123621 0.001 0.505464 1.158931 -0.002617 6.165314 0.0 +N N62 1 0.38709245 0.39211286 0.76414482 1 -0.268379 0.091008 3.265328 0.108 -0.246409 0.062217 3.609815 0.078 -0.281727 0.051417 3.633004 0.068 -0.250014 -0.227697 0.067829 3.596975 0.081 +N N63 1 0.61291730 0.60788660 0.23585565 1 -0.268518 -0.091007 3.264924 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-0.591204 0.046582 3.395545 0.06 -0.654212 -0.54755 0.052259 3.401376 0.06 +N N69 1 0.47500361 0.74049551 0.45048872 1 -0.594305 -0.074872 3.125883 -0.087 -0.563395 -0.052065 3.397501 -0.063 -0.591183 -0.046581 3.395404 -0.06 -0.654238 -0.547547 -0.052259 3.401252 -0.06 +O O70 1 0.10210422 0.14345214 0.92685545 1 -0.481895 -0.001342 1.935993 -0.002 -0.435178 -0.000676 2.137372 -0.001 -0.455738 -0.001106 2.135765 -0.001 -0.269196 -0.420596 0.000245 2.13828 0.0 +O O71 1 0.89789044 0.85657606 0.07314768 1 -0.481877 0.001336 1.936318 0.002 -0.435161 0.000676 2.137616 0.001 -0.455731 0.001103 2.136025 0.001 -0.269154 -0.420588 -0.000246 2.138539 0.0 +O O72 1 0.29891930 0.56020641 0.60141751 1 -0.648285 0.049456 2.079265 0.062 -0.596221 0.042188 2.360165 0.056 -0.625181 0.036091 2.342063 0.051 -0.350533 -0.577178 0.045059 2.372482 0.058 +O O73 1 0.70108356 0.43979665 0.39858214 1 -0.648331 -0.049456 2.079273 -0.062 -0.596272 -0.042185 2.360151 -0.056 -0.625216 -0.036091 2.342048 -0.051 -0.35052 -0.577215 -0.045058 2.37245 -0.058 +O O74 1 0.91549584 0.43352724 0.60346724 1 -0.655948 -0.002561 2.004378 -0.002 -0.621762 -0.002019 2.289626 -0.002 -0.64536 -0.002172 2.272998 -0.002 -0.3354 -0.605382 -0.001754 2.300814 -0.001 +O O75 1 0.08451739 0.56646745 0.39653237 1 -0.656059 0.002562 2.004249 0.002 -0.621885 0.002019 2.289522 0.002 -0.645465 0.002172 2.272876 0.002 -0.335481 -0.605506 0.001753 2.30072 0.001 +O O76 1 0.87140501 0.72844773 0.57313882 1 -0.633309 0.007493 1.96419 0.009 -0.574145 0.005817 2.201442 0.008 -0.595839 0.004086 2.188701 0.006 -0.323343 -0.558254 0.007314 2.209618 0.009 +O O77 1 0.12858936 0.27155163 0.42686361 1 -0.633292 -0.007494 1.964135 -0.009 -0.574171 -0.005817 2.201412 -0.008 -0.595838 -0.004086 2.188658 -0.006 -0.323336 -0.558276 -0.007314 2.209592 -0.009 diff --git a/qmof_database/relaxed_structures/qmof-82f9a80.cif b/qmof_database/relaxed_structures/qmof-82f9a80.cif new file mode 100644 index 0000000000000000000000000000000000000000..d20cdc73ec472b1844c50909eb0b39c2a407aafd --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-82f9a80.cif @@ -0,0 +1,228 @@ +# generated using pymatgen +data_CoH24C30(N2O3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 12.90199212 +_cell_length_b 12.90201643 +_cell_length_c 15.31371925 +_cell_angle_alpha 89.99976977 +_cell_angle_beta 90.00001184 +_cell_angle_gamma 119.99995098 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CoH24C30(N2O3)2 +_chemical_formula_sum 'Co3 H72 C90 N12 O18' +_cell_volume 2207.62798101 +_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_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 0.38576068 0.00000012 0.00000030 1 1.264383 2.601038 0.661051 0.858184 2.807129 2.452771 2.582 +Co Co1 1 0.61423509 0.61423678 0.66666593 1 1.26343 2.601081 0.661042 0.858194 2.807096 2.452735 2.582 +Co Co2 1 0.99999810 0.38576352 0.33333387 1 1.264474 2.600991 0.661041 0.8582 2.807096 2.452702 2.582 +H H3 1 0.48513578 0.11936374 0.81760658 1 0.182789 0.000542 0.137124 0.102851 1e-05 1.032334 0.0 +H H4 1 0.63422768 0.51486384 0.48427801 1 0.193835 0.000549 0.137118 0.102847 1e-05 1.032363 0.0 +H H5 1 0.88062244 0.36575227 0.15094711 1 0.190985 0.000543 0.137134 0.102847 1e-05 1.03225 0.0 +H H6 1 0.36577390 0.88063747 0.18239381 1 0.183359 0.000543 0.137145 0.102875 1e-05 1.032288 0.0 +H H7 1 0.11936421 0.48513684 0.51572237 1 0.182753 0.000542 0.137124 0.102843 1e-05 1.032379 0.0 +H H8 1 0.51487028 0.63425014 0.84905267 1 0.200829 0.000546 0.137127 0.102822 1e-05 1.032316 0.0 +H H9 1 0.87911834 0.42281922 0.59405557 1 0.058868 0.000283 0.10229 0.098745 9.9e-05 1.028311 0.0 +H H10 1 0.54370121 0.12088148 0.26072684 1 0.074552 0.000278 0.102287 0.098763 9.9e-05 1.028224 0.0 +H H11 1 0.57718388 0.45630508 0.92738992 1 0.09046 0.000278 0.10229 0.09882 9.9e-05 1.028306 0.0 +H H12 1 0.45629601 0.57717935 0.40594356 1 0.090375 0.000278 0.102289 0.098742 9.9e-05 1.028287 0.0 +H H13 1 0.42281895 0.87911778 0.73927421 1 0.059179 0.000283 0.102289 0.098782 9.9e-05 1.02822 0.0 +H H14 1 0.12087960 0.54369614 0.07260980 1 0.074574 0.000278 0.102296 0.098808 9.9e-05 1.028311 0.0 +H H15 1 0.64753086 0.11048619 0.11304817 1 0.079627 0.000115 0.105656 0.119025 -0.000117 1.009004 0.0 +H H16 1 0.46295122 0.35246080 0.77971793 1 0.100816 0.000119 0.10564 0.119055 -0.000117 1.008988 0.0 +H H17 1 0.88951003 0.53704731 0.44638191 1 0.084223 0.00012 0.105656 0.119047 -0.000117 1.008998 0.0 +H H18 1 0.53704673 0.88951349 0.88695094 1 0.083458 0.00012 0.105638 0.118992 -0.000117 1.009006 0.0 +H H19 1 0.11049198 0.64753961 0.22028178 1 0.077146 0.000116 0.105634 0.119046 -0.000117 1.008958 0.0 +H H20 1 0.35246372 0.46295356 0.55361851 1 0.102206 0.000119 0.105644 0.119012 -0.000117 1.009024 0.0 +H H21 1 0.81633959 0.40183662 0.75020578 1 0.109038 1.8e-05 0.108027 0.125142 -2.4e-05 1.015896 0.0 +H H22 1 0.58548527 0.18365245 0.41687561 1 0.106476 1.8e-05 0.108061 0.125221 -2.4e-05 1.015774 0.0 +H H23 1 0.59816735 0.41451174 0.08353164 1 0.107188 1.8e-05 0.108048 0.125228 -2.4e-05 1.015806 0.0 +H H24 1 0.41450260 0.59816264 0.24979334 1 0.106866 1.8e-05 0.108074 0.125223 -2.4e-05 1.015954 0.0 +H H25 1 0.40183171 0.81634524 0.58312610 1 0.109187 1.8e-05 0.108053 0.125211 -2.4e-05 1.015869 0.0 +H H26 1 0.18365657 0.58548977 0.91646875 1 0.105859 1.8e-05 0.108038 0.125205 -2.4e-05 1.015846 0.0 +H H27 1 0.66947732 0.04090345 0.56109556 1 0.160254 4.1e-05 0.103438 0.112131 -3.1e-05 1.057627 0.0 +H H28 1 0.37142872 0.33052741 0.22776387 1 0.144999 4e-05 0.103421 0.112091 -3.1e-05 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-0.065397 0.003366 3.74357 0.005 +N N173 1 0.80867321 0.48320715 0.16533009 1 -1.268773 0.007033 -0.224925 -0.065337 0.003369 3.743135 0.005 +N N174 1 0.48321537 0.80867925 0.16800162 1 -1.269312 0.007027 -0.224944 -0.065577 0.003365 3.743646 0.005 +N N175 1 0.19132407 0.67453913 0.50133234 1 -1.257244 0.00703 -0.224864 -0.065366 0.003366 3.743481 0.005 +N N176 1 0.32546619 0.51679353 0.83466967 1 -1.28192 0.007027 -0.224954 -0.065381 0.003369 3.743093 0.005 +O O177 1 0.91273799 0.34317969 0.45340013 1 -1.170217 0.062477 -0.31455 -0.565848 0.032327 2.384954 0.053 +O O178 1 0.43044238 0.08727691 0.12006413 1 -1.161647 0.062468 -0.314511 -0.565766 0.032328 2.384989 0.053 +O O179 1 0.65682664 0.56955526 0.78672502 1 -1.163562 0.062504 -0.314588 -0.565892 0.032331 2.384952 0.053 +O O180 1 0.56955988 0.65682122 0.54659966 1 -1.163556 0.062499 -0.314525 -0.565812 0.032328 2.384959 0.053 +O O181 1 0.34316313 0.91272568 0.87993560 1 -1.169818 0.062474 -0.314504 -0.565734 0.032328 2.384965 0.053 +O O182 1 0.08726953 0.43044184 0.21327405 1 -1.161946 0.062484 -0.314554 -0.56586 0.032331 2.385015 0.053 +O O183 1 0.76140336 0.15611154 0.42366827 1 -1.192932 -0.001031 -0.313427 -0.542283 -0.001867 2.208634 -0.001 +O O184 1 0.39474491 0.23863516 0.09033105 1 -1.187638 -0.001032 -0.313361 -0.542273 -0.001866 2.208835 -0.001 +O O185 1 0.84387995 0.60525519 0.75698694 1 -1.17713 -0.001033 -0.313366 -0.542353 -0.001869 2.208933 -0.001 +O O186 1 0.60528530 0.84388542 0.57633282 1 -1.17757 -0.001033 -0.313435 -0.542276 -0.001867 2.208679 -0.001 +O O187 1 0.15611131 0.76136037 0.90967192 1 -1.192102 -0.001031 -0.313312 -0.542258 -0.001867 2.208946 -0.001 +O O188 1 0.23862959 0.39475231 0.24301478 1 -1.187963 -0.001035 -0.313374 -0.542356 -0.001869 2.208994 -0.001 +O O189 1 0.30959443 0.10865572 0.95395686 1 -1.154922 0.051653 -0.398738 -0.490839 0.026678 2.411886 0.043 +O O190 1 0.79905494 0.69041071 0.62060908 1 -1.154489 0.051554 -0.398798 -0.490854 0.026676 2.411813 0.043 +O O191 1 0.89134437 0.20093938 0.28726503 1 -1.172734 0.05161 -0.398903 -0.490985 0.026675 2.411719 0.043 +O O192 1 0.20093837 0.89134232 0.04604611 1 -1.171984 0.05161 -0.398789 -0.490919 0.026677 2.411874 0.043 +O O193 1 0.10864535 0.30959114 0.37939066 1 -1.154286 0.051653 -0.398804 -0.490833 0.026677 2.411804 0.043 +O O194 1 0.69040429 0.79906053 0.71273281 1 -1.154635 0.051556 -0.398887 -0.490924 0.026674 2.411686 0.043 diff --git a/qmof_database/relaxed_structures/qmof-8539847.cif b/qmof_database/relaxed_structures/qmof-8539847.cif new file mode 100644 index 0000000000000000000000000000000000000000..0f4bae551a59cf7dffc8a9b6dd7a0d5b08b8ccca --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-8539847.cif @@ -0,0 +1,99 @@ +# generated using pymatgen +data_MnH8C10(SN3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.43413292 +_cell_length_b 9.04225979 +_cell_length_c 9.04342369 +_cell_angle_alpha 116.56050230 +_cell_angle_beta 91.79623826 +_cell_angle_gamma 88.16106317 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural MnH8C10(SN3)2 +_chemical_formula_sum 'Mn2 H16 C20 S4 N12' +_cell_volume 616.46766985 +_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_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_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 0.00000220 0.50000191 0.50000136 1 0.988895 4.845417 2.045961 4.623 1.481363 4.539832 0.805873 4.724843 2.567242 4.459 0.861503 4.775863 2.509247 4.541 0.637468 0.763635 4.660474 2.609741 4.371 +Mn Mn1 1 0.49999138 0.99998417 0.99997551 1 0.661994 -1.240148 2.972574 -1.184 1.397258 -1.084009 0.553299 -1.135866 3.529554 -1.081 0.584821 -1.07887 3.480622 -1.022 0.70567 0.5304 -1.137169 3.557958 -1.079 +H H2 1 0.73288891 0.28724451 0.20294779 1 0.07501 -0.000286 0.940947 0.0 0.145424 0.00068 0.08248 0.000379 1.005543 0.0 0.0839 0.000213 1.002772 0.0 0.134733 0.081157 0.000529 1.008053 0.0 +H H3 1 0.26713904 0.20289539 0.28729033 1 0.07495 -0.000287 0.940846 0.0 0.144631 0.000683 0.082303 0.000382 1.005682 0.0 0.083723 0.000214 1.002892 0.0 0.134816 0.080977 0.000531 1.008211 0.0 +H H4 1 0.26711358 0.71274713 0.79705271 1 0.074883 -0.000287 0.94106 0.0 0.145308 0.00068 0.082352 0.000379 1.005677 0.0 0.083778 0.000213 1.002898 0.0 0.134691 0.081027 0.000529 1.008189 0.0 +H H5 1 0.73285845 0.79709995 0.71269846 1 0.074911 -0.000287 0.940731 0.0 0.144602 0.000683 0.082282 0.000382 1.005545 0.0 0.08366 0.000214 1.002821 0.0 0.134817 0.080954 0.000531 1.008075 0.0 +H H6 1 0.74801859 0.97406895 0.52228189 1 0.12165 0.000531 0.945383 0.001 0.091549 0.000683 0.130798 0.000257 1.003609 0.0 0.133159 0.000154 1.004551 0.0 0.111402 0.128913 0.000372 1.003526 0.0 +H H7 1 0.25190714 0.52215452 0.97403878 1 0.121648 0.000538 0.945491 0.001 0.089466 0.000684 0.130536 0.000257 1.004056 0.0 0.132912 0.000154 1.004984 0.0 0.11113 0.128646 0.000372 1.003973 0.0 +H H8 1 0.25199217 0.02593127 0.47772585 1 0.121645 0.000532 0.945388 0.001 0.091177 0.000683 0.130763 0.000257 1.003667 0.0 0.133125 0.000153 1.004609 0.0 0.111383 0.128875 0.000372 1.003591 0.0 +H H9 1 0.74808913 0.47785943 0.02596709 1 0.121683 0.000539 0.945529 0.001 0.089568 0.000684 0.130544 0.000257 1.00413 0.0 0.132922 0.000154 1.005055 0.0 0.111109 0.128652 0.000372 1.004049 0.0 +H H10 1 0.94903006 0.19515527 0.57277063 1 0.072043 -0.000573 0.989078 -0.001 0.142868 0.000979 0.076649 0.000331 1.063381 0.0 0.079401 3.9e-05 1.059298 0.0 0.108652 0.074457 0.000544 1.066586 0.0 +H H11 1 0.45446192 0.29466663 0.91700605 1 0.072699 -0.00031 0.988194 -0.001 0.120577 0.000561 0.078548 0.000488 1.060265 0.0 0.080777 0.000316 1.05655 0.0 0.112123 0.076866 0.000597 1.06298 0.0 +H H12 1 0.54560668 0.91712573 0.29496277 1 0.072813 -0.000308 0.987921 -0.001 0.126048 0.000525 0.078763 0.000487 1.059887 0.0 0.080951 0.000317 1.056247 0.0 0.112261 0.077085 0.000597 1.062594 0.0 +H H13 1 0.05079811 0.57279756 0.19526956 1 0.072012 -0.000576 0.989347 -0.001 0.139287 0.000997 0.076612 0.00033 1.063651 0.0 0.079353 3.8e-05 1.059612 0.0 0.108684 0.074442 0.000541 1.066796 0.0 +H H14 1 0.05097473 0.80484748 0.42723704 1 0.071992 -0.000574 0.989142 -0.001 0.143106 0.000977 0.076657 0.000331 1.063408 0.0 0.079418 4e-05 1.059326 0.0 0.108668 0.074462 0.000545 1.066617 0.0 +H H15 1 0.54552838 0.70533745 0.08298761 1 0.072659 -0.000311 0.988205 -0.001 0.120415 0.000561 0.078487 0.000488 1.0603 0.0 0.080724 0.000316 1.056565 0.0 0.112072 0.076809 0.000597 1.063018 0.0 +H H16 1 0.45440054 0.08286958 0.70504164 1 0.07289 -0.00031 0.987888 -0.001 0.126115 0.000525 0.078816 0.000487 1.059873 0.0 0.081004 0.000317 1.056225 0.0 0.112238 0.077149 0.000597 1.062555 0.0 +H H17 1 0.94920187 0.42721142 0.80474080 1 0.072 -0.000577 0.989313 -0.001 0.140912 0.000992 0.076618 0.000329 1.063576 0.0 0.079339 3.8e-05 1.059592 0.0 0.108665 0.07445 0.00054 1.066724 0.0 +C C18 1 0.73845086 0.21539975 0.27245764 1 0.307565 0.011653 3.632321 0.01 1.082497 0.010792 0.2517 0.009667 3.904107 0.007 0.270033 0.007791 3.913913 0.006 0.192756 0.238721 0.010062 3.89829 0.007 +C C19 1 0.26153415 0.27234044 0.21538388 1 0.307837 0.011824 3.631873 0.01 1.080668 0.010927 0.251884 0.009776 3.904085 0.007 0.270286 0.007874 3.913828 0.006 0.192472 0.238862 0.010151 3.898296 0.007 +C C20 1 0.26155398 0.78459682 0.72754730 1 0.30777 0.01169 3.631996 0.01 1.082495 0.010815 0.251921 0.009687 3.903812 0.007 0.270264 0.007807 3.913593 0.006 0.192878 0.238934 0.010079 3.898001 0.007 +C C21 1 0.73846214 0.72765739 0.78460710 1 0.30792 0.01183 3.63158 0.01 1.080818 0.010934 0.252001 0.009782 3.903823 0.007 0.270422 0.00788 3.913562 0.006 0.192511 0.238984 0.010157 3.898036 0.007 +C C22 1 0.74645591 0.04271375 0.44944769 1 -0.159429 -0.01011 3.720626 -0.009 0.047713 -0.003394 -0.165418 -0.00262 3.967321 -0.003 -0.177071 -0.003284 3.984241 -0.003 -0.081071 -0.158804 -0.001152 3.957961 -0.002 +C C23 1 0.25349199 0.44928918 0.04265986 1 -0.159237 -0.01024 3.720947 -0.009 0.049935 -0.003449 -0.165052 -0.00266 3.96756 -0.003 -0.176711 -0.003326 3.984444 -0.003 -0.0809 -0.158444 -0.001174 3.958212 -0.002 +C C24 1 0.25355013 0.95728529 0.55056057 1 -0.159271 -0.010144 3.720412 -0.009 0.048371 -0.003405 -0.165288 -0.002628 3.967152 -0.003 -0.176939 -0.003293 3.984061 -0.003 -0.081033 -0.158673 -0.001158 3.957784 -0.002 +C C25 1 0.74650312 0.55071734 0.95734049 1 -0.159322 -0.010244 3.721077 -0.009 0.049854 -0.003451 -0.165114 -0.002661 3.967657 -0.003 -0.17677 -0.003329 3.984536 -0.003 -0.080884 -0.158507 -0.001174 3.958313 -0.002 +C C26 1 0.85487106 0.16574026 0.47928630 1 0.166863 0.022145 3.683552 0.018 0.493306 0.019148 0.130501 0.015938 3.936182 0.012 0.146732 0.01005 3.946316 0.008 0.058378 0.118875 0.018742 3.930453 0.014 +C C27 1 0.36389004 0.32207428 0.00928632 1 0.163088 0.019603 3.652581 0.016 0.453333 0.015279 0.125201 0.012099 3.905542 0.009 0.140886 0.007874 3.915435 0.006 0.060266 0.114274 0.013858 3.899803 0.01 +C C28 1 0.63612493 0.00939419 0.32229434 1 0.163048 0.019408 3.652308 0.016 0.454743 0.015145 0.124926 0.011996 3.905276 0.009 0.140564 0.0078 3.915254 0.006 0.060248 0.114034 0.013784 3.899523 0.01 +C C29 1 0.14501829 0.47923192 0.16576922 1 0.166699 0.022418 3.682997 0.019 0.494374 0.019343 0.130389 0.016107 3.935631 0.012 0.146669 0.010162 3.945685 0.008 0.058298 0.118745 0.018885 3.929935 0.014 +C C30 1 0.14513136 0.83426128 0.52072080 1 0.166843 0.02221 3.683463 0.018 0.493236 0.019188 0.130418 0.015972 3.93618 0.012 0.146648 0.010072 3.946315 0.008 0.05834 0.118785 0.018778 3.930459 0.014 +C C31 1 0.63610386 0.67792729 0.99070739 1 0.163164 0.01961 3.652419 0.016 0.453648 0.015284 0.125319 0.012104 3.905376 0.009 0.141012 0.007879 3.915267 0.006 0.06031 0.114382 0.013864 3.899639 0.01 +C C32 1 0.36388228 0.99060360 0.67771116 1 0.162756 0.019464 3.652095 0.016 0.454227 0.015175 0.124735 0.01202 3.904987 0.009 0.14039 0.007815 3.91497 0.006 0.060235 0.113843 0.013807 3.89925 0.01 +C C33 1 0.85498161 0.52077581 0.83423505 1 0.166785 0.022428 3.682909 0.019 0.492547 0.019358 0.130475 0.016115 3.935578 0.012 0.146752 0.010168 3.945624 0.008 0.058356 0.118825 0.018894 3.929895 0.014 +C C34 1 0.70561146 0.62171576 0.37814676 1 0.287591 0.031733 4.066364 0.031 0.493224 0.040707 0.27081 0.037696 4.369858 0.036 0.295967 0.034242 4.383938 0.033 0.143979 0.25336 0.041135 4.358927 0.039 +C C35 1 0.20966564 0.88712880 0.11275678 1 0.26598 0.00027 4.029126 0.0 0.486162 -0.00894 0.252836 -0.010369 4.341061 -0.01 0.277208 -0.012605 4.356331 -0.012 0.14374 0.234989 -0.009915 4.328664 -0.009 +C C36 1 0.79033066 0.11286780 0.88723366 1 0.265943 0.000276 4.028979 0.0 0.485819 -0.008946 0.252796 -0.010372 4.340956 -0.01 0.277175 -0.01261 4.356213 -0.012 0.143737 0.234946 -0.009918 4.328564 -0.009 +C C37 1 0.29438733 0.37828580 0.62185587 1 0.287619 0.031735 4.06635 0.031 0.493271 0.040711 0.270841 0.0377 4.369827 0.036 0.295995 0.034247 4.383913 0.033 0.143995 0.253399 0.041141 4.358889 0.039 +S S38 1 0.51758534 0.64064936 0.35883572 1 -0.313199 0.023136 2.107858 0.017 0.125243 0.039509 -0.299649 0.029746 2.411986 0.02 -0.318159 0.023829 2.414274 0.017 -0.142984 -0.284957 0.036266 2.409782 0.025 +S S39 1 0.03123772 0.85450382 0.14520622 1 -0.297301 -0.006357 2.090519 -0.005 0.138061 -0.025245 -0.291184 -0.019589 2.395408 -0.015 -0.316655 -0.015434 2.399171 -0.011 -0.137296 -0.269146 -0.027121 2.391043 -0.021 +S S40 1 0.96875983 0.14550765 0.85480299 1 -0.297197 -0.006359 2.09042 -0.005 0.138331 -0.025255 -0.291096 -0.019597 2.395326 -0.015 -0.316553 -0.015441 2.399068 -0.011 -0.137226 -0.269055 -0.027131 2.390961 -0.021 +S S41 1 0.48241463 0.35935094 0.64116527 1 -0.313252 0.02314 2.10787 0.017 0.125376 0.039512 -0.299697 0.029749 2.412 0.02 -0.318209 0.02383 2.414293 0.017 -0.143009 -0.285012 0.036268 2.409789 0.025 +N N42 1 0.84541754 0.25751110 0.39575717 1 -0.352377 0.017975 3.179804 0.007 -1.30529 0.042268 -0.281834 0.030025 3.455559 0.016 -0.305488 0.026359 3.468133 0.014 -0.300206 -0.265191 0.03392 3.447379 0.019 +N N43 1 0.36366009 0.22606792 0.08922830 1 -0.294928 0.007632 3.222608 0.01 -1.2224 0.010891 -0.225421 0.008835 3.496693 0.011 -0.248719 0.003586 3.511397 0.006 -0.30427 -0.209614 0.012589 3.485751 0.015 +N N44 1 0.63636226 0.08932818 0.22629263 1 -0.294682 0.007576 3.220753 0.01 -1.22355 0.010914 -0.224815 0.008851 3.494248 0.011 -0.248133 0.003628 3.50898 0.006 -0.303427 -0.209008 0.012605 3.483357 0.015 +N N45 1 0.15451869 0.39574598 0.25759290 1 -0.352229 0.01791 3.179915 0.007 -1.302819 0.042336 -0.281569 0.03 3.455754 0.016 -0.305209 0.026338 3.468248 0.014 -0.300119 -0.264943 0.033905 3.447616 0.019 +N N46 1 0.15458486 0.74249044 0.60424882 1 -0.352394 0.017948 3.179617 0.007 -1.305385 0.042266 -0.28186 0.030016 3.455424 0.016 -0.305509 0.02635 3.467992 0.014 -0.300293 -0.265219 0.033915 3.447247 0.019 +N N47 1 0.63632782 0.77392998 0.91075816 1 -0.294949 0.007632 3.22249 0.01 -1.222835 0.010891 -0.225542 0.008836 3.4967 0.011 -0.248843 0.003585 3.511395 0.006 -0.304337 -0.209724 0.012592 3.485739 0.015 +N N48 1 0.36364742 0.91066960 0.77371955 1 -0.294619 0.007572 3.220812 0.01 -1.223302 0.010925 -0.224814 0.008858 3.494337 0.011 -0.248128 0.003626 3.509058 0.006 -0.303553 -0.209016 0.012617 3.483462 0.015 +N N49 1 0.84548242 0.60425678 0.74240808 1 -0.352289 0.017904 3.17981 0.007 -1.302462 0.042331 -0.281677 0.029998 3.455716 0.016 -0.305307 0.026336 3.468193 0.014 -0.300171 -0.26505 0.033904 3.447593 0.019 +N N50 1 0.84598365 0.60703871 0.39310388 1 -0.593803 0.009892 2.963296 -0.012 -1.405072 0.032006 -0.535566 0.015426 3.268216 -0.014 -0.561288 0.008816 3.268991 -0.019 -0.425905 -0.516291 0.021692 3.266973 -0.008 +N N51 1 0.34186781 0.91288338 0.08711541 1 -0.519723 0.002113 3.173845 0.009 -1.379554 -0.001996 -0.483931 0.001635 3.499744 0.012 -0.508199 0.006337 3.504717 0.017 -0.439204 -0.464928 -0.004014 3.493241 0.006 +N N52 1 0.65812497 0.08709962 0.91286342 1 -0.51985 0.002112 3.173924 0.009 -1.379151 -0.001976 -0.484024 0.001636 3.499764 0.012 -0.508287 0.00634 3.50472 0.017 -0.439286 -0.465021 -0.004015 3.493268 0.006 +N N53 1 0.15401396 0.39296410 0.60690039 1 -0.593798 0.00989 2.963293 -0.012 -1.405107 0.032007 -0.535582 0.015427 3.268252 -0.014 -0.561299 0.008816 3.269026 -0.019 -0.425907 -0.516313 0.021693 3.267013 -0.008 diff --git a/qmof_database/relaxed_structures/qmof-856a76d.cif b/qmof_database/relaxed_structures/qmof-856a76d.cif new file mode 100644 index 0000000000000000000000000000000000000000..cd264bc1a8e7ca2ea8d63ecd13b873d371d7ac86 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-856a76d.cif @@ -0,0 +1,201 @@ +# generated using pymatgen +data_ZnH30C34I4NO14 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 16.13936775 +_cell_length_b 18.47134566 +_cell_length_c 19.43824670 +_cell_angle_alpha 90.26344443 +_cell_angle_beta 88.45398619 +_cell_angle_gamma 89.80542806 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH30C34I4NO14 +_chemical_formula_sum 'Zn2 H60 C68 I8 N2 O28' +_cell_volume 5792.64266354 +_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 0.50505091 0.57764049 0.50624536 1 1.323215 0 0.687737 0.874871 0 2.313387 0 +Zn Zn1 1 0.50289413 0.41735845 0.50025405 1 1.301338 0 0.68408 0.873363 0 2.312612 0 +H H2 1 0.62717836 0.34300125 0.73181731 1 0.027348 0 0.092359 0.088152 0 0.989834 0 +H H3 1 0.60285733 0.37807050 0.64810029 1 0.076617 0 0.095096 0.105495 0 1.019213 0 +H H4 1 0.57569510 0.28732106 0.67041374 1 0.020958 0 0.094193 0.094961 0 1.003798 0 +H H5 1 0.28964981 0.51152374 0.33999600 1 0.063496 0 0.091431 0.094541 0 0.992503 0 +H H6 1 0.25083864 0.42129638 0.34900396 1 0.063618 0 0.088382 0.093918 0 1.028334 0 +H H7 1 0.25594137 0.46273079 0.26516310 1 0.071713 0 0.091784 0.09114 0 1.008113 0 +H H8 1 0.70317456 0.51658038 0.23501196 1 0.030986 0 0.094021 0.092772 0 0.998765 0 +H H9 1 0.66815102 0.48090227 0.31706832 1 0.062456 0 0.095113 0.101061 0 0.997758 0 +H H10 1 0.72972698 0.56132213 0.31384521 1 0.061668 0 0.099872 0.102125 0 0.99767 0 +H H11 1 0.63327107 0.61547570 0.67977944 1 0.069475 0 0.092678 0.098485 0 1.011823 0 +H H12 1 0.62489609 0.65541563 0.76499536 1 0.028965 0 0.088375 0.080041 0 1.007525 0 +H H13 1 0.59526311 0.70618234 0.69086044 1 0.053578 0 0.09675 0.102043 0 0.987613 0 +H H14 1 0.38608939 0.31598913 0.78667902 1 0.068582 0 0.09223 0.089814 0 1.026212 0 +H H15 1 0.33881461 0.36491807 0.85788779 1 0.021992 0 0.087363 0.078903 0 1.019143 0 +H H16 1 0.39192325 0.28111379 0.87271377 1 0.052919 0 0.101449 0.105384 0 0.978149 0 +H H17 1 0.32300456 0.32261208 0.13652908 1 0.040082 0 0.102243 0.105545 0 0.978596 0 +H H18 1 0.38567123 0.32733767 0.21154830 1 0.079231 0 0.09318 0.091015 0 1.011062 0 +H H19 1 0.43183325 0.34109694 0.12713232 1 0.032828 0 0.089281 0.084067 0 1.009605 0 +H H20 1 0.60468200 0.67458258 0.20639928 1 0.068538 0 0.091831 0.088347 0 1.035654 0 +H H21 1 0.52810823 0.68143485 0.14098719 1 0.039602 0 0.087734 0.079615 0 1.011592 0 +H H22 1 0.63629772 0.68142614 0.11717334 1 0.047706 0 0.103003 0.107825 0 0.976521 0 +H H23 1 0.35975250 0.64969218 0.86040996 1 0.054331 0 0.089944 0.088832 0 1.032151 0 +H H24 1 0.42030745 0.69199828 0.79203357 1 0.057797 0 0.092511 0.092012 0 1.032984 0 +H H25 1 0.43053790 0.72136891 0.87964012 1 0.042335 0 0.099189 0.103319 0 0.980364 0 +H H26 1 0.23474253 0.50640196 0.00107551 1 0.071014 0 0.097739 0.100402 0 1.015568 0 +H H27 1 0.26251897 0.44830382 0.92955316 1 0.060282 0 0.089819 0.083153 0 1.016123 0 +H H28 1 0.20685422 0.53083638 0.91515419 1 0.064144 0 0.102682 0.106097 0 0.979333 0 +H H29 1 0.66779168 0.37360758 0.01059656 1 0.074201 0 0.095313 0.095157 0 1.020655 0 +H H30 1 0.58088343 0.33859366 0.05881827 1 0.037508 0 0.092781 0.087322 0 1.00194 0 +H H31 1 0.67353544 0.36270594 0.10242388 1 0.057336 0 0.100976 0.102994 0 0.981194 0 +H H32 1 0.31850629 0.64893895 0.01932469 1 0.055989 0 0.093763 0.090426 0 1.016017 0 +H H33 1 0.38065231 0.65887849 0.09427128 1 0.019503 0 0.089871 0.083591 0 1.009972 0 +H H34 1 0.27050545 0.64778395 0.10393974 1 0.019805 0 0.103609 0.107541 0 0.976441 0 +H H35 1 0.69099776 0.51888387 0.97576669 1 0.021163 0 0.095544 0.095631 0 0.999723 0 +H H36 1 0.64384625 0.55355378 0.89978476 1 0.063433 0 0.095142 0.09765 0 1.002474 0 +H H37 1 0.71913897 0.48181922 0.89244205 1 0.028056 0 0.10291 0.10607 0 0.979575 0 +H H38 1 0.32876514 0.63943369 0.65573095 1 0.066666 0 0.114843 0.129506 0 0.96089 0 +H H39 1 0.29851438 0.69747835 0.58759715 1 0.03516 0 0.088715 0.087898 0 1.024167 0 +H H40 1 0.33760589 0.73602647 0.66603687 1 0.054134 0 0.096917 0.095384 0 1.014652 0 +H H41 1 0.70138420 0.24194201 0.40526886 1 0.053115 0 0.092276 0.093713 0 1.018821 0 +H H42 1 0.70161804 0.32287339 0.45862192 1 0.086802 0 0.08993 0.102916 0 1.036304 0 +H H43 1 0.70809958 0.33037806 0.36691700 1 0.062684 0 0.106328 0.117646 0 0.978516 0 +H H44 1 0.69739156 0.67385060 0.35988377 1 0.09491 0 0.107177 0.116992 0 0.997391 0 +H H45 1 0.69742133 0.66856125 0.45178170 1 0.10605 0 0.08859 0.099993 0 1.039809 0 +H H46 1 0.68781983 0.75576205 0.41003773 1 0.0369 0 0.091117 0.089394 0 1.019547 0 +H H47 1 0.29514227 0.24938027 0.58861630 1 0.089856 0 0.092435 0.09137 0 1.024893 0 +H H48 1 0.29634613 0.33053785 0.53643480 1 0.102462 0 0.087951 0.098208 0 1.050587 0 +H H49 1 0.29397699 0.33773177 0.62826927 1 0.069912 0 0.112216 0.126192 0 0.961264 0 +H H50 1 0.35880234 0.93287147 0.58097342 1 0.072621 0 0.091157 0.098391 0 1.015807 0 +H H51 1 0.29557656 0.85371648 0.57167374 1 0.066128 0 0.089423 0.086136 0 1.01771 0 +H H52 1 0.31729131 0.88828592 0.65580013 1 0.045808 0 0.110012 0.118451 0 0.965511 0 +H H53 1 0.57791707 0.22368336 0.31312499 1 0.060169 0 0.103208 0.108937 0 1.007637 0 +H H54 1 0.50633930 0.14921230 0.31484875 1 0.066431 0 0.085729 0.085055 0 1.031013 0 +H H55 1 0.61429169 0.13309203 0.29520274 1 0.061613 0 0.109662 0.119004 0 0.965985 0 +H H56 1 0.48204211 0.81245807 0.31580748 1 0.040555 0 0.088651 0.089316 0 1.019998 0 +H H57 1 0.57477403 0.85972262 0.29004015 1 0.052 0 0.107381 0.116883 0 0.968562 0 +H H58 1 0.57921375 0.76497309 0.31139520 1 0.08062 0 0.101391 0.106678 0 1.023031 0 +H H59 1 0.37684495 0.13728531 0.69418294 1 0.062571 0 0.108443 0.118164 0 0.966503 0 +H H60 1 0.41695635 0.22641528 0.67676924 1 0.082152 0 0.103814 0.110106 0 1.026252 0 +H H61 1 0.48516641 0.14918786 0.67411512 1 0.069203 0 0.086462 0.086289 0 1.029357 0 +C C62 1 0.49251869 0.50395008 0.37408936 1 1.619746 0 0.22026 0.636892 0 4.162157 0 +C C63 1 0.51247227 0.49786816 0.63326975 1 1.586333 0 0.213264 0.612314 0 4.161196 0 +C C64 1 0.50613021 0.49634376 0.71070343 1 -0.001679 0 -0.033366 -0.221983 0 3.933486 0 +C C65 1 0.48530237 0.50504071 0.29709504 1 0.013898 0 -0.024835 -0.190317 0 3.989645 0 +C C66 1 0.39691821 0.52080129 0.96946055 1 0.578862 0 0.066481 0.094692 0 4.049423 0 +C C67 1 0.53694075 0.47257053 0.03900950 1 0.444535 0 0.071192 0.100824 0 4.062255 0 +C C68 1 0.39943012 0.52616735 0.04161592 1 0.440583 0 0.06873 0.103372 0 4.046578 0 +C C69 1 0.53639704 0.47207839 0.96692605 1 0.563645 0 0.067533 0.101566 0 4.044028 0 +C C70 1 0.46883922 0.50159006 0.07686795 1 0.11853 0 -0.020699 -0.079411 0 4.04456 0 +C C71 1 0.46623890 0.49507368 0.93178895 1 0.029862 0 -0.018756 -0.073635 0 4.049328 0 +C C72 1 0.45460543 0.72546730 0.55227988 1 1.084461 0 0.21204 0.30809 0 4.07483 0 +C C73 1 0.54657533 0.26656089 0.44963671 1 1.0763 0 0.207997 0.305639 0 4.058578 0 +C C74 1 0.53849526 0.72670062 0.45205312 1 1.153878 0 0.20624 0.307362 0 4.075029 0 +C C75 1 0.45008824 0.26809005 0.54154088 1 1.154855 0 0.20812 0.301446 0 4.067357 0 +C C76 1 0.44738038 0.80163330 0.55224624 1 0.650014 0 0.063718 0.043879 0 4.082433 0 +C C77 1 0.54269172 0.19060068 0.44478017 1 0.583695 0 0.067034 0.049454 0 4.085717 0 +C C78 1 0.52810580 0.80173929 0.44487631 1 0.521125 0 0.064105 0.046059 0 4.089858 0 +C C79 1 0.44972034 0.19198948 0.54475244 1 0.531247 0 0.066841 0.048773 0 4.089052 0 +C C80 1 0.48452248 0.83969717 0.49734494 1 -0.065628 0 -0.029454 -0.089153 0 4.102177 0 +C C81 1 0.49514084 0.15310753 0.49433771 1 0.000194 0 -0.025615 -0.081307 0 4.098206 0 +C C82 1 0.54803863 0.95697913 0.53206660 1 -0.137111 0 -0.047399 -0.005192 0 3.839447 0 +C C83 1 0.43158620 0.03585398 0.45757230 1 -0.186412 0 -0.050374 -0.012122 0 3.857668 0 +C C84 1 0.42894747 0.95991653 0.45794897 1 -0.226075 0 -0.050656 -0.018103 0 3.874268 0 +C C85 1 0.55148912 0.03291938 0.53064523 1 -0.176923 0 -0.04777 -0.006146 0 3.84523 0 +C C86 1 0.49291053 0.07273495 0.49395141 1 0.114768 0 -0.009307 0.06154 0 3.977869 0 +C C87 1 0.48629811 0.92010260 0.49599679 1 0.100365 0 -0.01007 0.057258 0 3.977489 0 +C C88 1 0.66447814 0.49223353 0.49449514 1 1.719031 0 0.219421 0.651724 0 4.255016 0 +C C89 1 0.34400138 0.49804046 0.50851433 1 1.709289 0 0.218708 0.650759 0 4.2548 0 +C C90 1 0.04561008 0.56981760 0.50073200 1 -0.178001 0 -0.049801 -0.011491 0 3.858409 0 +C C91 1 0.96437135 0.43658726 0.48084635 1 -0.131875 0 -0.049929 -0.015233 0 3.861739 0 +C C92 1 0.95913844 0.56808747 0.49872936 1 -0.117517 0 -0.05002 -0.01448 0 3.85877 0 +C C93 1 0.05084050 0.43846185 0.48192274 1 -0.236287 0 -0.049562 -0.01546 0 3.85853 0 +C C94 1 0.09281369 0.50490187 0.49356077 1 0.141142 0 -0.008563 0.092045 0 4.079142 0 +C C95 1 0.91701289 0.50124988 0.48982460 1 0.150756 0 -0.008932 0.091583 0 4.076211 0 +C C96 1 0.17960553 0.50552855 0.49888694 1 -0.243058 0 -0.062986 -0.081916 0 4.181505 0 +C C97 1 0.82977439 0.49869946 0.49030719 1 -0.594356 0 -0.062577 -0.078692 0 4.179415 0 +C C98 1 0.75438210 0.49463337 0.49186963 1 0.254479 0 -0.027835 -0.137171 0 3.910363 0 +C C99 1 0.25453816 0.50255680 0.50453139 1 -0.006523 0 -0.024487 -0.131893 0 3.911118 0 +C C100 1 0.49571264 0.43031173 0.74709085 1 0.5052 0 0.077356 0.143185 0 4.022127 0 +C C101 1 0.42134831 0.46676820 0.26616825 1 0.581077 0 0.069162 0.122986 0 4.069934 0 +C C102 1 0.54322465 0.54261833 0.25617712 1 0.463944 0 0.066811 0.120367 0 4.055497 0 +C C103 1 0.50222874 0.56167076 0.74935629 1 0.510138 0 0.076507 0.139907 0 4.033465 0 +C C104 1 0.47739856 0.43072553 0.81821244 1 0.519878 0 0.067929 0.096719 0 4.054439 0 +C C105 1 0.41589774 0.46596249 0.19417631 1 0.449972 0 0.069543 0.101957 0 4.052466 0 +C C106 1 0.53519018 0.54503669 0.18447877 1 0.548523 0 0.069317 0.099923 0 4.054436 0 +C C107 1 0.48423809 0.56117207 0.82054218 1 0.503309 0 0.067171 0.091433 0 4.060684 0 +C C108 1 0.47202668 0.49573919 0.85553600 1 0.036877 0 -0.01399 -0.064294 0 4.042615 0 +C C109 1 0.47207069 0.50553458 0.15278725 1 0.069816 0 -0.021932 -0.082158 0 4.04628 0 +C C110 1 0.58193450 0.34266266 0.69032812 1 0.423539 0 -0.141524 -0.160816 0 3.905957 0 +C C111 1 0.28600503 0.45796217 0.31511981 1 0.335151 0 -0.145176 -0.165496 0 3.907254 0 +C C112 1 0.68175021 0.53053770 0.28772533 1 0.378734 0 -0.139959 -0.169167 0 3.904151 0 +C C113 1 0.59713522 0.65208879 0.71385743 1 0.392094 0 -0.142201 -0.159852 0 3.914393 0 +C C114 1 0.39171110 0.33035643 0.84140901 1 0.386129 0 -0.142402 -0.167956 0 3.945125 0 +C C115 1 0.37575949 0.34958969 0.15993703 1 0.380785 0 -0.140451 -0.167445 0 3.933881 0 +C C116 1 0.58959542 0.65956003 0.15335500 1 0.40244 0 -0.141985 -0.169373 0 3.939539 0 +C C117 1 0.41952693 0.67468232 0.84608639 1 0.386971 0 -0.147037 -0.174852 0 3.923126 0 +C C118 1 0.25401899 0.50495235 0.94641061 1 0.338929 0 -0.140797 -0.173402 0 3.928221 0 +C C119 1 0.63317223 0.37668947 0.05994867 1 0.370725 0 -0.141292 -0.170591 0 3.933806 0 +C C120 1 0.32574120 0.63229059 0.07315567 1 0.453597 0 -0.139389 -0.167528 0 3.929771 0 +C C121 1 0.66846356 0.50468980 0.92444416 1 0.439619 0 -0.139408 -0.173118 0 3.912012 0 +C C122 1 0.34207805 0.69061040 0.62961712 1 0.422756 0 -0.132667 -0.160464 0 3.879713 0 +C C123 1 0.68207969 0.29895241 0.40989382 1 0.380252 0 -0.144443 -0.181765 0 3.877812 0 +C C124 1 0.67267423 0.69781118 0.40775916 1 0.327816 0 -0.141577 -0.176422 0 3.868762 0 +C C125 1 0.31677427 0.30556174 0.58423516 1 0.319136 0 -0.140376 -0.176879 0 3.867998 0 +C C126 1 0.34227025 0.88017095 0.60333828 1 0.357252 0 -0.139962 -0.168941 0 3.898395 0 +C C127 1 0.57004906 0.16610929 0.32547358 1 0.350842 0 -0.139879 -0.172118 0 3.877471 0 +C C128 1 0.54912993 0.81710042 0.32320855 1 0.373064 0 -0.140655 -0.174289 0 3.883189 0 +C C129 1 0.42217928 0.16857958 0.66389829 1 0.335388 0 -0.140152 -0.175681 0 3.870613 0 +I I130 1 0.88669107 0.66208101 0.51006006 1 0.156471 0 0.091205 0.003366 0 1.518919 0 +I I131 1 0.12307866 0.34481057 0.46680318 1 0.155676 0 0.10865 0.011278 0 1.578864 0 +I I132 1 0.11112742 0.66669486 0.51334781 1 0.149262 0 0.079708 -0.012245 0 1.505451 0 +I I133 1 0.90013515 0.33930928 0.46717385 1 0.159468 0 0.092628 -0.003044 0 1.552347 0 +I I134 1 0.63484302 0.89565013 0.58604575 1 0.157566 0 0.09297 0.007946 0 1.507731 0 +I I135 1 0.34454090 0.09767177 0.40426031 1 0.151898 0 0.095846 0.007251 0 1.516201 0 +I I136 1 0.33877213 0.90246894 0.40395098 1 0.142518 0 0.101514 -0.000984 0 1.548226 0 +I I137 1 0.64355528 0.09039677 0.58250543 1 0.150552 0 0.09857 0.005607 0 1.522213 0 +N N138 1 0.50054981 0.69049469 0.50366984 1 -1.233076 0 -0.322979 -0.360212 0 3.497507 0 +N N139 1 0.49966199 0.30349447 0.49620613 1 -1.206753 0 -0.315603 -0.352107 0 3.473216 0 +O O140 1 0.47096992 0.56104315 0.40639838 1 -1.147828 0 -0.311726 -0.540515 0 2.315565 0 +O O141 1 0.48678149 0.44203918 0.60185090 1 -1.155107 0 -0.312974 -0.550972 0 2.425303 0 +O O142 1 0.53994650 0.55472171 0.60388785 1 -1.141305 0 -0.309287 -0.538265 0 2.37871 0 +O O143 1 0.51955589 0.44562738 0.39962927 1 -1.156549 0 -0.311728 -0.548798 0 2.360806 0 +O O144 1 0.62858446 0.55087349 0.47892553 1 -1.141944 0 -0.295376 -0.521812 0 2.295695 0 +O O145 1 0.37595182 0.43807736 0.48927151 1 -1.129592 0 -0.297283 -0.517333 0 2.267062 0 +O O146 1 0.37997750 0.55431170 0.53026371 1 -1.144048 0 -0.302995 -0.533702 0 2.287993 0 +O O147 1 0.63191857 0.43220301 0.51190556 1 -1.144118 0 -0.304968 -0.537257 0 2.260875 0 +O O148 1 0.50142246 0.36280651 0.71724772 1 -1.074385 0 -0.203438 -0.174358 0 2.606491 0 +O O149 1 0.36746375 0.42659566 0.30675166 1 -1.067427 0 -0.210553 -0.177775 0 2.535904 0 +O O150 1 0.60957333 0.57653718 0.28648505 1 -1.070304 0 -0.206486 -0.178573 0 2.54475 0 +O O151 1 0.51258935 0.62876434 0.72016484 1 -1.071325 0 -0.202891 -0.170536 0 2.612519 0 +O O152 1 0.46864413 0.36628549 0.85342251 1 -1.060044 0 -0.209923 -0.178237 0 2.553945 0 +O O153 1 0.35504449 0.42519648 0.16376815 1 -1.069095 0 -0.207938 -0.179489 0 2.559225 0 +O O154 1 0.59165954 0.58250221 0.14378680 1 -1.088919 0 -0.203896 -0.1739 0 2.578858 0 +O O155 1 0.48618447 0.62459856 0.85832217 1 -1.066868 0 -0.212588 -0.187043 0 2.55097 0 +O O156 1 0.32901901 0.54529916 0.93416543 1 -1.072351 0 -0.204957 -0.18004 0 2.581275 0 +O O157 1 0.60420738 0.44886624 0.07468694 1 -1.068769 0 -0.199031 -0.167457 0 2.600229 0 +O O158 1 0.33281858 0.55504702 0.07879360 1 -1.082331 0 -0.205827 -0.177773 0 2.570028 0 +O O159 1 0.60578591 0.44954601 0.92919381 1 -1.082536 0 -0.207739 -0.180688 0 2.5521 0 +O O160 1 0.42515627 0.68229523 0.60222586 1 -1.068812 0 -0.162993 -0.139916 0 2.648542 0 +O O161 1 0.59310851 0.30637471 0.40515706 1 -1.092348 0 -0.182787 -0.167472 0 2.57173 0 +O O162 1 0.58395613 0.68695034 0.40630649 1 -1.064837 0 -0.181681 -0.170813 0 2.590088 0 +O O163 1 0.40611129 0.30960500 0.58658381 1 -1.091871 0 -0.176915 -0.159491 0 2.6069 0 +O O164 1 0.41386286 0.83429973 0.61016114 1 -1.0666 0 -0.202151 -0.164455 0 2.587778 0 +O O165 1 0.58811501 0.15173114 0.39668717 1 -1.061322 0 -0.205126 -0.171294 0 2.567176 0 +O O166 1 0.56469189 0.84087838 0.39269007 1 -1.070139 0 -0.203576 -0.166774 0 2.574391 0 +O O167 1 0.40307746 0.15467662 0.59263521 1 -1.069237 0 -0.206713 -0.173858 0 2.56991 0 diff --git a/qmof_database/relaxed_structures/qmof-863f3a9.cif b/qmof_database/relaxed_structures/qmof-863f3a9.cif new file mode 100644 index 0000000000000000000000000000000000000000..9e7df6fa4496688628fb2a71b31d606f2236d438 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-863f3a9.cif @@ -0,0 +1,78 @@ +# generated using pymatgen +data_CdH12C12Br2(NO)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.06914195 +_cell_length_b 8.12132640 +_cell_length_c 9.96910115 +_cell_angle_alpha 84.46688181 +_cell_angle_beta 82.78712400 +_cell_angle_gamma 84.89483942 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH12C12Br2(NO)2 +_chemical_formula_sum 'Cd1 H12 C12 Br2 N2 O2' +_cell_volume 324.32983937 +_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 +Cd Cd0 1 0.50000054 0.00000058 0.99999992 1 0 0.898692 0 1.913114 0 0 0.736841 0 2.362999 0 0 0.789732 0 2.322081 0 0 0.543165 0.699412 0 2.391327 0 +H H1 1 0.87558147 0.61731715 0.13832573 1 0 0.07748 0 0.945189 0 0 0.093345 0 1.006702 0 0 0.093573 0 1.007343 0 0 0.094484 0.093111 0 1.00641 0 +H H2 1 0.12441772 0.38268612 0.86167184 1 0 0.077481 0 0.945204 0 0 0.093306 0 1.006746 0 0 0.093534 0 1.007387 0 0 0.094474 0.093075 0 1.006451 0 +H H3 1 0.51550004 0.60415990 0.05985641 1 0 0.065492 0 0.962574 0 0 0.079203 0 1.032242 0 0 0.080019 0 1.031323 0 0 0.089269 0.078768 0 1.032686 0 +H H4 1 0.48449709 0.39584088 0.94014347 1 0 0.065512 0 0.962556 0 0 0.079212 0 1.03222 0 0 0.080026 0 1.031304 0 0 0.089282 0.078777 0 1.032664 0 +H H5 1 0.30456096 0.41376669 0.24376560 1 0 0.064418 0 0.943748 0 0 0.07517 0 1.014157 0 0 0.075746 0 1.013547 0 0 0.09436 0.074658 0 1.014735 0 +H H6 1 0.69544381 0.58623284 0.75623497 1 0 0.064434 0 0.943717 0 0 0.075183 0 1.014129 0 0 0.075766 0 1.013516 0 0 0.094351 0.074673 0 1.01471 0 +H H7 1 0.66982817 0.42550507 0.32424167 1 0 0.073876 0 0.93123 0 0 0.083125 0 1.000208 0 0 0.084051 0 0.999148 0 0 0.100156 0.082685 0 1.000499 0 +H H8 1 0.33017869 0.57449695 0.67575859 1 0 0.073877 0 0.931321 0 0 0.083129 0 1.000295 0 0 0.084054 0 0.999237 0 0 0.100156 0.082693 0 1.000581 0 +H H9 1 0.43117577 0.08861468 0.31303150 1 0 0.093841 0 0.982132 0 0 0.100551 0 1.052061 0 0 0.103491 0 1.050779 0 0 0.089668 0.098362 0 1.053164 0 +H H10 1 0.56882197 0.91138237 0.68697065 1 0 0.093851 0 0.9821 0 0 0.100571 0 1.052031 0 0 0.103523 0 1.050721 0 0 0.089674 0.098383 0 1.053139 0 +H H11 1 0.83946907 0.71022183 0.52635651 1 0 0.103163 0 0.962253 0 0 0.109014 0 1.030846 0 0 0.112812 0 1.028016 0 0 0.10532 0.106395 0 1.032935 0 +H H12 1 0.16053341 0.28977646 0.47364428 1 0 0.103121 0 0.962295 0 0 0.108971 0 1.030893 0 0 0.11277 0 1.028061 0 0 0.105315 0.10635 0 1.032979 0 +C C13 1 0.60370667 0.62195786 0.15677393 1 0 -0.013949 0 3.66888 0 0 -0.068071 0 3.928741 0 0 -0.063833 0 3.939283 0 0 -0.086042 -0.070912 0 3.921511 0 +C C14 1 0.39629292 0.37804292 0.84322482 1 0 -0.01401 0 3.66904 0 0 -0.068069 0 3.928858 0 0 -0.063831 0 3.939402 0 0 -0.086068 -0.070911 0 3.921631 0 +C C15 1 0.47395572 0.49808081 0.27336422 1 0 0.069764 0 3.521385 0 0 0.011275 0 3.788264 0 0 0.0196 0 3.790846 0 0 -0.070089 0.005712 0 3.786472 0 +C C16 1 0.52604907 0.50191873 0.72663735 1 0 0.069776 0 3.521536 0 0 0.011275 0 3.788397 0 0 0.019591 0 3.790991 0 0 -0.070083 0.005712 0 3.786615 0 +C C17 1 0.30848153 0.76379183 0.31835081 1 0 0.438045 0 3.745867 0 0 0.397845 0 4.021531 0 0 0.422358 0 4.026562 0 0 0.234365 0.380907 0 4.017961 0 +C C18 1 0.69151826 0.23620771 0.68164902 1 0 0.438068 0 3.745697 0 0 0.397911 0 4.021378 0 0 0.422426 0 4.026409 0 0 0.23436 0.380973 0 4.017812 0 +C C19 1 0.14722182 0.88720936 0.40835572 1 0 -0.021365 0 3.775546 0 0 -0.001917 0 4.008917 0 0 -0.006492 0 4.030684 0 0 -0.006474 0.001949 0 3.994029 0 +C C20 1 0.85277568 0.11278894 0.59164333 1 0 -0.021258 0 3.775545 0 0 -0.001944 0 4.009107 0 0 -0.00653 0 4.030889 0 0 -0.006453 0.001922 0 3.99422 0 +C C21 1 0.23764807 0.05107489 0.39302938 1 0 -0.062904 0 3.736066 0 0 -0.08292 0 3.979941 0 0 -0.084001 0 4.000984 0 0 -0.082843 -0.081065 0 3.964853 0 +C C22 1 0.76235381 0.94892713 0.60696914 1 0 -0.063029 0 3.736198 0 0 -0.083035 0 3.980147 0 0 -0.084111 0 4.001199 0 0 -0.082888 -0.081183 0 3.96507 0 +C C23 1 0.90990609 0.83737296 0.51606415 1 0 -0.082166 0 3.709156 0 0 -0.109109 0 3.966415 0 0 -0.110083 0 3.985484 0 0 -0.084426 -0.109841 0 3.953591 0 +C C24 1 0.09008666 0.16262410 0.48393625 1 0 -0.082179 0 3.709176 0 0 -0.109098 0 3.966485 0 0 -0.110067 0 3.985555 0 0 -0.084457 -0.109822 0 3.953643 0 +Br Br25 1 0.92232770 0.18374471 0.10673594 1 0 -0.4976 0 1.118327 0 0 -0.432457 0 1.442018 0 0 -0.455867 0 1.422022 0 0 -0.219208 -0.416477 0 1.455629 0 +Br Br26 1 0.07767190 0.81625607 0.89326381 1 0 -0.497599 0 1.118324 0 0 -0.432462 0 1.442025 0 0 -0.455877 0 1.422031 0 0 -0.219209 -0.416478 0 1.455639 0 +N N27 1 0.47302181 0.78678763 0.19926843 1 0 -0.456136 0 3.022183 0 0 -0.392188 0 3.298021 0 0 -0.416161 0 3.31268 0 0 -0.358411 -0.375756 0 3.287871 0 +N N28 1 0.52697532 0.21321315 0.80073145 1 0 -0.456145 0 3.022177 0 0 -0.39218 0 3.297928 0 0 -0.416153 0 3.312586 0 0 -0.35841 -0.37575 0 3.287785 0 +O O29 1 0.28604100 0.60359179 0.37197844 1 0 -0.301267 0 2.19385 0 0 -0.231234 0 2.429617 0 0 -0.250029 0 2.427884 0 0 -0.171687 -0.218156 0 2.430589 0 +O O30 1 0.71396377 0.39640775 0.62802213 1 0 -0.301281 0 2.19381 0 0 -0.231243 0 2.42956 0 0 -0.250038 0 2.427829 0 0 -0.171651 -0.218166 0 2.430531 0 diff --git a/qmof_database/relaxed_structures/qmof-8d35173.cif b/qmof_database/relaxed_structures/qmof-8d35173.cif new file mode 100644 index 0000000000000000000000000000000000000000..27ea4ef952789fa112aaa695ecd618c54f37bd33 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-8d35173.cif @@ -0,0 +1,109 @@ +# generated using pymatgen +data_NiH12C14(NO2)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.48094215 +_cell_length_b 8.63723633 +_cell_length_c 15.16167070 +_cell_angle_alpha 105.23285997 +_cell_angle_beta 89.99989799 +_cell_angle_gamma 89.99996998 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural NiH12C14(NO2)2 +_chemical_formula_sum 'Ni2 H24 C28 N4 O8' +_cell_volume 566.18477571 +_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 +Ni Ni0 1 0.00000073 0.00000115 0.49999908 1 0.904049 1.751371 1.836766 1.473 0.931548 1.814483 2.212379 1.619 1.026425 1.877793 2.1376 1.716 0.622728 0.856352 1.752763 2.274454 1.528 +Ni Ni1 1 0.49999951 0.50000056 0.00000073 1 0.90406 1.751367 1.836729 1.473 0.931583 1.814495 2.212333 1.619 1.02639 1.877785 2.13757 1.716 0.622739 0.856374 1.752761 2.274412 1.528 +H H2 1 0.38667365 0.77399340 0.44587332 1 0.315871 -0.001805 0.895675 -0.002 0.301129 -0.000745 0.962125 -0.001 0.307176 -0.000867 0.958999 -0.001 0.301087 0.296684 -0.000567 0.964503 -0.001 +H H3 1 0.88667684 0.72600590 0.05412550 1 0.315844 -0.001804 0.895691 -0.002 0.301129 -0.000745 0.962113 -0.001 0.307175 -0.000868 0.958985 -0.001 0.301089 0.296683 -0.000567 0.964492 -0.001 +H H4 1 0.61332460 0.22600761 0.55412594 1 0.315818 -0.001804 0.895703 -0.002 0.301143 -0.000746 0.962098 -0.001 0.30719 -0.000868 0.95897 -0.001 0.301088 0.296696 -0.000567 0.964476 -0.001 +H H5 1 0.11332364 0.27399390 0.94587423 1 0.315842 -0.001804 0.895703 -0.002 0.301095 -0.000745 0.962161 -0.001 0.307141 -0.000868 0.959035 -0.001 0.30108 0.29665 -0.000567 0.964537 -0.001 +H H6 1 0.15391436 0.73608222 0.52211532 1 0.304756 -0.002514 0.886171 -0.002 0.29787 -0.001142 0.941074 -0.001 0.303284 -0.001145 0.938501 -0.001 0.304808 0.29416 -0.000727 0.942476 -0.001 +H H7 1 0.65391720 0.76391827 0.97788425 1 0.304762 -0.002514 0.886147 -0.002 0.297872 -0.001142 0.94106 -0.001 0.303284 -0.001146 0.93849 -0.001 0.304807 0.29417 -0.000727 0.942441 -0.001 +H H8 1 0.84608390 0.26391998 0.47788478 1 0.30481 -0.002514 0.88612 -0.002 0.297922 -0.001142 0.941019 -0.001 0.303336 -0.001145 0.938445 -0.001 0.304839 0.294212 -0.000727 0.942424 -0.001 +H H9 1 0.34608328 0.23608033 0.02211464 1 0.304813 -0.002513 0.886127 -0.002 0.297924 -0.001142 0.941026 -0.001 0.303337 -0.001146 0.938452 -0.001 0.30484 0.294213 -0.000727 0.942433 -0.001 +H H10 1 0.25275370 0.69272048 0.27826848 1 0.116017 -0.000805 0.958305 -0.001 0.125172 2e-06 1.020446 0.0 0.128098 -2.8e-05 1.019469 0.0 0.107364 0.122849 4.1e-05 1.021593 0.0 +H H11 1 0.75275357 0.80727889 0.22173107 1 0.116038 -0.000805 0.958351 -0.001 0.125192 2e-06 1.020484 0.0 0.128118 -2.9e-05 1.019509 0.0 0.107384 0.122869 4.1e-05 1.021631 0.0 +H H12 1 0.74724232 0.30727931 0.72173191 1 0.116049 -0.000805 0.958341 -0.001 0.125206 3e-06 1.020468 0.0 0.128132 -2.8e-05 1.019493 0.0 0.107366 0.122879 4.1e-05 1.021615 0.0 +H H13 1 0.24724468 0.19272093 0.77826734 1 0.11601 -0.000804 0.958312 -0.001 0.125166 3e-06 1.020449 0.0 0.128093 -2.9e-05 1.019472 0.0 0.107369 0.122839 4.1e-05 1.021593 0.0 +H H14 1 0.58658791 0.32354532 0.20604427 1 0.094185 -0.001061 0.96795 -0.001 0.101707 -8.4e-05 1.036227 0.0 0.104471 -0.000109 1.035623 0.0 0.098448 0.099551 -7.1e-05 1.037048 0.0 +H H15 1 0.08659020 0.17645513 0.29395662 1 0.094174 -0.001061 0.967947 -0.001 0.1017 -8.4e-05 1.036229 0.0 0.104467 -0.000108 1.035618 0.0 0.098446 0.099544 -7.1e-05 1.037049 0.0 +H H16 1 0.41341480 0.67645206 0.79395707 1 0.094198 -0.001061 0.967914 -0.001 0.101695 -8.4e-05 1.036219 0.0 0.104459 -0.000108 1.035618 0.0 0.098426 0.099536 -7.2e-05 1.03704 0.0 +H H17 1 0.91341252 0.82354468 0.70604245 1 0.094151 -0.00106 0.967958 -0.001 0.101676 -8.3e-05 1.036235 0.0 0.104441 -0.000108 1.035631 0.0 0.09842 0.099516 -7.2e-05 1.037054 0.0 +H H18 1 0.47453507 0.35647348 0.37072279 1 0.088191 0.000363 0.976407 0.001 0.097128 0.00013 1.042352 0.0 0.099654 6.8e-05 1.041588 0.0 0.096556 0.095291 0.000203 1.042842 0.0 +H H19 1 0.97454236 0.14352793 0.12927937 1 0.088232 0.000363 0.976396 0.001 0.097172 0.00013 1.042325 0.0 0.099698 6.8e-05 1.041561 0.0 0.09657 0.095334 0.000203 1.042814 0.0 +H H20 1 0.52546764 0.64352750 0.62927910 1 0.088198 0.000363 0.976385 0.001 0.09713 0.00013 1.04234 0.0 0.099657 6.8e-05 1.041576 0.0 0.096552 0.095291 0.000203 1.042827 0.0 +H H21 1 0.02546035 0.85647067 0.87072018 1 0.088207 0.000362 0.976397 0.001 0.097142 0.00013 1.042339 0.0 0.099669 6.8e-05 1.041574 0.0 0.096565 0.095304 0.000203 1.042828 0.0 +H H22 1 0.74416987 0.56501671 0.48967446 1 0.099528 -0.000884 0.968061 -0.001 0.111155 -1.1e-05 1.030966 0.0 0.114035 -2.6e-05 1.029474 0.0 0.100842 0.109021 7.6e-05 1.032129 0.0 +H H23 1 0.24417582 0.93498627 0.01032499 1 0.099529 -0.000883 0.968014 -0.001 0.111165 -1.1e-05 1.030919 0.0 0.114044 -2.6e-05 1.029429 0.0 0.100838 0.10903 7.6e-05 1.032083 0.0 +H H24 1 0.25582615 0.43498670 0.51032516 1 0.099502 -0.000884 0.968048 -0.001 0.111132 -1.1e-05 1.030964 0.0 0.114012 -2.5e-05 1.029473 0.0 0.100829 0.109 7.6e-05 1.032127 0.0 +H H25 1 0.75582466 0.06501354 0.98967408 1 0.09952 -0.000883 0.968087 -0.001 0.111148 -1.1e-05 1.030996 0.0 0.114028 -2.6e-05 1.029506 0.0 0.100836 0.109016 7.6e-05 1.032162 0.0 +C C26 1 0.01447314 0.64280943 0.39187931 1 0.284277 -0.020706 3.778619 -0.016 0.285496 -0.00785 4.028271 -0.006 0.292766 -0.008863 4.049902 -0.007 0.086308 0.280168 -0.006136 4.013663 -0.005 +C C27 1 0.51447587 0.85719365 0.10812226 1 0.284321 -0.020701 3.778528 -0.016 0.285547 -0.00785 4.028172 -0.006 0.292816 -0.008864 4.049799 -0.007 0.086321 0.28022 -0.006136 4.013569 -0.005 +C C28 1 0.98552512 0.35719275 0.60812211 1 0.28441 -0.020702 3.778381 -0.016 0.285618 -0.007849 4.028044 -0.006 0.292889 -0.008862 4.049673 -0.007 0.086332 0.280285 -0.006138 4.013435 -0.005 +C C29 1 0.48552461 0.14280854 0.89187849 1 0.284394 -0.020689 3.778494 -0.016 0.285604 -0.00785 4.028146 -0.006 0.292872 -0.008865 4.049775 -0.007 0.086349 0.280272 -0.006138 4.013539 -0.005 +C C30 1 0.08088803 0.62102424 0.29944158 1 -0.143948 0.01758 3.662013 0.02 -0.170561 0.006792 3.903126 0.008 -0.172021 0.005552 3.921093 0.007 -0.082137 -0.169792 0.008765 3.891525 0.01 +C C31 1 0.58089018 0.87897642 0.20055892 1 -0.144038 0.017578 3.662044 0.02 -0.17065 0.006792 3.903143 0.008 -0.172112 0.005552 3.921111 0.007 -0.082193 -0.169881 0.008765 3.891543 0.01 +C C32 1 0.91910799 0.37897676 0.70055899 1 -0.144123 0.017579 3.661978 0.02 -0.170732 0.006792 3.903091 0.008 -0.172192 0.005552 3.921056 0.007 -0.082186 -0.169961 0.008765 3.891481 0.01 +C C33 1 0.41911253 0.12102338 0.79944081 1 -0.144041 0.017571 3.662035 0.02 -0.17064 0.006792 3.903132 0.008 -0.172099 0.005553 3.921098 0.007 -0.082192 -0.169867 0.008765 3.891523 0.01 +C C34 1 0.92640244 0.50633181 0.23272617 1 -0.055652 -0.008738 3.756924 -0.005 -0.03283 1.3e-05 3.986392 0.001 -0.040059 -0.001884 4.007877 -0.001 -0.01803 -0.027713 0.001882 3.971943 0.002 +C C35 1 0.42640233 0.99366743 0.26727591 1 -0.055536 -0.008735 3.756864 -0.005 -0.032707 1.2e-05 3.986336 0.001 -0.039935 -0.001885 4.007812 -0.001 -0.017977 -0.027589 0.001882 3.971885 0.002 +C C36 1 0.07359805 0.49366796 0.76727553 1 -0.055517 -0.008735 3.756773 -0.005 -0.032702 1.3e-05 3.986228 0.001 -0.039927 -0.001884 4.00771 -0.001 -0.017987 -0.027589 0.001882 3.971769 0.002 +C C37 1 0.57359816 0.00633238 0.73272382 1 -0.055489 -0.008723 3.756843 -0.005 -0.032679 1.3e-05 3.98632 0.001 -0.039908 -0.001884 4.0078 -0.001 -0.017985 -0.027565 0.001882 3.971861 0.002 +C C38 1 0.70639287 0.41174946 0.25841746 1 -0.070471 0.020462 3.73883 0.023 -0.099306 0.008363 3.991784 0.009 -0.100542 0.006514 4.013626 0.007 -0.089574 -0.098526 0.011252 3.977255 0.012 +C C39 1 0.20639779 0.08825212 0.24158354 1 -0.070467 0.020459 3.738899 0.023 -0.099318 0.008363 3.991877 0.009 -0.100552 0.006514 4.013714 0.007 -0.089581 -0.098537 0.011252 3.977347 0.012 +C C40 1 0.29360984 0.58824792 0.74158388 1 -0.070517 0.02046 3.738825 0.023 -0.099325 0.008362 3.99178 0.009 -0.10056 0.006514 4.013617 0.007 -0.089556 -0.098545 0.011252 3.977243 0.012 +C C41 1 0.79360269 0.91174770 0.75841487 1 -0.070478 0.020452 3.738929 0.023 -0.099309 0.008363 3.99189 0.009 -0.100545 0.006514 4.013728 0.007 -0.089539 -0.098528 0.011252 3.977355 0.012 +C C42 1 0.64354197 0.43154119 0.35068273 1 -0.074479 -0.019596 3.79728 -0.013 -0.08556 -0.004888 4.052464 -0.003 -0.08739 -0.005575 4.073998 -0.004 -0.098924 -0.08416 -0.00422 4.037622 -0.003 +C C43 1 0.14354746 0.06846043 0.14931765 1 -0.074589 -0.019592 3.79735 -0.013 -0.085664 -0.004887 4.05255 -0.003 -0.087494 -0.005577 4.074084 -0.004 -0.098947 -0.084261 -0.00422 4.037708 -0.003 +C C44 1 0.35645629 0.56845980 0.64931784 1 -0.074504 -0.019592 3.797344 -0.013 -0.085583 -0.004887 4.052518 -0.003 -0.087412 -0.005575 4.074052 -0.004 -0.098944 -0.084182 -0.00422 4.03767 -0.003 +C C45 1 0.85645303 0.93153818 0.85068123 1 -0.074501 -0.019577 3.797367 -0.013 -0.085578 -0.004887 4.052554 -0.003 -0.087408 -0.005575 4.074088 -0.004 -0.098944 -0.084179 -0.00422 4.03771 -0.003 +C C46 1 0.79447202 0.54740367 0.41734447 1 -0.176715 0.018785 3.722856 0.021 -0.198371 0.007963 3.974833 0.009 -0.201357 0.006325 3.993323 0.008 -0.101437 -0.196221 0.009144 3.962405 0.01 +C C47 1 0.29447752 0.95259807 0.08265543 1 -0.176637 0.018782 3.722735 0.021 -0.198311 0.007962 3.974731 0.009 -0.201299 0.006325 3.993227 0.008 -0.101376 -0.196161 0.009144 3.962304 0.01 +C C48 1 0.20552623 0.45259973 0.58265581 1 -0.176662 0.018782 3.722739 0.021 -0.198325 0.007962 3.974724 0.009 -0.201312 0.006324 3.993217 0.008 -0.101368 -0.196181 0.009144 3.962302 0.01 +C C49 1 0.70552520 0.04739934 0.91734327 1 -0.176726 0.018773 3.7229 0.021 -0.198388 0.007962 3.974885 0.009 -0.201374 0.006324 3.993377 0.008 -0.101397 -0.196245 0.009144 3.962467 0.01 +C C50 1 0.00210382 0.48170452 0.13350846 1 0.639728 -0.001279 3.872119 -0.001 0.602825 0.00585 4.165208 0.007 0.64156 0.004261 4.156022 0.005 0.213338 0.575121 0.007158 4.169528 0.007 +C C51 1 0.50210535 0.01829596 0.36649315 1 0.639759 -0.001279 3.872084 -0.001 0.602847 0.005851 4.165165 0.007 0.641596 0.004262 4.155964 0.005 0.213377 0.575144 0.007159 4.169484 0.007 +C C52 1 0.99789220 0.51829646 0.86649343 1 0.639734 -0.001279 3.872131 -0.001 0.602851 0.00585 4.165186 0.007 0.641582 0.00426 4.156002 0.005 0.213396 0.575149 0.007157 4.169499 0.007 +C C53 1 0.49789736 0.98170506 0.63350545 1 0.639733 -0.001279 3.871998 -0.001 0.602833 0.005851 4.165078 0.007 0.641577 0.004262 4.155884 0.005 0.213413 0.575133 0.007158 4.169389 0.007 +N N54 1 0.16574463 0.76104324 0.45996725 1 -0.62679 0.050066 3.192898 0.078 -0.611816 0.030285 3.448343 0.048 -0.640802 0.022847 3.44884 0.039 -0.599461 -0.591113 0.03457 3.448332 0.051 +N N55 1 0.66574566 0.73895738 0.04003255 1 -0.626825 0.050069 3.19284 0.078 -0.611887 0.030285 3.448279 0.048 -0.640857 0.022849 3.448761 0.039 -0.599494 -0.591179 0.034571 3.448271 0.051 +N N56 1 0.83425585 0.23895896 0.54003285 1 -0.626871 0.050067 3.192807 0.078 -0.611957 0.030286 3.44818 0.048 -0.640947 0.022848 3.448676 0.039 -0.599544 -0.591253 0.034574 3.448172 0.051 +N N57 1 0.33425259 0.26104243 0.95996718 1 -0.62689 0.050066 3.192838 0.078 -0.611899 0.030284 3.448278 0.048 -0.640869 0.022848 3.448762 0.039 -0.599523 -0.591195 0.034572 3.448268 0.051 +O O58 1 0.24173871 0.54824428 0.11642611 1 -0.599075 0.051296 2.100695 0.084 -0.570968 0.033812 2.376728 0.057 -0.610666 0.024556 2.370441 0.044 -0.302979 -0.539863 0.043152 2.379091 0.07 +O O59 1 0.74173970 0.95175508 0.38357543 1 -0.599123 0.051297 2.100696 0.084 -0.571006 0.033813 2.376738 0.057 -0.610728 0.024557 2.370467 0.044 -0.303004 -0.5399 0.043153 2.3791 0.07 +O O60 1 0.75825284 0.45175912 0.88357483 1 -0.59907 0.051299 2.100692 0.084 -0.57098 0.033814 2.376747 0.057 -0.61069 0.024558 2.37049 0.044 -0.303019 -0.539871 0.043157 2.379097 0.07 +O O61 1 0.25826524 0.04824595 0.61642251 1 -0.59911 0.051296 2.100628 0.084 -0.57101 0.033812 2.376694 0.057 -0.610723 0.024556 2.370411 0.044 -0.30303 -0.539899 0.043155 2.379035 0.07 +O O62 1 0.82888330 0.39469111 0.07345220 1 -0.647444 0.023141 2.047493 0.038 -0.618847 0.014264 2.324299 0.024 -0.651398 0.009481 2.312875 0.018 -0.327577 -0.593626 0.019094 2.330912 0.03 +O O63 1 0.32888486 0.10531040 0.42654872 1 -0.647477 0.023141 2.047495 0.038 -0.618879 0.014265 2.32433 0.024 -0.651445 0.00948 2.312907 0.018 -0.327617 -0.593667 0.019093 2.330958 0.03 +O O64 1 0.17111495 0.60530747 0.92654932 1 -0.647482 0.02314 2.047573 0.038 -0.618876 0.014264 2.324333 0.024 -0.651424 0.00948 2.31291 0.018 -0.327613 -0.593666 0.019096 2.330956 0.03 +O O65 1 0.67111785 0.89469302 0.57345024 1 -0.647466 0.02314 2.04752 0.038 -0.618858 0.014265 2.324321 0.024 -0.651424 0.009479 2.312904 0.018 -0.327615 -0.593642 0.019095 2.33093 0.03 diff --git a/qmof_database/relaxed_structures/qmof-9022510.cif b/qmof_database/relaxed_structures/qmof-9022510.cif new file mode 100644 index 0000000000000000000000000000000000000000..c081f4ab5dd430763c5cf4828497fec98f5b846b --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-9022510.cif @@ -0,0 +1,151 @@ +# generated using pymatgen +data_ZnH23C24N4O7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 12.48547676 +_cell_length_b 14.07672807 +_cell_length_c 19.29815242 +_cell_angle_alpha 89.79777845 +_cell_angle_beta 100.76702926 +_cell_angle_gamma 98.98555488 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH23C24N4O7 +_chemical_formula_sum 'Zn2 H46 C48 N8 O14' +_cell_volume 3289.98695277 +_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 0.61168907 0.51069107 0.51215324 1 1.319033 0 0.687524 0.892487 0 2.422234 0 +Zn Zn1 1 0.38071803 0.49359121 0.48247828 1 1.314765 0 0.686914 0.886457 0 2.436018 0 +H H2 1 0.67518054 0.49451200 0.29551413 1 0.117772 0 0.112763 0.12888 0 0.990993 0 +H H3 1 0.98996442 0.54614396 0.20437391 1 0.070671 0 0.087475 0.127287 0 1.018343 0 +H H4 1 0.02423639 0.64009665 0.14804959 1 0.024079 0 0.088877 0.116668 0 0.996272 0 +H H5 1 0.81433992 0.56846319 0.82132928 1 0.044774 0 0.102653 0.065481 0 0.960674 0 +H H6 1 0.76763556 0.44327861 0.83146879 1 0.044325 0 0.102015 0.063021 0 0.968765 0 +H H7 1 0.89178482 0.58830186 0.94878514 1 0.008455 0 0.094649 0.088793 0 0.965824 0 +H H8 1 0.83549333 0.46854445 0.96357812 1 0.065103 0 0.098566 0.098275 0 0.965012 0 +H H9 1 0.95720618 0.40676346 0.88868733 1 -0.012005 0 0.08279 0.104915 0 1.008872 0 +H H10 1 0.03952750 0.48352620 0.95751255 1 0.02268 0 0.089483 0.121513 0 0.997322 0 +H H11 1 0.01262915 0.52632962 0.87112309 1 0.068826 0 0.082148 0.113524 0 1.031941 0 +H H12 1 0.75984726 0.04197955 0.43331863 1 0.029176 0 0.106608 0.075254 0 0.955244 0 +H H13 1 0.31550578 0.51477400 0.69534654 1 0.120131 0 0.109998 0.121675 0 1.010182 0 +H H14 1 0.67615671 0.92620576 0.42746722 1 0.059872 0 0.101439 0.066401 0 0.986924 0 +H H15 1 0.83324148 0.01776702 0.56030391 1 0.011391 0 0.089517 0.080866 0 0.977464 0 +H H16 1 0.74844475 0.90383890 0.55622088 1 0.025629 0 0.094541 0.094422 0 0.979472 0 +H H17 1 0.84696314 0.84258140 0.46776841 1 0.013994 0 0.088327 0.118275 0 0.998389 0 +H H18 1 0.94339321 0.88713990 0.54464607 1 0.009776 0 0.087432 0.114138 0 1.003976 0 +H H19 1 0.93044199 0.95720899 0.46763300 1 -0.010496 0 0.081697 0.099212 0 1.021437 0 +H H20 1 0.18281639 0.96368008 0.48660037 1 0.033037 0 0.104524 0.070055 0 0.978802 0 +H H21 1 0.25484774 0.07828071 0.46872002 1 0.057934 0 0.102207 0.068728 0 0.988101 0 +H H22 1 0.25387214 0.99181674 0.61517767 1 0.02938 0 0.093418 0.088033 0 0.968003 0 +H H23 1 0.33223859 0.10300990 0.59919850 1 0.039084 0 0.094312 0.091759 0 0.980052 0 +H H24 1 0.34398810 0.55398768 0.26548589 1 0.120508 0 0.110427 0.126292 0 1.028625 0 +H H25 1 0.15847310 0.16829810 0.54839828 1 0.029541 0 0.087846 0.116173 0 1.000663 0 +H H26 1 0.15555870 0.12889784 0.63572288 1 0.029467 0 0.088205 0.115 0 1.002262 0 +H H27 1 0.07740246 0.05689881 0.56276867 1 0.006758 0 0.082642 0.104825 0 1.034198 0 +H H28 1 0.99174525 0.69451703 0.35654432 1 0.082399 0 0.120944 0.09782 0 0.941181 0 +H H29 1 0.08573535 0.61064866 0.36134780 1 0.067042 0 0.10721 0.072256 0 0.991596 0 +H H30 1 0.10624335 0.78416432 0.46211966 1 0.028797 0 0.094286 0.088577 0 0.980293 0 +H H31 1 0.19842470 0.69883467 0.47352696 1 0.068313 0 0.096441 0.09957 0 0.986805 0 +H H32 1 0.25270327 0.73849664 0.35761580 1 0.021431 0 0.086786 0.115458 0 1.00048 0 +H H33 1 0.27593092 0.84263234 0.41295975 1 0.077374 0 0.092451 0.130439 0 1.034376 0 +H H34 1 0.15988511 0.82382034 0.34228427 1 0.003223 0 0.084831 0.106682 0 1.003535 0 +H H35 1 0.66525309 0.51663845 0.73533165 1 0.144327 0 0.112916 0.128916 0 1.021099 0 +H H36 1 0.98578069 0.27003522 0.59509322 1 0.079818 0 0.119147 0.09575 0 0.952526 0 +H H37 1 0.88622316 0.34678881 0.60019419 1 0.083639 0 0.109341 0.077537 0 0.971207 0 +H H38 1 0.13764708 0.40060146 0.64991103 1 0.041174 0 0.097887 0.097622 0 0.973072 0 +H H39 1 0.03991208 0.47761089 0.65582613 1 0.035186 0 0.091215 0.081685 0 0.980803 0 +H H40 1 0.94976401 0.35924597 0.73554420 1 0.016109 0 0.087193 0.11225 0 1.001898 0 +H H41 1 0.09022666 0.40155930 0.77190289 1 0.078963 0 0.091403 0.133166 0 1.03002 0 +H H42 1 0.05121739 0.28474357 0.73165253 1 0.023252 0 0.088205 0.112804 0 1.000394 0 +H H43 1 0.20627049 0.65650134 0.10426558 1 0.06749 0 0.113562 0.085107 0 0.946531 0 +H H44 1 0.27987683 0.66284317 0.19294081 1 0.049857 0 0.10172 0.06179 0 0.98417 0 +H H45 1 0.10713759 0.49375715 0.12292302 1 0.036607 0 0.099278 0.098615 0 0.963876 0 +H H46 1 0.17751802 0.49637195 0.21134201 1 0.0235 0 0.091745 0.086543 0 0.983875 0 +H H47 1 0.09654722 0.64435639 0.23669334 1 0.007193 0 0.076396 0.09076 0 1.041164 0 +C C48 1 0.50905979 0.68803647 0.49880416 1 1.637219 0 0.21398 0.6509 0 4.268781 0 +C C49 1 0.02168603 0.52593941 0.46817998 1 0.778939 0 0.112709 0.100578 0 4.136931 0 +C C50 1 0.12587898 0.50296306 0.46142103 1 0.902797 0 0.23817 0.265059 0 3.960096 0 +C C51 1 0.86014889 0.48963761 0.52087379 1 0.866563 0 0.238411 0.27487 0 3.942783 0 +C C52 1 0.50783372 0.51350276 0.36437914 1 1.571601 0 0.217669 0.596499 0 4.161412 0 +C C53 1 0.48928374 0.50373782 0.63111968 1 1.560753 0 0.219284 0.598916 0 4.161148 0 +C C54 1 0.60154352 0.50952453 0.26004066 1 0.06044 0 -0.078451 -0.145989 0 3.926657 0 +C C55 1 0.39291722 0.51880889 0.73281995 1 -0.051405 0 -0.080742 -0.149249 0 3.93327 0 +C C56 1 0.59819926 0.51477428 0.18717305 1 0.021828 0 0.013781 0.051477 0 4.081307 0 +C C57 1 0.39615307 0.52927747 0.80549284 1 0.074537 0 0.01217 0.047527 0 4.095284 0 +C C58 1 0.50314033 0.53532562 0.14083977 1 0.043433 0 0.001368 -0.113059 0 3.92078 0 +C C59 1 0.47718705 0.31625045 0.49289453 1 1.643799 0 0.215307 0.65521 0 4.258893 0 +C C60 1 0.49574768 0.53221063 0.85429135 1 0.10285 0 0.00457 -0.105298 0 3.93033 0 +C C61 1 0.41084687 0.55132779 0.16932195 1 0.56152 0 0.1027 0.246158 0 4.048766 0 +C C62 1 0.59383784 0.52822397 0.82886110 1 0.520116 0 0.099374 0.240166 0 4.060594 0 +C C63 1 0.41468407 0.54496837 0.24214876 1 -0.033034 0 -0.090823 -0.217981 0 3.946466 0 +C C64 1 0.59068437 0.51884032 0.75634167 1 -0.050371 0 -0.091318 -0.218734 0 3.941983 0 +C C65 1 0.50872756 0.52346803 0.28692858 1 -0.021255 0 -0.007099 0.014616 0 3.980857 0 +C C66 1 0.49044911 0.51338610 0.70880676 1 0.050731 0 -0.007506 0.014328 0 3.980434 0 +C C67 1 0.49882061 0.53568022 0.93113340 1 0.985154 0 0.249374 0.270586 0 3.992996 0 +C C68 1 0.50028252 0.53712814 0.06418895 1 1.025824 0 0.248134 0.27298 0 3.978491 0 +C C69 1 0.69614019 0.50420505 0.16152038 1 0.840166 0 0.176894 0.235494 0 4.048819 0 +C C70 1 0.46637552 0.21307795 0.49223470 1 -0.325713 0 -0.02765 -0.134526 0 3.917978 0 +C C71 1 0.29561586 0.53304712 0.82963048 1 0.840964 0 0.18423 0.241943 0 4.031365 0 +C C72 1 0.23867491 0.61316829 0.14848593 1 0.394938 0 -0.058336 0.036967 0 3.878349 0 +C C73 1 0.14516415 0.54207841 0.16855101 1 0.00703 0 -0.168537 -0.142841 0 3.98201 0 +C C74 1 0.05935217 0.59593195 0.19092672 1 -0.09475 0 -0.244755 -0.351895 0 3.973907 0 +C C75 1 0.78623617 0.51460306 0.85850179 1 0.387014 0 -0.058608 0.042869 0 3.887021 0 +C C76 1 0.87209011 0.51502602 0.92534029 1 0.008081 0 -0.166691 -0.134023 0 3.991256 0 +C C77 1 0.97566716 0.48128518 0.90974490 1 -0.047741 0 -0.245158 -0.354354 0 3.98545 0 +C C78 1 0.71601911 0.98744513 0.46340352 1 0.418379 0 -0.063173 0.033808 0 3.888609 0 +C C79 1 0.79533568 0.95496802 0.52542245 1 0.019154 0 -0.170044 -0.137712 0 3.979357 0 +C C80 1 0.88400305 0.90793008 0.49994643 1 -0.008084 0 -0.243335 -0.354723 0 3.98941 0 +C C81 1 0.51729730 0.79078694 0.49570284 1 0.272037 0 -0.030516 -0.142956 0 3.926518 0 +C C82 1 0.25551297 0.01833700 0.50556071 1 0.414961 0 -0.06505 0.028132 0 3.883829 0 +C C83 1 0.25503337 0.05355756 0.58000955 1 -0.009129 0 -0.16689 -0.135337 0 3.975763 0 +C C84 1 0.15599410 0.10469390 0.58172702 1 -0.060448 0 -0.243151 -0.352714 0 3.974998 0 +C C85 1 0.05226234 0.66021099 0.39260033 1 0.339236 0 -0.054561 0.022697 0 3.849891 0 +C C86 1 0.14333292 0.73394855 0.43379537 1 -0.027862 0 -0.168634 -0.144235 0 3.979602 0 +C C87 1 0.21150216 0.78794382 0.38353292 1 -0.048319 0 -0.242445 -0.350701 0 3.948571 0 +C C88 1 0.97314133 0.34533301 0.59678331 1 0.341871 0 -0.055714 0.023013 0 3.852835 0 +C C89 1 0.05246097 0.40176647 0.65722296 1 -0.031174 0 -0.167609 -0.141355 0 3.998297 0 +C C90 1 0.03497777 0.35934411 0.72806919 1 -0.069927 0 -0.241888 -0.354708 0 3.950987 0 +C C91 1 0.44612274 0.02522512 0.49542242 1 0.676623 0 0.082031 0.146355 0 4.133196 0 +C C92 1 0.53453955 0.97849440 0.49094453 1 0.663259 0 0.080855 0.146951 0 4.143505 0 +C C93 1 0.52458876 0.87830098 0.49291926 1 -0.546803 0 -0.035793 -0.088838 0 4.173842 0 +C C94 1 0.45649225 0.12541165 0.49313187 1 0.079268 0 -0.036579 -0.088327 0 4.176092 0 +C C95 1 0.96017240 0.46511128 0.50738104 1 0.736175 0 0.103895 0.082937 0 4.144046 0 +N N96 1 0.46843148 0.61331298 0.02781329 1 -0.520208 0 -0.150174 -0.133607 0 3.168273 0 +N N97 1 0.53323269 0.46046225 0.96781232 1 -0.525079 0 -0.149408 -0.135086 0 3.177416 0 +N N98 1 0.46682492 0.61197941 0.95897203 1 -0.563067 0 -0.154995 -0.149232 0 3.174774 0 +N N99 1 0.53269804 0.46080432 0.03605015 1 -0.553129 0 -0.148763 -0.140383 0 3.191575 0 +N N100 1 0.77873409 0.51102310 0.53248706 1 -1.142679 0 -0.266693 -0.265716 0 3.060259 0 +N N101 1 0.21323815 0.48679468 0.45784942 1 -1.141066 0 -0.265011 -0.258178 0 3.073821 0 +N N102 1 0.77973798 0.49846283 0.14416628 1 -1.1293 0 -0.311602 -0.369185 0 2.732656 0 +N N103 1 0.21127775 0.53443860 0.84720146 1 -1.140863 0 -0.298807 -0.361041 0 2.765885 0 +O O104 1 0.59860220 0.65392267 0.50128504 1 -1.138758 0 -0.316355 -0.54651 0 2.25374 0 +O O105 1 0.68701292 0.53662409 0.87849168 1 -1.067462 0 -0.17308 -0.196654 0 2.57381 0 +O O106 1 0.63265782 0.03468343 0.48541295 1 -1.037789 0 -0.182823 -0.198421 0 2.515617 0 +O O107 1 0.34807320 0.96954864 0.50201413 1 -1.043122 0 -0.174769 -0.190618 0 2.533146 0 +O O108 1 0.98444510 0.60315165 0.43705581 1 -1.023494 0 -0.156638 -0.157567 0 2.515692 0 +O O109 1 0.99203002 0.38015637 0.52783810 1 -1.018496 0 -0.166382 -0.174754 0 2.522333 0 +O O110 1 0.38791572 0.35101699 0.47409274 1 -1.12994 0 -0.31827 -0.546995 0 2.257742 0 +O O111 1 0.41288305 0.64083604 0.49855399 1 -1.139976 0 -0.314676 -0.5469 0 2.261226 0 +O O112 1 0.57425446 0.36271529 0.51250019 1 -1.144987 0 -0.315403 -0.546866 0 2.258141 0 +O O113 1 0.59792370 0.50189082 0.40422525 1 -1.15397 0 -0.314313 -0.543933 0 2.299291 0 +O O114 1 0.39552840 0.48354779 0.59057845 1 -1.157117 0 -0.317459 -0.55027 0 2.298309 0 +O O115 1 0.41627403 0.51726240 0.38347004 1 -1.161867 0 -0.316985 -0.55277 0 2.323421 0 +O O116 1 0.58304786 0.51731642 0.61261040 1 -1.152209 0 -0.316158 -0.546884 0 2.322481 0 +O O117 1 0.32085290 0.56837628 0.12275659 1 -1.066017 0 -0.177034 -0.201666 0 2.555654 0 diff --git a/qmof_database/relaxed_structures/qmof-913d114.cif b/qmof_database/relaxed_structures/qmof-913d114.cif new file mode 100644 index 0000000000000000000000000000000000000000..7214382a4f6718a2ebff349916a932c3b1339237 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-913d114.cif @@ -0,0 +1,111 @@ +# generated using pymatgen +data_ZnH11C20N3O4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 13.97525732 +_cell_length_b 15.31282319 +_cell_length_c 17.16623779 +_cell_angle_alpha 88.66054054 +_cell_angle_beta 94.72521220 +_cell_angle_gamma 89.99321563 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH11C20N3O4 +_chemical_formula_sum 'Zn2 H22 C40 N6 O8' +_cell_volume 3660.09218291 +_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 0.60035128 0.49945818 0.50372449 1 1.28494 0 0.666667 0.817279 0 2.417715 0 +Zn Zn1 1 0.39963900 0.49801707 0.49862668 1 1.287475 0 0.667731 0.818384 0 2.428677 0 +H H2 1 0.63278705 0.54856905 0.25911677 1 0.093792 0 0.102114 0.102928 0 1.008477 0 +H H3 1 0.36794107 0.50352210 0.74226694 1 0.087199 0 0.103513 0.108165 0 0.999256 0 +H H4 1 0.25277192 0.37645990 0.55391155 1 0.139041 0 0.130515 0.106427 0 0.977146 0 +H H5 1 0.74038838 0.56383756 0.39540062 1 0.139793 0 0.13137 0.108908 0 0.980614 0 +H H6 1 0.24218632 0.62028022 0.44512905 1 0.15274 0 0.13109 0.108532 0 0.977633 0 +H H7 1 0.76472019 0.43599494 0.61092597 1 0.146905 0 0.132061 0.109968 0 0.973307 0 +H H8 1 0.06284073 0.62693367 0.44342828 1 0.097269 0 0.119002 0.125802 0 0.983485 0 +H H9 1 0.94449514 0.43291704 0.61451110 1 0.077273 0 0.116892 0.122362 0 0.987544 0 +H H10 1 0.62456453 0.56047199 0.11224443 1 0.100314 0 0.104769 0.10453 0 1.017724 0 +H H11 1 0.37267193 0.51890202 0.88839244 1 0.095216 0 0.105224 0.10582 0 1.01886 0 +H H12 1 0.68015827 0.53464232 0.90002310 1 0.113134 0 0.106643 0.109039 0 0.99585 0 +H H13 1 0.32026066 0.51719072 0.10203939 1 0.082195 0 0.107114 0.10887 0 0.994956 0 +H H14 1 0.67532391 0.51685948 0.75373552 1 0.100861 0 0.103266 0.106385 0 1.001719 0 +H H15 1 0.32942017 0.50294796 0.24952537 1 0.113662 0 0.105615 0.111444 0 0.995468 0 +H H16 1 0.62688031 0.22945805 0.42946548 1 0.094256 0 0.117094 0.128907 0 0.981401 0 +H H17 1 0.35651463 0.77354633 0.42759431 1 0.109105 0 0.113181 0.121117 0 0.99259 0 +H H18 1 0.36319468 0.21398679 0.54014670 1 0.097124 0 0.10935 0.110998 0 0.992647 0 +H H19 1 0.64068123 0.77954515 0.54191619 1 0.135473 0 0.112624 0.118599 0 0.983389 0 +H H20 1 0.36434495 0.05166788 0.53052335 1 0.097797 0 0.110498 0.114861 0 0.984153 0 +H H21 1 0.64049154 0.94266809 0.53129951 1 0.090069 0 0.110655 0.114746 0 0.984498 0 +H H22 1 0.07387195 0.37149237 0.55746407 1 0.075841 0 0.117529 0.123577 0 0.9853 0 +H H23 1 0.91903131 0.56670775 0.38879371 1 0.082681 0 0.118272 0.124374 0 0.983882 0 +C C24 1 0.49628545 0.32864409 0.49527984 1 1.566828 0 0.216307 0.59464 0 4.173434 0 +C C25 1 0.49678276 0.66946640 0.49623450 1 1.588026 0 0.214485 0.58969 0 4.181201 0 +C C26 1 0.56972061 0.19012938 0.45167167 1 -0.002559 0 -0.062599 -0.109065 0 3.902489 0 +C C27 1 0.41835965 0.81099026 0.45050982 1 -0.070672 0 -0.064467 -0.110279 0 3.91512 0 +C C28 1 0.49567343 0.23124374 0.48663953 1 0.006257 0 -0.009324 -0.020626 0 3.961204 0 +C C29 1 0.49803330 0.76714177 0.48685449 1 -0.020281 0 -0.010276 -0.020306 0 3.965746 0 +C C30 1 0.42089450 0.18095518 0.51353177 1 -0.035464 0 -0.068992 -0.065222 0 3.954317 0 +C C31 1 0.57875498 0.81497402 0.51436328 1 0.002163 0 -0.068412 -0.066043 0 3.944718 0 +C C32 1 0.42148898 0.09057615 0.50758748 1 -0.039782 0 -0.08044 -0.121431 0 3.978922 0 +C C33 1 0.57840186 0.90570088 0.50789501 1 -0.022505 0 -0.078344 -0.118613 0 3.975921 0 +C C34 1 0.49598583 0.04770519 0.47395882 1 -0.027579 0 0.010827 0.044515 0 3.968579 0 +C C35 1 0.49805293 0.95129113 0.47359506 1 0.039419 0 0.010292 0.043892 0 3.968979 0 +C C36 1 0.10791899 0.42856503 0.53266964 1 0.021764 0 -0.073878 -0.1724 0 3.937553 0 +C C37 1 0.88835291 0.53778300 0.43972547 1 -0.007163 0 -0.072856 -0.170214 0 3.935344 0 +C C38 1 0.20708449 0.43036016 0.53073268 1 0.449177 0 0.065343 0.110357 0 3.911868 0 +C C39 1 0.78926663 0.53632327 0.44248956 1 0.483651 0 0.065494 0.109584 0 3.907283 0 +C C40 1 0.20100390 0.56674431 0.46869363 1 0.485847 0 0.065216 0.109168 0 3.909128 0 +C C41 1 0.80279701 0.46355874 0.56309865 1 0.465474 0 0.063976 0.106162 0 3.914501 0 +C C42 1 0.10156505 0.56950514 0.46790598 1 -0.022546 0 -0.073395 -0.171973 0 3.936293 0 +C C43 1 0.90231935 0.46196462 0.56426033 1 -0.0011 0 -0.074716 -0.172628 0 3.942753 0 +C C44 1 0.05283485 0.49932211 0.50065730 1 -0.049302 0 0.017686 0.10652 0 3.984933 0 +C C45 1 0.94725851 0.49975344 0.50153525 1 0.018412 0 0.017514 0.106798 0 3.986608 0 +C C46 1 0.51686584 0.49972802 0.65301398 1 1.564227 0 0.214819 0.593029 0 4.170023 0 +C C47 1 0.48884903 0.51146215 0.34940635 1 1.522987 0 0.213172 0.588872 0 4.17419 0 +C C48 1 0.52132027 0.50885064 0.73988547 1 -0.071999 0 -0.01277 -0.021625 0 3.945039 0 +C C49 1 0.48189339 0.52347187 0.26236899 1 0.034185 0 -0.012867 -0.024648 0 3.947145 0 +C C50 1 0.43577531 0.51012062 0.77772677 1 -0.004168 0 -0.082381 -0.081245 0 3.980762 0 +C C51 1 0.56495110 0.54137405 0.22383306 1 -0.126564 0 -0.082548 -0.079994 0 3.983859 0 +C C52 1 0.43805274 0.51905562 0.85797079 1 0.013355 0 -0.084797 -0.141654 0 3.956746 0 +C C53 1 0.56068638 0.54817241 0.14303685 1 0.058584 0 -0.083323 -0.138938 0 3.954847 0 +C C54 1 0.52698645 0.52804518 0.90190965 1 0.271745 0 0.08708 0.172301 0 4.046909 0 +C C55 1 0.47194636 0.53746688 0.09922196 1 0.339884 0 0.088482 0.173263 0 4.044551 0 +C C56 1 0.61251592 0.52757973 0.86431631 1 -0.002002 0 -0.08129 -0.14309 0 3.965314 0 +C C57 1 0.38807218 0.52373244 0.13757252 1 -0.022363 0 -0.079774 -0.13963 0 3.957339 0 +C C58 1 0.60969099 0.51762679 0.78381692 1 -0.07515 0 -0.084701 -0.088176 0 3.987151 0 +C C59 1 0.39317357 0.51595499 0.21870476 1 -0.053107 0 -0.08215 -0.084069 0 3.975237 0 +C C60 1 0.57001900 0.09900339 0.44457485 1 0.107286 0 0.008518 0.017695 0 4.053361 0 +C C61 1 0.41788646 0.90240252 0.44321705 1 0.077975 0 0.007121 0.015901 0 4.056609 0 +C C62 1 0.64486200 0.05919597 0.40579911 1 0.811977 0 0.17084 0.229585 0 4.04841 0 +C C63 1 0.33597783 0.94448833 0.40340048 1 0.854084 0 0.169349 0.226987 0 4.055693 0 +N N64 1 0.53820946 0.53471849 0.98404380 1 -0.477302 0 -0.149954 -0.138253 0 3.285396 0 +N N65 1 0.46013699 0.53633545 0.01677814 1 -0.504917 0 -0.15115 -0.14109 0 3.283831 0 +N N66 1 0.25272567 0.49831999 0.49940541 1 -1.236092 0 -0.314088 -0.19171 0 3.508351 0 +N N67 1 0.74737482 0.49991064 0.50314913 1 -1.243162 0 -0.313544 -0.191352 0 3.508753 0 +N N68 1 0.70649315 0.02799680 0.37359142 1 -1.115387 0 -0.326611 -0.372088 0 2.672379 0 +N N69 1 0.26800485 0.97663893 0.37025181 1 -1.126969 0 -0.326779 -0.371041 0 2.677572 0 +O O70 1 0.57465399 0.36796062 0.48518894 1 -1.163253 0 -0.316983 -0.546983 0 2.306022 0 +O O71 1 0.41608193 0.63197219 0.48164010 1 -1.166901 0 -0.316237 -0.55228 0 2.324751 0 +O O72 1 0.41824103 0.36392866 0.51199581 1 -1.16933 0 -0.317111 -0.553126 0 2.31717 0 +O O73 1 0.57614828 0.63225903 0.51795367 1 -1.164147 0 -0.317018 -0.545492 0 2.304707 0 +O O74 1 0.59474069 0.48248593 0.62243448 1 -1.166819 0 -0.321492 -0.555575 0 2.316884 0 +O O75 1 0.41294568 0.48877002 0.38088860 1 -1.153389 0 -0.318314 -0.544651 0 2.31812 0 +O O76 1 0.43486060 0.51083944 0.61586645 1 -1.166289 0 -0.318109 -0.550182 0 2.337194 0 +O O77 1 0.57079443 0.52446616 0.38586515 1 -1.169199 0 -0.317626 -0.555291 0 2.342668 0 diff --git a/qmof_database/relaxed_structures/qmof-94a3110.cif b/qmof_database/relaxed_structures/qmof-94a3110.cif new file mode 100644 index 0000000000000000000000000000000000000000..33fe409efeb459c2fc8ec8612b7c29832d7ab319 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-94a3110.cif @@ -0,0 +1,111 @@ +# generated using pymatgen +data_Co2H12C16O9 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.86324490 +_cell_length_b 10.37516362 +_cell_length_c 14.11905303 +_cell_angle_alpha 96.77509685 +_cell_angle_beta 97.87009873 +_cell_angle_gamma 99.93146685 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Co2H12C16O9 +_chemical_formula_sum 'Co4 H24 C32 O18' +_cell_volume 829.18243667 +_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 0.62579627 0.30035066 0.44044984 1 1.260294 2.558324 0.644831 0.986168 2.742868 2.473175 2.528 +Co Co1 1 0.38182293 0.48420297 0.38780176 1 1.281502 2.619917 0.621339 1.00451 2.835793 2.449512 2.606 +Co Co2 1 0.61804618 0.51587834 0.61218215 1 1.281679 2.619697 0.621064 1.003652 2.835619 2.449248 2.605 +Co Co3 1 0.37414142 0.69970900 0.55951713 1 1.260577 2.558184 0.644849 0.986221 2.74288 2.473794 2.527 +H H4 1 0.27756665 0.09053714 0.28027591 1 0.085635 0.000419 0.105859 0.118061 0.00021 1.048733 0.0 +H H5 1 0.15704943 0.44836980 0.53190774 1 0.637274 0.003608 0.30634 0.417715 0.003043 0.892505 0.005 +H H6 1 0.92574387 0.42681328 0.31151904 1 0.643144 0.000416 0.300369 0.386994 5.4e-05 0.951983 0.001 +H H7 1 0.27792866 0.33014191 0.05837740 1 0.095142 0.000252 0.105736 0.111417 9.4e-05 0.999281 0.0 +H H8 1 0.07417330 0.57328516 0.68846568 1 0.643164 0.000413 0.30031 0.386757 4.9e-05 0.952364 0.001 +H H9 1 0.72213014 0.66988850 0.94159664 1 0.09499 0.000252 0.105731 0.111378 9.4e-05 0.999163 0.0 +H H10 1 0.88229141 0.19122245 0.18599476 1 0.100143 0.000172 0.101139 0.108006 -4.2e-05 1.026855 0.0 +H H11 1 0.93139226 0.08890949 0.02346558 1 0.05739 0.000117 0.097831 0.093898 4.6e-05 1.031411 0.0 +H H12 1 0.82904846 0.70704149 0.25640356 1 0.129759 0.000621 0.113466 0.132729 0.000345 1.00241 0.0 +H H13 1 0.08150624 0.51416262 0.25174515 1 0.612368 -0.00032 0.33161 0.415277 -0.000477 0.851646 0.0 +H H14 1 0.50675483 0.94149805 0.19906790 1 0.083337 3.5e-05 0.101451 0.076148 -3.1e-05 1.005897 0.0 +H H15 1 0.72250124 0.90943031 0.71976300 1 0.085722 0.000418 0.105826 0.11787 0.000209 1.048735 0.0 +H H16 1 0.67906189 0.77733854 0.10435027 1 0.118628 0.000129 0.101294 0.105504 5.6e-05 1.036213 0.0 +H H17 1 0.11777315 0.80882068 0.81401915 1 0.100448 0.000172 0.101081 0.107905 -4.2e-05 1.026823 0.0 +H H18 1 0.71583139 0.98660579 0.86265032 1 0.044312 -2.9e-05 0.099531 0.064765 -6.9e-05 1.016531 0.0 +H H19 1 0.72732010 0.03402185 0.45321935 1 0.139839 0.001132 0.108786 0.122525 0.000672 1.030699 0.0 +H H20 1 0.32098363 0.22261367 0.89564265 1 0.118406 0.000129 0.101292 0.10543 5.6e-05 1.036251 0.0 +H H21 1 0.06861980 0.91107796 0.97657095 1 0.058144 0.000116 0.097822 0.093893 4.6e-05 1.0315 0.0 +H H22 1 0.84286477 0.55176794 0.46810069 1 0.637135 0.003607 0.306339 0.417783 0.003041 0.892103 0.005 +H H23 1 0.49329166 0.05845538 0.80095070 1 0.083493 3.5e-05 0.101505 0.076337 -3e-05 1.005779 0.0 +H H24 1 0.17100050 0.29289178 0.74362019 1 0.129652 0.000619 0.113538 0.132819 0.000345 1.002388 0.0 +H H25 1 0.27277840 0.96595509 0.54678463 1 0.139153 0.00114 0.10876 0.122541 0.000674 1.030959 0.0 +H H26 1 0.91844127 0.48589607 0.74821516 1 0.612893 -0.000322 0.3313 0.414513 -0.000478 0.852226 0.0 +H H27 1 0.28418544 0.01330702 0.13737455 1 0.044227 -2.9e-05 0.099689 0.064926 -6.9e-05 1.016494 0.0 +C C28 1 0.13011332 0.02516403 0.29898789 1 -0.06187 0.000219 -0.097978 -0.219983 -0.000354 3.931966 0.0 +C C29 1 0.76218599 0.19935488 0.12189356 1 -0.062924 -8.4e-05 -0.08694 -0.088836 -0.000501 3.974549 0.0 +C C30 1 0.81951089 0.99579136 0.39744738 1 -0.056657 0.005839 -0.083355 -0.136875 0.003382 3.932003 0.004 +C C31 1 0.08094814 0.21786971 0.41141956 1 1.549936 0.015901 0.229576 0.618447 0.011504 4.078489 0.015 +C C32 1 0.45037045 0.67410602 0.76938361 1 1.537791 -0.002237 0.215198 0.577409 -0.003855 4.168242 -0.004 +C C33 1 0.12255653 0.18844422 0.71395037 1 0.002301 0.00376 -0.08201 -0.182596 0.002011 3.906839 0.002 +C C34 1 0.18058446 0.00416833 0.60256741 1 -0.057785 0.00587 -0.083338 -0.137201 0.003399 3.932664 0.004 +C C35 1 0.21223050 0.85828608 0.96899201 1 -0.067396 0.000626 -0.088608 -0.129891 0.000266 3.982177 0.0 +C C36 1 0.54964839 0.32597034 0.23061354 1 1.537567 -0.00224 0.215105 0.577389 -0.003847 4.168483 -0.004 +C C37 1 0.42040719 0.27687012 0.04998176 1 -0.052901 -0.000439 -0.081831 -0.085086 -0.000847 3.968138 0.0 +C C38 1 0.78775396 0.14168407 0.03103771 1 -0.067498 0.000625 -0.088854 -0.130105 0.000266 3.982374 0.0 +C C39 1 0.00674298 0.07637554 0.36871395 1 -0.011331 0.005443 -0.017379 -0.021499 0.002681 4.00194 0.004 +C C40 1 0.65804877 0.08038813 0.85278185 1 0.393808 -2.9e-05 -0.062988 -0.018928 -0.000103 3.895346 0.0 +C C41 1 0.23783030 0.80066596 0.87812537 1 -0.064446 -8.4e-05 -0.087001 -0.088931 -0.000502 3.974752 0.0 +C C42 1 0.42771657 0.23112378 0.61015992 1 1.546754 -0.004612 0.220612 0.595405 -0.007354 4.147443 -0.003 +C C43 1 0.62904879 0.14871051 0.94892203 1 -0.002901 -0.001172 -0.007671 0.096523 -0.001363 3.965149 -0.001 +C C44 1 0.57961699 0.72312847 0.95000840 1 -0.053302 -0.000439 -0.081557 -0.084606 -0.000848 3.967565 0.0 +C C45 1 0.91902733 0.78211516 0.58855593 1 1.55083 0.015934 0.22962 0.618658 0.01153 4.078559 0.015 +C C46 1 0.86998288 0.97476238 0.70103770 1 -0.061072 0.000235 -0.098103 -0.219935 -0.000341 3.932231 0.0 +C C47 1 0.37093960 0.85120887 0.05109985 1 -0.003356 -0.001173 -0.007724 0.096597 -0.001364 3.965305 -0.001 +C C48 1 0.44557900 0.21703676 0.95915195 1 -0.045628 0.000778 -0.085971 -0.126837 0.000329 3.948131 0.001 +C C49 1 0.99338046 0.92357643 0.63130936 1 -0.012185 0.005428 -0.017335 -0.02133 0.002674 4.002039 0.004 +C C50 1 0.42277341 0.73284422 0.86794529 1 -0.045264 0.008883 -0.023587 -0.053131 0.004759 3.993137 0.007 +C C51 1 0.24303578 0.13741735 0.64401080 1 0.006274 0.009704 -0.015275 -0.010717 0.004969 3.97799 0.008 +C C52 1 0.57224471 0.76888985 0.38983051 1 1.546145 -0.004625 0.2207 0.595658 -0.00737 4.147478 -0.003 +C C53 1 0.57723823 0.26719614 0.13205768 1 -0.046921 0.00889 -0.023333 -0.05293 0.004761 3.992883 0.007 +C C54 1 0.93740361 0.10690474 0.74362362 1 0.469851 0.000662 0.083435 0.255262 0.000108 4.074388 0.0 +C C55 1 0.06263913 0.89302188 0.25639203 1 0.46951 0.000665 0.083255 0.255067 0.00011 4.073948 0.0 +C C56 1 0.87742688 0.81150282 0.28605070 1 0.001052 0.003732 -0.08203 -0.182629 0.001997 3.906774 0.002 +C C57 1 0.34197737 0.91952657 0.14724159 1 0.393656 -2.9e-05 -0.062972 -0.018883 -0.000103 3.895473 0.0 +C C58 1 0.55442376 0.78290689 0.04085124 1 -0.045396 0.000778 -0.086247 -0.127416 0.000329 3.948489 0.001 +C C59 1 0.75697053 0.86255730 0.35598869 1 0.005767 0.009713 -0.015231 -0.010939 0.004974 3.978405 0.008 +O O60 1 0.48514641 0.34744186 0.65660878 1 -1.149231 0.074899 -0.309737 -0.545402 0.03927 2.397594 0.065 +O O61 1 0.68655727 0.29554216 0.30172311 1 -1.178951 0.064986 -0.324046 -0.607709 0.03351 2.434918 0.056 +O O62 1 0.59478845 0.59889291 0.75869697 1 -1.126671 0.062173 -0.291987 -0.522199 0.031961 2.299043 0.055 +O O63 1 0.69997342 0.49173547 0.47631565 1 -1.178284 0.252507 -0.562357 -0.907363 0.132859 2.486826 0.228 +O O64 1 0.50972688 0.19032893 0.53499776 1 -1.150084 0.07743 -0.312376 -0.557286 0.040049 2.391856 0.064 +O O65 1 0.49018415 0.80967975 0.46498662 1 -1.149654 0.077512 -0.312495 -0.557433 0.040087 2.392021 0.064 +O O66 1 0.16384266 0.83487319 0.18506202 1 -1.05469 0.000393 -0.182995 -0.204701 0.000129 2.499468 0.0 +O O67 1 0.29987227 0.50837155 0.52362217 1 -1.178619 0.252503 -0.562388 -0.907365 0.132858 2.487899 0.228 +O O68 1 0.03519006 0.72653395 0.53192160 1 -1.172314 0.072843 -0.296074 -0.532152 0.036375 2.362071 0.059 +O O69 1 0.96459465 0.27340201 0.46799465 1 -1.171322 0.072862 -0.296048 -0.532153 0.036401 2.362225 0.059 +O O70 1 0.51480306 0.65259014 0.34337511 1 -1.148919 0.075004 -0.309644 -0.545313 0.039319 2.398028 0.065 +O O71 1 0.31351772 0.70456331 0.69827014 1 -1.178941 0.064942 -0.323991 -0.607682 0.033483 2.434613 0.056 +O O72 1 0.73166710 0.71814507 0.61325014 1 -1.173408 0.112823 -0.321529 -0.615052 0.059696 2.599564 0.097 +O O73 1 0.95215453 0.49226838 0.68301170 1 -1.202844 0.053976 -0.5532 -0.71896 0.02798 2.111137 0.045 +O O74 1 0.04787963 0.50775675 0.31695267 1 -1.202464 0.054016 -0.55361 -0.720108 0.027997 2.111303 0.045 +O O75 1 0.26828049 0.28190727 0.38675628 1 -1.173253 0.112826 -0.321582 -0.614981 0.059692 2.599154 0.097 +O O76 1 0.83623817 0.16504401 0.81498021 1 -1.055221 0.000393 -0.182892 -0.204764 0.000129 2.498754 0.0 +O O77 1 0.40520136 0.40116163 0.24131196 1 -1.125988 0.062166 -0.291922 -0.522247 0.03196 2.299167 0.055 diff --git a/qmof_database/relaxed_structures/qmof-98d2d65.cif b/qmof_database/relaxed_structures/qmof-98d2d65.cif new file mode 100644 index 0000000000000000000000000000000000000000..1184af707e84d0015e4bb1f5df9a0ee2eef12fe8 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-98d2d65.cif @@ -0,0 +1,90 @@ +# generated using pymatgen +data_CdH12C12(IN)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.46018373 +_cell_length_b 8.84124499 +_cell_length_c 19.24667380 +_cell_angle_alpha 98.68478480 +_cell_angle_beta 89.85689198 +_cell_angle_gamma 104.75835335 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH12C12(IN)2 +_chemical_formula_sum 'Cd2 H24 C24 I4 N4' +_cell_volume 724.99709163 +_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 0.79266502 0.99960598 0.75014100 1 0 0.500356 0.600032 0 2.466755 0 +Cd Cd1 1 0.20733957 0.00039273 0.24985941 1 0 0.500349 0.599995 0 2.466782 0 +H H2 1 0.17784460 0.10985564 0.86883495 1 0 0.279314 0.276734 0 0.98479 0 +H H3 1 0.06853294 0.89083131 0.63108158 1 0 0.279376 0.276751 0 0.984201 0 +H H4 1 0.82215326 0.89014307 0.13116598 1 0 0.279301 0.276763 0 0.984732 0 +H H5 1 0.93146269 0.10916741 0.36891831 1 0 0.279382 0.27669 0 0.984202 0 +H H6 1 0.25175285 0.24867892 0.81766742 1 0 0.281497 0.281124 0 0.977678 0 +H H7 1 0.00374672 0.75117107 0.68176411 1 0 0.282195 0.281046 0 0.976411 0 +H H8 1 0.74824830 0.75131741 0.18233385 1 0 0.281471 0.281086 0 0.977703 0 +H H9 1 0.99624997 0.24882529 0.31823509 1 0 0.282212 0.28104 0 0.976397 0 +H H10 1 0.79894379 0.10269398 0.96115510 1 0 0.097627 0.111493 0 0.999999 0 +H H11 1 0.69986720 0.89718290 0.53875824 1 0 0.097808 0.111918 0 0.999472 0 +H H12 1 0.20105303 0.89730710 0.03884548 1 0 0.097622 0.111497 0 0.999996 0 +H H13 1 0.30013021 0.10281937 0.46124242 1 0 0.097797 0.111908 0 0.999506 0 +H H14 1 0.51677396 0.25954239 0.03794814 1 0 0.085655 0.089982 0 1.06036 0 +H H15 1 0.26093579 0.74043900 0.46204233 1 0 0.085555 0.089937 0 1.060331 0 +H H16 1 0.48322794 0.74045988 0.96205200 1 0 0.085631 0.089962 0 1.060365 0 +H H17 1 0.73906116 0.25956681 0.53795859 1 0 0.085556 0.089902 0 1.060283 0 +H H18 1 0.69611710 0.61239010 0.89938649 1 0 0.08569 0.091768 0 1.052711 0 +H H19 1 0.08052559 0.38760906 0.60063311 1 0 0.08599 0.092014 0 1.052249 0 +H H20 1 0.30390168 0.38761454 0.10061433 1 0 0.085687 0.091779 0 1.052725 0 +H H21 1 0.91947006 0.61238968 0.39936470 1 0 0.08597 0.09201 0 1.052245 0 +H H22 1 0.97882669 0.45536840 0.82356497 1 0 0.088494 0.108563 0 1.026393 0 +H H23 1 0.51989710 0.54473332 0.67646475 1 0 0.08879 0.108938 0 1.025671 0 +H H24 1 0.02117790 0.54463032 0.17643544 1 0 0.088486 0.108523 0 1.026417 0 +H H25 1 0.48009676 0.45526186 0.32353385 1 0 0.088789 0.108935 0 1.025723 0 +C C26 1 0.91057270 0.26880839 0.88733969 1 0 0.071187 0.261814 0 4.04444 0 +C C27 1 0.64210616 0.73109127 0.61260797 1 0 0.070735 0.260164 0 4.045312 0 +C C28 1 0.08942966 0.73119033 0.11266020 1 0 0.071169 0.261738 0 4.044581 0 +C C29 1 0.35788723 0.26890745 0.38739141 1 0 0.070693 0.260207 0 4.045216 0 +C C30 1 0.77352052 0.21415791 0.94734010 1 0 -0.108771 -0.196557 0 4.00543 0 +C C31 1 0.56155480 0.78570124 0.55258676 1 0 -0.108862 -0.196509 0 4.004297 0 +C C32 1 0.22647736 0.78584082 0.05265927 1 0 -0.108801 -0.196622 0 4.005489 0 +C C33 1 0.43843588 0.21430102 0.44741338 1 0 -0.108882 -0.196576 0 4.004397 0 +C C34 1 0.61243733 0.30434108 0.99071485 1 0 -0.093328 -0.106517 0 3.978914 0 +C C35 1 0.31022135 0.69554010 0.50923904 1 0 -0.093252 -0.10696 0 3.979031 0 +C C36 1 0.38756457 0.69566119 0.00928529 1 0 -0.093302 -0.106469 0 3.978879 0 +C C37 1 0.68976874 0.30446099 0.49076103 1 0 -0.09318 -0.106861 0 3.979049 0 +C C38 1 0.58099956 0.45108559 0.97611358 1 0 -0.01278 0.058358 0 3.970396 0 +C C39 1 0.13005267 0.54888854 0.52386155 1 0 -0.013264 0.057619 0 3.970024 0 +C C40 1 0.41900683 0.54891670 0.02388604 1 0 -0.012739 0.058453 0 3.970304 0 +C C41 1 0.86993909 0.45111138 0.47613635 1 0 -0.013328 0.057663 0 3.96995 0 +C C42 1 0.71327283 0.50072922 0.91420358 1 0 -0.092619 -0.102123 0 3.965572 0 +C C43 1 0.21092962 0.49919907 0.58575321 1 0 -0.091335 -0.100264 0 3.963595 0 +C C44 1 0.28673744 0.49927187 0.08579700 1 0 -0.09261 -0.102193 0 3.965629 0 +C C45 1 0.78906722 0.50080204 0.41424477 1 0 -0.091285 -0.100262 0 3.963608 0 +C C46 1 0.87382222 0.41138821 0.87031248 1 0 -0.109366 -0.190445 0 3.990707 0 +C C47 1 0.46073585 0.58857544 0.62966670 1 0 -0.110006 -0.191918 0 3.990938 0 +C C48 1 0.12618521 0.58861169 0.12968801 1 0 -0.109363 -0.190323 0 3.990839 0 +C C49 1 0.53926487 0.41142448 0.37033224 1 0 -0.110043 -0.192032 0 3.991041 0 +I I50 1 0.50443622 0.18812065 0.68110749 1 0 -0.214548 -0.421707 0 1.398645 0 +I I51 1 0.31491288 0.81206499 0.81975800 1 0 -0.214344 -0.421063 0 1.400913 0 +I I52 1 0.49556448 0.81187925 0.31889300 1 0 -0.214551 -0.421719 0 1.398673 0 +I I53 1 0.68508559 0.18793491 0.18024198 1 0 -0.214336 -0.421053 0 1.400907 0 +N N54 1 0.07911250 0.17909979 0.84279227 1 0 -0.609417 -0.562767 0 3.447049 0 +N N55 1 0.90042746 0.82085688 0.65710112 1 0 -0.608362 -0.561447 0 3.443836 0 +N N56 1 0.92088985 0.82089892 0.15720866 1 0 -0.609365 -0.562731 0 3.446935 0 +N N57 1 0.09956534 0.17914065 0.34289868 1 0 -0.608345 -0.561284 0 3.443858 0 diff --git a/qmof_database/relaxed_structures/qmof-999122e.cif b/qmof_database/relaxed_structures/qmof-999122e.cif new file mode 100644 index 0000000000000000000000000000000000000000..b168e09dd3acb96ff1f20392419235cd53321dc1 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-999122e.cif @@ -0,0 +1,305 @@ +# generated using pymatgen +data_ZnH9C17N3O4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 18.12710141 +_cell_length_b 23.32168061 +_cell_length_c 23.32169258 +_cell_angle_alpha 63.12081867 +_cell_angle_beta 67.11081832 +_cell_angle_gamma 67.11087907 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH9C17N3O4 +_chemical_formula_sum 'Zn8 H72 C136 N24 O32' +_cell_volume 7824.52725425 +_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 0.44966164 0.36093948 0.71641973 1 1.283402 0 0.664953 0.812966 0 2.411086 0 +Zn Zn1 1 0.02715762 0.13901875 0.78358136 1 1.284708 0 0.665156 0.813525 0 2.409815 0 +Zn Zn2 1 0.55033503 0.28358285 0.63906042 1 1.282201 0 0.664984 0.813034 0 2.411049 0 +Zn Zn3 1 0.97284821 0.21641408 0.86097960 1 1.283559 0 0.665198 0.81367 0 2.409776 0 +Zn Zn4 1 0.55033548 0.63906109 0.28358472 1 1.282206 0 0.664984 0.813049 0 2.411093 0 +Zn Zn5 1 0.97284672 0.86097981 0.21641538 1 1.283602 0 0.665205 0.813709 0 2.409697 0 +Zn Zn6 1 0.44966253 0.71641822 0.36094196 1 1.283365 0 0.66495 0.813018 0 2.411021 0 +Zn Zn7 1 0.02715618 0.78358249 0.13901760 1 1.284752 0 0.66519 0.813613 0 2.409804 0 +H H8 1 0.39473528 0.01413181 0.84397864 1 0.061459 0 0.098187 0.098141 0 1.00226 0 +H H9 1 0.75278570 0.48587990 0.65598866 1 0.029065 0 0.098386 0.097859 0 1.002637 0 +H H10 1 0.60526828 0.15601802 0.98587015 1 0.061485 0 0.098172 0.098117 0 1.002263 0 +H H11 1 0.24721354 0.34401543 0.51411901 1 0.028958 0 0.098381 0.097869 0 1.002798 0 +H H12 1 0.60526571 0.98586975 0.15601991 1 0.06143 0 0.098162 0.098103 0 1.002248 0 +H H13 1 0.24721306 0.51412117 0.34401635 1 0.029053 0 0.098338 0.097829 0 1.002766 0 +H H14 1 0.39473459 0.84397955 0.01413135 1 0.061465 0 0.098186 0.098129 0 1.002221 0 +H H15 1 0.75278637 0.65598763 0.48588090 1 0.029017 0 0.098369 0.097836 0 1.00265 0 +H H16 1 0.34505116 0.97111815 0.97111895 1 0.071263 0 0.100642 0.10312 0 1.014933 0 +H H17 1 0.78721932 0.52890503 0.52890602 1 0.047807 0 0.100529 0.102915 0 1.015086 0 +H H18 1 0.65495250 0.02888441 0.02888390 1 0.071115 0 0.100575 0.103087 0 1.015018 0 +H H19 1 0.21277792 0.47109704 0.47109729 1 0.047523 0 0.100535 0.102941 0 1.015139 0 +H H20 1 0.18159901 0.16365459 0.90075787 1 0.073269 0 0.09926 0.102839 0 1.019547 0 +H H21 1 0.74584911 0.33630693 0.59942405 1 0.06126 0 0.0983 0.101593 0 1.018819 0 +H H22 1 0.81840052 0.09924363 0.83634132 1 0.073314 0 0.099252 0.102857 0 1.019492 0 +H H23 1 0.25414684 0.40057703 0.66369497 1 0.061162 0 0.098302 0.101602 0 1.01882 0 +H H24 1 0.81840071 0.83634349 0.09924264 1 0.073273 0 0.09926 0.102841 0 1.019547 0 +H H25 1 0.25414449 0.66369712 0.40057818 1 0.061121 0 0.098305 0.10156 0 1.018849 0 +H H26 1 0.18159959 0.90075693 0.16365537 1 0.073282 0 0.099268 0.102836 0 1.019565 0 +H H27 1 0.74584827 0.59942603 0.33630639 1 0.060903 0 0.098308 0.101615 0 1.018853 0 +H H28 1 0.04838997 0.00271742 0.00271896 1 0.037388 0 0.102271 0.107234 0 1.02975 0 +H H29 1 0.55378598 0.49732252 0.49732183 1 0.04096 0 0.102591 0.106866 0 1.028129 0 +H H30 1 0.95161877 0.99727117 0.99727154 1 0.037639 0 0.102334 0.107187 0 1.029772 0 +H H31 1 0.44621369 0.50267755 0.50268036 1 0.040041 0 0.102592 0.106881 0 1.028098 0 +H H32 1 0.25702568 0.25059824 0.82318648 1 0.10658 0 0.101651 0.102688 0 1.011155 0 +H H33 1 0.83074307 0.24939075 0.67691529 1 0.07154 0 0.101936 0.10343 0 1.010636 0 +H H34 1 0.74296862 0.17681753 0.74940103 1 0.106513 0 0.101616 0.102647 0 1.011216 0 +H H35 1 0.16925441 0.32308353 0.75060883 1 0.071557 0 0.101959 0.103452 0 1.010709 0 +H H36 1 0.74297100 0.74940183 0.17681619 1 0.106622 0 0.10164 0.102697 0 1.011196 0 +H H37 1 0.16925296 0.75061131 0.32308410 1 0.071444 0 0.101972 0.10351 0 1.010707 0 +H H38 1 0.25702781 0.82318701 0.25059796 1 0.106602 0 0.101648 0.102707 0 1.011147 0 +H H39 1 0.83073999 0.67691803 0.24939127 1 0.071559 0 0.101957 0.103469 0 1.010685 0 +H H40 1 0.46839840 0.10237348 0.76475853 1 0.06963 0 0.098666 0.098586 0 1.011761 0 +H H41 1 0.83558415 0.39766313 0.73513182 1 0.063274 0 0.099457 0.099671 0 1.012351 0 +H H42 1 0.53160043 0.23523938 0.89763221 1 0.069497 0 0.098636 0.098544 0 1.011776 0 +H H43 1 0.16441700 0.26487059 0.60233384 1 0.063473 0 0.099465 0.099618 0 1.012386 0 +H H44 1 0.53160211 0.89762958 0.23524120 1 0.069496 0 0.098665 0.09856 0 1.011789 0 +H H45 1 0.16441736 0.60233495 0.26487114 1 0.063626 0 0.099459 0.09959 0 1.012354 0 +H H46 1 0.46840016 0.76475970 0.10237229 1 0.069571 0 0.098654 0.098564 0 1.01175 0 +H H47 1 0.83558290 0.73513246 0.39766393 1 0.063263 0 0.099491 0.099677 0 1.012381 0 +H H48 1 0.43176440 0.35990595 0.84675243 1 0.16285 0 0.131325 0.111117 0 0.988621 0 +H H49 1 0.13828932 0.14013486 0.65321664 1 0.15758 0 0.13122 0.111339 0 0.988938 0 +H H50 1 0.56823363 0.15324773 0.64009460 1 0.162822 0 0.13135 0.111115 0 0.988529 0 +H H51 1 0.86171101 0.34678147 0.85986571 1 0.157499 0 0.13121 0.111314 0 0.988939 0 +H H52 1 0.56823088 0.64009661 0.15324825 1 0.162757 0 0.131351 0.111114 0 0.988489 0 +H H53 1 0.86171107 0.85986670 0.34678294 1 0.157615 0 0.131188 0.111257 0 0.988979 0 +H H54 1 0.43176468 0.84675283 0.35990435 1 0.162819 0 0.131365 0.111143 0 0.98855 0 +H H55 1 0.13829023 0.65321561 0.14013436 1 0.157592 0 0.131196 0.111292 0 0.98897 0 +H H56 1 0.30721721 0.48431489 0.70087232 1 0.141653 0 0.131029 0.111442 0 0.979806 0 +H H57 1 0.99235575 0.01565821 0.79915700 1 0.164546 0 0.130905 0.111499 0 0.979664 0 +H H58 1 0.69278042 0.29912844 0.51568707 1 0.141637 0 0.131011 0.111406 0 0.979865 0 +H H59 1 0.00764547 0.20084271 0.98434322 1 0.164865 0 0.130888 0.111435 0 0.979707 0 +H H60 1 0.69278090 0.51568816 0.29912599 1 0.141694 0 0.131026 0.111455 0 0.979859 0 +H H61 1 0.00764643 0.98434335 0.20084246 1 0.164829 0 0.130922 0.111474 0 0.979643 0 +H H62 1 0.30721953 0.70087262 0.48431502 1 0.141683 0 0.131011 0.111384 0 0.97986 0 +H H63 1 0.99235573 0.79915636 0.01565853 1 0.164568 0 0.130883 0.11144 0 0.979739 0 +H H64 1 0.33580216 0.42260661 0.92422222 1 0.111241 0 0.118675 0.12387 0 0.997389 0 +H H65 1 0.18253743 0.07747906 0.57572600 1 0.116908 0 0.118386 0.12371 0 0.996997 0 +H H66 1 0.66419710 0.07577844 0.57739437 1 0.111262 0 0.118712 0.12393 0 0.997332 0 +H H67 1 0.81746095 0.42427302 0.92252052 1 0.1428 0 0.118388 0.123747 0 0.996988 0 +H H68 1 0.66419307 0.57739794 0.07577714 1 0.111203 0 0.118683 0.123875 0 0.997348 0 +H H69 1 0.81746311 0.92252200 0.42427333 1 0.116938 0 0.118388 0.123694 0 0.99702 0 +H H70 1 0.33580329 0.92422312 0.42260436 1 0.111201 0 0.11868 0.123866 0 0.997407 0 +H H71 1 0.18253980 0.57572555 0.07747774 1 0.116873 0 0.118387 0.123714 0 0.996944 0 +H H72 1 0.20535041 0.55298024 0.77160908 1 0.115758 0 0.119024 0.124834 0 0.992326 0 +H H73 1 0.02996452 0.94702260 0.72839066 1 0.134489 0 0.119014 0.126022 0 0.992052 0 +H H74 1 0.79464942 0.22839206 0.44702225 1 0.115791 0 0.119018 0.124803 0 0.992378 0 +H H75 1 0.97003547 0.27161121 0.05297697 1 0.134535 0 0.118998 0.126019 0 0.99199 0 +H H76 1 0.79464842 0.44702430 0.22838876 1 0.115723 0 0.119049 0.12486 0 0.992303 0 +H H77 1 0.97003695 0.05297747 0.27161013 1 0.134459 0 0.119025 0.126018 0 0.992013 0 +H H78 1 0.20535141 0.77161000 0.55297912 1 0.115814 0 0.119025 0.12483 0 0.992417 0 +H H79 1 0.02996449 0.72838985 0.94702297 1 0.134529 0 0.119024 0.126016 0 0.991997 0 +C C80 1 0.36741441 0.18202402 0.78918591 1 -0.003631 0 -0.0211 -0.042605 0 3.971167 0 +C C81 1 0.83867048 0.31798042 0.71078828 1 -0.003449 0 -0.021373 -0.042221 0 3.972993 0 +C C82 1 0.63258065 0.21081511 0.81797817 1 -0.003798 0 -0.021105 -0.042458 0 3.97106 0 +C C83 1 0.16133232 0.28921118 0.68201342 1 -0.004457 0 -0.021407 -0.042386 0 3.973067 0 +C C84 1 0.63258211 0.81797655 0.21081572 1 -0.003819 0 -0.021055 -0.042484 0 3.971262 0 +C C85 1 0.16133048 0.68201567 0.28921319 1 -0.004482 0 -0.02145 -0.042425 0 3.973052 0 +C C86 1 0.36741762 0.78918744 0.18202288 1 -0.003713 0 -0.021053 -0.042442 0 3.970995 0 +C C87 1 0.83866535 0.71079137 0.31798182 1 -0.003489 0 -0.021389 -0.042351 0 3.973066 0 +C C88 1 0.24013294 0.03105264 0.93004091 1 0.03704 0 -0.005313 0.046572 0 3.991877 0 +C C89 1 0.70118400 0.46895638 0.56997191 1 0.045975 0 -0.006421 0.04442 0 3.98967 0 +C C90 1 0.75987247 0.06995584 0.96894435 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-0.560067 0 2.335087 0 +O O260 1 0.95389661 0.86359009 0.08286884 1 -1.177088 0 -0.31855 -0.560573 0 2.336107 0 +O O261 1 0.40012907 0.63646609 0.41718798 1 -1.164657 0 -0.318736 -0.560191 0 2.334646 0 +O O262 1 0.04611307 0.91711723 0.13640200 1 -1.1766 0 -0.318324 -0.560378 0 2.33641 0 +O O263 1 0.59986385 0.58282395 0.36353712 1 -1.164523 0 -0.318721 -0.560067 0 2.335101 0 +O O264 1 0.38187544 0.29175327 0.74912145 1 -1.16408 0 -0.320026 -0.555266 0 2.30244 0 +O O265 1 0.92286937 0.20826248 0.75084448 1 -1.166466 0 -0.319368 -0.554682 0 2.302366 0 +O O266 1 0.61812258 0.25088001 0.70824787 1 -1.164038 0 -0.320005 -0.555197 0 2.302286 0 +O O267 1 0.07713148 0.24915038 0.79173439 1 -1.166915 0 -0.319395 -0.554854 0 2.302486 0 +O O268 1 0.61812619 0.70824630 0.25088037 1 -1.164053 0 -0.320028 -0.55534 0 2.302237 0 +O O269 1 0.07713181 0.79173658 0.24915171 1 -1.167004 0 -0.319405 -0.554781 0 2.302446 0 +O O270 1 0.38187678 0.74912106 0.29175439 1 -1.164107 0 -0.319992 -0.555279 0 2.302389 0 +O O271 1 0.92286656 0.75084918 0.20826295 1 -1.166982 0 -0.31938 -0.554786 0 2.302396 0 diff --git a/qmof_database/relaxed_structures/qmof-9cf4c4a.cif b/qmof_database/relaxed_structures/qmof-9cf4c4a.cif new file mode 100644 index 0000000000000000000000000000000000000000..cd969c501b3b44092923ce0ad9b3f5a573bed3c4 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-9cf4c4a.cif @@ -0,0 +1,193 @@ +# generated using pymatgen +data_HgP2H18Au2C30(ClF4)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.84212718 +_cell_length_b 11.49284941 +_cell_length_c 18.48021968 +_cell_angle_alpha 91.42982176 +_cell_angle_beta 107.04707385 +_cell_angle_gamma 118.13803490 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural HgP2H18Au2C30(ClF4)4 +_chemical_formula_sum 'Hg2 P4 H36 Au4 C60 Cl8 F32' +_cell_volume 1904.66890352 +_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 +Hg Hg0 1 0.00000110 0.00000100 0.00000065 1 0 0.628663 0 2.020381 0 0 0.497437 0 2.478507 0 0 0.527649 0 2.45497 0 0 0.455138 0.475264 0 2.496551 0 +Hg Hg1 1 0.49999749 0.49999928 0.49999981 1 0 0.629159 0 2.024251 0 0 0.498056 0 2.482837 0 0 0.528323 0 2.45918 0 0 0.455824 0.475902 0 2.500922 0 +P P2 1 0.54348798 0.63402744 0.86548352 1 0 0.665839 0 3.907513 0 0 0.641451 0 4.402727 0 0 0.651721 0 4.401388 0 0 -0.020556 0.635028 0 4.402571 0 +P P3 1 0.54379854 0.86572074 0.63455721 1 0 0.665294 0 3.907893 0 0 0.641139 0 4.402489 0 0 0.651411 0 4.401211 0 0 -0.022071 0.634735 0 4.40226 0 +P P4 1 0.45651264 0.36597313 0.13451603 1 0 0.665898 0 3.907559 0 0 0.641511 0 4.402775 0 0 0.651779 0 4.401436 0 0 -0.020562 0.635087 0 4.402621 0 +P P5 1 0.45620126 0.13427883 0.36544293 1 0 0.665256 0 3.907919 0 0 0.641101 0 4.402516 0 0 0.651373 0 4.401239 0 0 -0.022074 0.634697 0 4.402287 0 +H H6 1 0.43492068 0.42012362 0.90583385 1 0 0.143802 0 0.952825 0 0 0.163524 0 1.009536 0 0 0.164958 0 1.010608 0 0 0.094175 0.162704 0 1.00867 0 +H H7 1 0.60874130 0.07964928 0.59419445 1 0 0.145042 0 0.953631 0 0 0.165151 0 1.009727 0 0 0.166626 0 1.01072 0 0 0.095367 0.164295 0 1.008908 0 +H H8 1 0.56508289 0.57987797 0.09416530 1 0 0.143746 0 0.952837 0 0 0.1635 0 1.009515 0 0 0.164934 0 1.010585 0 0 0.094163 0.162678 0 1.008649 0 +H H9 1 0.39125850 0.92035029 0.40580569 1 0 0.145075 0 0.953588 0 0 0.165166 0 1.009714 0 0 0.166636 0 1.010714 0 0 0.09538 0.164309 0 1.008896 0 +H H10 1 0.63457566 0.51039012 0.94705650 1 0 0.147457 0 0.955042 0 0 0.164486 0 1.016463 0 0 0.166775 0 1.015628 0 0 0.09381 0.162895 0 1.017036 0 +H H11 1 0.67694170 0.98941764 0.55294385 1 0 0.147563 0 0.955474 0 0 0.164801 0 1.016652 0 0 0.167095 0 1.015795 0 0 0.09436 0.163211 0 1.017219 0 +H H12 1 0.36542441 0.48961045 0.05294251 1 0 0.147442 0 0.955063 0 0 0.164466 0 1.016495 0 0 0.166755 0 1.015658 0 0 0.093805 0.162875 0 1.017066 0 +H H13 1 0.32305890 0.01058193 0.44705612 1 0 0.147565 0 0.955505 0 0 0.164807 0 1.016673 0 0 0.167083 0 1.015862 0 0 0.094354 0.163217 0 1.01724 0 +H H14 1 0.54460775 0.42452522 0.84897925 1 0 0.158299 0 0.954656 0 0 0.171577 0 1.019534 0 0 0.174644 0 1.017726 0 0 0.095451 0.169522 0 1.020653 0 +H H15 1 0.77083317 0.07522786 0.65102417 1 0 0.158745 0 0.953835 0 0 0.17173 0 1.019164 0 0 0.174813 0 1.017318 0 0 0.095623 0.169719 0 1.02017 0 +H H16 1 0.45539194 0.57547133 0.15101826 1 0 0.15829 0 0.954748 0 0 0.171554 0 1.019636 0 0 0.174623 0 1.017824 0 0 0.095437 0.169499 0 1.020756 0 +H H17 1 0.22916608 0.92477069 0.34897586 1 0 0.158774 0 0.953835 0 0 0.171765 0 1.019149 0 0 0.174828 0 1.017355 0 0 0.095642 0.169754 0 1.020156 0 +H H18 1 0.37658011 0.52058234 0.73503693 1 0 0.150597 0 0.952656 0 0 0.169675 0 1.012019 0 0 0.171524 0 1.012024 0 0 0.092579 0.168462 0 1.012016 0 +H H19 1 0.62088507 0.97932405 0.76500175 1 0 0.150676 0 0.953098 0 0 0.16987 0 1.012358 0 0 0.171749 0 1.012329 0 0 0.092968 0.168625 0 1.012401 0 +H H20 1 0.62341915 0.47941723 0.26496267 1 0 0.15059 0 0.95264 0 0 0.169654 0 1.012028 0 0 0.171505 0 1.012023 0 0 0.092575 0.16844 0 1.012025 0 +H H21 1 0.37911497 0.02067451 0.23499811 1 0 0.150689 0 0.953057 0 0 0.169887 0 1.012315 0 0 0.171762 0 1.012288 0 0 0.092984 0.168642 0 1.012359 0 +H H22 1 0.36504185 0.66210142 0.76534405 1 0 0.125589 0 1.011679 0 0 0.144164 0 1.076109 0 0 0.145252 0 1.077578 0 0 0.084507 0.143718 0 1.074651 0 +H H23 1 0.43752012 0.83783250 0.73475314 1 0 0.127359 0 1.010164 0 0 0.145546 0 1.074902 0 0 0.146659 0 1.076346 0 0 0.084592 0.145095 0 1.073442 0 +H H24 1 0.63495821 0.33789815 0.23465538 1 0 0.125659 0 1.011606 0 0 0.144217 0 1.076047 0 0 0.145303 0 1.077516 0 0 0.084532 0.143771 0 1.074589 0 +H H25 1 0.56248072 0.16216606 0.26524655 1 0 0.127332 0 1.010215 0 0 0.145522 0 1.07495 0 0 0.146635 0 1.076395 0 0 0.084576 0.145072 0 1.073489 0 +H H26 1 0.27492411 0.51087102 0.79843706 1 0 0.151979 0 0.953703 0 0 0.168563 0 1.012934 0 0 0.170992 0 1.012208 0 0 0.091782 0.167102 0 1.013676 0 +H H27 1 0.46555798 0.98902099 0.70158214 1 0 0.151397 0 0.953471 0 0 0.168388 0 1.012216 0 0 0.170771 0 1.011598 0 0 0.091874 0.16686 0 1.013042 0 +H H28 1 0.72507596 0.48912956 0.20156195 1 0 0.151967 0 0.953693 0 0 0.168568 0 1.012908 0 0 0.170998 0 1.012176 0 0 0.091764 0.167106 0 1.013651 0 +H H29 1 0.53444183 0.01097857 0.29841801 1 0 0.151374 0 0.953493 0 0 0.168365 0 1.01224 0 0 0.170747 0 1.011625 0 0 0.091864 0.166836 0 1.013066 0 +H H30 1 0.50918702 0.79786261 0.92876914 1 0 0.145307 0 0.983392 0 0 0.163722 0 1.044642 0 0 0.165478 0 1.044613 0 0 0.087342 0.162711 0 1.044178 0 +H H31 1 0.28237826 0.70175709 0.57135265 1 0 0.145622 0 0.98448 0 0 0.164122 0 1.045494 0 0 0.165884 0 1.045433 0 0 0.087426 0.163109 0 1.045053 0 +H H32 1 0.49081470 0.20213897 0.07123106 1 0 0.145318 0 0.983389 0 0 0.163721 0 1.044657 0 0 0.165476 0 1.044628 0 0 0.087347 0.16271 0 1.044193 0 +H H33 1 0.71762179 0.29824147 0.42864721 1 0 0.145583 0 0.984504 0 0 0.16408 0 1.045531 0 0 0.165865 0 1.045401 0 0 0.087393 0.163067 0 1.04509 0 +H H34 1 0.60369092 0.73514687 0.99646411 1 0 0.150298 0 0.955483 0 0 0.170251 0 1.011846 0 0 0.172039 0 1.011991 0 0 0.095374 0.169007 0 1.01182 0 +H H35 1 0.37189548 0.76451948 0.50363380 1 0 0.151176 0 0.955275 0 0 0.170635 0 1.012336 0 0 0.17244 0 1.012481 0 0 0.09538 0.169394 0 1.012283 0 +H H36 1 0.39630968 0.26485270 0.00353586 1 0 0.150302 0 0.955484 0 0 0.17026 0 1.01184 0 0 0.172047 0 1.011985 0 0 0.095378 0.169017 0 1.011814 0 +H H37 1 0.62810378 0.23548009 0.49636580 1 0 0.151153 0 0.955248 0 0 0.170611 0 1.012315 0 0 0.172429 0 1.012423 0 0 0.095374 0.16937 0 1.012262 0 +H H38 1 0.40587048 0.63442086 0.94809223 1 0 0.151868 0 0.948572 0 0 0.169656 0 1.007084 0 0 0.171793 0 1.006862 0 0 0.096445 0.168153 0 1.007237 0 +H H39 1 0.32312396 0.86520003 0.55199651 1 0 0.152251 0 0.948278 0 0 0.170006 0 1.006721 0 0 0.172125 0 1.006535 0 0 0.096303 0.168412 0 1.007014 0 +H H40 1 0.59412934 0.36557971 0.05190748 1 0 0.151851 0 0.948606 0 0 0.169641 0 1.007117 0 0 0.171778 0 1.006894 0 0 0.096439 0.168137 0 1.007272 0 +H H41 1 0.67687449 0.13479853 0.44800369 1 0 0.152245 0 0.948273 0 0 0.170003 0 1.006716 0 0 0.172183 0 1.006373 0 0 0.096307 0.168408 0 1.007009 0 +Au Au42 1 0.75566126 0.77426909 0.84082228 1 0 -0.04231 0 2.24199 0 0 -0.087415 0 2.725819 0 0 -0.08118 0 2.697397 0 0 0.229793 -0.090958 0 2.745171 0 +Au Au43 1 0.64051626 0.72554705 0.65915363 1 0 -0.041852 0 2.241833 0 0 -0.086827 0 2.724907 0 0 -0.080618 0 2.696578 0 0 0.23089 -0.090417 0 2.744345 0 +Au Au44 1 0.24434151 0.22573250 0.15917704 1 0 -0.042347 0 2.242037 0 0 -0.087459 0 2.725881 0 0 -0.081219 0 2.697454 0 0 0.229799 -0.091002 0 2.745234 0 +Au Au45 1 0.35948378 0.27445151 0.34084623 1 0 -0.041864 0 2.24184 0 0 -0.086838 0 2.724924 0 0 -0.080636 0 2.696599 0 0 0.230886 -0.090433 0 2.744362 0 +C C46 1 0.95521394 0.89268786 0.82390265 1 0 -0.360365 0 3.83379 0 0 -0.35164 0 4.155849 0 0 -0.365524 0 4.177826 0 0 -0.197001 -0.341953 0 4.140793 0 +C C47 1 0.73863215 0.60716473 0.67605367 1 0 -0.358967 0 3.83239 0 0 -0.34974 0 4.153436 0 0 -0.363663 0 4.17553 0 0 -0.197108 -0.340072 0 4.138416 0 +C C48 1 0.04479275 0.10731874 0.17610028 1 0 -0.360212 0 3.833556 0 0 -0.351482 0 4.155621 0 0 -0.365362 0 4.177601 0 0 -0.19695 -0.341796 0 4.140564 0 +C C49 1 0.26136845 0.39283484 0.32394630 1 0 -0.358943 0 3.832384 0 0 -0.349727 0 4.153468 0 0 -0.363644 0 4.175558 0 0 -0.197089 -0.340052 0 4.138429 0 +C C50 1 0.06126837 0.85240560 0.83719041 1 0 0.274481 0 3.830368 0 0 0.251423 0 4.117792 0 0 0.263025 0 4.132208 0 0 0.070153 0.243482 0 4.108061 0 +C C51 1 0.87182126 0.64746237 0.66292012 1 0 0.27317 0 3.831026 0 0 0.249728 0 4.118999 0 0 0.261344 0 4.133467 0 0 0.069365 0.241804 0 4.109191 0 +C C52 1 0.93873389 0.14759598 0.16281033 1 0 0.274438 0 3.830431 0 0 0.251379 0 4.11784 0 0 0.262983 0 4.132256 0 0 0.070148 0.243437 0 4.108106 0 +C C53 1 0.12817990 0.35253820 0.33707997 1 0 0.273219 0 3.831003 0 0 0.249754 0 4.118968 0 0 0.26137 0 4.133435 0 0 0.069369 0.241832 0 4.109159 0 +C C54 1 0.99402942 0.01360587 0.79837191 1 0 0.270955 0 3.839391 0 0 0.245446 0 4.130871 0 0 0.257771 0 4.143269 0 0 0.067628 0.236174 0 4.123592 0 +C C55 1 0.68187238 0.48619216 0.70151227 1 0 0.270133 0 3.839351 0 0 0.244682 0 4.130633 0 0 0.256987 0 4.143062 0 0 0.068045 0.235401 0 4.123332 0 +C C56 1 0.00597098 0.98639671 0.20162749 1 0 0.270889 0 3.839341 0 0 0.24535 0 4.130859 0 0 0.257673 0 4.143253 0 0 0.06756 0.236079 0 4.123577 0 +C C57 1 0.31812690 0.51380842 0.29848691 1 0 0.270133 0 3.839383 0 0 0.244659 0 4.13068 0 0 0.256963 0 4.143106 0 0 0.067998 0.235378 0 4.123379 0 +C C58 1 0.12885518 0.09287462 0.78658405 1 0 -0.08101 0 3.837784 0 0 -0.092971 0 4.130643 0 0 -0.094494 0 4.147826 0 0 -0.021548 -0.092178 0 4.119818 0 +C C59 1 0.74910120 0.40683145 0.71338023 1 0 -0.081055 0 3.840562 0 0 -0.092541 0 4.132755 0 0 -0.09406 0 4.149965 0 0 -0.020793 -0.091747 0 4.121917 0 +C C60 1 0.87114630 0.90712796 0.21341643 1 0 -0.080965 0 3.837743 0 0 -0.092901 0 4.130564 0 0 -0.094426 0 4.147742 0 0 -0.021496 -0.092108 0 4.119736 0 +C C61 1 0.25089837 0.59316911 0.28662020 1 0 -0.081179 0 3.840691 0 0 -0.092648 0 4.132859 0 0 -0.094168 0 4.150055 0 0 -0.020836 -0.091855 0 4.12202 0 +C C62 1 0.23098813 0.04726431 0.80164752 1 0 0.233885 0 3.79487 0 0 0.206835 0 4.086011 0 0 0.218136 0 4.09531 0 0 0.086041 0.198946 0 4.080267 0 +C C63 1 0.88193503 0.45247431 0.69848492 1 0 0.233862 0 3.796601 0 0 0.206881 0 4.087188 0 0 0.218247 0 4.09646 0 0 0.085354 0.199009 0 4.081368 0 +C C64 1 0.76901527 0.95273826 0.19835583 1 0 0.233908 0 3.795012 0 0 0.206864 0 4.08612 0 0 0.218171 0 4.09542 0 0 0.086082 0.198975 0 4.080373 0 +C C65 1 0.11806343 0.54752526 0.30151484 1 0 0.233882 0 3.796554 0 0 0.2069 0 4.087081 0 0 0.218255 0 4.096381 0 0 0.085357 0.199029 0 4.081265 0 +C C66 1 0.19925330 0.92661292 0.82769311 1 0 -0.080805 0 3.833619 0 0 -0.091288 0 4.123504 0 0 -0.093153 0 4.141183 0 0 -0.021106 -0.090352 0 4.111956 0 +C C67 1 0.94502459 0.57319220 0.67252389 1 0 -0.079588 0 3.834395 0 0 -0.090131 0 4.124563 0 0 -0.09208 0 4.142385 0 0 -0.020242 -0.089141 0 4.112908 0 +C C68 1 0.80075006 0.07338966 0.17230829 1 0 -0.080848 0 3.833704 0 0 -0.091322 0 4.123568 0 0 -0.093201 0 4.141263 0 0 -0.021119 -0.090385 0 4.112017 0 +C C69 1 0.05497522 0.42680737 0.32747625 1 0 -0.079597 0 3.834355 0 0 -0.090095 0 4.124451 0 0 -0.092052 0 4.142285 0 0 -0.020245 -0.089111 0 4.112806 0 +C C70 1 0.53872473 0.48229711 0.89462894 1 0 -0.504676 0 3.604693 0 0 -0.562596 0 3.839417 0 0 -0.569458 0 3.847558 0 0 -0.250288 -0.557609 0 3.832888 0 +C C71 1 0.66155440 0.01744814 0.60537976 1 0 -0.506914 0 3.604966 0 0 -0.565306 0 3.840025 0 0 -0.572124 0 3.848034 0 0 -0.252761 -0.560307 0 3.833498 0 +C C72 1 0.46127636 0.51770145 0.10537005 1 0 -0.504648 0 3.604779 0 0 -0.56257 0 3.839472 0 0 -0.56944 0 3.847627 0 0 -0.250275 -0.557583 0 3.832942 0 +C C73 1 0.33844486 0.98255143 0.39461984 1 0 -0.506969 0 3.604989 0 0 -0.565364 0 3.840069 0 0 -0.572223 0 3.848177 0 0 -0.252792 -0.560365 0 3.833543 0 +C C74 1 0.37325959 0.57526009 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0.88119205 0.35458337 0.92643794 1 0 0.130773 0 3.846488 0 0 0.08963 0 4.168334 0 0 0.098131 0 4.176439 0 0 0.077231 0.084083 0 4.162667 0 +C C95 1 0.10030011 0.14520021 0.57346019 1 0 0.131272 0 3.844206 0 0 0.091348 0 4.166053 0 0 0.100011 0 4.173685 0 0 0.077847 0.085739 0 4.16058 0 +C C96 1 0.11880402 0.64541619 0.07356233 1 0 0.130739 0 3.846547 0 0 0.089595 0 4.168378 0 0 0.098101 0 4.176479 0 0 0.07719 0.084046 0 4.162713 0 +C C97 1 0.89969992 0.85479734 0.42654010 1 0 0.131292 0 3.84414 0 0 0.091318 0 4.166024 0 0 0.099818 0 4.174104 0 0 0.077828 0.085707 0 4.160554 0 +C C98 1 0.77932540 0.24055420 0.94547124 1 0 0.11665 0 3.803123 0 0 0.074 0 4.120381 0 0 0.081263 0 4.126161 0 0 0.075986 0.068388 0 4.117585 0 +C C99 1 0.09352268 0.25924240 0.55437970 1 0 0.114833 0 3.806184 0 0 0.070872 0 4.125118 0 0 0.078785 0 4.130236 0 0 0.073967 0.06527 0 4.122321 0 +C C100 1 0.22067116 0.75944436 0.05452804 1 0 0.116702 0 3.803105 0 0 0.074039 0 4.120367 0 0 0.081305 0 4.126143 0 0 0.07601 0.068428 0 4.117569 0 +C C101 1 0.90647815 0.74075515 0.44562042 1 0 0.114904 0 3.806104 0 0 0.070987 0 4.125006 0 0 0.078281 0 4.13075 0 0 0.074016 0.065386 0 4.122211 0 +C C102 1 0.81388918 0.13998328 0.96380058 1 0 0.238128 0 3.850646 0 0 0.204739 0 4.15435 0 0 0.216006 0 4.165516 0 0 0.072023 0.19667 0 4.147502 0 +C C103 1 0.21041376 0.35975057 0.53609309 1 0 0.237003 0 3.852421 0 0 0.20395 0 4.156377 0 0 0.215377 0 4.16708 0 0 0.071026 0.195899 0 4.149469 0 +C C104 1 0.18611038 0.86001729 0.03619984 1 0 0.238104 0 3.850797 0 0 0.204726 0 4.154497 0 0 0.215992 0 4.165664 0 0 0.072032 0.196661 0 4.147645 0 +C C105 1 0.78958469 0.64024799 0.46390711 1 0 0.236873 0 3.852376 0 0 0.203812 0 4.156317 0 0 0.215102 0 4.167442 0 0 0.07098 0.195762 0 4.149412 0 +Cl Cl106 1 0.32798405 0.87456748 0.84967975 1 0 -0.017367 0 1.444035 0 0 -0.012089 0 1.686704 0 0 -0.011899 0 1.678025 0 0 0.024516 -0.012192 0 1.692621 0 +Cl Cl107 1 0.10388455 0.62515188 0.65061133 1 0 -0.017019 0 1.444246 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1.7318 0 +F F114 1 0.03140370 0.73394834 0.86148437 1 0 -0.196294 0 1.237629 0 0 -0.144433 0 1.407811 0 0 -0.154916 0 1.400277 0 0 -0.107309 -0.136824 0 1.412906 0 +F F115 1 0.93624835 0.76592269 0.63866248 1 0 -0.196818 0 1.238035 0 0 -0.144649 0 1.408132 0 0 -0.155124 0 1.400604 0 0 -0.107976 -0.137058 0 1.413283 0 +F F116 1 0.96859745 0.26605122 0.13851614 1 0 -0.196305 0 1.237692 0 0 -0.14444 0 1.407879 0 0 -0.154922 0 1.400342 0 0 -0.107325 -0.136832 0 1.412973 0 +F F117 1 0.06375392 0.23407888 0.36133826 1 0 -0.196819 0 1.238029 0 0 -0.144641 0 1.408136 0 0 -0.155117 0 1.400607 0 0 -0.107955 -0.137053 0 1.413283 0 +F F118 1 0.36290685 0.12147898 0.79135938 1 0 -0.174964 0 1.256913 0 0 -0.130111 0 1.4275 0 0 -0.138972 0 1.417732 0 0 -0.093144 -0.123726 0 1.434361 0 +F F119 1 0.94990064 0.37823605 0.70885663 1 0 -0.174911 0 1.256434 0 0 -0.13014 0 1.426799 0 0 -0.138934 0 1.416879 0 0 -0.092564 -0.123721 0 1.433605 0 +F F120 1 0.63709673 0.87852158 0.20864216 1 0 -0.17495 0 1.257002 0 0 -0.130101 0 1.427587 0 0 -0.13896 0 1.417818 0 0 -0.09316 -0.123715 0 1.434446 0 +F F121 1 0.05009703 0.62176352 0.29114330 1 0 -0.174892 0 1.256341 0 0 -0.130129 0 1.426696 0 0 -0.138985 0 1.416898 0 0 -0.092541 -0.123709 0 1.433502 0 +F F122 1 0.89609597 0.06062264 0.78373686 1 0 -0.209697 0 1.255415 0 0 -0.148749 0 1.424517 0 0 -0.159752 0 1.416639 0 0 -0.101767 -0.140845 0 1.430032 0 +F F123 1 0.55149377 0.43928371 0.71608127 1 0 -0.209406 0 1.255069 0 0 -0.149134 0 1.42474 0 0 -0.160133 0 1.416879 0 0 -0.102335 -0.141212 0 1.430232 0 +F F124 1 0.10390313 0.93938095 0.21626370 1 0 -0.209698 0 1.255442 0 0 -0.148753 0 1.424556 0 0 -0.159755 0 1.416678 0 0 -0.101753 -0.14085 0 1.430071 0 +F F125 1 0.44850465 0.56071486 0.28391697 1 0 -0.209418 0 1.255082 0 0 -0.149119 0 1.424733 0 0 -0.160119 0 1.416872 0 0 -0.102311 -0.141198 0 1.430225 0 +F F126 1 0.17735797 0.27922018 0.94400296 1 0 -0.198702 0 1.244817 0 0 -0.141914 0 1.413675 0 0 -0.151751 0 1.404557 0 0 -0.096941 -0.134971 0 1.420161 0 +F F127 1 0.45443315 0.22042647 0.55612643 1 0 -0.198967 0 1.246643 0 0 -0.141509 0 1.415433 0 0 -0.151351 0 1.406329 0 0 -0.096103 -0.134586 0 1.421975 0 +F F128 1 0.82264532 0.72078943 0.05600007 1 0 -0.198665 0 1.244749 0 0 -0.141888 0 1.41363 0 0 -0.151726 0 1.40451 0 0 -0.096959 -0.134947 0 1.420117 0 +F F129 1 0.54556589 0.77957511 0.44387303 1 0 -0.198959 0 1.246666 0 0 -0.141506 0 1.415468 0 0 -0.15135 0 1.406364 0 0 -0.096109 -0.134585 0 1.42201 0 +F F130 1 0.11290199 0.47628192 0.90652198 1 0 -0.148277 0 1.227343 0 0 -0.099398 0 1.389161 0 0 -0.107638 0 1.379414 0 0 -0.085599 -0.093891 0 1.396032 0 +F F131 1 0.23016967 0.02346574 0.59356448 1 0 -0.149969 0 1.226634 0 0 -0.100942 0 1.388691 0 0 -0.109365 0 1.379141 0 0 -0.086932 -0.094997 0 1.395409 0 +F F132 1 0.88709402 0.52371564 0.09347719 1 0 -0.148258 0 1.227343 0 0 -0.099405 0 1.389161 0 0 -0.107643 0 1.379412 0 0 -0.085608 -0.093884 0 1.396018 0 +F F133 1 0.76982798 0.97653282 0.40643588 1 0 -0.149981 0 1.226589 0 0 -0.100956 0 1.388651 0 0 -0.109368 0 1.379062 0 0 -0.086938 -0.09501 0 1.395368 0 +F F134 1 0.85114091 0.45389761 0.90922660 1 0 -0.146226 0 1.26886 0 0 -0.093755 0 1.43607 0 0 -0.104175 0 1.429008 0 0 -0.078297 -0.086747 0 1.441071 0 +F F135 1 0.98800395 0.04595982 0.59063230 1 0 -0.14676 0 1.268388 0 0 -0.094896 0 1.435744 0 0 -0.105313 0 1.428605 0 0 -0.07867 -0.087902 0 1.440858 0 +F F136 1 0.14885728 0.54610094 0.09077430 1 0 -0.146213 0 1.268823 0 0 -0.09373 0 1.436017 0 0 -0.104162 0 1.428964 0 0 -0.078271 -0.086723 0 1.441018 0 +F F137 1 0.01199444 0.95403673 0.40936680 1 0 -0.146784 0 1.268329 0 0 -0.094888 0 1.435684 0 0 -0.105343 0 1.42868 0 0 -0.078658 -0.087893 0 1.440798 0 +F F138 1 0.65021897 0.23003190 0.94616913 1 0 -0.144572 0 1.242456 0 0 -0.095692 0 1.404654 0 0 -0.103135 0 1.394794 0 0 -0.085263 -0.090468 0 1.411805 0 +F F139 1 0.97429045 0.26987319 0.55366110 1 0 -0.143075 0 1.244692 0 0 -0.093984 0 1.407299 0 0 -0.102908 0 1.398578 0 0 -0.084206 -0.08876 0 1.414467 0 +F F140 1 0.34977951 0.76996665 0.05383302 1 0 -0.144581 0 1.242408 0 0 -0.09572 0 1.404633 0 0 -0.103162 0 1.394772 0 0 -0.085277 -0.090497 0 1.411785 0 +F F141 1 0.02570865 0.73012035 0.44633715 1 0 -0.143082 0 1.244652 0 0 -0.094004 0 1.407249 0 0 -0.101436 0 1.397408 0 0 -0.084216 -0.08878 0 1.414416 0 +F F142 1 0.71244699 0.03045181 0.98275270 1 0 -0.185588 0 1.241978 0 0 -0.1337 0 1.410491 0 0 -0.143338 0 1.401399 0 0 -0.097343 -0.126807 0 1.416695 0 +F F143 1 0.19966867 0.46934444 0.51713979 1 0 -0.185495 0 1.242449 0 0 -0.133038 0 1.410403 0 0 -0.142594 0 1.401132 0 0 -0.096611 -0.12613 0 1.416607 0 +F F144 1 0.28755582 0.96954874 0.01725096 1 0 -0.185577 0 1.24206 0 0 -0.133684 0 1.410559 0 0 -0.143321 0 1.401467 0 0 -0.097328 -0.126791 0 1.416763 0 +F F145 1 0.80032598 0.53065211 0.48285943 1 0 -0.185471 0 1.242507 0 0 -0.133012 0 1.410463 0 0 -0.142649 0 1.401342 0 0 -0.096601 -0.126103 0 1.416666 0 diff --git a/qmof_database/relaxed_structures/qmof-9df1bb0.cif b/qmof_database/relaxed_structures/qmof-9df1bb0.cif new file mode 100644 index 0000000000000000000000000000000000000000..89f4d9a6e81275890783d2172997b17906cd334e --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-9df1bb0.cif @@ -0,0 +1,125 @@ +# generated using pymatgen +data_MgH12C20(NO2)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.27070758 +_cell_length_b 10.01486201 +_cell_length_c 10.01485419 +_cell_angle_alpha 61.26076283 +_cell_angle_beta 85.01761486 +_cell_angle_gamma 85.01769903 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural MgH12C20(NO2)2 +_chemical_formula_sum 'Mg2 H24 C40 N4 O8' +_cell_volume 811.12545192 +_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 +Mg Mg0 1 0.25000026 0.05232942 0.94767070 1 0 1.461083 0 1.225379 0 0 1.354202 0 1.474346 0 0 1.378185 0 1.439414 0 0 0.832658 1.337391 0 1.499247 0 +Mg Mg1 1 0.74999911 0.94767030 0.05233079 1 0 1.461094 0 1.225427 0 0 1.354143 0 1.474468 0 0 1.378126 0 1.439534 0 0 0.832631 1.337338 0 1.499385 0 +H H2 1 0.98890745 0.27261023 0.99675825 1 0 0.08043 0 0.951824 0 0 0.089432 0 1.01497 0 0 0.091573 0 1.013093 0 0 0.120841 0.087566 0 1.016947 0 +H H3 1 0.51109389 0.00324193 0.72738987 1 0 0.080422 0 0.951805 0 0 0.089424 0 1.014959 0 0 0.091566 0 1.013081 0 0 0.120842 0.087558 0 1.016935 0 +H H4 1 0.01109403 0.72739064 0.00324152 1 0 0.080391 0 0.951825 0 0 0.089402 0 1.014982 0 0 0.09154 0 1.013104 0 0 0.120842 0.087537 0 1.016956 0 +H H5 1 0.48890764 0.99675779 0.27261144 1 0 0.080418 0 0.951826 0 0 0.089425 0 1.014974 0 0 0.091567 0 1.013095 0 0 0.12084 0.087559 0 1.016947 0 +H H6 1 0.89715065 0.54606587 0.86184331 1 0 0.100375 0 0.964837 0 0 0.112156 0 1.023329 0 0 0.114299 0 1.024181 0 0 0.106232 0.110631 0 1.022824 0 +H H7 1 0.60285146 0.13815493 0.45393393 1 0 0.100397 0 0.964855 0 0 0.112177 0 1.023343 0 0 0.114321 0 1.024193 0 0 0.106221 0.110651 0 1.022841 0 +H H8 1 0.10284974 0.45393502 0.13815455 1 0 0.100359 0 0.964884 0 0 0.112154 0 1.023356 0 0 0.114295 0 1.024212 0 0 0.106221 0.11063 0 1.022849 0 +H H9 1 0.39715007 0.86184481 0.54606538 1 0 0.100361 0 0.964873 0 0 0.112156 0 1.023347 0 0 0.114299 0 1.0242 0 0 0.106228 0.11063 0 1.02284 0 +H H10 1 0.99698243 0.71613070 0.59805611 1 0 0.094217 0 0.979163 0 0 0.104249 0 1.042562 0 0 0.105351 0 1.044096 0 0 0.102937 0.103373 0 1.041709 0 +H H11 1 0.50302070 0.40194413 0.28386919 1 0 0.094188 0 0.979184 0 0 0.104222 0 1.042578 0 0 0.105324 0 1.044115 0 0 0.102923 0.103343 0 1.041728 0 +H H12 1 0.00301905 0.28387018 0.40194166 1 0 0.094206 0 0.97917 0 0 0.104235 0 1.042572 0 0 0.105339 0 1.044105 0 0 0.102934 0.103356 0 1.041725 0 +H H13 1 0.49698083 0.59805560 0.71613112 1 0 0.094194 0 0.979182 0 0 0.104225 0 1.042581 0 0 0.105327 0 1.044117 0 0 0.102933 0.103347 0 1.041734 0 +H H14 1 0.16108232 0.74287321 0.37179112 1 0 0.109485 0 0.966747 0 0 0.118341 0 1.029405 0 0 0.120795 0 1.02917 0 0 0.106559 0.117044 0 1.029014 0 +H H15 1 0.33892271 0.62820782 0.25712527 1 0 0.109531 0 0.966661 0 0 0.118385 0 1.029312 0 0 0.120839 0 1.029078 0 0 0.106592 0.117087 0 1.028919 0 +H H16 1 0.83891921 0.25712654 0.62820618 1 0 0.109471 0 0.966761 0 0 0.118342 0 1.029397 0 0 0.120796 0 1.029163 0 0 0.106567 0.117045 0 1.029009 0 +H H17 1 0.66108093 0.37179307 0.74287232 1 0 0.109491 0 0.966726 0 0 0.118337 0 1.029395 0 0 0.120792 0 1.029161 0 0 0.106572 0.117041 0 1.029007 0 +H H18 1 0.76696818 0.96853437 0.65303986 1 0 0.104339 0 0.954249 0 0 0.113067 0 1.017146 0 0 0.116787 0 1.014768 0 0 0.105427 0.109934 0 1.019886 0 +H H19 1 0.73303142 0.34696279 0.03146615 1 0 0.104351 0 0.954275 0 0 0.113098 0 1.017137 0 0 0.116823 0 1.014753 0 0 0.105421 0.109943 0 1.019901 0 +H H20 1 0.23303113 0.03146650 0.34696009 1 0 0.104326 0 0.954279 0 0 0.113064 0 1.017164 0 0 0.116786 0 1.014781 0 0 0.105418 0.109919 0 1.019913 0 +H H21 1 0.26696681 0.65303808 0.96853489 1 0 0.104305 0 0.954276 0 0 0.113032 0 1.01718 0 0 0.116753 0 1.014799 0 0 0.105412 0.109898 0 1.019912 0 +H H22 1 0.22368250 0.02435025 0.60454694 1 0 0.094594 0 0.982029 0 0 0.101209 0 1.049875 0 0 0.104381 0 1.048708 0 0 0.099467 0.098648 0 1.051096 0 +H H23 1 0.27631794 0.39545097 0.97564961 1 0 0.094591 0 0.982014 0 0 0.101207 0 1.049864 0 0 0.104377 0 1.048697 0 0 0.099472 0.098661 0 1.051074 0 +H H24 1 0.77631567 0.97565175 0.39545256 1 0 0.094601 0 0.981999 0 0 0.101218 0 1.049842 0 0 0.104392 0 1.048672 0 0 0.099466 0.098649 0 1.051074 0 +H H25 1 0.72368149 0.60454761 0.02435241 1 0 0.094631 0 0.982032 0 0 0.101251 0 1.049873 0 0 0.104423 0 1.048706 0 0 0.0995 0.098693 0 1.051096 0 +C C26 1 0.19330333 0.38271053 0.68131127 1 0 0.136315 0 3.740633 0 0 0.129996 0 3.982241 0 0 0.133617 0 4.003342 0 0 0.122254 0.128075 0 3.966803 0 +C C27 1 0.30670027 0.31868978 0.61728853 1 0 0.13644 0 3.740528 0 0 0.130111 0 3.982133 0 0 0.133732 0 4.003235 0 0 0.122279 0.128183 0 3.966703 0 +C C28 1 0.80669831 0.61728692 0.31869112 1 0 0.136339 0 3.74072 0 0 0.13011 0 3.982217 0 0 0.133732 0 4.003322 0 0 0.122254 0.128179 0 3.966791 0 +C C29 1 0.69330349 0.68130882 0.38271114 1 0 0.136313 0 3.740699 0 0 0.129965 0 3.982306 0 0 0.133587 0 4.003409 0 0 0.122239 0.12804 0 3.966872 0 +C C30 1 0.03395442 0.35058287 0.88382303 1 0 0.151841 0 3.695898 0 0 0.119686 0 3.958368 0 0 0.127292 0 3.973256 0 0 0.062369 0.115086 0 3.948366 0 +C C31 1 0.46604748 0.11617576 0.64941564 1 0 0.151883 0 3.695788 0 0 0.119711 0 3.958276 0 0 0.127319 0 3.97316 0 0 0.062364 0.115111 0 3.94827 0 +C C32 1 0.96604716 0.64941574 0.11617482 1 0 0.151979 0 3.695759 0 0 0.11979 0 3.958264 0 0 0.127399 0 3.973147 0 0 0.062413 0.115192 0 3.948253 0 +C C33 1 0.53395514 0.88382398 0.35058458 1 0 0.151905 0 3.695822 0 0 0.119731 0 3.958311 0 0 0.127337 0 3.973196 0 0 0.062378 0.115134 0 3.948296 0 +C C34 1 0.98155733 0.50370389 0.80707820 1 0 -0.12707 0 3.748102 0 0 -0.138905 0 3.999856 0 0 -0.146121 0 4.022348 0 0 -0.086079 -0.134494 0 3.985204 0 +C C35 1 0.51844622 0.19292219 0.49629541 1 0 -0.127148 0 3.748144 0 0 -0.138976 0 3.999891 0 0 -0.146193 0 4.022382 0 0 -0.086063 -0.134569 0 3.98524 0 +C C36 1 0.01844307 0.49629699 0.19291965 1 0 -0.127144 0 3.748211 0 0 -0.138985 0 3.999979 0 0 -0.146199 0 4.02247 0 0 -0.086101 -0.134576 0 3.98532 0 +C C37 1 0.48155634 0.80707868 0.50370427 1 0 -0.127118 0 3.748167 0 0 -0.138961 0 3.999926 0 0 -0.146177 0 4.022416 0 0 -0.086086 -0.134548 0 3.985264 0 +C C38 1 0.03646066 0.59745490 0.66136725 1 0 -0.042936 0 3.689577 0 0 -0.06536 0 3.931374 0 0 -0.063145 0 3.951208 0 0 -0.064383 -0.066948 0 3.918587 0 +C C39 1 0.46354129 0.33863172 0.40254474 1 0 -0.042881 0 3.689605 0 0 -0.065306 0 3.931388 0 0 -0.063091 0 3.95122 0 0 -0.064367 -0.066886 0 3.918593 0 +C C40 1 0.96353978 0.40254484 0.33863015 1 0 -0.042881 0 3.689581 0 0 -0.065294 0 3.931389 0 0 -0.063079 0 3.951217 0 0 -0.064366 -0.066875 0 3.918593 0 +C C41 1 0.53645916 0.66136801 0.59745466 1 0 -0.042887 0 3.689569 0 0 -0.065297 0 3.931361 0 0 -0.063083 0 3.951195 0 0 -0.06436 -0.066881 0 3.918568 0 +C C42 1 0.14324718 0.53738418 0.59253627 1 0 0.023152 0 3.79181 0 0 0.039633 0 4.023264 0 0 0.037277 0 4.047482 0 0 -0.002482 0.041177 0 4.006982 0 +C C43 1 0.35675479 0.40746371 0.46261377 1 0 0.023162 0 3.791686 0 0 0.039659 0 4.023121 0 0 0.037304 0 4.047339 0 0 -0.002512 0.0412 0 4.006839 0 +C C44 1 0.85675441 0.46261442 0.40746357 1 0 0.023108 0 3.79177 0 0 0.039534 0 4.023259 0 0 0.037178 0 4.047477 0 0 -0.002541 0.041081 0 4.006973 0 +C C45 1 0.64324566 0.59253602 0.53738563 1 0 0.023156 0 3.791731 0 0 0.039618 0 4.023221 0 0 0.037261 0 4.04744 0 0 -0.002514 0.041167 0 4.006933 0 +C C46 1 0.19982134 0.62456455 0.43905196 1 0 -0.093571 0 3.725715 0 0 -0.115199 0 3.978629 0 0 -0.118344 0 4.001661 0 0 -0.083367 -0.113831 0 3.96364 0 +C C47 1 0.30018296 0.56094697 0.37543639 1 0 -0.093663 0 3.72568 0 0 -0.115297 0 3.97861 0 0 -0.118443 0 4.001642 0 0 -0.08335 -0.113926 0 3.963625 0 +C C48 1 0.80018019 0.37543518 0.56094735 1 0 -0.093544 0 3.725688 0 0 -0.115177 0 3.978618 0 0 -0.118322 0 4.001653 0 0 -0.083316 -0.113803 0 3.96363 0 +C C49 1 0.69981966 0.43905277 0.62456283 1 0 -0.093592 0 3.725693 0 0 -0.115219 0 3.978643 0 0 -0.118364 0 4.001676 0 0 -0.08337 -0.113844 0 3.963648 0 +C C50 1 0.99483510 0.99655072 0.64196358 1 0 -0.06882 0 3.74652 0 0 -0.04704 0 3.979959 0 0 -0.052843 0 4.000791 0 0 -0.01876 -0.042654 0 3.96529 0 +C C51 1 0.50516416 0.35803701 0.00344913 1 0 -0.068821 0 3.746513 0 0 -0.047037 0 3.979938 0 0 -0.052839 0 4.000771 0 0 -0.018748 -0.042654 0 3.965274 0 +C C52 1 0.00516307 0.00345129 0.35803592 1 0 -0.068967 0 3.746677 0 0 -0.047172 0 3.980139 0 0 -0.052979 0 4.000975 0 0 -0.018776 -0.04278 0 3.965461 0 +C C53 1 0.49483413 0.64196271 0.99655345 1 0 -0.068826 0 3.746517 0 0 -0.047028 0 3.979957 0 0 -0.052828 0 4.000786 0 0 -0.018748 -0.042637 0 3.965277 0 +C C54 1 0.86784619 0.98280345 0.58409987 1 0 -0.085406 0 3.747051 0 0 -0.106375 0 3.994998 0 0 -0.106897 0 4.0135 0 0 -0.086879 -0.105851 0 3.982997 0 +C C55 1 0.63215168 0.41589940 0.01719932 1 0 -0.085385 0 3.747038 0 0 -0.10636 0 3.994959 0 0 -0.106883 0 4.013459 0 0 -0.086878 -0.105821 0 3.982972 0 +C C56 1 0.13215306 0.01719857 0.41589853 1 0 -0.085369 0 3.747106 0 0 -0.106342 0 3.995033 0 0 -0.106863 0 4.013534 0 0 -0.08687 -0.105809 0 3.983033 0 +C C57 1 0.36784450 0.58409917 0.98280397 1 0 -0.085346 0 3.747086 0 0 -0.106315 0 3.995028 0 0 -0.106837 0 4.013527 0 0 -0.08685 -0.10579 0 3.983022 0 +C C58 1 0.98949965 0.99553231 0.79347738 1 0 0.69408 0 3.907378 0 0 0.63755 0 4.214519 0 0 0.671406 0 4.202872 0 0 0.223114 0.613974 0 4.221794 0 +C C59 1 0.51050061 0.20652254 0.00446683 1 0 0.694026 0 3.907405 0 0 0.637492 0 4.214558 0 0 0.671342 0 4.202916 0 0 0.223083 0.613919 0 4.221832 0 +C C60 1 0.01051152 0.00446971 0.20652106 1 0 0.694298 0 3.907005 0 0 0.637708 0 4.214248 0 0 0.67156 0 4.202605 0 0 0.223143 0.614125 0 4.22154 0 +C C61 1 0.48948691 0.79347603 0.99553617 1 0 0.69419 0 3.907235 0 0 0.637623 0 4.214433 0 0 0.671473 0 4.202786 0 0 0.223153 0.614049 0 4.221705 0 +C C62 1 0.12684233 0.01327245 0.55715997 1 0 -0.085852 0 3.750071 0 0 -0.107312 0 3.999232 0 0 -0.107603 0 4.01782 0 0 -0.090528 -0.106705 0 3.986678 0 +C C63 1 0.37315721 0.44283882 0.98672909 1 0 -0.085833 0 3.750132 0 0 -0.107297 0 3.999288 0 0 -0.107586 0 4.017877 0 0 -0.090533 -0.10671 0 3.986739 0 +C C64 1 0.87315806 0.98672842 0.44283989 1 0 -0.085773 0 3.75017 0 0 -0.107231 0 3.999322 0 0 -0.107524 0 4.017911 0 0 -0.090497 -0.106625 0 3.986786 0 +C C65 1 0.62684011 0.55715860 0.01327665 1 0 -0.085923 0 3.750104 0 0 -0.107402 0 3.999284 0 0 -0.107692 0 4.017872 0 0 -0.090574 -0.106803 0 3.986737 0 +N N66 1 0.13835858 0.29159785 0.82466447 1 0 -0.393109 0 3.212796 0 0 -0.342109 0 3.467849 0 0 -0.354149 0 3.483052 0 0 -0.326233 -0.334196 0 3.456929 0 +N N67 1 0.36164322 0.17533463 0.70840050 1 0 -0.39318 0 3.212794 0 0 -0.342176 0 3.46786 0 0 -0.354213 0 3.483059 0 0 -0.326233 -0.334257 0 3.456934 0 +N N68 1 0.86164084 0.70840074 0.17533555 1 0 -0.393156 0 3.212714 0 0 -0.342151 0 3.467735 0 0 -0.354191 0 3.482936 0 0 -0.326224 -0.334232 0 3.456813 0 +N N69 1 0.63835945 0.82466397 0.29159926 1 0 -0.393112 0 3.212765 0 0 -0.342089 0 3.467824 0 0 -0.35413 0 3.483026 0 0 -0.326212 -0.334174 0 3.456899 0 +O O70 1 0.10971200 0.98352487 0.85002562 1 0 -0.723063 0 2.075584 0 0 -0.67575 0 2.331503 0 0 -0.697459 0 2.318085 0 0 -0.354326 -0.660463 0 2.34267 0 +O O71 1 0.39028803 0.14997380 0.01647584 1 0 -0.723064 0 2.07557 0 0 -0.67576 0 2.331506 0 0 -0.697463 0 2.318082 0 0 -0.354343 -0.660473 0 2.34267 0 +O O72 1 0.89028281 0.01647943 0.14997006 1 0 -0.723246 0 2.075083 0 0 -0.675906 0 2.331069 0 0 -0.697603 0 2.31762 0 0 -0.354425 -0.660605 0 2.34222 0 +O O73 1 0.60971237 0.85002704 0.98352903 1 0 -0.7232 0 2.075289 0 0 -0.675857 0 2.331231 0 0 -0.697559 0 2.317796 0 0 -0.354403 -0.660569 0 2.342394 0 +O O74 1 0.86451682 0.00518115 0.85181858 1 0 -0.699534 0 2.007892 0 0 -0.644353 0 2.251333 0 0 -0.665289 0 2.236637 0 0 -0.352497 -0.629055 0 2.262197 0 +O O75 1 0.63548327 0.14818263 0.99481633 1 0 -0.699507 0 2.007972 0 0 -0.644298 0 2.25137 0 0 -0.665251 0 2.236722 0 0 -0.352464 -0.628993 0 2.262218 0 +O O76 1 0.13547822 0.99481857 0.14818326 1 0 -0.699572 0 2.008185 0 0 -0.64439 0 2.251664 0 0 -0.665328 0 2.236996 0 0 -0.352462 -0.629083 0 2.26252 0 +O O77 1 0.36451621 0.85181482 0.00518523 1 0 -0.69954 0 2.008175 0 0 -0.644345 0 2.251599 0 0 -0.665301 0 2.236959 0 0 -0.352479 -0.629043 0 2.262446 0 diff --git a/qmof_database/relaxed_structures/qmof-a0b71cf.cif b/qmof_database/relaxed_structures/qmof-a0b71cf.cif new file mode 100644 index 0000000000000000000000000000000000000000..08b0083c0621b1035c0a41accd792ab050281b34 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-a0b71cf.cif @@ -0,0 +1,213 @@ +# generated using pymatgen +data_Sn2H22(C5O2)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.27050756 +_cell_length_b 12.89870853 +_cell_length_c 18.09324616 +_cell_angle_alpha 89.99850246 +_cell_angle_beta 88.50303283 +_cell_angle_gamma 89.99930726 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Sn2H22(C5O2)3 +_chemical_formula_sum 'Sn8 H88 C60 O24' +_cell_volume 2162.80809906 +_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 +Sn Sn0 1 0.08223979 0.72269947 0.23026415 1 1.696395 0 0.529741 1.225084 0 3.402324 0 +Sn Sn1 1 0.41768886 0.22264347 0.26972800 1 1.696872 0 0.52981 1.225277 0 3.402564 0 +Sn Sn2 1 0.91768224 0.27735074 0.76974014 1 1.696515 0 0.52985 1.225434 0 3.402513 0 +Sn Sn3 1 0.58229097 0.77731215 0.73025327 1 1.696739 0 0.529694 1.224861 0 3.402152 0 +Sn Sn4 1 0.58127416 0.77128292 0.30814340 1 1.692505 0 0.53115 1.229342 0 3.396141 0 +Sn Sn5 1 0.91870736 0.27128622 0.19184018 1 1.691944 0 0.53127 1.229376 0 3.395755 0 +Sn Sn6 1 0.41871085 0.22871146 0.69184557 1 1.691947 0 0.531175 1.229248 0 3.395984 0 +Sn Sn7 1 0.08132691 0.72870894 0.80816231 1 1.692582 0 0.531284 1.229347 0 3.395835 0 +H H8 1 0.46984170 0.50928354 0.56257108 1 0.673769 0 0.309039 0.363457 0 0.96452 0 +H H9 1 0.03017969 0.00929215 0.93747271 1 0.673967 0 0.308903 0.363442 0 0.964515 0 +H H10 1 0.53016622 0.49071472 0.43744760 1 0.673884 0 0.308946 0.36354 0 0.964401 0 +H H11 1 0.96988934 0.99071851 0.06255997 1 0.673312 0 0.308876 0.363245 0 0.964582 0 +H H12 1 0.77127749 0.71320820 0.51952430 1 0.124433 0 0.113532 0.121644 0 1.013074 0 +H H13 1 0.72875334 0.21321936 0.98046126 1 0.124071 0 0.11355 0.121761 0 1.013172 0 +H H14 1 0.22875714 0.28679394 0.48046492 1 0.124183 0 0.113534 0.121724 0 1.013133 0 +H H15 1 0.27129001 0.78679440 0.01952459 1 0.124586 0 0.113543 0.121613 0 1.013124 0 +H H16 1 0.14317760 0.60102336 0.63138510 1 0.116836 0 0.113307 0.115805 0 1.023434 0 +H H17 1 0.35683564 0.10101488 0.86862949 1 0.117212 0 0.113297 0.115937 0 1.023266 0 +H H18 1 0.85682875 0.39896482 0.36861259 1 0.116739 0 0.11329 0.115888 0 1.023404 0 +H H19 1 0.64320332 0.89897097 0.13139840 1 0.116665 0 0.113288 0.115751 0 1.023107 0 +H H20 1 0.13437099 0.59507810 0.39311777 1 0.122213 0 0.112252 0.110469 0 1.038169 0 +H H21 1 0.36572580 0.09508890 0.10689647 1 0.122496 0 0.112264 0.110514 0 1.038414 0 +H H22 1 0.86568177 0.40491318 0.60687908 1 0.12234 0 0.112185 0.110483 0 1.03831 0 +H H23 1 0.63436601 0.90492796 0.89313165 1 0.122244 0 0.112213 0.110368 0 1.038504 0 +H H24 1 0.27409129 0.58808562 0.29265110 1 0.034247 0 0.086909 0.168979 0 1.061932 0 +H H25 1 0.22586867 0.08803656 0.20731887 1 0.033788 0 0.086857 0.168879 0 1.061783 0 +H H26 1 0.72587016 0.41197931 0.70733194 1 0.033803 0 0.086847 0.168949 0 1.061903 0 +H H27 1 0.77409595 0.91195859 0.79262712 1 0.03394 0 0.086914 0.169087 0 1.06168 0 +H H28 1 0.26260847 0.56627728 0.19546607 1 0.044007 0 0.089304 0.174728 0 1.035206 0 +H H29 1 0.23735033 0.06621264 0.30450953 1 0.03504 0 0.089177 0.174487 0 1.03523 0 +H H30 1 0.73735072 0.43379308 0.80452030 1 0.044065 0 0.089237 0.1747 0 1.035333 0 +H H31 1 0.76261519 0.93377089 0.69544309 1 0.043599 0 0.089292 0.174664 0 1.035231 0 +H H32 1 0.12375604 0.51929719 0.25750562 1 0.05627 0 0.088209 0.180345 0 1.058752 0 +H H33 1 0.37623207 0.01925386 0.24246953 1 0.058579 0 0.088176 0.180375 0 1.058581 0 +H H34 1 0.87623225 0.48074448 0.74248168 1 0.058622 0 0.088198 0.180403 0 1.058672 0 +H H35 1 0.62372074 0.98069091 0.75747432 1 0.056037 0 0.088249 0.180346 0 1.058731 0 +H H36 1 0.88443408 0.63171052 0.14365689 1 0.059646 0 0.086322 0.173041 0 1.04177 0 +H H37 1 0.61549120 0.13168959 0.35635052 1 0.05977 0 0.086303 0.17303 0 1.041787 0 +H H38 1 0.11549541 0.36831333 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2.297022 0 +O O164 1 0.74074429 0.71987715 0.64609266 1 -1.184708 0 -0.278695 -0.530969 0 2.307019 0 +O O165 1 0.75918507 0.21996882 0.85389443 1 -1.184788 0 -0.279027 -0.531527 0 2.307572 0 +O O166 1 0.25917175 0.27998699 0.35389398 1 -1.184714 0 -0.278986 -0.531609 0 2.307494 0 +O O167 1 0.24077315 0.78009069 0.14608808 1 -1.184772 0 -0.278803 -0.531158 0 2.307396 0 +O O168 1 0.92472293 0.66555429 0.71567218 1 -1.213751 0 -0.285399 -0.558987 0 2.315947 0 +O O169 1 0.57526348 0.16552962 0.78432667 1 -1.213835 0 -0.285416 -0.55917 0 2.315851 0 +O O170 1 0.07527581 0.33448041 0.28432776 1 -1.214184 0 -0.285265 -0.559016 0 2.316553 0 +O O171 1 0.42469304 0.83443686 0.21567851 1 -1.213532 0 -0.285322 -0.559127 0 2.31599 0 +O O172 1 0.36726090 0.53741265 0.57077445 1 -1.18087 0 -0.317057 -0.460485 0 2.298062 0 +O O173 1 0.13278110 0.03743224 0.92926174 1 -1.180727 0 -0.316728 -0.460383 0 2.298396 0 +O O174 1 0.63276761 0.46258638 0.42924134 1 -1.18073 0 -0.316921 -0.460436 0 2.298403 0 +O O175 1 0.86728037 0.96258695 0.07077153 1 -1.180783 0 -0.317074 -0.460456 0 2.297439 0 +O O176 1 0.36662285 0.53397992 0.44562365 1 -1.168265 0 -0.278799 -0.494774 0 2.167962 0 +O O177 1 0.13343565 0.03401362 0.05441806 1 -1.168461 0 -0.278377 -0.493905 0 2.16952 0 +O O178 1 0.63340568 0.46599586 0.55439103 1 -1.16851 0 -0.278594 -0.494269 0 2.168346 0 +O O179 1 0.86663972 0.96597456 0.94561955 1 -1.168911 0 -0.278299 -0.49394 0 2.169657 0 diff --git a/qmof_database/relaxed_structures/qmof-a2fa029.cif b/qmof_database/relaxed_structures/qmof-a2fa029.cif new file mode 100644 index 0000000000000000000000000000000000000000..2d403311a41acd36c7652703771774ae8af461df --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-a2fa029.cif @@ -0,0 +1,92 @@ +# generated using pymatgen +data_CdH12(C9N7)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.92723212 +_cell_length_b 6.92724854 +_cell_length_c 11.09623813 +_cell_angle_alpha 96.70526934 +_cell_angle_beta 96.70617333 +_cell_angle_gamma 109.23216016 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH12(C9N7)2 +_chemical_formula_sum 'Cd1 H12 C18 N14' +_cell_volume 492.42654242 +_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 +Cd Cd0 1 0.28588337 0.71412185 0.99999760 1 0 1.001258 0 1.82539 0 0 0.776464 0 2.289651 0 0 0.829493 0 2.248745 0 0 0.79391 0.739636 0 2.317034 0 +H H1 1 0.58498134 0.94185659 0.32572614 1 0 0.101284 0 0.940309 0 0 0.10697 0 1.009293 0 0 0.110012 0 1.005415 0 0 0.139979 0.104732 0 1.012015 0 +H H2 1 0.05815271 0.41503952 0.67427500 1 0 0.101166 0 0.94046 0 0 0.10691 0 1.009387 0 0 0.109951 0 1.00551 0 0 0.139897 0.104672 0 1.012113 0 +H H3 1 0.40148638 0.10366466 0.48476997 1 0 0.261153 0 0.984948 0 0 0.226802 0 1.064378 0 0 0.237099 0 1.057331 0 0 0.298117 0.21977 0 1.068915 0 +H H4 1 0.89633051 0.59852701 0.51522711 1 0 0.261125 0 0.984983 0 0 0.226741 0 1.064417 0 0 0.237037 0 1.057364 0 0 0.298105 0.219673 0 1.069033 0 +H H5 1 0.80263314 0.29358195 0.89773657 1 0 0.119755 0 0.951519 0 0 0.126046 0 1.016719 0 0 0.130042 0 1.014288 0 0 0.110965 0.123143 0 1.018774 0 +H H6 1 0.70639883 0.19737000 0.10227031 1 0 0.119644 0 0.951698 0 0 0.126007 0 1.016798 0 0 0.130002 0 1.014366 0 0 0.110982 0.123095 0 1.018866 0 +H H7 1 0.50287454 0.70120446 0.76305199 1 0 0.104949 0 0.965356 0 0 0.113841 0 1.02868 0 0 0.116982 0 1.027642 0 0 0.106607 0.111593 0 1.029555 0 +H H8 1 0.29877423 0.49712456 0.23694923 1 0 0.105157 0 0.965316 0 0 0.11404 0 1.028626 0 0 0.117183 0 1.027585 0 0 0.106704 0.111789 0 1.029508 0 +H H9 1 0.66064769 0.05928080 0.69682671 1 0 0.076503 0 0.929218 0 0 0.08547 0 0.992358 0 0 0.08855 0 0.989454 0 0 0.113001 0.083151 0 0.994608 0 +H H10 1 0.94070452 0.33936638 0.30317737 1 0 0.076527 0 0.929288 0 0 0.085501 0 0.992431 0 0 0.088581 0 0.989526 0 0 0.113022 0.083167 0 0.994696 0 +H H11 1 0.36403178 0.44396794 0.56870270 1 0 0.063272 0 0.940188 0 0 0.074409 0 1.001318 0 0 0.076798 0 0.999237 0 0 0.111185 0.072483 0 1.003222 0 +H H12 1 0.55601485 0.63597573 0.43129830 1 0 0.063342 0 0.940015 0 0 0.074461 0 1.001194 0 0 0.076852 0 0.999113 0 0 0.111193 0.072531 0 1.003099 0 +C C13 1 0.42588899 0.93771649 0.31132990 1 0 0.213211 0 3.696063 0 0 0.148682 0 3.968185 0 0 0.163066 0 3.981267 0 0 0.155171 0.139437 0 3.959037 0 +C C14 1 0.06229051 0.57413167 0.68866670 1 0 0.213241 0 3.696377 0 0 0.148646 0 3.968441 0 0 0.163028 0 3.981524 0 0 0.155203 0.139397 0 3.959286 0 +C C15 1 0.11579750 0.89163502 0.23069435 1 0 0.24508 0 3.806321 0 0 0.225008 0 4.07834 0 0 0.235966 0 4.092886 0 0 0.210779 0.217751 0 4.068321 0 +C C16 1 0.10836558 0.88421942 0.76930196 1 0 0.244892 0 3.806721 0 0 0.224942 0 4.078684 0 0 0.235901 0 4.093232 0 0 0.210793 0.217677 0 4.068672 0 +C C17 1 0.93391293 0.81841725 0.13538177 1 0 0.238586 0 3.834897 0 0 0.220861 0 4.103057 0 0 0.22897 0 4.120615 0 0 0.199828 0.215418 0 4.090979 0 +C C18 1 0.18157816 0.06609763 0.86461513 1 0 0.238686 0 3.834846 0 0 0.220759 0 4.103209 0 0 0.228866 0 4.120769 0 0 0.199797 0.215317 0 4.09113 0 +C C19 1 0.74473573 0.65781738 0.96532510 1 0 0.293709 0 3.797108 0 0 0.264398 0 4.063256 0 0 0.276347 0 4.080132 0 0 0.201177 0.256571 0 4.051422 0 +C C20 1 0.34216466 0.25526449 0.03467693 1 0 0.293658 0 3.797088 0 0 0.264341 0 4.063244 0 0 0.276289 0 4.080125 0 0 0.201209 0.256517 0 4.051406 0 +C C21 1 0.70457595 0.33239171 0.82782036 1 0 -0.123941 0 3.676331 0 0 -0.148138 0 3.9329 0 0 -0.153023 0 3.950957 0 0 -0.075099 -0.145299 0 3.921203 0 +C C22 1 0.66758824 0.29542761 0.17218494 1 0 -0.123666 0 3.676322 0 0 -0.147767 0 3.932675 0 0 -0.152651 0 3.950738 0 0 -0.075066 -0.14492 0 3.920981 0 +C C23 1 0.66223190 0.51707595 0.84806319 1 0 0.06352 0 3.754777 0 0 0.079529 0 3.986451 0 0 0.082615 0 4.005978 0 0 0.015867 0.077551 0 3.973196 0 +C C24 1 0.48290269 0.33776936 0.15194164 1 0 0.063547 0 3.754675 0 0 0.079481 0 3.986429 0 0 0.082565 0 4.005959 0 0 0.015865 0.077504 0 3.973172 0 +C C25 1 0.53880727 0.55934647 0.75266894 1 0 -0.143168 0 3.713213 0 0 -0.167474 0 3.96874 0 0 -0.173269 0 3.98896 0 0 -0.084887 -0.163535 0 3.955075 0 +C C26 1 0.44062800 0.46119188 0.24733188 1 0 -0.143348 0 3.713089 0 0 -0.167643 0 3.968646 0 0 -0.173436 0 3.988862 0 0 -0.084976 -0.163709 0 3.95499 0 +C C27 1 0.62444546 0.20084036 0.71546604 1 0 0.121643 0 3.715325 0 0 0.091207 0 3.97704 0 0 0.096952 0 3.992897 0 0 0.044147 0.087681 0 3.966067 0 +C C28 1 0.79914519 0.37556379 0.28453772 1 0 0.121341 0 3.715234 0 0 0.09077 0 3.977032 0 0 0.096513 0 3.992889 0 0 0.043943 0.087257 0 3.966058 0 +C C29 1 0.46271793 0.41699904 0.64430301 1 0 0.114853 0 3.745855 0 0 0.082193 0 4.012398 0 0 0.087491 0 4.030365 0 0 0.038157 0.078795 0 4.0001 0 +C C30 1 0.58298097 0.53728734 0.35569727 1 0 0.114673 0 3.745665 0 0 0.081958 0 4.012211 0 0 0.087253 0 4.030182 0 0 0.038083 0.07857 0 3.999904 0 +N N31 1 0.29013362 0.85028984 0.20783159 1 0 -0.443201 0 3.166521 0 0 -0.371031 0 3.44014 0 0 -0.392505 0 3.453616 0 0 -0.347951 -0.356506 0 3.430586 0 +N N32 1 0.14971610 0.70988780 0.79216475 1 0 -0.443022 0 3.166512 0 0 -0.370896 0 3.440156 0 0 -0.392367 0 3.453628 0 0 -0.347905 -0.356365 0 3.430596 0 +N N33 1 0.13798853 0.99786347 0.34298504 1 0 -0.256686 0 2.800607 0 0 -0.260457 0 3.072006 0 0 -0.265637 0 3.083121 0 0 -0.234569 -0.256893 0 3.064409 0 +N N34 1 0.00213324 0.86202516 0.65701029 1 0 -0.256596 0 2.800633 0 0 -0.260411 0 3.071978 0 0 -0.265596 0 3.08309 0 0 -0.234545 -0.256842 0 3.064375 0 +N N35 1 0.33625959 0.02421399 0.39230358 1 0 -0.169266 0 3.462105 0 0 -0.099909 0 3.714603 0 0 -0.114807 0 3.731407 0 0 -0.260348 -0.090085 0 3.702997 0 +N N36 1 0.97578674 0.66375518 0.60769234 1 0 -0.169315 0 3.462272 0 0 -0.099897 0 3.714724 0 0 -0.114782 0 3.731512 0 0 -0.260393 -0.090063 0 3.703142 0 +N N37 1 0.76136361 0.86660123 0.13390932 1 0 -0.261138 0 2.919358 0 0 -0.245717 0 3.19425 0 0 -0.253822 0 3.211709 0 0 -0.227909 -0.240019 0 3.182286 0 +N N38 1 0.13339713 0.23864732 0.86608500 1 0 -0.261158 0 2.918944 0 0 -0.245666 0 3.193884 0 0 -0.253772 0 3.211342 0 0 -0.227887 -0.239968 0 3.18192 0 +N N39 1 0.93079932 0.68841986 0.03264406 1 0 -0.485129 0 3.09735 0 0 -0.426732 0 3.36731 0 0 -0.447449 0 3.382902 0 0 -0.348352 -0.412479 0 3.356317 0 +N N40 1 0.31156368 0.06920450 0.96735823 1 0 -0.485046 0 3.097432 0 0 -0.426548 0 3.367395 0 0 -0.447262 0 3.382988 0 0 -0.348261 -0.412297 0 3.356396 0 +N N41 1 0.64058159 0.76446980 0.02390263 1 0 -0.330793 0 3.139227 0 0 -0.263135 0 3.427626 0 0 -0.281388 0 3.445127 0 0 -0.248911 -0.250889 0 3.415432 0 +N N42 1 0.23552046 0.35942524 0.97609511 1 0 -0.330903 0 3.138978 0 0 -0.263243 0 3.427365 0 0 -0.281491 0 3.444854 0 0 -0.249054 -0.250996 0 3.415169 0 +N N43 1 0.50446424 0.24093992 0.62451496 1 0 -0.304828 0 3.183401 0 0 -0.251102 0 3.438748 0 0 -0.263787 0 3.455696 0 0 -0.313897 -0.242232 0 3.42617 0 +N N44 1 0.75904803 0.49554617 0.37548743 1 0 -0.304573 0 3.183372 0 0 -0.250672 0 3.438579 0 0 -0.26336 0 3.455538 0 0 -0.313674 -0.241779 0 3.426 0 diff --git a/qmof_database/relaxed_structures/qmof-a880cf1.cif b/qmof_database/relaxed_structures/qmof-a880cf1.cif new file mode 100644 index 0000000000000000000000000000000000000000..27e992875ad65469364e5a53afa8894f6831a2a6 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-a880cf1.cif @@ -0,0 +1,107 @@ +# generated using pymatgen +data_KH6C4SN3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.56078315 +_cell_length_b 6.56095204 +_cell_length_c 16.20244947 +_cell_angle_alpha 93.34067778 +_cell_angle_beta 93.34486856 +_cell_angle_gamma 90.29359453 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural KH6C4SN3 +_chemical_formula_sum 'K4 H24 C16 S4 N12' +_cell_volume 695.03748668 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +K K0 1 0.30993054 0.73742755 0.92806130 1 0 0.836361 0 0.542103 0 0 0.75854 0 0.75437 0 0 0.771041 0 0.739096 0 0 0.691332 0.748804 0 0.765695 0 +K K1 1 0.76259259 0.19010643 0.57194533 1 0 0.836369 0 0.542121 0 0 0.758523 0 0.75442 0 0 0.771026 0 0.739144 0 0 0.691366 0.748777 0 0.765751 0 +K K2 1 0.69009087 0.26256521 0.07193762 1 0 0.836368 0 0.542105 0 0 0.758529 0 0.754416 0 0 0.771028 0 0.739144 0 0 0.691359 0.748791 0 0.765742 0 +K K3 1 0.23743499 0.80989094 0.42805877 1 0 0.836351 0 0.542169 0 0 0.758562 0 0.754377 0 0 0.771064 0 0.739101 0 0 0.691353 0.748818 0 0.765707 0 +H H4 1 0.80429558 0.59279247 0.89350609 1 0 0.064112 0 0.940127 0 0 0.075314 0 1.011349 0 0 0.075594 0 1.011238 0 0 0.119253 0.075016 0 1.011558 0 +H H5 1 0.90716607 0.69575061 0.60648444 1 0 0.064203 0 0.940016 0 0 0.075409 0 1.011176 0 0 0.075681 0 1.01107 0 0 0.119303 0.075117 0 1.011377 0 +H H6 1 0.19570743 0.40719260 0.10648915 1 0 0.064219 0 0.940005 0 0 0.075419 0 1.011226 0 0 0.075701 0 1.011117 0 0 0.11928 0.075121 0 1.011436 0 +H H7 1 0.09282341 0.30426193 0.39351296 1 0 0.064229 0 0.940105 0 0 0.075428 0 1.011262 0 0 0.075703 0 1.011158 0 0 0.119336 0.075133 0 1.011466 0 +H H8 1 0.80510596 0.86704903 0.89457014 1 0 0.064175 0 0.938619 0 0 0.075349 0 1.009597 0 0 0.075636 0 1.009529 0 0 0.119227 0.07506 0 1.009751 0 +H H9 1 0.63289606 0.69495016 0.60542381 1 0 0.064455 0 0.939096 0 0 0.075551 0 1.010073 0 0 0.075835 0 1.010001 0 0 0.11935 0.075264 0 1.010226 0 +H H10 1 0.19490014 0.13293609 0.10543135 1 0 0.06413 0 0.938849 0 0 0.075338 0 1.009785 0 0 0.075627 0 1.009719 0 0 0.119226 0.075046 0 1.009943 0 +H H11 1 0.36709191 0.30505937 0.39457967 1 0 0.064397 0 0.939055 0 0 0.075519 0 1.00999 0 0 0.075805 0 1.009921 0 0 0.119332 0.075233 0 1.010137 0 +H H12 1 0.10229646 0.89256709 0.71281306 1 0 0.062957 0 0.932167 0 0 0.076469 0 1.000724 0 0 0.077129 0 0.999639 0 0 0.113749 0.075785 0 1.00187 0 +H H13 1 0.60740886 0.39771593 0.78716707 1 0 0.063074 0 0.932367 0 0 0.076688 0 1.000829 0 0 0.077338 0 0.99978 0 0 0.113849 0.076037 0 1.001931 0 +H H14 1 0.89770200 0.10742255 0.28718156 1 0 0.062999 0 0.932288 0 0 0.076542 0 1.000807 0 0 0.077184 0 0.999754 0 0 0.11379 0.075892 0 1.00191 0 +H H15 1 0.39258209 0.60229049 0.21282776 1 0 0.063041 0 0.932275 0 0 0.076598 0 1.000754 0 0 0.077236 0 0.999691 0 0 0.113786 0.075911 0 1.001892 0 +H H16 1 0.97590994 0.03667545 0.79155911 1 0 0.064093 0 0.942641 0 0 0.07687 0 1.010748 0 0 0.076903 0 1.010845 0 0 0.116105 0.076707 0 1.010906 0 +H H17 1 0.46327948 0.52414090 0.70843001 1 0 0.064031 0 0.942307 0 0 0.076771 0 1.010597 0 0 0.076814 0 1.010695 0 0 0.116013 0.076605 0 1.010763 0 +H H18 1 0.02410382 0.96331576 0.20844022 1 0 0.064108 0 0.942513 0 0 0.076861 0 1.010672 0 0 0.076892 0 1.010769 0 0 0.116113 0.076698 0 1.010836 0 +H H19 1 0.53671148 0.47586554 0.29156729 1 0 0.064097 0 0.942513 0 0 0.076782 0 1.010799 0 0 0.07682 0 1.010894 0 0 0.116041 0.076617 0 1.010956 0 +H H20 1 0.97367486 0.39893882 0.78877220 1 0 0.063818 0 0.939201 0 0 0.077265 0 1.007082 0 0 0.07739 0 1.007031 0 0 0.116659 0.077027 0 1.007341 0 +H H21 1 0.10106893 0.52632650 0.71120005 1 0 0.063816 0 0.93871 0 0 0.07729 0 1.006611 0 0 0.077367 0 1.006622 0 0 0.116572 0.077064 0 1.006853 0 +H H22 1 0.02632061 0.60106150 0.21122136 1 0 0.06384 0 0.938926 0 0 0.077281 0 1.006901 0 0 0.077399 0 1.006854 0 0 0.116603 0.077042 0 1.007154 0 +H H23 1 0.89894330 0.47367228 0.28878892 1 0 0.063749 0 0.938981 0 0 0.077251 0 1.006911 0 0 0.07733 0 1.006915 0 0 0.11658 0.07701 0 1.007169 0 +H H24 1 0.46430982 0.89079335 0.71003677 1 0 0.062954 0 0.93223 0 0 0.076922 0 1.001051 0 0 0.077599 0 1.000024 0 0 0.113855 0.076255 0 1.002118 0 +H H25 1 0.60922865 0.03565662 0.78996524 1 0 0.063328 0 0.932509 0 0 0.077254 0 1.001282 0 0 0.077931 0 1.000252 0 0 0.114047 0.076589 0 1.002346 0 +H H26 1 0.53568430 0.10922077 0.28996880 1 0 0.063252 0 0.932181 0 0 0.077142 0 1.001023 0 0 0.077816 0 0.999993 0 0 0.113967 0.076472 0 1.002098 0 +H H27 1 0.39077143 0.96433767 0.21003940 1 0 0.063365 0 0.932529 0 0 0.07728 0 1.001277 0 0 0.077955 0 1.000247 0 0 0.114028 0.076615 0 1.002339 0 +C C28 1 0.88922605 0.76126713 0.07029898 1 0 0.273426 0 4.096394 0 0 0.265092 0 4.395228 0 0 0.283908 0 4.408668 0 0 0.128779 0.252221 0 4.385792 0 +C C29 1 0.73874931 0.61083163 0.42969904 1 0 0.273074 0 4.095807 0 0 0.264733 0 4.394707 0 0 0.283555 0 4.408148 0 0 0.128507 0.25186 0 4.385266 0 +C C30 1 0.11078773 0.23872561 0.92970038 1 0 0.273039 0 4.095979 0 0 0.264695 0 4.394867 0 0 0.283519 0 4.408321 0 0 0.12851 0.251821 0 4.38542 0 +C C31 1 0.26125998 0.38917334 0.57030296 1 0 0.273154 0 4.095768 0 0 0.264812 0 4.394667 0 0 0.283633 0 4.408109 0 0 0.128566 0.251939 0 4.385226 0 +C C32 1 0.79931856 0.72515828 0.85477552 1 0 0.070055 0 3.659564 0 0 0.004316 0 3.921431 0 0 0.01161 0 3.931426 0 0 0.00721 -0.000553 0 3.914454 0 +C C33 1 0.77481053 0.70071039 0.64521165 1 0 0.069602 0 3.660395 0 0 0.004009 0 3.921928 0 0 0.011329 0 3.931875 0 0 0.00702 -0.000867 0 3.914958 0 +C C34 1 0.20069059 0.27482986 0.14522177 1 0 0.069974 0 3.659875 0 0 0.004154 0 3.921722 0 0 0.011429 0 3.931734 0 0 0.007192 -0.000715 0 3.914741 0 +C C35 1 0.22517430 0.29928994 0.35478784 1 0 0.06967 0 3.660201 0 0 0.004043 0 3.921843 0 0 0.011346 0 3.931819 0 0 0.007039 -0.000833 0 3.914873 0 +C C36 1 0.97029750 0.89553495 0.75160832 1 0 0.087997 0 3.648512 0 0 0.020891 0 3.913475 0 0 0.029149 0 3.921527 0 0 0.015869 0.015447 0 3.907841 0 +C C37 1 0.60446701 0.52970121 0.74839992 1 0 0.088015 0 3.648444 0 0 0.020643 0 3.913535 0 0 0.028848 0 3.921683 0 0 0.015818 0.015186 0 3.907879 0 +C C38 1 0.02968588 0.10447457 0.24839444 1 0 0.087971 0 3.648213 0 0 0.02081 0 3.91319 0 0 0.029056 0 3.921283 0 0 0.015832 0.015355 0 3.907521 0 +C C39 1 0.39553919 0.47029461 0.25160551 1 0 0.088057 0 3.648562 0 0 0.020878 0 3.913473 0 0 0.029121 0 3.921576 0 0 0.01591 0.015436 0 3.907841 0 +C C40 1 0.96917498 0.53079822 0.74999901 1 0 0.087112 0 3.63906 0 0 0.02031 0 3.903052 0 0 0.028444 0 3.911665 0 0 0.01499 0.014969 0 3.897064 0 +C C41 1 0.03081739 0.46918688 0.25000401 1 0 0.087212 0 3.639065 0 0 0.020224 0 3.903293 0 0 0.028363 0 3.911896 0 0 0.015045 0.014895 0 3.897304 0 +C C42 1 0.60566252 0.89439379 0.75001235 1 0 0.093048 0 3.654947 0 0 0.021582 0 3.926101 0 0 0.029646 0 3.934065 0 0 0.016646 0.016235 0 3.920542 0 +C C43 1 0.39435301 0.10562041 0.24999988 1 0 0.092719 0 3.655187 0 0 0.021365 0 3.926216 0 0 0.029454 0 3.934127 0 0 0.016582 0.016018 0 3.920656 0 +S S44 1 0.64508498 0.76449976 0.08676571 1 0 -0.501407 0 2.023738 0 0 -0.466056 0 2.328429 0 0 -0.480531 0 2.321349 0 0 -0.237197 -0.455383 0 2.333481 0 +S S45 1 0.73551336 0.85494424 0.41323114 1 0 -0.501176 0 2.024422 0 0 -0.465851 0 2.329154 0 0 -0.480324 0 2.322074 0 0 -0.23705 -0.455181 0 2.334207 0 +S S46 1 0.35489975 0.23548077 0.91324074 1 0 -0.501004 0 2.024331 0 0 -0.465663 0 2.329062 0 0 -0.480137 0 2.321992 0 0 -0.237034 -0.454994 0 2.334114 0 +S S47 1 0.26449444 0.14506682 0.58676912 1 0 -0.501132 0 2.024574 0 0 -0.465815 0 2.329323 0 0 -0.48029 0 2.322257 0 0 -0.237032 -0.455146 0 2.334374 0 +N N48 1 0.06709631 0.75911216 0.06037361 1 0 -0.576237 0 2.66127 0 0 -0.542111 0 2.906328 0 0 -0.555664 0 2.913149 0 0 -0.476912 -0.532633 0 2.90185 0 +N N49 1 0.74092040 0.43293740 0.43963717 1 0 -0.576057 0 2.659934 0 0 -0.541953 0 2.905076 0 0 -0.555505 0 2.911886 0 0 -0.476781 -0.532472 0 2.900596 0 +N N50 1 0.93286871 0.24089728 0.93962194 1 0 -0.576169 0 2.660118 0 0 -0.542057 0 2.90524 0 0 -0.555614 0 2.912062 0 0 -0.476814 -0.532574 0 2.900757 0 +N N51 1 0.25910117 0.56707371 0.56036896 1 0 -0.576197 0 2.659814 0 0 -0.542094 0 2.904953 0 0 -0.555649 0 2.911772 0 0 -0.476885 -0.532615 0 2.900475 0 +N N52 1 0.98066386 0.71953480 0.80452919 1 0 -0.326269 0 3.144634 0 0 -0.255447 0 3.403992 0 0 -0.270096 0 3.419265 0 0 -0.42464 -0.245141 0 3.393155 0 +N N53 1 0.78042981 0.51936598 0.69545380 1 0 -0.326151 0 3.144396 0 0 -0.25501 0 3.403424 0 0 -0.26963 0 3.418667 0 0 -0.424423 -0.244705 0 3.392597 0 +N N54 1 0.01933617 0.28046246 0.19546317 1 0 -0.326189 0 3.144516 0 0 -0.255149 0 3.403738 0 0 -0.269776 0 3.418981 0 0 -0.424592 -0.244842 0 3.392904 0 +N N55 1 0.21956570 0.48063588 0.30454350 1 0 -0.326175 0 3.144361 0 0 -0.255067 0 3.403443 0 0 -0.269702 0 3.418697 0 0 -0.424454 -0.244761 0 3.3926 0 +N N56 1 0.60643359 0.71839330 0.80283070 1 0 -0.336521 0 3.166833 0 0 -0.264748 0 3.428196 0 0 -0.279062 0 3.442959 0 0 -0.419283 -0.254613 0 3.417628 0 +N N57 1 0.78159962 0.89356517 0.69716046 1 0 -0.336312 0 3.166437 0 0 -0.264648 0 3.427754 0 0 -0.278991 0 3.442516 0 0 -0.419243 -0.254506 0 3.417177 0 +N N58 1 0.39356498 0.28160706 0.19717033 1 0 -0.336598 0 3.166878 0 0 -0.264831 0 3.428178 0 0 -0.279138 0 3.442917 0 0 -0.419312 -0.254694 0 3.417599 0 +N N59 1 0.21839131 0.10643670 0.30283797 1 0 -0.336424 0 3.166442 0 0 -0.264805 0 3.427796 0 0 -0.279143 0 3.442555 0 0 -0.419338 -0.254663 0 3.417229 0 diff --git a/qmof_database/relaxed_structures/qmof-aa46702.cif b/qmof_database/relaxed_structures/qmof-aa46702.cif new file mode 100644 index 0000000000000000000000000000000000000000..f22814227b5d979a3307db51c0e2c0daccfdd9f4 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-aa46702.cif @@ -0,0 +1,116 @@ +# generated using pymatgen +data_Cd2H5C7NO6 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.17709880 +_cell_length_b 10.59652575 +_cell_length_c 11.00814875 +_cell_angle_alpha 89.99983757 +_cell_angle_beta 90.00003040 +_cell_angle_gamma 95.34712834 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cd2H5C7NO6 +_chemical_formula_sum 'Cd8 H20 C28 N4 O24' +_cell_volume 949.69253525 +_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 +Cd Cd0 1 0.65244122 0.39599903 0.47176283 1 0 0.737893 1.021689 0 2.175644 0 +Cd Cd1 1 0.84756257 0.60400403 0.97176128 1 0 0.737897 1.02169 0 2.175655 0 +Cd Cd2 1 0.34755994 0.60400354 0.52823702 1 0 0.737877 1.021693 0 2.175631 0 +Cd Cd3 1 0.15243848 0.39599759 0.02823766 1 0 0.737886 1.021683 0 2.175658 0 +Cd Cd4 1 0.49480690 0.39046990 0.76368656 1 0 0.719771 1.031514 0 2.097644 0 +Cd Cd5 1 0.00519494 0.60952771 0.26368565 1 0 0.71976 1.031487 0 2.0976 0 +Cd Cd6 1 0.50519616 0.60952793 0.23631239 1 0 0.71977 1.031519 0 2.097626 0 +Cd Cd7 1 0.99480599 0.39047296 0.73631239 1 0 0.719793 1.031566 0 2.097579 0 +H H8 1 0.30929297 0.33997774 0.55917082 1 0 0.266048 0.372065 0 0.977387 0 +H H9 1 0.19070668 0.66002330 0.05916985 1 0 0.266056 0.372069 0 0.97738 0 +H H10 1 0.69070797 0.66002293 0.44082813 1 0 0.266087 0.37217 0 0.977247 0 +H H11 1 0.80929171 0.33997641 0.94082728 1 0 0.266075 0.372132 0 0.977291 0 +H H12 1 0.76312925 0.52673475 0.67651009 1 0 0.275494 0.358411 0 0.976349 0 +H H13 1 0.73687411 0.47326633 0.17650692 1 0 0.275503 0.358405 0 0.976357 0 +H H14 1 0.23687281 0.47326498 0.32349158 1 0 0.275474 0.358388 0 0.976395 0 +H H15 1 0.26312938 0.52673530 0.82348930 1 0 0.275479 0.358408 0 0.976354 0 +H H16 1 0.01809585 0.07678462 0.25986376 1 0 0.112761 0.129642 0 1.007893 0 +H H17 1 0.48190265 0.92321582 0.75986320 1 0 0.112764 0.129636 0 1.007849 0 +H H18 1 0.98190131 0.92321508 0.74013701 1 0 0.112757 0.129625 0 1.007861 0 +H H19 1 0.51809707 0.07678484 0.24013756 1 0 0.112753 0.129626 0 1.007864 0 +H H20 1 0.69741547 0.88611350 0.52613008 1 0 0.115635 0.126039 0 0.989082 0 +H H21 1 0.80258283 0.11388705 0.02612883 1 0 0.115632 0.126034 0 0.989067 0 +H H22 1 0.30258291 0.11388621 0.47386886 1 0 0.115639 0.126041 0 0.989058 0 +H H23 1 0.19741689 0.88611361 0.97387012 1 0 0.115617 0.126004 0 0.989084 0 +H H24 1 0.60421700 0.09886546 0.58146651 1 0 0.114025 0.092836 0 1.041077 0 +H H25 1 0.89578499 0.90113493 0.08146678 1 0 0.114032 0.092839 0 1.041048 0 +H H26 1 0.39578373 0.90113331 0.41853334 1 0 0.114033 0.092861 0 1.041062 0 +H H27 1 0.10421850 0.09886669 0.91853308 1 0 0.114033 0.09286 0 1.041072 0 +C C28 1 0.87069663 0.19194003 0.36826982 1 0 0.114446 0.114053 0 3.954027 0 +C C29 1 0.62930158 0.80805762 0.86827217 1 0 0.114438 0.114058 0 3.953974 0 +C C30 1 0.12929941 0.80806061 0.63172821 1 0 0.114451 0.11404 0 3.953987 0 +C C31 1 0.37070026 0.19194021 0.13172859 1 0 0.114449 0.114123 0 3.95393 0 +C C32 1 0.92492470 0.07757653 0.33030902 1 0 -0.067736 -0.139336 0 3.889632 0 +C C33 1 0.57507605 0.92242219 0.83030831 1 0 -0.067721 -0.13929 0 3.88954 0 +C C34 1 0.07507379 0.92242413 0.66969174 1 0 -0.067764 -0.139298 0 3.889634 0 +C C35 1 0.42492345 0.07757657 0.16969336 1 0 -0.06778 -0.13936 0 3.889613 0 +C C36 1 0.86197036 0.96513432 0.38637717 1 0 0.008148 0.023485 0 3.943825 0 +C C37 1 0.63802919 0.03486424 0.88637527 1 0 0.008161 0.023507 0 3.943807 0 +C C38 1 0.13803069 0.03486730 0.61362541 1 0 0.008176 0.023432 0 3.944013 0 +C C39 1 0.36196909 0.96513453 0.11362549 1 0 0.00815 0.023462 0 3.943953 0 +C C40 1 0.74636646 0.97175499 0.47894493 1 0 -0.069371 -0.123368 0 3.916957 0 +C C41 1 0.75363334 0.02824519 0.97894400 1 0 -0.069369 -0.123372 0 3.916903 0 +C C42 1 0.25363203 0.02824567 0.52105674 1 0 -0.069351 -0.123301 0 3.916985 0 +C C43 1 0.24636872 0.97175454 0.02105585 1 0 -0.069315 -0.123285 0 3.916998 0 +C C44 1 0.69469406 0.08939276 0.50975512 1 0 0.050539 0.092921 0 3.928741 0 +C C45 1 0.80530790 0.91060784 0.00975532 1 0 0.050529 0.092957 0 3.928578 0 +C C46 1 0.30530554 0.91060695 0.49024564 1 0 0.050514 0.092836 0 3.928641 0 +C C47 1 0.19469426 0.08939283 0.99024544 1 0 0.050529 0.092896 0 3.928682 0 +C C48 1 0.94587107 0.31588094 0.31523714 1 0 0.212517 0.564757 0 4.193291 0 +C C49 1 0.55412511 0.68412065 0.81523798 1 0 0.212553 0.564762 0 4.193164 0 +C C50 1 0.05412264 0.68412064 0.68476090 1 0 0.212585 0.564734 0 4.193233 0 +C C51 1 0.44587338 0.31588001 0.18476551 1 0 0.2125 0.564646 0 4.193486 0 +C C52 1 0.92095162 0.84086516 0.34860352 1 0 0.200904 0.558572 0 4.215773 0 +C C53 1 0.57904691 0.15913539 0.84860398 1 0 0.200882 0.558519 0 4.215816 0 +C C54 1 0.07904709 0.15913739 0.65139634 1 0 0.200906 0.558603 0 4.215838 0 +C C55 1 0.42095403 0.84086528 0.15139678 1 0 0.200911 0.55855 0 4.215734 0 +N N56 1 0.75505598 0.19697282 0.45494922 1 0 -0.315574 -0.252538 0 3.490591 0 +N N57 1 0.74494359 0.80302553 0.95495163 1 0 -0.31558 -0.252597 0 3.490485 0 +N N58 1 0.24494097 0.80302499 0.54504882 1 0 -0.315572 -0.252482 0 3.490441 0 +N N59 1 0.25505846 0.19697420 0.04505004 1 0 -0.315561 -0.252547 0 3.490499 0 +O O60 1 0.40686050 0.40170696 0.56667792 1 0 -0.604652 -0.884517 0 2.11735 0 +O O61 1 0.09313915 0.59829405 0.06667526 1 0 -0.604659 -0.884475 0 2.117267 0 +O O62 1 0.59313810 0.59829464 0.43332193 1 0 -0.604695 -0.884645 0 2.117276 0 +O O63 1 0.90686158 0.40170472 0.93332005 1 0 -0.604694 -0.884633 0 2.117346 0 +O O64 1 0.74825151 0.43491214 0.66501328 1 0 -0.594482 -0.857093 0 2.112716 0 +O O65 1 0.75175073 0.56508991 0.16501259 1 0 -0.594494 -0.857098 0 2.112723 0 +O O66 1 0.25174943 0.56508853 0.33498476 1 0 -0.594455 -0.857097 0 2.11275 0 +O O67 1 0.24825155 0.43491171 0.83498545 1 0 -0.594453 -0.857103 0 2.112713 0 +O O68 1 0.89759058 0.41834815 0.35891281 1 0 -0.319645 -0.557904 0 2.389422 0 +O O69 1 0.60241029 0.58165144 0.85891123 1 0 -0.319677 -0.557968 0 2.389273 0 +O O70 1 0.10240536 0.58165155 0.64108976 1 0 -0.319647 -0.557929 0 2.389364 0 +O O71 1 0.39759155 0.41834639 0.14108953 1 0 -0.319625 -0.557883 0 2.38939 0 +O O72 1 0.05318348 0.31084813 0.23386361 1 0 -0.320642 -0.569872 0 2.254643 0 +O O73 1 0.44680756 0.68915141 0.73386732 1 0 -0.320662 -0.569845 0 2.25472 0 +O O74 1 0.94680677 0.68915533 0.76613170 1 0 -0.320713 -0.569856 0 2.254715 0 +O O75 1 0.55318838 0.31084829 0.26613617 1 0 -0.320648 -0.569827 0 2.254921 0 +O O76 1 0.00542278 0.83790354 0.25194494 1 0 -0.319375 -0.548755 0 2.185946 0 +O O77 1 0.49457449 0.16209693 0.75194466 1 0 -0.319402 -0.548769 0 2.185996 0 +O O78 1 0.99457593 0.16209902 0.74805582 1 0 -0.319381 -0.548799 0 2.185971 0 +O O79 1 0.50542368 0.83790089 0.24805610 1 0 -0.319398 -0.548785 0 2.185971 0 +O O80 1 0.88451005 0.74348482 0.41514071 1 0 -0.31669 -0.552576 0 2.226888 0 +O O81 1 0.61549063 0.25651270 0.91514275 1 0 -0.316655 -0.552535 0 2.226903 0 +O O82 1 0.11549068 0.25651395 0.58485914 1 0 -0.316704 -0.552574 0 2.226944 0 +O O83 1 0.38451398 0.74348798 0.08485711 1 0 -0.316686 -0.552535 0 2.226827 0 diff --git a/qmof_database/relaxed_structures/qmof-afbf6ca.cif b/qmof_database/relaxed_structures/qmof-afbf6ca.cif new file mode 100644 index 0000000000000000000000000000000000000000..439e5dccb5f11e5cb989611ea2d12796885ceb7b --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-afbf6ca.cif @@ -0,0 +1,191 @@ +# generated using pymatgen +data_HoH4C8N2Cl3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.97222568 +_cell_length_b 11.22271196 +_cell_length_c 19.09524583 +_cell_angle_alpha 106.78967455 +_cell_angle_beta 90.00003867 +_cell_angle_gamma 89.99997215 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural HoH4C8N2Cl3 +_chemical_formula_sum 'Ho8 H32 C64 N16 Cl24' +_cell_volume 2251.11835012 +_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_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 +Ho Ho0 1 0.67566245 0.31011443 0.26201524 1 0 2.03107 0 1.837737 0 0 1.946952 0 2.21741 0 0 2.006398 0 2.156225 0 0 1.204697 1.898114 0 2.273062 0 +Ho Ho1 1 0.17566210 0.18988564 0.73798571 1 0 2.031124 0 1.837653 0 0 1.946969 0 2.217394 0 0 2.00644 0 2.15616 0 0 1.204707 1.89811 0 2.273072 0 +Ho Ho2 1 0.32433737 0.68988612 0.73798516 1 0 2.031017 0 1.837868 0 0 1.946918 0 2.217514 0 0 2.006403 0 2.156269 0 0 1.204689 1.898098 0 2.273128 0 +Ho Ho3 1 0.82433772 0.81011491 0.26201468 1 0 2.031022 0 1.837792 0 0 1.94694 0 2.217418 0 0 2.006409 0 2.156184 0 0 1.2047 1.898103 0 2.273059 0 +Ho Ho4 1 0.01834088 0.44963363 0.23167485 1 0 1.914597 0 2.072774 0 0 1.790105 0 2.600545 0 0 1.8581 0 2.518338 0 0 1.021368 1.74174 0 2.656453 0 +Ho Ho5 1 0.51834104 0.05036556 0.76832484 1 0 1.914633 0 2.072769 0 0 1.790167 0 2.600507 0 0 1.858155 0 2.518308 0 0 1.021371 1.7418 0 2.656409 0 +Ho Ho6 1 0.98165894 0.55036599 0.76832486 1 0 1.914635 0 2.072712 0 0 1.790158 0 2.600463 0 0 1.858137 0 2.518277 0 0 1.021382 1.741801 0 2.656348 0 +Ho Ho7 1 0.48165879 0.94963499 0.23167503 1 0 1.91462 0 2.072745 0 0 1.790132 0 2.60052 0 0 1.858113 0 2.518334 0 0 1.021357 1.741776 0 2.656403 0 +H H8 1 0.36300561 0.64012449 0.18833593 1 0 0.108032 0 0.957007 0 0 0.11536 0 1.02406 0 0 0.118525 0 1.021644 0 0 0.107245 0.113091 0 1.025742 0 +H H9 1 0.86300384 0.85987652 0.81166392 1 0 0.108068 0 0.956977 0 0 0.115336 0 1.024092 0 0 0.11852 0 1.021653 0 0 0.107247 0.113065 0 1.025774 0 +H H10 1 0.63699512 0.35987419 0.81166363 1 0 0.108031 0 0.956991 0 0 0.11533 0 1.024072 0 0 0.118496 0 1.021653 0 0 0.107234 0.113056 0 1.025753 0 +H H11 1 0.13699507 0.14012496 0.18833611 1 0 0.108033 0 0.956999 0 0 0.11533 0 1.024085 0 0 0.118497 0 1.021665 0 0 0.107233 0.113055 0 1.025769 0 +H H12 1 0.28415386 0.65632459 0.32286057 1 0 0.111716 0 0.962573 0 0 0.118363 0 1.030152 0 0 0.121707 0 1.027614 0 0 0.104516 0.115869 0 1.032054 0 +H H13 1 0.78415376 0.84367551 0.67713961 1 0 0.111684 0 0.962575 0 0 0.118348 0 1.030146 0 0 0.121697 0 1.027608 0 0 0.104501 0.11585 0 1.032051 0 +H H14 1 0.71584596 0.34367595 0.67713929 1 0 0.111709 0 0.962568 0 0 0.118371 0 1.030136 0 0 0.12172 0 1.027596 0 0 0.104512 0.115873 0 1.032042 0 +H H15 1 0.21584606 0.15632410 0.32286062 1 0 0.111707 0 0.96257 0 0 0.118369 0 1.030139 0 0 0.121718 0 1.0276 0 0 0.104509 0.115867 0 1.032047 0 +H H16 1 0.20842160 0.72110892 0.12037201 1 0 0.108705 0 0.952698 0 0 0.116416 0 1.015209 0 0 0.119164 0 1.015013 0 0 0.104126 0.114401 0 1.015708 0 +H H17 1 0.70841995 0.77889214 0.87962883 1 0 0.108686 0 0.952735 0 0 0.116406 0 1.015237 0 0 0.119152 0 1.015043 0 0 0.104113 0.114387 0 1.015737 0 +H H18 1 0.79158005 0.27889070 0.87962875 1 0 0.108686 0 0.95271 0 0 0.116399 0 1.015225 0 0 0.119145 0 1.015031 0 0 0.104115 0.11438 0 1.015724 0 +H H19 1 0.29157987 0.22110933 0.12037172 1 0 0.108672 0 0.952728 0 0 0.116385 0 1.015248 0 0 0.119132 0 1.015051 0 0 0.104114 0.114366 0 1.015747 0 +H H20 1 0.17866113 0.84974762 0.39208071 1 0 0.113542 0 0.934044 0 0 0.123171 0 0.990245 0 0 0.126142 0 0.989714 0 0 0.109067 0.121062 0 0.990777 0 +H H21 1 0.67866013 0.65025252 0.60791840 1 0 0.113563 0 0.933982 0 0 0.123187 0 0.990189 0 0 0.126166 0 0.98965 0 0 0.109078 0.121078 0 0.990722 0 +H H22 1 0.82133961 0.15025386 0.60791827 1 0 0.113516 0 0.934042 0 0 0.123153 0 0.990236 0 0 0.126123 0 0.989706 0 0 0.109061 0.121043 0 0.990766 0 +H H23 1 0.32133969 0.34974616 0.39208063 1 0 0.113575 0 0.933982 0 0 0.123204 0 0.99018 0 0 0.126177 0 0.989647 0 0 0.109078 0.121093 0 0.990714 0 +H H24 1 0.26375511 0.97898131 0.51265925 1 0 0.117578 0 0.965138 0 0 0.126723 0 1.026909 0 0 0.130447 0 1.024206 0 0 0.100133 0.123865 0 1.029114 0 +H H25 1 0.76375587 0.52101880 0.48734093 1 0 0.117564 0 0.965156 0 0 0.126707 0 1.026937 0 0 0.130426 0 1.02424 0 0 0.10011 0.123848 0 1.029143 0 +H H26 1 0.73624471 0.02101923 0.48734114 1 0 0.117613 0 0.965124 0 0 0.126756 0 1.026896 0 0 0.130481 0 1.02419 0 0 0.100144 0.123898 0 1.029102 0 +H H27 1 0.23624487 0.47898081 0.51265878 1 0 0.117611 0 0.965126 0 0 0.126753 0 1.0269 0 0 0.130478 0 1.024194 0 0 0.100136 0.123895 0 1.029107 0 +H H28 1 0.56735172 0.72441833 0.48712101 1 0 0.11789 0 0.938099 0 0 0.128506 0 0.997005 0 0 0.131117 0 0.99598 0 0 0.116594 0.126638 0 0.997645 0 +H H29 1 0.06735290 0.77558184 0.51288015 1 0 0.117931 0 0.938066 0 0 0.128549 0 0.996968 0 0 0.13116 0 0.995944 0 0 0.116615 0.126678 0 0.997609 0 +H H30 1 0.43264627 0.27558129 0.51287923 1 0 0.117928 0 0.938055 0 0 0.128547 0 0.996954 0 0 0.131157 0 0.995931 0 0 0.116604 0.126675 0 0.997596 0 +H H31 1 0.93264784 0.22441963 0.48712040 1 0 0.117935 0 0.938056 0 0 0.128551 0 0.996963 0 0 0.131163 0 0.995938 0 0 0.11662 0.12668 0 0.997604 0 +H H32 1 0.14912879 0.59486037 0.99269558 1 0 0.114179 0 0.972014 0 0 0.123663 0 1.033814 0 0 0.12702 0 1.031266 0 0 0.099557 0.121141 0 1.035764 0 +H H33 1 0.64912697 0.90514071 0.00730472 1 0 0.114157 0 0.971986 0 0 0.123633 0 1.033805 0 0 0.126989 0 1.031261 0 0 0.099555 0.121126 0 1.035737 0 +H H34 1 0.85087285 0.40514018 0.00730429 1 0 0.11418 0 0.97197 0 0 0.123655 0 1.033789 0 0 0.127011 0 1.031245 0 0 0.099558 0.121146 0 1.035722 0 +H H35 1 0.35087285 0.09486077 0.99269583 1 0 0.114206 0 0.971959 0 0 0.12366 0 1.033802 0 0 0.127015 0 1.03126 0 0 0.099564 0.12115 0 1.035734 0 +H H36 1 0.41419665 0.31518533 0.00194524 1 0 0.125233 0 0.962651 0 0 0.134929 0 1.023357 0 0 0.138402 0 1.021162 0 0 0.10574 0.132304 0 1.025157 0 +H H37 1 0.91419610 0.18481467 0.99805527 1 0 0.12523 0 0.962668 0 0 0.134928 0 1.023373 0 0 0.1384 0 1.021178 0 0 0.105732 0.132304 0 1.025173 0 +H H38 1 0.58580499 0.68481522 0.99805411 1 0 0.125223 0 0.96265 0 0 0.134924 0 1.023357 0 0 0.138395 0 1.02116 0 0 0.105746 0.132299 0 1.025158 0 +H H39 1 0.08580463 0.81518588 0.00194512 1 0 0.125236 0 0.962668 0 0 0.134923 0 1.023389 0 0 0.138397 0 1.021193 0 0 0.105736 0.132301 0 1.025188 0 +C C40 1 0.48199892 0.75128762 0.46696082 1 0 -0.058332 0 3.626653 0 0 -0.093248 0 3.864089 0 0 -0.09022 0 3.880758 0 0 -0.045305 -0.094727 0 3.852443 0 +C C41 1 0.98200053 0.74871149 0.53304032 1 0 -0.058454 0 3.626737 0 0 -0.093369 0 3.864186 0 0 -0.090347 0 3.880847 0 0 -0.04534 -0.094847 0 3.852541 0 +C C42 1 0.51799908 0.24871200 0.53303994 1 0 -0.058454 0 3.626739 0 0 -0.093381 0 3.864184 0 0 -0.090359 0 3.880849 0 0 -0.045334 -0.094859 0 3.852536 0 +C C43 1 0.01799929 0.25128905 0.46695955 1 0 -0.058446 0 3.626729 0 0 -0.093387 0 3.864149 0 0 -0.090365 0 3.880814 0 0 -0.045339 -0.094862 0 3.852501 0 +C C44 1 0.48366848 0.42597841 0.14059850 1 0 0.380707 0 3.65613 0 0 0.363886 0 3.912154 0 0 0.379316 0 3.927602 0 0 0.235588 0.353049 0 3.901594 0 +C C45 1 0.98366782 0.07402157 0.85940098 1 0 0.380708 0 3.656102 0 0 0.363876 0 3.912143 0 0 0.37931 0 3.927589 0 0 0.235599 0.353038 0 3.901579 0 +C C46 1 0.51633407 0.57402121 0.85940016 1 0 0.380775 0 3.656011 0 0 0.363961 0 3.912029 0 0 0.379398 0 3.927472 0 0 0.235648 0.353125 0 3.901468 0 +C C47 1 0.01633291 0.92597898 0.14059889 1 0 0.380715 0 3.656125 0 0 0.363892 0 3.912148 0 0 0.379327 0 3.927591 0 0 0.235597 0.353058 0 3.901589 0 +C C48 1 0.27820200 0.44902265 0.99114866 1 0 0.009292 0 3.863906 0 0 0.034298 0 4.094304 0 0 0.028407 0 4.115974 0 0 0.009692 0.037852 0 4.07981 0 +C C49 1 0.77820218 0.05097738 0.00885180 1 0 0.009261 0 3.863889 0 0 0.03431 0 4.094237 0 0 0.028409 0 4.115904 0 0 0.009732 0.037859 0 4.079753 0 +C C50 1 0.72179782 0.55097789 0.00885173 1 0 0.00922 0 3.863934 0 0 0.034264 0 4.094305 0 0 0.028353 0 4.115977 0 0 0.009724 0.037806 0 4.079823 0 +C C51 1 0.22179947 0.94902316 0.99114911 1 0 0.009253 0 3.863948 0 0 0.034275 0 4.094328 0 0 0.028367 0 4.116006 0 0 0.009731 0.037823 0 4.079838 0 +C C52 1 0.46413384 0.92588988 0.57650601 1 0 0.388974 0 3.678496 0 0 0.366438 0 3.942051 0 0 0.382697 0 3.958644 0 0 0.243356 0.355304 0 3.931177 0 +C C53 1 0.96413540 0.57410924 0.42349407 1 0 0.388997 0 3.678614 0 0 0.366472 0 3.942175 0 0 0.382725 0 3.958763 0 0 0.243409 0.355338 0 3.9313 0 +C C54 1 0.53586416 0.07410787 0.42349390 1 0 0.389024 0 3.678686 0 0 0.366491 0 3.942232 0 0 0.382745 0 3.958826 0 0 0.243426 0.355359 0 3.931358 0 +C C55 1 0.03586442 0.42589131 0.57650579 1 0 0.389 0 3.67859 0 0 0.366453 0 3.942145 0 0 0.382712 0 3.958731 0 0 0.243388 0.355324 0 3.931269 0 +C C56 1 0.24257657 0.37686243 0.92021735 1 0 0.404987 0 3.655335 0 0 0.38505 0 3.912947 0 0 0.40192 0 3.927223 0 0 0.251182 0.373386 0 3.903467 0 +C C57 1 0.74257680 0.12313762 0.07978310 1 0 0.405035 0 3.655343 0 0 0.385089 0 3.912946 0 0 0.401963 0 3.927217 0 0 0.251232 0.373426 0 3.90347 0 +C C58 1 0.75742416 0.62313719 0.07978184 1 0 0.40504 0 3.655378 0 0 0.385094 0 3.912995 0 0 0.401972 0 3.927264 0 0 0.251179 0.373433 0 3.903517 0 +C C59 1 0.25742485 0.87686293 0.92021781 1 0 0.405051 0 3.655307 0 0 0.385106 0 3.912923 0 0 0.401984 0 3.927192 0 0 0.251196 0.373444 0 3.903443 0 +C C60 1 0.32195295 0.71434493 0.37412735 1 0 -0.027156 0 3.633443 0 0 -0.056722 0 3.880901 0 0 -0.053436 0 3.898121 0 0 -0.048682 -0.058549 0 3.869217 0 +C C61 1 0.82195374 0.78565517 0.62587337 1 0 -0.027189 0 3.633424 0 0 -0.056769 0 3.880858 0 0 -0.053493 0 3.898083 0 0 -0.048704 -0.058593 0 3.86917 0 +C C62 1 0.67804596 0.28565562 0.62587252 1 0 -0.0272 0 3.633375 0 0 -0.056767 0 3.880802 0 0 -0.053493 0 3.898024 0 0 -0.048711 -0.058594 0 3.869117 0 +C C63 1 0.17804609 0.21434445 0.37412738 1 0 -0.027203 0 3.63348 0 0 -0.056787 0 3.880875 0 0 -0.053508 0 3.898098 0 0 -0.048705 -0.058606 0 3.869188 0 +C C64 1 0.41909099 0.85795377 0.50671220 1 0 0.012649 0 3.86181 0 0 0.0368 0 4.094638 0 0 0.031031 0 4.115698 0 0 0.009395 0.040317 0 4.080653 0 +C C65 1 0.91909260 0.64204536 0.49328840 1 0 0.012722 0 3.861758 0 0 0.036838 0 4.09463 0 0 0.03109 0 4.115658 0 0 0.009395 0.040356 0 4.080644 0 +C C66 1 0.58090792 0.14204584 0.49328908 1 0 0.012762 0 3.861714 0 0 0.036915 0 4.094526 0 0 0.031168 0 4.115567 0 0 0.009415 0.040433 0 4.080542 0 +C C67 1 0.08090813 0.35795426 0.50671079 1 0 0.012762 0 3.861746 0 0 0.036923 0 4.094565 0 0 0.031164 0 4.115604 0 0 0.009413 0.040437 0 4.080577 0 +C C68 1 0.49436012 0.57004827 0.36075842 1 0 0.397704 0 3.646726 0 0 0.37867 0 3.903475 0 0 0.395171 0 3.918108 0 0 0.241909 0.366899 0 3.895004 0 +C C69 1 0.99436176 0.92994898 0.63924189 1 0 0.397648 0 3.64664 0 0 0.378577 0 3.903418 0 0 0.395077 0 3.918053 0 0 0.241822 0.366802 0 3.894943 0 +C C70 1 0.50563515 0.42995135 0.63924129 1 0 0.397756 0 3.646676 0 0 0.378719 0 3.903416 0 0 0.395217 0 3.918051 0 0 0.241907 0.366946 0 3.894945 0 +C C71 1 0.00563715 0.07005064 0.36075730 1 0 0.397693 0 3.64673 0 0 0.378597 0 3.903501 0 0 0.395094 0 3.918139 0 0 0.241888 0.366821 0 3.895034 0 +C C72 1 0.39765946 0.47325896 0.09978080 1 0 0.008976 0 3.867744 0 0 0.031794 0 4.102852 0 0 0.026229 0 4.124408 0 0 0.011172 0.035332 0 4.088482 0 +C C73 1 0.89765796 0.02674197 0.90021933 1 0 0.008989 0 3.867717 0 0 0.031821 0 4.102811 0 0 0.026244 0 4.124374 0 0 0.011173 0.035355 0 4.088443 0 +C C74 1 0.60234218 0.52674158 0.90021907 1 0 0.008979 0 3.867767 0 0 0.031814 0 4.102857 0 0 0.02623 0 4.124421 0 0 0.011196 0.035341 0 4.088489 0 +C C75 1 0.10234277 0.97325858 0.09978106 1 0 0.00892 0 3.867908 0 0 0.031761 0 4.102988 0 0 0.026179 0 4.124548 0 0 0.011197 0.03529 0 4.088624 0 +C C76 1 0.33934129 0.58749120 0.13271091 1 0 -0.032822 0 3.661795 0 0 -0.06452 0 3.915277 0 0 -0.061566 0 3.93286 0 0 -0.047271 -0.066265 0 3.903457 0 +C C77 1 0.83933956 0.91250982 0.86728893 1 0 -0.032828 0 3.661803 0 0 -0.064449 0 3.915249 0 0 -0.061502 0 3.93282 0 0 -0.047257 -0.06619 0 3.903423 0 +C C78 1 0.66065944 0.41250748 0.86728865 1 0 -0.032793 0 3.661699 0 0 -0.064475 0 3.915193 0 0 -0.061512 0 3.93277 0 0 -0.047262 -0.066211 0 3.903363 0 +C C79 1 0.16066026 0.08749166 0.13271214 1 0 -0.032736 0 3.661687 0 0 -0.064403 0 3.915149 0 0 -0.06144 0 3.932727 0 0 -0.047223 -0.066138 0 3.903324 0 +C C80 1 0.43188601 0.67946033 0.40072290 1 0 0.014898 0 3.843942 0 0 0.039217 0 4.075621 0 0 0.033354 0 4.096637 0 0 0.013925 0.042819 0 4.061825 0 +C C81 1 0.93188765 0.82053787 0.59927754 1 0 0.014987 0 3.843957 0 0 0.039329 0 4.075613 0 0 0.03347 0 4.09663 0 0 0.013992 0.042937 0 4.061814 0 +C C82 1 0.56811199 0.32053742 0.59927702 1 0 0.014949 0 3.844009 0 0 0.039275 0 4.075662 0 0 0.033418 0 4.096678 0 0 0.013985 0.042884 0 4.061863 0 +C C83 1 0.06811308 0.17946268 0.40072180 1 0 0.014945 0 3.844026 0 0 0.039344 0 4.075602 0 0 0.033482 0 4.096619 0 0 0.013967 0.042945 0 4.061806 0 +C C84 1 0.36854502 0.40308115 0.02833938 1 0 -0.087013 0 3.640488 0 0 -0.119483 0 3.875934 0 0 -0.118437 0 3.89507 0 0 -0.053778 -0.119593 0 3.863001 0 +C C85 1 0.86854539 0.09691886 0.97166059 1 0 -0.087069 0 3.640541 0 0 -0.119558 0 3.875979 0 0 -0.118511 0 3.895119 0 0 -0.053809 -0.119671 0 3.863054 0 +C C86 1 0.63145572 0.59691847 0.97166033 1 0 -0.087069 0 3.640645 0 0 -0.119559 0 3.876094 0 0 -0.118508 0 3.895238 0 0 -0.053842 -0.119669 0 3.863169 0 +C C87 1 0.13145535 0.90308168 0.02834033 1 0 -0.087007 0 3.640666 0 0 -0.119481 0 3.876107 0 0 -0.118434 0 3.895254 0 0 -0.053811 -0.119595 0 3.863182 0 +C C88 1 0.30962366 0.89455935 0.48034236 1 0 -0.0424 0 3.637351 0 0 -0.06851 0 3.878711 0 0 -0.065958 0 3.895823 0 0 -0.055407 -0.0698 0 3.867192 0 +C C89 1 0.80962441 0.60543982 0.51965767 1 0 -0.042436 0 3.637348 0 0 -0.068531 0 3.878706 0 0 -0.065981 0 3.895815 0 0 -0.055404 -0.069819 0 3.867187 0 +C C90 1 0.69037525 0.10544120 0.51965803 1 0 -0.042494 0 3.63744 0 0 -0.068597 0 3.878804 0 0 -0.066052 0 3.895911 0 0 -0.055422 -0.069888 0 3.867286 0 +C C91 1 0.19037633 0.39455887 0.48034136 1 0 -0.04254 0 3.637479 0 0 -0.068656 0 3.87884 0 0 -0.066105 0 3.895948 0 0 -0.055442 -0.069945 0 3.86732 0 +C C92 1 0.21974563 0.56342434 0.02346776 1 0 -0.031827 0 3.633268 0 0 -0.057955 0 3.872113 0 0 -0.055179 0 3.889146 0 0 -0.052816 -0.059301 0 3.860491 0 +C C93 1 0.71974401 0.93657765 0.97653272 1 0 -0.031701 0 3.633158 0 0 -0.05783 0 3.872015 0 0 -0.055049 0 3.889049 0 0 -0.05279 -0.059181 0 3.860375 0 +C C94 1 0.78025602 0.43657621 0.97653211 1 0 -0.031791 0 3.633128 0 0 -0.057929 0 3.871992 0 0 -0.055146 0 3.889026 0 0 -0.052839 -0.059281 0 3.860359 0 +C C95 1 0.28025672 0.06342476 0.02346851 1 0 -0.031807 0 3.633236 0 0 -0.057905 0 3.872085 0 0 -0.055123 0 3.889122 0 0 -0.052819 -0.05926 0 3.860455 0 +C C96 1 0.25196610 0.63230174 0.09398781 1 0 -0.050281 0 3.72737 0 0 -0.064286 0 3.985769 0 0 -0.069792 0 4.00748 0 0 -0.070436 -0.060898 0 3.97143 0 +C C97 1 0.75196352 0.86770024 0.90601269 1 0 -0.050356 0 3.727481 0 0 -0.064379 0 3.985896 0 0 -0.069891 0 4.007614 0 0 -0.070467 -0.060991 0 3.971559 0 +C C98 1 0.74803464 0.36769787 0.90601243 1 0 -0.050267 0 3.727391 0 0 -0.064266 0 3.985775 0 0 -0.069775 0 4.007485 0 0 -0.070417 -0.060877 0 3.971431 0 +C C99 1 0.24803630 0.13230217 0.09398750 1 0 -0.050311 0 3.727424 0 0 -0.064329 0 3.985832 0 0 -0.069839 0 4.007543 0 0 -0.07046 -0.060942 0 3.97149 0 +C C100 1 0.26234153 0.82228258 0.41396723 1 0 -0.052895 0 3.717256 0 0 -0.064901 0 3.973413 0 0 -0.070423 0 3.994563 0 0 -0.072634 -0.061458 0 3.95901 0 +C C101 1 0.76234232 0.67771753 0.58603294 1 0 -0.052871 0 3.717205 0 0 -0.064878 0 3.97337 0 0 -0.070405 0 3.994519 0 0 -0.072631 -0.061433 0 3.958961 0 +C C102 1 0.73765647 0.17771796 0.58603211 1 0 -0.052838 0 3.717202 0 0 -0.064871 0 3.973383 0 0 -0.070389 0 3.994533 0 0 -0.072638 -0.061424 0 3.958975 0 +C C103 1 0.23765751 0.32228209 0.41396729 1 0 -0.052868 0 3.717234 0 0 -0.06488 0 3.973393 0 0 -0.070403 0 3.994545 0 0 -0.072645 -0.061434 0 3.958984 0 +N N104 1 0.54709053 0.48045198 0.32971163 1 0 -0.49808 0 2.854765 0 0 -0.464247 0 3.113701 0 0 -0.482023 0 3.122978 0 0 -0.390499 -0.452044 0 3.109457 0 +N N105 1 0.04709567 0.01954533 0.67028985 1 0 -0.498051 0 2.85469 0 0 -0.464188 0 3.11363 0 0 -0.481967 0 3.122907 0 0 -0.390449 -0.451979 0 3.109384 0 +N N106 1 0.45290564 0.51954670 0.67028792 1 0 -0.498123 0 2.854763 0 0 -0.464295 0 3.113705 0 0 -0.482076 0 3.122982 0 0 -0.390528 -0.452097 0 3.10946 0 +N N107 1 0.95290689 0.98045615 0.32971018 1 0 -0.498046 0 2.854819 0 0 -0.464198 0 3.113783 0 0 -0.481975 0 3.123061 0 0 -0.390497 -0.451993 0 3.109541 0 +N N108 1 0.50001536 0.97847962 0.63456507 1 0 -0.523694 0 2.841247 0 0 -0.485715 0 3.107522 0 0 -0.505966 0 3.118225 0 0 -0.384253 -0.472161 0 3.100377 0 +N N109 1 0.00001649 0.52151964 0.36543590 1 0 -0.523701 0 2.841377 0 0 -0.485719 0 3.107642 0 0 -0.505973 0 3.11835 0 0 -0.384281 -0.472164 0 3.100497 0 +N N110 1 0.49998355 0.02151906 0.36543657 1 0 -0.523754 0 2.841528 0 0 -0.485773 0 3.107795 0 0 -0.506027 0 3.118505 0 0 -0.384308 -0.472222 0 3.100652 0 +N N111 1 0.99998424 0.47847905 0.63456417 1 0 -0.523713 0 2.841404 0 0 -0.485731 0 3.107672 0 0 -0.505979 0 3.118376 0 0 -0.384261 -0.472177 0 3.100526 0 +N N112 1 0.21318051 0.31782917 0.86203523 1 0 -0.520986 0 2.871966 0 0 -0.490124 0 3.13426 0 0 -0.50833 0 3.143264 0 0 -0.391171 -0.477045 0 3.128923 0 +N N113 1 0.71318077 0.18216903 0.13796489 1 0 -0.521005 0 2.871967 0 0 -0.490153 0 3.134264 0 0 -0.508354 0 3.143267 0 0 -0.391223 -0.477076 0 3.128929 0 +N N114 1 0.78682113 0.68217045 0.13796448 1 0 -0.520968 0 2.871952 0 0 -0.49012 0 3.134244 0 0 -0.508323 0 3.143245 0 0 -0.391143 -0.477039 0 3.128906 0 +N N115 1 0.28682087 0.81782873 0.86203555 1 0 -0.521005 0 2.871961 0 0 -0.49015 0 3.134254 0 0 -0.508356 0 3.143253 0 0 -0.391176 -0.477074 0 3.128913 0 +N N116 1 0.55168206 0.38620780 0.17486450 1 0 -0.472887 0 2.83246 0 0 -0.439467 0 3.085524 0 0 -0.456693 0 3.096041 0 0 -0.370464 -0.42683 0 3.078455 0 +N N117 1 0.05168277 0.11378951 0.82513488 1 0 -0.472869 0 2.832466 0 0 -0.439451 0 3.085542 0 0 -0.456675 0 3.096056 0 0 -0.370458 -0.426809 0 3.078471 0 +N N118 1 0.44832049 0.61378995 0.82513384 1 0 -0.472924 0 2.83236 0 0 -0.439521 0 3.085433 0 0 -0.456748 0 3.095946 0 0 -0.370505 -0.426882 0 3.078363 0 +N N119 1 0.94831887 0.88621103 0.17486498 1 0 -0.472908 0 2.832398 0 0 -0.439507 0 3.085477 0 0 -0.456731 0 3.095987 0 0 -0.3705 -0.426866 0 3.078409 0 +Cl Cl120 1 0.78330691 0.51794236 0.24844777 1 0 -0.729064 0 1.141543 0 0 -0.697852 0 1.428387 0 0 -0.720921 0 1.408969 0 0 -0.303772 -0.679178 0 1.44252 0 +Cl Cl121 1 0.28331099 0.98205775 0.75155242 1 0 -0.729084 0 1.141568 0 0 -0.697866 0 1.428412 0 0 -0.720943 0 1.409001 0 0 -0.303774 -0.679196 0 1.442545 0 +Cl Cl122 1 0.21669109 0.48205818 0.75155315 1 0 -0.729047 0 1.141544 0 0 -0.697827 0 1.428377 0 0 -0.720903 0 1.408966 0 0 -0.303771 -0.679159 0 1.442506 0 +Cl Cl123 1 0.71669156 0.01794373 0.24844814 1 0 -0.72905 0 1.141543 0 0 -0.697842 0 1.428402 0 0 -0.720905 0 1.40897 0 0 -0.303764 -0.67917 0 1.442534 0 +Cl Cl124 1 0.24025394 0.41524864 0.25149768 1 0 -0.645891 0 0.855389 0 0 -0.606849 0 1.113529 0 0 -0.627812 0 1.095094 0 0 -0.368542 -0.59175 0 1.126448 0 +Cl Cl125 1 0.74025315 0.08475327 0.74850413 1 0 -0.645892 0 0.855377 0 0 -0.606865 0 1.11352 0 0 -0.627827 0 1.095087 0 0 -0.36855 -0.591766 0 1.126437 0 +Cl Cl126 1 0.75974861 0.58475097 0.74850360 1 0 -0.645886 0 0.855373 0 0 -0.60687 0 1.113545 0 0 -0.627829 0 1.095115 0 0 -0.368552 -0.591769 0 1.126463 0 +Cl Cl127 1 0.25974667 0.91525007 0.25149517 1 0 -0.645896 0 0.8554 0 0 -0.606859 0 1.113551 0 0 -0.627818 0 1.095117 0 0 -0.368544 -0.591764 0 1.126469 0 +Cl Cl128 1 0.71285735 0.31419429 0.39477670 1 0 -0.679673 0 0.792629 0 0 -0.658258 0 1.008778 0 0 -0.676955 0 0.994237 0 0 -0.395526 -0.643093 0 1.020136 0 +Cl Cl129 1 0.21285503 0.18580763 0.60522510 1 0 -0.679679 0 0.7926 0 0 -0.658275 0 1.008777 0 0 -0.676978 0 0.994231 0 0 -0.395547 -0.643113 0 1.02014 0 +Cl Cl130 1 0.28714339 0.68580626 0.60522422 1 0 -0.679668 0 0.792649 0 0 -0.658257 0 1.008796 0 0 -0.676965 0 0.994249 0 0 -0.395537 -0.643097 0 1.020149 0 +Cl Cl131 1 0.78714479 0.81419478 0.39477717 1 0 -0.679668 0 0.792625 0 0 -0.658271 0 1.008776 0 0 -0.676973 0 0.99423 0 0 -0.395535 -0.643109 0 1.020134 0 +Cl Cl132 1 0.01487844 0.37367216 0.09265239 1 0 -0.684477 0 0.786757 0 0 -0.649568 0 1.014239 0 0 -0.669133 0 0.995494 0 0 -0.386514 -0.635029 0 1.027145 0 +Cl Cl133 1 0.51488145 0.12632795 0.90734746 1 0 -0.684488 0 0.786748 0 0 -0.649588 0 1.014233 0 0 -0.669148 0 0.995487 0 0 -0.386511 -0.635048 0 1.027137 0 +Cl Cl134 1 0.98512138 0.62632466 0.90734737 1 0 -0.684488 0 0.786746 0 0 -0.649589 0 1.014236 0 0 -0.669148 0 0.995491 0 0 -0.386509 -0.635046 0 1.027136 0 +Cl Cl135 1 0.48511837 0.87367446 0.09265220 1 0 -0.684469 0 0.786737 0 0 -0.649574 0 1.014243 0 0 -0.669133 0 0.9955 0 0 -0.386507 -0.635034 0 1.027146 0 +Cl Cl136 1 0.03923085 0.69122319 0.25148450 1 0 -0.665195 0 1.002196 0 0 -0.632945 0 1.276984 0 0 -0.654598 0 1.256006 0 0 -0.322791 -0.616708 0 1.292693 0 +Cl Cl137 1 0.53922812 0.80877513 0.74851372 1 0 -0.665214 0 1.002215 0 0 -0.632971 0 1.277012 0 0 -0.654626 0 1.256036 0 0 -0.322797 -0.616738 0 1.292717 0 +Cl Cl138 1 0.96076988 0.30877271 0.74851196 1 0 -0.665237 0 1.002199 0 0 -0.632962 0 1.276968 0 0 -0.654611 0 1.255989 0 0 -0.322783 -0.616726 0 1.292677 0 +Cl Cl139 1 0.46076714 0.19122448 0.25148704 1 0 -0.665218 0 1.002234 0 0 -0.632981 0 1.277066 0 0 -0.654629 0 1.256095 0 0 -0.322777 -0.616745 0 1.292772 0 +Cl Cl140 1 0.92242916 0.24866214 0.25084868 1 0 -0.678063 0 1.025177 0 0 -0.645677 0 1.300508 0 0 -0.667697 0 1.28197 0 0 -0.329408 -0.628738 0 1.313736 0 +Cl Cl141 1 0.42243062 0.25133692 0.74915219 1 0 -0.678067 0 1.025161 0 0 -0.645682 0 1.300507 0 0 -0.667706 0 1.281967 0 0 -0.3294 -0.628738 0 1.313723 0 +Cl Cl142 1 0.07757248 0.75133934 0.74915239 1 0 -0.67807 0 1.025187 0 0 -0.645688 0 1.30051 0 0 -0.667714 0 1.281972 0 0 -0.329411 -0.628748 0 1.313723 0 +Cl Cl143 1 0.57757102 0.74866176 0.25084893 1 0 -0.678063 0 1.025163 0 0 -0.645684 0 1.300499 0 0 -0.667706 0 1.281957 0 0 -0.329416 -0.628744 0 1.313716 0 diff --git a/qmof_database/relaxed_structures/qmof-b28c140.cif b/qmof_database/relaxed_structures/qmof-b28c140.cif new file mode 100644 index 0000000000000000000000000000000000000000..0bc649bc3414d2b8ff9371d3fb3d550ac67870bd --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-b28c140.cif @@ -0,0 +1,151 @@ +# generated using pymatgen +data_ZnH15C27N4O4F +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.69824883 +_cell_length_b 10.66769920 +_cell_length_c 11.97213421 +_cell_angle_alpha 63.60167176 +_cell_angle_beta 69.33555619 +_cell_angle_gamma 81.06696173 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH15C27N4O4F +_chemical_formula_sum 'Zn2 H30 C54 N8 O8 F2' +_cell_volume 1038.07556463 +_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 0.50927297 0.10872001 0.85350543 1 0 1.038195 0 1.819375 0 0 0.852019 0 2.27134 0 0 0.901399 0 2.216923 0 0 0.691592 0.817626 0 2.308124 0 +Zn Zn1 1 0.49072604 0.89127986 0.14649363 1 0 1.038261 0 1.819314 0 0 0.852089 0 2.271281 0 0 0.90147 0 2.216858 0 0 0.691621 0.817698 0 2.308065 0 +H H2 1 0.84362257 0.92802455 0.91244080 1 0 0.102091 0 0.958609 0 0 0.111483 0 1.020742 0 0 0.11436 0 1.019947 0 0 0.101431 0.109304 0 1.021556 0 +H H3 1 0.15638197 0.07197116 0.08755915 1 0 0.102136 0 0.958587 0 0 0.111454 0 1.020794 0 0 0.114323 0 1.020015 0 0 0.101435 0.109276 0 1.021608 0 +H H4 1 0.91033522 0.18547248 0.08082552 1 0 0.098058 0 0.941745 0 0 0.108428 0 1.001952 0 0 0.112025 0 0.999788 0 0 0.102658 0.106027 0 1.003352 0 +H H5 1 0.08966713 0.81452114 0.91917422 1 0 0.09812 0 0.941678 0 0 0.108471 0 1.001897 0 0 0.112072 0 0.999735 0 0 0.10269 0.106068 0 1.0033 0 +H H6 1 0.47472207 0.32479825 0.97546914 1 0 0.095353 0 0.959758 0 0 0.100939 0 1.023978 0 0 0.104676 0 1.020386 0 0 0.117132 0.097908 0 1.027406 0 +H H7 1 0.52527584 0.67520162 0.02453191 1 0 0.095325 0 0.959809 0 0 0.100902 0 1.024053 0 0 0.104636 0 1.020471 0 0 0.11712 0.097868 0 1.02749 0 +H H8 1 0.29166155 0.51793723 0.99705330 1 0 0.124714 0 0.948741 0 0 0.132243 0 1.009943 0 0 0.135766 0 1.008563 0 0 0.112942 0.129611 0 1.011465 0 +H H9 1 0.70833966 0.48206369 0.00294721 1 0 0.124748 0 0.948717 0 0 0.132264 0 1.009925 0 0 0.135787 0 1.008544 0 0 0.112957 0.129634 0 1.011446 0 +H H10 1 0.09285777 0.57250002 0.89464752 1 0 0.107486 0 0.927719 0 0 0.119178 0 0.987384 0 0 0.122175 0 0.984889 0 0 0.113387 0.117198 0 0.988541 0 +H H11 1 0.90714125 0.42750089 0.10535447 1 0 0.107494 0 0.927783 0 0 0.119182 0 0.98743 0 0 0.122219 0 0.984884 0 0 0.113391 0.117202 0 0.988587 0 +H H12 1 0.48508097 0.99369804 0.65666778 1 0 0.078738 0 0.957223 0 0 0.086261 0 1.024967 0 0 0.088904 0 1.022593 0 0 0.115099 0.084519 0 1.026245 0 +H H13 1 0.51491805 0.00630182 0.34333378 1 0 0.078733 0 0.957206 0 0 0.086252 0 1.024954 0 0 0.088895 0 1.022579 0 0 0.115094 0.084511 0 1.026232 0 +H H14 1 0.29363498 0.01123479 0.55189576 1 0 0.106329 0 0.960957 0 0 0.111968 0 1.026754 0 0 0.114869 0 1.026575 0 0 0.103664 0.109672 0 1.027534 0 +H H15 1 0.70636402 0.98876613 0.44810289 1 0 0.106332 0 0.960954 0 0 0.111979 0 1.026744 0 0 0.114873 0 1.02657 0 0 0.103673 0.109682 0 1.027525 0 +H H16 1 0.08354064 0.17494558 0.57257642 1 0 0.095369 0 0.981192 0 0 0.108154 0 1.038877 0 0 0.109849 0 1.039151 0 0 0.106037 0.107201 0 1.038168 0 +H H17 1 0.91645947 0.82505639 0.42742316 1 0 0.09537 0 0.981225 0 0 0.108154 0 1.038908 0 0 0.109847 0 1.039184 0 0 0.106034 0.107201 0 1.038199 0 +H H18 1 0.70208662 0.66479308 0.80479804 1 0 0.099164 0 0.968411 0 0 0.106166 0 1.036781 0 0 0.108913 0 1.034928 0 0 0.107604 0.104489 0 1.037585 0 +H H19 1 0.29791239 0.33520888 0.19520187 1 0 0.09916 0 0.968414 0 0 0.106162 0 1.036786 0 0 0.108909 0 1.034933 0 0 0.107609 0.104486 0 1.03759 0 +H H20 1 0.46127522 0.77609260 0.78525762 1 0 0.132414 0 0.957514 0 0 0.139206 0 1.020852 0 0 0.142802 0 1.018894 0 0 0.110475 0.136781 0 1.02218 0 +H H21 1 0.53872269 0.22390831 0.21474386 1 0 0.132342 0 0.957649 0 0 0.139158 0 1.020938 0 0 0.142746 0 1.019003 0 0 0.110472 0.136738 0 1.022255 0 +H H22 1 0.46740062 0.58665858 0.53301206 1 0 0.121708 0 0.939903 0 0 0.132984 0 0.999677 0 0 0.136052 0 0.99843 0 0 0.107945 0.130992 0 1.000017 0 +H H23 1 0.53259950 0.41334234 0.46698877 1 0 0.121692 0 0.939909 0 0 0.132972 0 0.999679 0 0 0.136038 0 0.998435 0 0 0.107931 0.130967 0 1.000033 0 +H H24 1 0.70136915 0.46220596 0.56341751 1 0 0.103002 0 0.953086 0 0 0.112592 0 1.015586 0 0 0.115874 0 1.013289 0 0 0.105205 0.110307 0 1.017017 0 +H H25 1 0.29863206 0.53779497 0.43658217 1 0 0.10302 0 0.95305 0 0 0.112617 0 1.015542 0 0 0.115902 0 1.013242 0 0 0.105209 0.110331 0 1.016974 0 +H H26 1 0.90710957 0.24450501 0.42230828 1 0 0.102937 0 0.960414 0 0 0.106394 0 1.031939 0 0 0.110761 0 1.028657 0 0 0.099434 0.103472 0 1.034204 0 +H H27 1 0.09289163 0.75549906 0.57768850 1 0 0.102919 0 0.960467 0 0 0.106381 0 1.031986 0 0 0.110749 0 1.0287 0 0 0.099403 0.103458 0 1.034252 0 +H H28 1 0.88154521 0.82622365 0.72884929 1 0 0.101612 0 0.951941 0 0 0.109786 0 1.017409 0 0 0.11336 0 1.015079 0 0 0.10461 0.107347 0 1.01892 0 +H H29 1 0.11845490 0.17377728 0.27114820 1 0 0.101558 0 0.951958 0 0 0.109733 0 1.017433 0 0 0.113307 0 1.015106 0 0 0.104596 0.107295 0 1.018945 0 +H H30 1 0.86820946 0.32352304 0.64582908 1 0 0.321208 0 0.916437 0 0 0.302085 0 0.979385 0 0 0.310974 0 0.971894 0 0 0.307849 0.295903 0 0.984336 0 +H H31 1 0.13178954 0.67647996 0.35416958 1 0 0.321184 0 0.916458 0 0 0.302105 0 0.979347 0 0 0.310996 0 0.971851 0 0 0.307855 0.295926 0 0.984295 0 +C C32 1 0.71626640 0.13372848 0.99213698 1 0 0.663328 0 3.856547 0 0 0.606729 0 4.159538 0 0 0.640808 0 4.150385 0 0 0.213551 0.582682 0 4.165862 0 +C C33 1 0.28373597 0.86625991 0.00786398 1 0 0.663422 0 3.856377 0 0 0.606761 0 4.15952 0 0 0.64084 0 4.150371 0 0 0.213578 0.582722 0 4.165835 0 +C C34 1 0.86246718 0.06369218 0.99633011 1 0 -0.061827 0 3.743276 0 0 -0.04226 0 3.982924 0 0 -0.048178 0 4.004815 0 0 -0.019588 -0.037554 0 3.967725 0 +C C35 1 0.13753518 0.93630038 0.00367338 1 0 -0.061796 0 3.74338 0 0 -0.042311 0 3.983167 0 0 -0.048229 0 4.00506 0 0 -0.019555 -0.037604 0 3.96796 0 +C C36 1 0.91292342 0.95894064 0.95059958 1 0 -0.080134 0 3.728245 0 0 -0.104181 0 3.982836 0 0 -0.105404 0 4.003569 0 0 -0.090999 -0.102931 0 3.968624 0 +C C37 1 0.08707893 0.04105297 0.04940016 1 0 -0.080165 0 3.728482 0 0 -0.104107 0 3.983098 0 0 -0.10533 0 4.003832 0 0 -0.091042 -0.102859 0 3.968888 0 +C C38 1 0.95082594 0.10408417 0.04561913 1 0 -0.077482 0 3.742128 0 0 -0.101559 0 3.998122 0 0 -0.102757 0 4.018951 0 0 -0.087534 -0.100775 0 3.983558 0 +C C39 1 0.04917971 0.89591051 0.95438008 1 0 -0.077557 0 3.741991 0 0 -0.101578 0 3.998031 0 0 -0.102785 0 4.018871 0 0 -0.087583 -0.100786 0 3.983451 0 +C C40 1 0.38538579 0.35331516 0.93282243 1 0 0.150637 0 3.646296 0 0 0.118419 0 3.899079 0 0 0.126777 0 3.914746 0 0 0.057127 0.1114 0 3.891561 0 +C C41 1 0.61461324 0.64668366 0.06717955 1 0 0.15066 0 3.646361 0 0 0.118414 0 3.89919 0 0 0.126772 0 3.914851 0 0 0.057144 0.111395 0 3.891665 0 +C C42 1 0.28357997 0.45980768 0.94442212 1 0 -0.113224 0 3.709662 0 0 -0.126288 0 3.968259 0 0 -0.132619 0 3.988197 0 0 -0.077411 -0.123369 0 3.957392 0 +C C43 1 0.71642015 0.54019115 0.05557954 1 0 -0.11327 0 3.709667 0 0 -0.126312 0 3.968271 0 0 -0.132644 0 3.988218 0 0 -0.077424 -0.123395 0 3.957406 0 +C C44 1 0.17335689 0.49063418 0.88772955 1 0 -0.028511 0 3.674383 0 0 -0.06179 0 3.934116 0 0 -0.057837 0 3.948878 0 0 -0.061876 -0.062893 0 3.924303 0 +C C45 1 0.82664213 0.50936569 0.11227202 1 0 -0.02854 0 3.674508 0 0 -0.0618 0 3.934214 0 0 -0.057876 0 3.948965 0 0 -0.061912 -0.062903 0 3.924403 0 +C C46 1 0.16494496 0.41519132 0.81923904 1 0 -0.018718 0 3.778154 0 0 -0.006639 0 4.014379 0 0 -0.009404 0 4.037584 0 0 0.002797 -0.00682 0 4.000268 0 +C C47 1 0.83505186 0.58480853 0.18076317 1 0 -0.018727 0 3.778178 0 0 -0.006647 0 4.014404 0 0 -0.009415 0 4.037622 0 0 0.002847 -0.006829 0 4.000294 0 +C C48 1 0.27286179 0.31044808 0.81048020 1 0 0.123453 0 3.76738 0 0 0.114716 0 4.008545 0 0 0.118425 0 4.032057 0 0 0.112834 0.110535 0 3.994001 0 +C C49 1 0.72713503 0.68955073 0.18952325 1 0 0.123379 0 3.767435 0 0 0.114633 0 4.008611 0 0 0.118344 0 4.032121 0 0 0.112766 0.110453 0 3.994066 0 +C C50 1 0.27145037 0.22920944 0.74076179 1 0 0.127772 0 3.777771 0 0 0.11887 0 4.016895 0 0 0.122652 0 4.039968 0 0 0.116033 0.11749 0 4.001091 0 +C C51 1 0.72854754 0.77079042 0.25923926 1 0 0.1278 0 3.777704 0 0 0.1189 0 4.016808 0 0 0.12268 0 4.039881 0 0 0.116043 0.11752 0 4.001006 0 +C C52 1 0.39069570 0.06336454 0.66319314 1 0 0.143008 0 3.689651 0 0 0.10409 0 3.952252 0 0 0.11262 0 3.967521 0 0 0.050846 0.099835 0 3.940366 0 +C C53 1 0.60930551 0.93663638 0.33680654 1 0 0.143039 0 3.68944 0 0 0.104126 0 3.952051 0 0 0.112659 0 3.967319 0 0 0.050838 0.099871 0 3.940168 0 +C C54 1 0.28408823 0.07410359 0.60509004 1 0 -0.109331 0 3.724371 0 0 -0.123667 0 3.986409 0 0 -0.129949 0 4.007075 0 0 -0.082074 -0.120042 0 3.972188 0 +C C55 1 0.71591300 0.92589524 0.39491130 1 0 -0.109302 0 3.724344 0 0 -0.123642 0 3.986381 0 0 -0.129919 0 4.007048 0 0 -0.082069 -0.120017 0 3.97216 0 +C C56 1 0.16686184 0.16443055 0.61760592 1 0 -0.027709 0 3.677635 0 0 -0.055317 0 3.925834 0 0 -0.052492 0 3.944296 0 0 -0.064019 -0.056209 0 3.912502 0 +C C57 1 0.83313827 0.83557037 0.38239408 1 0 -0.027748 0 3.677739 0 0 -0.055366 0 3.925924 0 0 -0.052542 0 3.944386 0 0 -0.06403 -0.056257 0 3.91259 0 +C C58 1 0.15744535 0.24499132 0.68658079 1 0 -0.025946 0 3.802546 0 0 -0.011652 0 4.039122 0 0 -0.014264 0 4.061877 0 0 0.003993 -0.010955 0 4.023296 0 +C C59 1 0.84255146 0.75500958 0.31341934 1 0 -0.025969 0 3.80253 0 0 -0.011619 0 4.03907 0 0 -0.014231 0 4.061826 0 0 0.004011 -0.010923 0 4.023243 0 +C C60 1 0.04647121 0.34496412 0.70396106 1 0 0.110171 0 3.786739 0 0 0.088542 0 4.047678 0 0 0.091122 0 4.070959 0 0 0.094245 0.089397 0 4.029431 0 +C C61 1 0.95352780 0.65503679 0.29604093 1 0 0.110222 0 3.786635 0 0 0.088514 0 4.047677 0 0 0.091095 0 4.070957 0 0 0.094257 0.089373 0 4.02943 0 +C C62 1 0.05202593 0.43205523 0.76231335 1 0 0.102846 0 3.834945 0 0 0.094626 0 4.099011 0 0 0.096651 0 4.12215 0 0 0.088675 0.093227 0 4.084096 0 +C C63 1 0.94797198 0.56794672 0.23768771 1 0 0.102886 0 3.834877 0 0 0.09467 0 4.09898 0 0 0.096694 0 4.122119 0 0 0.088657 0.093271 0 4.084062 0 +C C64 1 0.85606909 0.48900372 0.70522628 1 0 0.350693 0 3.739404 0 0 0.321945 0 4.011458 0 0 0.336845 0 4.02549 0 0 0.224876 0.310934 0 4.00347 0 +C C65 1 0.14392992 0.51099824 0.29477447 1 0 0.350609 0 3.739411 0 0 0.321879 0 4.011464 0 0 0.336781 0 4.025495 0 0 0.224859 0.310872 0 4.003476 0 +C C66 1 0.71850258 0.55612922 0.68599833 1 0 -0.024066 0 3.798159 0 0 -0.009835 0 4.036295 0 0 -0.01379 0 4.059416 0 0 -0.011088 -0.008118 0 4.022142 0 +C C67 1 0.28149752 0.44387380 0.31400001 1 0 -0.023989 0 3.79813 0 0 -0.009796 0 4.036322 0 0 -0.01375 0 4.059442 0 0 -0.011073 -0.008078 0 4.022168 0 +C C68 1 0.65047390 0.64710620 0.74585012 1 0 -0.045177 0 3.701598 0 0 -0.0662 0 3.948839 0 0 -0.066044 0 3.969946 0 0 -0.074588 -0.065382 0 3.933861 0 +C C69 1 0.34952511 0.35289576 0.25414978 1 0 -0.045146 0 3.701524 0 0 -0.066167 0 3.948789 0 0 -0.066012 0 3.969899 0 0 -0.074583 -0.065351 0 3.933815 0 +C C70 1 0.51810486 0.71254556 0.73237936 1 0 -0.192467 0 3.765473 0 0 -0.215508 0 4.021787 0 0 -0.221463 0 4.041686 0 0 -0.098893 -0.211968 0 4.00925 0 +C C71 1 0.48189415 0.28745640 0.26761971 1 0 -0.192415 0 3.765503 0 0 -0.215469 0 4.021817 0 0 -0.221426 0 4.041721 0 0 -0.098902 -0.211931 0 4.009287 0 +C C72 1 0.45672793 0.68877145 0.65474462 1 0 0.304996 0 3.803107 0 0 0.29153 0 4.083889 0 0 0.302206 0 4.096249 0 0 0.093585 0.284256 0 4.076654 0 +C C73 1 0.54327218 0.31122947 0.34525538 1 0 0.304946 0 3.803079 0 0 0.291523 0 4.08381 0 0 0.302192 0 4.096182 0 0 0.093591 0.284252 0 4.076572 0 +C C74 1 0.52037168 0.60045503 0.59321925 1 0 -0.190441 0 3.770723 0 0 -0.219737 0 4.038823 0 0 -0.225218 0 4.059413 0 0 -0.105883 -0.215931 0 4.024568 0 +C C75 1 0.47962733 0.39954589 0.40678191 1 0 -0.190408 0 3.770691 0 0 -0.219717 0 4.038764 0 0 -0.225196 0 4.059357 0 0 -0.105875 -0.2159 0 4.024509 0 +C C76 1 0.65132908 0.53294133 0.61008383 1 0 -0.059867 0 3.719026 0 0 -0.084952 0 3.979112 0 0 -0.084222 0 3.998568 0 0 -0.082356 -0.084897 0 3.966447 0 +C C77 1 0.34867103 0.46706064 0.38991492 1 0 -0.059921 0 3.719027 0 0 -0.085006 0 3.979126 0 0 -0.08428 0 3.998583 0 0 -0.082362 -0.08495 0 3.966457 0 +C C78 1 0.75456264 0.08339199 0.67620526 1 0 0.631564 0 3.918539 0 0 0.58102 0 4.212521 0 0 0.61492 0 4.205323 0 0 0.198414 0.558116 0 4.21671 0 +C C79 1 0.24543746 0.91660998 0.32379182 1 0 0.631581 0 3.918529 0 0 0.581012 0 4.212537 0 0 0.614914 0 4.205338 0 0 0.198434 0.558109 0 4.216724 0 +C C80 1 0.88065830 0.03993558 0.58515144 1 0 -0.066407 0 3.765693 0 0 -0.043099 0 3.997488 0 0 -0.049305 0 4.018686 0 0 -0.017547 -0.039127 0 3.983294 0 +C C81 1 0.11934180 0.96006743 0.41484523 1 0 -0.066457 0 3.765754 0 0 -0.043124 0 3.997537 0 0 -0.04933 0 4.018738 0 0 -0.017519 -0.039154 0 3.983344 0 +C C82 1 0.94784749 0.13747637 0.45596272 1 0 -0.077303 0 3.739093 0 0 -0.101939 0 3.993922 0 0 -0.102096 0 4.011466 0 0 -0.086171 -0.101955 0 3.98183 0 +C C83 1 0.05215261 0.86252665 0.54403312 1 0 -0.077252 0 3.739199 0 0 -0.101898 0 3.994004 0 0 -0.102057 0 4.01155 0 0 -0.086128 -0.101913 0 3.981911 0 +C C84 1 0.93348881 0.90214076 0.62862087 1 0 -0.067384 0 3.715335 0 0 -0.089959 0 3.963993 0 0 -0.090946 0 3.984037 0 0 -0.080339 -0.088784 0 3.949661 0 +C C85 1 0.06651019 0.09786120 0.37137570 1 0 -0.067291 0 3.715245 0 0 -0.089878 0 3.963899 0 0 -0.09087 0 3.983948 0 0 -0.080323 -0.088702 0 3.949568 0 +N N86 1 0.38320473 0.13815915 0.72938867 1 0 -0.361147 0 3.327138 0 0 -0.287792 0 3.594855 0 0 -0.305991 0 3.612009 0 0 -0.325217 -0.275889 0 3.582063 0 +N N87 1 0.61679209 0.86183966 0.27061227 1 0 -0.361209 0 3.32693 0 0 -0.287871 0 3.59467 0 0 -0.306072 0 3.611825 0 0 -0.325222 -0.275969 0 3.581883 0 +N N88 1 0.37996166 0.28168680 0.86707348 1 0 -0.351157 0 3.290999 0 0 -0.277544 0 3.566329 0 0 -0.296319 0 3.581492 0 0 -0.318661 -0.264814 0 3.558013 0 +N N89 1 0.62003626 0.71831305 0.13292840 1 0 -0.351093 0 3.291053 0 0 -0.277454 0 3.566375 0 0 -0.296228 0 3.581532 0 0 -0.318627 -0.264724 0 3.558058 0 +N N90 1 0.93448841 0.52216294 0.76072011 1 0 -0.431852 0 2.9381 0 0 -0.406403 0 3.213479 0 0 -0.421175 0 3.227843 0 0 -0.332594 -0.398247 0 3.205617 0 +N N91 1 0.06551059 0.47783902 0.23928063 1 0 -0.43182 0 2.938162 0 0 -0.406358 0 3.213523 0 0 -0.421129 0 3.227888 0 0 -0.332573 -0.398202 0 3.205658 0 +N N92 1 0.92094624 0.38274781 0.66833866 1 0 -0.371043 0 3.334086 0 0 -0.313253 0 3.566849 0 0 -0.331211 0 3.580208 0 0 -0.373203 -0.299666 0 3.556327 0 +N N93 1 0.07905167 0.61725414 0.33166240 1 0 -0.371068 0 3.334061 0 0 -0.31329 0 3.566814 0 0 -0.331248 0 3.580171 0 0 -0.37324 -0.299716 0 3.556305 0 +O O94 1 0.62112962 0.06282594 0.98622477 1 0 -0.711057 0 2.175149 0 0 -0.618268 0 2.470987 0 0 -0.647663 0 2.4508 0 0 -0.344702 -0.596016 0 2.483585 0 +O O95 1 0.37887270 0.93717082 0.01377206 1 0 -0.71108 0 2.17481 0 0 -0.618285 0 2.470731 0 0 -0.64766 0 2.450505 0 0 -0.344735 -0.596052 0 2.483349 0 +O O96 1 0.69134558 0.25048584 0.99439805 1 0 -0.566228 0 1.911063 0 0 -0.519081 0 2.12935 0 0 -0.540471 0 2.122158 0 0 -0.297183 -0.504555 0 2.134416 0 +O O97 1 0.30865899 0.74950568 0.00560605 1 0 -0.566238 0 1.911213 0 0 -0.519055 0 2.129564 0 0 -0.540451 0 2.122378 0 0 -0.297165 -0.504533 0 2.134628 0 +O O98 1 0.66141689 0.98909460 0.76851281 1 0 -0.610241 0 1.996738 0 0 -0.543406 0 2.246602 0 0 -0.572196 0 2.237055 0 0 -0.314856 -0.523929 0 2.252817 0 +O O99 1 0.33858321 0.01090842 0.23148219 1 0 -0.610313 0 1.996769 0 0 -0.543453 0 2.246607 0 0 -0.572222 0 2.237008 0 0 -0.314911 -0.523978 0 2.252823 0 +O O100 1 0.74170490 0.21049115 0.66024484 1 0 -0.643859 0 1.951975 0 0 -0.592393 0 2.191711 0 0 -0.61633 0 2.179831 0 0 -0.323081 -0.575402 0 2.198619 0 +O O101 1 0.25829521 0.78950977 0.33975433 1 0 -0.643823 0 1.95198 0 0 -0.592371 0 2.191738 0 0 -0.616313 0 2.179854 0 0 -0.323063 -0.575376 0 2.198633 0 +F F102 1 0.32721068 0.75381840 0.63915994 1 0 -0.224315 0 1.217 0 0 -0.157687 0 1.370575 0 0 -0.168484 0 1.362969 0 0 -0.094191 -0.150033 0 1.375895 0 +F F103 1 0.67279164 0.24618358 0.36084068 1 0 -0.224293 0 1.216984 0 0 -0.157696 0 1.370559 0 0 -0.168484 0 1.362962 0 0 -0.094189 -0.15004 0 1.375881 0 diff --git a/qmof_database/relaxed_structures/qmof-b6f0cb7.cif b/qmof_database/relaxed_structures/qmof-b6f0cb7.cif new file mode 100644 index 0000000000000000000000000000000000000000..aa354856fcb93bf9368d3bf59ca5def4f3cfff15 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-b6f0cb7.cif @@ -0,0 +1,125 @@ +# generated using pymatgen +data_NaH18C13SNO5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.97818359 +_cell_length_b 10.01405323 +_cell_length_c 14.82626058 +_cell_angle_alpha 87.31904800 +_cell_angle_beta 86.82680450 +_cell_angle_gamma 90.56387266 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural NaH18C13SNO5 +_chemical_formula_sum 'Na2 H36 C26 S2 N2 O10' +_cell_volume 737.11748358 +_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 0.09354084 0.34853955 0.54582594 1 0 0.892497 0 0.375167 0 0 0.838488 0 0.529262 0 0 0.851691 0 0.505276 0 0 0.678249 0.82873 0 0.546473 0 +Na Na1 1 0.90637701 0.65145008 0.45412868 1 0 0.892536 0 0.375036 0 0 0.838492 0 0.529189 0 0 0.851677 0 0.50521 0 0 0.678206 0.828733 0 0.546401 0 +H H2 1 0.28989727 0.08070865 0.88083818 1 0 0.078787 0 0.984878 0 0 0.090213 0 1.052121 0 0 0.092193 0 1.051347 0 0 0.092156 0.088963 0 1.05247 0 +H H3 1 0.71013946 0.91931499 0.11917197 1 0 0.078811 0 0.985023 0 0 0.090197 0 1.052285 0 0 0.092173 0 1.051517 0 0 0.092158 0.088949 0 1.052639 0 +H H4 1 0.93707646 0.48943384 0.79470012 1 0 0.071579 0 0.909867 0 0 0.081326 0 0.973954 0 0 0.082857 0 0.973107 0 0 0.11832 0.080568 0 0.974307 0 +H H5 1 0.06293426 0.51056476 0.20530103 1 0 0.071577 0 0.909745 0 0 0.081345 0 0.97391 0 0 0.082876 0 0.973067 0 0 0.118304 0.080588 0 0.974268 0 +H H6 1 0.94189281 0.90486132 0.72678904 1 0 0.110621 0 0.982301 0 0 0.118495 0 1.04948 0 0 0.122161 0 1.046649 0 0 0.102856 0.115926 0 1.051355 0 +H H7 1 0.05804344 0.09511511 0.27318711 1 0 0.110655 0 0.98226 0 0 0.118516 0 1.049399 0 0 0.12218 0 1.04657 0 0 0.102942 0.115949 0 1.051269 0 +H H8 1 0.43558299 0.67342111 0.78727882 1 0 0.102146 0 0.938723 0 0 0.117654 0 0.99914 0 0 0.119991 0 0.998192 0 0 0.097723 0.115505 0 1.000557 0 +H H9 1 0.56441390 0.32656210 0.21273984 1 0 0.102222 0 0.938626 0 0 0.117708 0 0.999034 0 0 0.120047 0 0.998075 0 0 0.097705 0.115538 0 1.000474 0 +H H10 1 0.10182151 0.72532150 0.81569961 1 0 0.08991 0 0.943943 0 0 0.110166 0 0.999754 0 0 0.110922 0 1.00066 0 0 0.09902 0.109284 0 1.000052 0 +H H11 1 0.89815708 0.27468455 0.18431885 1 0 0.08998 0 0.943909 0 0 0.110161 0 0.999781 0 0 0.110915 0 1.000684 0 0 0.099031 0.109282 0 1.000068 0 +H H12 1 0.32514092 0.98202720 0.65382661 1 0 0.081164 0 0.967137 0 0 0.09782 0 1.035983 0 0 0.096808 0 1.038368 0 0 0.094749 0.098297 0 1.034774 0 +H H13 1 0.67481533 0.01798497 0.34617325 1 0 0.081231 0 0.96698 0 0 0.09785 0 1.035886 0 0 0.096847 0 1.038258 0 0 0.094716 0.098326 0 1.034679 0 +H H14 1 0.34814939 0.05158314 0.53976792 1 0 0.110782 0 0.954494 0 0 0.128116 0 1.015661 0 0 0.12934 0 1.01473 0 0 0.11023 0.127091 0 1.016446 0 +H H15 1 0.65183534 0.94840213 0.46024081 1 0 0.110711 0 0.954339 0 0 0.128063 0 1.015518 0 0 0.129282 0 1.014601 0 0 0.110239 0.127038 0 1.016303 0 +H H16 1 0.08868184 0.93011911 0.57480931 1 0 0.091316 0 0.934334 0 0 0.108202 0 0.998448 0 0 0.109262 0 0.997353 0 0 0.104898 0.107411 0 0.99916 0 +H H17 1 0.91131467 0.06989335 0.42519246 1 0 0.091291 0 0.934238 0 0 0.108192 0 0.998325 0 0 0.109252 0 0.99723 0 0 0.104926 0.107394 0 0.999042 0 +H H18 1 0.12744555 0.29666966 0.83811186 1 0 0.076928 0 0.926412 0 0 0.090825 0 0.991896 0 0 0.0926 0 0.988457 0 0 0.12415 0.089438 0 0.994415 0 +H H19 1 0.87254487 0.70334681 0.16188655 1 0 0.076999 0 0.926484 0 0 0.090921 0 0.991884 0 0 0.092698 0 0.988446 0 0 0.124176 0.089532 0 0.994401 0 +H H20 1 0.59611731 0.88893986 0.85351803 1 0 0.082224 0 0.987623 0 0 0.088958 0 1.05763 0 0 0.091773 0 1.057482 0 0 0.088447 0.086562 0 1.058729 0 +H H21 1 0.40387721 0.11105783 0.14646929 1 0 0.082285 0 0.987609 0 0 0.088994 0 1.057641 0 0 0.091811 0 1.057491 0 0 0.088498 0.086599 0 1.058739 0 +H H22 1 0.40720629 0.50274375 0.91648885 1 0 0.075865 0 0.977269 0 0 0.090215 0 1.047735 0 0 0.0911 0 1.047868 0 0 0.085106 0.089511 0 1.047763 0 +H H23 1 0.59276836 0.49725424 0.08353191 1 0 0.075939 0 0.977215 0 0 0.09035 0 1.047626 0 0 0.091232 0 1.047764 0 0 0.085176 0.089648 0 1.047657 0 +H H24 1 0.06168797 0.53756027 0.93766224 1 0 0.070865 0 0.963576 0 0 0.085576 0 1.031458 0 0 0.086401 0 1.031549 0 0 0.086216 0.084976 0 1.031387 0 +H H25 1 0.93829466 0.46244773 0.06236149 1 0 0.070821 0 0.963641 0 0 0.085597 0 1.031459 0 0 0.08642 0 1.031553 0 0 0.086228 0.085002 0 1.03139 0 +H H26 1 0.14036821 0.89239141 0.04165174 1 0 0.122831 0 0.960072 0 0 0.145183 0 1.016633 0 0 0.145723 0 1.018268 0 0 0.09352 0.14482 0 1.015427 0 +H H27 1 0.85963232 0.10761720 0.95834397 1 0 0.12286 0 0.960038 0 0 0.145229 0 1.01655 0 0 0.145769 0 1.018185 0 0 0.09354 0.144864 0 1.015348 0 +H H28 1 0.90183872 0.77907493 0.99843153 1 0 0.102305 0 0.997619 0 0 0.113291 0 1.075065 0 0 0.114903 0 1.074972 0 0 0.079228 0.112187 0 1.074976 0 +H H29 1 0.09820214 0.22093184 0.00157356 1 0 0.102379 0 0.997552 0 0 0.113288 0 1.075072 0 0 0.1149 0 1.07498 0 0 0.079225 0.112188 0 1.074982 0 +H H30 1 0.11830361 0.88013483 0.92241659 1 0 0.116615 0 0.966094 0 0 0.137785 0 1.023915 0 0 0.138897 0 1.024639 0 0 0.091245 0.136797 0 1.023841 0 +H H31 1 0.88169497 0.11987262 0.07758728 1 0 0.116526 0 0.966114 0 0 0.137688 0 1.02393 0 0 0.1388 0 1.024652 0 0 0.091232 0.136702 0 1.023854 0 +H H32 1 0.46320441 0.43622828 0.69198331 1 0 0.298823 0 0.91658 0 0 0.278101 0 0.981084 0 0 0.288826 0 0.972132 0 0 0.314757 0.270795 0 0.98682 0 +H H33 1 0.53684660 0.56376563 0.30801919 1 0 0.298813 0 0.916543 0 0 0.278212 0 0.980894 0 0 0.288923 0 0.971953 0 0 0.314759 0.270909 0 0.986632 0 +H H34 1 0.60746180 0.31724868 0.44906334 1 0 0.407523 0 0.899206 0 0 0.381877 0 0.955723 0 0 0.391384 0 0.941572 0 0 0.287136 0.375209 0 0.965625 0 +H H35 1 0.39252860 0.68277862 0.55094493 1 0 0.407723 0 0.89898 0 0 0.382027 0 0.955536 0 0 0.391532 0 0.941388 0 0 0.287211 0.375361 0 0.965435 0 +H H36 1 0.35031288 0.27119205 0.40312919 1 0 0.40284 0 0.913891 0 0 0.372346 0 0.978275 0 0 0.383365 0 0.962199 0 0 0.27516 0.364533 0 0.989632 0 +H H37 1 0.64974629 0.72878011 0.59686288 1 0 0.402781 0 0.913989 0 0 0.372299 0 0.978349 0 0 0.383317 0 0.962274 0 0 0.275197 0.364484 0 0.989708 0 +C C38 1 0.85343521 0.10762409 0.68656275 1 0 0.134943 0 3.788159 0 0 0.130238 0 4.044387 0 0 0.133375 0 4.061448 0 0 0.066664 0.127315 0 4.032786 0 +C C39 1 0.14658550 0.89238552 0.31344198 1 0 0.13484 0 3.788209 0 0 0.130086 0 4.044479 0 0 0.133221 0 4.061544 0 0 0.066583 0.127158 0 4.032882 0 +C C40 1 0.44902725 0.08716292 0.82725713 1 0 -0.112099 0 3.829067 0 0 -0.138624 0 4.088235 0 0 -0.135448 0 4.111623 0 0 -0.108322 -0.141369 0 4.073178 0 +C C41 1 0.55101552 0.91285293 0.17274433 1 0 -0.112147 0 3.829466 0 0 -0.138657 0 4.088651 0 0 -0.135479 0 4.112034 0 0 -0.108304 -0.141415 0 4.07361 0 +C C42 1 0.11593088 0.53466089 0.75758770 1 0 0.027288 0 3.603011 0 0 0.007155 0 3.843444 0 0 0.00723 0 3.85614 0 0 0.018346 0.007135 0 3.83461 0 +C C43 1 0.88407586 0.46534250 0.24242420 1 0 0.027195 0 3.602756 0 0 0.006825 0 3.84358 0 0 0.006892 0 3.856268 0 0 0.018354 0.006792 0 3.834782 0 +C C44 1 0.01260755 0.60177629 0.67047517 1 0 0.666202 0 3.884952 0 0 0.613185 0 4.196749 0 0 0.645915 0 4.188275 0 0 0.21597 0.591279 0 4.200754 0 +C C45 1 0.98740537 0.39819839 0.32952382 1 0 0.666349 0 3.884452 0 0 0.613302 0 4.196391 0 0 0.646039 0 4.187904 0 0 0.215906 0.591397 0 4.200399 0 +C C46 1 0.47740309 0.20761312 0.77247570 1 0 -0.132026 0 3.864406 0 0 -0.115777 0 4.116245 0 0 -0.132709 0 4.145305 0 0 -0.045922 -0.104828 0 4.097167 0 +C C47 1 0.52257127 0.79238351 0.22750597 1 0 -0.131997 0 3.864801 0 0 -0.115731 0 4.116539 0 0 -0.132671 0 4.145608 0 0 -0.045989 -0.10478 0 4.09746 0 +C C48 1 0.81915668 0.99171260 0.74043950 1 0 -0.159251 0 3.759425 0 0 -0.186068 0 4.018812 0 0 -0.184405 0 4.035552 0 0 -0.105888 -0.186411 0 4.006928 0 +C C49 1 0.18086004 0.00828708 0.25955949 1 0 -0.159231 0 3.759194 0 0 -0.185983 0 4.018583 0 0 -0.184322 0 4.035325 0 0 -0.105923 -0.186327 0 4.0067 0 +C C50 1 0.68586677 0.22295721 0.70082590 1 0 0.279344 0 3.849607 0 0 0.260178 0 4.113829 0 0 0.279112 0 4.124924 0 0 0.098209 0.248554 0 4.105134 0 +C C51 1 0.31411767 0.77703944 0.29915962 1 0 0.279242 0 3.850118 0 0 0.260135 0 4.114255 0 0 0.279075 0 4.125347 0 0 0.098221 0.248509 0 4.105562 0 +C C52 1 0.23759419 0.63965701 0.81693525 1 0 -0.151635 0 3.654704 0 0 -0.195146 0 3.904014 0 0 -0.197326 0 3.917308 0 0 -0.166315 -0.193648 0 3.895801 0 +C C53 1 0.76238240 0.36034017 0.18307470 1 0 -0.15172 0 3.654497 0 0 -0.19501 0 3.903773 0 0 -0.197181 0 3.917065 0 0 -0.166274 -0.193495 0 3.895574 0 +C C54 1 0.21090098 0.01412468 0.59548885 1 0 -0.080538 0 3.606122 0 0 -0.176682 0 3.871693 0 0 -0.170281 0 3.875651 0 0 -0.140875 -0.18085 0 3.868939 0 +C C55 1 0.78908349 0.98588271 0.40451193 1 0 -0.080406 0 3.605389 0 0 -0.176551 0 3.870958 0 0 -0.170155 0 3.874914 0 0 -0.140807 -0.180707 0 3.868186 0 +C C56 1 0.29306946 0.31152059 0.78680504 1 0 0.182797 0 3.645744 0 0 0.125928 0 3.913828 0 0 0.147541 0 3.921237 0 0 0.088491 0.110955 0 3.90931 0 +C C57 1 0.70689882 0.68848294 0.21317928 1 0 0.182652 0 3.645877 0 0 0.125806 0 3.913926 0 0 0.147411 0 3.921344 0 0 0.088377 0.11084 0 3.909402 0 +C C58 1 0.61754952 0.98167263 0.81203853 1 0 -0.103619 0 3.835563 0 0 -0.11777 0 4.098404 0 0 -0.124598 0 4.121465 0 0 -0.118649 -0.113202 0 4.083727 0 +C C59 1 0.38244097 0.01832210 0.18794557 1 0 -0.10366 0 3.835623 0 0 -0.117796 0 4.098455 0 0 -0.124623 0 4.121514 0 0 -0.118699 -0.113227 0 4.083781 0 +C C60 1 0.25676437 0.58250336 0.91330787 1 0 -0.14145 0 3.696692 0 0 -0.179042 0 3.964528 0 0 -0.178795 0 3.977154 0 0 -0.159689 -0.17905 0 3.955439 0 +C C61 1 0.74321029 0.41748086 0.08669973 1 0 -0.141546 0 3.696912 0 0 -0.179412 0 3.96514 0 0 -0.179179 0 3.977785 0 0 -0.159795 -0.179391 0 3.955968 0 +C C62 1 0.10409176 0.82392186 0.98781644 1 0 -0.328759 0 3.666948 0 0 -0.395485 0 3.910545 0 0 -0.396687 0 3.918423 0 0 -0.237401 -0.394458 0 3.905029 0 +C C63 1 0.89595318 0.17607406 0.01218276 1 0 -0.328728 0 3.666861 0 0 -0.39535 0 3.910495 0 0 -0.396548 0 3.918374 0 0 -0.237378 -0.394331 0 3.904984 0 +S S64 1 0.36081608 0.69857659 0.99497316 1 0 -0.031051 0 2.397438 0 0 -0.010047 0 2.755981 0 0 -0.014564 0 2.755824 0 0 -0.0344 -0.006812 0 2.756045 0 +S S65 1 0.63922292 0.30141218 0.00503240 1 0 -0.030989 0 2.397819 0 0 -0.009929 0 2.756384 0 0 -0.014447 0 2.75623 0 0 -0.034398 -0.006695 0 2.756446 0 +N N66 1 0.30273016 0.42721900 0.74045574 1 0 -0.283903 0 3.388507 0 0 -0.215715 0 3.625009 0 0 -0.23357 0 3.635883 0 0 -0.379374 -0.203795 0 3.617734 0 +N N67 1 0.69726631 0.57278767 0.25953403 1 0 -0.284048 0 3.38839 0 0 -0.215871 0 3.624924 0 0 -0.233717 0 3.635812 0 0 -0.379444 -0.203951 0 3.617651 0 +O O68 1 0.72054490 0.33169486 0.65129663 1 0 -0.606435 0 1.964599 0 0 -0.566889 0 2.197806 0 0 -0.588838 0 2.192753 0 0 -0.371487 -0.551646 0 2.200064 0 +O O69 1 0.27947574 0.66831391 0.34869869 1 0 -0.606272 0 1.96502 0 0 -0.566801 0 2.19824 0 0 -0.588729 0 2.193173 0 0 -0.37139 -0.55156 0 2.2005 0 +O O70 1 0.11484750 0.57029740 0.59363598 1 0 -0.751194 0 1.963101 0 0 -0.697042 0 2.200881 0 0 -0.718382 0 2.184149 0 0 -0.427575 -0.681992 0 2.211694 0 +O O71 1 0.88518534 0.42969943 0.40636208 1 0 -0.751409 0 1.963073 0 0 -0.697248 0 2.200929 0 0 -0.718588 0 2.184189 0 0 -0.427726 -0.682195 0 2.211743 0 +O O72 1 0.04226736 0.12588580 0.61651787 1 0 -0.286876 0 2.410489 0 0 -0.212461 0 2.65696 0 0 -0.230046 0 2.661149 0 0 -0.235005 -0.200146 0 2.653745 0 +O O73 1 0.95775336 0.87411986 0.38348426 1 0 -0.286845 0 2.410281 0 0 -0.212426 0 2.656759 0 0 -0.230005 0 2.660944 0 0 -0.234956 -0.200108 0 2.653546 0 +O O74 1 0.83033038 0.68586740 0.68483150 1 0 -0.622032 0 1.972151 0 0 -0.565701 0 2.195079 0 0 -0.591503 0 2.18619 0 0 -0.30983 -0.547201 0 2.199503 0 +O O75 1 0.16968861 0.31410822 0.31517341 1 0 -0.621976 0 1.971778 0 0 -0.56555 0 2.194683 0 0 -0.591355 0 2.185787 0 0 -0.309784 -0.547052 0 2.199105 0 +O O76 1 0.44688728 0.25967608 0.46040465 1 0 -0.885308 0 1.754696 0 0 -0.838867 0 1.91064 0 0 -0.856205 0 1.879642 0 0 -0.670035 -0.826435 0 1.932241 0 +O O77 1 0.55311730 0.74033838 0.53960163 1 0 -0.885463 0 1.754504 0 0 -0.838976 0 1.910641 0 0 -0.856304 0 1.879641 0 0 -0.670126 -0.826541 0 1.932242 0 diff --git a/qmof_database/relaxed_structures/qmof-b965e42.cif b/qmof_database/relaxed_structures/qmof-b965e42.cif new file mode 100644 index 0000000000000000000000000000000000000000..70901598b7544255c390051b57f3bdbbe852b021 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-b965e42.cif @@ -0,0 +1,177 @@ +# generated using pymatgen +data_CuH13C14(NO)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.63396560 +_cell_length_b 14.31369537 +_cell_length_c 24.88496413 +_cell_angle_alpha 89.99982000 +_cell_angle_beta 91.14310901 +_cell_angle_gamma 90.00129336 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH13C14(NO)4 +_chemical_formula_sum 'Cu4 H52 C56 N16 O16' +_cell_volume 1650.27057101 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cu Cu0 1 0.77479982 0.42080589 0.85385764 1 1.085998 -0.578982 0.742375 0.789257 -0.76493 2.275277 -0.578 +Cu Cu1 1 0.72526019 0.92079456 0.64614332 1 1.085955 0.578988 0.742528 0.789423 0.764898 2.27527 0.578 +Cu Cu2 1 0.22521715 0.57920795 0.14614655 1 1.085837 0.578999 0.742487 0.789378 0.764938 2.2754 0.578 +Cu Cu3 1 0.27474605 0.07919971 0.35385721 1 1.086112 -0.578984 0.74249 0.789313 -0.764895 2.275342 -0.578 +H H4 1 0.56331198 0.60674537 0.79515820 1 0.166784 -0.001956 0.127988 0.116984 -0.000932 0.99714 -0.001 +H H5 1 0.93673937 0.10673845 0.70483928 1 0.166755 0.001955 0.128011 0.116994 0.000931 0.997157 0.001 +H H6 1 0.43671167 0.39325728 0.20483477 1 0.166701 0.001956 0.12799 0.116982 0.000932 0.997002 0.001 +H H7 1 0.06321076 0.89326700 0.29516060 1 0.166047 -0.001956 0.128001 0.11703 -0.000932 0.997118 -0.001 +H H8 1 0.59126742 0.65697316 0.69896701 1 0.163514 -0.00093 0.122058 0.111697 -0.000246 1.032362 -0.001 +H H9 1 0.90873992 0.15697668 0.80102938 1 0.16352 0.000931 0.122045 0.111715 0.000247 1.032317 0.001 +H H10 1 0.40874109 0.34302461 0.30102750 1 0.162852 0.000931 0.122047 0.111715 0.000246 1.03237 0.001 +H H11 1 0.09120586 0.84302178 0.19897169 1 0.16274 -0.000931 0.122096 0.111714 -0.000246 1.032198 -0.001 +H H12 1 0.96833311 0.40131810 0.66012395 1 0.097799 -0.001666 0.11638 0.089423 -0.000977 0.999885 -0.001 +H H13 1 0.53171477 0.90130708 0.83987659 1 0.097596 0.001667 0.116345 0.089489 0.000977 0.999889 0.001 +H H14 1 0.03167310 0.59867896 0.33987859 1 0.097817 0.001667 0.116357 0.089472 0.000977 0.999728 0.001 +H H15 1 0.46833675 0.09867392 0.16012614 1 0.09787 -0.001666 0.116347 0.089461 -0.000977 0.999873 -0.001 +H H16 1 0.33461693 0.27476789 0.86071211 1 0.139636 0.000403 0.106636 0.16697 0.000305 1.021742 0.0 +H H17 1 0.16540402 0.77475755 0.63928901 1 0.139099 -0.000402 0.10665 0.167019 -0.000305 1.021859 0.0 +H H18 1 0.66541089 0.72523896 0.13928811 1 0.139165 -0.000403 0.106687 0.167032 -0.000305 1.021681 0.0 +H H19 1 0.83461520 0.22523951 0.36070997 1 0.139267 0.000403 0.106632 0.166972 0.000305 1.021793 0.0 +H H20 1 0.20242220 0.20403709 0.91295231 1 0.05735 0.000193 0.094884 0.140495 8.4e-05 1.019256 0.0 +H H21 1 0.29760463 0.70403291 0.58705057 1 0.057293 -0.000192 0.094894 0.140557 -8.4e-05 1.0192 0.0 +H H22 1 0.79758407 0.79597115 0.08704661 1 0.057362 -0.000192 0.094903 0.14048 -8.4e-05 1.019268 0.0 +H H23 1 0.70241026 0.29596625 0.41294879 1 0.057454 0.000192 0.094928 0.140533 8.4e-05 1.01922 0.0 +H H24 1 0.48959428 0.16292798 0.87309426 1 0.054236 0.000268 0.096408 0.143445 0.000115 1.032504 0.0 +H H25 1 0.01040818 0.66292566 0.62690618 1 0.05421 -0.000268 0.096396 0.143464 -0.000115 1.032582 0.0 +H H26 1 0.51040334 0.83708026 0.12690543 1 0.05415 -0.000268 0.096432 0.143454 -0.000115 1.032476 0.0 +H H27 1 0.98960890 0.33708049 0.37309198 1 0.054297 0.000268 0.096451 0.143471 0.000115 1.032398 0.0 +H H28 1 0.07078344 0.42528889 0.96902310 1 0.127139 -0.00096 0.123552 0.121926 -0.000429 0.999424 -0.001 +H H29 1 0.42924783 0.92529228 0.53098181 1 0.126711 0.00096 0.123552 0.121972 0.000429 0.999192 0.001 +H H30 1 0.92920116 0.57470538 0.03098055 1 0.127093 0.000959 0.123506 0.121834 0.000429 0.999222 0.001 +H H31 1 0.57077564 0.07471178 0.46902040 1 0.126566 -0.000961 0.123523 0.121854 -0.000429 0.999263 -0.001 +H H32 1 0.97138276 0.28460711 0.04337422 1 0.095064 -0.000667 0.1257 0.129754 -0.000264 0.995844 0.0 +H H33 1 0.52861934 0.78460521 0.45662565 1 0.094884 0.000667 0.125713 0.129787 0.000264 0.995765 0.0 +H H34 1 0.02859756 0.71539485 0.95662700 1 0.094862 0.000666 0.125761 0.129906 0.000263 0.9959 0.0 +H H35 1 0.47137182 0.21539396 0.54337320 1 0.094818 -0.000666 0.125713 0.129771 -0.000264 0.995775 0.0 +H H36 1 0.37540591 0.13047163 0.98318196 1 0.083413 -3.1e-05 0.112927 0.097417 -1.5e-05 1.026804 0.0 +H H37 1 0.12462022 0.63047983 0.51681744 1 0.083506 3.1e-05 0.112935 0.097386 1.5e-05 1.026766 0.0 +H H38 1 0.62461768 0.86953033 0.01681422 1 0.083918 3e-05 0.112911 0.097378 1.5e-05 1.02649 0.0 +H H39 1 0.87540325 0.36951724 0.48318517 1 0.083568 -3.1e-05 0.112913 0.097331 -1.5e-05 1.026851 0.0 +H H40 1 0.52009833 0.16584505 0.04634520 1 0.034442 -0.000215 0.113909 0.097711 -0.00012 0.966873 0.0 +H H41 1 0.97993007 0.66584998 0.45365662 1 0.034547 0.000215 0.113887 0.097636 0.000121 0.966739 0.0 +H H42 1 0.47991876 0.83415411 0.95365176 1 0.034469 0.000215 0.113896 0.097637 0.000121 0.966674 0.0 +H H43 1 0.02007399 0.33414988 0.54634511 1 0.034406 -0.000215 0.113895 0.09765 -0.000121 0.966718 0.0 +H H44 1 0.86494382 0.06504624 0.08854089 1 0.050255 -2e-05 0.100592 0.100128 -1.4e-05 1.009243 0.0 +H H45 1 0.63510572 0.56504118 0.41145919 1 0.050273 2e-05 0.10059 0.100189 1.5e-05 1.009126 0.0 +H H46 1 0.13507970 0.93497109 0.91145931 1 0.050297 2e-05 0.100571 0.100146 1.5e-05 1.009292 0.0 +H H47 1 0.36489620 0.43496288 0.58854132 1 0.050125 -2e-05 0.100551 0.100113 -1.5e-05 1.009278 0.0 +H H48 1 0.77688331 0.05982068 0.91519154 1 0.124359 4e-06 0.097349 0.091854 1e-06 1.08807 0.0 +H H49 1 0.72311723 0.55981317 0.58481022 1 0.124322 -4e-06 0.097334 0.091871 -1e-06 1.088046 0.0 +H H50 1 0.22311864 0.94018407 0.08480736 1 0.124447 -4e-06 0.097376 0.091923 -1e-06 1.087966 0.0 +H H51 1 0.27689113 0.44018530 0.41519192 1 0.124342 4e-06 0.097364 0.0919 1e-06 1.087993 0.0 +H H52 1 0.22929720 0.58779485 0.90671618 1 0.069407 -0.011381 0.106056 0.023339 -0.006203 0.993591 -0.007 +H H53 1 0.27083375 0.08778592 0.59329219 1 0.069655 0.011381 0.106069 0.023245 0.006204 0.993716 0.007 +H H54 1 0.77070035 0.41220920 0.09328712 1 0.069588 0.011385 0.106062 0.023356 0.006206 0.993485 0.007 +H H55 1 0.72917035 0.91221184 0.40670712 1 0.069592 -0.011383 0.106077 0.023205 -0.006204 0.99377 -0.007 +C C56 1 0.65018683 0.56017569 0.76493246 1 0.49888 0.001204 0.067822 0.074834 -1.4e-05 3.85605 0.0 +C C57 1 0.84983110 0.06017355 0.73506416 1 0.498306 -0.001205 0.067798 0.074711 1.4e-05 3.855921 0.0 +C C58 1 0.34980009 0.43982766 0.23506236 1 0.498629 -0.001205 0.067824 0.074783 1.4e-05 3.856029 0.0 +C C59 1 0.15014708 0.93982282 0.26493625 1 0.499091 0.001205 0.067881 0.074757 -1.4e-05 3.856142 0.0 +C C60 1 0.66727124 0.58785289 0.71120514 1 0.495923 -0.004996 0.06021 0.057742 -0.003574 3.879082 -0.004 +C C61 1 0.83272270 0.08784963 0.78879132 1 0.49609 0.004996 0.060244 0.057822 0.003574 3.878959 0.004 +C C62 1 0.33273512 0.41214837 0.28878855 1 0.496695 0.004996 0.060231 0.057754 0.003574 3.879227 0.004 +C C63 1 0.16722523 0.91214464 0.21121056 1 0.496594 -0.004994 0.060034 0.057756 -0.003573 3.879071 -0.004 +C C64 1 0.87524117 0.44844527 0.68965763 1 0.491716 -0.003406 0.057241 0.033272 -0.002408 3.948991 -0.002 +C C65 1 0.62477770 0.94843230 0.81033666 1 0.491978 0.003407 0.057156 0.03309 0.002409 3.949153 0.002 +C C66 1 0.12475865 0.55155180 0.31033965 1 0.491646 0.003406 0.057212 0.033172 0.002408 3.948786 0.002 +C C67 1 0.37523930 0.05155219 0.18966552 1 0.49186 -0.003407 0.057096 0.032979 -0.002409 3.949402 -0.002 +C C68 1 0.85669107 0.41894185 0.74278625 1 0.506752 0.001545 0.116159 0.064463 0.000796 3.954485 0.001 +C C69 1 0.64334948 0.91892651 0.75720940 1 0.506277 -0.001546 0.116139 0.064216 -0.000796 3.954483 -0.001 +C C70 1 0.14328930 0.58106780 0.25721255 1 0.506601 -0.001546 0.116035 0.064336 -0.000796 3.954004 -0.001 +C C71 1 0.35665670 0.08106078 0.24279435 1 0.506898 0.001548 0.116268 0.064427 0.000797 3.95456 0.001 +C C72 1 0.95417268 0.32405401 0.76189247 1 1.62914 0.000679 0.201017 0.534375 -0.000941 4.260597 0.001 +C C73 1 0.54580091 0.82404016 0.73810145 1 1.629468 -0.000679 0.201066 0.534574 0.000941 4.260513 -0.001 +C C74 1 0.04580341 0.67595633 0.23810431 1 1.628675 -0.000678 0.201048 0.534632 0.000943 4.260437 -0.001 +C C75 1 0.45420530 0.17594713 0.26190068 1 1.629194 0.000678 0.200978 0.534449 -0.000941 4.260641 0.001 +C C76 1 0.39885358 0.22531330 0.89224506 1 -0.045596 -0.000222 -0.236954 -0.471813 1.6e-05 3.929121 0.0 +C C77 1 0.10116400 0.72530896 0.60775413 1 -0.044933 0.000224 -0.236985 -0.472097 -1.6e-05 3.929411 0.0 +C C78 1 0.60114196 0.77469145 0.10775060 1 -0.044945 0.000224 -0.237051 -0.471957 -1.5e-05 3.92919 0.0 +C C79 1 0.89887460 0.27468811 0.39224774 1 -0.045342 -0.000223 -0.237061 -0.472026 1.6e-05 3.929301 0.0 +C C80 1 0.60846049 0.26976301 0.92995104 1 0.960873 0.000671 0.223834 0.346966 -0.000249 3.921477 0.0 +C C81 1 0.89158042 0.76976869 0.57005212 1 0.960936 -0.00067 0.223835 0.34721 0.000249 3.921364 0.0 +C C82 1 0.39153713 0.73023825 0.07004865 1 0.961299 -0.00067 0.223815 0.347113 0.000249 3.921576 0.0 +C C83 1 0.10843876 0.23023396 0.42994886 1 0.961006 0.000669 0.223824 0.347324 -0.00025 3.921538 0.0 +C C84 1 0.92830566 0.36543819 0.96642534 1 0.382603 -3.5e-05 -0.000282 -0.01851 -0.000399 4.012514 0.0 +C C85 1 0.57173323 0.86543963 0.53357723 1 0.383225 3.3e-05 -0.000277 -0.018432 0.000399 4.01208 0.0 +C C86 1 0.07168760 0.63456796 0.03357674 1 0.382448 3.4e-05 -0.000171 -0.018214 0.000398 4.012006 0.0 +C C87 1 0.42829030 0.13456722 0.46642176 1 0.38358 -3.3e-05 -0.000192 -0.018185 -0.000399 4.012147 0.0 +C C88 1 0.88220741 0.29629430 0.00334116 1 0.336466 -0.002575 -0.006425 -0.122618 -0.001731 3.962843 -0.002 +C C89 1 0.61780844 0.79629353 0.49665915 1 0.336212 0.002574 -0.006448 -0.122688 0.00173 3.962521 0.002 +C C90 1 0.11779455 0.70370836 0.99665693 1 0.336611 0.002573 -0.006421 -0.122734 0.00173 3.962945 0.002 +C C91 1 0.38218706 0.20371402 0.50333852 1 0.335931 -0.002575 -0.006424 -0.122615 -0.001731 3.962496 -0.002 +C C92 1 0.57531023 0.15057119 0.00454686 1 0.330149 -0.001203 -0.046425 -0.106849 -0.000943 3.909421 -0.001 +C C93 1 0.92467388 0.65057129 0.49545840 1 0.329495 0.001204 -0.046389 -0.106643 0.000944 3.909197 0.001 +C C94 1 0.42464415 0.84942728 0.99545665 1 0.32902 0.001203 -0.046342 -0.106567 0.000943 3.909069 0.001 +C C95 1 0.07532587 0.34942089 0.50454250 1 0.330144 -0.001203 -0.046341 -0.106522 -0.000943 3.90936 -0.001 +C C96 1 0.79448187 0.07251459 0.00239667 1 -0.064182 0.000234 -0.016054 0.078341 0.000146 3.98578 0.0 +C C97 1 0.70553147 0.57250608 0.49760444 1 -0.063741 -0.000233 -0.01608 0.078348 -0.000146 3.985779 0.0 +C C98 1 0.20553303 0.92749645 0.99760228 1 -0.063092 -0.000233 -0.016072 0.078203 -0.000145 3.985943 0.0 +C C99 1 0.29444453 0.42748959 0.50239716 1 -0.064281 0.000233 -0.016071 0.078415 0.000146 3.985831 0.0 +C C100 1 0.92299512 0.03676945 0.04941314 1 -0.008772 -0.000265 -0.090974 -0.133247 -0.000188 3.987377 0.0 +C C101 1 0.57704387 0.53677143 0.45058493 1 -0.00893 0.000265 -0.090935 -0.133246 0.000188 3.987082 0.0 +C C102 1 0.07702626 0.96323251 0.95058584 1 -0.008996 0.000265 -0.090989 -0.133266 0.000188 3.987339 0.0 +C C103 1 0.42295378 0.46322285 0.54941314 1 -0.008963 -0.000265 -0.091028 -0.133391 -0.000188 3.987432 0.0 +C C104 1 0.87360815 0.03492100 0.95287763 1 -0.085462 -0.000232 -0.09531 -0.131256 -0.000147 3.980651 0.0 +C C105 1 0.62634969 0.53492626 0.54712239 1 -0.08552 0.000232 -0.095184 -0.131189 0.000147 3.980411 0.0 +C C106 1 0.12641326 0.96507956 0.04711975 1 -0.086444 0.000232 -0.095311 -0.131237 0.000147 3.980698 0.0 +C C107 1 0.37362846 0.46507081 0.45287962 1 -0.085408 -0.000232 -0.095312 -0.131341 -0.000147 3.980459 0.0 +C C108 1 0.35917166 0.53200127 0.88787393 1 1.531496 0.002839 0.12641 0.470295 0.0014 4.255922 0.005 +C C109 1 0.14091881 0.03199896 0.61213075 1 1.530944 -0.002841 0.126326 0.470176 -0.001401 4.256167 -0.005 +C C110 1 0.64081292 0.46800209 0.11213052 1 1.531607 -0.00284 0.126498 0.470374 -0.001402 4.255591 -0.005 +C C111 1 0.85907884 0.96799811 0.38786733 1 1.531006 0.002841 0.126381 0.470358 0.0014 4.256211 0.005 +N N112 1 0.78153983 0.53259026 0.67359900 1 -1.190247 0.002687 -0.292116 -0.209885 0.001836 3.341754 0.002 +N N113 1 0.71848264 0.03258176 0.82639929 1 -1.190126 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-0.334715 0.050187 3.56538 0.062 +N N123 1 0.25846854 0.15189139 0.42128182 1 -1.178606 -0.072897 -0.373751 -0.334758 -0.050184 3.565306 -0.062 +N N124 1 0.67986927 0.23671017 0.98005332 1 -1.218355 -0.002735 -0.244195 -0.020767 -0.001752 3.734608 -0.002 +N N125 1 0.82015638 0.73671491 0.51995104 1 -1.217913 0.002736 -0.244244 -0.020962 0.001753 3.734501 0.002 +N N126 1 0.32011970 0.76328829 0.01994714 1 -1.218476 0.002735 -0.244349 -0.021012 0.001753 3.735001 0.002 +N N127 1 0.17984555 0.26328775 0.48004866 1 -1.217974 -0.002735 -0.244276 -0.021206 -0.001752 3.73493 -0.002 +O O128 1 0.06989819 0.26939409 0.72997088 1 -1.148038 -0.026965 -0.324655 -0.525476 -0.017524 2.053873 -0.022 +O O129 1 0.43003841 0.76938220 0.77001903 1 -1.147962 0.02695 -0.324595 -0.525493 0.017514 2.054105 0.022 +O O130 1 0.93000448 0.73059948 0.27002759 1 -1.147778 0.026932 -0.324503 -0.525494 0.017502 2.054104 0.022 +O O131 1 0.56996354 0.23060090 0.22997947 1 -1.147922 -0.026957 -0.324512 -0.525397 -0.017519 2.053992 -0.022 +O O132 1 0.90238805 0.30761348 0.81201239 1 -1.10169 -0.102296 -0.318794 -0.526373 -0.067369 2.307649 -0.093 +O O133 1 0.59765561 0.80760657 0.68798308 1 -1.101917 0.102289 -0.318798 -0.52642 0.067363 2.307688 0.093 +O O134 1 0.09764202 0.69238638 0.18798302 1 -1.101744 0.102282 -0.318817 -0.526408 0.067357 2.307592 0.093 +O O135 1 0.40235495 0.19239329 0.31201746 1 -1.102022 -0.102298 -0.318826 -0.526413 -0.067367 2.307731 -0.093 +O O136 1 0.23345573 0.46537656 0.86429845 1 -1.179006 -0.003526 -0.334013 -0.562455 -0.002249 2.414448 -0.006 +O O137 1 0.26660863 0.96536141 0.63570050 1 -1.179386 0.003536 -0.334053 -0.562362 0.002256 2.414201 0.006 +O O138 1 0.76655270 0.53463378 0.13570008 1 -1.179255 0.003537 -0.334093 -0.562583 0.002256 2.41413 0.006 +O O139 1 0.73339770 0.03463217 0.36429480 1 -1.179433 -0.003534 -0.334122 -0.562459 -0.002255 2.414203 -0.006 +O O140 1 0.63380596 0.54030900 0.89170935 1 -1.104923 -0.112912 -0.336258 -0.50869 -0.074928 2.265893 -0.101 +O O141 1 0.86628809 0.04031396 0.60829889 1 -1.104307 0.112906 -0.33619 -0.508653 0.074924 2.266025 0.101 +O O142 1 0.36618290 0.45969087 0.10829713 1 -1.104933 0.112909 -0.336311 -0.508739 0.074924 2.265919 0.101 +O O143 1 0.13370522 0.95968101 0.39169998 1 -1.104283 -0.112911 -0.336183 -0.508669 -0.074925 2.266126 -0.101 diff --git a/qmof_database/relaxed_structures/qmof-c79fd59.cif b/qmof_database/relaxed_structures/qmof-c79fd59.cif new file mode 100644 index 0000000000000000000000000000000000000000..634e413dd1898ff9b91ba8a92fed30ef8871fe50 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-c79fd59.cif @@ -0,0 +1,117 @@ +# generated using pymatgen +data_ZnH14C11S(NO)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.99200805 +_cell_length_b 9.37782194 +_cell_length_c 10.05422742 +_cell_angle_alpha 96.94318086 +_cell_angle_beta 88.12331372 +_cell_angle_gamma 98.46219002 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH14C11S(NO)4 +_chemical_formula_sum 'Zn2 H28 C22 S2 N8 O8' +_cell_volume 739.78505592 +_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 0.15559733 0.34472672 0.32529368 1 0 0.925094 0 1.956459 0 0 0.742446 0 2.443285 0 0 0.788737 0 2.389882 0 0 0.612003 0.710361 0 2.480196 0 +Zn Zn1 1 0.84440108 0.65527499 0.67470427 1 0 0.925137 0 1.956314 0 0 0.742488 0 2.443133 0 0 0.788791 0 2.389727 0 0 0.611992 0.710406 0 2.480049 0 +H H2 1 0.83677199 0.02184469 0.67822135 1 0 0.351173 0 0.914093 0 0 0.321238 0 0.99805 0 0 0.331114 0 0.98852 0 0 0.2991 0.314166 0 1.00484 0 +H H3 1 0.16322544 0.97815159 0.32177611 1 0 0.351127 0 0.914063 0 0 0.321184 0 0.998031 0 0 0.331057 0 0.988507 0 0 0.299065 0.314112 0 1.004818 0 +H H4 1 0.96913596 0.17767097 0.74925476 1 0 0.336412 0 0.856261 0 0 0.331184 0 0.897613 0 0 0.337131 0 0.893853 0 0 0.324304 0.326781 0 0.900811 0 +H H5 1 0.03086894 0.82231883 0.25074700 1 0 0.336415 0 0.856386 0 0 0.331189 0 0.897713 0 0 0.337134 0 0.893953 0 0 0.324316 0.326784 0 0.900912 0 +H H6 1 0.85180076 0.16175653 0.35416621 1 0 0.290054 0 0.964253 0 0 0.262884 0 1.042357 0 0 0.27391 0 1.033075 0 0 0.296772 0.254869 0 1.04933 0 +H H7 1 0.14820704 0.83824185 0.64583231 1 0 0.289996 0 0.964414 0 0 0.262768 0 1.042578 0 0 0.273791 0 1.033317 0 0 0.29676 0.254754 0 1.049546 0 +H H8 1 0.70649391 0.95811872 0.24723152 1 0 0.090994 0 0.925964 0 0 0.102312 0 0.98759 0 0 0.106164 0 0.983291 0 0 0.121686 0.099642 0 0.99011 0 +H H9 1 0.29352053 0.04188823 0.75276472 1 0 0.09098 0 0.925931 0 0 0.102306 0 0.987532 0 0 0.106142 0 0.983233 0 0 0.121707 0.099639 0 0.990053 0 +H H10 1 0.51721447 0.79889451 0.56299455 1 0 0.12542 0 0.938765 0 0 0.131147 0 1.004492 0 0 0.135124 0 1.0025 0 0 0.112559 0.12827 0 1.006057 0 +H H11 1 0.48280842 0.20110361 0.43699880 1 0 0.125345 0 0.93881 0 0 0.131092 0 1.004501 0 0 0.135067 0 1.002512 0 0 0.112567 0.128217 0 1.006078 0 +H H12 1 0.31926662 0.56668534 0.54968436 1 0 0.087013 0 0.939389 0 0 0.09828 0 0.998894 0 0 0.100561 0 0.99752 0 0 0.11298 0.096768 0 0.99975 0 +H H13 1 0.68075840 0.43331055 0.45030778 1 0 0.086903 0 0.939509 0 0 0.098286 0 0.998862 0 0 0.10056 0 0.997506 0 0 0.113016 0.096796 0 0.999663 0 +H H14 1 0.38095964 0.49080035 0.13762107 1 0 0.096188 0 0.955572 0 0 0.104402 0 1.017246 0 0 0.107104 0 1.014783 0 0 0.122993 0.102218 0 1.019419 0 +H H15 1 0.61902521 0.50921549 0.86237234 1 0 0.096263 0 0.955551 0 0 0.104532 0 1.017148 0 0 0.107237 0 1.014679 0 0 0.123028 0.102354 0 1.019303 0 +H H16 1 0.57622322 0.72622467 0.13083867 1 0 0.122665 0 0.985716 0 0 0.126968 0 1.054005 0 0 0.131597 0 1.051408 0 0 0.106717 0.123508 0 1.056444 0 +H H17 1 0.42377948 0.27377901 0.86915244 1 0 0.1226 0 0.985627 0 0 0.126926 0 1.05392 0 0 0.131589 0 1.051283 0 0 0.106721 0.123469 0 1.056358 0 +H H18 1 0.63940740 0.33059635 0.05139533 1 0 0.134246 0 0.964061 0 0 0.151172 0 1.026608 0 0 0.152816 0 1.027369 0 0 0.091808 0.149747 0 1.026441 0 +H H19 1 0.36058312 0.66941749 0.94860779 1 0 0.134254 0 0.964138 0 0 0.151117 0 1.026766 0 0 0.152761 0 1.027526 0 0 0.091723 0.149694 0 1.026597 0 +H H20 1 0.83793354 0.38634414 0.96892385 1 0 0.1407 0 0.938064 0 0 0.158417 0 0.999465 0 0 0.161487 0 0.998049 0 0 0.096594 0.15619 0 1.000535 0 +H H21 1 0.16205904 0.61366111 0.03108444 1 0 0.140688 0 0.938025 0 0 0.158412 0 0.999423 0 0 0.161481 0 0.998009 0 0 0.096578 0.156183 0 1.000494 0 +H H22 1 0.75752013 0.50799119 0.09151214 1 0 0.137734 0 0.941342 0 0 0.158099 0 0.99951 0 0 0.160495 0 0.999009 0 0 0.096913 0.15617 0 1.000242 0 +H H23 1 0.24248487 0.49201403 0.90849998 1 0 0.137755 0 0.941353 0 0 0.158182 0 0.999435 0 0 0.16058 0 0.998926 0 0 0.096971 0.156248 0 1.000176 0 +H H24 1 0.35256129 0.99011561 0.96785662 1 0 0.132073 0 0.963626 0 0 0.149699 0 1.026577 0 0 0.15174 0 1.026081 0 0 0.09474 0.14825 0 1.026989 0 +H H25 1 0.64743580 0.00989397 0.03215300 1 0 0.132143 0 0.963539 0 0 0.149788 0 1.026487 0 0 0.151827 0 1.025995 0 0 0.09479 0.148337 0 1.026898 0 +H H26 1 0.15588773 0.93370518 0.04498795 1 0 0.132754 0 0.930302 0 0 0.156462 0 0.980754 0 0 0.158742 0 0.980341 0 0 0.099872 0.154886 0 0.981157 0 +H H27 1 0.84410967 0.06628469 0.95501390 1 0 0.132718 0 0.930347 0 0 0.156449 0 0.980771 0 0 0.158729 0 0.980359 0 0 0.099871 0.154867 0 0.98118 0 +H H28 1 0.34511449 0.92819930 0.12978038 1 0 0.129953 0 0.95048 0 0 0.150001 0 1.010515 0 0 0.151893 0 1.011045 0 0 0.095349 0.148534 0 1.010525 0 +H H29 1 0.65488179 0.07180596 0.87022985 1 0 0.130057 0 0.950463 0 0 0.150104 0 1.010477 0 0 0.152003 0 1.011001 0 0 0.095439 0.14864 0 1.010488 0 +C C30 1 0.92906146 0.17986460 0.55393467 1 0 0.506636 0 3.830168 0 0 0.456185 0 4.135372 0 0 0.484872 0 4.141349 0 0 0.251729 0.436794 0 4.130588 0 +C C31 1 0.07094841 0.82013163 0.44606563 1 0 0.50691 0 3.829919 0 0 0.456315 0 4.135268 0 0 0.485012 0 4.141246 0 0 0.251751 0.436924 0 4.130484 0 +C C32 1 0.67539100 0.91824557 0.34471135 1 0 0.039091 0 3.640353 0 0 0.000101 0 3.91277 0 0 0.006628 0 3.920157 0 0 0.05967 -0.002502 0 3.906725 0 +C C33 1 0.32462082 0.08175376 0.65528324 1 0 0.038981 0 3.640405 0 0 -2.8e-05 0 3.912842 0 0 0.006536 0 3.920171 0 0 0.059629 -0.002632 0 3.9068 0 +C C34 1 0.56081081 0.78308515 0.34722558 1 0 0.104663 0 3.812532 0 0 0.117226 0 4.054241 0 0 0.121805 0 4.074877 0 0 0.007997 0.114139 0 4.04036 0 +C C35 1 0.43920024 0.21691627 0.65276522 1 0 0.104895 0 3.812621 0 0 0.117524 0 4.054238 0 0 0.122101 0 4.074879 0 0 0.008138 0.114436 0 4.040362 0 +C C36 1 0.48887326 0.73497806 0.46649281 1 0 -0.140303 0 3.674942 0 0 -0.165596 0 3.934591 0 0 -0.172231 0 3.954105 0 0 -0.079923 -0.161585 0 3.921987 0 +C C37 1 0.51114315 0.26502553 0.53350013 1 0 -0.140289 0 3.674955 0 0 -0.165614 0 3.93465 0 0 -0.172249 0 3.954164 0 0 -0.080006 -0.16162 0 3.92204 0 +C C38 1 0.37960317 0.60537480 0.45935711 1 0 0.118601 0 3.717817 0 0 0.087187 0 3.972544 0 0 0.094184 0 3.990644 0 0 0.038221 0.082386 0 3.960447 0 +C C39 1 0.62041820 0.39461457 0.54063248 1 0 0.118833 0 3.717529 0 0 0.087341 0 3.972257 0 0 0.094335 0 3.990351 0 0 0.038287 0.082548 0 3.96017 0 +C C40 1 0.41326242 0.56491038 0.22808769 1 0 0.146987 0 3.660919 0 0 0.11644 0 3.90677 0 0 0.124893 0 3.923442 0 0 0.051355 0.110901 0 3.895502 0 +C C41 1 0.58673717 0.43509652 0.77190077 1 0 0.14695 0 3.661029 0 0 0.11638 0 3.906805 0 0 0.124834 0 3.923487 0 0 0.0514 0.110845 0 3.895537 0 +C C42 1 0.52093095 0.69512483 0.22603306 1 0 -0.169599 0 3.683954 0 0 -0.188948 0 3.932889 0 0 -0.197821 0 3.953242 0 0 -0.08189 -0.18314 0 3.919647 0 +C C43 1 0.47907748 0.30487544 0.77395370 1 0 -0.169674 0 3.683981 0 0 -0.189106 0 3.932948 0 0 -0.198007 0 3.953286 0 0 -0.082031 -0.183299 0 3.919707 0 +C C44 1 0.86162233 0.33782953 0.17000042 1 0 0.748688 0 3.841506 0 0 0.710052 0 4.130462 0 0 0.744089 0 4.122474 0 0 0.206104 0.686926 0 4.135034 0 +C C45 1 0.13836811 0.66216374 0.83000481 1 0 0.748562 0 3.841219 0 0 0.710017 0 4.130081 0 0 0.744051 0 4.122098 0 0 0.206117 0.686894 0 4.134645 0 +C C46 1 0.76619542 0.39237660 0.06405142 1 0 -0.461922 0 3.659595 0 0 -0.535528 0 3.888701 0 0 -0.543815 0 3.892732 0 0 -0.250888 -0.529381 0 3.885906 0 +C C47 1 0.23379535 0.60762536 0.93595459 1 0 -0.461923 0 3.659718 0 0 -0.535545 0 3.888781 0 0 -0.543828 0 3.892815 0 0 -0.250839 -0.529395 0 3.88598 0 +C C48 1 0.27575332 0.14333819 0.12929270 1 0 0.736602 0 3.838509 0 0 0.697318 0 4.128764 0 0 0.730227 0 4.121944 0 0 0.204079 0.674765 0 4.132606 0 +C C49 1 0.72421760 0.85665867 0.87071905 1 0 0.736247 0 3.83955 0 0 0.697167 0 4.129504 0 0 0.730081 0 4.122679 0 0 0.203964 0.674614 0 4.133345 0 +C C50 1 0.28497117 0.99037160 0.06401238 1 0 -0.451606 0 3.668019 0 0 -0.52606 0 3.898032 0 0 -0.533463 0 3.902262 0 0 -0.248226 -0.520768 0 3.895203 0 +C C51 1 0.71501966 0.00963030 0.93599064 1 0 -0.45164 0 3.668161 0 0 -0.526192 0 3.898098 0 0 -0.533602 0 3.902324 0 0 -0.2484 -0.520897 0 3.895277 0 +S S52 1 0.05956675 0.33988999 0.54645802 1 0 -0.432686 0 2.152045 0 0 -0.403529 0 2.538746 0 0 -0.425832 0 2.527917 0 0 -0.156174 -0.38908 0 2.547712 0 +S S53 1 0.94043969 0.66010854 0.45354651 1 0 -0.432762 0 2.152081 0 0 -0.403607 0 2.538897 0 0 -0.425891 0 2.528031 0 0 -0.156159 -0.389163 0 2.547863 0 +N N54 1 0.90111183 0.12508241 0.67021965 1 0 -0.633138 0 3.131888 0 0 -0.595537 0 3.375259 0 0 -0.616943 0 3.372008 0 0 -0.552562 -0.58157 0 3.378058 0 +N N55 1 0.09889690 0.87490726 0.32977807 1 0 -0.63324 0 3.131798 0 0 -0.595592 0 3.375252 0 0 -0.616995 0 3.371998 0 0 -0.552593 -0.581624 0 3.378051 0 +N N56 1 0.84940729 0.10931235 0.44307634 1 0 -0.304327 0 3.439718 0 0 -0.23791 0 3.684391 0 0 -0.261946 0 3.700444 0 0 -0.280607 -0.221154 0 3.673307 0 +N N57 1 0.15059942 0.89068717 0.55692429 1 0 -0.304334 0 3.439945 0 0 -0.237767 0 3.684605 0 0 -0.261828 0 3.70068 0 0 -0.280542 -0.221013 0 3.673525 0 +N N58 1 0.74150912 0.98612435 0.45474615 1 0 -0.110397 0 3.07659 0 0 -0.089457 0 3.357673 0 0 -0.091301 0 3.373856 0 0 -0.193368 -0.088905 0 3.346387 0 +N N59 1 0.25849585 0.01387181 0.54524922 1 0 -0.110375 0 3.076678 0 0 -0.089476 0 3.357731 0 0 -0.091312 0 3.373915 0 0 -0.193393 -0.088923 0 3.346444 0 +N N60 1 0.34197745 0.52076775 0.34235647 1 0 -0.329292 0 3.299872 0 0 -0.241543 0 3.572111 0 0 -0.260373 0 3.585844 0 0 -0.333364 -0.228587 0 3.562732 0 +N N61 1 0.65802231 0.47923383 0.65763648 1 0 -0.329469 0 3.299832 0 0 -0.241714 0 3.572109 0 0 -0.260547 0 3.585843 0 0 -0.333447 -0.228761 0 3.562732 0 +O O62 1 0.79411224 0.22948986 0.22634331 1 0 -0.649768 0 1.945985 0 0 -0.599312 0 2.168146 0 0 -0.623872 0 2.158376 0 0 -0.334065 -0.581999 0 2.174493 0 +O O63 1 0.20588053 0.77050094 0.77364972 1 0 -0.649625 0 1.945858 0 0 -0.599176 0 2.167981 0 0 -0.623733 0 2.158213 0 0 -0.333998 -0.581868 0 2.174336 0 +O O64 1 0.01018501 0.40768864 0.19552523 1 0 -0.654102 0 2.073742 0 0 -0.580793 0 2.344708 0 0 -0.610446 0 2.331221 0 0 -0.337985 -0.559911 0 2.353298 0 +O O65 1 0.98980382 0.59231019 0.80448550 1 0 -0.654117 0 2.073439 0 0 -0.580846 0 2.344368 0 0 -0.610496 0 2.330887 0 0 -0.338084 -0.559965 0 2.352958 0 +O O66 1 0.31437689 0.25009619 0.06614631 1 0 -0.616349 0 1.910899 0 0 -0.566806 0 2.123051 0 0 -0.5899 0 2.114828 0 0 -0.31666 -0.550482 0 2.128735 0 +O O67 1 0.68559843 0.74990513 0.93387276 1 0 -0.616171 0 1.911197 0 0 -0.566696 0 2.123227 0 0 -0.58978 0 2.114995 0 0 -0.316547 -0.550372 0 2.128907 0 +O O68 1 0.22078795 0.15242170 0.25400532 1 0 -0.680201 0 2.057914 0 0 -0.598179 0 2.328656 0 0 -0.627368 0 2.312125 0 0 -0.337842 -0.577195 0 2.338952 0 +O O69 1 0.77917330 0.84756975 0.74600306 1 0 -0.680189 0 2.058491 0 0 -0.598228 0 2.329099 0 0 -0.627438 0 2.312599 0 0 -0.337781 -0.577243 0 2.339395 0 diff --git a/qmof_database/relaxed_structures/qmof-c8a0720.cif b/qmof_database/relaxed_structures/qmof-c8a0720.cif new file mode 100644 index 0000000000000000000000000000000000000000..c10df574392141a280175747050c3b16d1c8bd6e --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-c8a0720.cif @@ -0,0 +1,162 @@ +# generated using pymatgen +data_ZnH20C22(N3O4)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.97012297 +_cell_length_b 11.30627545 +_cell_length_c 13.97800000 +_cell_angle_alpha 73.63489478 +_cell_angle_beta 69.70086461 +_cell_angle_gamma 67.97289761 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH20C22(N3O4)2 +_chemical_formula_sum 'Zn2 H40 C44 N12 O16' +_cell_volume 1348.94151563 +_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 +Zn Zn0 1 0.34840090 0.79706920 0.43653604 1 0 0.982385 0 1.818308 0 0 0.793142 0 2.266645 0 0 0.844061 0 2.214176 0 1.304929 0 0.6837 0.757507 0 2.302714 0 +Zn Zn1 1 0.65159598 0.20293046 0.56346595 1 0 0.982367 0 1.818366 0 0 0.793141 0 2.266689 0 0 0.844065 0 2.214218 0 1.304961 0 0.683695 0.757504 0 2.302757 0 +H H2 1 0.43895608 0.06536320 0.78098113 1 0 0.298 0 0.931619 0 0 0.275919 0 1.004533 0 0 0.284441 0 0.997547 0 0.509898 0 0.304767 0.26995 0 1.009334 0 +H H3 1 0.56104080 0.93463646 0.21901872 1 0 0.298124 0 0.931624 0 0 0.275966 0 1.004622 0 0 0.284489 0 0.997634 0 0.509888 0 0.304765 0.269997 0 1.009424 0 +H H4 1 0.12186290 0.03162301 0.51735910 1 0 0.095796 0 0.944093 0 0 0.100193 0 1.013958 0 0 0.103197 0 1.011045 0 0.149583 0 0.120437 0.098099 0 1.015681 0 +H H5 1 0.87813649 0.96837858 0.48264040 1 0 0.095803 0 0.944117 0 0 0.10019 0 1.014005 0 0 0.103199 0 1.011076 0 0.149589 0 0.120424 0.098094 0 1.01573 0 +H H6 1 0.49856760 0.77339845 0.60776311 1 0 0.079415 0 0.954885 0 0 0.08774 0 1.017621 0 0 0.089755 0 1.016474 0 0.096363 0 0.117443 0.086163 0 1.018598 0 +H H7 1 0.50143177 0.22660023 0.39223849 1 0 0.079424 0 0.954912 0 0 0.087752 0 1.017638 0 0 0.089769 0 1.016491 0 0.096436 0 0.117446 0.086174 0 1.018616 0 +H H8 1 0.06702368 0.16618261 0.64966160 1 0 0.112707 0 0.955689 0 0 0.122149 0 1.016732 0 0 0.125583 0 1.014968 0 0.092765 0 0.114776 0.119559 0 1.0184 0 +H H9 1 0.93297537 0.83381995 0.35033634 1 0 0.112765 0 0.955628 0 0 0.12215 0 1.016729 0 0 0.125587 0 1.014965 0 0.092787 0 0.114771 0.11956 0 1.018395 0 +H H10 1 0.45494525 0.89108360 0.74493671 1 0 0.114026 0 0.956721 0 0 0.119766 0 1.023207 0 0 0.12417 0 1.020214 0 0.108704 0 0.111174 0.116692 0 1.025216 0 +H H11 1 0.54505484 0.10891605 0.25506449 1 0 0.114031 0 0.95674 0 0 0.119765 0 1.023225 0 0 0.124169 0 1.020235 0 0.108735 0 0.111183 0.116691 0 1.025234 0 +H H12 1 0.10312536 0.31113432 0.90728057 1 0 0.118042 0 0.978357 0 0 0.128182 0 1.034699 0 0 0.131951 0 1.032613 0 0.118878 0 0.106926 0.125567 0 1.036116 0 +H H13 1 0.89687875 0.68887502 0.09271814 1 0 0.118031 0 0.978367 0 0 0.128187 0 1.034682 0 0 0.131958 0 1.03259 0 0.118817 0 0.106887 0.125571 0 1.036102 0 +H H14 1 0.56094695 0.07177191 0.88980043 1 0 0.111006 0 0.943007 0 0 0.121756 0 1.001693 0 0 0.124467 0 1.001409 0 0.101009 0 0.107336 0.119849 0 1.00183 0 +H H15 1 0.43905305 0.92821903 0.11020279 1 0 0.110922 0 0.943126 0 0 0.121699 0 1.001773 0 0 0.12441 0 1.001489 0 0.101309 0 0.107342 0.119791 0 1.001911 0 +H H16 1 0.12265505 0.43799747 0.01842390 1 0 0.088144 0 0.954047 0 0 0.102247 0 1.009629 0 0 0.104563 0 1.008728 0 0.050006 0 0.102006 0.100651 0 1.010108 0 +H H17 1 0.87736327 0.56200800 0.98157218 1 0 0.088162 0 0.954047 0 0 0.102239 0 1.009633 0 0 0.104587 0 1.008696 0 0.049813 0 0.10203 0.100643 0 1.01011 0 +H H18 1 0.57945574 0.19586382 0.00235019 1 0 0.100176 0 0.927012 0 0 0.114383 0 0.978014 0 0 0.117061 0 0.977039 0 0.070196 0 0.108378 0.112569 0 0.978564 0 +H H19 1 0.42055564 0.80412517 0.99764921 1 0 0.100192 0 0.927088 0 0 0.11443 0 0.978043 0 0 0.11711 0 0.977067 0 0.070514 0 0.108403 0.112616 0 0.978593 0 +H H20 1 0.14575161 0.68483349 0.19620010 1 0 0.127991 0 0.974089 0 0 0.136325 0 1.034575 0 0 0.140533 0 1.032147 0 0.153975 0 0.110374 0.133268 0 1.036554 0 +H H21 1 0.85425018 0.31515842 0.80380173 1 0 0.127969 0 0.974045 0 0 0.136304 0 1.034535 0 0 0.140512 0 1.032107 0 0.153626 0 0.110325 0.133249 0 1.036509 0 +H H22 1 0.59580202 0.43812925 0.20789849 1 0 0.108114 0 0.934916 0 0 0.121461 0 0.987328 0 0 0.124713 0 0.986685 0 0.088469 0 0.109955 0.119095 0 0.98801 0 +H H23 1 0.40420443 0.56186459 0.79210604 1 0 0.10812 0 0.934948 0 0 0.121469 0 0.987349 0 0 0.124722 0 0.986704 0 0.088601 0 0.109932 0.119099 0 0.988029 0 +H H24 1 0.15948189 0.81111623 0.30984939 1 0 0.078502 0 0.964417 0 0 0.086067 0 1.031766 0 0 0.088342 0 1.029239 0 0.120426 0 0.115822 0.084205 0 1.033929 0 +H H25 1 0.84051461 0.18888149 0.69015100 1 0 0.0785 0 0.964394 0 0 0.086072 0 1.031749 0 0 0.08835 0 1.029217 0 0.120406 0 0.115823 0.084209 0 1.033913 0 +H H26 1 0.58877170 0.57749102 0.32023521 1 0 0.072703 0 0.956593 0 0 0.080213 0 1.025776 0 0 0.08191 0 1.023681 0 0.119206 0 0.114415 0.079001 0 1.027265 0 +H H27 1 0.41121880 0.42251154 0.67976770 1 0 0.072709 0 0.956552 0 0 0.080206 0 1.025774 0 0 0.081905 0 1.023678 0 0.119083 0 0.114399 0.078994 0 1.027263 0 +H H28 1 0.21904059 0.64988403 0.63356956 1 0 0.039057 0 0.929273 0 0 0.051066 0 0.996153 0 0 0.052561 0 0.991311 0 0.063514 0 0.122737 0.049367 0 1.000432 0 +H H29 1 0.78096091 0.35011465 0.36643008 1 0 0.038994 0 0.929404 0 0 0.051003 0 0.99628 0 0 0.052498 0 0.991438 0 0.063494 0 0.122707 0.049308 0 1.000551 0 +H H30 1 0.12565054 0.51655695 0.75602571 1 0 0.095044 0 0.944932 0 0 0.114642 0 1.011012 0 0 0.115003 0 1.011286 0 0.032197 0 0.105725 0.114378 0 1.010805 0 +H H31 1 0.87434631 0.48343980 0.24397409 1 0 0.094983 0 0.944939 0 0 0.114577 0 1.011019 0 0 0.114935 0 1.011296 0 0.032126 0 0.105717 0.114314 0 1.010813 0 +H H32 1 0.05079513 0.43402667 0.70585860 1 0 0.108517 0 0.936767 0 0 0.123633 0 1.006357 0 0 0.124796 0 1.00577 0 0.081036 0 0.104824 0.122701 0 1.006903 0 +H H33 1 0.94919926 0.56597396 0.29413807 1 0 0.108461 0 0.936769 0 0 0.123601 0 1.00632 0 0 0.124764 0 1.005733 0 0.080713 0 0.104813 0.122671 0 1.006865 0 +H H34 1 0.92677370 0.54713639 0.79042552 1 0 0.099678 0 0.953404 0 0 0.117844 0 1.020098 0 0 0.118454 0 1.020867 0 0.066126 0 0.101629 0.117394 0 1.019541 0 +H H35 1 0.07321748 0.45286424 0.20957265 1 0 0.099681 0 0.953399 0 0 0.11784 0 1.020093 0 0 0.11845 0 1.02086 0 0.066167 0 0.101646 0.117391 0 1.019537 0 +H H36 1 0.90226036 0.73981330 0.53057660 1 0 0.105503 0 0.967703 0 0 0.123101 0 1.035598 0 0 0.123862 0 1.035651 0 0.095405 0 0.107506 0.122412 0 1.035772 0 +H H37 1 0.09773976 0.26018926 0.46942035 1 0 0.10552 0 0.967606 0 0 0.123111 0 1.035507 0 0 0.123873 0 1.035558 0 0.095171 0 0.107513 0.122422 0 1.035682 0 +H H38 1 0.78948497 0.69154063 0.65679078 1 0 0.101052 0 0.936045 0 0 0.120528 0 1.000396 0 0 0.120565 0 1.001418 0 0.064991 0 0.102772 0.120371 0 0.999779 0 +H H39 1 0.21051159 0.30846290 0.34320684 1 0 0.101039 0 0.936039 0 0 0.120513 0 1.000398 0 0 0.120552 0 1.001417 0 0.064994 0 0.102766 0.120355 0 0.999783 0 +H H40 1 0.89833915 0.57643486 0.57190763 1 0 0.108838 0 0.938769 0 0 0.129495 0 1.000101 0 0 0.130172 0 0.999756 0 0.08855 0 0.105489 0.128738 0 1.000818 0 +H H41 1 0.10166134 0.42356964 0.42808807 1 0 0.108824 0 0.938757 0 0 0.12947 0 1.000105 0 0 0.130139 0 0.999769 0 0.08859 0 0.105478 0.128714 0 1.000817 0 +C C42 1 0.19442846 0.00560156 0.56798373 1 0 0.136644 0 3.662721 0 0 0.105163 0 3.915619 0 0 0.112164 0 3.932479 0 0.435469 0 0.05063 0.100837 0 3.903606 0 +C C43 1 0.80557235 0.99439906 0.43201564 1 0 0.13668 0 3.662723 0 0 0.105198 0 3.915597 0 0 0.112198 0 3.932462 0 0.435431 0 0.050705 0.100872 0 3.903584 0 +C C44 1 0.40370806 0.86102353 0.61882867 1 0 0.128789 0 3.696381 0 0 0.098612 0 3.944975 0 0 0.10491 0 3.963715 0 0.507289 0 0.044129 0.09436 0 3.932505 0 +C C45 1 0.59629455 0.13897807 0.38117003 1 0 0.128779 0 3.696397 0 0 0.098604 0 3.944987 0 0 0.104903 0 3.963727 0 0.507235 0 0.044149 0.094352 0 3.932519 0 +C C46 1 0.16303350 0.07892962 0.64218568 1 0 -0.107207 0 3.683308 0 0 -0.131144 0 3.930737 0 0 -0.135872 0 3.94925 0 0.074995 0 -0.070468 -0.128314 0 3.918663 0 +C C47 1 0.83696589 0.92107197 0.35781382 1 0 -0.107301 0 3.68343 0 0 -0.131182 0 3.930809 0 0 -0.135916 0 3.949326 0 0.074981 0 -0.070475 -0.12835 0 3.918732 0 +C C48 1 0.37825903 0.92808144 0.69613037 1 0 -0.126649 0 3.700655 0 0 -0.147724 0 3.946885 0 0 -0.1528 0 3.965866 0 -0.0456 0 -0.078508 -0.144381 0 3.934128 0 +C C49 1 0.62174355 0.07191725 0.30386973 1 0 -0.126698 0 3.700678 0 0 -0.147782 0 3.946894 0 0 -0.152859 0 3.965869 0 -0.045614 0 -0.078536 -0.144439 0 3.934136 0 +C C50 1 0.25604068 0.04123898 0.70761853 1 0 0.015696 0 3.721769 0 0 0.032128 0 3.951732 0 0 0.03166 0 3.971438 0 -0.04598 0 0.013308 0.032415 0 3.938662 0 +C C51 1 0.74396334 0.95876165 0.29238076 1 0 0.015752 0 3.72195 0 0 0.03223 0 3.951811 0 0 0.031766 0 3.971504 0 -0.045994 0 0.013283 0.032518 0 3.938739 0 +C C52 1 0.21591692 0.12403281 0.78680096 1 0 0.546941 0 3.80627 0 0 0.503532 0 4.088764 0 0 0.532532 0 4.086462 0 1.432471 0 0.247175 0.483803 0 4.089988 0 +C C53 1 0.78408285 0.87597072 0.21320015 1 0 0.546808 0 3.806406 0 0 0.503384 0 4.088888 0 0 0.53239 0 4.086581 0 1.432439 0 0.247091 0.483655 0 4.090112 0 +C C54 1 0.33172468 0.18544846 0.88900880 1 0 0.27454 0 3.756166 0 0 0.270222 0 4.001507 0 0 0.27956 0 4.023187 0 0.340344 0 0.107312 0.263791 0 3.986729 0 +C C55 1 0.66827865 0.81455410 0.11098951 1 0 0.27453 0 3.75632 0 0 0.270126 0 4.001748 0 0 0.279466 0 4.023426 0 0.340547 0 0.107274 0.263695 0 3.98697 0 +C C56 1 0.20697675 0.28790058 0.92742563 1 0 -0.171715 0 3.740477 0 0 -0.191809 0 3.988173 0 0 -0.198679 0 4.010195 0 -0.040869 0 -0.098936 -0.186974 0 3.973051 0 +C C57 1 0.79302730 0.71210295 0.07257514 1 0 -0.171727 0 3.74061 0 0 -0.191801 0 3.988286 0 0 -0.198674 0 4.01032 0 -0.040814 0 -0.098901 -0.186967 0 3.973165 0 +C C58 1 0.46532895 0.15286425 0.91764337 1 0 -0.160304 0 3.724365 0 0 -0.182401 0 3.982822 0 0 -0.188819 0 4.005214 0 -0.01764 0 -0.0908 -0.177849 0 3.967241 0 +C C59 1 0.53467646 0.84713250 0.08235790 1 0 -0.160185 0 3.724481 0 0 -0.182267 0 3.982945 0 0 -0.188682 0 4.005336 0 -0.018075 0 -0.090841 -0.177711 0 3.967356 0 +C C60 1 0.21867907 0.35762410 0.98985949 1 0 -0.086011 0 3.74359 0 0 -0.105285 0 3.987149 0 0 -0.105628 0 4.00814 0 0.003299 0 -0.080715 -0.104984 0 3.972694 0 +C C61 1 0.78133530 0.64237749 0.01013773 1 0 -0.085973 0 3.743514 0 0 -0.105217 0 3.987028 0 0 -0.105592 0 4.008014 0 0.003299 0 -0.080631 -0.104914 0 3.972572 0 +C C62 1 0.47553130 0.22204515 0.98088898 1 0 -0.070643 0 3.717943 0 0 -0.093303 0 3.968895 0 0 -0.093066 0 3.988677 0 -0.007948 0 -0.076397 -0.093124 0 3.955043 0 +C C63 1 0.52447338 0.77795063 0.01911268 1 0 -0.070761 0 3.718006 0 0 -0.093467 0 3.968966 0 0 -0.093239 0 3.98875 0 -0.008041 0 -0.076381 -0.093283 0 3.955113 0 +C C64 1 0.35263560 0.32734213 0.01732633 1 0 0.098138 0 3.917035 0 0 0.112078 0 4.147623 0 0 0.110843 0 4.171053 0 0.114395 0 -0.007595 0.112922 0 4.131675 0 +C C65 1 0.64737376 0.67265849 0.98267093 1 0 0.098247 0 3.917185 0 0 0.112208 0 4.147718 0 0 0.110983 0 4.171152 0 0.114401 0 -0.007622 0.113042 0 4.131783 0 +C C66 1 0.36210459 0.40130873 0.07944740 1 0 -0.062289 0 3.854899 0 0 -0.063894 0 4.108517 0 0 -0.06321 0 4.137649 0 -0.432609 0 -0.025448 -0.064378 0 4.088587 0 +C C67 1 0.63790062 0.59870352 0.92055037 1 0 -0.062229 0 3.854221 0 0 -0.063831 0 4.107854 0 0 -0.063154 0 4.136996 0 -0.432773 0 -0.025429 -0.064312 0 4.087921 0 +C C68 1 0.36649862 0.46840250 0.13255129 1 0 -0.13169 0 3.856138 0 0 -0.131752 0 4.110682 0 0 -0.139014 0 4.139887 0 0.069329 0 -0.044501 -0.126707 0 4.090513 0 +C C69 1 0.63350316 0.53158941 0.86744982 1 0 -0.131888 0 3.855351 0 0 -0.13195 0 4.109984 0 0 -0.13921 0 4.139197 0 0.069508 0 -0.044568 -0.126904 0 4.089809 0 +C C70 1 0.36955413 0.54635734 0.19422082 1 0 0.181384 0 3.885345 0 0 0.192136 0 4.112549 0 0 0.201403 0 4.131111 0 0.117225 0 0.020341 0.186156 0 4.099735 0 +C C71 1 0.63044775 0.45364328 0.80577971 1 0 0.181423 0 3.885117 0 0 0.192121 0 4.112427 0 0 0.20139 0 4.130989 0 0.117191 0 0.020295 0.186143 0 4.099608 0 +C C72 1 0.24587713 0.65529374 0.22286940 1 0 -0.169953 0 3.665405 0 0 -0.18583 0 3.905762 0 0 -0.194126 0 3.924079 0 -0.002179 0 -0.080373 -0.180506 0 3.893557 0 +C C73 1 0.75412434 0.34470204 0.77712948 1 0 -0.169952 0 3.66514 0 0 -0.185808 0 3.905532 0 0 -0.194104 0 3.923848 0 -0.00195 0 -0.080306 -0.180486 0 3.893327 0 +C C74 1 0.49614072 0.51937372 0.22934070 1 0 -0.162456 0 3.687627 0 0 -0.181538 0 3.938606 0 0 -0.189829 0 3.957481 0 -0.028147 0 -0.080236 -0.176223 0 3.926173 0 +C C75 1 0.50385613 0.48062303 0.77066197 1 0 -0.162431 0 3.687571 0 0 -0.181482 0 3.938546 0 0 -0.189772 0 3.957419 0 -0.028408 0 -0.080217 -0.176158 0 3.926102 0 +C C76 1 0.25242538 0.72640094 0.28627974 1 0 0.1409 0 3.705501 0 0 0.106788 0 3.958651 0 0 0.115224 0 3.975833 0 0.443051 0 0.045115 0.101232 0 3.94704 0 +C C77 1 0.74757147 0.27359581 0.71372078 1 0 0.140949 0 3.705354 0 0 0.10681 0 3.958507 0 0 0.11525 0 3.975688 0 0.443172 0 0.045107 0.10125 0 3.946896 0 +C C78 1 0.49255673 0.59651948 0.29214290 1 0 0.149356 0 3.726881 0 0 0.109743 0 3.994087 0 0 0.119207 0 4.010781 0 0.460088 0 0.045209 0.103204 0 3.98313 0 +C C79 1 0.50743767 0.40348115 0.70785878 1 0 0.149255 0 3.72701 0 0 0.109617 0 3.99424 0 0 0.119085 0 4.010933 0 0.460603 0 0.045176 0.103074 0 3.983278 0 +C C80 1 0.12983568 0.68477922 0.59363562 1 0 0.411437 0 3.78792 0 0 0.330353 0 4.078668 0 0 0.360024 0 4.077991 0 1.426163 0 0.177055 0.310532 0 4.078928 0 +C C81 1 0.87016262 0.31521946 0.40636338 1 0 0.411417 0 3.788135 0 0 0.330349 0 4.078871 0 0 0.360021 0 4.07819 0 1.426252 0 0.177046 0.310528 0 4.079132 0 +C C82 1 0.03144588 0.52624946 0.72796970 1 0 -0.173982 0 3.663372 0 0 -0.277243 0 3.918408 0 0 -0.273855 0 3.928825 0 0.301721 0 -0.132277 -0.279327 0 3.911128 0 +C C83 1 0.96855027 0.47374922 0.27202912 1 0 -0.173894 0 3.663316 0 0 -0.277156 0 3.918368 0 0 -0.273768 0 3.928791 0 0.302249 0 -0.132258 -0.27924 0 3.911079 0 +C C84 1 0.89535736 0.66133425 0.59698390 1 0 -0.164971 0 3.637865 0 0 -0.265972 0 3.881186 0 0 -0.262268 0 3.891497 0 0.247503 0 -0.134448 -0.26817 0 3.874455 0 +C C85 1 0.10463993 0.33867026 0.40301403 1 0 -0.164976 0 3.637665 0 0 -0.265942 0 3.880989 0 0 -0.262232 0 3.891299 0 0.247194 0 -0.134407 -0.268141 0 3.874258 0 +N N86 1 0.31464822 0.89855526 0.55515738 1 0 -0.322518 0 3.281285 0 0 -0.241648 0 3.543284 0 0 -0.260696 0 3.561256 0 -1.243588 0 -0.319812 -0.22881 0 3.531004 0 +N N87 1 0.68535118 0.10144633 0.44484355 1 0 -0.322506 0 3.281229 0 0 -0.241644 0 3.543236 0 0 -0.260694 0 3.56121 0 -1.243588 0 -0.319835 -0.228808 0 3.530958 0 +N N88 1 0.33286628 0.11431220 0.82140004 1 0 -0.435395 0 3.333004 0 0 -0.37931 0 3.565973 0 0 -0.402674 0 3.574735 0 -1.262484 0 -0.389485 -0.363209 0 3.559605 0 +N N89 1 0.66713314 0.88569230 0.17859807 1 0 -0.435409 0 3.333116 0 0 -0.379239 0 3.566127 0 0 -0.402609 0 3.574892 0 -1.262441 0 -0.389366 -0.363134 0 3.55975 0 +N N90 1 0.37231734 0.69738637 0.32231788 1 0 -0.336975 0 3.298422 0 0 -0.255884 0 3.570666 0 0 -0.276184 0 3.587386 0 -1.247236 0 -0.331511 -0.242149 0 3.559024 0 +N N91 1 0.62767488 0.30261134 0.67768427 1 0 -0.336976 0 3.298451 0 0 -0.255835 0 3.570637 0 0 -0.27616 0 3.587403 0 -1.24752 0 -0.331476 -0.242089 0 3.558984 0 +N N92 1 0.02073439 0.63057555 0.63941739 1 0 -0.073318 0 3.523154 0 0 0.030253 0 3.756701 0 0 0.010585 0 3.781232 0 -1.22201 0 -0.27641 0.043524 0 3.739567 0 +N N93 1 0.97926390 0.36942314 0.36058019 1 0 -0.07324 0 3.523045 0 0 0.030303 0 3.756604 0 0 0.010637 0 3.781131 0 -1.221713 0 -0.276427 0.043574 0 3.739474 0 +N N94 1 0.25877908 0.04469817 0.29416014 1 0 0.682869 0 4.132159 0 0 0.729985 0 4.408026 0 0 0.758884 0 4.411956 0 0.825934 0 0.101295 0.710461 0 4.405227 0 +N N95 1 0.74121745 0.95530246 0.70583886 1 0 0.682962 0 4.132149 0 0 0.729926 0 4.408231 0 0 0.758826 0 4.412163 0 0.825158 0 0.101207 0.710399 0 4.405437 0 +N N96 1 0.60716298 0.63136622 0.47899549 1 0 0.679688 0 4.13455 0 0 0.721955 0 4.41737 0 0 0.750767 0 4.421543 0 0.803613 0 0.090956 0.702547 0 4.413914 0 +N N97 1 0.39283424 0.36863247 0.52100664 1 0 0.679588 0 4.134479 0 0 0.721926 0 4.417236 0 0 0.750739 0 4.421407 0 0.803762 0 0.090976 0.70252 0 4.413778 0 +O O98 1 0.08495516 0.19433384 0.81610805 1 0 -0.532894 0 1.923757 0 0 -0.4921 0 2.133285 0 0 -0.511532 0 2.126418 0 -1.14407 0 -0.285976 -0.47877 0 2.137859 0 +O O99 1 0.91504352 0.80566679 0.18389471 1 0 -0.532846 0 1.92373 0 0 -0.492057 0 2.133266 0 0 -0.511493 0 2.126398 0 -1.144028 0 -0.285965 -0.478728 0 2.13784 0 +O O100 1 0.13572002 0.76837536 0.51185505 1 0 -0.533574 0 2.113124 0 0 -0.468929 0 2.387883 0 0 -0.495819 0 2.379294 0 -1.160523 0 -0.299432 -0.450354 0 2.393073 0 +O O101 1 0.86427617 0.23162623 0.48814596 1 0 -0.533523 0 2.113188 0 0 -0.468913 0 2.387984 0 0 -0.495804 0 2.379393 0 -1.160581 0 -0.299421 -0.45034 0 2.393175 0 +O O102 1 0.37822812 0.95899226 0.32142201 1 0 -0.542372 0 1.907152 0 0 -0.511554 0 2.159776 0 0 -0.534477 0 2.150804 0 -0.640399 0 -0.216262 -0.495729 0 2.165414 0 +O O103 1 0.62176876 0.04100740 0.67857855 1 0 -0.542383 0 1.907279 0 0 -0.511526 0 2.159955 0 0 -0.534442 0 2.15097 0 -0.640351 0 -0.216216 -0.495699 0 2.165591 0 +O O104 1 0.13337042 0.02836052 0.34088251 1 0 -0.42952 0 1.748315 0 0 -0.42941 0 1.95127 0 0 -0.443182 0 1.945158 0 -0.505248 0 -0.172853 -0.419582 0 1.955064 0 +O O105 1 0.86662718 0.97164011 0.65911479 1 0 -0.429551 0 1.748248 0 0 -0.42941 0 1.951284 0 0 -0.443183 0 1.945171 0 -0.50519 0 -0.172829 -0.419571 0 1.955066 0 +O O106 1 0.27907879 0.13703336 0.22314291 1 0 -0.418688 0 1.737683 0 0 -0.428565 0 1.939509 0 0 -0.439864 0 1.933911 0 -0.506472 0 -0.176906 -0.420794 0 1.943286 0 +O O107 1 0.72091916 0.86296629 0.77685668 1 0 -0.418702 0 1.737653 0 0 -0.428517 0 1.939541 0 0 -0.43982 0 1.933944 0 -0.50581 0 -0.176868 -0.42075 0 1.943321 0 +O O108 1 0.47293444 0.62440811 0.52627709 1 0 -0.498661 0 1.861628 0 0 -0.481641 0 2.11378 0 0 -0.502498 0 2.107272 0 -0.57545 0 -0.197554 -0.466985 0 2.118006 0 +O O109 1 0.52706489 0.37558767 0.47372589 1 0 -0.498574 0 1.861635 0 0 -0.481612 0 2.113799 0 0 -0.502471 0 2.107293 0 -0.575465 0 -0.197527 -0.46695 0 2.118006 0 +O O110 1 0.61892119 0.72629532 0.40421739 1 0 -0.479298 0 1.76198 0 0 -0.468085 0 1.985464 0 0 -0.484664 0 1.978925 0 -0.562541 0 -0.195055 -0.456346 0 1.989543 0 +O O111 1 0.38107711 0.27370336 0.59578519 1 0 -0.479292 0 1.761926 0 0 -0.468075 0 1.985375 0 0 -0.484656 0 1.978837 0 -0.562614 0 -0.195072 -0.456336 0 1.989447 0 +O O112 1 0.71770902 0.54959755 0.50594871 1 0 -0.400012 0 1.763203 0 0 -0.397771 0 1.962345 0 0 -0.40916 0 1.958047 0 -0.488184 0 -0.158764 -0.389666 0 1.965293 0 +O O113 1 0.28228821 0.45040114 0.49405128 1 0 -0.399979 0 1.763143 0 0 -0.397779 0 1.962277 0 0 -0.409169 0 1.957977 0 -0.48821 0 -0.15879 -0.389675 0 1.965223 0 diff --git a/qmof_database/relaxed_structures/qmof-cf43113.cif b/qmof_database/relaxed_structures/qmof-cf43113.cif new file mode 100644 index 0000000000000000000000000000000000000000..dc84f7080ddb632196b184c61c83f13b5ae50cad --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-cf43113.cif @@ -0,0 +1,161 @@ +# generated using pymatgen +data_CdSiH28C20(N4F3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 11.71931634 +_cell_length_b 12.95805413 +_cell_length_c 13.09077293 +_cell_angle_alpha 75.79623569 +_cell_angle_beta 63.41284435 +_cell_angle_gamma 63.12830769 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdSiH28C20(N4F3)2 +_chemical_formula_sum 'Cd2 Si2 H56 C40 N16 F12' +_cell_volume 1583.46844040 +_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 +Cd Cd0 1 0.49999967 0.99999981 0.00000403 1 1.306585 0 0.831495 0.865886 0 2.24131 0 +Cd Cd1 1 0.50000232 0.49999952 0.49999831 1 1.306088 0 0.831307 0.864865 0 2.239962 0 +Si Si2 1 0.53071179 0.74997509 0.24997369 1 3.246978 0 0.271827 1.709634 0 3.949676 0 +Si Si3 1 0.46928849 0.25002307 0.75002567 1 3.24697 0 0.271804 1.709667 0 3.949541 0 +H H4 1 0.34751210 0.09133965 0.81767803 1 0.519489 0 0.318309 0.272557 0 0.986443 0 +H H5 1 0.39114342 0.49033542 0.77312818 1 0.556274 0 0.308962 0.277569 0 1.008108 0 +H H6 1 0.61116403 0.72727061 0.95229764 1 0.074856 0 0.093925 0.137874 0 1.023376 0 +H H7 1 0.55201502 0.64467016 0.91235924 1 0.040725 0 0.091509 0.127855 0 1.011787 0 +H H8 1 0.45010601 0.71882386 0.04248119 1 0.109048 0 0.099076 0.153951 0 0.995217 0 +H H9 1 0.21511356 0.08517021 0.69822190 1 0.061266 0 0.102582 0.145582 0 0.975111 0 +H H10 1 0.26638002 0.94558316 0.65375226 1 0.065393 0 0.101557 0.144499 0 0.996092 0 +H H11 1 0.38202600 0.01768116 0.59222334 1 0.054385 0 0.09762 0.135022 0 1.002521 0 +H H12 1 0.68400021 0.67223391 0.49501256 1 0.038694 0 0.094389 0.138185 0 0.995893 0 +H H13 1 0.60823406 0.79840863 0.57185745 1 0.046054 0 0.090946 0.127082 0 1.016875 0 +H H14 1 0.53268280 0.78831638 0.48486172 1 0.077229 0 0.093164 0.142291 0 1.029452 0 +H H15 1 0.21418979 0.59068521 0.96139027 1 0.050578 0 0.099452 0.140245 0 1.000745 0 +H H16 1 0.20702965 0.72650839 0.97798496 1 0.074209 0 0.101774 0.143977 0 0.980394 0 +H H17 1 0.33882777 0.59564864 0.99977129 1 0.038658 0 0.099657 0.139452 0 0.989006 0 +H H18 1 0.25617415 0.40879978 0.68236442 1 0.529489 0 0.318948 0.27299 0 0.985923 0 +H H19 1 0.65451391 0.00974755 0.72691933 1 0.554686 0 0.308401 0.277656 0 1.007339 0 +H H20 1 0.29079299 0.77279634 0.54746868 1 0.067644 0 0.094462 0.13858 0 1.021635 0 +H H21 1 0.10915269 0.85545777 0.58735881 1 0.023059 0 0.091254 0.126793 0 1.013162 0 +H H22 1 0.21148359 0.78115389 0.45731994 1 0.106886 0 0.09869 0.152834 0 0.996421 0 +H H23 1 0.99813481 0.41510400 0.80189424 1 0.057737 0 0.102078 0.144696 0 0.976671 0 +H H24 1 0.86549601 0.55471620 0.84627225 1 0.07924 0 0.101389 0.144624 0 0.994423 0 +H H25 1 0.99172020 0.48268982 0.90776013 1 0.054645 0 0.097894 0.135784 0 1.001325 0 +H H26 1 0.85113558 0.82778489 0.00507404 1 0.040763 0 0.094452 0.138576 0 0.996601 0 +H H27 1 0.97835071 0.70161398 0.92822704 1 0.053298 0 0.090401 0.125876 0 1.016688 0 +H H28 1 0.80568697 0.71177373 0.01507098 1 0.073911 0 0.093043 0.142331 0 1.029404 0 +H H29 1 0.76626721 0.90934942 0.53854330 1 0.064906 0 0.099116 0.13968 0 1.001209 0 +H H30 1 0.91147990 0.77353986 0.52204952 1 0.059869 0 0.101769 0.144194 0 0.978815 0 +H H31 1 0.93423360 0.90443417 0.50016201 1 0.058135 0 0.100436 0.140498 0 0.988035 0 +H H32 1 0.65248942 0.90866199 0.18232150 1 0.5195 0 0.31831 0.272523 0 0.986531 0 +H H33 1 0.60885892 0.50966448 0.22687145 1 0.556206 0 0.308953 0.27757 0 1.008113 0 +H H34 1 0.38883518 0.27273189 0.04770339 1 0.074861 0 0.093918 0.137864 0 1.023383 0 +H H35 1 0.44798664 0.35532714 0.08764130 1 0.040702 0 0.09152 0.12787 0 1.011788 0 +H H36 1 0.54989415 0.28117864 0.95751869 1 0.109089 0 0.099013 0.153822 0 0.995209 0 +H H37 1 0.78488918 0.91482882 0.30177626 1 0.061245 0 0.102571 0.145558 0 0.97509 0 +H H38 1 0.73362557 0.05441587 0.34624398 1 0.065372 0 0.101568 0.144514 0 0.996003 0 +H H39 1 0.61797865 0.98231788 0.40777557 1 0.054457 0 0.097625 0.135028 0 1.002546 0 +H H40 1 0.31599747 0.32776772 0.50498624 1 0.038702 0 0.094389 0.138174 0 0.995854 0 +H H41 1 0.39176143 0.20159560 0.42814084 1 0.045952 0 0.09092 0.127051 0 1.016919 0 +H H42 1 0.46731283 0.21168352 0.51513758 1 0.07727 0 0.093179 0.142306 0 1.029446 0 +H H43 1 0.78581038 0.40931729 0.03861113 1 0.050535 0 0.099452 0.140246 0 1.000724 0 +H H44 1 0.79297187 0.27349324 0.02201381 1 0.074203 0 0.101789 0.144017 0 0.980353 0 +H H45 1 0.66117184 0.40435299 0.00022902 1 0.038664 0 0.099667 0.139432 0 0.989032 0 +H H46 1 0.74382533 0.59120012 0.31763790 1 0.529443 0 0.31895 0.273036 0 0.985853 0 +H H47 1 0.34548419 0.99025322 0.27308029 1 0.554702 0 0.308411 0.277683 0 1.007198 0 +H H48 1 0.70920662 0.22720530 0.45253163 1 0.067582 0 0.094461 0.138585 0 1.021633 0 +H H49 1 0.89084773 0.14454213 0.41264008 1 0.023066 0 0.091256 0.126787 0 1.013157 0 +H H50 1 0.78851684 0.21884601 0.54268047 1 0.10687 0 0.098681 0.152819 0 0.996434 0 +H H51 1 0.00186836 0.58489416 0.19810777 1 0.057711 0 0.102075 0.144695 0 0.976718 0 +H H52 1 0.13450567 0.44528110 0.15373058 1 0.079213 0 0.101434 0.144674 0 0.994416 0 +H H53 1 0.00828120 0.51731008 0.09224217 1 0.054717 0 0.097902 0.135794 0 1.00127 0 +H H54 1 0.14886387 0.17221501 0.99492371 1 0.040741 0 0.094459 0.138585 0 0.996615 0 +H H55 1 0.02164888 0.29838766 0.07177023 1 0.053246 0 0.090397 0.125879 0 1.016742 0 +H H56 1 0.19431386 0.28822530 0.98492871 1 0.073916 0 0.093046 0.142358 0 1.029385 0 +H H57 1 0.23373564 0.09065135 0.46145285 1 0.064894 0 0.099108 0.139662 0 1.001236 0 +H H58 1 0.08852148 0.22646004 0.47794973 1 0.059889 0 0.101772 0.144202 0 0.978796 0 +H H59 1 0.06576955 0.09556399 0.49983696 1 0.058158 0 0.100449 0.140512 0 0.987993 0 +C C60 1 0.51920163 0.72401837 0.95230910 1 -0.084482 0 -0.238002 -0.434563 0 3.956522 0 +C C61 1 0.45102699 0.82658459 0.88740277 1 0.454881 0 0.100202 0.218908 0 4.002037 0 +C C62 1 0.41057750 0.82773776 0.79974199 1 0.013049 0 -0.036887 -0.143779 0 4.077692 0 +C C63 1 0.35801556 0.94440848 0.76291639 1 0.422846 0 0.103284 0.205647 0 3.98643 0 +C C64 1 0.30207376 0.00129671 0.67218195 1 -0.06539 0 -0.225476 -0.41832 0 3.970994 0 +C C65 1 0.58523357 0.73940639 0.54373906 1 -0.065216 0 -0.238985 -0.430204 0 3.96487 0 +C C66 1 0.49976753 0.68702954 0.64580571 1 0.447251 0 0.096099 0.212855 0 4.013837 0 +C C67 1 0.42306758 0.72713386 0.75817035 1 0.084779 0 -0.038705 -0.14806 0 4.083563 0 +C C68 1 0.36597799 0.64600163 0.82349770 1 0.382568 0 0.102231 0.203127 0 3.990084 0 +C C69 1 0.27677827 0.63917644 0.94703468 1 -0.03777 0 -0.225168 -0.417451 0 3.964414 0 +C C70 1 0.19556621 0.77607255 0.54749332 1 -0.079239 0 -0.237758 -0.432598 0 3.957858 0 +C C71 1 0.16495725 0.67355976 0.61247760 1 0.468443 0 0.100107 0.217431 0 4.003074 0 +C C72 1 0.03798362 0.67247879 0.70011784 1 0.099784 0 -0.036322 -0.142366 0 4.07722 0 +C C73 1 0.06510988 0.55580683 0.73698260 1 0.367306 0 0.10242 0.204507 0 3.984207 0 +C C74 1 0.97531586 0.49900752 0.82781938 1 -0.06979 0 -0.22563 -0.419017 0 3.96892 0 +C C75 1 0.86828392 0.76065863 0.95627551 1 -0.038861 0 -0.238825 -0.429519 0 3.963739 0 +C C76 1 0.83259151 0.81309923 0.85415178 1 0.42669 0 0.096225 0.212309 0 4.011227 0 +C C77 1 0.90838721 0.77307191 0.74174204 1 0.034002 0 -0.038248 -0.147559 0 4.083139 0 +C C78 1 0.83542563 0.85415771 0.67647621 1 0.420957 0 0.103313 0.205979 0 3.987872 0 +C C79 1 0.86296234 0.86091154 0.55292704 1 -0.0489 0 -0.226304 -0.419278 0 3.961811 0 +C C80 1 0.48079649 0.27598240 0.04769356 1 -0.084487 0 -0.237967 -0.434453 0 3.956503 0 +C C81 1 0.54897152 0.17341531 0.11259689 1 0.454852 0 0.100221 0.218904 0 4.002087 0 +C C82 1 0.58942292 0.17226214 0.20025765 1 0.013044 0 -0.03688 -0.143738 0 4.077689 0 +C C83 1 0.64198622 0.05559055 0.23708216 1 0.422811 0 0.103269 0.205552 0 3.986489 0 +C C84 1 0.69792857 0.99870319 0.32781616 1 -0.065332 0 -0.225473 -0.4183 0 3.970908 0 +C C85 1 0.41476358 0.26059438 0.45626094 1 -0.065166 0 -0.238991 -0.430188 0 3.964822 0 +C C86 1 0.50023332 0.31296949 0.35419551 1 0.446983 0 0.096112 0.212815 0 4.013764 0 +C C87 1 0.57693232 0.27286518 0.24183125 1 0.084841 0 -0.038746 -0.148115 0 4.083531 0 +C C88 1 0.63402203 0.35399914 0.17650266 1 0.382576 0 0.102303 0.203214 0 3.99 0 +C C89 1 0.72322176 0.36082433 0.05296645 1 -0.037697 0 -0.225189 -0.41747 0 3.964412 0 +C C90 1 0.80443286 0.22392821 0.45250819 1 -0.079378 0 -0.237781 -0.432622 0 3.957862 0 +C C91 1 0.83504140 0.32644188 0.38752158 1 0.468681 0 0.100134 0.21744 0 4.003032 0 +C C92 1 0.96201313 0.32752284 0.29988440 1 0.099839 0 -0.036341 -0.142368 0 4.077221 0 +C C93 1 0.93488824 0.44419393 0.26301929 1 0.367341 0 0.102387 0.204446 0 3.984228 0 +C C94 1 0.02468459 0.50099238 0.17218255 1 -0.069783 0 -0.225647 -0.419027 0 3.968893 0 +C C95 1 0.13171458 0.23934127 0.04372339 1 -0.038802 0 -0.238862 -0.429582 0 3.963784 0 +C C96 1 0.16740836 0.18689981 0.14584754 1 0.426671 0 0.096223 0.212271 0 4.011184 0 +C C97 1 0.09161226 0.22692800 0.25825799 1 0.033979 0 -0.038223 -0.147511 0 4.083032 0 +C C98 1 0.16457452 0.14583872 0.32352363 1 0.421035 0 0.103298 0.205901 0 3.988007 0 +C C99 1 0.13703944 0.13908749 0.44707150 1 -0.048905 0 -0.226286 -0.419235 0 3.96182 0 +N N100 1 0.42317331 0.93536878 0.90346147 1 -0.717143 0 -0.264229 -0.254884 0 3.409406 0 +N N101 1 0.36657103 0.00492949 0.82798493 1 -0.828295 0 -0.287555 -0.149997 0 3.726496 0 +N N102 1 0.48907666 0.58843548 0.64316511 1 -0.730204 0 -0.260908 -0.264483 0 3.376726 0 +N N103 1 0.40763310 0.56614159 0.75116624 1 -0.854067 0 -0.287012 -0.144104 0 3.718231 0 +N N104 1 0.26187469 0.56471524 0.59647215 1 -0.744199 0 -0.26209 -0.251237 0 3.406591 0 +N N105 1 0.19923811 0.49522192 0.67194789 1 -0.831146 0 -0.289174 -0.152357 0 3.729692 0 +N N106 1 0.72066365 0.91163733 0.85682381 1 -0.741653 0 -0.261069 -0.26456 0 3.375355 0 +N N107 1 0.72489595 0.93395855 0.74882230 1 -0.860031 0 -0.287417 -0.146539 0 3.717492 0 +N N108 1 0.57682465 0.06463025 0.09653862 1 -0.717224 0 -0.264225 -0.254883 0 3.409451 0 +N N109 1 0.63342938 0.99507041 0.17201319 1 -0.828307 0 -0.287533 -0.149854 0 3.726538 0 +N N110 1 0.51092325 0.41156355 0.35683802 1 -0.730027 0 -0.260818 -0.264289 0 3.376731 0 +N N111 1 0.59236545 0.43385831 0.24883722 1 -0.853947 0 -0.287097 -0.144255 0 3.718305 0 +N N112 1 0.73812126 0.43528813 0.40353152 1 -0.7442 0 -0.262098 -0.251181 0 3.406539 0 +N N113 1 0.80076152 0.50477971 0.32805471 1 -0.831234 0 -0.289158 -0.152408 0 3.729632 0 +N N114 1 0.27933375 0.08836084 0.14317367 1 -0.741775 0 -0.261046 -0.264512 0 3.375341 0 +N N115 1 0.27510336 0.06603961 0.25117517 1 -0.859998 0 -0.287455 -0.146548 0 3.717495 0 +F F116 1 0.55214193 0.83891089 0.12645885 1 -0.831919 0 -0.206682 -0.50865 0 1.292584 0 +F F117 1 0.63676976 0.63041935 0.16830698 1 -0.835529 0 -0.204753 -0.509057 0 1.164032 0 +F F118 1 0.51746988 0.66110698 0.37351066 1 -0.832895 0 -0.20693 -0.50811 0 1.291439 0 +F F119 1 0.43562036 0.86956330 0.33158174 1 -0.83357 0 -0.204665 -0.508727 0 1.164112 0 +F F120 1 0.44785700 0.16108815 0.87354162 1 -0.831999 0 -0.206689 -0.508677 0 1.292583 0 +F F121 1 0.36322956 0.36957882 0.83169125 1 -0.835513 0 -0.204751 -0.509056 0 1.164051 0 +F F122 1 0.48253150 0.33889292 0.62648936 1 -0.832885 0 -0.206953 -0.508147 0 1.291414 0 +F F123 1 0.56437867 0.13043747 0.66841520 1 -0.833598 0 -0.204673 -0.508727 0 1.164088 0 +F F124 1 0.67944922 0.74996222 0.24998822 1 -0.837722 0 -0.224448 -0.52687 0 1.103822 0 +F F125 1 0.38815366 0.74997829 0.24994610 1 -0.838944 0 -0.239126 -0.53479 0 1.077025 0 +F F126 1 0.32055309 0.25003768 0.75000913 1 -0.837722 0 -0.224424 -0.526843 0 1.103859 0 +F F127 1 0.61184649 0.25001815 0.75005374 1 -0.838917 0 -0.239119 -0.534789 0 1.07702 0 diff --git a/qmof_database/relaxed_structures/qmof-d4d3d1f.cif b/qmof_database/relaxed_structures/qmof-d4d3d1f.cif new file mode 100644 index 0000000000000000000000000000000000000000..eb8fe284c7ebe947026490d6cac317966250375a --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-d4d3d1f.cif @@ -0,0 +1,265 @@ +# generated using pymatgen +data_ZnH10C13IN4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 14.79201524 +_cell_length_b 17.54574485 +_cell_length_c 19.49079598 +_cell_angle_alpha 91.42512844 +_cell_angle_beta 87.34285476 +_cell_angle_gamma 91.49033268 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH10C13IN4 +_chemical_formula_sum 'Zn8 H80 C104 I8 N32' +_cell_volume 5050.01440339 +_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 0.97850491 0.91951810 0.54940695 1 1.201907 0 0.71991 0.590757 0 2.497297 0 +Zn Zn1 1 0.97557920 0.06495115 0.40268518 1 1.18467 0 0.751104 0.597294 0 2.589126 0 +Zn Zn2 1 0.52525778 0.55838960 0.07023348 1 1.174023 0 0.734998 0.557824 0 2.680645 0 +Zn Zn3 1 0.51570731 0.42465054 0.93004975 1 1.172728 0 0.73468 0.570166 0 2.636568 0 +Zn Zn4 1 0.14976541 0.03542592 0.49047800 1 1.21884 0 0.743908 0.68212 0 2.307427 0 +Zn Zn5 1 0.80012504 0.97973692 0.50464431 1 1.173641 0 0.733537 0.65267 0 2.367012 0 +Zn Zn6 1 0.71849741 0.46128922 0.98807667 1 1.168427 0 0.745073 0.695403 0 2.254222 0 +Zn Zn7 1 0.32797056 0.53169946 0.00448709 1 1.180892 0 0.759188 0.704848 0 2.307072 0 +H H8 1 0.07847555 0.17916169 0.60064609 1 0.062683 0 0.104386 0.092121 0 1.068511 0 +H H9 1 0.64593517 0.90768371 0.62403465 1 0.077504 0 0.114938 0.107272 0 1.007909 0 +H H10 1 0.96393371 0.21028566 0.50676189 1 0.092969 0 0.127089 0.117383 0 0.973202 0 +H H11 1 0.18533579 0.86634367 0.45261355 1 0.120275 0 0.115809 0.110039 0 1.020151 0 +H H12 1 0.54598401 0.71251423 0.97648558 1 0.107661 0 0.122915 0.11381 0 0.986286 0 +H H13 1 0.47053273 0.27294113 0.02111984 1 0.097714 0 0.122691 0.114247 0 0.981688 0 +H H14 1 0.20044866 0.59411650 0.12150129 1 0.109843 0 0.122496 0.116463 0 0.993687 0 +H H15 1 0.84134544 0.40955335 0.85542185 1 0.135349 0 0.124857 0.117478 0 0.987019 0 +H H16 1 0.06385785 0.18445515 0.28037088 1 0.078179 0 0.104719 0.093385 0 1.037702 0 +H H17 1 0.89993451 0.82703296 0.69279261 1 0.078687 0 0.116094 0.102489 0 1.01413 0 +H H18 1 0.86816614 0.03697606 0.64816288 1 0.132587 0 0.123937 0.119482 0 1.01145 0 +H H19 1 0.98681215 0.75205939 0.44973567 1 0.083521 0 0.11992 0.106573 0 1.008353 0 +H H20 1 0.00238859 0.91463955 0.29272898 1 0.098714 0 0.122776 0.112893 0 0.976935 0 +H H21 1 0.59968388 0.53655022 0.82134303 1 0.097293 0 0.120804 0.11342 0 0.992469 0 +H H22 1 0.42120837 0.45255019 0.17334744 1 0.100981 0 0.1192 0.111156 0 1.00247 0 +H H23 1 0.45422659 0.68016805 0.19903584 1 0.085126 0 0.116396 0.104045 0 1.010924 0 +H H24 1 0.58256809 0.31472671 0.79575943 1 0.074652 0 0.11772 0.107072 0 1.006526 0 +H H25 1 0.25395283 0.89076902 0.24291165 1 0.053821 0 0.093505 0.079063 0 1.000637 0 +H H26 1 0.74695249 0.12326987 0.70172046 1 0.077666 0 0.091378 0.078447 0 1.003826 0 +H H27 1 0.58561536 0.87229152 0.78002967 1 0.034836 0 0.093847 0.080712 0 1.007052 0 +H H28 1 0.36294842 0.11328569 0.20330867 1 0.056917 0 0.090209 0.073633 0 1.006544 0 +H H29 1 0.88842647 0.37900554 0.69276321 1 0.050472 0 0.092249 0.076735 0 1.008978 0 +H H30 1 0.85377825 0.15689104 0.31099133 1 0.113473 0 0.120342 0.112449 0 0.995594 0 +H H31 1 0.15925822 0.62771161 0.29396989 1 0.013873 0 0.089864 0.07346 0 1.018332 0 +H H32 1 0.27598017 0.38129139 0.21661216 1 0.033025 0 0.089696 0.074397 0 1.005689 0 +H H33 1 0.74551513 0.63083851 0.77958588 1 0.065138 0 0.090935 0.075597 0 1.003108 0 +H H34 1 0.80182369 0.30308232 0.58281525 1 0.041827 0 0.091837 0.079626 0 1.007245 0 +H H35 1 0.23258812 0.73481111 0.38945761 1 0.064456 0 0.090843 0.076282 0 1.002338 0 +H H36 1 0.33980024 0.29727255 0.32726291 1 0.047928 0 0.092396 0.078643 0 1.001946 0 +H H37 1 0.66094284 0.69133701 0.66501522 1 0.028499 0 0.092305 0.078449 0 1.001523 0 +H H38 1 0.18120552 0.78220979 0.14725107 1 0.040667 0 0.095738 0.086038 0 0.995749 0 +H H39 1 0.83400379 0.20003091 0.81188661 1 0.034976 0 0.098032 0.08696 0 0.991247 0 +H H40 1 0.67019920 0.81301037 0.89430652 1 0.032697 0 0.09313 0.078567 0 0.999279 0 +H H41 1 0.06127958 0.85475952 0.68162023 1 0.045297 0 0.113464 0.104278 0 1.011324 0 +H H42 1 0.29923836 0.19646566 0.09307753 1 0.047334 0 0.091216 0.07617 0 1.002596 0 +H H43 1 0.65709512 0.25849038 0.67370770 1 0.016734 0 0.084412 0.073665 0 1.018979 0 +H H44 1 0.36873754 0.77657366 0.28902781 1 0.02391 0 0.089216 0.072392 0 1.008703 0 +H H45 1 0.47961865 0.23872168 0.23710367 1 0.041474 0 0.091805 0.081379 0 1.008217 0 +H H46 1 0.50722420 0.72560076 0.75215187 1 0.042404 0 0.096512 0.087263 0 0.998473 0 +H H47 1 0.04427604 0.74209222 0.24849045 1 0.071701 0 0.09103 0.083144 0 1.020597 0 +H H48 1 0.97948428 0.24284611 0.71984566 1 0.058592 0 0.097469 0.091899 0 1.005599 0 +H H49 1 0.82350845 0.77665076 0.80838325 1 0.075641 0 0.089985 0.075519 0 1.008616 0 +H H50 1 0.16065727 0.25719681 0.18152133 1 0.048906 0 0.081281 0.072167 0 1.028217 0 +H H51 1 0.23440102 0.78885003 0.72124962 1 0.072801 0 0.091103 0.09528 0 1.028821 0 +H H52 1 0.64371111 0.63007246 0.19174647 1 0.097786 0 0.120989 0.112508 0 0.987114 0 +H H53 1 0.64934294 0.19625829 0.29749156 1 0.044363 0 0.092372 0.097402 0 1.025662 0 +H H54 1 0.79932384 0.74034945 0.29827125 1 0.053508 0 0.079992 0.076503 0 1.085282 0 +H H55 1 0.26685387 0.26022867 0.72460593 1 0.033159 0 0.081503 0.076121 0 1.068925 0 +H H56 1 0.77966616 0.26122572 0.23917170 1 0.049759 0 0.080452 0.074356 0 1.076257 0 +H H57 1 0.18419223 0.78849546 0.82667715 1 0.052782 0 0.08021 0.077139 0 1.071522 0 +H H58 1 0.17255556 0.28220706 0.82012959 1 0.045554 0 0.093456 0.102836 0 1.022239 0 +H H59 1 0.85593449 0.70800600 0.19013055 1 0.070552 0 0.093712 0.100684 0 1.020554 0 +H H60 1 0.40081953 0.97136014 0.76003341 1 0.011782 0 0.083597 0.115003 0 1.015482 0 +H H61 1 0.29399435 0.99686988 0.73189061 1 0.05184 0 0.087079 0.132893 0 1.009804 0 +H H62 1 0.31228766 0.99170908 0.82152786 1 0.014094 0 0.088956 0.124289 0 0.992898 0 +H H63 1 0.38456961 0.36382335 0.80694176 1 0.110775 0 0.121583 0.111417 0 0.988784 0 +H H64 1 0.69210089 0.37688411 0.43228020 1 0.047238 0 0.092174 0.126882 0 0.996749 0 +H H65 1 0.74810311 0.29204128 0.45105708 1 0.017685 0 0.084974 0.119937 0 1.026717 0 +H H66 1 0.80260157 0.36197949 0.39687894 1 0.040394 0 0.089253 0.124071 0 0.994259 0 +H H67 1 0.00954773 0.58501055 0.32335219 1 0.026346 0 0.091004 0.121098 0 1.014846 0 +H H68 1 0.01711718 0.67166818 0.37115302 1 0.041675 0 0.094461 0.13279 0 1.012984 0 +H H69 1 0.94141744 0.59786782 0.39972172 1 0.033288 0 0.092751 0.126867 0 0.986153 0 +H H70 1 0.11559607 0.41438790 0.62807765 1 0.055541 0 0.088849 0.12072 0 1.005807 0 +H H71 1 0.11443279 0.32067026 0.59075770 1 0.039752 0 0.088012 0.125046 0 1.015853 0 +H H72 1 0.03070749 0.34764795 0.65458058 1 0.001096 0 0.084705 0.114598 0 1.04822 0 +H H73 1 0.64574745 0.44326161 0.33576423 1 0.019643 0 0.088051 0.118027 0 1.008135 0 +H H74 1 0.39175542 0.67058945 0.89237450 1 0.103026 0 0.10622 0.097935 0 1.046473 0 +H H75 1 0.66130975 0.44841004 0.24483254 1 0.023651 0 0.086755 0.119192 0 1.03454 0 +H H76 1 0.56544081 0.39929129 0.28227933 1 0.042689 0 0.089646 0.123845 0 0.995275 0 +H H77 1 0.42072105 0.90482147 0.87160465 1 0.04081 0 0.088672 0.12134 0 1.004372 0 +H H78 1 0.40132648 0.81586173 0.91265739 1 0.037054 0 0.086171 0.120664 0 1.016094 0 +H H79 1 0.46085918 0.82034811 0.83147280 1 0.0359 0 0.086431 0.121062 0 1.048925 0 +H H80 1 0.12777759 0.48646597 0.73231828 1 0.026513 0 0.091953 0.125964 0 0.993192 0 +H H81 1 0.21296397 0.49001650 0.79336674 1 0.072266 0 0.090757 0.134107 0 1.004456 0 +H H82 1 0.24196232 0.47497896 0.70412488 1 0.042453 0 0.089517 0.122373 0 0.99449 0 +H H83 1 0.91950230 0.50275590 0.26580758 1 0.041146 0 0.092944 0.127787 0 0.99597 0 +H H84 1 0.81396420 0.51406416 0.31042192 1 0.028864 0 0.08991 0.125649 0 0.99555 0 +H H85 1 0.62857977 0.40216965 0.13305338 1 0.110337 0 0.107197 0.098356 0 1.054046 0 +H H86 1 0.81965519 0.50040421 0.21924517 1 0.046434 0 0.089462 0.130153 0 1.025445 0 +H H87 1 0.30315043 0.11189729 0.37836268 1 0.091039 0 0.119883 0.112463 0 0.990908 0 +C C88 1 0.15100919 0.17181093 0.59559038 1 0.445094 0 -0.005636 -0.057982 0 3.987719 0 +C C89 1 0.29649469 0.76903811 0.27992162 1 -0.02734 0 -0.08461 -0.090152 0 3.66671 0 +C C90 1 0.10285115 0.35365817 0.63880452 1 -0.062068 0 -0.242583 -0.396111 0 3.981061 0 +C C91 1 0.63850108 0.41120166 0.28702393 1 -0.044688 0 -0.239912 -0.392656 0 3.98476 0 +C C92 1 0.40413925 0.84394085 0.86285410 1 -0.087157 0 -0.242635 -0.395932 0 3.970735 0 +C C93 1 0.19187787 0.46137274 0.74587754 1 -0.095423 0 -0.239386 -0.402025 0 3.980667 0 +C C94 1 0.85266830 0.52834886 0.26269302 1 -0.054946 0 -0.239726 -0.399874 0 3.958668 0 +C C95 1 0.40809965 0.24221291 0.22553147 1 -0.028502 0 -0.083444 -0.0881 0 3.649765 0 +C C96 1 0.57789775 0.73743843 0.76406037 1 -0.017902 0 -0.082576 -0.094284 0 3.651164 0 +C C97 1 0.11663715 0.74954355 0.25698690 1 -0.052044 0 -0.085008 -0.09083 0 3.642265 0 +C C98 1 0.90752015 0.24670821 0.70996801 1 -0.033348 0 -0.080956 -0.089264 0 3.633601 0 +C C99 1 0.75298380 0.76541811 0.79562551 1 -0.078863 0 -0.082181 -0.083827 0 3.649426 0 +C C100 1 0.23159131 0.25254884 0.19441878 1 -0.043015 0 -0.083901 -0.081234 0 3.645895 0 +C C101 1 0.68231755 0.21762398 0.34352326 1 0.048704 0 -0.116587 -0.225286 0 3.996376 0 +C C102 1 0.24980541 0.84995236 0.71778081 1 -0.039511 0 -0.114084 -0.210829 0 4.007363 0 +C C103 1 0.21601355 0.26571617 0.68617767 1 -0.006819 0 -0.102742 -0.175999 0 4.038435 0 +C C104 1 0.93288335 0.78923271 0.43724396 1 0.427408 0 0.01888 -0.029745 0 3.93352 0 +C C105 1 0.85556309 0.72606402 0.32971729 1 -0.025468 0 -0.108103 -0.195771 0 4.021387 0 +C C106 1 0.25012249 0.78304591 0.84899195 1 -0.012374 0 -0.10965 -0.187295 0 4.04199 0 +C C107 1 0.73916633 0.31092685 0.23016002 1 -0.066966 0 -0.103826 -0.177507 0 4.033349 0 +C C108 1 0.83955498 0.64723969 0.19578529 1 -0.028876 0 -0.111297 -0.214444 0 3.97904 0 +C C109 1 0.19222068 0.34238072 0.81504959 1 -0.02545 0 -0.121539 -0.237715 0 4.007937 0 +C C110 1 0.69844103 0.29388302 0.34859256 1 -0.077369 0 -0.012766 0.120247 0 3.976686 0 +C C111 1 0.29718885 0.88228336 0.76945249 1 -0.02296 0 -0.015366 0.116335 0 3.970269 0 +C C112 1 0.16313658 0.32824189 0.69340757 1 -0.021866 0 -0.026219 0.089099 0 3.963525 0 +C C113 1 0.89680537 0.65927084 0.31257845 1 -0.016299 0 -0.017609 0.102186 0 3.943061 0 +C C114 1 0.31601062 0.83390898 0.82789412 1 -0.020599 0 -0.024659 0.095901 0 3.95629 0 +C C115 1 0.81399115 0.13533457 0.35497938 1 0.392901 0 0.014637 -0.039046 0 3.961433 0 +C C116 1 0.69025951 0.33863518 0.28582362 1 0.025834 0 -0.022186 0.095103 0 3.942317 0 +C C117 1 0.86258070 0.61330745 0.25404634 1 -0.042575 0 -0.010806 0.116046 0 3.97256 0 +C C118 1 0.17949444 0.37656399 0.75447805 1 -0.041074 0 -0.015068 0.114566 0 3.986478 0 +C C119 1 0.23548237 0.12243846 0.36189518 1 0.400248 0 0.007017 -0.047244 0 3.980115 0 +C C120 1 0.71597971 0.89462270 0.63228730 1 0.381502 0 0.003754 -0.055223 0 3.983968 0 +C C121 1 0.94606661 0.15836457 0.53405837 1 0.406668 0 0.021411 -0.023555 0 3.940301 0 +C C122 1 0.13440241 0.88766711 0.42019228 1 0.322314 0 -0.001006 -0.063923 0 3.984277 0 +C C123 1 0.55247814 0.66033274 0.94568372 1 0.386435 0 0.009523 -0.046654 0 3.970768 0 +C C124 1 0.46733859 0.32538766 0.05184988 1 0.354425 0 0.011371 -0.039325 0 3.957274 0 +C C125 1 0.27032264 0.60593277 0.13404576 1 0.408003 0 0.014175 -0.035675 0 3.952277 0 +C C126 1 0.11484584 0.88162060 0.64997377 1 0.422731 0 -0.001969 -0.066325 0 3.994982 0 +C C127 1 0.77071396 0.39330075 0.84945073 1 0.327892 0 0.014257 -0.040973 0 3.952381 0 +C C128 1 0.11353874 0.15994152 0.31219319 1 0.361064 0 -0.007683 -0.072066 0 4.034089 0 +C C129 1 0.84590667 0.85388754 0.66708884 1 0.406296 0 0.004339 -0.058329 0 4.014662 0 +C C130 1 0.89679158 0.06986563 0.60576031 1 0.338062 0 0.006796 -0.051377 0 3.963829 0 +C C131 1 0.04114129 0.91294031 0.33864512 1 0.429575 0 0.020273 -0.022219 0 3.940541 0 +C C132 1 0.58037185 0.57046659 0.86680994 1 0.433145 0 0.006531 -0.050616 0 3.987855 0 +C C133 1 0.44213493 0.41701684 0.12934915 1 0.394842 0 0.00481 -0.060168 0 4.004633 0 +C C134 1 0.40007884 0.65061745 0.17257591 1 0.368216 0 0.002954 -0.066608 0 4.015579 0 +C C135 1 0.63875660 0.34460294 0.81950803 1 0.381395 0 0.008214 -0.056714 0 3.995875 0 +C C136 1 0.71156216 0.11282776 0.43756962 1 0.216109 0 0.032402 0.055707 0 3.972127 0 +C C137 1 0.68730211 0.60868101 0.14956706 1 0.343766 0 0.013233 -0.050141 0 3.971847 0 +C C138 1 0.24238011 0.92721354 0.60375304 1 0.26116 0 0.041496 0.081529 0 3.928261 0 +C C139 1 0.29809746 0.17037931 0.60591878 1 0.299443 0 0.035304 0.083574 0 3.97446 0 +C C140 1 0.81879356 0.84824989 0.39506750 1 0.259689 0 0.040563 0.07269 0 3.954864 0 +C C141 1 0.17686965 0.69040611 0.93466421 1 0.261605 0 0.033069 0.091013 0 3.979497 0 +C C142 1 0.82583816 0.32228886 0.11451734 1 0.270621 0 0.034943 0.085819 0 3.970085 0 +C C143 1 0.80005409 0.57648104 0.07873718 1 0.259137 0 0.036236 0.060441 0 3.949569 0 +C C144 1 0.24052409 0.40728368 0.93258664 1 0.226877 0 0.038635 0.063152 0 3.950808 0 +C C145 1 0.21972088 0.20817497 0.63245569 1 -0.006224 0 -0.055168 -0.029887 0 4.149777 0 +C C146 1 0.87052330 0.78176263 0.38419049 1 0.033755 0 -0.040696 -0.009212 0 4.086497 0 +C C147 1 0.72910209 0.15954875 0.38077309 1 0.056526 0 -0.037462 0.012035 0 4.0684 0 +C C148 1 0.34593931 0.38311797 0.85261582 1 0.412098 0 0.019967 -0.031842 0 3.956743 0 +C C149 1 0.20770868 0.88650291 0.66119382 1 0.023467 0 -0.042448 0.001109 0 4.100684 0 +C C150 1 0.78228599 0.61142156 0.14354510 1 0.07917 0 -0.034789 0.01204 0 4.072609 0 +C C151 1 0.25187016 0.37631607 0.86594638 1 0.038367 0 -0.034021 0.014588 0 4.090885 0 +C C152 1 0.25280496 0.72167580 0.89663778 1 0.011854 0 -0.053779 -0.023079 0 4.125527 0 +C C153 1 0.75118080 0.33811756 0.16126695 1 0.000601 0 -0.052565 -0.021389 0 4.123352 0 +C C154 1 0.20832705 0.16449135 0.30605380 1 0.036678 0 -0.042192 -0.049573 0 4.09577 0 +C C155 1 0.75211387 0.84793114 0.68118840 1 0.050146 0 -0.039253 -0.043669 0 4.093567 0 +C C156 1 0.89944485 0.14888566 0.59812381 1 0.028698 0 -0.029689 -0.033367 0 4.045433 0 +C C157 1 0.11143698 0.86445275 0.35415876 1 -0.001811 0 -0.034197 -0.037548 0 4.087831 0 +C C158 1 0.58679496 0.64977471 0.87784874 1 -0.023054 0 -0.031089 -0.034684 0 4.065619 0 +C C159 1 0.32147124 0.67141652 0.91110754 1 0.367239 0 -0.006652 -0.058906 0 3.978854 0 +C C160 1 0.42580174 0.33888655 0.11716497 1 0.045208 0 -0.030464 -0.029083 0 4.056521 0 +C C161 1 0.30617341 0.65754989 0.18227025 1 0.04281 0 -0.033625 -0.034255 0 4.092618 0 +C C162 1 0.73135545 0.34468462 0.80010830 1 0.090701 0 -0.032758 -0.037301 0 4.069972 0 +C C163 1 0.80927077 0.27980604 0.63383113 1 -0.033499 0 -0.081923 -0.084701 0 3.650508 0 +C C164 1 0.22134584 0.74554142 0.33540747 1 -0.055371 0 -0.084584 -0.089791 0 3.663454 0 +C C165 1 0.33161284 0.27568992 0.27464843 1 -0.039154 0 -0.084819 -0.091649 0 3.661331 0 +C C166 1 0.66253733 0.71738395 0.71659296 1 -0.035146 0 -0.083622 -0.08869 0 3.658234 0 +C C167 1 0.19166179 0.77286269 0.20161987 1 -0.024312 0 -0.081298 -0.085388 0 3.643626 0 +C C168 1 0.82745541 0.22196076 0.76031080 1 -0.018607 0 -0.080451 -0.08241 0 3.643513 0 +C C169 1 0.66809655 0.78561672 0.84327590 1 -0.007079 0 -0.081626 -0.08591 0 3.653805 0 +C C170 1 0.69492197 0.37922701 0.12061028 1 0.36853 0 -0.005718 -0.052323 0 3.964062 0 +C C171 1 0.30844116 0.21908948 0.14524073 1 -0.042328 0 -0.082527 -0.085411 0 3.654999 0 +C C172 1 0.23390477 0.83153509 0.25343547 1 -0.042074 0 -0.080426 -0.082911 0 3.648101 0 +C C173 1 0.77876479 0.18032683 0.70002578 1 -0.066455 0 -0.084514 -0.089237 0 3.664095 0 +C C174 1 0.62078343 0.81817847 0.78026410 1 -0.044766 0 -0.084912 -0.09405 0 3.669016 0 +C C175 1 0.34416449 0.17330033 0.20603900 1 -0.052953 0 -0.083598 -0.087532 0 3.657674 0 +C C176 1 0.85750435 0.32163483 0.69459336 1 -0.049916 0 -0.083885 -0.091706 0 3.6646 0 +C C177 1 0.17939381 0.68683939 0.28319200 1 -0.021236 0 -0.083886 -0.090612 0 3.662805 0 +C C178 1 0.29541140 0.32140595 0.21420728 1 -0.031267 0 -0.085547 -0.087031 0 3.664076 0 +C C179 1 0.71021458 0.68492885 0.77910750 1 -0.050514 0 -0.084665 -0.086346 0 3.663595 0 +C C180 1 0.15825039 0.80847199 0.30978138 1 0.056656 0 -0.003321 0.079944 0 3.723364 0 +C C181 1 0.72892125 0.25518805 0.68448603 1 -0.004015 0 -0.084012 -0.085667 0 3.655234 0 +C C182 1 0.85910550 0.20380066 0.64831082 1 0.059405 0 -0.00197 0.077071 0 3.681421 0 +C C183 1 0.70622783 0.79903170 0.73250254 1 0.038805 0 -0.002424 0.084005 0 3.705092 0 +C C184 1 0.26606311 0.20629944 0.25572225 1 0.051409 0 -0.001659 0.085242 0 3.692984 0 +C C185 1 0.77637232 0.29783434 0.74567971 1 0.031931 0 -0.002071 0.08091 0 3.687327 0 +C C186 1 0.25529457 0.70984816 0.22774741 1 0.040815 0 -0.004133 0.083282 0 3.727108 0 +C C187 1 0.37243526 0.28905437 0.16402564 1 0.042647 0 -0.002974 0.078428 0 3.691934 0 +C C188 1 0.62552949 0.70423647 0.82792660 1 0.02122 0 -0.003205 0.07792 0 3.701744 0 +C C189 1 0.32729305 0.96483478 0.77079130 1 -0.043829 0 -0.244498 -0.405166 0 3.993712 0 +C C190 1 0.73758438 0.33286164 0.41057657 1 -0.078222 0 -0.239619 -0.403716 0 3.989333 0 +C C191 1 0.96986734 0.62685067 0.35372496 1 -0.047768 0 -0.237126 -0.399459 0 3.97196 0 +I I192 1 0.60058904 0.11284751 0.50696707 1 0.162151 0 0.078225 -0.023432 0 1.600309 0 +I I193 1 0.37810666 0.94424620 0.57414860 1 0.126719 0 0.053581 -0.063083 0 1.524096 0 +I I194 1 0.43041720 0.19011933 0.63666842 1 0.062374 0 0.038091 -0.065388 0 1.538753 0 +I I195 1 0.71098813 0.88496247 0.34093124 1 0.133992 0 0.080118 -0.018852 0 1.393694 0 +I I196 1 0.04714555 0.73469553 0.93930230 1 0.068415 0 0.01974 -0.089942 0 1.423868 0 +I I197 1 0.94352875 0.26549799 0.13564761 1 0.065091 0 0.030115 -0.085676 0 1.408621 0 +I I198 1 0.92183087 0.54883311 0.02845613 1 0.178819 0 0.113014 0.017337 0 1.686035 0 +I I199 1 0.12299010 0.41506502 0.99457191 1 0.168679 0 0.103503 0.011324 0 1.566904 0 +N N200 1 0.18790305 0.11897058 0.55214612 1 -0.810256 0 -0.286603 -0.171916 0 3.653146 0 +N N201 1 0.78409179 0.92547309 0.59248961 1 -0.812518 0 -0.285989 -0.194304 0 3.625941 0 +N N202 1 0.96894712 0.08999269 0.50599760 1 -0.799059 0 -0.28204 -0.197682 0 3.558483 0 +N N203 1 0.08176193 0.94655175 0.44264368 1 -0.807138 0 -0.298428 -0.241259 0 3.640466 0 +N N204 1 0.52692870 0.59210996 0.97252338 1 -0.806633 0 -0.289654 -0.203371 0 3.613602 0 +N N205 1 0.50508756 0.39095199 0.02724603 1 -0.796184 0 -0.289334 -0.199713 0 3.618716 0 +N N206 1 0.33838165 0.57097105 0.09860248 1 -0.809882 0 -0.290112 -0.199282 0 3.647115 0 +N N207 1 0.70589307 0.41988313 0.89439411 1 -0.798489 0 -0.280017 -0.189307 0 3.620933 0 +N N208 1 0.08693247 0.11829752 0.36737664 1 -0.811225 0 -0.293512 -0.196468 0 3.631863 0 +N N209 1 0.86466789 0.90005437 0.61407286 1 -0.807091 0 -0.278544 -0.185443 0 3.560447 0 +N N210 1 0.93637736 0.03420213 0.54961841 1 -0.8667 0 -0.289082 -0.219346 0 3.576805 0 +N N211 1 0.91858300 0.85343296 0.47476958 1 -0.766675 0 -0.264595 -0.147241 0 3.546251 0 +N N212 1 0.02458706 0.96135643 0.39180835 1 -0.81259 0 -0.289435 -0.174225 0 3.641457 0 +N N213 1 0.54547213 0.53673672 0.92367758 1 -0.83039 0 -0.292275 -0.20977 0 3.66746 0 +N N214 1 0.48879661 0.44769698 0.07530149 1 -0.843349 0 -0.294293 -0.213607 0 3.667256 0 +N N215 1 0.41879050 0.59884936 0.12189313 1 -0.813573 0 -0.291084 -0.180154 0 3.640094 0 +N N216 1 0.62410274 0.38915589 0.87611231 1 -0.810746 0 -0.283586 -0.175783 0 3.617214 0 +N N217 1 0.78145320 0.06537815 0.44490440 1 -0.778146 0 -0.29008 -0.228974 0 3.63655 0 +N N218 1 0.17585495 0.94594016 0.56247153 1 -0.753654 0 -0.261172 -0.223491 0 3.458195 0 +N N219 1 0.28003861 0.11831730 0.55726131 1 -0.718447 0 -0.276677 -0.269919 0 3.290093 0 +N N220 1 0.84782054 0.89014841 0.44864298 1 -0.809231 0 -0.288896 -0.235871 0 3.614194 0 +N N221 1 0.19617289 0.62853126 0.96903639 1 -0.690242 0 -0.285099 -0.290903 0 3.273832 0 +N N222 1 0.84478254 0.07928742 0.39252824 1 -0.815486 0 -0.288362 -0.177321 0 3.614856 0 +N N223 1 0.81656196 0.35027593 0.05244759 1 -0.7004 0 -0.286647 -0.285144 0 3.264881 0 +N N224 1 0.72179866 0.55532325 0.04886123 1 -0.784606 0 -0.283872 -0.23547 0 3.567109 0 +N N225 1 0.32149212 0.43223032 0.95637783 1 -0.782336 0 -0.294602 -0.240047 0 3.567816 0 +N N226 1 0.09651288 0.91696909 0.59169571 1 -0.811622 0 -0.288276 -0.172479 0 3.646894 0 +N N227 1 0.65201613 0.57522637 0.09369038 1 -0.805157 0 -0.284187 -0.154677 0 3.643242 0 +N N228 1 0.38684857 0.41629342 0.90593606 1 -0.805654 0 -0.284379 -0.167583 0 3.616267 0 +N N229 1 0.28640441 0.61684458 0.95315205 1 -0.840767 0 -0.298379 -0.1958 0 3.672926 0 +N N230 1 0.73404662 0.38477000 0.05668471 1 -0.813769 0 -0.301 -0.195856 0 3.670014 0 +N N231 1 0.16266877 0.09461024 0.39774585 1 -0.795746 0 -0.265986 -0.17802 0 3.528679 0 diff --git a/qmof_database/relaxed_structures/qmof-de01c79.cif b/qmof_database/relaxed_structures/qmof-de01c79.cif new file mode 100644 index 0000000000000000000000000000000000000000..694213a725501f4db3e8e305f32eb23f80f2155f --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-de01c79.cif @@ -0,0 +1,197 @@ +# generated using pymatgen +data_ZnH12C20N3O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.46298504 +_cell_length_b 14.42729939 +_cell_length_c 24.04955438 +_cell_angle_alpha 103.85868563 +_cell_angle_beta 90.00185973 +_cell_angle_gamma 104.98522664 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH12C20N3O5 +_chemical_formula_sum 'Zn4 H48 C80 N12 O20' +_cell_volume 2423.24966210 +_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 0.88943313 0.06857726 0.00783787 1 1.292133 0 0.672343 0.822551 0 2.391485 0 +Zn Zn1 1 0.82081081 0.93135846 0.49214128 1 1.291824 0 0.672085 0.822506 0 2.390084 0 +Zn Zn2 1 0.11057065 0.93142340 0.99216343 1 1.293212 0 0.672316 0.822451 0 2.39161 0 +Zn Zn3 1 0.17918395 0.06864294 0.50785805 1 1.291623 0 0.672118 0.822594 0 2.390004 0 +H H4 1 0.13461853 0.25499179 0.17074466 1 0.078093 0 0.106362 0.113147 0 0.993961 0 +H H5 1 0.87977102 0.74532160 0.32925479 1 0.080665 0 0.106221 0.112398 0 0.994386 0 +H H6 1 0.86538562 0.74500962 0.82925634 1 0.078075 0 0.106337 0.113134 0 0.993951 0 +H H7 1 0.12022397 0.25467758 0.67074506 1 0.080717 0 0.106226 0.112455 0 0.994322 0 +H H8 1 0.31224095 0.35015788 0.26512495 1 0.051687 0 0.106556 0.121601 0 0.990167 0 +H H9 1 0.96219481 0.65018793 0.23486752 1 0.060868 0 0.106306 0.121403 0 0.989662 0 +H H10 1 0.68777100 0.64984573 0.73487387 1 0.051491 0 0.106537 0.121614 0 0.990123 0 +H H11 1 0.03780568 0.34981421 0.76513192 1 0.06086 0 0.106318 0.12143 0 0.989611 0 +H H12 1 0.70456031 0.17427497 0.22923141 1 0.05982 0 0.109358 0.126591 0 0.988147 0 +H H13 1 0.53042064 0.82589377 0.27071239 1 0.073432 0 0.109249 0.126742 0 0.988365 0 +H H14 1 0.29544748 0.82572568 0.77076782 1 0.060006 0 0.109339 0.126582 0 0.988153 0 +H H15 1 0.46957754 0.17410911 0.72928881 1 0.073417 0 0.109245 0.126775 0 0.988322 0 +H H16 1 0.53118978 0.08218886 0.13567704 1 0.111955 0 0.105553 0.110376 0 1.033306 0 +H H17 1 0.44922446 0.91793497 0.36431649 1 0.102901 0 0.105644 0.110943 0 1.032469 0 +H H18 1 0.46880715 0.91780884 0.86432260 1 0.111956 0 0.105571 0.110418 0 1.033304 0 +H H19 1 0.55076799 0.08206717 0.63568336 1 0.102879 0 0.105635 0.110887 0 1.032462 0 +H H20 1 0.95649522 0.34626088 0.34102645 1 0.076461 0 0.105448 0.121712 0 0.989715 0 +H H21 1 0.61000408 0.65363621 0.15892986 1 0.06235 0 0.105737 0.12199 0 0.989137 0 +H H22 1 0.04351160 0.65374052 0.65897205 1 0.076534 0 0.105445 0.121711 0 0.989805 0 +H H23 1 0.38999956 0.34636150 0.84107186 1 0.061774 0 0.105728 0.122022 0 0.989137 0 +H H24 1 0.06363799 0.24315697 0.39839836 1 0.096392 0 0.103067 0.105678 0 1.010177 0 +H H25 1 0.82041368 0.75658295 0.10154550 1 0.079485 0 0.102978 0.105288 0 1.010237 0 +H H26 1 0.93636615 0.75684443 0.60160222 1 0.096455 0 0.103072 0.105678 0 1.010145 0 +H H27 1 0.17959129 0.24341475 0.89845580 1 0.079487 0 0.102957 0.105259 0 1.010249 0 +H H28 1 0.49923970 0.06996293 0.39651681 1 0.142856 0 0.105744 0.114464 0 1.038583 0 +H H29 1 0.42959125 0.93003352 0.10339681 1 0.158714 0 0.105711 0.114408 0 1.039138 0 +H H30 1 0.50075885 0.93004069 0.60348284 1 0.142811 0 0.105771 0.11451 0 1.038664 0 +H H31 1 0.57041640 0.06996418 0.89660325 1 0.158642 0 0.105692 0.114335 0 1.039215 0 +H H32 1 0.39381041 0.16918671 0.33780066 1 0.063742 0 0.111432 0.129664 0 0.978459 0 +H H33 1 0.22480575 0.83094420 0.16213428 1 0.075896 0 0.111266 0.129633 0 0.978199 0 +H H34 1 0.60619484 0.83081690 0.66219774 1 0.063667 0 0.11143 0.12969 0 0.978442 0 +H H35 1 0.77519936 0.16905647 0.83786620 1 0.075849 0 0.111289 0.129643 0 0.978191 0 +H H36 1 0.53140708 0.11984333 0.03920775 1 0.164793 0 0.125078 0.105191 0 1.019836 0 +H H37 1 0.41151492 0.87996048 0.46072470 1 0.16566 0 0.124717 0.105243 0 1.018621 0 +H H38 1 0.46858851 0.88015437 0.96079147 1 0.164843 0 0.125049 0.105169 0 1.019877 0 +H H39 1 0.58848118 0.12004092 0.53927547 1 0.165688 0 0.124661 0.105203 0 1.018637 0 +H H40 1 0.39361737 0.26090068 0.03876658 1 0.134956 0 0.116404 0.125479 0 1.013032 0 +H H41 1 0.13270261 0.73885902 0.46115877 1 0.115958 0 0.116349 0.125329 0 1.013773 0 +H H42 1 0.60637748 0.73909554 0.96123285 1 0.134749 0 0.116402 0.125483 0 1.01307 0 +H H43 1 0.86729543 0.26114091 0.53884201 1 0.115961 0 0.116353 0.125329 0 1.013787 0 +H H44 1 0.92097038 0.41385517 0.98686212 1 0.116548 0 0.109405 0.108544 0 1.046236 0 +H H45 1 0.50732986 0.58610105 0.51323587 1 0.112446 0 0.109212 0.108476 0 1.045774 0 +H H46 1 0.07902633 0.58614476 0.01313908 1 0.116603 0 0.109401 0.108557 0 1.046281 0 +H H47 1 0.49266952 0.41389887 0.48676325 1 0.112422 0 0.109202 0.108463 0 1.045715 0 +H H48 1 0.03800674 0.26820157 0.99168552 1 0.135427 0 0.119914 0.091931 0 1.035167 0 +H H49 1 0.76985911 0.73181023 0.50841978 1 0.127995 0 0.120266 0.092235 0 1.03457 0 +H H50 1 0.96199302 0.73179910 0.00831537 1 0.135395 0 0.119914 0.091962 0 1.035135 0 +H H51 1 0.23013894 0.26818969 0.49158017 1 0.128113 0 0.120248 0.092215 0 1.034595 0 +C C52 1 0.31969189 0.16178632 0.14794716 1 -0.038455 0 -0.030665 -0.066997 0 3.997369 0 +C C53 1 0.15811381 0.83843132 0.35203475 1 -0.021329 0 -0.029847 -0.066004 0 3.995135 0 +C C54 1 0.68030578 0.83821286 0.85205227 1 -0.038472 0 -0.030624 -0.067004 0 3.997438 0 +C C55 1 0.84187522 0.16156934 0.64796448 1 -0.021369 0 -0.029828 -0.065972 0 3.99497 0 +C C56 1 0.26044411 0.23868504 0.18399201 1 -0.011571 0 -0.083312 -0.069286 0 3.988503 0 +C C57 1 0.02189298 0.76160247 0.31599346 1 -0.038718 0 -0.083612 -0.069094 0 3.989198 0 +C C58 1 0.73955699 0.76131562 0.81600764 1 -0.011565 0 -0.083305 -0.069251 0 3.988518 0 +C C59 1 0.97810238 0.23839745 0.68400608 1 -0.038578 0 -0.083703 -0.069282 0 3.989205 0 +C C60 1 0.35803300 0.29130980 0.23620438 1 -0.006136 0 -0.105338 -0.209784 0 4.011809 0 +C C61 1 0.06686020 0.70900294 0.26378372 1 0.078807 0 -0.105063 -0.209344 0 4.011542 0 +C C62 1 0.64197396 0.70869455 0.76379412 1 -0.005922 0 -0.105341 -0.209837 0 4.011872 0 +C C63 1 0.93314052 0.29099698 0.73621624 1 0.078685 0 -0.105089 -0.209352 0 4.011491 0 +C C64 1 0.51591515 0.26643612 0.25233529 1 0.358302 0 0.084005 0.264122 0 4.057519 0 +C C65 1 0.24957424 0.73380003 0.24763489 1 0.32962 0 0.084457 0.264066 0 4.054513 0 +C C66 1 0.48409107 0.73356676 0.74766426 1 0.358426 0 0.084057 0.264128 0 4.057488 0 +C C67 1 0.75042686 0.26620063 0.75236600 1 0.329404 0 0.084522 0.264108 0 4.054688 0 +C C68 1 0.57948518 0.19159497 0.21628864 1 0.045472 0 -0.102683 -0.205159 0 3.995753 0 +C C69 1 0.38804680 0.80864140 0.28365762 1 0.015756 0 -0.102569 -0.204924 0 3.99284 0 +C C70 1 0.42052141 0.80840864 0.78370934 1 0.045156 0 -0.102658 -0.205086 0 3.99562 0 +C C71 1 0.61195347 0.19136297 0.71634338 1 0.01572 0 -0.102631 -0.205131 0 3.993081 0 +C C72 1 0.48141519 0.13977415 0.16425503 1 -0.044109 0 -0.081359 -0.066054 0 3.977258 0 +C C73 1 0.34182570 0.86042677 0.33571250 1 -0.049473 0 -0.081637 -0.067079 0 3.974638 0 +C C74 1 0.51859067 0.86022800 0.83574608 1 -0.044131 0 -0.081423 -0.066165 0 3.977317 0 +C C75 1 0.65816579 0.13957611 0.66428745 1 -0.049486 0 -0.081566 -0.066838 0 3.974469 0 +C C76 1 0.21013143 0.10333136 0.09306659 1 1.577729 0 0.210749 0.580085 0 4.189259 0 +C C77 1 0.10709104 0.89677363 0.40697833 1 1.554954 0 0.210491 0.57972 0 4.188349 0 +C C78 1 0.78986795 0.89666856 0.90693461 1 1.577788 0 0.210833 0.580241 0 4.189169 0 +C C79 1 0.89289823 0.10322481 0.59302141 1 1.554957 0 0.210591 0.579865 0 4.188397 0 +C C80 1 0.67029884 0.26262222 0.33628460 1 0.383954 0 0.081265 0.257965 0 4.063248 0 +C C81 1 0.40764419 0.73739063 0.16366827 1 0.391305 0 0.081192 0.257801 0 4.063022 0 +C C82 1 0.32970775 0.73738141 0.66371588 1 0.383919 0 0.081306 0.258 0 4.063181 0 +C C83 1 0.59236287 0.26260856 0.83633449 1 0.391569 0 0.081272 0.257695 0 4.062925 0 +C C84 1 0.85849347 0.28554543 0.35360065 1 0.009673 0 -0.107586 -0.212663 0 4.013061 0 +C C85 1 0.57282996 0.71437433 0.14634407 1 0.019565 0 -0.107789 -0.212686 0 4.01279 0 +C C86 1 0.14151238 0.71445671 0.64639837 1 0.009063 0 -0.107587 -0.212674 0 4.01304 0 +C C87 1 0.42717709 0.28562485 0.85365744 1 0.02003 0 -0.107793 -0.212709 0 4.012773 0 +C C88 1 0.91713042 0.22806093 0.38519721 1 -0.054922 0 -0.087168 -0.077347 0 4.000306 0 +C C89 1 0.68907223 0.77178940 0.11474725 1 -0.037944 0 -0.086957 -0.076601 0 4.000488 0 +C C90 1 0.08287446 0.77194194 0.61480192 1 -0.05425 0 -0.087165 -0.077307 0 4.000319 0 +C C91 1 0.31093200 0.22820682 0.88525260 1 -0.038127 0 -0.086922 -0.076464 0 4.000441 0 +C C92 1 0.78919896 0.14894949 0.39984457 1 -0.006793 0 -0.027761 -0.05895 0 3.982551 0 +C C93 1 0.64037297 0.85092431 0.10007822 1 0.00861 0 -0.028072 -0.061043 0 3.9855 0 +C C94 1 0.21080287 0.85105265 0.60015528 1 -0.006792 0 -0.027781 -0.059077 0 3.982648 0 +C C95 1 0.35963164 0.14907264 0.89992131 1 0.008924 0 -0.028068 -0.061198 0 3.985693 0 +C C96 1 0.59996440 0.12883214 0.38327635 1 -0.019514 0 -0.080914 -0.068415 0 3.964064 0 +C C97 1 0.47134185 0.87113778 0.11664834 1 -0.083295 0 -0.080864 -0.067119 0 3.963183 0 +C C98 1 0.40003647 0.87117075 0.61672444 1 -0.019479 0 -0.080954 -0.068436 0 3.964108 0 +C C99 1 0.52866409 0.12885917 0.88335119 1 -0.083324 0 -0.080816 -0.066942 0 3.96308 0 +C C100 1 0.54036149 0.18500632 0.35131925 1 -0.035111 0 -0.098564 -0.196659 0 3.985707 0 +C C101 1 0.35545784 0.81503160 0.14861341 1 -0.037788 0 -0.097976 -0.196455 0 3.984436 0 +C C102 1 0.45964071 0.81499656 0.64868029 1 -0.035174 0 -0.098619 -0.196744 0 3.985687 0 +C C103 1 0.64455093 0.18496832 0.85138780 1 -0.0378 0 -0.098071 -0.196461 0 3.984286 0 +C C104 1 0.85270544 0.08824606 0.43442385 1 1.54122 0 0.209853 0.580713 0 4.191595 0 +C C105 1 0.76459852 0.91160400 0.06550980 1 1.553633 0 0.209956 0.580306 0 4.194718 0 +C C106 1 0.14729981 0.91175756 0.56557579 1 1.541258 0 0.209949 0.580913 0 4.191416 0 +C C107 1 0.23540802 0.08839148 0.93448910 1 1.55426 0 0.209895 0.580181 0 4.194699 0 +C C108 1 0.61298502 0.18720000 0.02883022 1 0.490541 0 0.060626 0.107023 0 3.881202 0 +C C109 1 0.42573573 0.81261309 0.47112814 1 0.443621 0 0.06101 0.106811 0 3.882284 0 +C C110 1 0.38701191 0.81279770 0.97116942 1 0.490461 0 0.060636 0.107064 0 3.881221 0 +C C111 1 0.57426000 0.18738757 0.52887108 1 0.443734 0 0.061093 0.106897 0 3.882313 0 +C C112 1 0.53690361 0.26539736 0.02822806 1 0.00172 0 -0.067085 -0.141196 0 3.910222 0 +C C113 1 0.27152037 0.73439661 0.47170565 1 0.052201 0 -0.066907 -0.141001 0 3.911018 0 +C C114 1 0.46309064 0.73460034 0.97177116 1 0.002002 0 -0.067129 -0.141393 0 3.910432 0 +C C115 1 0.72847938 0.26560405 0.52829441 1 0.052115 0 -0.066901 -0.141013 0 3.911036 0 +C C116 1 0.64611577 0.34802226 0.01192463 1 -0.060622 0 0.01453 0.050824 0 3.984846 0 +C C117 1 0.29822256 0.65178155 0.48801532 1 -0.025188 0 0.014246 0.050623 0 3.986749 0 +C C118 1 0.35388094 0.65197766 0.98807574 1 -0.060551 0 0.014588 0.051019 0 3.984817 0 +C C119 1 0.70177720 0.34821911 0.51198557 1 -0.025111 0 0.014215 0.050548 0 3.986783 0 +C C120 1 0.83063823 0.35089318 0.99928698 1 0.019644 0 -0.072703 -0.147349 0 3.928747 0 +C C121 1 0.47988447 0.64899550 0.50073637 1 -0.005095 0 -0.072575 -0.147374 0 3.929734 0 +C C122 1 0.16935773 0.64910526 0.00071359 1 0.019484 0 -0.072705 -0.147399 0 3.928805 0 +C C123 1 0.52011722 0.35100369 0.49926390 1 -0.005226 0 -0.072531 -0.147288 0 3.929742 0 +C C124 1 0.89657439 0.27040084 0.00163966 1 0.496371 0 0.056832 0.10714 0 3.894479 0 +C C125 1 0.62621291 0.72952789 0.49840201 1 0.481727 0 0.056496 0.106182 0 3.895072 0 +C C126 1 0.10342328 0.72959834 0.99836102 1 0.496366 0 0.056874 0.107103 0 3.894264 0 +C C127 1 0.37378453 0.27047351 0.50159732 1 0.481568 0 0.056503 0.106173 0 3.895092 0 +C C128 1 0.56810810 0.42923391 0.00625738 1 0.944415 0 0.252974 0.249087 0 3.970271 0 +C C129 1 0.13899806 0.57066369 0.49371176 1 0.975895 0 0.25319 0.249622 0 3.972804 0 +C C130 1 0.43188786 0.57076453 0.99374277 1 0.944439 0 0.253004 0.248992 0 3.9704 0 +C C131 1 0.86100511 0.42933846 0.50628892 1 0.97595 0 0.253132 0.249655 0 3.972692 0 +N N132 1 0.78818531 0.18933684 0.01497246 1 -1.24768 0 -0.317557 -0.192462 0 3.508739 0 +N N133 1 0.59883868 0.81055449 0.48502787 1 -1.230671 0 -0.317278 -0.191404 0 3.508356 0 +N N134 1 0.21181102 0.81066235 0.98502780 1 -1.247673 0 -0.317563 -0.192324 0 3.508476 0 +N N135 1 0.40115973 0.18944617 0.51497177 1 -1.230661 0 -0.317285 -0.191459 0 3.508378 0 +N N136 1 0.38189041 0.41511430 0.00806589 1 -0.527697 0 -0.136597 -0.125343 0 3.198494 0 +N N137 1 0.96697896 0.58490639 0.49189319 1 -0.553965 0 -0.136968 -0.125117 0 3.201363 0 +N N138 1 0.61810458 0.58488488 0.99193437 1 -0.527711 0 -0.136639 -0.125352 0 3.198492 0 +N N139 1 0.03302079 0.41509427 0.50810729 1 -0.554042 0 -0.136932 -0.125078 0 3.201325 0 +N N140 1 0.31262578 0.48730681 0.00161771 1 -0.55181 0 -0.140865 -0.131716 0 3.193615 0 +N N141 1 0.82538418 0.51281822 0.49836888 1 -0.544896 0 -0.140555 -0.132421 0 3.199585 0 +N N142 1 0.68737152 0.51269163 0.99838287 1 -0.551724 0 -0.140885 -0.13178 0 3.19344 0 +N N143 1 0.17461424 0.48718244 0.50163118 1 -0.544876 0 -0.140563 -0.132422 0 3.199596 0 +O O144 1 0.25852899 0.02729347 0.06520872 1 -1.168459 0 -0.311354 -0.53922 0 2.341326 0 +O O145 1 0.23146032 0.97283467 0.43483828 1 -1.175936 0 -0.311158 -0.539053 0 2.340808 0 +O O146 1 0.74147321 0.97270942 0.93479165 1 -1.168484 0 -0.311385 -0.539298 0 2.341325 0 +O O147 1 0.76852687 0.02716229 0.56516250 1 -1.175918 0 -0.311205 -0.539079 0 2.340805 0 +O O148 1 0.07730448 0.13402284 0.07768031 1 -1.173505 0 -0.319347 -0.550029 0 2.341179 0 +O O149 1 0.94363945 0.86597836 0.42237998 1 -1.169603 0 -0.319282 -0.549745 0 2.341069 0 +O O150 1 0.92269260 0.86597783 0.92232183 1 -1.173546 0 -0.319402 -0.55009 0 2.341232 0 +O O151 1 0.05634639 0.13401860 0.57761872 1 -1.169507 0 -0.319295 -0.549862 0 2.341239 0 +O O152 1 0.02201527 0.11747510 0.45383066 1 -1.180957 0 -0.315548 -0.562391 0 2.36703 0 +O O153 1 0.90480068 0.88243077 0.04617028 1 -1.183004 0 -0.315634 -0.561639 0 2.367499 0 +O O154 1 0.97798485 0.88252630 0.54616784 1 -1.180888 0 -0.315565 -0.562437 0 2.366897 0 +O O155 1 0.09520734 0.11756767 0.95382947 1 -1.183813 0 -0.315696 -0.561659 0 2.36736 0 +O O156 1 0.73297405 0.01267504 0.44277994 1 -1.164134 0 -0.311273 -0.53135 0 2.309228 0 +O O157 1 0.72030644 0.98711745 0.05710896 1 -1.160218 0 -0.311179 -0.531017 0 2.311985 0 +O O158 1 0.26702451 0.98732858 0.55722013 1 -1.164294 0 -0.311315 -0.531449 0 2.309294 0 +O O159 1 0.27969303 0.01287729 0.94288984 1 -1.16001 0 -0.311085 -0.530855 0 2.311966 0 +O O160 1 0.61159778 0.31958716 0.30454140 1 -1.101608 0 -0.169974 -0.241862 0 2.508716 0 +O O161 1 0.29194352 0.68051747 0.19544361 1 -1.098036 0 -0.17068 -0.242208 0 2.50859 0 +O O162 1 0.38840674 0.68041499 0.69545887 1 -1.101547 0 -0.169989 -0.241862 0 2.508609 0 +O O163 1 0.70806086 0.31948172 0.80455832 1 -1.098005 0 -0.170727 -0.242175 0 2.508569 0 diff --git a/qmof_database/relaxed_structures/qmof-e3eba30.cif b/qmof_database/relaxed_structures/qmof-e3eba30.cif new file mode 100644 index 0000000000000000000000000000000000000000..2efc748d823480d75c04381895bfe4c223c35865 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-e3eba30.cif @@ -0,0 +1,106 @@ +# generated using pymatgen +data_H12RhC16(NO)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.51303667 +_cell_length_b 10.24864411 +_cell_length_c 10.46986739 +_cell_angle_alpha 74.45930540 +_cell_angle_beta 64.35793241 +_cell_angle_gamma 64.09100917 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural H12RhC16(NO)4 +_chemical_formula_sum 'H24 Rh2 C32 N8 O8' +_cell_volume 823.82220452 +_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 0.74790479 0.78452909 0.09441092 1 0 0.099118 0.094557 0 1.04209 0 +H H1 1 0.25209001 0.21546736 0.90559647 1 0 0.09913 0.094567 0 1.042155 0 +H H2 1 0.77667556 0.92460301 0.85728679 1 0 0.09675 0.090888 0 1.043479 0 +H H3 1 0.22331874 0.07540005 0.14272379 1 0 0.096832 0.091057 0 1.043527 0 +H H4 1 0.61557431 0.92620850 0.72140048 1 0 0.100703 0.099033 0 0.996208 0 +H H5 1 0.38442331 0.07379778 0.27860507 1 0 0.100699 0.099018 0 0.996217 0 +H H6 1 0.42294860 0.78889607 0.82632640 1 0 0.096982 0.093323 0 1.04373 0 +H H7 1 0.57705070 0.21110906 0.17367499 1 0 0.097015 0.093339 0 1.043651 0 +H H8 1 0.39131498 0.65215775 0.06695997 1 0 0.101313 0.10276 0 1.017582 0 +H H9 1 0.60868365 0.34784079 0.93303869 1 0 0.101328 0.102811 0 1.017625 0 +H H10 1 0.00677527 0.09060826 0.36916313 1 0 0.101784 0.104316 0 1.020284 0 +H H11 1 0.99322442 0.90939889 0.63082609 1 0 0.101815 0.104315 0 1.020258 0 +H H12 1 0.18017887 0.83378609 0.30368056 1 0 0.100104 0.108293 0 1.011168 0 +H H13 1 0.81982652 0.16621573 0.69631649 1 0 0.100113 0.108295 0 1.01126 0 +H H14 1 0.04793546 0.68839464 0.27488601 1 0 0.094867 0.084207 0 1.048643 0 +H H15 1 0.95207011 0.31160395 0.72511471 1 0 0.094858 0.084197 0 1.048624 0 +H H16 1 0.74153287 0.79032809 0.32172803 1 0 0.101296 0.111176 0 1.024023 0 +H H17 1 0.25847300 0.20966715 0.67826776 1 0 0.101283 0.111139 0 1.024016 0 +H H18 1 0.57033667 0.04553169 0.38751737 1 0 0.10239 0.101954 0 1.032043 0 +H H19 1 0.42966393 0.95446783 0.61247357 1 0 0.102379 0.101961 0 1.032084 0 +H H20 1 0.00571163 0.38640278 0.32039905 1 0 0.125598 0.106888 0 0.99388 0 +H H21 1 0.99429741 0.61359583 0.67960224 1 0 0.125583 0.106847 0 0.993846 0 +H H22 1 0.27291123 0.36514528 0.33438986 1 0 0.119651 0.098366 0 1.023777 0 +H H23 1 0.72709901 0.63485878 0.66560949 1 0 0.11965 0.098374 0 1.023849 0 +Rh Rh24 1 0.62434315 0.50961415 0.49556045 1 0 0.64891 0.546913 0 3.770272 0 +Rh Rh25 1 0.37566357 0.49038445 0.50444077 1 0 0.648819 0.546761 0 3.770322 0 +C C26 1 0.54857405 0.62801330 0.23866478 1 0 0.210097 0.527857 0 4.140928 0 +C C27 1 0.45143015 0.37198307 0.76133422 1 0 0.210095 0.527835 0 4.141047 0 +C C28 1 0.56803006 0.70961692 0.09507630 1 0 -0.024183 -0.04755 0 4.006773 0 +C C29 1 0.43196784 0.29038057 0.90492580 1 0 -0.024196 -0.047578 0 4.006725 0 +C C30 1 0.67757090 0.78561450 0.03501052 1 0 -0.086342 -0.096674 0 3.974363 0 +C C31 1 0.32242740 0.21438195 0.96499552 1 0 -0.086312 -0.096625 0 3.974425 0 +C C32 1 0.69371412 0.86371294 0.90145372 1 0 -0.090529 -0.080079 0 3.997603 0 +C C33 1 0.30628045 0.13628679 0.09855384 1 0 -0.090632 -0.080229 0 3.997708 0 +C C34 1 0.60221855 0.86522439 0.82623217 1 0 -0.084599 -0.065547 0 3.973914 0 +C C35 1 0.39778070 0.13477532 0.17377261 1 0 -0.084589 -0.065585 0 3.974035 0 +C C36 1 0.49358340 0.78874261 0.88519209 1 0 -0.094998 -0.093806 0 4.013022 0 +C C37 1 0.50641169 0.21126144 0.11481122 1 0 -0.095051 -0.093799 0 4.013095 0 +C C38 1 0.47574997 0.71185174 0.01944456 1 0 -0.088131 -0.09681 0 3.970896 0 +C C39 1 0.52424999 0.28814905 0.98055870 1 0 -0.088155 -0.096904 0 3.970936 0 +C C40 1 0.67816398 0.23634322 0.41679149 1 0 0.20887 0.526489 0 4.147106 0 +C C41 1 0.32184049 0.76365531 0.58320491 1 0 0.208889 0.526566 0 4.147051 0 +C C42 1 0.77934600 0.08387209 0.37928491 1 0 -0.026811 -0.053403 0 4.012043 0 +C C43 1 0.22064832 0.91612851 0.62070722 1 0 -0.026849 -0.053564 0 4.012365 0 +C C44 1 0.95116968 0.02408749 0.35658039 1 0 -0.084707 -0.096577 0 3.975356 0 +C C45 1 0.04883156 0.97591319 0.64341476 1 0 -0.084678 -0.09642 0 3.975493 0 +C C46 1 0.04700689 0.88163716 0.32024683 1 0 -0.091782 -0.081214 0 3.991081 0 +C C47 1 0.95299130 0.11836791 0.67975022 1 0 -0.091778 -0.081242 0 3.991095 0 +C C48 1 0.97187342 0.79879844 0.30568657 1 0 -0.096324 -0.085634 0 4.015455 0 +C C49 1 0.02813033 0.20119901 0.69431135 1 0 -0.096339 -0.085624 0 4.015598 0 +C C50 1 0.80040449 0.85651895 0.33015591 1 0 -0.095387 -0.090817 0 3.994681 0 +C C51 1 0.19959068 0.14348502 0.66984166 1 0 -0.095327 -0.090766 0 3.994686 0 +C C52 1 0.70429108 0.99879441 0.36712883 1 0 -0.085677 -0.097521 0 3.969075 0 +C C53 1 0.29571392 0.00120296 0.63286290 1 0 -0.08572 -0.097521 0 3.968751 0 +C C54 1 0.00349257 0.43760764 0.40035485 1 0 0.04743 0.027671 0 3.920615 0 +C C55 1 0.99650904 0.56239204 0.59964712 1 0 0.047516 0.027829 0 3.920433 0 +C C56 1 0.15047930 0.42547680 0.40843230 1 0 0.051609 0.032293 0 3.926424 0 +C C57 1 0.84952350 0.57452286 0.59156730 1 0 0.05153 0.032136 0 3.926562 0 +N N58 1 0.85185946 0.51224639 0.49205777 1 0 -0.328365 -0.145528 0 3.567663 0 +N N59 1 0.14813450 0.48775216 0.50794366 1 0 -0.328487 -0.145641 0 3.567694 0 +N N60 1 0.89989249 0.40562120 0.97747473 1 0 0.018236 0.01429 0 2.831717 0 +N N61 1 0.10010401 0.59437956 0.02252701 1 0 0.018174 0.014217 0 2.831756 0 +N N62 1 0.83950733 0.34488984 0.07618073 1 0 0.025163 0.03365 0 2.844753 0 +N N63 1 0.16048586 0.65510769 0.92382605 1 0 0.025218 0.033718 0 2.84478 0 +N N64 1 0.04717541 0.01800956 0.00043567 1 0 0.011795 0.009662 0 2.888806 0 +N N65 1 0.95282345 0.98199117 0.99956326 1 0 0.012006 0.009878 0 2.888798 0 +O O66 1 0.65679783 0.60632972 0.29173832 1 0 -0.29857 -0.450223 0 2.450388 0 +O O67 1 0.34319797 0.39366447 0.70826357 1 0 -0.298536 -0.450189 0 2.450322 0 +O O68 1 0.42391167 0.58564522 0.29948362 1 0 -0.295075 -0.440232 0 2.442257 0 +O O69 1 0.57608786 0.41435116 0.70051718 1 0 -0.295091 -0.440235 0 2.442334 0 +O O70 1 0.75533893 0.30620869 0.42811747 1 0 -0.294874 -0.448096 0 2.483737 0 +O O71 1 0.24465923 0.69379095 0.57188203 1 0 -0.294863 -0.448096 0 2.483689 0 +O O72 1 0.52167126 0.28697863 0.43564678 1 0 -0.296302 -0.444826 0 2.438943 0 +O O73 1 0.47833182 0.71301769 0.56434884 1 0 -0.296341 -0.44489 0 2.438934 0 diff --git a/qmof_database/relaxed_structures/qmof-e4a5205.cif b/qmof_database/relaxed_structures/qmof-e4a5205.cif new file mode 100644 index 0000000000000000000000000000000000000000..9fbfb31cf51c441044e4abe17380f86263f06afd --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-e4a5205.cif @@ -0,0 +1,168 @@ +# generated using pymatgen +data_CdNiH11C10N7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.74402861 +_cell_length_b 12.32608064 +_cell_length_c 13.77680000 +_cell_angle_alpha 90.00000000 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 90.00000000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdNiH11C10N7 +_chemical_formula_sum 'Cd4 Ni4 H44 C40 N28' +_cell_volume 1315.04406976 +_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 +Cd Cd0 1 0.74999981 0.47750053 0.64197274 1 0 1.107047 0 1.901006 0 0 0.915796 0 2.384066 0 0 0.962564 0 2.339061 0 1.273735 0 0.81374 0.882831 0 2.414937 0 +Cd Cd1 1 0.24999908 0.02249701 0.14197274 1 0 1.107093 0 1.901021 0 0 0.915866 0 2.384059 0 0 0.962632 0 2.339056 0 1.273742 0 0.813749 0.882902 0 2.414933 0 +Cd Cd2 1 0.75000110 0.97750050 0.85802726 1 0 1.107027 0 1.90105 0 0 0.915779 0 2.384101 0 0 0.962548 0 2.339097 0 1.273732 0 0.813738 0.882814 0 2.414973 0 +Cd Cd3 1 0.24999908 0.52249618 0.35802654 1 0 1.107079 0 1.901039 0 0 0.915847 0 2.38408 0 0 0.962614 0 2.339077 0 1.273784 0 0.813746 0.882883 0 2.414956 0 +Ni Ni4 1 0.74999981 0.76043718 0.25602607 1 0 0.095023 0 3.630731 0 0 0.117156 0 4.101955 0 0 0.11886 0 4.054877 0 0.651757 0 0.416154 0.125678 0 4.126326 0 +Ni Ni5 1 0.24999908 0.73956355 0.75602099 1 0 0.094875 0 3.630852 0 0 0.117127 0 4.101916 0 0 0.118898 0 4.054823 0 0.651351 0 0.416149 0.125646 0 4.126332 0 +Ni Ni6 1 0.74999852 0.26043639 0.24397320 1 0 0.094835 0 3.630914 0 0 0.116997 0 4.102074 0 0 0.118749 0 4.054964 0 0.651676 0 0.416134 0.125527 0 4.126446 0 +Ni Ni7 1 0.25000037 0.23956358 0.74397756 1 0 0.094854 0 3.630918 0 0 0.117057 0 4.10203 0 0 0.118831 0 4.054936 0 0.651335 0 0.416126 0.125595 0 4.126415 0 +H H8 1 0.85586461 0.57052604 0.16591879 1 0 0.274887 0 0.902742 0 0 0.276858 0 0.947856 0 0 0.279193 0 0.9485 0 0.408364 0 0.293825 0.275302 0 0.947408 0 +H H9 1 0.14413428 0.92947550 0.66591879 1 0 0.27491 0 0.902663 0 0 0.276877 0 0.947787 0 0 0.279212 0 0.948433 0 0.408343 0 0.293832 0.275321 0 0.947338 0 +H H10 1 0.64413502 0.07052607 0.33408193 1 0 0.274875 0 0.902747 0 0 0.276845 0 0.947867 0 0 0.27918 0 0.948513 0 0.408365 0 0.293827 0.275289 0 0.94742 0 +H H11 1 0.35586645 0.42947472 0.83408121 1 0 0.274883 0 0.902682 0 0 0.276853 0 0.947799 0 0 0.279188 0 0.948446 0 0.408341 0 0.293835 0.275296 0 0.947351 0 +H H12 1 0.14413557 0.42947472 0.83408121 1 0 0.274876 0 0.902744 0 0 0.276845 0 0.947859 0 0 0.27918 0 0.948506 0 0.40836 0 0.293827 0.275291 0 0.947408 0 +H H13 1 0.85586461 0.07052688 0.33408121 1 0 0.274908 0 0.902704 0 0 0.276878 0 0.947822 0 0 0.279213 0 0.948468 0 0.40837 0 0.293823 0.275322 0 0.947374 0 +H H14 1 0.35586516 0.92947550 0.66591952 1 0 0.274898 0 0.902681 0 0 0.276863 0 0.94781 0 0 0.279199 0 0.948455 0 0.40834 0 0.293828 0.275307 0 0.947362 0 +H H15 1 0.64413502 0.57052604 0.16591807 1 0 0.274876 0 0.902745 0 0 0.276847 0 0.947863 0 0 0.279181 0 0.948507 0 0.408364 0 0.293827 0.27529 0 0.947416 0 +H H16 1 0.74999981 0.43491278 0.44082878 1 0 0.33358 0 0.907077 0 0 0.324846 0 0.959417 0 0 0.329199 0 0.957873 0 0.417436 0 0.286682 0.321795 0 0.960436 0 +H H17 1 0.25000037 0.06508638 0.94083169 1 0 0.333587 0 0.907092 0 0 0.324855 0 0.959432 0 0 0.329208 0 0.957888 0 0.417465 0 0.286687 0.321806 0 0.960447 0 +H H18 1 0.74999981 0.93491275 0.05917049 1 0 0.33358 0 0.907077 0 0 0.324845 0 0.959421 0 0 0.329197 0 0.957877 0 0.417438 0 0.286683 0.321795 0 0.960438 0 +H H19 1 0.25000037 0.56508636 0.55916831 1 0 0.333595 0 0.907091 0 0 0.32486 0 0.95944 0 0 0.329213 0 0.957895 0 0.417481 0 0.286687 0.321812 0 0.960453 0 +H H20 1 0.85565929 0.54898716 0.45413231 1 0 0.330918 0 0.921004 0 0 0.31972 0 0.978423 0 0 0.324702 0 0.976098 0 0.440448 0 0.281928 0.31619 0 0.980074 0 +H H21 1 0.14434089 0.95101114 0.95413086 1 0 0.330967 0 0.920958 0 0 0.319782 0 0.978346 0 0 0.324763 0 0.976022 0 0.440406 0 0.281968 0.316252 0 0.979998 0 +H H22 1 0.64434163 0.04898719 0.04586769 1 0 0.330917 0 0.92101 0 0 0.319723 0 0.97842 0 0 0.324704 0 0.976094 0 0.440433 0 0.281929 0.316193 0 0.98007 0 +H H23 1 0.35565855 0.45101198 0.54586914 1 0 0.330967 0 0.920984 0 0 0.319788 0 0.978358 0 0 0.324767 0 0.976035 0 0.440413 0 0.281962 0.316258 0 0.980009 0 +H H24 1 0.14434089 0.45101198 0.54586987 1 0 0.331028 0 0.920974 0 0 0.319834 0 0.978363 0 0 0.324813 0 0.97604 0 0.440448 0 0.281997 0.316304 0 0.980014 0 +H H25 1 0.85565929 0.04898719 0.04586842 1 0 0.330916 0 0.921004 0 0 0.319718 0 0.978423 0 0 0.3247 0 0.976097 0 0.440445 0 0.281925 0.316188 0 0.980074 0 +H H26 1 0.35565984 0.95101114 0.95413086 1 0 0.330958 0 0.920969 0 0 0.319771 0 0.978363 0 0 0.324752 0 0.976039 0 0.440399 0 0.281958 0.316242 0 0.980014 0 +H H27 1 0.64434163 0.54898716 0.45413231 1 0 0.330918 0 0.921006 0 0 0.319722 0 0.978418 0 0 0.324703 0 0.976092 0 0.440434 0 0.281929 0.316192 0 0.980069 0 +H H28 1 0.74999981 0.62297256 0.84101896 1 0 0.091005 0 0.934689 0 0 0.1 0 0.998834 0 0 0.101353 0 0.999092 0 0.074559 0 0.117625 0.099073 0 0.998662 0 +H H29 1 0.25000037 0.87702574 0.34101896 1 0 0.091013 0 0.934663 0 0 0.100013 0 0.998804 0 0 0.101366 0 0.999062 0 0.074545 0 0.117626 0.099085 0 0.998634 0 +H H30 1 0.75000110 0.12297421 0.65898177 1 0 0.091016 0 0.934701 0 0 0.100006 0 0.99884 0 0 0.101359 0 0.999097 0 0.07453 0 0.117617 0.099079 0 0.998669 0 +H H31 1 0.24999520 0.37702658 0.15898031 1 0 0.090941 0 0.934773 0 0 0.099993 0 0.998852 0 0 0.101346 0 0.999108 0 0.074557 0 0.117634 0.099063 0 0.998683 0 +H H32 1 0.75000369 0.41360674 0.09317331 1 0 0.079063 0 0.990104 0 0 0.075361 0 1.082497 0 0 0.081881 0 1.073468 0 0.097449 0 0.096301 0.07052 0 1.088825 0 +H H33 1 0.25000166 0.08639405 0.59317185 1 0 0.079036 0 0.990098 0 0 0.075332 0 1.082496 0 0 0.081849 0 1.07347 0 0.097456 0 0.096301 0.070492 0 1.088823 0 +H H34 1 0.74999981 0.91360752 0.40682887 1 0 0.079077 0 0.990077 0 0 0.075349 0 1.082495 0 0 0.081871 0 1.073464 0 0.09746 0 0.096298 0.070511 0 1.088818 0 +H H35 1 0.25000166 0.58639402 0.90682815 1 0 0.079044 0 0.990072 0 0 0.075334 0 1.082477 0 0 0.081851 0 1.073452 0 0.097463 0 0.096311 0.070498 0 1.0888 0 +H H36 1 0.75000369 0.25609682 0.98062250 1 0 0.110779 0 0.947535 0 0 0.122882 0 1.003393 0 0 0.12483 0 1.004133 0 0.109947 0 0.109584 0.121523 0 1.00296 0 +H H37 1 0.25000037 0.24390316 0.48062032 1 0 0.110801 0 0.947533 0 0 0.122903 0 1.003388 0 0 0.124851 0 1.004127 0 0.109959 0 0.109612 0.121543 0 1.002954 0 +H H38 1 0.74999852 0.75609841 0.51937896 1 0 0.110814 0 0.947533 0 0 0.122917 0 1.003387 0 0 0.124865 0 1.004127 0 0.109971 0 0.109609 0.121557 0 1.002955 0 +H H39 1 0.25000424 0.74390232 0.01937896 1 0 0.110954 0 0.947513 0 0 0.123041 0 1.003353 0 0 0.124989 0 1.004093 0 0.109948 0 0.109663 0.121688 0 1.002923 0 +H H40 1 0.74999981 0.28905457 0.80162665 1 0 0.083245 0 0.950545 0 0 0.090608 0 1.018152 0 0 0.091486 0 1.019109 0 0.131504 0 0.114613 0.090015 0 1.017493 0 +H H41 1 0.24999908 0.21094459 0.30162447 1 0 0.083247 0 0.95055 0 0 0.090604 0 1.018157 0 0 0.091483 0 1.019112 0 0.131517 0 0.114593 0.09001 0 1.0175 0 +H H42 1 0.74999981 0.78905617 0.69837480 1 0 0.083226 0 0.950583 0 0 0.090592 0 1.018181 0 0 0.091469 0 1.019139 0 0.131516 0 0.11459 0.09 0 1.01752 0 +H H43 1 0.25000037 0.71094781 0.19837771 1 0 0.083285 0 0.950315 0 0 0.090628 0 1.017949 0 0 0.091508 0 1.018904 0 0.131492 0 0.114617 0.090034 0 1.01729 0 +H H44 1 0.86310502 0.68401792 0.02231433 1 0 0.076537 0 0.922559 0 0 0.096043 0 0.982362 0 0 0.094894 0 0.98464 0 0.071193 0 0.108677 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0 0 0.060372 0 3.882817 0 0.815816 0 0.014617 0.035962 0 3.88321 0 +C C58 1 0.41919912 0.65710993 0.70006750 1 0 0.0841 0 3.540808 0 0 0.047712 0 3.883156 0 0 0.060364 0 3.883036 0 0.815836 0 0.014597 0.035977 0 3.883408 0 +C C59 1 0.58080622 0.84288999 0.20007694 1 0 0.084087 0 3.540425 0 0 0.047717 0 3.882796 0 0 0.060391 0 3.882658 0 0.815547 0 0.014572 0.035971 0 3.883063 0 +C C60 1 0.57853867 0.70020960 0.33013327 1 0 0.08997 0 3.521568 0 0 0.053127 0 3.862457 0 0 0.065055 0 3.863442 0 0.80656 0 0.018666 0.042291 0 3.861377 0 +C C61 1 0.42146151 0.79978951 0.83012891 1 0 0.090001 0 3.521629 0 0 0.053138 0 3.862511 0 0 0.065052 0 3.863517 0 0.80651 0 0.018648 0.042299 0 3.861427 0 +C C62 1 0.92146225 0.20020800 0.16986673 1 0 0.090107 0 3.521871 0 0 0.053262 0 3.862735 0 0 0.065177 0 3.863735 0 0.806557 0 0.018712 0.042428 0 3.861654 0 +C C63 1 0.07854310 0.29979035 0.66987109 1 0 0.090111 0 3.521896 0 0 0.053253 0 3.862778 0 0 0.065166 0 3.863785 0 0.806444 0 0.018729 0.042413 0 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C89 1 0.25000037 0.86623642 0.54033810 1 0 0.037735 0 3.683969 0 0 -0.023163 0 3.943841 0 0 -0.01883 0 3.957684 0 0.325947 0 -0.063374 -0.025876 0 3.934066 0 +C C90 1 0.75000110 0.13376596 0.45966335 1 0 0.037701 0 3.684017 0 0 -0.023209 0 3.943914 0 0 -0.018875 0 3.957756 0 0.325952 0 -0.063384 -0.025923 0 3.934145 0 +C C91 1 0.25000037 0.36623483 0.95966335 1 0 0.03753 0 3.683987 0 0 -0.023414 0 3.943918 0 0 -0.01908 0 3.957761 0 0.325936 0 -0.063459 -0.026128 0 3.934148 0 +N N92 1 0.46492209 0.65970362 0.37371305 1 0 -0.478733 0 2.927959 0 0 -0.415053 0 3.216739 0 0 -0.432916 0 3.224067 0 -1.369481 0 -0.383115 -0.402319 0 3.212233 0 +N N93 1 0.53507550 0.84029549 0.87371160 1 0 -0.478703 0 2.928005 0 0 -0.415025 0 3.216802 0 0 -0.432891 0 3.224137 0 -1.36934 0 -0.383078 -0.402291 0 3.21229 0 +N N94 1 0.03507089 0.15970283 0.12628985 1 0 -0.478793 0 2.928243 0 0 -0.415113 0 3.217026 0 0 -0.432976 0 3.224358 0 -1.369453 0 -0.38315 -0.402381 0 3.21252 0 +N N95 1 0.96492800 0.34029633 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-0.465728 0 2.965676 0 0 -0.400431 0 3.261946 0 0 -0.419422 0 3.270105 0 -1.37006 0 -0.380247 -0.386765 0 3.256841 0 +N N102 1 0.46936164 0.39471509 0.33422057 1 0 -0.465837 0 2.966051 0 0 -0.400555 0 3.262333 0 0 -0.419545 0 3.27049 0 -1.370423 0 -0.380371 -0.386912 0 3.257243 0 +N N103 1 0.53063983 0.10528326 0.83422493 1 0 -0.465792 0 2.966101 0 0 -0.400503 0 3.262362 0 0 -0.419493 0 3.270523 0 -1.370439 0 -0.380327 -0.386855 0 3.257268 0 +N N104 1 0.96935334 0.10528570 0.83422856 1 0 -0.465836 0 2.965644 0 0 -0.400541 0 3.261904 0 0 -0.419534 0 3.270062 0 -1.370127 0 -0.3803 -0.386887 0 3.256809 0 +N N105 1 0.03064038 0.39471265 0.33422275 1 0 -0.46582 0 2.965788 0 0 -0.400531 0 3.262063 0 0 -0.419524 0 3.270221 0 -1.370599 0 -0.380362 -0.386883 0 3.256973 0 +N N106 1 0.53063983 0.60528811 0.66577217 1 0 -0.4658 0 2.966122 0 0 -0.400516 0 3.262398 0 0 -0.419506 0 3.270557 0 -1.370472 0 -0.380337 -0.38687 0 3.257299 0 +N N107 1 0.46935777 0.89471668 0.16577725 1 0 -0.465839 0 2.965711 0 0 -0.400551 0 3.261969 0 0 -0.419542 0 3.270119 0 -1.370318 0 -0.380306 -0.386901 0 3.256878 0 +N N108 1 0.74999852 0.45716154 0.81495485 1 0 -0.345053 0 3.284938 0 0 -0.266534 0 3.548943 0 0 -0.285763 0 3.569784 0 -1.236186 0 -0.328629 -0.253157 0 3.534334 0 +N N109 1 0.24999908 0.04283843 0.31495413 1 0 -0.345066 0 3.284972 0 0 -0.266569 0 3.54898 0 0 -0.285798 0 3.569823 0 -1.236214 0 -0.328633 -0.253192 0 3.534372 0 +N N110 1 0.75000110 0.95716232 0.68504515 1 0 -0.344998 0 3.284913 0 0 -0.266494 0 3.548912 0 0 -0.285723 0 3.569754 0 -1.236297 0 -0.328617 -0.253117 0 3.534303 0 +N N111 1 0.24999779 0.54283922 0.18504660 1 0 -0.345119 0 3.285001 0 0 -0.266638 0 3.549031 0 0 -0.285866 0 3.569871 0 -1.236274 0 -0.328659 -0.253262 0 3.534422 0 +N N112 1 0.74999981 0.61429016 0.14524345 1 0 -0.564569 0 3.101536 0 0 -0.531106 0 3.337349 0 0 -0.546978 0 3.339493 0 -1.088905 0 -0.602322 -0.52039 0 3.335173 0 +N N113 1 0.25000037 0.88571139 0.64524345 1 0 -0.564655 0 3.101444 0 0 -0.531202 0 3.337255 0 0 -0.547071 0 3.339382 0 -1.088828 0 -0.602354 -0.520484 0 3.335073 0 +N N114 1 0.74999981 0.11429099 0.35475582 1 0 -0.564575 0 3.101482 0 0 -0.531114 0 3.337284 0 0 -0.546981 0 3.339411 0 -1.088986 0 -0.602311 -0.520401 0 3.335112 0 +N N115 1 0.25000037 0.38571060 0.85475655 1 0 -0.564548 0 3.101526 0 0 -0.531069 0 3.33733 0 0 -0.546933 0 3.339447 0 -1.088818 0 -0.602328 -0.520355 0 3.335153 0 +N N116 1 0.74999981 0.50663144 0.47772052 1 0 -0.882538 0 2.897466 0 0 -0.837502 0 3.101304 0 0 -0.858708 0 3.092449 0 -1.179796 0 -0.788071 -0.822437 0 3.107057 0 +N N117 1 0.25000037 0.99336686 0.97772052 1 0 -0.882675 0 2.897477 0 0 -0.837665 0 3.10134 0 0 -0.858869 0 3.092484 0 -1.179803 0 -0.788175 -0.8226 0 3.107092 0 +N N118 1 0.74999981 0.00663147 0.02227948 1 0 -0.882541 0 2.897472 0 0 -0.837505 0 3.101309 0 0 -0.858712 0 3.092457 0 -1.179799 0 -0.788076 -0.82244 0 3.10706 0 +N N119 1 0.24999908 0.49336607 0.52227948 1 0 -0.882741 0 2.897541 0 0 -0.837717 0 3.101417 0 0 -0.858922 0 3.092563 0 -1.179839 0 -0.788201 -0.822651 0 3.107169 0 diff --git a/qmof_database/relaxed_structures/qmof-e6fa2a2.cif b/qmof_database/relaxed_structures/qmof-e6fa2a2.cif new file mode 100644 index 0000000000000000000000000000000000000000..c6be54fc9800423c58bd316e536a1dfa3473c321 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-e6fa2a2.cif @@ -0,0 +1,213 @@ +# generated using pymatgen +data_ErH17C15(NO3)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 12.94225680 +_cell_length_b 12.94159845 +_cell_length_c 14.58182331 +_cell_angle_alpha 83.79485698 +_cell_angle_beta 83.79448678 +_cell_angle_gamma 61.75432394 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ErH17C15(NO3)3 +_chemical_formula_sum 'Er4 H68 C60 N12 O36' +_cell_volume 2134.40867627 +_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 +Er Er0 1 0.98142935 0.34519014 0.53068443 1 2.181035 0 1.519484 2.04554 0 2.180228 0 +Er Er1 1 0.65482440 0.01857465 0.96931291 1 2.180993 0 1.51963 2.045468 0 2.180505 0 +Er Er2 1 0.01854628 0.65480274 0.46930740 1 2.180689 0 1.519526 2.045633 0 2.180047 0 +Er Er3 1 0.34518550 0.98141537 0.03069721 1 2.181045 0 1.519641 2.045412 0 2.18062 0 +H H4 1 0.30914903 0.47740964 0.37291200 1 0.093355 0 0.119269 0.135072 0 0.998119 0 +H H5 1 0.52254097 0.69081601 0.12712150 1 0.093201 0 0.119195 0.13494 0 0.998414 0 +H H6 1 0.69081076 0.52259374 0.62709474 1 0.092939 0 0.119235 0.134971 0 0.998089 0 +H H7 1 0.47741184 0.30922561 0.87288845 1 0.093488 0 0.119195 0.134774 0 0.998341 0 +H H8 1 0.26112653 0.20340389 0.27201653 1 0.098471 0 0.104583 0.107549 0 1.026265 0 +H H9 1 0.79655213 0.73887928 0.22794146 1 0.09909 0 0.104619 0.10768 0 1.026221 0 +H H10 1 0.73887899 0.79658199 0.72797519 1 0.098668 0 0.104593 0.107539 0 1.026131 0 +H H11 1 0.20344810 0.26110207 0.77205462 1 0.098823 0 0.104563 0.107569 0 1.026075 0 +H H12 1 0.53727024 0.27883693 0.14769743 1 0.117217 0 0.111734 0.122647 0 1.020145 0 +H H13 1 0.72117789 0.46269982 0.35230944 1 0.116924 0 0.111812 0.122688 0 1.020142 0 +H H14 1 0.46271334 0.72119106 0.85230747 1 0.116992 0 0.111759 0.122613 0 1.020311 0 +H H15 1 0.27878808 0.53730303 0.64767962 1 0.116591 0 0.111794 0.122747 0 1.020178 0 +H H16 1 0.26792296 0.16962078 0.55364969 1 0.086735 0 0.124888 0.046676 0 1.00616 0 +H H17 1 0.83038464 0.73204256 0.94635019 1 0.086486 0 0.124889 0.046538 0 1.006247 0 +H H18 1 0.73207735 0.83039477 0.44631982 1 0.086927 0 0.124943 0.046666 0 1.006155 0 +H H19 1 0.16961910 0.26794722 0.05366671 1 0.08627 0 0.124931 0.046649 0 1.006223 0 +H H20 1 0.43126746 0.00780702 0.72267501 1 0.072914 0 0.109752 0.136575 0 0.987977 0 +H H21 1 0.99220625 0.56870702 0.77731470 1 0.072377 0 0.109745 0.136522 0 0.98786 0 +H H22 1 0.56876630 0.99221078 0.27727604 1 0.072175 0 0.109711 0.136559 0 0.988049 0 +H H23 1 0.00779665 0.43129717 0.22268513 1 0.072229 0 0.109741 0.136518 0 0.98792 0 +H H24 1 0.43608054 0.06632496 0.60640885 1 0.049162 0 0.109672 0.119518 0 0.990939 0 +H H25 1 0.93369577 0.56387722 0.89357585 1 0.049315 0 0.109663 0.119528 0 0.991068 0 +H H26 1 0.56391981 0.93370226 0.39354173 1 0.049817 0 0.109578 0.119484 0 0.991252 0 +H H27 1 0.06631414 0.43611047 0.10642282 1 0.049655 0 0.109641 0.119507 0 0.991064 0 +H H28 1 0.48041769 0.91270420 0.63005485 1 0.045768 0 0.102929 0.116715 0 0.998962 0 +H H29 1 0.08730475 0.51955000 0.86993083 1 0.045542 0 0.102884 0.116639 0 0.999167 0 +H H30 1 0.51959848 0.08732106 0.36989236 1 0.045497 0 0.102887 0.116745 0 0.99902 0 +H H31 1 0.91270254 0.48044670 0.13006587 1 0.045637 0 0.102877 0.116665 0 0.998946 0 +H H32 1 0.32515361 0.85695627 0.69247183 1 0.099112 0 0.109593 0.131687 0 0.983813 0 +H H33 1 0.14303646 0.67485576 0.80754419 1 0.099057 0 0.109612 0.131723 0 0.98367 0 +H H34 1 0.67487220 0.14305435 0.30748956 1 0.098837 0 0.109513 0.131548 0 0.983839 0 +H H35 1 0.85696292 0.32517412 0.19248921 1 0.098978 0 0.109542 0.13159 0 0.983914 0 +H H36 1 0.17701500 0.95965033 0.66975556 1 0.117294 0 0.114357 0.140178 0 0.988602 0 +H H37 1 0.04031001 0.82299550 0.83025514 1 0.117401 0 0.114411 0.140144 0 0.988716 0 +H H38 1 0.82300199 0.04036592 0.33024317 1 0.117101 0 0.114354 0.14012 0 0.988425 0 +H H39 1 0.95964717 0.17703085 0.16975378 1 0.117533 0 0.114376 0.140149 0 0.988714 0 +H H40 1 0.24063826 0.96911852 0.77041384 1 0.083591 0 0.107161 0.129295 0 0.999983 0 +H H41 1 0.03087951 0.75935153 0.72959360 1 0.083689 0 0.107136 0.129298 0 0.999813 0 +H H42 1 0.75942269 0.03087251 0.22956735 1 0.083484 0 0.107129 0.129204 0 1.000092 0 +H H43 1 0.96913302 0.24063413 0.27042011 1 0.083408 0 0.107205 0.129351 0 1.000148 0 +H H44 1 0.05844975 0.20553568 0.74598151 1 0.06994 0 0.12766 0.048795 0 1.012279 0 +H H45 1 0.79447070 0.94154266 0.75403485 1 0.070635 0 0.127614 0.048763 0 1.012294 0 +H H46 1 0.94154169 0.79444746 0.25401043 1 0.120108 0 0.127639 0.048736 0 1.012156 0 +H H47 1 0.20549699 0.05844614 0.24597526 1 0.070976 0 0.127677 0.04879 0 1.01224 0 +H H48 1 0.76066209 0.34839394 0.92405640 1 0.104755 0 0.109227 0.128937 0 1.00473 0 +H H49 1 0.65158185 0.23934000 0.57595489 1 0.104682 0 0.109281 0.128963 0 1.004686 0 +H H50 1 0.23934259 0.65162108 0.07594019 1 0.104854 0 0.109233 0.129026 0 1.004725 0 +H H51 1 0.34832515 0.76066164 0.42408033 1 0.10493 0 0.109173 0.129048 0 1.004883 0 +H H52 1 0.73610012 0.30307866 0.82126734 1 0.079744 0 0.108416 0.128041 0 0.995693 0 +H H53 1 0.69701642 0.26389038 0.67868632 1 0.077328 0 0.108404 0.128037 0 0.995621 0 +H H54 1 0.26389472 0.69685618 0.17877206 1 0.07953 0 0.108382 0.127994 0 0.9956 0 +H H55 1 0.30319498 0.73608007 0.32120850 1 0.083258 0 0.10839 0.128047 0 0.995687 0 +H H56 1 0.75782759 0.42966669 0.81546092 1 0.098754 0 0.103115 0.118781 0 1.021223 0 +H H57 1 0.57040334 0.24219713 0.68460764 1 0.076991 0 0.103101 0.118848 0 1.021242 0 +H H58 1 0.24214979 0.57028890 0.18449725 1 0.098266 0 0.103216 0.119029 0 1.020824 0 +H H59 1 0.42972433 0.75786648 0.31556198 1 0.098052 0 0.103376 0.119126 0 1.020851 0 +H H60 1 0.95753918 0.26065909 0.96981303 1 0.064337 0 0.103902 0.119314 0 1.000616 0 +H H61 1 0.73936973 0.04246729 0.53018583 1 0.064986 0 0.103825 0.119247 0 1.000375 0 +H H62 1 0.04246286 0.73935097 0.03017124 1 0.064451 0 0.103914 0.119259 0 1.000635 0 +H H63 1 0.26066398 0.95756676 0.46981992 1 0.065027 0 0.10391 0.119193 0 1.000716 0 +H H64 1 0.07301879 0.16454240 0.89382073 1 0.088251 0 0.11348 0.134663 0 1.012765 0 +H H65 1 0.83547333 0.92697155 0.60617546 1 0.086934 0 0.113447 0.13458 0 1.012765 0 +H H66 1 0.92697972 0.83545687 0.10616696 1 0.088217 0 0.113418 0.134532 0 1.012816 0 +H H67 1 0.16453308 0.07303797 0.39383314 1 0.08846 0 0.113385 0.134544 0 1.012937 0 +H H68 1 0.95836621 0.13067091 0.93967892 1 0.064971 0 0.110797 0.136933 0 0.971611 0 +H H69 1 0.86935335 0.04162649 0.56033402 1 0.064824 0 0.110809 0.136934 0 0.971569 0 +H H70 1 0.04164018 0.86932541 0.06032956 1 0.064979 0 0.110758 0.136858 0 0.971656 0 +H H71 1 0.13068555 0.95836622 0.43970327 1 0.065679 0 0.110807 0.136933 0 0.971678 0 +C C72 1 0.43132768 0.38526540 0.26014973 1 0.061756 0 0.001817 0.127495 0 4.141728 0 +C C73 1 0.61471802 0.56863623 0.23987690 1 0.062271 0 0.001986 0.127863 0 4.141419 0 +C C74 1 0.56864620 0.61474848 0.73985811 1 0.062439 0 0.001882 0.127664 0 4.141328 0 +C C75 1 0.38524180 0.43138735 0.76012723 1 0.061697 0 0.002046 0.127649 0 4.141239 0 +C C76 1 0.33642066 0.40792141 0.32581601 1 -0.035959 0 -0.064674 -0.126506 0 3.873036 0 +C C77 1 0.59204393 0.66354385 0.17420192 1 -0.036137 0 -0.064442 -0.126448 0 3.872541 0 +C C78 1 0.66355321 0.59208315 0.67419134 1 -0.036013 0 -0.064495 -0.126348 0 3.872646 0 +C C79 1 0.40791678 0.33648475 0.82580440 1 -0.035598 0 -0.064533 -0.126132 0 3.872756 0 +C C80 1 0.27605986 0.34189730 0.32995829 1 -0.012429 0 -0.018026 -0.042406 0 4.001105 0 +C C81 1 0.65805388 0.72392527 0.17003774 1 -0.012428 0 -0.018224 -0.04237 0 4.000587 0 +C C82 1 0.72392895 0.65809484 0.67003990 1 -0.012167 0 -0.018093 -0.042348 0 4.000886 0 +C C83 1 0.34192528 0.27608847 0.82996824 1 -0.012648 0 -0.01811 -0.042304 0 4.000846 0 +C C84 1 0.30887475 0.25411340 0.26843039 1 -0.040261 0 -0.079876 -0.112838 0 3.945143 0 +C C85 1 0.74585110 0.69112070 0.23154837 1 -0.04032 0 -0.079778 -0.112924 0 3.944786 0 +C C86 1 0.69111759 0.74588176 0.73156445 1 -0.04008 0 -0.079835 -0.112789 0 3.944986 0 +C C87 1 0.25413859 0.30887490 0.76845216 1 -0.040466 0 -0.079762 -0.112817 0 3.94451 0 +C C88 1 0.40310506 0.23130228 0.20292996 1 0.032987 0 -0.018308 -0.043601 0 4.000005 0 +C C89 1 0.76867932 0.59688645 0.29705585 1 0.033626 0 -0.01863 -0.044145 0 4.000306 0 +C C90 1 0.59688904 0.76870137 0.79706802 1 0.033162 0 -0.018345 -0.043903 0 4.000121 0 +C C91 1 0.23130335 0.40310624 0.70293602 1 0.03355 0 -0.018425 -0.043957 0 3.999865 0 +C C92 1 0.46438227 0.29622697 0.19903680 1 -0.056254 0 -0.067377 -0.124477 0 3.876679 0 +C C93 1 0.70376774 0.53559243 0.30097064 1 -0.056057 0 -0.067358 -0.124326 0 3.876759 0 +C C94 1 0.53560392 0.70378348 0.80096883 1 -0.056471 0 -0.067359 -0.124264 0 3.876999 0 +C C95 1 0.29620614 0.46440982 0.69902253 1 -0.056173 0 -0.067484 -0.124455 0 3.876907 0 +C C96 1 0.49306064 0.45172813 0.25396790 1 -0.008642 0 -0.032837 -0.084655 0 4.083427 0 +C C97 1 0.54825549 0.50690299 0.24607179 1 -0.280812 0 -0.032835 -0.084492 0 4.083557 0 +C C98 1 0.50690093 0.54828530 0.74603909 1 -0.007834 0 -0.03298 -0.084887 0 4.083885 0 +C C99 1 0.45170874 0.49312630 0.75393002 1 -0.281521 0 -0.03291 -0.084526 0 4.083909 0 +C C100 1 0.17516427 0.36712233 0.39984229 1 1.582216 0 0.226467 0.643728 0 4.161822 0 +C C101 1 0.63281036 0.82480901 0.10014219 1 1.580273 0 0.226429 0.643318 0 4.161936 0 +C C102 1 0.82482190 0.63286018 0.60014953 1 1.582281 0 0.22651 0.643846 0 4.161094 0 +C C103 1 0.36718638 0.17519340 0.89985634 1 1.580887 0 0.226376 0.643176 0 4.162055 0 +C C104 1 0.44136739 0.13586627 0.13758932 1 1.591107 0 0.229567 0.650946 0 4.157295 0 +C C105 1 0.86411988 0.55863772 0.36240092 1 1.590998 0 0.229442 0.650879 0 4.157337 0 +C C106 1 0.55863200 0.86414345 0.86240758 1 1.590777 0 0.229506 0.650961 0 4.15734 0 +C C107 1 0.13587070 0.44135049 0.63758719 1 1.590676 0 0.229596 0.651066 0 4.156776 0 +C C108 1 0.22583002 0.11925225 0.59105268 1 1.409778 0 0.179039 0.313083 0 4.126373 0 +C C109 1 0.88074838 0.77414964 0.90895861 1 1.411041 0 0.179259 0.313231 0 4.12605 0 +C C110 1 0.77417643 0.88076042 0.40892338 1 1.409241 0 0.178826 0.312651 0 4.12701 0 +C C111 1 0.11925712 0.22583931 0.09105819 1 1.4116 0 0.179192 0.313078 0 4.126641 0 +C C112 1 0.41825172 0.00165907 0.65064277 1 0.290973 0 -0.12828 -0.274731 0 3.910103 0 +C C113 1 0.99835292 0.58172017 0.84934872 1 0.291266 0 -0.128213 -0.274756 0 3.910263 0 +C C114 1 0.58176532 0.99836188 0.34931025 1 0.291362 0 -0.128229 -0.274997 0 3.910286 0 +C C115 1 0.00165349 0.41827383 0.15065243 1 0.291061 0 -0.128227 -0.274753 0 3.910352 0 +C C116 1 0.25719940 0.94866631 0.69728989 1 0.209163 0 -0.13035 -0.26981 0 3.850693 0 +C C117 1 0.05132309 0.74279857 0.80271945 1 0.209056 0 -0.130488 -0.269961 0 3.850125 0 +C C118 1 0.74283254 0.05133908 0.30268925 1 0.209942 0 -0.130237 -0.269538 0 3.850122 0 +C C119 1 0.94867100 0.25720971 0.19729798 1 0.209504 0 -0.130397 -0.269773 0 3.850934 0 +C C120 1 0.96259269 0.26211165 0.75027138 1 1.404206 0 0.184004 0.325846 0 4.089609 0 +C C121 1 0.73789518 0.03740762 0.74973836 1 1.403277 0 0.183952 0.325686 0 4.090012 0 +C C122 1 0.03740138 0.73786016 0.24971795 1 1.354101 0 0.184042 0.326038 0 4.089362 0 +C C123 1 0.26210770 0.96258957 0.25027312 1 1.402798 0 0.184013 0.325938 0 4.089781 0 +C C124 1 0.78393718 0.34203046 0.84971845 1 0.200207 0 -0.133236 -0.266677 0 3.860732 0 +C C125 1 0.65800249 0.21606872 0.65029170 1 0.224629 0 -0.133239 -0.266732 0 3.860716 0 +C C126 1 0.21605249 0.65794030 0.15027689 1 0.201137 0 -0.133352 -0.267064 0 3.860675 0 +C C127 1 0.34206107 0.78394509 0.34973988 1 0.197005 0 -0.133473 -0.267208 0 3.860989 0 +C C128 1 0.97883595 0.20229534 0.91372505 1 0.280509 0 -0.131293 -0.28305 0 3.893046 0 +C C129 1 0.79772888 0.02116057 0.58627820 1 0.281367 0 -0.131197 -0.28275 0 3.892503 0 +C C130 1 0.02116432 0.79770233 0.08626537 1 0.281887 0 -0.131192 -0.282728 0 3.892817 0 +C C131 1 0.20229511 0.97885003 0.41374235 1 0.280666 0 -0.131298 -0.282796 0 3.893035 0 +N N132 1 0.29786732 0.02531286 0.64226681 1 -1.227709 0 -0.278844 0.025212 0 3.714772 0 +N N133 1 0.97468912 0.70211000 0.85773891 1 -1.227463 0 -0.278751 0.025641 0 3.713858 0 +N N134 1 0.70214793 0.97470268 0.35770747 1 -1.227635 0 -0.278531 0.025861 0 3.714567 0 +N N135 1 0.02531199 0.29788490 0.14227295 1 -1.227986 0 -0.278755 0.025488 0 3.714732 0 +N N136 1 0.91095949 0.26932443 0.83498617 1 -1.20342 0 -0.273818 0.039544 0 3.700263 0 +N N137 1 0.73069658 0.08903833 0.66501934 1 -1.203108 0 -0.27383 0.03945 0 3.700439 0 +N N138 1 0.08903459 0.73065437 0.16500456 1 -1.205051 0 -0.273819 0.039573 0 3.700338 0 +N N139 1 0.26932214 0.91096698 0.33499878 1 -1.20465 0 -0.273796 0.039463 0 3.700278 0 +N N140 1 0.83293664 0.26790978 0.46211555 1 0.806062 0 0.079165 0.715673 0 4.445062 0 +N N141 1 0.73205445 0.16709974 0.03788616 1 0.805809 0 0.079097 0.715565 0 4.445503 0 +N N142 1 0.16704249 0.73207446 0.53787677 1 0.806555 0 0.078674 0.715145 0 4.445606 0 +N N143 1 0.26794840 0.83288966 0.96214252 1 0.805248 0 0.079233 0.71595 0 4.44527 0 +O O144 1 0.12429745 0.46763950 0.43291039 1 -1.21444 0 -0.410269 -0.707641 0 2.442413 0 +O O145 1 0.53229528 0.87565138 0.06708866 1 -1.214079 0 -0.410548 -0.70732 0 2.442113 0 +O O146 1 0.87568606 0.53233801 0.56708969 1 -1.214763 0 -0.410319 -0.70767 0 2.44191 0 +O O147 1 0.46770588 0.12436063 0.93290443 1 -1.213987 0 -0.410496 -0.707321 0 2.44191 0 +O O148 1 0.14466325 0.28732349 0.42383804 1 -1.178743 0 -0.383548 -0.645847 0 2.2602 0 +O O149 1 0.71259275 0.85532445 0.07613335 1 -1.177413 0 -0.383397 -0.645565 0 2.260775 0 +O O150 1 0.85532117 0.71265985 0.57614427 1 -1.17845 0 -0.383687 -0.645979 0 2.260233 0 +O O151 1 0.28741628 0.14466366 0.92386400 1 -1.177803 0 -0.383341 -0.645444 0 2.260682 0 +O O152 1 0.36470417 0.10645181 0.12072895 1 -1.201589 0 -0.39427 -0.681008 0 2.359611 0 +O O153 1 0.89350159 0.63533603 0.37925378 1 -1.201277 0 -0.394091 -0.680889 0 2.359393 0 +O O154 1 0.63530488 0.89354795 0.87926592 1 -1.201296 0 -0.394185 -0.68096 0 2.35951 0 +O O155 1 0.10648194 0.36465159 0.62074672 1 -1.201219 0 -0.394158 -0.680996 0 2.359137 0 +O O156 1 0.54742421 0.09137110 0.10529187 1 -1.195121 0 -0.393821 -0.671564 0 2.366855 0 +O O157 1 0.90861315 0.45258247 0.39470996 1 -1.195078 0 -0.393794 -0.671466 0 2.366974 0 +O O158 1 0.45258133 0.90863341 0.89470769 1 -1.195065 0 -0.393833 -0.671564 0 2.366911 0 +O O159 1 0.09138447 0.54740790 0.60527111 1 -1.19478 0 -0.393883 -0.671549 0 2.366588 0 +O O160 1 0.11920165 0.15004374 0.58397981 1 -1.178044 0 -0.356963 -0.547502 0 2.37406 0 +O O161 1 0.84996312 0.88077227 0.91604588 1 -1.178972 0 -0.357206 -0.547735 0 2.374177 0 +O O162 1 0.88080214 0.84996314 0.41601763 1 -1.1781 0 -0.356995 -0.547463 0 2.374107 0 +O O163 1 0.15004063 0.11922294 0.08397256 1 -1.179174 0 -0.357179 -0.547628 0 2.374278 0 +O O164 1 0.90790501 0.31490730 0.67944245 1 -1.178208 0 -0.372536 -0.559797 0 2.378167 0 +O O165 1 0.68511173 0.09210794 0.82056207 1 -1.178241 0 -0.372473 -0.559649 0 2.378493 0 +O O166 1 0.09208729 0.68505601 0.32054717 1 -1.177893 0 -0.372559 -0.559971 0 2.378255 0 +O O167 1 0.31490698 0.90789270 0.17945444 1 -1.178159 0 -0.372495 -0.559763 0 2.378543 0 +O O168 1 0.94600242 0.21256169 0.44971390 1 -0.568172 0 -0.248547 -0.53535 0 2.016772 0 +O O169 1 0.78741274 0.05402404 0.05028209 1 -0.567558 0 -0.248712 -0.535391 0 2.016591 0 +O O170 1 0.05397844 0.78741782 0.55030339 1 -0.56814 0 -0.2486 -0.535294 0 2.016481 0 +O O171 1 0.21259540 0.94596213 0.94972718 1 -0.567174 0 -0.248869 -0.535694 0 2.01634 0 +O O172 1 0.79121061 0.35261447 0.51620580 1 -0.575464 0 -0.236368 -0.517948 0 2.017765 0 +O O173 1 0.64734232 0.20882614 0.98381415 1 -0.575857 0 -0.236214 -0.51776 0 2.018307 0 +O O174 1 0.20878172 0.64737137 0.48378375 1 -0.576068 0 -0.236139 -0.517748 0 2.018063 0 +O O175 1 0.35266405 0.79116472 0.01621062 1 -0.576513 0 -0.236249 -0.517772 0 2.01824 0 +O O176 1 0.76911989 0.24083380 0.42400701 1 -0.474546 0 -0.156826 -0.393237 0 1.928803 0 +O O177 1 0.75912469 0.23091931 0.07599997 1 -0.474576 0 -0.156808 -0.393248 0 1.928849 0 +O O178 1 0.23085752 0.75916448 0.57597111 1 -0.474537 0 -0.156553 -0.392979 0 1.928955 0 +O O179 1 0.24086933 0.76906020 0.92405174 1 -0.473803 0 -0.156756 -0.393337 0 1.929028 0 diff --git a/qmof_database/relaxed_structures/qmof-e771041.cif b/qmof_database/relaxed_structures/qmof-e771041.cif new file mode 100644 index 0000000000000000000000000000000000000000..9ae833fcf1a82e86a26cc413b1c3796fe0ec4585 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-e771041.cif @@ -0,0 +1,465 @@ +# generated using pymatgen +data_AgH6C6N(OF)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 18.25258056 +_cell_length_b 18.25256237 +_cell_length_c 18.25256206 +_cell_angle_alpha 87.25263910 +_cell_angle_beta 87.25257213 +_cell_angle_gamma 87.25257857 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AgH6C6N(OF)2 +_chemical_formula_sum 'Ag24 H144 C144 N24 O48 F48' +_cell_volume 6060.63592019 +_cell_formula_units_Z 24 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Ag Ag0 1 0.25000089 0.55595559 0.94404534 1 0.563053 0 0.426385 0.333597 0 2.053077 0 +Ag Ag1 1 0.55595584 0.94404510 0.24999999 1 0.563058 0 0.426393 0.333603 0 2.053054 0 +Ag Ag2 1 0.94404552 0.25000029 0.55595510 1 0.563163 0 0.426372 0.333573 0 2.052994 0 +Ag Ag3 1 0.74999883 0.44404411 0.05595479 1 0.563061 0 0.426384 0.333584 0 2.053049 0 +Ag Ag4 1 0.44404387 0.05595459 0.74999959 1 0.56307 0 0.426383 0.333586 0 2.053046 0 +Ag Ag5 1 0.05595365 0.74999942 0.44404451 1 0.563141 0 0.426374 0.333563 0 2.053039 0 +Ag Ag6 1 0.34928406 0.62639356 0.03800892 1 0.610894 0 0.454729 0.44659 0 1.969084 0 +Ag Ag7 1 0.62639418 0.03801038 0.34928538 1 0.610863 0 0.454714 0.446562 0 1.969116 0 +Ag Ag8 1 0.03801020 0.34928557 0.62639434 1 0.610871 0 0.454731 0.446617 0 1.969063 0 +Ag Ag9 1 0.87360399 0.15071391 0.46198850 1 0.610976 0 0.454723 0.446641 0 1.969082 0 +Ag Ag10 1 0.46198953 0.87360488 0.15071415 1 0.61087 0 0.454732 0.446641 0 1.969054 0 +Ag Ag11 1 0.15071457 0.46198886 0.87360516 1 0.610876 0 0.454717 0.446621 0 1.969046 0 +Ag Ag12 1 0.65071566 0.37360559 0.96199068 1 0.610965 0 0.45474 0.446638 0 1.969049 0 +Ag Ag13 1 0.37360554 0.96198931 0.65071420 1 0.610856 0 0.454723 0.446607 0 1.969108 0 +Ag Ag14 1 0.96198952 0.65071467 0.37360576 1 0.610867 0 0.454727 0.44662 0 1.96905 0 +Ag Ag15 1 0.12639462 0.84928692 0.53800998 1 0.610932 0 0.454738 0.446627 0 1.96905 0 +Ag Ag16 1 0.53800963 0.12639484 0.84928655 1 0.610879 0 0.45474 0.446655 0 1.96904 0 +Ag Ag17 1 0.84928569 0.53800970 0.12639445 1 0.610881 0 0.454729 0.446611 0 1.969081 0 +Ag Ag18 1 0.84105283 0.65894143 0.25000179 1 0.627339 0 0.454253 0.470939 0 1.797562 0 +Ag Ag19 1 0.65894193 0.25000123 0.84105239 1 0.627405 0 0.454243 0.470889 0 1.797634 0 +Ag Ag20 1 0.25000364 0.84105301 0.65894232 1 0.627412 0 0.454238 0.470907 0 1.797599 0 +Ag Ag21 1 0.15894689 0.34105716 0.74999839 1 0.627345 0 0.454249 0.470907 0 1.797591 0 +Ag Ag22 1 0.34105834 0.74999844 0.15894771 1 0.627415 0 0.454245 0.470916 0 1.797569 0 +Ag Ag23 1 0.74999718 0.15894718 0.34105718 1 0.627407 0 0.454253 0.470901 0 1.797609 0 +H H24 1 0.15115443 0.65575264 0.95968027 1 0.048872 0 0.085664 0.129861 0 1.052705 0 +H H25 1 0.65575312 0.95967964 0.15115358 1 0.048882 0 0.085694 0.129915 0 1.052663 0 +H H26 1 0.95967869 0.15115486 0.65575182 1 0.048523 0 0.085662 0.129865 0 1.052708 0 +H H27 1 0.84424715 0.34884601 0.54032149 1 0.04853 0 0.085667 0.129853 0 1.052737 0 +H H28 1 0.54032046 0.84424741 0.34884476 1 0.048864 0 0.085675 0.129863 0 1.052714 0 +H H29 1 0.34884460 0.54032003 0.84424765 1 0.048865 0 0.085675 0.129889 0 1.052665 0 +H H30 1 0.84884583 0.34424703 0.04032038 1 0.048891 0 0.085674 0.12988 0 1.052709 0 +H H31 1 0.34424714 0.04032057 0.84884649 1 0.04889 0 0.085682 0.129893 0 1.052703 0 +H H32 1 0.04032102 0.84884538 0.34424828 1 0.048885 0 0.085678 0.129896 0 1.052686 0 +H H33 1 0.15575148 0.65115593 0.45967968 1 0.048859 0 0.085659 0.129862 0 1.052688 0 +H H34 1 0.45967925 0.15575283 0.65115534 1 0.048526 0 0.085683 0.129882 0 1.052709 0 +H H35 1 0.65115566 0.45967963 0.15575190 1 0.048862 0 0.085664 0.129865 0 1.052703 0 +H H36 1 0.10012714 0.73112353 0.91827665 1 0.040084 0 0.096092 0.138936 0 0.994962 0 +H H37 1 0.73112437 0.91827663 0.10012582 1 0.040056 0 0.096098 0.138947 0 0.994941 0 +H H38 1 0.91827565 0.10012653 0.73112423 1 0.040071 0 0.096084 0.138928 0 0.994959 0 +H H39 1 0.76887590 0.39987477 0.58172348 1 0.039972 0 0.096097 0.138934 0 0.994926 0 +H H40 1 0.58172295 0.76887684 0.39987244 1 0.040013 0 0.096111 0.138951 0 0.994901 0 +H H41 1 0.39987354 0.58172224 0.76887689 1 0.039995 0 0.096096 0.13894 0 0.9949 0 +H H42 1 0.89987313 0.26887559 0.08172347 1 0.040068 0 0.096086 0.138946 0 0.994971 0 +H H43 1 0.26887590 0.08172413 0.89987423 1 0.040055 0 0.096095 0.138939 0 0.994938 0 +H H44 1 0.08172407 0.89987371 0.26887587 1 0.040055 0 0.096094 0.138943 0 0.994937 0 +H H45 1 0.23112327 0.60012715 0.41827766 1 0.040018 0 0.096108 0.138961 0 0.994898 0 +H H46 1 0.41827731 0.23112337 0.60012708 1 0.04 0 0.0961 0.138944 0 0.994907 0 +H H47 1 0.60012672 0.41827798 0.23112318 1 0.040011 0 0.096103 0.138953 0 0.994901 0 +H H48 1 0.17919530 0.74650976 0.96791505 1 0.093814 0 0.103056 0.161728 0 0.97845 0 +H H49 1 0.74651032 0.96791530 0.17919451 1 0.093746 0 0.10305 0.161722 0 0.978465 0 +H H50 1 0.96791466 0.17919546 0.74650965 1 0.093811 0 0.103053 0.161734 0 0.978449 0 +H H51 1 0.75348885 0.32080373 0.53208632 1 0.093818 0 0.10306 0.161742 0 0.978395 0 +H H52 1 0.53208559 0.75348965 0.32080322 1 0.0938 0 0.103049 0.161711 0 0.978447 0 +H H53 1 0.32080264 0.53208564 0.75348983 1 0.093796 0 0.103046 0.161715 0 0.978442 0 +H H54 1 0.82080497 0.25348990 0.03208505 1 0.093813 0 0.10305 0.16173 0 0.978464 0 +H H55 1 0.25349049 0.03208489 0.82080499 1 0.093755 0 0.103058 0.161738 0 0.978454 0 +H H56 1 0.03208615 0.82080473 0.25348985 1 0.093837 0 0.103064 0.16175 0 0.978443 0 +H H57 1 0.24650977 0.67919711 0.46791490 1 0.093803 0 0.103052 0.161724 0 0.97842 0 +H H58 1 0.46791413 0.24651059 0.67919743 1 0.093797 0 0.103051 0.161726 0 0.978425 0 +H H59 1 0.67919708 0.46791514 0.24651024 1 0.093796 0 0.103049 0.161723 0 0.978419 0 +H H60 1 0.42447264 0.65610022 0.92031161 1 0.080502 0 0.087155 0.130883 0 1.060403 0 +H H61 1 0.65610043 0.92031251 0.42447164 1 0.080479 0 0.087142 0.130849 0 1.060442 0 +H H62 1 0.92031207 0.42447233 0.65610065 1 0.080494 0 0.087159 0.130882 0 1.060394 0 +H H63 1 0.84389927 0.07552719 0.57968783 1 0.0805 0 0.087148 0.130857 0 1.06043 0 +H H64 1 0.57968819 0.84389904 0.07552724 1 0.080501 0 0.087112 0.130823 0 1.060415 0 +H H65 1 0.07552694 0.57968705 0.84389900 1 0.080505 0 0.087114 0.130842 0 1.060392 0 +H H66 1 0.57552762 0.34389944 0.07968794 1 0.08049 0 0.087157 0.130849 0 1.06042 0 +H H67 1 0.34389928 0.07968773 0.57552791 1 0.080487 0 0.087148 0.130855 0 1.060415 0 +H H68 1 0.07968819 0.57552789 0.34389942 1 0.080484 0 0.087147 0.13084 0 1.060418 0 +H H69 1 0.15610045 0.92447305 0.42031227 1 0.080507 0 0.08714 0.130859 0 1.060387 0 +H H70 1 0.42031262 0.15610060 0.92447283 1 0.080495 0 0.087138 0.13086 0 1.060422 0 +H H71 1 0.92447278 0.42031264 0.15610058 1 0.0805 0 0.087139 0.130874 0 1.060405 0 +H H72 1 0.49155036 0.62393867 0.85366889 1 0.021044 0 0.097043 0.143132 0 0.988263 0 +H H73 1 0.62393933 0.85366919 0.49155018 1 0.021051 0 0.097046 0.143131 0 0.988268 0 +H H74 1 0.85366878 0.49155004 0.62393934 1 0.021046 0 0.09704 0.14312 0 0.988282 0 +H H75 1 0.87605982 0.00844923 0.64633055 1 0.021056 0 0.097039 0.143107 0 0.988269 0 +H H76 1 0.64633094 0.87606001 0.00844927 1 0.021047 0 0.097021 0.143107 0 0.988271 0 +H H77 1 0.00844922 0.64633069 0.87605983 1 0.021053 0 0.097023 0.143115 0 0.988268 0 +H H78 1 0.50844991 0.37606099 0.14633121 1 0.021045 0 0.09704 0.143095 0 0.988288 0 +H H79 1 0.37606093 0.14633047 0.50844992 1 0.021051 0 0.097041 0.143119 0 0.988279 0 +H H80 1 0.14633094 0.50844965 0.37606079 1 0.021047 0 0.097045 0.14311 0 0.988277 0 +H H81 1 0.12393935 0.99155103 0.35366902 1 0.021039 0 0.097044 0.143138 0 0.988233 0 +H H82 1 0.35366932 0.12393965 0.99155083 1 0.021063 0 0.097047 0.143129 0 0.988249 0 +H H83 1 0.99155104 0.35366952 0.12393970 1 0.021058 0 0.097033 0.143123 0 0.988279 0 +H H84 1 0.51823493 0.67437160 0.92774603 1 0.087009 0 0.096929 0.15068 0 0.99895 0 +H H85 1 0.67437125 0.92774671 0.51823478 1 0.087037 0 0.096917 0.150674 0 0.998936 0 +H H86 1 0.92774663 0.51823462 0.67437122 1 0.087031 0 0.096923 0.150683 0 0.998927 0 +H H87 1 0.82562834 0.98176459 0.57225287 1 0.086979 0 0.096934 0.150655 0 0.99894 0 +H H88 1 0.57225294 0.82562862 0.98176472 1 0.086977 0 0.096912 0.150663 0 0.99892 0 +H H89 1 0.98176409 0.57225249 0.82562851 1 0.086971 0 0.096924 0.150673 0 0.998927 0 +H H90 1 0.48176534 0.32562861 0.07225349 1 0.087033 0 0.096928 0.150667 0 0.998926 0 +H H91 1 0.32562847 0.07225298 0.48176534 1 0.086992 0 0.096931 0.150667 0 0.998943 0 +H H92 1 0.07225363 0.48176505 0.32562833 1 0.087033 0 0.096933 0.150663 0 0.998949 0 +H H93 1 0.17437082 0.01823567 0.42774726 1 0.087019 0 0.096947 0.150689 0 0.998949 0 +H H94 1 0.42774733 0.17437105 0.01823538 1 0.086982 0 0.096917 0.150656 0 0.998924 0 +H H95 1 0.01823508 0.42774777 0.17437162 1 0.086983 0 0.096925 0.150665 0 0.998931 0 +H H96 1 0.39886007 0.49516526 0.16080474 1 0.05276 0 0.099231 0.146224 0 0.978322 0 +H H97 1 0.49516506 0.16080504 0.39885954 1 0.052763 0 0.099232 0.146222 0 0.978323 0 +H H98 1 0.16080442 0.39885983 0.49516536 1 0.052765 0 0.099237 0.146236 0 0.978321 0 +H H99 1 0.00483314 0.10113980 0.33919573 1 0.053011 0 0.099225 0.146203 0 0.97835 0 +H H100 1 0.33919543 0.00483381 0.10113951 1 0.053019 0 0.099246 0.146255 0 0.978319 0 +H H101 1 0.10113925 0.33919535 0.00483407 1 0.053071 0 0.09924 0.146232 0 0.978348 0 +H H102 1 0.60114019 0.50483441 0.83919481 1 0.053069 0 0.099239 0.146243 0 0.978327 0 +H H103 1 0.50483465 0.83919519 0.60114001 1 0.053077 0 0.099229 0.146227 0 0.978318 0 +H H104 1 0.83919529 0.60113986 0.50483422 1 0.053074 0 0.099244 0.146257 0 0.97832 0 +H H105 1 0.99516658 0.89885989 0.66080440 1 0.053073 0 0.099234 0.146223 0 0.978349 0 +H H106 1 0.66080483 0.99516586 0.89886004 1 0.053083 0 0.099242 0.14624 0 0.978332 0 +H H107 1 0.89886047 0.66080434 0.99516661 1 0.053013 0 0.099222 0.146192 0 0.978364 0 +H H108 1 0.38343791 0.40958425 0.12193940 1 0.061141 0 0.09932 0.148344 0 0.986112 0 +H H109 1 0.40958404 0.12193984 0.38343766 1 0.061143 0 0.099334 0.148344 0 0.986125 0 +H H110 1 0.12194025 0.38343754 0.40958381 1 0.061138 0 0.099328 0.148347 0 0.986117 0 +H H111 1 0.09041470 0.11656285 0.37806041 1 0.061176 0 0.099331 0.14836 0 0.986098 0 +H H112 1 0.37806016 0.09041546 0.11656251 1 0.061158 0 0.099328 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0.03062457 1 -0.624125 0 -0.107884 -0.167771 0 1.346964 0 +F F408 1 0.10025644 0.72308512 0.13292684 1 -0.617005 0 -0.106631 -0.159259 0 1.342539 0 +F F409 1 0.72308423 0.13292819 0.10025623 1 -0.616974 0 -0.106643 -0.159292 0 1.342498 0 +F F410 1 0.13292800 0.10025587 0.72308469 1 -0.616977 0 -0.106649 -0.159264 0 1.342538 0 +F F411 1 0.77691506 0.39974531 0.36707157 1 -0.616975 0 -0.10663 -0.159262 0 1.342513 0 +F F412 1 0.36707172 0.77691522 0.39974437 1 -0.616987 0 -0.106632 -0.159254 0 1.342495 0 +F F413 1 0.39974548 0.36707218 0.77691503 1 -0.616969 0 -0.106639 -0.159252 0 1.342519 0 +F F414 1 0.89974437 0.27691398 0.86707490 1 -0.617013 0 -0.106699 -0.159235 0 1.34257 0 +F F415 1 0.27691439 0.86707429 0.89974436 1 -0.61701 0 -0.106645 -0.159222 0 1.342586 0 +F F416 1 0.86707117 0.89974385 0.27691601 1 -0.616963 0 -0.106648 -0.159247 0 1.342544 0 +F F417 1 0.22308520 0.60025545 0.63292793 1 -0.616982 0 -0.106637 -0.159268 0 1.342479 0 +F F418 1 0.63292745 0.22308504 0.60025575 1 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-0.105824 -0.158486 0 1.376464 0 +F F430 1 0.56944660 0.13914098 0.55152547 1 -0.626598 0 -0.105838 -0.158493 0 1.37648 0 +F F431 1 0.55152524 0.56944595 0.13914063 1 -0.626613 0 -0.105822 -0.158452 0 1.376523 0 diff --git a/qmof_database/relaxed_structures/qmof-f6f698d.cif b/qmof_database/relaxed_structures/qmof-f6f698d.cif new file mode 100644 index 0000000000000000000000000000000000000000..f56bc138d26435ec58f316e110005f14035e44dd --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-f6f698d.cif @@ -0,0 +1,110 @@ +# generated using pymatgen +data_CaH18C10N2Cl2(O2F)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.80998069 +_cell_length_b 8.95825161 +_cell_length_c 16.49072088 +_cell_angle_alpha 89.99923073 +_cell_angle_beta 97.36940677 +_cell_angle_gamma 90.00081462 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CaH18C10N2Cl2(O2F)2 +_chemical_formula_sum 'Ca2 H36 C20 N4 Cl4 O8 F4' +_cell_volume 851.20727203 +_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 +Ca Ca0 1 0.96755002 0.57373740 0.89033650 1 0 0.755526 1.370462 0 1.541089 0 +Ca Ca1 1 0.03245589 0.07372439 0.10966005 1 0 0.755504 1.370325 0 1.541284 0 +H H2 1 0.60363030 0.88041366 0.81531518 1 0 0.128373 0.100266 0 0.985314 0 +H H3 1 0.39636644 0.38038880 0.18467336 1 0 0.128353 0.100211 0 0.985278 0 +H H4 1 0.29170777 0.07169046 0.69115557 1 0 0.084359 0.076858 0 1.012885 0 +H H5 1 0.70828473 0.57168572 0.30883309 1 0 0.084343 0.076838 0 1.012731 0 +H H6 1 0.48745439 0.13782720 0.77343395 1 0 0.091871 0.099156 0 1.00625 0 +H H7 1 0.51251801 0.63779911 0.22656041 1 0 0.091786 0.099068 0 1.006252 0 +H H8 1 0.14102808 0.84609192 0.63074568 1 0 0.099112 0.079873 0 1.013995 0 +H H9 1 0.85894947 0.34609336 0.36924822 1 0 0.099159 0.079882 0 1.014076 0 +H H10 1 0.05457523 0.71475569 0.70254031 1 0 0.110121 0.097955 0 1.019763 0 +H H11 1 0.94542204 0.21476003 0.29746288 1 0 0.110168 0.098034 0 1.019689 0 +H H12 1 0.59522074 0.49634708 0.62866381 1 0 0.095051 0.114022 0 1.032316 0 +H H13 1 0.40476864 0.99634884 0.37134224 1 0 0.095078 0.114046 0 1.032254 0 +H H14 1 0.40322726 0.44620005 0.70016158 1 0 0.099418 0.145538 0 1.010015 0 +H H15 1 0.59676620 0.94619059 0.29984206 1 0 0.099413 0.145559 0 1.009962 0 +H H16 1 0.31526711 0.66263395 0.55632440 1 0 0.095611 0.063107 0 0.974835 0 +H H17 1 0.68472909 0.16263598 0.44367559 1 0 0.095629 0.063062 0 0.974722 0 +H H18 1 0.82397636 0.03305719 0.71279637 1 0 0.082211 0.114464 0 1.028446 0 +H H19 1 0.17603633 0.53300256 0.28720842 1 0 0.082225 0.114557 0 1.028442 0 +H H20 1 0.65832841 0.15333487 0.64250562 1 0 0.082837 0.11492 0 1.005875 0 +H H21 1 0.34165955 0.65330196 0.35748827 1 0 0.082822 0.114948 0 1.005915 0 +H H22 1 0.63442039 0.95722082 0.62949861 1 0 0.075394 0.099061 0 1.032754 0 +H H23 1 0.36561318 0.45720091 0.37050242 1 0 0.075455 0.099159 0 1.032763 0 +H H24 1 0.01087048 0.43120544 0.63236153 1 0 0.1159 0.161044 0 0.996331 0 +H H25 1 0.98914944 0.93121283 0.36763872 1 0 0.115853 0.160971 0 0.996309 0 +H H26 1 0.02958119 0.01798068 0.89207189 1 0 0.293251 0.307641 0 0.981527 0 +H H27 1 0.97040553 0.51797498 0.10793280 1 0 0.293364 0.307732 0 0.981726 0 +H H28 1 0.19305635 0.12501422 0.83236581 1 0 0.278253 0.303465 0 1.014176 0 +H H29 1 0.80694717 0.62499326 0.16763381 1 0 0.278294 0.303491 0 1.01416 0 +H H30 1 0.58116154 0.65161635 0.98684273 1 0 0.286231 0.386031 0 0.946562 0 +H H31 1 0.41886059 0.15161914 0.01316154 1 0 0.286238 0.385961 0 0.946604 0 +H H32 1 0.69870454 0.80834357 0.97442106 1 0 0.278401 0.375652 0 0.965933 0 +H H33 1 0.30130783 0.30834037 0.02557817 1 0 0.278405 0.375637 0 0.965956 0 +H H34 1 0.73325410 0.27930745 0.92839981 1 0 0.278726 0.376307 0 0.960789 0 +H H35 1 0.26676419 0.77930265 0.07159253 1 0 0.27863 0.376153 0 0.960988 0 +H H36 1 0.54010192 0.38316558 0.88305397 1 0 0.269594 0.368775 0 0.978858 0 +H H37 1 0.45991166 0.88316586 0.11694322 1 0 0.269575 0.368718 0 0.978965 0 +C C38 1 0.24950461 0.89452863 0.83267350 1 0 0.262486 0.570095 0 4.066745 0 +C C39 1 0.75050736 0.39452042 0.16732007 1 0 0.262613 0.570275 0 4.066401 0 +C C40 1 0.55792641 0.65652687 0.72399457 1 0 0.262961 0.512303 0 4.063676 0 +C C41 1 0.44206277 0.15650518 0.27600713 1 0 0.262986 0.512281 0 4.063411 0 +C C42 1 0.43934002 0.90034517 0.77539219 1 0 0.024634 -0.026869 0 3.828574 0 +C C43 1 0.56068445 0.40033225 0.22459571 1 0 0.024591 -0.027154 0 3.82847 0 +C C44 1 0.45806366 0.04688511 0.72861326 1 0 -0.167727 -0.146948 0 3.944836 0 +C C45 1 0.54190392 0.54686978 0.27138731 1 0 -0.167617 -0.14677 0 3.94447 0 +C C46 1 0.19403945 0.74583793 0.66648792 1 0 -0.056121 -0.099814 0 3.828542 0 +C C47 1 0.80596948 0.24582496 0.33351936 1 0 -0.056309 -0.100016 0 3.828891 0 +C C48 1 0.46161566 0.53869993 0.66368989 1 0 -0.159215 -0.331624 0 3.86596 0 +C C49 1 0.53838131 0.03868793 0.33631502 1 0 -0.159238 -0.331735 0 3.86582 0 +C C50 1 0.25620027 0.61506900 0.61153254 1 0 -0.073736 0.085256 0 3.879766 0 +C C51 1 0.74378264 0.11508973 0.38846400 1 0 -0.073697 0.085568 0 3.87939 0 +C C52 1 0.65475058 0.04684921 0.67537919 1 0 -0.251493 -0.347794 0 3.964727 0 +C C53 1 0.34522707 0.54681861 0.32462737 1 0 -0.251476 -0.347898 0 3.964633 0 +C C54 1 0.91248200 0.52540412 0.51851227 1 0 0.184965 0.409247 0 4.192886 0 +C C55 1 0.08749913 0.02540601 0.48149724 1 0 0.184919 0.409091 0 4.192895 0 +C C56 1 0.05298067 0.51432910 0.58821079 1 0 -0.121751 -0.361641 0 4.0242 0 +C C57 1 0.94699085 0.01433942 0.41178718 1 0 -0.121556 -0.361496 0 4.023818 0 +N N58 1 0.40911168 0.77239759 0.72071273 1 0 -0.26643 -0.11417 0 3.62624 0 +N N59 1 0.59089743 0.27237388 0.27928792 1 0 -0.266411 -0.114125 0 3.625789 0 +N N60 1 0.14820648 0.02074338 0.85103016 1 0 -0.550662 -0.601091 0 3.375827 0 +N N61 1 0.85181562 0.52074573 0.14896536 1 0 -0.550821 -0.601168 0 3.37597 0 +Cl Cl62 1 0.27326486 0.54661250 0.03315970 1 0 -0.242759 -0.581574 0 1.057791 0 +Cl Cl63 1 0.72674834 0.04661327 0.96683541 1 0 -0.24273 -0.581526 0 1.057761 0 +Cl Cl64 1 0.20665678 0.36790122 0.81463496 1 0 -0.301361 -0.625254 0 0.999513 0 +Cl Cl65 1 0.79334629 0.86789637 0.18536538 1 0 -0.301376 -0.625246 0 0.999499 0 +O O66 1 0.74489600 0.64869419 0.77056722 1 0 -0.355576 -0.576329 0 2.284904 0 +O O67 1 0.25509152 0.14868526 0.22943414 1 0 -0.355639 -0.576302 0 2.284651 0 +O O68 1 0.19675258 0.77024088 0.86014054 1 0 -0.36839 -0.603668 0 2.257173 0 +O O69 1 0.80326028 0.27022729 0.13985616 1 0 -0.36842 -0.603645 0 2.256715 0 +O O70 1 0.71846435 0.69963918 0.96889691 1 0 -0.63246 -0.817533 0 2.053745 0 +O O71 1 0.28155055 0.19963515 0.03110485 1 0 -0.632458 -0.817409 0 2.053867 0 +O O72 1 0.70180747 0.38344945 0.91122170 1 0 -0.633998 -0.810837 0 2.034325 0 +O O73 1 0.29820618 0.88344460 0.08877427 1 0 -0.633895 -0.810636 0 2.03449 0 +F F74 1 0.93408465 0.62273158 0.45788737 1 0 -0.077575 -0.140008 0 1.395546 0 +F F75 1 0.06587064 0.12271920 0.54213163 1 0 -0.077584 -0.140003 0 1.395786 0 +F F76 1 0.72251269 0.44034606 0.49753456 1 0 -0.076087 -0.146393 0 1.410217 0 +F F77 1 0.27748397 0.94033359 0.50247436 1 0 -0.076123 -0.146391 0 1.410015 0 diff --git a/qmof_database/relaxed_structures/qmof-fa669aa.cif b/qmof_database/relaxed_structures/qmof-fa669aa.cif new file mode 100644 index 0000000000000000000000000000000000000000..8811f2b609ff0987a6b1feae9894cb4a0dfd66fb --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-fa669aa.cif @@ -0,0 +1,102 @@ +# generated using pymatgen +data_H14Pb(C4O)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.04720834 +_cell_length_b 10.13701698 +_cell_length_c 10.13787889 +_cell_angle_alpha 61.35203301 +_cell_angle_beta 76.72503936 +_cell_angle_gamma 76.72614154 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural H14Pb(C4O)4 +_chemical_formula_sum 'H28 Pb2 C32 O8' +_cell_volume 699.41307938 +_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 0.39724133 0.39876202 0.04746644 1 0 0.098226 0.099615 0 1.043933 0 +H H1 1 0.10276935 0.95249354 0.60125732 1 0 0.098279 0.099669 0 1.043913 0 +H H2 1 0.60275900 0.60125235 0.95251364 1 0 0.098293 0.099677 0 1.044007 0 +H H3 1 0.89723021 0.04750781 0.39874254 1 0 0.098266 0.099641 0 1.043955 0 +H H4 1 0.19597604 0.61412000 0.54682463 1 0 0.095048 0.095123 0 1.025839 0 +H H5 1 0.30399589 0.45320552 0.38586589 1 0 0.095031 0.095177 0 1.025848 0 +H H6 1 0.80400142 0.38586943 0.45317052 1 0 0.094996 0.095007 0 1.025787 0 +H H7 1 0.69598981 0.54679638 0.61412227 1 0 0.095026 0.095182 0 1.025834 0 +H H8 1 0.43897655 0.39946253 0.61650636 1 0 0.095851 0.092388 0 1.036729 0 +H H9 1 0.06102099 0.38351658 0.60052882 1 0 0.095842 0.092379 0 1.036773 0 +H H10 1 0.56101969 0.60054488 0.38348149 1 0 0.095833 0.092369 0 1.036821 0 +H H11 1 0.93896979 0.61649310 0.39945894 1 0 0.095845 0.092401 0 1.036783 0 +H H12 1 0.15401700 0.54872061 0.12538677 1 0 0.106334 0.131996 0 0.985157 0 +H H13 1 0.34601928 0.87457016 0.45130546 1 0 0.106341 0.13216 0 0.985142 0 +H H14 1 0.84597599 0.45127561 0.87460270 1 0 0.106268 0.131941 0 0.985229 0 +H H15 1 0.65402036 0.12541481 0.54873539 1 0 0.106274 0.131966 0 0.985214 0 +H H16 1 0.99169315 0.65469671 0.00915719 1 0 0.105113 0.125328 0 1.021606 0 +H H17 1 0.50832084 0.99082335 0.34533164 1 0 0.105066 0.125318 0 1.021609 0 +H H18 1 0.00830982 0.34531624 0.99082999 1 0 0.105122 0.125325 0 1.021618 0 +H H19 1 0.49168935 0.00917260 0.65469055 1 0 0.105138 0.125349 0 1.021555 0 +H H20 1 0.53859669 0.29370342 0.86728356 1 0 0.098225 0.10113 0 1.045378 0 +H H21 1 0.96142512 0.13269570 0.70630744 1 0 0.098237 0.101199 0 1.045267 0 +H H22 1 0.46141577 0.70632193 0.13269842 1 0 0.098202 0.101071 0 1.045298 0 +H H23 1 0.03856397 0.86731610 0.29368360 1 0 0.098221 0.10116 0 1.045382 0 +H H24 1 0.05258351 0.71702856 0.72924404 1 0 0.100756 0.109745 0 1.026925 0 +H H25 1 0.44739771 0.27076805 0.28297160 1 0 0.100712 0.109731 0 1.02677 0 +H H26 1 0.94741357 0.28297462 0.27073767 1 0 0.100784 0.109751 0 1.026833 0 +H H27 1 0.55259935 0.72922559 0.71702622 1 0 0.100698 0.109703 0 1.026794 0 +Pb Pb28 1 0.25002708 0.07988303 0.92013904 1 0 0.642 1.066514 0 1.780707 0 +Pb Pb29 1 0.74998571 0.92011467 0.07986614 1 0 0.64199 1.066549 0 1.780827 0 +C C30 1 0.35402958 0.44766041 0.93709954 1 0 -0.090673 -0.133513 0 3.955504 0 +C C31 1 0.14598699 0.06286646 0.55236970 1 0 -0.09079 -0.133763 0 3.955472 0 +C C32 1 0.64598303 0.55237323 0.06286982 1 0 -0.09081 -0.133869 0 3.955441 0 +C C33 1 0.85400709 0.93713712 0.44763109 1 0 -0.090756 -0.133747 0 3.955332 0 +C C34 1 0.24200642 0.56740795 0.65584056 1 0 -0.098552 -0.089124 0 4.032625 0 +C C35 1 0.25798393 0.34417552 0.43258984 1 0 -0.098532 -0.089205 0 4.032587 0 +C C36 1 0.75799370 0.43259957 0.34414361 1 0 -0.098508 -0.088997 0 4.032447 0 +C C37 1 0.74200541 0.65582743 0.56739920 1 0 -0.098591 -0.08929 0 4.03267 0 +C C38 1 0.37769539 0.44738564 0.69483891 1 0 -0.10238 -0.128134 0 4.083674 0 +C C39 1 0.12230266 0.30516218 0.55261886 1 0 -0.102328 -0.128019 0 4.083532 0 +C C40 1 0.62229289 0.55262420 0.30514526 1 0 -0.102454 -0.128209 0 4.083456 0 +C C41 1 0.87768739 0.69484410 0.44737055 1 0 -0.102339 -0.128124 0 4.083629 0 +C C42 1 0.13204844 0.63153350 0.00854529 1 0 -0.157091 -0.350049 0 3.923781 0 +C C43 1 0.36796861 0.99141917 0.36850279 1 0 -0.157107 -0.350355 0 3.923751 0 +C C44 1 0.86795200 0.36847164 0.99144286 1 0 -0.157035 -0.350193 0 3.923627 0 +C C45 1 0.63204864 0.00856421 0.63152580 1 0 -0.157103 -0.350216 0 3.92364 0 +C C46 1 0.21825931 0.56781457 0.89909637 1 0 -0.00674 0.150544 0 3.949405 0 +C C47 1 0.28175155 0.10087480 0.43222095 1 0 -0.006651 0.15074 0 3.949158 0 +C C48 1 0.78174209 0.43220085 0.10088504 1 0 -0.006777 0.150664 0 3.949063 0 +C C49 1 0.71825554 0.89911829 0.56778923 1 0 -0.006739 0.150694 0 3.949221 0 +C C50 1 0.18971255 0.77781943 0.97742246 1 0 0.218049 0.63621 0 4.11771 0 +C C51 1 0.31029478 0.02255426 0.22222585 1 0 0.218196 0.636552 0 4.116873 0 +C C52 1 0.81028257 0.22217559 0.02259777 1 0 0.218302 0.636932 0 4.117238 0 +C C53 1 0.68972209 0.97740769 0.77780945 1 0 0.218171 0.636552 0 4.117335 0 +C C54 1 0.43357284 0.38764541 0.83587857 1 0 -0.102027 -0.112757 0 4.060647 0 +C C55 1 0.06642845 0.16410759 0.61236330 1 0 -0.102085 -0.112791 0 4.060403 0 +C C56 1 0.56642035 0.61236548 0.16410627 1 0 -0.101915 -0.112487 0 4.060065 0 +C C57 1 0.93356706 0.83589642 0.38762619 1 0 -0.101987 -0.112613 0 4.060111 0 +C C58 1 0.16222089 0.62667401 0.75753796 1 0 -0.089363 -0.13249 0 3.924723 0 +C C59 1 0.33776383 0.24246396 0.37333488 1 0 -0.089354 -0.132524 0 3.924422 0 +C C60 1 0.83776647 0.37333356 0.24244737 1 0 -0.0893 -0.132459 0 3.924768 0 +C C61 1 0.66223266 0.75753297 0.62666453 1 0 -0.089267 -0.13242 0 3.924469 0 +O O62 1 0.32223793 0.82624019 0.88570445 1 0 -0.28985 -0.53375 0 2.145096 0 +O O63 1 0.17776776 0.11429004 0.17382541 1 0 -0.289942 -0.533913 0 2.144895 0 +O O64 1 0.67774478 0.17377788 0.11429869 1 0 -0.289949 -0.534044 0 2.144951 0 +O O65 1 0.82224581 0.88567637 0.82621043 1 0 -0.289823 -0.533867 0 2.145146 0 +O O66 1 0.09695848 0.84927469 0.05249695 1 0 -0.30192 -0.595471 0 2.238934 0 +O O67 1 0.40303514 0.94748044 0.15075357 1 0 -0.301964 -0.595575 0 2.238313 0 +O O68 1 0.90304872 0.15069800 0.94755098 1 0 -0.302051 -0.595827 0 2.238821 0 +O O69 1 0.59697215 0.05247839 0.84927785 1 0 -0.301982 -0.595653 0 2.238737 0 diff --git a/qmof_database/relaxed_structures/qmof-fbac185.cif b/qmof_database/relaxed_structures/qmof-fbac185.cif new file mode 100644 index 0000000000000000000000000000000000000000..27ee570722cbcfe44643ae5871df287b54479234 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-fbac185.cif @@ -0,0 +1,87 @@ +# generated using pymatgen +data_NiPH4CO4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.69565966 +_cell_length_b 5.59536575 +_cell_length_c 15.32419579 +_cell_angle_alpha 98.83537269 +_cell_angle_beta 90.00000981 +_cell_angle_gamma 89.99999748 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural NiPH4CO4 +_chemical_formula_sum 'Ni4 P4 H16 C4 O16' +_cell_volume 397.84922255 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Ni Ni0 1 0.89130627 0.49473510 0.73835802 1 1.05946 1.724202 1.825378 1.521 1.093569 1.806661 2.180402 1.659 1.174591 1.87494 2.118224 1.744 0.655033 1.013388 1.726082 2.249104 1.569 +Ni Ni1 1 0.39130414 0.00526654 0.76164259 1 1.05941 -1.724204 1.825418 -1.521 1.093565 -1.806664 2.180444 -1.659 1.174536 -1.874945 2.118276 -1.744 0.655021 1.013327 -1.726082 2.249152 -1.569 +Ni Ni2 1 0.10869404 0.50526538 0.26164232 1 1.059343 -1.724198 1.825405 -1.521 1.093512 -1.806661 2.180412 -1.659 1.174491 -1.874939 2.118246 -1.744 0.655004 1.013287 -1.726076 2.249126 -1.569 +Ni Ni3 1 0.60869404 0.99473393 0.23835709 1 1.059384 1.724203 1.825395 1.521 1.093552 1.80667 2.180399 1.659 1.174533 1.874937 2.118242 1.744 0.655015 1.013336 1.726077 2.249117 1.569 +P P4 1 0.46731476 0.54684637 0.85965725 1 1.488355 -0.000405 4.694773 -0.002 1.350776 0.001394 5.201127 0.0 1.403123 0.000873 5.168135 0.0 0.329075 1.312852 0.001872 5.217852 0.0 +P P5 1 0.96731470 0.95315434 0.64034259 1 1.488329 0.000406 4.694759 0.002 1.350763 -0.001396 5.201104 0.0 1.403109 -0.000875 5.168108 0.0 0.329054 1.312832 -0.001872 5.217815 0.0 +P P6 1 0.53272176 0.45315591 0.14034253 1 1.488363 0.000418 4.69483 0.002 1.350804 -0.001396 5.201141 0.0 1.403146 -0.000876 5.168154 0.0 0.329095 1.312851 -0.001872 5.217909 0.0 +P P7 1 0.03272394 0.04684433 0.35965764 1 1.488378 -0.000406 4.694974 -0.002 1.350811 0.001393 5.201291 0.0 1.403151 0.000872 5.168305 0.0 0.329092 1.312867 0.001872 5.218067 0.0 +H H8 1 0.46882035 0.32103758 0.64222901 1 0.434651 0.000103 0.84156 -0.001 0.406899 0.000381 0.91554 0.0 0.417433 0.000248 0.903633 0.0 0.304206 0.399138 0.000504 0.92374 0.0 +H H9 1 0.96882046 0.17896044 0.85777140 1 0.434612 -0.000107 0.841652 0.001 0.406861 -0.000381 0.915621 0.0 0.417394 -0.000248 0.903715 0.0 0.304186 0.399099 -0.000503 0.923822 0.0 +H H10 1 0.53117783 0.67896108 0.35777057 1 0.434605 -0.000105 0.841652 0.001 0.406863 -0.000381 0.915611 0.0 0.417392 -0.000248 0.903712 0.0 0.304197 0.399103 -0.000503 0.923804 0.0 +H H11 1 0.03117985 0.82103823 0.14222948 1 0.434639 0.000103 0.841577 -0.001 0.406889 0.000381 0.915558 0.0 0.41742 0.000248 0.903657 0.0 0.304205 0.39913 0.000504 0.923752 0.0 +H H12 1 0.48426225 0.59988472 0.64020588 1 0.433894 0.000106 0.844242 -0.001 0.405496 0.000376 0.92006 0.0 0.416216 0.000243 0.906631 0.0 0.302756 0.397584 0.000498 0.928683 0.0 +H H13 1 0.98426234 0.90011780 0.85979406 1 0.43396 -0.000106 0.844165 0.001 0.405448 -0.000376 0.920129 0.0 0.416167 -0.000243 0.906686 0.0 0.30273 0.397532 -0.000498 0.928753 0.0 +H H14 1 0.51574019 0.40011756 0.35979324 1 0.433895 -0.000104 0.844182 0.001 0.405502 -0.000376 0.919968 0.0 0.416222 -0.000243 0.90658 0.0 0.302806 0.397591 -0.000498 0.928583 0.0 +H H15 1 0.01574010 0.09988267 0.14020627 1 0.433887 0.000102 0.844226 -0.001 0.405498 0.000376 0.920024 0.0 0.416216 0.000243 0.906619 0.0 0.302768 0.397587 0.000498 0.928642 0.0 +H H16 1 0.78926742 0.61339045 0.97918082 1 0.144355 0.000606 0.927107 0.001 0.158857 0.000386 0.980231 0.001 0.161357 0.00025 0.979462 0.0 0.111359 0.156842 0.000525 0.981423 0.001 +H H17 1 0.28926936 0.88661207 0.52081977 1 0.144354 -0.0006 0.927083 -0.001 0.158861 -0.000386 0.980201 -0.001 0.161361 -0.000251 0.979429 0.0 0.111371 0.156844 -0.000525 0.981394 -0.001 +H H18 1 0.21072863 0.38661365 0.02081972 1 0.144358 -0.0006 0.92711 -0.001 0.158869 -0.000386 0.980222 -0.001 0.161369 -0.00025 0.979451 0.0 0.111363 0.156854 -0.000524 0.981412 -0.001 +H H19 1 0.71072882 0.11338660 0.47918046 1 0.144364 0.000615 0.927098 0.001 0.15887 0.000386 0.980211 0.001 0.161369 0.00025 0.979441 0.0 0.111362 0.156856 0.000524 0.9814 0.001 +H H20 1 0.46956124 0.77719484 0.00343628 1 0.141611 -0.000248 0.913302 0.0 0.158855 -5e-05 0.961576 0.0 0.160783 -4.1e-05 0.961506 0.0 0.113167 0.157046 -5.7e-05 0.962715 0.0 +H H21 1 0.96956569 0.72280450 0.49656445 1 0.141628 0.000247 0.913276 0.0 0.158872 5e-05 0.961545 0.0 0.160796 4.2e-05 0.961479 0.0 0.113166 0.157061 5.7e-05 0.96269 0.0 +H H22 1 0.53043268 0.22280564 0.99656340 1 0.141618 0.000245 0.913323 0.0 0.158864 5e-05 0.961588 0.0 0.160789 4.2e-05 0.961521 0.0 0.113163 0.157057 5.7e-05 0.962732 0.0 +H H23 1 0.03043462 0.27719417 0.50343579 1 0.141653 -0.00024 0.91333 0.0 0.158899 -5e-05 0.961583 0.0 0.160824 -4.2e-05 0.961516 0.0 0.113174 0.157092 -5.7e-05 0.962727 0.0 +C C24 1 0.55599243 0.59928707 0.97537635 1 -0.377183 0.002503 3.654139 0.003 -0.396302 0.001539 3.897266 0.002 -0.404001 0.001104 3.904198 0.001 -0.160477 -0.391444 0.001994 3.894479 0.002 +C C25 1 0.05599436 0.90071363 0.52462413 1 -0.377198 -0.002507 3.654175 -0.003 -0.396287 -0.001539 3.897232 -0.002 -0.403976 -0.001104 3.904148 -0.001 -0.160485 -0.391431 -0.001994 3.894442 -0.002 +C C26 1 0.44400363 0.40071159 0.02462258 1 -0.377313 -0.002513 3.654176 -0.003 -0.396377 -0.001539 3.897196 -0.002 -0.404064 -0.001102 3.904114 -0.001 -0.160515 -0.391524 -0.001993 3.894392 -0.002 +C C27 1 0.94400595 0.09928685 0.47537751 1 -0.377332 0.002467 3.65425 0.003 -0.396401 0.001538 3.897286 0.002 -0.404091 0.001105 3.904202 0.001 -0.160495 -0.391548 0.001993 3.894481 0.002 +O O28 1 0.61682301 0.74899004 0.81528996 1 -0.853192 0.005506 2.106142 0.008 -0.82 0.00263 2.414187 0.005 -0.864418 0.001521 2.396892 0.003 -0.366043 -0.780239 0.004094 2.423845 0.007 +O O29 1 0.11682294 0.75100885 0.68470977 1 -0.853141 -0.005505 2.106074 -0.008 -0.819972 -0.002631 2.414142 -0.005 -0.864393 -0.001519 2.396848 -0.003 -0.366021 -0.780211 -0.004095 2.423797 -0.007 +O O30 1 0.38317517 0.25100682 0.18471018 1 -0.853104 -0.005499 2.105871 -0.008 -0.819968 -0.002629 2.413952 -0.005 -0.86439 -0.001518 2.396667 -0.003 -0.366035 -0.780195 -0.004092 2.423593 -0.007 +O O31 1 0.88317312 0.24899342 0.31528936 1 -0.853095 0.005505 2.105799 0.008 -0.819989 0.002629 2.413936 0.005 -0.864408 0.001518 2.396641 0.003 -0.366055 -0.780219 0.004092 2.423584 0.007 +O O32 1 0.61690184 0.30578825 0.81600171 1 -0.852263 0.005189 2.095029 0.008 -0.81789 0.002392 2.402574 0.004 -0.862051 0.001341 2.385047 0.003 -0.364738 -0.778105 0.003822 2.411956 0.007 +O O33 1 0.11690177 0.19421156 0.68399814 1 -0.852284 -0.005185 2.095057 -0.008 -0.817909 -0.002393 2.402593 -0.004 -0.862071 -0.00134 2.385065 -0.003 -0.364746 -0.778127 -0.003824 2.411972 -0.007 +O O34 1 0.38309635 0.69421584 0.18399817 1 -0.852307 -0.005184 2.094865 -0.008 -0.81794 -0.002392 2.402389 -0.004 -0.862098 -0.001338 2.38484 -0.003 -0.364778 -0.778156 -0.003821 2.411764 -0.007 +O O35 1 0.88309641 0.80578348 0.31600125 1 -0.852346 0.005184 2.094926 0.008 -0.81797 0.002391 2.402436 0.004 -0.862124 0.001341 2.38488 0.003 -0.364791 -0.778183 0.003822 2.41181 0.007 +O O36 1 0.14497027 0.54183699 0.84932839 1 -0.831984 0.04189 2.059222 0.066 -0.777881 0.027263 2.339779 0.042 -0.814124 0.021405 2.322915 0.033 -0.36069 -0.747329 0.032422 2.349534 0.05 +O O37 1 0.64497022 0.95816190 0.65067134 1 -0.831942 -0.041895 2.059178 -0.066 -0.777895 -0.027263 2.339813 -0.042 -0.81413 -0.021403 2.322941 -0.033 -0.360693 -0.747333 -0.032424 2.349551 -0.05 +O O38 1 0.85500449 0.45816528 0.15067009 1 -0.831854 -0.041861 2.059711 -0.066 -0.777793 -0.027249 2.340399 -0.042 -0.814008 -0.021396 2.32351 -0.033 -0.360614 -0.747225 -0.032406 2.3501 -0.05 +O O39 1 0.35500241 0.04183497 0.34932944 1 -0.831887 0.041853 2.059837 0.066 -0.777839 0.027248 2.34054 0.042 -0.814052 0.021395 2.323645 0.033 -0.360618 -0.747268 0.032403 2.350241 0.05 +O O40 1 0.60236068 0.45243850 0.63437452 1 -0.787699 0.040338 1.928848 0.065 -0.762391 0.028236 2.154741 0.045 -0.788909 0.022359 2.126951 0.036 -0.563653 -0.739722 0.033215 2.174144 0.052 +O O41 1 0.10235861 0.04756132 0.86562598 1 -0.787702 -0.04033 1.928844 -0.065 -0.762283 -0.028234 2.154948 -0.045 -0.788788 -0.022359 2.127139 -0.036 -0.563605 -0.739601 -0.033214 2.174343 -0.052 +O O42 1 0.39764389 0.54755836 0.36562561 1 -0.787636 -0.040343 1.9289 -0.065 -0.762308 -0.028238 2.154807 -0.045 -0.788821 -0.022361 2.12707 -0.036 -0.563678 -0.739622 -0.033219 2.174191 -0.052 +O O43 1 0.89764170 0.95244097 0.13437446 1 -0.787647 0.040353 1.928817 0.065 -0.762356 0.028239 2.15472 0.045 -0.788872 0.022363 2.126954 0.036 -0.563639 -0.739671 0.033221 2.17411 0.052 diff --git a/qmof_database/relaxed_structures/qmof-fe08164.cif b/qmof_database/relaxed_structures/qmof-fe08164.cif new file mode 100644 index 0000000000000000000000000000000000000000..40d4f42e81f019a4a56eb2f2de2c9b20f4e85e43 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-fe08164.cif @@ -0,0 +1,145 @@ +# generated using pymatgen +data_BaH16C16(N5O3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.03345616 +_cell_length_b 11.07546430 +_cell_length_c 13.97459110 +_cell_angle_alpha 105.31664336 +_cell_angle_beta 89.99990587 +_cell_angle_gamma 89.99984246 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural BaH16C16(N5O3)2 +_chemical_formula_sum 'Ba2 H32 C32 N20 O12' +_cell_volume 1049.93735870 +_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 0.90554618 0.94385443 0.55266602 1 0 1.618341 0 1.169162 0 0 1.464535 0 1.569124 0 0 1.506055 0 1.525542 0 0 0.93343 1.434058 0 1.600056 0 +Ba Ba1 1 0.40554799 0.05614576 0.44733313 1 0 1.618327 0 1.169194 0 0 1.46451 0 1.56917 0 0 1.506031 0 1.525587 0 0 0.933429 1.434033 0 1.600099 0 +H H2 1 0.49512297 0.12989177 0.20268875 1 0 0.08157 0 0.941614 0 0 0.083772 0 1.013871 0 0 0.086909 0 1.010668 0 0 0.11725 0.081427 0 1.016275 0 +H H3 1 0.99512352 0.87010832 0.79730387 1 0 0.081571 0 0.94154 0 0 0.083745 0 1.013832 0 0 0.086883 0 1.010627 0 0 0.117259 0.081404 0 1.016239 0 +H H4 1 0.50072812 0.03282133 0.01903962 1 0 0.104331 0 0.974126 0 0 0.113316 0 1.037916 0 0 0.116104 0 1.037715 0 0 0.105541 0.11132 0 1.038254 0 +H H5 1 0.00073279 0.96717607 0.98095424 1 0 0.104327 0 0.974055 0 0 0.11333 0 1.037831 0 0 0.116119 0 1.037629 0 0 0.105553 0.111333 0 1.038166 0 +H H6 1 0.80703344 0.90158780 0.17206241 1 0 0.08125 0 0.940641 0 0 0.086572 0 1.008722 0 0 0.089224 0 1.006889 0 0 0.115946 0.084492 0 1.010317 0 +H H7 1 0.30703526 0.09841449 0.82793657 1 0 0.081252 0 0.940635 0 0 0.086607 0 1.008669 0 0 0.08926 0 1.006836 0 0 0.115958 0.084523 0 1.010276 0 +H H8 1 0.81197865 0.81899523 0.98696243 1 0 0.107737 0 0.975364 0 0 0.115337 0 1.042156 0 0 0.1182 0 1.041832 0 0 0.106232 0.113251 0 1.042615 0 +H H9 1 0.31198703 0.18100610 0.01303704 1 0 0.107726 0 0.975384 0 0 0.115354 0 1.042152 0 0 0.118228 0 1.041799 0 0 0.106218 0.113267 0 1.042618 0 +H H10 1 0.16737833 0.72878028 0.06999486 1 0 0.106793 0 0.972974 0 0 0.113123 0 1.042557 0 0 0.116722 0 1.040677 0 0 0.104896 0.110559 0 1.044034 0 +H H11 1 0.66737819 0.27121850 0.93000776 1 0 0.106802 0 0.972975 0 0 0.113121 0 1.042553 0 0 0.116716 0 1.040682 0 0 0.104894 0.110556 0 1.044037 0 +H H12 1 0.17048295 0.83998941 0.25042059 1 0 0.078615 0 0.948531 0 0 0.085313 0 1.01406 0 0 0.088009 0 1.012086 0 0 0.122575 0.083297 0 1.015595 0 +H H13 1 0.67047251 0.16001314 0.74958069 1 0 0.078533 0 0.948551 0 0 0.085217 0 1.014101 0 0 0.087913 0 1.012126 0 0 0.122514 0.083199 0 1.015636 0 +H H14 1 0.62510081 0.55982168 0.20695631 1 0 0.086097 0 0.924499 0 0 0.092213 0 0.989448 0 0 0.094995 0 0.987102 0 0 0.115369 0.090039 0 0.991434 0 +H H15 1 0.12509131 0.44018093 0.79304789 1 0 0.08607 0 0.924466 0 0 0.092191 0 0.989407 0 0 0.094972 0 0.987062 0 0 0.115362 0.090024 0 0.991387 0 +H H16 1 0.62072082 0.46421853 0.02525126 1 0 0.107657 0 0.972645 0 0 0.112006 0 1.04552 0 0 0.115663 0 1.043307 0 0 0.104561 0.109372 0 1.04727 0 +H H17 1 0.12071173 0.53578126 0.97475305 1 0 0.107723 0 0.972619 0 0 0.112072 0 1.045493 0 0 0.115729 0 1.04328 0 0 0.104562 0.109438 0 1.047239 0 +H H18 1 0.45490328 0.69325000 0.62680411 1 0 0.12249 0 0.913625 0 0 0.136024 0 0.972194 0 0 0.138441 0 0.969985 0 0 0.131664 0.134217 0 0.973986 0 +H H19 1 0.95491049 0.30674544 0.37319111 1 0 0.122513 0 0.913502 0 0 0.136038 0 0.972078 0 0 0.138458 0 0.969866 0 0 0.13165 0.134228 0 0.973874 0 +H H20 1 0.63295055 0.79868787 0.69281973 1 0 0.111782 0 0.959817 0 0 0.118428 0 1.031811 0 0 0.12062 0 1.029857 0 0 0.128789 0.116864 0 1.033305 0 +H H21 1 0.13295788 0.20130452 0.30717579 1 0 0.111728 0 0.959903 0 0 0.118358 0 1.031942 0 0 0.12055 0 1.029988 0 0 0.128754 0.116793 0 1.033433 0 +H H22 1 0.52650882 0.42096752 0.60181710 1 0 0.130199 0 0.922364 0 0 0.141891 0 0.982374 0 0 0.144803 0 0.979259 0 0 0.128906 0.139647 0 0.984836 0 +H H23 1 0.02651423 0.57903063 0.39818549 1 0 0.130191 0 0.922417 0 0 0.141905 0 0.982408 0 0 0.144817 0 0.979293 0 0 0.128906 0.139662 0 0.984866 0 +H H24 1 0.48327125 0.32848174 0.68632760 1 0 0.128472 0 0.931105 0 0 0.136815 0 0.997576 0 0 0.140033 0 0.994783 0 0 0.132787 0.134468 0 0.999705 0 +H H25 1 0.98327139 0.67151820 0.31367644 1 0 0.128382 0 0.931089 0 0 0.136761 0 0.997534 0 0 0.139977 0 0.994744 0 0 0.132749 0.134413 0 0.999662 0 +H H26 1 0.19157286 0.19357142 0.67617791 1 0 0.387755 0 0.932646 0 0 0.346239 0 1.014073 0 0 0.357858 0 0.997463 0 0 0.28475 0.338084 0 1.025697 0 +H H27 1 0.69157381 0.80642922 0.32382223 1 0 0.387767 0 0.932628 0 0 0.346252 0 1.014052 0 0 0.35787 0 0.997445 0 0 0.284751 0.338098 0 1.025675 0 +H H28 1 0.07008074 0.22462276 0.59082698 1 0 0.405006 0 0.914761 0 0 0.374972 0 0.978627 0 0 0.386213 0 0.962352 0 0 0.287658 0.36702 0 0.990113 0 +H H29 1 0.57008297 0.77537815 0.40917331 1 0 0.404986 0 0.914792 0 0 0.374968 0 0.97863 0 0 0.386207 0 0.962357 0 0 0.287665 0.367016 0 0.990115 0 +H H30 1 0.82467189 0.63092672 0.59773379 1 0 0.403861 0 0.889589 0 0 0.365678 0 0.968241 0 0 0.376038 0 0.95278 0 0 0.296016 0.358345 0 0.979162 0 +H H31 1 0.32465970 0.36908010 0.40227261 1 0 0.403747 0 0.889721 0 0 0.365559 0 0.968394 0 0 0.37592 0 0.952932 0 0 0.295965 0.358228 0 0.979311 0 +H H32 1 0.71875111 0.64696117 0.50385563 1 0 0.423357 0 0.831181 0 0 0.404463 0 0.889945 0 0 0.41294 0 0.880025 0 0 0.318632 0.398387 0 0.897106 0 +H H33 1 0.21874011 0.35304308 0.49615029 1 0 0.42339 0 0.831243 0 0 0.40453 0 0.889951 0 0 0.413009 0 0.880029 0 0 0.318684 0.398453 0 0.897117 0 +C C34 1 0.42203823 0.04182819 0.17016452 1 0 0.139562 0 3.72403 0 0 0.10887 0 3.993724 0 0 0.115799 0 4.009188 0 0 0.052666 0.104429 0 3.983176 0 +C C35 1 0.92203830 0.95817389 0.82983145 1 0 0.139756 0 3.723908 0 0 0.109074 0 3.993637 0 0 0.116004 0 4.009094 0 0 0.052726 0.104619 0 3.983102 0 +C C36 1 0.42418040 0.98859149 0.06835649 1 0 -0.154488 0 3.703603 0 0 -0.174922 0 3.951612 0 0 -0.181775 0 3.972136 0 0 -0.084031 -0.170469 0 3.937834 0 +C C37 1 0.92418279 0.01140497 0.93163825 1 0 -0.154517 0 3.703657 0 0 -0.174971 0 3.951663 0 0 -0.181824 0 3.972183 0 0 -0.084077 -0.170516 0 3.937884 0 +C C38 1 0.76789364 0.80470578 0.13648248 1 0 0.124147 0 3.721643 0 0 0.097663 0 3.976048 0 0 0.103308 0 3.994033 0 0 0.049252 0.094074 0 3.964049 0 +C C39 1 0.26789207 0.19529750 0.86351889 1 0 0.124142 0 3.721647 0 0 0.097643 0 3.976065 0 0 0.103286 0 3.994053 0 0 0.049253 0.094059 0 3.964058 0 +C C40 1 0.77113697 0.75898826 0.03373090 1 0 -0.147935 0 3.708145 0 0 -0.168135 0 3.955304 0 0 -0.175005 0 3.976911 0 0 -0.08331 -0.163657 0 3.940917 0 +C C41 1 0.27113914 0.24101221 0.96626914 1 0 -0.147938 0 3.708126 0 0 -0.168185 0 3.955268 0 0 -0.175054 0 3.976879 0 0 -0.083289 -0.163709 0 3.940878 0 +C C42 1 0.23935409 0.81829432 0.09595061 1 0 -0.146987 0 3.705436 0 0 -0.169903 0 3.954702 0 0 -0.176827 0 3.975706 0 0 -0.081551 -0.165403 0 3.940593 0 +C C43 1 0.73935300 0.18170713 0.90405110 1 0 -0.147001 0 3.705409 0 0 -0.169894 0 3.954657 0 0 -0.176819 0 3.975661 0 0 -0.081544 -0.165399 0 3.940554 0 +C C44 1 0.71721909 0.63473028 0.99054012 1 0 0.054204 0 3.77743 0 0 0.069347 0 4.005169 0 0 0.071575 0 4.027139 0 0 0.012693 0.068011 0 3.990217 0 +C C45 1 0.21721673 0.36527120 0.00946304 1 0 0.054165 0 3.777527 0 0 0.069395 0 4.005198 0 0 0.071623 0 4.02717 0 0 0.012653 0.068057 0 3.990247 0 +C C46 1 0.71545779 0.58659116 0.88248380 1 0 0.244978 0 3.774637 0 0 0.228623 0 4.050138 0 0 0.235391 0 4.065776 0 0 0.220963 0.223936 0 4.039634 0 +C C47 1 0.21545629 0.41340660 0.11751713 1 0 0.244975 0 3.77473 0 0 0.228548 0 4.050258 0 0 0.235307 0 4.065912 0 0 0.220996 0.223859 0 4.039761 0 +C C48 1 0.24283572 0.87956605 0.19657355 1 0 0.133459 0 3.723883 0 0 0.106693 0 3.984685 0 0 0.113099 0 4.001549 0 0 0.054719 0.102569 0 3.973221 0 +C C49 1 0.74283096 0.12043638 0.80342550 1 0 0.133579 0 3.723872 0 0 0.106833 0 3.984666 0 0 0.113242 0 4.001525 0 0 0.054784 0.102717 0 3.97319 0 +C C50 1 0.33529704 0.81389066 0.92364907 1 0 0.233675 0 3.80435 0 0 0.217301 0 4.077178 0 0 0.223792 0 4.093003 0 0 0.217916 0.21288 0 4.066409 0 +C C51 1 0.83530290 0.18610688 0.07634956 1 0 0.233803 0 3.804121 0 0 0.217366 0 4.077031 0 0 0.223857 0 4.092856 0 0 0.217893 0.212952 0 4.066254 0 +C C52 1 0.33146100 0.87402905 0.02975583 1 0 0.051708 0 3.807701 0 0 0.068926 0 4.032688 0 0 0.071621 0 4.054478 0 0 0.010996 0.067321 0 4.017872 0 +C C53 1 0.83146277 0.12596759 0.97024046 1 0 0.05165 0 3.807637 0 0 0.068903 0 4.032597 0 0 0.0716 0 4.054384 0 0 0.011011 0.067298 0 4.017779 0 +C C54 1 0.66486216 0.61509463 0.15586081 1 0 0.126872 0 3.707957 0 0 0.093834 0 3.974268 0 0 0.09941 0 3.991798 0 0 0.04566 0.09031 0 3.962444 0 +C C55 1 0.16485558 0.38490697 0.84414171 1 0 0.126907 0 3.707792 0 0 0.09387 0 3.974124 0 0 0.099445 0 3.991654 0 0 0.045703 0.090336 0 3.962307 0 +C C56 1 0.66239424 0.56158899 0.05385161 1 0 -0.136816 0 3.69162 0 0 -0.160515 0 3.946029 0 0 -0.167016 0 3.967388 0 0 -0.080303 -0.156232 0 3.931668 0 +C C57 1 0.16238425 0.43841261 0.94615162 1 0 -0.136951 0 3.691705 0 0 -0.160634 0 3.946027 0 0 -0.167134 0 3.967384 0 0 -0.080357 -0.156348 0 3.931666 0 +C C58 1 0.39101249 0.88693807 0.64086781 1 0 0.722701 0 3.887685 0 0 0.678016 0 4.185519 0 0 0.711773 0 4.17609 0 0 0.229776 0.655088 0 4.191034 0 +C C59 1 0.89102200 0.11305838 0.35913197 1 0 0.722588 0 3.887729 0 0 0.677917 0 4.185531 0 0 0.711675 0 4.176106 0 0 0.229765 0.654991 0 4.191042 0 +C C60 1 0.48036559 0.78331169 0.68109398 1 0 -0.229168 0 3.640925 0 0 -0.29217 0 3.899691 0 0 -0.292984 0 3.903784 0 0 -0.044896 -0.291565 0 3.897052 0 +C C61 1 0.98037478 0.21668274 0.31890242 1 0 -0.229007 0 3.640749 0 0 -0.292002 0 3.899471 0 0 -0.29281 0 3.903549 0 0 -0.044815 -0.291391 0 3.896824 0 +C C62 1 0.59238966 0.37914520 0.65675614 1 0 -0.219499 0 3.58533 0 0 -0.278388 0 3.841 0 0 -0.279492 0 3.844247 0 0 -0.042657 -0.277429 0 3.838775 0 +C C63 1 0.09239222 0.62085468 0.34324677 1 0 -0.219427 0 3.585298 0 0 -0.278381 0 3.841024 0 0 -0.279484 0 3.844266 0 0 -0.042626 -0.277419 0 3.838791 0 +C C64 1 0.75087817 0.28895433 0.60383277 1 0 0.703421 0 3.877131 0 0 0.659038 0 4.175997 0 0 0.691254 0 4.169867 0 0 0.226271 0.63728 0 4.179103 0 +C C65 1 0.25087875 0.71104710 0.39616821 1 0 0.703456 0 3.8771 0 0 0.659068 0 4.176008 0 0 0.691284 0 4.169879 0 0 0.226279 0.63731 0 4.179114 0 +N N66 1 0.39785410 0.77487259 0.77370828 1 0 0.253431 0 3.571096 0 0 0.300367 0 3.854006 0 0 0.297195 0 3.875035 0 0 -0.002176 0.302191 0 3.839992 0 +N N67 1 0.89786214 0.22512203 0.22628752 1 0 0.253305 0 3.571094 0 0 0.30023 0 3.853997 0 0 0.297059 0 3.875028 0 0 -0.002259 0.302053 0 3.839978 0 +N N68 1 0.78197128 0.65158900 0.81894943 1 0 -0.244407 0 2.92883 0 0 -0.236517 0 3.221486 0 0 -0.242554 0 3.232365 0 0 -0.188207 -0.232353 0 3.214214 0 +N N69 1 0.28197128 0.34841049 0.18105182 1 0 -0.244303 0 2.928846 0 0 -0.236396 0 3.221516 0 0 -0.242432 0 3.232398 0 0 -0.188168 -0.232233 0 3.214245 0 +N N70 1 0.42643005 0.86210083 0.85772964 1 0 -0.282522 0 2.806447 0 0 -0.270805 0 3.074854 0 0 -0.275909 0 3.087687 0 0 -0.187209 -0.26719 0 3.066523 0 +N N71 1 0.92643732 0.13789466 0.14226703 1 0 -0.282652 0 2.806547 0 0 -0.270886 0 3.074932 0 0 -0.27599 0 3.087757 0 0 -0.187238 -0.26728 0 3.066612 0 +N N72 1 0.66119475 0.47832929 0.73914937 1 0 0.252601 0 3.560063 0 0 0.297194 0 3.842604 0 0 0.29402 0 3.864114 0 0 0.000806 0.299001 0 3.828224 0 +N N73 1 0.16119658 0.52167140 0.26085224 1 0 0.252541 0 3.560194 0 0 0.297144 0 3.842731 0 0 0.29397 0 3.86424 0 0 0.000759 0.298952 0 3.828352 0 +N N74 1 0.74711247 0.58190737 0.72868007 1 0 -0.117094 0 2.9075 0 0 -0.101364 0 3.193916 0 0 -0.099436 0 3.201593 0 0 -0.059941 -0.102479 0 3.188919 0 +N N75 1 0.24711472 0.41809219 0.27132122 1 0 -0.117136 0 2.907641 0 0 -0.101405 0 3.194043 0 0 -0.099478 0 3.201718 0 0 -0.059952 -0.10251 0 3.189038 0 +N N76 1 0.25348125 0.70148802 0.87926022 1 0 -0.254397 0 2.936223 0 0 -0.238544 0 3.233247 0 0 -0.245519 0 3.244399 0 0 -0.190082 -0.23357 0 3.225708 0 +N N77 1 0.75348790 0.29850970 0.12073852 1 0 -0.254403 0 2.936098 0 0 -0.238529 0 3.233141 0 0 -0.245505 0 3.244295 0 0 -0.190043 -0.233558 0 3.225608 0 +N N78 1 0.29449544 0.67743960 0.78401044 1 0 -0.103495 0 2.817908 0 0 -0.109266 0 3.110158 0 0 -0.105048 0 3.118162 0 0 -0.075283 -0.111903 0 3.104984 0 +N N79 1 0.79450309 0.32255615 0.21598783 1 0 -0.103373 0 2.817762 0 0 -0.109142 0 3.11002 0 0 -0.104926 0 3.118023 0 0 -0.075192 -0.111785 0 3.104853 0 +N N80 1 0.71625620 0.73459664 0.19720432 1 0 -0.307911 0 3.145711 0 0 -0.248158 0 3.39538 0 0 -0.26105 0 3.410274 0 0 -0.301014 -0.239519 0 3.385251 0 +N N81 1 0.21625027 0.26540486 0.80279742 1 0 -0.307878 0 3.145573 0 0 -0.248137 0 3.395258 0 0 -0.261029 0 3.41015 0 0 -0.30104 -0.239504 0 3.385135 0 +N N82 1 0.63991914 0.47611854 0.83308101 1 0 -0.288177 0 2.799434 0 0 -0.277047 0 3.0654 0 0 -0.282419 0 3.078847 0 0 -0.186715 -0.273366 0 3.056513 0 +N N83 1 0.13991843 0.52388218 0.16692133 1 0 -0.288097 0 2.799442 0 0 -0.27695 0 3.065413 0 0 -0.282321 0 3.078862 0 0 -0.186652 -0.273271 0 3.056531 0 +N N84 1 0.33340114 0.98868350 0.23403286 1 0 -0.365913 0 3.145921 0 0 -0.312705 0 3.41428 0 0 -0.326746 0 3.430644 0 0 -0.360192 -0.303196 0 3.403149 0 +N N85 1 0.83339697 0.01131968 0.76596486 1 0 -0.366078 0 3.145924 0 0 -0.312879 0 3.414295 0 0 -0.32692 0 3.430656 0 0 -0.360252 -0.303369 0 3.403169 0 +O O86 1 0.21597472 0.90651024 0.65570593 1 0 -0.689503 0 1.960181 0 0 -0.63681 0 2.20192 0 0 -0.663244 0 2.193803 0 0 -0.371685 -0.618058 0 2.206812 0 +O O87 1 0.71597441 0.09348941 0.34429398 1 0 -0.689518 0 1.959947 0 0 -0.636821 0 2.201665 0 0 -0.663259 0 2.19355 0 0 -0.371726 -0.618074 0 2.206557 0 +O O88 1 0.50423702 0.93922267 0.59360697 1 0 -0.721296 0 1.99317 0 0 -0.657163 0 2.241845 0 0 -0.685194 0 2.232771 0 0 -0.379934 -0.637194 0 2.247382 0 +O O89 1 0.00423894 0.06077560 0.40639137 1 0 -0.721237 0 1.993389 0 0 -0.657116 0 2.242053 0 0 -0.685147 0 2.232978 0 0 -0.379925 -0.637155 0 2.247598 0 +O O90 1 0.90985256 0.33589538 0.59233070 1 0 -0.63653 0 1.906365 0 0 -0.589427 0 2.11828 0 0 -0.613734 0 2.108191 0 0 -0.326252 -0.572335 0 2.124574 0 +O O91 1 0.40985757 0.66410384 0.40766967 1 0 -0.636527 0 1.906315 0 0 -0.589429 0 2.118235 0 0 -0.613737 0 2.108148 0 0 -0.326248 -0.572339 0 2.124531 0 +O O92 1 0.70174330 0.17466127 0.57595096 1 0 -0.726686 0 1.98633 0 0 -0.660806 0 2.228978 0 0 -0.689026 0 2.221787 0 0 -0.377251 -0.64084 0 2.23322 0 +O O93 1 0.20174614 0.82533934 0.42404988 1 0 -0.726693 0 1.986318 0 0 -0.660813 0 2.228982 0 0 -0.689032 0 2.221789 0 0 -0.377264 -0.640858 0 2.233249 0 +O O94 1 0.83575606 0.66950321 0.54198599 1 0 -0.826319 0 1.77239 0 0 -0.772374 0 1.934214 0 0 -0.790207 0 1.908834 0 0 -0.580969 -0.75966 0 1.952073 0 +O O95 1 0.33574528 0.33050174 0.45801855 1 0 -0.82625 0 1.772598 0 0 -0.772324 0 1.934389 0 0 -0.790159 0 1.909007 0 0 -0.580973 -0.759611 0 1.952246 0 +O O96 1 0.16256881 0.16156507 0.60326636 1 0 -0.926922 0 1.89496 0 0 -0.861581 0 2.09404 0 0 -0.883916 0 2.061689 0 0 -0.653046 -0.845527 0 2.116472 0 +O O97 1 0.66256939 0.83843564 0.39673382 1 0 -0.926923 0 1.895007 0 0 -0.861586 0 2.094068 0 0 -0.883913 0 2.061715 0 0 -0.653067 -0.845532 0 2.116502 0 diff --git a/qmof_database/relaxed_structures/qmof-ffc7372.cif b/qmof_database/relaxed_structures/qmof-ffc7372.cif new file mode 100644 index 0000000000000000000000000000000000000000..608c7c114b76eaadcdd205e68c1991e4fae65e57 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-ffc7372.cif @@ -0,0 +1,145 @@ +# generated using pymatgen +data_HgH18C20(OF4)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.22241354 +_cell_length_b 10.46098469 +_cell_length_c 10.91481742 +_cell_angle_alpha 90.00001156 +_cell_angle_beta 90.00004575 +_cell_angle_gamma 93.18905299 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural HgH18C20(OF4)2 +_chemical_formula_sum 'Hg2 H36 C40 O4 F16' +_cell_volume 1051.38207774 +_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 +Hg Hg0 1 0.00000000 0.00000000 0.00000000 1 0 0.718639 0 1.91375 0 0 0.578856 0 2.354673 0 0 0.612397 0 2.328746 0 0 0.527016 0.55624 0 2.370936 0 +Hg Hg1 1 0.50000073 0.99999980 0.50000038 1 0 0.718647 0 1.913773 0 0 0.578875 0 2.35469 0 0 0.612416 0 2.328764 0 0 0.527021 0.556267 0 2.370938 0 +H H2 1 0.48132138 0.59695497 0.55001309 1 0 0.113649 0 0.957992 0 0 0.13193 0 1.022561 0 0 0.133607 0 1.022255 0 0 0.08919 0.130685 0 1.022948 0 +H H3 1 0.01867825 0.40304389 0.05001279 1 0 0.113652 0 0.957984 0 0 0.131936 0 1.022548 0 0 0.133615 0 1.022244 0 0 0.089187 0.130689 0 1.022939 0 +H H4 1 0.51867886 0.40304466 0.44998667 1 0 0.113677 0 0.957971 0 0 0.131957 0 1.02254 0 0 0.133634 0 1.022235 0 0 0.089202 0.130711 0 1.022927 0 +H H5 1 0.98132193 0.59695478 0.94998696 1 0 0.11367 0 0.957934 0 0 0.131952 0 1.022502 0 0 0.13363 0 1.022196 0 0 0.089199 0.130704 0 1.022893 0 +H H6 1 0.35349188 0.53575153 0.66103826 1 0 0.1161 0 0.947947 0 0 0.136346 0 1.008361 0 0 0.137493 0 1.008908 0 0 0.091132 0.135468 0 1.008083 0 +H H7 1 0.14650792 0.46424832 0.16103898 1 0 0.116109 0 0.947928 0 0 0.136361 0 1.008332 0 0 0.137513 0 1.008881 0 0 0.091136 0.135482 0 1.008055 0 +H H8 1 0.64650836 0.46424810 0.33896058 1 0 0.116136 0 0.947957 0 0 0.136392 0 1.008346 0 0 0.137543 0 1.008894 0 0 0.091148 0.135513 0 1.008068 0 +H H9 1 0.85349232 0.53575131 0.83896169 1 0 0.116145 0 0.947939 0 0 0.136389 0 1.008341 0 0 0.137537 0 1.008888 0 0 0.091153 0.135512 0 1.00806 0 +H H10 1 0.41367424 0.70045653 0.66369065 1 0 0.116279 0 0.941839 0 0 0.136195 0 1.002707 0 0 0.138135 0 1.001857 0 0 0.089298 0.134724 0 1.003406 0 +H H11 1 0.08632557 0.29954331 0.16369038 1 0 0.11628 0 0.941794 0 0 0.136196 0 1.002663 0 0 0.138137 0 1.001813 0 0 0.089295 0.134725 0 1.003361 0 +H H12 1 0.58632600 0.29954310 0.33631002 1 0 0.116293 0 0.941818 0 0 0.136212 0 1.00268 0 0 0.138152 0 1.001832 0 0 0.0893 0.134739 0 1.00338 0 +H H13 1 0.91367473 0.70045727 0.83630937 1 0 0.116282 0 0.941809 0 0 0.136196 0 1.002679 0 0 0.138137 0 1.001827 0 0 0.08929 0.134724 0 1.003379 0 +H H14 1 0.16374359 0.77665751 0.64859275 1 0 0.121392 0 0.949016 0 0 0.138851 0 1.012253 0 0 0.140863 0 1.011533 0 0 0.086515 0.13726 0 1.013027 0 +H H15 1 0.33625729 0.22334233 0.14859355 1 0 0.121421 0 0.948994 0 0 0.138876 0 1.012233 0 0 0.140888 0 1.011514 0 0 0.086529 0.137285 0 1.013007 0 +H H16 1 0.83625665 0.22334212 0.35140701 1 0 0.121426 0 0.949004 0 0 0.138883 0 1.012237 0 0 0.140896 0 1.011517 0 0 0.086526 0.137292 0 1.013011 0 +H H17 1 0.66374410 0.77665825 0.85140712 1 0 0.121403 0 0.949003 0 0 0.138859 0 1.012243 0 0 0.140872 0 1.011523 0 0 0.086521 0.137269 0 1.013016 0 +H H18 1 0.08963314 0.61574815 0.65154649 1 0 0.11806 0 0.940307 0 0 0.142995 0 0.993722 0 0 0.143949 0 0.99482 0 0 0.09284 0.142176 0 0.993079 0 +H H19 1 0.41036557 0.38425169 0.15154646 1 0 0.118022 0 0.94035 0 0 0.142972 0 0.993745 0 0 0.143925 0 0.994844 0 0 0.09283 0.142152 0 0.993104 0 +H H20 1 0.91036601 0.38425148 0.34845326 1 0 0.118046 0 0.940355 0 0 0.142995 0 0.993738 0 0 0.143947 0 0.994837 0 0 0.092843 0.142176 0 0.993095 0 +H H21 1 0.58963359 0.61574793 0.84845330 1 0 0.118027 0 0.940359 0 0 0.142982 0 0.993742 0 0 0.143934 0 0.994841 0 0 0.092847 0.142162 0 0.9931 0 +H H22 1 0.04203900 0.71955423 0.53141713 1 0 0.116258 0 0.948587 0 0 0.132099 0 1.016226 0 0 0.134313 0 1.014941 0 0 0.084801 0.130396 0 1.017416 0 +H H23 1 0.45796068 0.28044558 0.03141711 1 0 0.116211 0 0.94857 0 0 0.132049 0 1.016225 0 0 0.134263 0 1.014938 0 0 0.084775 0.130345 0 1.017416 0 +H H24 1 0.95796124 0.28044540 0.46858263 1 0 0.116269 0 0.948582 0 0 0.132107 0 1.016221 0 0 0.134322 0 1.014935 0 0 0.084798 0.130405 0 1.01741 0 +H H25 1 0.54203956 0.71955405 0.96858265 1 0 0.116205 0 0.948542 0 0 0.132044 0 1.016204 0 0 0.134258 0 1.014918 0 0 0.084767 0.13034 0 1.017394 0 +H H26 1 0.12877374 0.56237564 0.37219414 1 0 0.107195 0 0.959001 0 0 0.124026 0 1.027354 0 0 0.125351 0 1.027789 0 0 0.084144 0.122991 0 1.027192 0 +H H27 1 0.37122627 0.43762426 0.87219433 1 0 0.1072 0 0.958999 0 0 0.124032 0 1.027353 0 0 0.125358 0 1.027786 0 0 0.084144 0.122996 0 1.027192 0 +H H28 1 0.87122548 0.43762494 0.62780562 1 0 0.107183 0 0.959039 0 0 0.124034 0 1.027352 0 0 0.125359 0 1.027787 0 0 0.084148 0.122998 0 1.02719 0 +H H29 1 0.62877398 0.56237537 0.12780543 1 0 0.107198 0 0.959015 0 0 0.124039 0 1.027353 0 0 0.125365 0 1.027787 0 0 0.084147 0.123002 0 1.027193 0 +H H30 1 0.17251438 0.45540807 0.49087959 1 0 0.122791 0 0.959644 0 0 0.139527 0 1.025299 0 0 0.141538 0 1.024797 0 0 0.089491 0.138112 0 1.025465 0 +H H31 1 0.32748465 0.54459186 0.99087885 1 0 0.122781 0 0.95965 0 0 0.139532 0 1.025291 0 0 0.141542 0 1.024791 0 0 0.089493 0.138116 0 1.025461 0 +H H32 1 0.82748477 0.54459156 0.50912016 1 0 0.122795 0 0.959642 0 0 0.13953 0 1.025292 0 0 0.14154 0 1.024792 0 0 0.089496 0.138115 0 1.025457 0 +H H33 1 0.67251457 0.45540872 0.00911998 1 0 0.122799 0 0.959646 0 0 0.139538 0 1.025296 0 0 0.141546 0 1.024796 0 0 0.089496 0.138121 0 1.025464 0 +H H34 1 0.30747655 0.50558120 0.38207709 1 0 0.11617 0 0.953974 0 0 0.135451 0 1.015545 0 0 0.137433 0 1.014823 0 0 0.087878 0.133932 0 1.016146 0 +H H35 1 0.19252347 0.49441870 0.88207717 1 0 0.116158 0 0.953935 0 0 0.135439 0 1.015514 0 0 0.137418 0 1.014793 0 0 0.087867 0.13392 0 1.016117 0 +H H36 1 0.69252370 0.49441842 0.61792358 1 0 0.116121 0 0.953944 0 0 0.135396 0 1.015531 0 0 0.137378 0 1.014808 0 0 0.087857 0.133877 0 1.016132 0 +H H37 1 0.80747677 0.50558093 0.11792350 1 0 0.116176 0 0.953966 0 0 0.135457 0 1.015538 0 0 0.137437 0 1.014818 0 0 0.087882 0.133938 0 1.016139 0 +C C38 1 0.16060350 0.90757811 0.36337590 1 0 0.107923 0 3.794504 0 0 0.075751 0 4.098044 0 0 0.081753 0 4.106775 0 0 0.071996 0.071327 0 4.092407 0 +C C39 1 0.33939541 0.09242178 0.86337691 1 0 0.10787 0 3.794548 0 0 0.075694 0 4.098082 0 0 0.081699 0 4.106808 0 0 0.071965 0.071271 0 4.092444 0 +C C40 1 0.83939674 0.09242152 0.63662386 1 0 0.107975 0 3.794478 0 0 0.075806 0 4.098027 0 0 0.081808 0 4.106756 0 0 0.072022 0.071382 0 4.092389 0 +C C41 1 0.66060380 0.90757880 0.13662376 1 0 0.107997 0 3.794349 0 0 0.075821 0 4.0979 0 0 0.081826 0 4.106628 0 0 0.072045 0.071398 0 4.092261 0 +C C42 1 0.24859786 0.80332405 0.34777327 1 0 0.100535 0 3.887499 0 0 0.072351 0 4.171403 0 0 0.078436 0 4.188738 0 0 0.058757 0.068015 0 4.160441 0 +C C43 1 0.25140104 0.19667584 0.84777242 1 0 0.100403 0 3.887626 0 0 0.07223 0 4.171522 0 0 0.078326 0 4.188857 0 0 0.058697 0.067896 0 4.16056 0 +C C44 1 0.75140238 0.19667558 0.65222740 1 0 0.100456 0 3.887487 0 0 0.072235 0 4.171412 0 0 0.078333 0 4.188746 0 0 0.058711 0.067902 0 4.16045 0 +C C45 1 0.74859812 0.80332378 0.15222734 1 0 0.100464 0 3.887389 0 0 0.072262 0 4.171301 0 0 0.078353 0 4.18864 0 0 0.058718 0.067927 0 4.160339 0 +C C46 1 0.11146731 0.91928746 0.14458248 1 0 -0.394298 0 3.78837 0 0 -0.38618 0 4.125337 0 0 -0.401606 0 4.148808 0 0 -0.16483 -0.375393 0 4.109394 0 +C C47 1 0.38853248 0.08071238 0.64458261 1 0 -0.394345 0 3.788317 0 0 -0.386244 0 4.125308 0 0 -0.401666 0 4.148771 0 0 -0.164863 -0.375457 0 4.109367 0 +C C48 1 0.88853402 0.08071217 0.85541727 1 0 -0.39432 0 3.788269 0 0 -0.386196 0 4.125233 0 0 -0.401623 0 4.148706 0 0 -0.164857 -0.375409 0 4.109292 0 +C C49 1 0.61146674 0.91928821 0.35541714 1 0 -0.394353 0 3.788345 0 0 -0.386245 0 4.125344 0 0 -0.401671 0 4.148809 0 0 -0.164865 -0.375459 0 4.109402 0 +C C50 1 0.26898754 0.76096639 0.22702732 1 0 0.112745 0 3.764875 0 0 0.078721 0 4.071484 0 0 0.084087 0 4.081325 0 0 0.075651 0.074589 0 4.065775 0 +C C51 1 0.23101220 0.23903155 0.72702830 1 0 0.112888 0 3.764854 0 0 0.078834 0 4.071479 0 0 0.0842 0 4.081318 0 0 0.07569 0.074702 0 4.065771 0 +C C52 1 0.73101372 0.23903228 0.77297151 1 0 0.112791 0 3.764951 0 0 0.078802 0 4.071524 0 0 0.084167 0 4.081365 0 0 0.075696 0.07467 0 4.065815 0 +C C53 1 0.76898683 0.76096616 0.27297238 1 0 0.112784 0 3.764953 0 0 0.078771 0 4.071547 0 0 0.084139 0 4.081386 0 0 0.075689 0.074641 0 4.065836 0 +C C54 1 0.20040431 0.81769004 0.12895237 1 0 0.236304 0 3.855365 0 0 0.198861 0 4.163216 0 0 0.210657 0 4.173639 0 0 0.070456 0.190691 0 4.156479 0 +C C55 1 0.29959546 0.18230979 0.62895246 1 0 0.236295 0 3.855312 0 0 0.198864 0 4.163163 0 0 0.210661 0 4.173584 0 0 0.070479 0.190696 0 4.156423 0 +C C56 1 0.79959599 0.18231054 0.87104738 1 0 0.236343 0 3.855272 0 0 0.198888 0 4.163117 0 0 0.210681 0 4.173544 0 0 0.070468 0.190718 0 4.156382 0 +C C57 1 0.70040478 0.81768984 0.37104729 1 0 0.236281 0 3.855326 0 0 0.198837 0 4.163175 0 0 0.210634 0 4.173596 0 0 0.070435 0.190669 0 4.156435 0 +C C58 1 0.09506781 0.96330245 0.26325510 1 0 0.221287 0 3.880799 0 0 0.188995 0 4.180487 0 0 0.199312 0 4.193598 0 0 0.066052 0.181275 0 4.172795 0 +C C59 1 0.40492998 0.03669838 0.76325523 1 0 0.221359 0 3.880678 0 0 0.189081 0 4.180345 0 0 0.199397 0 4.193457 0 0 0.066085 0.18136 0 4.172655 0 +C C60 1 0.90493237 0.03669622 0.73674465 1 0 0.221248 0 3.880842 0 0 0.188949 0 4.180543 0 0 0.199265 0 4.193655 0 0 0.066024 0.181229 0 4.172852 0 +C C61 1 0.59506821 0.96330317 0.23674544 1 0 0.221304 0 3.880806 0 0 0.18901 0 4.180494 0 0 0.199329 0 4.193606 0 0 0.066056 0.18129 0 4.172804 0 +C C62 1 0.25988727 0.64857492 0.51901204 1 0 0.431571 0 3.513387 0 0 0.443269 0 3.763596 0 0 0.452003 0 3.775956 0 0 0.074333 0.437264 0 3.754857 0 +C C63 1 0.24011239 0.35142488 0.01901097 1 0 0.431529 0 3.513497 0 0 0.443271 0 3.76362 0 0 0.452014 0 3.775978 0 0 0.074341 0.437268 0 3.754881 0 +C C64 1 0.74011188 0.35142470 0.48098772 1 0 0.4316 0 3.513366 0 0 0.443261 0 3.763628 0 0 0.452002 0 3.775987 0 0 0.074325 0.437257 0 3.754887 0 +C C65 1 0.75988785 0.64857475 0.98098787 1 0 0.431574 0 3.513377 0 0 0.443252 0 3.763617 0 0 0.451993 0 3.775975 0 0 0.07432 0.437249 0 3.754876 0 +C C66 1 0.38503199 0.61872457 0.60344867 1 0 -0.374376 0 3.639267 0 0 -0.455661 0 3.877766 0 0 -0.459211 0 3.886203 0 0 -0.245172 -0.452876 0 3.871923 0 +C C67 1 0.11496885 0.38127525 0.10344844 1 0 -0.374384 0 3.639229 0 0 -0.455701 0 3.877729 0 0 -0.459252 0 3.886147 0 0 -0.245176 -0.452917 0 3.871889 0 +C C68 1 0.61496832 0.38127601 0.39655108 1 0 -0.374469 0 3.63928 0 0 -0.455768 0 3.877792 0 0 -0.459318 0 3.886214 0 0 -0.245202 -0.452981 0 3.871947 0 +C C69 1 0.88503139 0.61872438 0.89655132 1 0 -0.374455 0 3.639217 0 0 -0.455742 0 3.87773 0 0 -0.45929 0 3.886154 0 0 -0.245193 -0.452957 0 3.871886 0 +C C70 1 0.13131030 0.69374114 0.59152718 1 0 -0.393074 0 3.652261 0 0 -0.475487 0 3.890476 0 0 -0.479528 0 3.899501 0 0 -0.252055 -0.472269 0 3.884257 0 +C C71 1 0.36868944 0.30625868 0.09152711 1 0 -0.393015 0 3.652246 0 0 -0.475448 0 3.890435 0 0 -0.479486 0 3.899458 0 0 -0.252047 -0.472231 0 3.884218 0 +C C72 1 0.86868995 0.30625849 0.40847257 1 0 -0.393127 0 3.65231 0 0 -0.475537 0 3.890514 0 0 -0.479571 0 3.89953 0 0 -0.252068 -0.47232 0 3.884296 0 +C C73 1 0.63131086 0.69374190 0.90847265 1 0 -0.392996 0 3.652207 0 0 -0.47542 0 3.890422 0 0 -0.479456 0 3.899441 0 0 -0.252033 -0.472202 0 3.884203 0 +C C74 1 0.21508960 0.53655175 0.43553558 1 0 -0.396186 0 3.655483 0 0 -0.478508 0 3.895566 0 0 -0.483032 0 3.90477 0 0 -0.252762 -0.474887 0 3.888708 0 +C C75 1 0.28491041 0.46344720 0.93553572 1 0 -0.39618 0 3.655487 0 0 -0.478529 0 3.895546 0 0 -0.483054 0 3.904751 0 0 -0.252763 -0.474901 0 3.888674 0 +C C76 1 0.78491064 0.46344787 0.56446417 1 0 -0.396135 0 3.655432 0 0 -0.478452 0 3.895519 0 0 -0.482979 0 3.904725 0 0 -0.252743 -0.474836 0 3.888676 0 +C C77 1 0.71508983 0.53655243 0.06446404 1 0 -0.396198 0 3.655497 0 0 -0.478526 0 3.895575 0 0 -0.483051 0 3.90478 0 0 -0.252762 -0.474904 0 3.88872 0 +O O78 1 0.32524491 0.75656727 0.44306027 1 0 -0.362583 0 2.275519 0 0 -0.292848 0 2.516689 0 0 -0.30968 0 2.518021 0 0 -0.196706 -0.281195 0 2.515682 0 +O O79 1 0.17475517 0.24343265 0.94306029 1 0 -0.362522 0 2.275528 0 0 -0.292774 0 2.516661 0 0 -0.309633 0 2.51801 0 0 -0.196691 -0.281122 0 2.515654 0 +O O80 1 0.67475539 0.24343332 0.55694040 1 0 -0.362547 0 2.275484 0 0 -0.292774 0 2.516654 0 0 -0.309633 0 2.518001 0 0 -0.196691 -0.281123 0 2.515649 0 +O O81 1 0.82524507 0.75656698 0.05694038 1 0 -0.362562 0 2.275489 0 0 -0.292796 0 2.516651 0 0 -0.30965 0 2.517999 0 0 -0.196698 -0.281145 0 2.515647 0 +F F82 1 0.01209382 0.06513020 0.28431443 1 0 -0.184821 0 1.23281 0 0 -0.130153 0 1.397139 0 0 -0.139348 0 1.387841 0 0 -0.097252 -0.123549 0 1.403981 0 +F F83 1 0.48790495 0.93486872 0.78431479 1 0 -0.18486 0 1.232714 0 0 -0.130193 0 1.397038 0 0 -0.139389 0 1.387742 0 0 -0.097272 -0.123591 0 1.403882 0 +F F84 1 0.98790859 0.93486943 0.71568441 1 0 -0.184801 0 1.232737 0 0 -0.130126 0 1.397058 0 0 -0.13932 0 1.38776 0 0 -0.097227 -0.123523 0 1.403901 0 +F F85 1 0.51209421 0.06513091 0.21568496 1 0 -0.184805 0 1.232761 0 0 -0.130131 0 1.397084 0 0 -0.139328 0 1.387789 0 0 -0.09723 -0.123529 0 1.403928 0 +F F86 1 0.22381025 0.77105198 0.01422851 1 0 -0.185779 0 1.205081 0 0 -0.130011 0 1.363489 0 0 -0.139346 0 1.353955 0 0 -0.098182 -0.123666 0 1.370431 0 +F F87 1 0.27619044 0.22894687 0.51422860 1 0 -0.185741 0 1.20509 0 0 -0.129986 0 1.363506 0 0 -0.139325 0 1.353974 0 0 -0.098172 -0.123647 0 1.370454 0 +F F88 1 0.77619108 0.22894765 0.98577124 1 0 -0.185772 0 1.20506 0 0 -0.130006 0 1.363472 0 0 -0.13934 0 1.353939 0 0 -0.09818 -0.123662 0 1.370417 0 +F F89 1 0.72380980 0.77105276 0.48577116 1 0 -0.185749 0 1.205078 0 0 -0.129993 0 1.363496 0 0 -0.139331 0 1.353964 0 0 -0.098175 -0.123654 0 1.370444 0 +F F90 1 0.35956109 0.66506913 0.20554737 1 0 -0.169297 0 1.24446 0 0 -0.110632 0 1.406032 0 0 -0.119381 0 1.39827 0 0 -0.084413 -0.104091 0 1.411594 0 +F F91 1 0.14043869 0.33492977 0.70554738 1 0 -0.169326 0 1.244421 0 0 -0.110651 0 1.405997 0 0 -0.1194 0 1.398235 0 0 -0.084404 -0.10411 0 1.411559 0 +F F92 1 0.64044029 0.33493146 0.79445147 1 0 -0.169327 0 1.24446 0 0 -0.110674 0 1.406021 0 0 -0.119424 0 1.39826 0 0 -0.084425 -0.104133 0 1.411584 0 +F F93 1 0.85956041 0.66506890 0.29445237 1 0 -0.169324 0 1.2445 0 0 -0.110654 0 1.406064 0 0 -0.119403 0 1.398301 0 0 -0.084429 -0.104112 0 1.411625 0 +F F94 1 0.14241429 0.95616716 0.47686657 1 0 -0.15717 0 1.311128 0 0 -0.105319 0 1.489035 0 0 -0.113995 0 1.479786 0 0 -0.084668 -0.099099 0 1.495199 0 +F F95 1 0.35758684 0.04383181 0.97686667 1 0 -0.157132 0 1.311166 0 0 -0.105294 0 1.489079 0 0 -0.113971 0 1.479831 0 0 -0.084646 -0.099073 0 1.495244 0 +F F96 1 0.85758596 0.04383247 0.52313319 1 0 -0.157179 0 1.311109 0 0 -0.105329 0 1.489015 0 0 -0.114006 0 1.479767 0 0 -0.084679 -0.099109 0 1.49518 0 +F F97 1 0.64241557 0.95616782 0.02313308 1 0 -0.157183 0 1.311114 0 0 -0.105334 0 1.489024 0 0 -0.114012 0 1.479776 0 0 -0.084686 -0.099114 0 1.495189 0 diff --git a/qmof_database/relaxed_structures/qmof-ffe2d1c.cif b/qmof_database/relaxed_structures/qmof-ffe2d1c.cif new file mode 100644 index 0000000000000000000000000000000000000000..e3d3c96dee71c0c9834f243d6e7edf4baa608fa4 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-ffe2d1c.cif @@ -0,0 +1,199 @@ +# generated using pymatgen +data_Cd3H24C40(NO7)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 12.27560849 +_cell_length_b 12.27558693 +_cell_length_c 14.55247280 +_cell_angle_alpha 99.14309469 +_cell_angle_beta 99.14526563 +_cell_angle_gamma 107.98727161 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cd3H24C40(NO7)2 +_chemical_formula_sum 'Cd6 H48 C80 N4 O28' +_cell_volume 2008.08209704 +_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 +Cd Cd0 1 0.01337738 0.45252232 0.37563710 1 1.312688 0 0.787794 0.96189 0 2.162072 0 +Cd Cd1 1 0.54747355 0.98662272 0.12436093 1 1.312713 0 0.787807 0.961946 0 2.161943 0 +Cd Cd2 1 0.98660932 0.54748110 0.62435953 1 1.312669 0 0.787757 0.961823 0 2.162147 0 +Cd Cd3 1 0.45252269 0.01337479 0.87563964 1 1.312726 0 0.787789 0.961962 0 2.162021 0 +Cd Cd4 1 0.85526034 0.14474372 0.24999557 1 1.403261 0 0.809142 1.135876 0 2.116359 0 +Cd Cd5 1 0.14474212 0.85526002 0.75000259 1 1.403273 0 0.809115 1.135825 0 2.116444 0 +H H6 1 0.69850558 0.39345539 0.56764015 1 0.098145 0 0.104927 0.113487 0 0.997922 0 +H H7 1 0.60654571 0.30149736 0.93235981 1 0.098215 0 0.104902 0.113482 0 0.997846 0 +H H8 1 0.30149326 0.60654297 0.43236502 1 0.09812 0 0.104924 0.113484 0 0.997906 0 +H H9 1 0.39344879 0.69848727 0.06762363 1 0.097867 0 0.104896 0.113459 0 0.998027 0 +H H10 1 0.56910638 0.27693440 0.66019677 1 0.093031 0 0.099799 0.107054 0 1.015244 0 +H H11 1 0.72307354 0.43090983 0.83981675 1 0.093435 0 0.099789 0.107015 0 1.015342 0 +H H12 1 0.43089156 0.72306036 0.33980709 1 0.093116 0 0.099776 0.107019 0 1.015304 0 +H H13 1 0.27692975 0.56908841 0.16018077 1 0.093425 0 0.099777 0.106989 0 1.015359 0 +H H14 1 0.54415751 0.06608533 0.64652648 1 0.079625 0 0.097968 0.096184 0 1.022684 0 +H H15 1 0.93391671 0.45584083 0.85348121 1 0.079757 0 0.097939 0.0961 0 1.022894 0 +H H16 1 0.45583514 0.93390190 0.35347149 1 0.079557 0 0.09794 0.096138 0 1.022882 0 +H H17 1 0.06608744 0.54416097 0.14652173 1 0.079697 0 0.097955 0.096135 0 1.02282 0 +H H18 1 0.65131279 0.97322270 0.54755487 1 0.070421 0 0.097303 0.106512 0 1.054042 0 +H H19 1 0.02677777 0.34867019 0.95243987 1 0.070578 0 0.097337 0.106552 0 1.054039 0 +H H20 1 0.34869053 0.02677721 0.45244082 1 0.070414 0 0.09733 0.106512 0 1.05393 0 +H H21 1 0.97322373 0.65132661 0.04755996 1 0.070675 0 0.097311 0.106511 0 1.054022 0 +H H22 1 0.64075094 0.70021688 0.29625385 1 0.100182 0 0.106146 0.109775 0 0.999007 0 +H H23 1 0.29979410 0.35924780 0.20374523 1 0.099833 0 0.106152 0.109842 0 0.998852 0 +H H24 1 0.35924715 0.29979032 0.70374763 1 0.099789 0 0.106157 0.109822 0 0.998906 0 +H H25 1 0.70020827 0.64075011 0.79625624 1 0.099883 0 0.106141 0.109727 0 0.998855 0 +H H26 1 0.76624740 0.64213738 0.42071707 1 0.091273 0 0.106416 0.119777 0 0.995462 0 +H H27 1 0.35786479 0.23374481 0.07928487 1 0.091098 0 0.106426 0.119811 0 0.995518 0 +H H28 1 0.23375503 0.35786141 0.57927903 1 0.091273 0 0.106391 0.119742 0 0.995493 0 +H H29 1 0.64213129 0.76624188 0.92072107 1 0.091165 0 0.106405 0.119806 0 0.995452 0 +H H30 1 0.92025250 0.00319133 0.57089096 1 0.098625 0 0.110243 0.130379 0 1.001954 0 +H H31 1 0.99680941 0.07974608 0.92911599 1 0.098712 0 0.11023 0.13028 0 1.001982 0 +H H32 1 0.07975078 0.99681101 0.42911193 1 0.098691 0 0.110252 0.130336 0 1.001978 0 +H H33 1 0.00318848 0.92024863 0.07089336 1 0.098666 0 0.110275 0.130382 0 1.001987 0 +H H34 1 0.05296083 0.72685208 0.36933565 1 0.103998 0 0.115505 0.084955 0 1.011615 0 +H H35 1 0.27313403 0.94702658 0.13066656 1 0.103811 0 0.115544 0.085049 0 1.011715 0 +H H36 1 0.94703377 0.27314742 0.63065329 1 0.103805 0 0.115477 0.084881 0 1.011807 0 +H H37 1 0.72686475 0.05297007 0.86934455 1 0.103767 0 0.115505 0.085013 0 1.011719 0 +H H38 1 0.96562106 0.84258539 0.27031420 1 0.092671 0 0.113436 0.122944 0 0.9892 0 +H H39 1 0.15740888 0.03436839 0.22969312 1 0.092574 0 0.113437 0.122947 0 0.989217 0 +H H40 1 0.03437266 0.15741464 0.72967606 1 0.092703 0 0.113455 0.122951 0 0.989162 0 +H H41 1 0.84260137 0.96563951 0.77032318 1 0.092437 0 0.113477 0.122885 0 0.989152 0 +H H42 1 0.79402716 0.73322708 0.13411803 1 0.105589 0 0.108024 0.104987 0 1.013504 0 +H H43 1 0.26677167 0.20597130 0.36588192 1 0.105609 0 0.107993 0.104984 0 1.013411 0 +H H44 1 0.20596566 0.26677181 0.86587402 1 0.10577 0 0.108002 0.104968 0 1.013465 0 +H H45 1 0.73324754 0.79404545 0.63412240 1 0.105679 0 0.107996 0.104822 0 1.013445 0 +H H46 1 0.71790128 0.51232398 0.09897453 1 0.099023 0 0.110283 0.114934 0 0.993661 0 +H H47 1 0.48767712 0.28209427 0.40101870 1 0.099286 0 0.110275 0.11492 0 0.993647 0 +H H48 1 0.28208714 0.48767425 0.90101956 1 0.099104 0 0.110248 0.114903 0 0.993633 0 +H H49 1 0.51234207 0.71791672 0.59898071 1 0.099443 0 0.110304 0.114966 0 0.99361 0 +H H50 1 0.81450460 0.41015940 0.20441690 1 0.101881 0 0.116544 0.098853 0 1.020917 0 +H H51 1 0.58983709 0.18548803 0.29557570 1 0.101942 0 0.11659 0.098942 0 1.021012 0 +H H52 1 0.18548559 0.58983861 0.79557466 1 0.101858 0 0.116572 0.098941 0 1.020963 0 +H H53 1 0.41017227 0.81450562 0.70442340 1 0.101631 0 0.116549 0.098875 0 1.021153 0 +C C54 1 0.81437688 0.31906767 0.44445798 1 1.572838 0 0.213716 0.619325 0 4.163602 0 +C C55 1 0.68092952 0.18561726 0.05553912 1 1.573152 0 0.213689 0.619249 0 4.163699 0 +C C56 1 0.18562206 0.68093898 0.55554560 1 1.572814 0 0.213735 0.619295 0 4.163753 0 +C C57 1 0.31906584 0.81437750 0.94445820 1 1.572854 0 0.213784 0.619304 0 4.163481 0 +C C58 1 0.74459072 0.24860482 0.50324359 1 -0.029844 0 -0.033769 -0.165827 0 3.988353 0 +C C59 1 0.75138463 0.25539562 0.99674863 1 -0.029967 0 -0.033679 -0.165597 0 3.988199 0 +C C60 1 0.25540463 0.75138993 0.49675442 1 -0.029717 0 -0.03372 -0.165753 0 3.988236 0 +C C61 1 0.24860371 0.74459105 0.00323974 1 -0.03009 0 -0.033666 -0.165484 0 3.987943 0 +C C62 1 0.68608571 0.30064364 0.56245453 1 -0.071749 0 -0.086272 -0.08504 0 3.996599 0 +C C63 1 0.69935652 0.31391334 0.93754054 1 -0.071806 0 -0.086335 -0.085323 0 3.996585 0 +C C64 1 0.31391581 0.69935647 0.43754644 1 -0.071385 0 -0.086326 -0.085147 0 3.996562 0 +C C65 1 0.30064149 0.68607411 0.06244514 1 -0.071406 0 -0.086352 -0.085297 0 3.99662 0 +C C66 1 0.61407818 0.23613919 0.61416442 1 -0.002162 0 -0.103694 -0.110639 0 4.02018 0 +C C67 1 0.76386665 0.38592714 0.88584111 1 -0.002657 0 -0.103706 -0.11047 0 4.020286 0 +C C68 1 0.38592072 0.76386005 0.38583469 1 -0.002323 0 -0.103621 -0.110484 0 4.020177 0 +C C69 1 0.23613576 0.61406998 0.11415545 1 -0.002537 0 -0.103643 -0.110448 0 4.02029 0 +C C70 1 0.60062613 0.11781309 0.60703623 1 -0.078702 0 -0.087362 -0.037164 0 4.00485 0 +C C71 1 0.88218824 0.39936247 0.89296391 1 -0.08272 0 -0.087341 -0.037134 0 4.005225 0 +C C72 1 0.39936576 0.88218381 0.39296022 1 -0.082781 0 -0.087357 -0.037206 0 4.005079 0 +C C73 1 0.11781585 0.60062698 0.10703044 1 -0.078531 0 -0.087355 -0.037094 0 4.00521 0 +C C74 1 0.66066962 0.06491569 0.55114537 1 -0.000954 0 -0.112837 -0.224188 0 4.02077 0 +C C75 1 0.93508593 0.33931966 0.94885464 1 0.002459 0 -0.112763 -0.224165 0 4.020646 0 +C C76 1 0.33932839 0.93508241 0.44885415 1 0.003294 0 -0.112824 -0.224171 0 4.020634 0 +C C77 1 0.06491554 0.66067383 0.05114404 1 -0.001559 0 -0.112801 -0.224194 0 4.020774 0 +C C78 1 0.73394958 0.13026133 0.50045108 1 0.453282 0 0.090615 0.250329 0 4.008892 0 +C C79 1 0.86972725 0.26603363 0.99954367 1 0.45381 0 0.090633 0.250372 0 4.008679 0 +C C80 1 0.26604839 0.86973346 0.49954935 1 0.452615 0 0.090586 0.250385 0 4.008799 0 +C C81 1 0.13026457 0.73395910 0.00045495 1 0.453617 0 0.090606 0.25021 0 4.008836 0 +C C82 1 0.79005678 0.96796856 0.44153187 1 0.427663 0 0.090947 0.242972 0 3.994278 0 +C C83 1 0.03203245 0.20993730 0.05846812 1 0.42765 0 0.090907 0.24294 0 3.994433 0 +C C84 1 0.20994305 0.03203758 0.55846969 1 0.427712 0 0.090908 0.243017 0 3.99446 0 +C C85 1 0.96796908 0.79006445 0.94153445 1 0.427874 0 0.090904 0.242917 0 3.994257 0 +C C86 1 0.71193931 0.88309684 0.36225098 1 -0.043338 0 -0.017549 -0.122291 0 3.928784 0 +C C87 1 0.11690519 0.28805993 0.13775341 1 -0.04314 0 -0.017519 -0.12218 0 3.928728 0 +C C88 1 0.28806048 0.11690516 0.63775001 1 -0.043134 0 -0.017481 -0.122268 0 3.928815 0 +C C89 1 0.88309985 0.71194464 0.86225141 1 -0.043001 0 -0.017499 -0.122172 0 3.928973 0 +C C90 1 0.64348267 0.91190765 0.28075342 1 1.553273 0 0.199774 0.584693 0 4.195154 0 +C C91 1 0.08810065 0.35651907 0.21924857 1 1.55343 0 0.19993 0.584762 0 4.195072 0 +C C92 1 0.35652421 0.08810249 0.71924967 1 1.553498 0 0.199785 0.584714 0 4.195041 0 +C C93 1 0.91190271 0.64348990 0.78075318 1 1.553276 0 0.199802 0.584559 0 4.195571 0 +C C94 1 0.70215492 0.76521844 0.35743958 1 -0.00581 0 -0.082596 -0.082014 0 4.000801 0 +C C95 1 0.23478565 0.29783996 0.14256070 1 -0.005236 0 -0.082648 -0.082177 0 4.000829 0 +C C96 1 0.29784314 0.23478709 0.64256440 1 -0.005561 0 -0.082613 -0.082021 0 4.000586 0 +C C97 1 0.76521761 0.70215989 0.85744253 1 -0.005558 0 -0.082583 -0.08193 0 4.00062 0 +C C98 1 0.77112952 0.73310726 0.42591216 1 -0.002395 0 -0.089052 -0.113978 0 3.991474 0 +C C99 1 0.26689952 0.22886813 0.07409736 1 -0.002485 0 -0.08896 -0.113878 0 3.991471 0 +C C100 1 0.22887467 0.26689458 0.57408667 1 -0.002441 0 -0.089052 -0.113962 0 3.991442 0 +C C101 1 0.73309920 0.77112108 0.92591134 1 -0.00233 0 -0.089012 -0.114004 0 3.991422 0 +C C102 1 0.85184378 0.81922899 0.50223437 1 -0.056624 0 -0.013326 -0.010522 0 3.973883 0 +C C103 1 0.18077457 0.14815717 0.99776958 1 -0.056623 0 -0.013404 -0.010682 0 3.973852 0 +C C104 1 0.14815773 0.18076946 0.49776637 1 -0.056579 0 -0.013311 -0.010617 0 3.974089 0 +C C105 1 0.81922600 0.85183929 0.00223626 1 -0.056442 0 -0.013321 -0.010618 0 3.973904 0 +C C106 1 0.93094803 0.78529616 0.57407237 1 1.602103 0 0.205675 0.580829 0 4.219286 0 +C C107 1 0.21470066 0.06904591 0.92593010 1 1.602136 0 0.205681 0.580838 0 4.219085 0 +C C108 1 0.06904993 0.21470026 0.42593173 1 1.602042 0 0.2057 0.580845 0 4.219209 0 +C C109 1 0.78529906 0.93095110 0.07407294 1 1.602145 0 0.205678 0.5808 0 4.219032 0 +C C110 1 0.85923954 0.93648558 0.51056363 1 0.005223 0 -0.090111 -0.207856 0 3.960575 0 +C C111 1 0.06352008 0.14076326 0.98943980 1 0.005031 0 -0.0901 -0.20768 0 3.960602 0 +C C112 1 0.14076554 0.06351820 0.48943627 1 0.005125 0 -0.090128 -0.207775 0 3.960629 0 +C C113 1 0.93648057 0.85923902 0.01056341 1 0.004724 0 -0.090161 -0.207836 0 3.960643 0 +C C114 1 0.97857715 0.68335454 0.30875725 1 0.523571 0 0.052357 0.101555 0 3.938186 0 +C C115 1 0.31663388 0.02140947 0.19124336 1 0.523947 0 0.052411 0.101591 0 3.93826 0 +C C116 1 0.02141747 0.31664661 0.69123260 1 0.523662 0 0.05244 0.101677 0 3.938244 0 +C C117 1 0.68336663 0.97858446 0.80876693 1 0.523319 0 0.052408 0.101499 0 3.938519 0 +C C118 1 0.93016261 0.74692000 0.25371908 1 -0.036791 0 -0.077376 -0.122555 0 3.957647 0 +C C119 1 0.25307407 0.06982666 0.24628639 1 -0.037588 0 -0.077482 -0.122722 0 3.957739 0 +C C120 1 0.06982673 0.25308103 0.74627278 1 -0.03668 0 -0.077451 -0.122678 0 3.957648 0 +C C121 1 0.74693007 0.93018169 0.75372707 1 -0.036711 0 -0.077454 -0.122467 0 3.957667 0 +C C122 1 0.83428444 0.68582557 0.17785503 1 0.039443 0 -0.060109 -0.016717 0 3.950271 0 +C C123 1 0.31417298 0.16571016 0.32214575 1 0.039599 0 -0.060112 -0.016764 0 3.950421 0 +C C124 1 0.16570574 0.31417325 0.82213870 1 0.039047 0 -0.060039 -0.016719 0 3.950314 0 +C C125 1 0.68583996 0.83429950 0.67786498 1 0.039333 0 -0.060116 -0.016717 0 3.950173 0 +C C126 1 0.79118558 0.56342047 0.15868090 1 -0.127572 0 -0.078841 -0.123294 0 3.958119 0 +C C127 1 0.43657547 0.20880508 0.34131611 1 -0.127928 0 -0.078803 -0.123143 0 3.958219 0 +C C128 1 0.20880369 0.43657639 0.84131381 1 -0.127707 0 -0.078743 -0.123014 0 3.957897 0 +C C129 1 0.56344013 0.79120056 0.65868619 1 -0.127749 0 -0.078801 -0.123127 0 3.957885 0 +C C130 1 0.84438886 0.50586081 0.21680656 1 0.516277 0 0.048587 0.093984 0 3.91731 0 +C C131 1 0.49413361 0.15560478 0.28318829 1 0.516735 0 0.048512 0.093784 0 3.91762 0 +C C132 1 0.15560398 0.49413891 0.78318492 1 0.516814 0 0.048521 0.093715 0 3.917568 0 +C C133 1 0.50586871 0.84438815 0.71681386 1 0.516799 0 0.048571 0.09386 0 3.917589 0 +N N134 1 0.93615973 0.56517272 0.29080676 1 -1.28153 0 -0.328252 -0.253017 0 3.525624 0 +N N135 1 0.43481748 0.06383287 0.20919200 1 -1.281483 0 -0.328213 -0.252976 0 3.525776 0 +N N136 1 0.06383661 0.43482898 0.70918753 1 -1.281771 0 -0.328324 -0.253026 0 3.52589 0 +N N137 1 0.56518482 0.93615840 0.79081061 1 -1.281466 0 -0.328316 -0.253114 0 3.525841 0 +O O138 1 0.87922452 0.42621385 0.48295453 1 -1.175063 0 -0.331939 -0.566165 0 2.377603 0 +O O139 1 0.57377909 0.12077731 0.01703894 1 -1.175215 0 -0.331972 -0.566189 0 2.377534 0 +O O140 1 0.12076746 0.57379380 0.51704479 1 -1.174891 0 -0.33196 -0.566165 0 2.377551 0 +O O141 1 0.42621545 0.87921884 0.98295365 1 -1.175016 0 -0.331998 -0.566212 0 2.377551 0 +O O142 1 0.80664129 0.27696448 0.35754415 1 -1.183829 0 -0.321364 -0.568994 0 2.315497 0 +O O143 1 0.72303442 0.19335058 0.14245067 1 -1.183896 0 -0.321304 -0.568914 0 2.315558 0 +O O144 1 0.19336117 0.72304171 0.64245847 1 -1.183874 0 -0.321383 -0.568971 0 2.315463 0 +O O145 1 0.27696449 0.80664374 0.85754090 1 -1.183799 0 -0.321402 -0.569043 0 2.315499 0 +O O146 1 0.80401092 0.08639500 0.45136026 1 -1.103933 0 -0.151554 -0.219249 0 2.637982 0 +O O147 1 0.91360908 0.19598876 0.04864345 1 -1.10378 0 -0.151615 -0.2194 0 2.638294 0 +O O148 1 0.19600121 0.91361525 0.54864357 1 -1.103714 0 -0.15155 -0.219378 0 2.638131 0 +O O149 1 0.08639510 0.80401717 0.95136144 1 -1.103924 0 -0.151575 -0.21926 0 2.638012 0 +O O150 1 0.67760305 0.01892974 0.26975283 1 -1.154074 0 -0.337551 -0.610906 0 2.438338 0 +O O151 1 0.98107884 0.32240098 0.23024773 1 -1.154124 0 -0.337704 -0.61108 0 2.438395 0 +O O152 1 0.32240026 0.98107835 0.73025499 1 -1.154355 0 -0.337591 -0.610957 0 2.438143 0 +O O153 1 0.01892366 0.67760772 0.76975181 1 -1.154105 0 -0.337564 -0.610874 0 2.43844 0 +O O154 1 0.55637865 0.83276739 0.22432777 1 -1.153946 0 -0.316668 -0.539771 0 2.123085 0 +O O155 1 0.16724603 0.44362276 0.27567132 1 -1.154275 0 -0.316691 -0.539744 0 2.122976 0 +O O156 1 0.44362468 0.16723581 0.77567181 1 -1.154152 0 -0.316661 -0.539754 0 2.123169 0 +O O157 1 0.83275996 0.55638545 0.72433001 1 -1.154229 0 -0.316697 -0.539693 0 2.123174 0 +O O158 1 0.98841964 0.86370653 0.64959726 1 -1.159227 0 -0.331872 -0.574483 0 2.261579 0 +O O159 1 0.13629233 0.01158273 0.85040494 1 -1.159241 0 -0.331845 -0.574446 0 2.261662 0 +O O160 1 0.01158016 0.13629630 0.35040385 1 -1.159214 0 -0.331879 -0.574471 0 2.261567 0 +O O161 1 0.86370208 0.98841001 0.14959953 1 -1.159259 0 -0.331858 -0.574458 0 2.261728 0 +O O162 1 0.93273622 0.68198505 0.55175930 1 -1.174894 0 -0.328466 -0.558548 0 2.310541 0 +O O163 1 0.31801982 0.06725606 0.94824504 1 -1.17498 0 -0.328524 -0.558638 0 2.310021 0 +O O164 1 0.06726352 0.31801198 0.44824101 1 -1.17483 0 -0.328548 -0.558637 0 2.310299 0 +O O165 1 0.68198268 0.93275016 0.05175279 1 -1.174968 0 -0.328568 -0.558638 0 2.309881 0 diff --git a/qmof_database/relaxed_structures/qmof-ffe5987.cif b/qmof_database/relaxed_structures/qmof-ffe5987.cif new file mode 100644 index 0000000000000000000000000000000000000000..b277a83e42a39ed2ad6f2a2f0111240502259280 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-ffe5987.cif @@ -0,0 +1,165 @@ +# generated using pymatgen +data_CuMo2H8C10N2O7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.23318994 +_cell_length_b 11.52452053 +_cell_length_c 16.78117504 +_cell_angle_alpha 89.55434655 +_cell_angle_beta 79.74336607 +_cell_angle_gamma 81.80911860 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuMo2H8C10N2O7 +_chemical_formula_sum 'Cu4 Mo8 H32 C40 N8 O28' +_cell_volume 1362.24494638 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_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_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 0.15511862 0.78632219 0.02852593 1 0.946758 -0.737345 1.908649 -0.512 1.152653 -0.627509 0.950021 -0.808053 2.294546 -0.623 1.030057 -0.886216 2.22617 -0.709 0.752147 0.90462 -0.747163 2.337999 -0.561 +Cu Cu1 1 0.84487631 0.21367920 0.97147575 1 0.946705 -0.737341 1.908626 -0.512 1.152715 -0.627509 0.949983 -0.808051 2.294514 -0.623 1.030025 -0.886215 2.226128 -0.709 0.752124 0.904579 -0.747162 2.337969 -0.561 +Cu Cu2 1 0.68767940 0.28414111 0.47827904 1 0.943678 0.735841 1.899774 0.51 1.148095 0.625847 0.944705 0.806713 2.286259 0.621 1.024542 0.88475 2.218733 0.708 0.752713 0.898959 0.74622 2.329787 0.56 +Cu Cu3 1 0.31231597 0.71585853 0.52171964 1 0.943584 0.735832 1.899878 0.51 1.148197 0.625849 0.944626 0.806709 2.286369 0.621 1.024538 0.884744 2.218749 0.708 0.752726 0.898992 0.746217 2.329718 0.56 +Mo Mo4 1 0.41598550 0.10904034 0.94390926 1 2.228474 0.006389 4.038997 0.007 2.647261 0.00377 2.227932 0.002965 4.593246 0.004 2.332533 0.002648 4.547515 0.004 1.502729 2.151512 0.002876 4.630909 0.004 +Mo Mo5 1 0.58401425 0.89095843 0.05609326 1 2.228437 0.006397 4.03893 0.007 2.647351 0.003773 2.227857 0.002967 4.593192 0.004 2.332464 0.002652 4.547452 0.004 1.502657 2.151435 0.002874 4.630852 0.004 +Mo Mo6 1 0.07710212 0.05091965 0.08439151 1 2.201667 0.018449 4.085627 0.022 2.675741 -0.010759 2.219728 -0.009948 4.615765 -0.011 2.325237 -0.004334 4.581477 -0.005 1.495102 2.140211 -0.016523 4.648992 -0.018 +Mo Mo7 1 0.92289400 0.94908263 0.91561126 1 2.201746 0.018475 4.085528 0.022 2.675755 -0.01075 2.219856 -0.009939 4.615596 -0.011 2.32534 -0.004334 4.581344 -0.005 1.495197 2.140337 -0.016523 4.648828 -0.018 +Mo Mo8 1 0.64618131 0.54209638 0.41628791 1 2.197595 -0.019325 4.089742 -0.023 2.672701 0.009909 2.216222 0.009297 4.617111 0.01 2.321792 0.003642 4.582818 0.004 1.495292 2.136613 0.015896 4.650367 0.017 +Mo Mo9 1 0.35381706 0.45790239 0.58371173 1 2.197637 -0.01931 4.089658 -0.023 2.672758 0.0099 2.21627 0.009288 4.617018 0.01 2.32184 0.003647 4.582723 0.004 1.495319 2.136662 0.0159 4.650267 0.017 +Mo Mo10 1 0.86577972 0.61171064 0.55559540 1 2.227227 -0.006232 4.031988 -0.007 2.655371 -0.003678 2.22803 -0.002879 4.583603 -0.004 2.33244 -0.002624 4.53868 -0.004 1.502189 2.151476 -0.002749 4.621176 -0.004 +Mo Mo11 1 0.13421766 0.38828637 0.44440432 1 2.22724 -0.006241 4.031883 -0.007 2.655398 -0.003684 2.228058 -0.002885 4.583467 -0.004 2.332452 -0.002618 4.538561 -0.004 1.502221 2.151499 -0.002749 4.621038 -0.004 +H H12 1 0.32555232 0.78986737 0.85144950 1 0.098316 -0.001694 0.933767 -0.003 0.13032 -0.002794 0.107063 -0.001289 0.993043 -0.002 0.10837 -0.000902 0.991879 -0.002 0.125162 0.105909 -0.001603 0.994088 -0.003 +H H13 1 0.67444298 0.21013841 0.14855332 1 0.098359 -0.001694 0.933821 -0.003 0.130397 -0.002793 0.107108 -0.001289 0.993078 -0.002 0.108416 -0.000902 0.991914 -0.002 0.125181 0.105953 -0.001603 0.994122 -0.003 +H H14 1 0.47073062 0.63175657 0.74469701 1 0.129678 -0.000504 0.95954 -0.001 0.170955 -0.000897 0.139141 -0.000428 1.017762 -0.001 0.142528 -0.000307 1.01579 0.0 0.111187 0.136629 -0.000516 1.019375 -0.001 +H H15 1 0.52926568 0.36825096 0.25530453 1 0.129727 -0.000505 0.95943 -0.001 0.171027 -0.000897 0.139239 -0.000428 1.017611 -0.001 0.142626 -0.000307 1.01563 0.0 0.111184 0.136727 -0.000517 1.019221 -0.001 +H H16 1 0.46128107 0.42233523 0.78352484 1 0.109052 -0.00034 0.936715 -0.001 0.123232 -1.4e-05 0.122511 -2e-06 0.988926 0.0 0.124641 2.2e-05 0.987465 0.0 0.11435 0.120859 -3.8e-05 0.990189 0.0 +H H17 1 0.53871946 0.57767231 0.21647459 1 0.109051 -0.000341 0.936769 -0.001 0.123181 -1.5e-05 0.122533 -2e-06 0.988932 0.0 0.124663 2.2e-05 0.987473 0.0 0.11438 0.120879 -3.9e-05 0.990201 0.0 +H H18 1 0.33221277 0.37587355 0.92557963 1 0.122343 -0.000916 0.981477 -0.001 0.128979 -0.001365 0.131841 -0.00071 1.041771 -0.001 0.134387 -0.000481 1.040705 -0.001 0.109551 0.130015 -0.000909 1.042583 -0.001 +H H19 1 0.66778838 0.62413135 0.07441918 1 0.122362 -0.000916 0.981461 -0.001 0.128886 -0.001365 0.131852 -0.00071 1.041756 -0.001 0.134396 -0.000481 1.040695 -0.001 0.109536 0.130025 -0.000909 1.04257 -0.001 +H H20 1 0.22580050 0.35175190 0.05109113 1 0.128254 -0.000828 0.955413 -0.001 0.165149 -0.001224 0.137637 -0.000637 1.015753 -0.001 0.140342 -0.000432 1.01486 -0.001 0.111991 0.135553 -0.000813 1.016649 -0.001 +H H21 1 0.77419144 0.64825037 0.94890719 1 0.128227 -0.000827 0.955419 -0.001 0.165146 -0.001223 0.137617 -0.000637 1.015751 -0.001 0.140316 -0.000432 1.014866 -0.001 0.111965 0.135544 -0.000813 1.016636 -0.001 +H H22 1 0.11415140 0.34604857 0.20022026 1 0.116843 -0.000327 0.920524 0.0 0.135694 -4e-05 0.130076 -1.6e-05 0.971818 0.0 0.132507 1.2e-05 0.969898 0.0 0.11717 0.128138 -6e-05 0.973513 0.0 +H H23 1 0.88584495 0.65395283 0.79977893 1 0.116843 -0.000326 0.920496 0.0 0.1357 -4e-05 0.130088 -1.6e-05 0.971772 0.0 0.132527 1.2e-05 0.969838 0.0 0.117179 0.128126 -6e-05 0.973495 0.0 +H H24 1 0.00969434 0.53568883 0.27888741 1 0.118725 -0.000584 0.963622 -0.001 0.115056 -0.001015 0.124476 -0.00051 1.026635 -0.001 0.127041 -0.000358 1.025849 0.0 0.111206 0.122529 -0.000629 1.027385 -0.001 +H H25 1 0.99030522 0.46431081 0.72111333 1 0.118731 -0.000584 0.963621 -0.001 0.115069 -0.001015 0.124475 -0.00051 1.026637 -0.001 0.127041 -0.000358 1.02585 0.0 0.111211 0.122529 -0.000629 1.027386 -0.001 +H H26 1 0.01279875 0.72533408 0.20298814 1 0.097013 -0.001732 0.926703 -0.003 0.127936 -0.002896 0.108324 -0.001354 0.983566 -0.002 0.109945 -0.000945 0.98207 -0.002 0.126303 0.106943 -0.001695 0.984942 -0.003 +H H27 1 0.98720081 0.27466556 0.79701260 1 0.096946 -0.001731 0.926566 -0.003 0.127948 -0.002897 0.108241 -0.001354 0.983459 -0.002 0.109862 -0.000945 0.981963 -0.002 0.126254 0.106862 -0.001695 0.984834 -0.003 +H H28 1 0.70778591 0.20175257 0.30603063 1 0.096689 0.001794 0.93078 0.003 0.139151 0.002968 0.106518 0.001387 0.989862 0.002 0.107872 0.000972 0.988541 0.002 0.125325 0.105295 0.001727 0.991192 0.003 +H H29 1 0.29222011 0.79824357 0.69396726 1 0.096775 0.001797 0.930737 0.003 0.139137 0.002969 0.106596 0.001387 0.989828 0.002 0.107951 0.000972 0.988502 0.002 0.125335 0.105373 0.001728 0.991157 0.003 +H H30 1 0.72919139 0.00180888 0.23910598 1 0.12695 0.000505 0.97089 0.001 0.171876 0.000849 0.134727 0.000393 1.031792 0.001 0.138153 0.000275 1.029652 0.0 0.110558 0.132125 0.000484 1.033574 0.001 +H H31 1 0.27081643 0.99818551 0.76089298 1 0.127006 0.000504 0.970712 0.001 0.171898 0.000849 0.134777 0.000393 1.031635 0.001 0.138203 0.000275 1.029495 0.0 0.110576 0.132227 0.000483 1.033349 0.001 +H H32 1 0.75476020 0.82429735 0.32533966 1 0.111112 0.000327 0.934186 0.001 0.102523 3.5e-05 0.124016 7e-06 0.988464 0.0 0.126433 -2.3e-05 0.98668 0.0 0.112967 0.122125 5.2e-05 0.989999 0.0 +H H33 1 0.24524159 0.17569879 0.67466152 1 0.111128 0.000328 0.934197 0.001 0.102569 3.4e-05 0.124062 7e-06 0.988445 0.0 0.126478 -2.3e-05 0.986665 0.0 0.112973 0.122171 5.2e-05 0.98998 0.0 +H H34 1 0.76474884 0.84801232 0.47152569 1 0.127231 0.000833 0.972984 0.001 0.146258 0.001229 0.135571 0.000634 1.035125 0.001 0.138257 0.000434 1.034148 0.001 0.108783 0.133565 0.000805 1.035978 0.001 +H H35 1 0.23525212 0.15198733 0.52847554 1 0.127159 0.000834 0.973009 0.001 0.146285 0.001229 0.135478 0.000635 1.035188 0.001 0.138164 0.000435 1.034212 0.001 0.108766 0.13347 0.000805 1.036044 0.001 +H H36 1 0.78905000 0.88735215 0.59485704 1 0.126208 0.000904 0.974641 0.001 0.139969 0.001333 0.136279 0.000689 1.033262 0.001 0.138983 0.000465 1.032176 0.001 0.111683 0.134366 0.000881 1.034056 0.001 +H H37 1 0.21096243 0.11264663 0.40513975 1 0.126175 0.000906 0.974556 0.001 0.140005 0.001332 0.136231 0.000688 1.033204 0.001 0.138932 0.000465 1.032119 0.001 0.11164 0.134317 0.000881 1.034 0.001 +H H38 1 0.78296940 0.95289519 0.73657534 1 0.112447 0.000324 0.941819 0.001 0.148636 1.4e-05 0.124296 -3e-06 0.996269 0.0 0.126712 -2.5e-05 0.994273 0.0 0.11397 0.122298 3.3e-05 0.998048 0.0 +H H39 1 0.21704161 0.04710358 0.26342276 1 0.11243 0.000323 0.941919 0.001 0.148897 1.4e-05 0.124298 -3e-06 0.996339 0.0 0.126755 -2.5e-05 0.994285 0.0 0.113985 0.122286 3.3e-05 0.998137 0.0 +H H40 1 0.73382795 0.16776684 0.76966032 1 0.116066 0.00061 0.952877 0.001 0.118521 0.001037 0.123077 0.000526 1.016457 0.001 0.125692 0.000391 1.016133 0.0 0.112505 0.121078 0.000626 1.01699 0.001 +H H41 1 0.26617605 0.83223193 0.23033771 1 0.116041 0.000609 0.952889 0.001 0.118429 0.001038 0.123034 0.000526 1.016493 0.001 0.125647 0.000391 1.016172 0.0 0.112489 0.121035 0.000626 1.017026 0.001 +H H42 1 0.69341996 0.31076794 0.65638806 1 0.096081 0.001684 0.937599 0.003 0.147408 0.002783 0.103743 0.001302 0.999244 0.002 0.105205 0.000911 0.9978 0.002 0.123137 0.102432 0.001621 1.00058 0.003 +H H43 1 0.30657821 0.68923170 0.34361100 1 0.096149 0.001684 0.937518 0.003 0.147392 0.002783 0.103804 0.001302 0.999175 0.002 0.10527 0.000911 0.997723 0.002 0.123149 0.102492 0.00162 1.000514 0.003 +C C44 1 0.32975684 0.69668515 0.86394723 1 0.141133 0.007619 3.669478 0.009 0.503317 0.002352 0.114313 0.000515 3.924435 0.002 0.123178 0.001676 3.944269 0.003 0.057577 0.108543 -0.000396 3.911681 0.001 +C C45 1 0.67023727 0.30331975 0.13605389 1 0.140945 0.007622 3.66951 0.009 0.503355 0.002354 0.114131 0.000517 3.924482 0.002 0.122993 0.001676 3.944317 0.003 0.057545 0.108365 -0.000396 3.911727 0.001 +C C46 1 0.40735475 0.60947977 0.80570388 1 -0.104054 -0.011568 3.676446 -0.012 -0.037625 -0.007121 -0.117508 -0.004722 3.924872 -0.006 -0.125254 -0.004086 3.945995 -0.005 -0.071492 -0.112492 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