diff --git a/qmof_database/relaxed_structures/qmof-008aa12.cif b/qmof_database/relaxed_structures/qmof-008aa12.cif new file mode 100644 index 0000000000000000000000000000000000000000..256fc55b6222309245d31a2f0a9f6685330dd92f --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-008aa12.cif @@ -0,0 +1,117 @@ +# generated using pymatgen +data_MgH3C7O3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.83790318 +_cell_length_b 22.09962466 +_cell_length_c 22.10384315 +_cell_angle_alpha 118.95030249 +_cell_angle_beta 95.90526393 +_cell_angle_gamma 95.92553436 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural MgH3C7O3 +_chemical_formula_sum 'Mg6 H18 C42 O18' +_cell_volume 2862.02766290 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Mg Mg0 1 0.98816598 0.67045409 0.28734138 1 1.68337 0 0.908206 1.409121 0 1.329916 0 +Mg Mg1 1 0.66778119 0.32892944 0.71218120 1 1.6837 0 0.90811 1.408698 0 1.33036 0 +Mg Mg2 1 0.70073250 0.71265660 0.38302096 1 1.681955 0 0.907966 1.409225 0 1.329543 0 +Mg Mg3 1 0.95570368 0.28777441 0.61674954 1 1.681844 0 0.908108 1.409364 0 1.329386 0 +Mg Mg4 1 0.31773809 0.61696590 0.32956742 1 1.683778 0 0.907986 1.410249 0 1.327066 0 +Mg Mg5 1 0.33881018 0.38328686 0.67108377 1 1.684378 0 0.908372 1.409387 0 1.329138 0 +H H6 1 0.14678389 0.09281118 0.52583071 1 0.074189 0 0.101799 0.102528 0 1.039333 0 +H H7 1 0.98199603 0.99862241 0.46877216 1 0.026026 0 0.101793 0.098901 0 1.016848 0 +H H8 1 0.78257657 0.88039553 0.39946027 1 0.082665 0 0.105578 0.122246 0 1.003012 0 +H H9 1 0.67422701 0.00114959 0.52723593 1 0.071878 0 0.101769 0.099156 0 1.016793 0 +H H10 1 0.87344438 0.11931917 0.59760633 1 0.094069 0 0.105199 0.121406 0 1.004022 0 +H H11 1 0.50853049 0.90728578 0.47225019 1 0.094816 0 0.102227 0.103376 0 1.038687 0 +H H12 1 0.62081752 0.47407153 0.56694006 1 0.078423 0 0.102022 0.102968 0 1.039198 0 +H H13 1 0.51329517 0.53141675 0.53000006 1 0.068954 0 0.101563 0.09844 0 1.016912 0 +H H14 1 0.38296279 0.60066588 0.48098978 1 0.064348 0 0.105713 0.122725 0 1.00317 0 +H H15 1 0.14664747 0.47276722 0.47383610 1 0.060242 0 0.101598 0.099028 0 1.016737 0 +H H16 1 0.27604016 0.40244759 0.52174156 1 0.090063 0 0.104978 0.121521 0 1.004077 0 +H H17 1 0.03615885 0.52760422 0.43493540 1 0.082668 0 0.102191 0.103127 0 1.03858 0 +H H18 1 0.05413299 0.43306015 0.90723933 1 0.089087 0 0.101928 0.102998 0 1.038849 0 +H H19 1 0.98352487 0.47001335 0.00143357 1 0.067087 0 0.101824 0.098957 0 1.016862 0 +H H20 1 0.90220121 0.51906010 0.11966801 1 0.071054 0 0.105658 0.122892 0 1.003428 0 +H H21 1 0.67309400 0.52612453 0.99883716 1 0.063299 0 0.10157 0.098542 0 1.016346 0 +H H22 1 0.75432596 0.47828985 0.88062261 1 0.07653 0 0.105562 0.122585 0 1.003165 0 +H H23 1 0.60143255 0.56497686 0.09268732 1 0.080638 0 0.102188 0.102945 0 1.039386 0 +C C24 1 0.30750444 0.22306249 0.59992200 1 1.512312 0 0.238687 0.679283 0 4.117043 0 +C C25 1 0.41722205 0.16425586 0.58200060 1 -0.039176 0 -0.042238 -0.204192 0 3.977861 0 +C C26 1 0.30574868 0.09597376 0.54090093 1 -0.031358 0 -0.08508 -0.116378 0 3.970781 0 +C C27 1 0.26607045 0.96447871 0.47732109 1 -0.028799 0 -0.022021 0.040259 0 4.034341 0 +C C28 1 0.05760077 0.95379381 0.45516403 1 0.017714 0 -0.082604 -0.088787 0 3.983489 0 +C C29 1 0.94304293 0.88718693 0.41568980 1 -0.053315 0 -0.10915 -0.217145 0 3.988326 0 +C C30 1 0.02772696 0.82589529 0.39454698 1 0.579916 0 0.094382 0.366374 0 4.083371 0 +C C31 1 0.38955318 0.03547650 0.51982408 1 0.003538 0 -0.022805 0.039428 0 4.03339 0 +C C32 1 0.59829132 0.04601592 0.54152230 1 -0.045446 0 -0.082145 -0.088904 0 3.98205 0 +C C33 1 0.71280464 0.11257819 0.58160138 1 -0.071134 0 -0.108407 -0.215648 0 3.987307 0 +C C34 1 0.62788347 0.17392797 0.60371247 1 0.619066 0 0.092994 0.365015 0 4.084747 0 +C C35 1 0.23830001 0.83567665 0.41635994 1 0.007435 0 -0.043327 -0.204021 0 3.97706 0 +C C36 1 0.34967295 0.90402289 0.45692999 1 -0.060123 0 -0.085701 -0.117658 0 3.971105 0 +C C37 1 0.34827030 0.77700130 0.39904501 1 1.513862 0 0.237447 0.677422 0 4.120104 0 +C C38 1 0.70760788 0.40007304 0.62317259 1 1.499661 0 0.237696 0.67815 0 4.118479 0 +C C39 1 0.83525428 0.41800007 0.58229089 1 -0.028267 0 -0.04176 -0.202697 0 3.976203 0 +C C40 1 0.76475292 0.45903357 0.55504608 1 -0.0698 0 -0.085891 -0.117924 0 3.970713 0 +C C41 1 0.78865541 0.52268376 0.48715798 1 0.051289 0 -0.022803 0.038655 0 4.032545 0 +C C42 1 0.60236371 0.54489994 0.49866546 1 -0.025248 0 -0.082167 -0.087407 0 3.981553 0 +C C43 1 0.52722611 0.58441000 0.47156803 1 -0.058702 0 -0.108592 -0.217513 0 3.988172 0 +C C44 1 0.63315591 0.60553838 0.43142199 1 0.551452 0 0.093384 0.36536 0 4.084285 0 +C C45 1 0.86964810 0.48015715 0.51565124 1 0.021175 0 -0.022109 0.040905 0 4.031325 0 +C C46 1 0.05672365 0.45846618 0.50448037 1 -0.093566 0 -0.082497 -0.08957 0 3.980789 0 +C C47 1 0.13129284 0.41839355 0.53096192 1 0.006547 0 -0.107919 -0.215243 0 3.98616 0 +C C48 1 0.02427932 0.39629761 0.57023600 1 0.59771 0 0.092649 0.364163 0 4.082878 0 +C C49 1 0.82189489 0.58365267 0.41934735 1 0.008834 0 -0.042509 -0.203234 0 3.975645 0 +C C50 1 0.89266940 0.54299579 0.44703023 1 -0.065159 0 -0.085597 -0.117538 0 3.970379 0 +C C51 1 0.94908289 0.60093886 0.37792408 1 1.489496 0 0.237467 0.678077 0 4.118394 0 +C C52 1 0.08434625 0.37683981 0.77693985 1 1.507392 0 0.23776 0.677222 0 4.119915 0 +C C53 1 0.25295832 0.41769463 0.83571661 1 -0.067214 0 -0.042491 -0.203786 0 3.976627 0 +C C54 1 0.20991853 0.44490844 0.90402171 1 -0.071847 0 -0.085464 -0.117386 0 3.970318 0 +C C55 1 0.30166605 0.51285953 0.03551323 1 0.062748 0 -0.022425 0.0395 0 4.032376 0 +C C56 1 0.10388917 0.50135590 0.04624692 1 -0.089092 0 -0.082517 -0.087719 0 3.982181 0 +C C57 1 0.05593602 0.52844170 0.11285442 1 0.032609 0 -0.108545 -0.218271 0 3.989281 0 +C C58 1 0.20196963 0.56860349 0.17410934 1 0.546138 0 0.093214 0.366582 0 4.085588 0 +C C59 1 0.35421492 0.48434536 0.96450304 1 -0.005069 0 -0.022296 0.039728 0 4.031524 0 +C C60 1 0.55240781 0.49553011 0.95393946 1 -0.08242 0 -0.082297 -0.087869 0 3.980126 0 +C C61 1 0.60036226 0.46905473 0.88737299 1 0.023229 0 -0.108852 -0.217725 0 3.986721 0 +C C62 1 0.45400378 0.42977076 0.82604392 1 0.6115 0 0.093935 0.367012 0 4.081618 0 +C C63 1 0.40280363 0.58066072 0.16430435 1 -0.007905 0 -0.042885 -0.204719 0 3.97618 0 +C C64 1 0.44579209 0.55292684 0.09595144 1 -0.085499 0 -0.085768 -0.117432 0 3.970982 0 +C C65 1 0.57139991 0.62212807 0.22299683 1 1.500828 0 0.23908 0.680316 0 4.118443 0 +O O66 1 0.90897357 0.76284585 0.35576238 1 -1.316049 0 -0.447361 -0.778522 0 2.304247 0 +O O67 1 0.12282651 0.21231732 0.57508045 1 -1.248768 0 -0.356864 -0.644011 0 2.150029 0 +O O68 1 0.40324733 0.28628725 0.64241672 1 -1.300557 0 -0.404029 -0.769417 0 2.415025 0 +O O69 1 0.53305138 0.78803592 0.42388967 1 -1.247961 0 -0.356193 -0.643254 0 2.151845 0 +O O70 1 0.25291109 0.71361995 0.35702496 1 -1.308479 0 -0.403429 -0.768513 0 2.416637 0 +O O71 1 0.74681041 0.23689287 0.64310962 1 -1.313514 0 -0.447086 -0.777517 0 2.306054 0 +O O72 1 0.55321652 0.64427810 0.40708426 1 -1.312037 0 -0.447061 -0.77822 0 2.304135 0 +O O73 1 0.54777839 0.42491075 0.63735358 1 -1.243869 0 -0.356654 -0.643605 0 2.151062 0 +O O74 1 0.76082177 0.35754354 0.64384427 1 -1.293069 0 -0.403649 -0.7692 0 2.415377 0 +O O75 1 0.10901978 0.57606898 0.36408941 1 -1.242055 0 -0.356111 -0.643818 0 2.149906 0 +O O76 1 0.89575592 0.64296200 0.35656543 1 -1.292533 0 -0.403292 -0.768547 0 2.416103 0 +O O77 1 0.10380874 0.35686611 0.59376524 1 -1.309541 0 -0.446751 -0.777384 0 2.305238 0 +O O78 1 0.14617793 0.59296952 0.23714885 1 -1.311599 0 -0.446965 -0.778564 0 2.305294 0 +O O79 1 0.91033463 0.36275264 0.78765258 1 -1.239145 0 -0.356142 -0.642783 0 2.151955 0 +O O80 1 0.11694605 0.35609862 0.71372104 1 -1.293715 0 -0.403813 -0.769002 0 2.41533 0 +O O81 1 0.74518742 0.63602257 0.21200304 1 -1.239202 0 -0.357154 -0.644417 0 2.151678 0 +O O82 1 0.53925654 0.64345340 0.28635604 1 -1.29606 0 -0.403834 -0.769862 0 2.417238 0 +O O83 1 0.50995825 0.40620216 0.76309589 1 -1.312219 0 -0.447359 -0.778431 0 2.304951 0 diff --git a/qmof_database/relaxed_structures/qmof-009a8f3.cif b/qmof_database/relaxed_structures/qmof-009a8f3.cif new file mode 100644 index 0000000000000000000000000000000000000000..169a696a09885cabe59496d499e8f9b16a7ac052 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-009a8f3.cif @@ -0,0 +1,185 @@ +# generated using pymatgen +data_Cd3H26C20(S2N3)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.66015551 +_cell_length_b 12.10612620 +_cell_length_c 14.51013360 +_cell_angle_alpha 90.00018612 +_cell_angle_beta 98.83427466 +_cell_angle_gamma 90.00020664 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cd3H26C20(S2N3)4 +_chemical_formula_sum 'Cd6 H52 C40 S16 N24' +_cell_volume 1676.78642829 +_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 0.36913432 0.63298505 0.86843881 1 0 1.077155 0 1.901266 0 0 0.902999 0 2.365592 0 0 0.94796 0 2.324419 0 0 0.795023 0.871827 0 2.393318 0 +Cd Cd1 1 0.13086652 0.13298203 0.63156195 1 0 1.077158 0 1.901305 0 0 0.903002 0 2.365634 0 0 0.94796 0 2.324463 0 0 0.795016 0.871824 0 2.393354 0 +Cd Cd2 1 0.63086472 0.36701783 0.13156094 1 0 1.077173 0 1.901228 0 0 0.903011 0 2.365555 0 0 0.947968 0 2.324384 0 0 0.795018 0.871835 0 2.393271 0 +Cd Cd3 1 0.86913460 0.86701672 0.36843871 1 0 1.077161 0 1.901264 0 0 0.903009 0 2.365585 0 0 0.947962 0 2.32442 0 0 0.795004 0.871819 0 2.393319 0 +Cd Cd4 1 0.50000057 0.49999979 0.49999895 1 0 0.653761 0 2.153462 0 0 0.516963 0 2.588248 0 0 0.552282 0 2.5701 0 0 0.492197 0.493752 0 2.596177 0 +Cd Cd5 1 0.99999996 0.00000062 0.00000052 1 0 0.653799 0 2.153458 0 0 0.517004 0 2.588244 0 0 0.552323 0 2.570095 0 0 0.492208 0.493772 0 2.596222 0 +H H6 1 0.16590005 0.66046550 0.66721678 1 0 0.081669 0 0.9717 0 0 0.088519 0 1.045611 0 0 0.08931 0 1.046227 0 0 0.096092 0.087158 0 1.046559 0 +H H7 1 0.33409885 0.16046549 0.83278178 1 0 0.081686 0 0.971675 0 0 0.088557 0 1.045577 0 0 0.089351 0 1.046193 0 0 0.096108 0.087197 0 1.046522 0 +H H8 1 0.83409794 0.33953573 0.33278286 1 0 0.081681 0 0.971669 0 0 0.088552 0 1.045568 0 0 0.089344 0 1.046182 0 0 0.096099 0.087191 0 1.046508 0 +H H9 1 0.66590124 0.83953326 0.16721670 1 0 0.081685 0 0.971658 0 0 0.088554 0 1.045558 0 0 0.089346 0 1.046175 0 0 0.096103 0.08719 0 1.04651 0 +H H10 1 0.11075532 0.75968640 0.74346292 1 0 0.090525 0 0.942705 0 0 0.102237 0 1.006715 0 0 0.102388 0 1.007746 0 0 0.106127 0.102094 0 1.005917 0 +H H11 1 0.38924515 0.25968461 0.75653469 1 0 0.090604 0 0.942584 0 0 0.102302 0 1.006637 0 0 0.102456 0 1.007666 0 0 0.106137 0.102152 0 1.005855 0 +H H12 1 0.88924372 0.24031482 0.25653682 1 0 0.090527 0 0.942704 0 0 0.102223 0 1.006743 0 0 0.102373 0 1.007773 0 0 0.106116 0.102074 0 1.005956 0 +H H13 1 0.61075389 0.74031414 0.24346368 1 0 0.090464 0 0.94275 0 0 0.102204 0 1.006727 0 0 0.102355 0 1.007761 0 0 0.106123 0.102056 0 1.00594 0 +H H14 1 0.87223762 0.72948201 0.68088948 1 0 0.087955 0 0.939015 0 0 0.097699 0 1.006649 0 0 0.098721 0 1.006759 0 0 0.103981 0.096217 0 1.008242 0 +H H15 1 0.62776160 0.22948218 0.81910982 1 0 0.087983 0 0.939038 0 0 0.097734 0 1.006651 0 0 0.098757 0 1.006758 0 0 0.103996 0.096256 0 1.008255 0 +H H16 1 0.12776037 0.27051922 0.31910947 1 0 0.087972 0 0.939016 0 0 0.097719 0 1.006635 0 0 0.09874 0 1.006745 0 0 0.103993 0.09624 0 1.008233 0 +H H17 1 0.37223639 0.77051656 0.18088913 1 0 0.087947 0 0.938968 0 0 0.097679 0 1.006611 0 0 0.098697 0 1.006727 0 0 0.104008 0.096195 0 1.008216 0 +H H18 1 0.93213699 0.64478432 0.59473900 1 0 0.085918 0 0.949197 0 0 0.095668 0 1.01917 0 0 0.096332 0 1.019711 0 0 0.104961 0.094837 0 1.019045 0 +H H19 1 0.56786074 0.14478383 0.90525992 1 0 0.085903 0 0.949192 0 0 0.095629 0 1.019194 0 0 0.096292 0 1.019734 0 0 0.104939 0.094802 0 1.019058 0 +H H20 1 0.06786100 0.35521608 0.40526063 1 0 0.085887 0 0.949192 0 0 0.095623 0 1.01919 0 0 0.096286 0 1.019728 0 0 0.104933 0.094794 0 1.01906 0 +H H21 1 0.43213935 0.85521575 0.09473718 1 0 0.085858 0 0.949175 0 0 0.095604 0 1.019169 0 0 0.096266 0 1.019709 0 0 0.104923 0.094769 0 1.019046 0 +H H22 1 0.13756171 0.42723012 0.82172903 1 0 0.09335 0 0.921193 0 0 0.107522 0 0.979347 0 0 0.107761 0 0.980255 0 0 0.11107 0.107481 0 0.97839 0 +H H23 1 0.36243754 0.92722743 0.67827097 1 0 0.093357 0 0.921137 0 0 0.10755 0 0.979245 0 0 0.107792 0 0.980154 0 0 0.111067 0.107506 0 0.978282 0 +H H24 1 0.86243837 0.57277110 0.17827082 1 0 0.093346 0 0.921198 0 0 0.107515 0 0.979325 0 0 0.107755 0 0.980233 0 0 0.111049 0.107472 0 0.97837 0 +H H25 1 0.63756359 0.07277131 0.32172761 1 0 0.093343 0 0.921207 0 0 0.107529 0 0.979321 0 0 0.107772 0 0.980231 0 0 0.111038 0.107484 0 0.978364 0 +H H26 1 0.20255187 0.46840504 0.71981807 1 0 0.083152 0 0.968445 0 0 0.092976 0 1.037461 0 0 0.092952 0 1.038954 0 0 0.102614 0.092383 0 1.037349 0 +H H27 1 0.29744760 0.96840339 0.78018068 1 0 0.083179 0 0.968415 0 0 0.092984 0 1.037433 0 0 0.092961 0 1.038924 0 0 0.102604 0.092386 0 1.037318 0 +H H28 1 0.79744717 0.53159619 0.28018098 1 0 0.083168 0 0.968425 0 0 0.092961 0 1.037451 0 0 0.092939 0 1.038941 0 0 0.102609 0.092369 0 1.03733 0 +H H29 1 0.70255353 0.03159454 0.21981721 1 0 0.083202 0 0.968382 0 0 0.092994 0 1.037428 0 0 0.092971 0 1.03892 0 0 0.102612 0.0924 0 1.037321 0 +H H30 1 0.97924478 0.45235378 0.62809746 1 0 0.078686 0 0.953452 0 0 0.087611 0 1.02564 0 0 0.088446 0 1.02603 0 0 0.098739 0.087003 0 1.024856 0 +H H31 1 0.52075352 0.95235251 0.87190166 1 0 0.078685 0 0.95347 0 0 0.087601 0 1.025658 0 0 0.088435 0 1.026044 0 0 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0.98437918 1 0 -0.541987 0 2.83737 0 0 -0.493147 0 3.107116 0 0 -0.512725 0 3.113311 0 0 -0.393454 -0.479432 0 3.102403 0 +N N125 1 0.19299252 0.01934273 0.51561718 1 0 -0.542046 0 2.837797 0 0 -0.493216 0 3.107544 0 0 -0.512792 0 3.113741 0 0 -0.393478 -0.479513 0 3.102832 0 +N N126 1 0.45777039 0.47589929 0.80073770 1 0 -0.50102 0 2.824288 0 0 -0.446501 0 3.087226 0 0 -0.467083 0 3.097446 0 0 -0.366536 -0.432386 0 3.079691 0 +N N127 1 0.04222702 0.97589741 0.69926018 1 0 -0.501025 0 2.824346 0 0 -0.446503 0 3.087279 0 0 -0.467082 0 3.0975 0 0 -0.366592 -0.432382 0 3.079721 0 +N N128 1 0.54222655 0.52410359 0.19926114 1 0 -0.501008 0 2.824421 0 0 -0.446482 0 3.087344 0 0 -0.467063 0 3.097567 0 0 -0.366568 -0.432371 0 3.079807 0 +N N129 1 0.95777306 0.02410134 0.30073967 1 0 -0.501049 0 2.824257 0 0 -0.446534 0 3.087192 0 0 -0.467111 0 3.09741 0 0 -0.366551 -0.432408 0 3.07965 0 +N N130 1 0.12821558 0.59761322 0.79578194 1 0 -0.21457 0 3.222596 0 0 -0.120552 0 3.458479 0 0 -0.138776 0 3.479791 0 0 -0.338487 -0.107816 0 3.443273 0 +N N131 1 0.37178403 0.09761034 0.70421721 1 0 -0.214673 0 3.222627 0 0 -0.120627 0 3.458527 0 0 -0.138852 0 3.479837 0 0 -0.338495 -0.107893 0 3.44332 0 +N N132 1 0.87178451 0.40238884 0.20421723 1 0 -0.214647 0 3.222635 0 0 -0.12065 0 3.458514 0 0 -0.138875 0 3.479821 0 0 -0.338505 -0.107915 0 3.443308 0 +N N133 1 0.62821710 0.90238923 0.29578275 1 0 -0.214609 0 3.222682 0 0 -0.120607 0 3.458564 0 0 -0.138832 0 3.479878 0 0 -0.33848 -0.107874 0 3.44336 0 +N N134 1 0.88349390 0.55985805 0.71256962 1 0 -0.093085 0 3.396161 0 0 -0.007055 0 3.59839 0 0 -0.01955 0 3.617325 0 0 -0.350021 0.000714 0 3.586021 0 +N N135 1 0.61650548 0.05985807 0.78742993 1 0 -0.093071 0 3.396221 0 0 -0.007079 0 3.598471 0 0 -0.019576 0 3.617419 0 0 -0.350057 0.000695 0 3.586089 0 +N N136 1 0.11650514 0.44014235 0.28743081 1 0 -0.093024 0 3.396127 0 0 -0.007022 0 3.598384 0 0 -0.019509 0 3.617316 0 0 -0.350005 0.000753 0 3.586007 0 +N N137 1 0.38349356 0.94014068 0.21256844 1 0 -0.093047 0 3.396225 0 0 -0.007037 0 3.598483 0 0 -0.019529 0 3.617424 0 0 -0.350017 0.000737 0 3.586114 0 diff --git a/qmof_database/relaxed_structures/qmof-02592f2.cif b/qmof_database/relaxed_structures/qmof-02592f2.cif new file mode 100644 index 0000000000000000000000000000000000000000..fe4d2c1adb93156fb9787c476c13d767b2f813ac --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-02592f2.cif @@ -0,0 +1,153 @@ +# generated using pymatgen +data_Zn4H11C26O16F3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 18.66539285 +_cell_length_b 18.66628406 +_cell_length_c 22.33216808 +_cell_angle_alpha 114.54668927 +_cell_angle_beta 114.35363434 +_cell_angle_gamma 90.09535418 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn4H11C26O16F3 +_chemical_formula_sum 'Zn8 H22 C52 O32 F6' +_cell_volume 6305.80554416 +_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 0.46619387 0.88438750 0.43724327 1 1.316857 0 0.672045 0.960283 0 2.396707 0 +Zn Zn1 1 0.05688429 0.46827564 0.43814691 1 1.314349 0 0.675889 0.965401 0 2.367527 0 +Zn Zn2 1 0.46617586 0.05460782 0.43583465 1 1.312691 0 0.67538 0.96422 0 2.368337 0 +Zn Zn3 1 0.61921279 0.03094667 0.55741226 1 1.318114 0 0.669042 0.966784 0 2.355363 0 +Zn Zn4 1 0.03002921 0.61841557 0.55934345 1 1.315988 0 0.669583 0.967303 0 2.35443 0 +Zn Zn5 1 0.88441207 0.46642190 0.43709331 1 1.315541 0 0.671609 0.958052 0 2.404696 0 +Zn Zn6 1 0.45069274 0.03333360 0.56606579 1 1.315203 0 0.670265 0.968672 0 2.368193 0 +Zn Zn7 1 0.02917419 0.44502244 0.56220369 1 1.306613 0 0.669933 0.96873 0 2.361635 0 +H H8 1 0.83061089 0.30596987 0.55872598 1 0.111903 0 0.118165 0.137788 0 0.975351 0 +H H9 1 0.29853398 0.20455099 0.41719895 1 0.100619 0 0.10905 0.122869 0 0.995751 0 +H H10 1 0.22459500 0.31684047 0.43299943 1 0.108296 0 0.108867 0.122686 0 0.995382 0 +H H11 1 0.82722108 0.74818796 0.54930436 1 0.12336 0 0.122595 0.162527 0 0.977905 0 +H H12 1 0.75240001 0.83172136 0.51947363 1 0.135676 0 0.122884 0.162546 0 0.976922 0 +H H13 1 0.33645270 0.66713261 0.95214837 1 0.102436 0 0.120466 0.145527 0 0.960026 0 +H H14 1 0.67220117 0.33506857 0.95197804 1 0.118431 0 0.119899 0.144278 0 0.961748 0 +H H15 1 0.28856350 0.84307218 0.55054343 1 0.112238 0 0.118683 0.138347 0 0.975343 0 +H H16 1 0.22724997 0.85258097 0.95501249 1 0.100674 0 0.118237 0.129348 0 0.963744 0 +H H17 1 0.85819353 0.22590729 0.95831424 1 0.097248 0 0.118026 0.128726 0 0.963853 0 +H H18 1 0.16444033 0.83144121 0.04428287 1 0.118868 0 0.120146 0.131177 0 0.96284 0 +H H19 1 0.83443176 0.16470251 0.04764887 1 0.131011 0 0.120087 0.13131 0 0.96224 0 +H H20 1 0.70815927 0.31156717 0.41768043 1 0.111454 0 0.115641 0.120174 0 0.986893 0 +H H21 1 0.31525961 0.71293845 0.42531974 1 0.094472 0 0.115093 0.117645 0 0.989451 0 +H H22 1 0.58835326 0.28240626 0.40207461 1 0.602988 0 0.343895 0.363374 0 0.871134 0 +H H23 1 0.27960235 0.59550616 0.40500092 1 0.595598 0 0.343116 0.362834 0 0.871263 0 +H H24 1 0.12234728 0.26540374 0.53741537 1 0.628931 0 0.323382 0.356926 0 0.908927 0 +H H25 1 0.34937104 0.20588243 0.60724337 1 0.628418 0 0.322712 0.356723 0 0.910321 0 +H H26 1 0.25615280 0.58333387 0.01267071 1 0.632949 0 0.340305 0.369118 0 0.872042 0 +H H27 1 0.58597243 0.25674090 0.01180883 1 0.604775 0 0.340331 0.369619 0 0.870328 0 +H H28 1 0.75010988 0.19203920 0.52039863 1 0.081531 0 0.110737 0.145732 0 1.003194 0 +H H29 1 0.18795050 0.75637674 0.52361726 1 0.108315 0 0.111185 0.145843 0 1.002401 0 +C C30 1 0.60770461 0.09716011 0.69848596 1 1.646601 0 0.231409 0.680868 0 4.239314 0 +C C31 1 0.86234064 0.35760690 0.22144532 1 -0.102275 0 -0.041571 -0.192843 0 3.97045 0 +C C32 1 0.68879214 0.80429358 0.49143823 1 0.195572 0 -0.100277 -0.345753 0 3.869885 0 +C C33 1 0.29824666 0.70316498 0.97303658 1 -0.070442 0 -0.080344 -0.237319 0 3.61943 0 +C C34 1 0.70780818 0.29718284 0.97354277 1 -0.069704 0 -0.079308 -0.235031 0 3.617044 0 +C C35 1 0.35873148 0.85889072 0.22004571 1 -0.20253 0 -0.041685 -0.191122 0 3.966991 0 +C C36 1 0.14478709 0.63900534 0.77645600 1 0.082786 0 -0.046314 -0.190912 0 3.981116 0 +C C37 1 0.64901340 0.13806458 0.77809006 1 -0.095721 0 -0.047327 -0.19433 0 3.980956 0 +C C38 1 0.26309751 0.69134142 0.02234292 1 0.603719 0 0.084842 0.221041 0 3.773715 0 +C C39 1 0.69457784 0.26310939 0.02296767 1 0.604199 0 0.08508 0.219187 0 3.772594 0 +C C40 1 0.10564668 0.59878788 0.69680457 1 1.599375 0 0.232562 0.681939 0 4.233695 0 +C C41 1 0.28688413 0.78540339 0.07484616 1 0.084635 0 0.003624 0.007713 0 3.796936 0 +C C42 1 0.78823866 0.28709961 0.07633267 1 0.133305 0 0.003554 0.005538 0 3.802068 0 +C C43 1 0.17899345 0.70238265 0.97270787 1 0.604703 0 0.10583 0.189418 0 3.727086 0 +C C44 1 0.70625998 0.17852580 0.97433700 1 0.596109 0 0.106123 0.19469 0 3.720511 0 +C C45 1 0.21340025 0.71269060 0.92174407 1 0.099446 0 0.005324 0.083247 0 3.823969 0 +C C46 1 0.71818298 0.21178386 0.92336672 1 0.147793 0 0.003606 0.079326 0 3.827619 0 +C C47 1 0.20204003 0.79483828 0.02302014 1 -0.054549 0 -0.066914 -0.129758 0 3.636582 0 +C C48 1 0.79831654 0.20184184 0.02548464 1 -0.055721 0 -0.067599 -0.132195 0 3.640377 0 +C C49 1 0.23719941 0.80685248 0.97440226 1 -0.031068 0 -0.070504 -0.146026 0 3.621099 0 +C C50 1 0.81184019 0.23615452 0.97700252 1 -0.039666 0 -0.069793 -0.144046 0 3.621346 0 +C C51 1 0.32484712 0.82440073 0.15277329 1 -0.098738 0 -0.022277 -0.001712 0 4.074614 0 +C C52 1 0.82694670 0.32497801 0.15421386 1 -0.202891 0 -0.022837 0.000302 0 4.075466 0 +C C53 1 0.39860174 0.89927420 0.29959972 1 1.700458 0 0.232985 0.679406 0 4.236945 0 +C C54 1 0.90201873 0.39676459 0.30095715 1 1.708769 0 0.232455 0.679709 0 4.237049 0 +C C55 1 0.17640375 0.67341166 0.84371953 1 -0.278856 0 -0.029718 -0.031513 0 4.089956 0 +C C56 1 0.32013797 0.79566423 0.02317767 1 0.625442 0 0.115557 0.288624 0 3.731985 0 +C C57 1 0.68100145 0.17283085 0.84536036 1 -0.225591 0 -0.028183 -0.027231 0 4.08698 0 +C C58 1 0.72795819 0.29245250 0.46126821 1 -0.129554 0 -0.071907 -0.138824 0 3.973151 0 +C C59 1 0.28914870 0.73485409 0.46397571 1 0.020769 0 -0.071564 -0.136073 0 3.971059 0 +C C60 1 0.80567544 0.31960857 0.51209682 1 0.040561 0 -0.080216 -0.192476 0 3.875964 0 +C C61 1 0.30958374 0.81459703 0.50905228 1 -0.081106 0 -0.079771 -0.192167 0 3.870094 0 +C C62 1 0.79990666 0.31950263 0.02471597 1 0.613083 0 0.115406 0.28931 0 3.73195 0 +C C63 1 0.66706436 0.24081480 0.45904798 1 0.449917 0 0.097441 0.353037 0 4.075795 0 +C C64 1 0.23669240 0.67403736 0.46105324 1 0.420238 0 0.097592 0.350924 0 4.073221 0 +C C65 1 0.68671427 0.19206017 0.49245261 1 0.060705 0 -0.119724 -0.386555 0 3.85755 0 +C C66 1 0.18722745 0.69299074 0.49391974 1 0.079907 0 -0.118769 -0.382959 0 3.850491 0 +C C67 1 0.22781299 0.28131172 0.46204091 1 0.025547 0 -0.102764 -0.158718 0 4.01586 0 +C C68 1 0.28222666 0.22746502 0.46239096 1 0.067268 0 -0.103628 -0.159945 0 4.016824 0 +C C69 1 0.17489149 0.29066907 0.49114739 1 0.467017 0 0.066788 0.137893 0 4.061239 0 +C C70 1 0.32042941 0.20384258 0.51585106 1 0.500071 0 0.067215 0.139117 0 4.059602 0 +C C71 1 0.36308464 0.86906955 0.50478880 1 1.551399 0 0.221467 0.640881 0 4.176868 0 +C C72 1 0.86254685 0.37007854 0.50748497 1 1.565409 0 0.219981 0.638955 0 4.18254 0 +C C73 1 0.63206002 0.13810712 0.49453294 1 1.518873 0 0.212358 0.665282 0 4.182296 0 +C C74 1 0.13305321 0.63703083 0.49455086 1 1.521269 0 0.213375 0.664424 0 4.184714 0 +C C75 1 0.37054143 0.14218658 0.50698188 1 1.509503 0 0.215455 0.536295 0 4.220279 0 +C C76 1 0.12580722 0.35335170 0.49251281 1 1.510838 0 0.216219 0.538949 0 4.220966 0 +C C77 1 0.63343404 0.86065189 0.49464895 1 1.567223 0 0.220012 0.66769 0 4.17947 0 +C C78 1 0.85986328 0.63265720 0.50227255 1 1.582107 0 0.219185 0.668085 0 4.179555 0 +C C79 1 0.72378526 0.66784901 0.45669520 1 0.467816 0 0.115773 0.238729 0 4.058706 0 +C C80 1 0.66782245 0.72319485 0.45767361 1 0.325434 0 0.11553 0.238054 0 4.059234 0 +C C81 1 0.80254464 0.68697456 0.50482180 1 0.101795 0 -0.100707 -0.347855 0 3.871316 0 +O O82 1 0.50099804 0.00095649 0.49991677 1 -1.226229 0 -0.571756 -1.033581 0 2.53336 0 +O O83 1 0.10032976 0.66995385 0.53742153 1 -1.154151 0 -0.331528 -0.568669 0 2.281175 0 +O O84 1 0.66664851 0.10073270 0.53237925 1 -1.164878 0 -0.331112 -0.567099 0 2.283181 0 +O O85 1 0.53144689 0.07576224 0.67005086 1 -1.126005 0 -0.312844 -0.541949 0 2.277524 0 +O O86 1 0.09718150 0.52214921 0.66626870 1 -1.155327 0 -0.31324 -0.542958 0 2.267255 0 +O O87 1 0.41878685 0.97589867 0.33036733 1 -1.118529 0 -0.30822 -0.536396 0 2.272982 0 +O O88 1 0.97858295 0.40804994 0.33249524 1 -1.169756 0 -0.309104 -0.540297 0 2.271816 0 +O O89 1 0.00073105 0.50026454 0.50024615 1 -1.21591 0 -0.57172 -1.033123 0 2.533908 0 +O O90 1 0.65074864 0.08650124 0.66476101 1 -1.147719 0 -0.309133 -0.540163 0 2.26688 0 +O O91 1 0.08336754 0.64370335 0.66522061 1 -1.150923 0 -0.308489 -0.539086 0 2.272814 0 +O O92 1 0.40972513 0.85407162 0.33132936 1 -1.150243 0 -0.309946 -0.53681 0 2.277198 0 +O O93 1 0.85580565 0.41621411 0.33176888 1 -1.146766 0 -0.309504 -0.5337 0 2.280113 0 +O O94 1 0.37488554 0.94424130 0.54737106 1 -1.159543 0 -0.31652 -0.545791 0 2.280105 0 +O O95 1 0.93521345 0.39079789 0.55807149 1 -1.160714 0 -0.317312 -0.545077 0 2.277025 0 +O O96 1 0.55616082 0.13159294 0.45989332 1 -1.142277 0 -0.319728 -0.545373 0 2.328367 0 +O O97 1 0.12168710 0.56159206 0.45354151 1 -1.168611 0 -0.318115 -0.541398 0 2.338133 0 +O O98 1 0.39913159 0.12428516 0.56122017 1 -1.176017 0 -0.321925 -0.561093 0 2.346952 0 +O O99 1 0.08287299 0.35747072 0.52629586 1 -1.16801 0 -0.323236 -0.563883 0 2.343866 0 +O O100 1 0.66775056 0.93479277 0.53840893 1 -1.155575 0 -0.317873 -0.546818 0 2.267432 0 +O O101 1 0.93389090 0.66700762 0.54594458 1 -1.162759 0 -0.317791 -0.545964 0 2.263611 0 +O O102 1 0.38115530 0.11185261 0.44941507 1 -1.165116 0 -0.311275 -0.524052 0 2.347641 0 +O O103 1 0.12921382 0.39712606 0.46237291 1 -1.163248 0 -0.309533 -0.522658 0 2.351353 0 +O O104 1 0.55821056 0.83176968 0.45440961 1 -1.166606 0 -0.316482 -0.546674 0 2.333531 0 +O O105 1 0.39263633 0.83707884 0.45983164 1 -1.174022 0 -0.317462 -0.550236 0 2.329999 0 +O O106 1 0.83158627 0.55788205 0.45818219 1 -1.158958 0 -0.31596 -0.547679 0 2.338758 0 +O O107 1 0.58933320 0.24298176 0.42033650 1 -1.087272 0 -0.327416 -0.404342 0 2.261016 0 +O O108 1 0.23957003 0.59626513 0.42262207 1 -1.080192 0 -0.328145 -0.404656 0 2.261003 0 +O O109 1 0.16144758 0.24334072 0.51940432 1 -1.123004 0 -0.343444 -0.394835 0 2.320412 0 +O O110 1 0.31776639 0.23542464 0.58138471 1 -1.115492 0 -0.344512 -0.396677 0 2.319915 0 +O O111 1 0.83506152 0.38837997 0.45420173 1 -1.17576 0 -0.318222 -0.551596 0 2.324311 0 +O O112 1 0.27822715 0.63843088 0.05221505 1 -1.144747 0 -0.365682 -0.462909 0 2.236049 0 +O O113 1 0.64066552 0.27897956 0.05184076 1 -1.118934 0 -0.366016 -0.463209 0 2.234006 0 +F F114 1 0.68744462 0.59314315 0.40080043 1 -0.60543 0 -0.081651 -0.103301 0 1.373671 0 +F F115 1 0.65820798 0.10656654 0.94813547 1 -0.63059 0 -0.121001 -0.165068 0 1.291908 0 +F F116 1 0.10684305 0.65472698 0.94651084 1 -0.629695 0 -0.120328 -0.163313 0 1.293876 0 +F F117 1 0.59047736 0.68365276 0.42002789 1 -0.606266 0 -0.082525 -0.104754 0 1.373618 0 +F F118 1 0.39224084 0.84347497 0.04949847 1 -0.629653 0 -0.121186 -0.176441 0 1.277436 0 +F F119 1 0.84776860 0.39158725 0.05100143 1 -0.631873 0 -0.120361 -0.1762 0 1.278765 0 diff --git a/qmof_database/relaxed_structures/qmof-02b1fc1.cif b/qmof_database/relaxed_structures/qmof-02b1fc1.cif new file mode 100644 index 0000000000000000000000000000000000000000..634c52e1cefcf46669002fb9d786df1b9339e9b0 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-02b1fc1.cif @@ -0,0 +1,67 @@ +# generated using pymatgen +data_CuH8C6NClO +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.04011709 +_cell_length_b 8.23589911 +_cell_length_c 8.17017578 +_cell_angle_alpha 72.03790834 +_cell_angle_beta 77.54349914 +_cell_angle_gamma 71.46679504 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH8C6NClO +_chemical_formula_sum 'Cu2 H16 C12 N2 Cl2 O2' +_cell_volume 363.43885824 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cu Cu0 1 0.30758498 0.00077363 0.89806838 1 0.613381 0.708489 0.409022 2.343211 0.323 +Cu Cu1 1 0.69243621 0.99922296 0.10193396 1 0.613342 0.708413 -0.409047 2.342813 -0.323 +H H2 1 0.24851812 0.37674655 0.95177626 1 0.074172 0.081477 -7.9e-05 1.042275 0.0 +H H3 1 0.75147895 0.62326054 0.04821069 1 0.074166 0.08145 7.9e-05 1.04234 0.0 +H H4 1 0.54812365 0.38640220 0.90998566 1 0.081739 0.097129 0.001834 1.045755 0.002 +H H5 1 0.45188277 0.61360234 0.09002141 1 0.08177 0.09712 -0.001833 1.045883 -0.002 +H H6 1 0.40614733 0.39289073 0.73745404 1 0.078369 0.074187 -0.001663 1.038775 -0.002 +H H7 1 0.59386516 0.60711114 0.26254680 1 0.078421 0.074187 0.001664 1.038745 0.002 +H H8 1 0.86080070 0.17952007 0.74685190 1 0.10808 0.086973 0.000719 1.067701 0.001 +H H9 1 0.13918038 0.82050295 0.25314482 1 0.108095 0.086975 -0.000719 1.067753 -0.001 +H H10 1 0.56939472 0.13330895 0.57083400 1 0.118908 0.091772 0.000455 1.004594 0.001 +H H11 1 0.43058942 0.86668226 0.42917834 1 0.118884 0.091738 -0.000456 1.004515 -0.001 +H H12 1 0.74758150 0.36518360 0.45524280 1 0.103048 0.101907 0.000357 1.034285 0.0 +H H13 1 0.25241845 0.63482485 0.54475061 1 0.103037 0.101883 -0.000357 1.034168 0.0 +H H14 1 0.48736647 0.30739704 0.26993343 1 0.098457 0.11005 0.000389 1.056497 0.0 +H H15 1 0.51262998 0.69259290 0.73008471 1 0.098535 0.110239 -0.000389 1.056447 0.0 +H H16 1 0.06366410 0.43225606 0.21137377 1 0.10474 0.106927 -0.000147 1.011976 0.0 +H H17 1 0.93634456 0.56775639 0.78861822 1 0.104712 0.106933 0.000147 1.012028 0.0 +C C18 1 0.42176374 0.33425625 0.87679674 1 -0.18248 -0.148643 -0.000433 4.014244 -0.001 +C C19 1 0.57823765 0.66574822 0.12319647 1 -0.182497 -0.14853 0.000434 4.014291 0.001 +C C20 1 0.99278510 0.21389795 0.63801236 1 0.044041 0.093903 -0.000492 3.900542 -0.001 +C C21 1 0.00722011 0.78609595 0.36199213 1 0.043954 0.093767 0.000493 3.900273 0.001 +C C22 1 0.38989370 0.18747879 0.53857862 1 0.040398 0.074202 0.000198 3.954963 0.0 +C C23 1 0.61010379 0.81251772 0.46142137 1 0.040364 0.074185 -0.000198 3.954955 0.0 +C C24 1 0.93211320 0.31533060 0.47509248 1 -0.085087 -0.121991 0.001842 3.958597 0.002 +C C25 1 0.06788068 0.68466189 0.52490200 1 -0.085043 -0.121849 -0.00184 3.958772 -0.002 +C C26 1 0.34197253 0.28584955 0.37187787 1 -0.087398 -0.14129 0.002195 3.974545 0.002 +C C27 1 0.65801647 0.71412834 0.62812441 1 -0.087461 -0.141541 -0.002196 3.97433 -0.002 +C C28 1 0.10813145 0.35245791 0.33960717 1 -0.0624 -0.003388 -0.001804 3.929174 -0.002 +C C29 1 0.89187813 0.64752401 0.66039059 1 -0.062425 -0.003438 0.001805 3.929107 0.002 +N N30 1 0.21872271 0.15247124 0.66948689 1 -0.357079 -0.225389 0.028625 3.654418 0.038 +N N31 1 0.78125706 0.84752262 0.33052897 1 -0.356977 -0.225188 -0.028623 3.654004 -0.038 +Cl Cl32 1 0.10607079 0.80547475 0.91643605 1 -0.28767 -0.515609 0.040405 1.332493 0.047 +Cl Cl33 1 0.89395212 0.19453112 0.08355943 1 -0.287664 -0.515603 -0.040397 1.332447 -0.047 +O O34 1 0.50538846 0.14682320 0.91290203 1 -0.403165 -0.470657 0.008249 2.55549 0.012 +O O35 1 0.49461028 0.85318390 0.08708831 1 -0.403268 -0.470791 -0.008237 2.555522 -0.012 diff --git a/qmof_database/relaxed_structures/qmof-049d829.cif b/qmof_database/relaxed_structures/qmof-049d829.cif new file mode 100644 index 0000000000000000000000000000000000000000..aa9503763707083f0adde7f604decf5447bb4d38 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-049d829.cif @@ -0,0 +1,164 @@ +# generated using pymatgen +data_HgH10C8(NO)5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.32444434 +_cell_length_b 13.59891218 +_cell_length_c 16.95600000 +_cell_angle_alpha 100.79702311 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 101.28957598 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural HgH10C8(NO)5 +_chemical_formula_sum 'Hg4 H40 C32 N20 O20' +_cell_volume 1181.79972014 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Hg Hg0 1 0.06144699 0.05650946 0.19681925 1 0 0.461555 0 1.873376 0 0 0.348237 0 2.319459 0 0 0.374025 0 2.29715 0 0.588413 0 0.412581 0.328945 0 2.335982 0 +Hg Hg1 1 0.00474060 0.94311262 0.30327542 1 0 0.461916 0 1.872855 0 0 0.348326 0 2.318973 0 0 0.374112 0 2.29655 0 0.590076 0 0.412836 0.329091 0 2.335492 0 +Hg Hg2 1 0.93854637 0.94349458 0.80318301 1 0 0.461569 0 1.873363 0 0 0.348229 0 2.319436 0 0 0.374016 0 2.297128 0 0.588398 0 0.412579 0.328936 0 2.335959 0 +Hg Hg3 1 0.99525875 0.05688837 0.69672284 1 0 0.461887 0 1.872899 0 0 0.348281 0 2.319053 0 0 0.374071 0 2.29662 0 0.590024 0 0.412815 0.329038 0 2.335574 0 +H H4 1 0.90158757 0.14616434 0.03621443 1 0 0.123721 0 0.941637 0 0 0.126943 0 1.01431 0 0 0.13017 0 1.009667 0 0.236009 0 0.141717 0.124481 0 1.017711 0 +H H5 1 0.75483850 0.85337371 0.46382456 1 0 0.124602 0 0.942343 0 0 0.128335 0 1.014461 0 0 0.131604 0 1.009766 0 0.229175 0 0.142303 0.125845 0 1.017866 0 +H H6 1 0.09841671 0.85384276 0.96378475 1 0 0.12377 0 0.941671 0 0 0.1271 0 1.014243 0 0 0.130333 0 1.009587 0 0.236353 0 0.141773 0.124638 0 1.017643 0 +H H7 1 0.24517855 0.14663263 0.53617509 1 0 0.124602 0 0.942312 0 0 0.128364 0 1.014396 0 0 0.13163 0 1.009701 0 0.22924 0 0.142291 0.125874 0 1.017802 0 +H H8 1 0.22775928 0.46200832 0.16462554 1 0 0.100514 0 0.960438 0 0 0.115042 0 1.031964 0 0 0.11586 0 1.031868 0 0.083536 0 0.100323 0.114344 0 1.032166 0 +H H9 1 0.76585940 0.53773217 0.33537900 1 0 0.101838 0 0.959422 0 0 0.116322 0 1.03091 0 0 0.117157 0 1.030799 0 0.071778 0 0.100997 0.115604 0 1.03112 0 +H H10 1 0.77225287 0.53799572 0.83537908 1 0 0.1005 0 0.960417 0 0 0.11503 0 1.031945 0 0 0.115847 0 1.031848 0 0.08327 0 0.100322 0.114329 0 1.032148 0 +H H11 1 0.23413317 0.46226653 0.66462187 1 0 0.101897 0 0.95943 0 0 0.116377 0 1.030894 0 0 0.117209 0 1.030787 0 0.071661 0 0.101014 0.115659 0 1.031106 0 +H H12 1 0.02442800 0.55270826 0.18593581 1 0 0.103894 0 0.94256 0 0 0.125988 0 1.00405 0 0 0.126041 0 1.004441 0 0.082242 0 0.103873 0.125817 0 1.00391 0 +H H13 1 0.47168702 0.44711092 0.31401508 1 0 0.10375 0 0.94246 0 0 0.125927 0 1.003723 0 0 0.126023 0 1.004051 0 0.075303 0 0.103997 0.125737 0 1.003583 0 +H H14 1 0.97557813 0.44729502 0.81406692 1 0 0.103903 0 0.942537 0 0 0.125978 0 1.004044 0 0 0.12603 0 1.004435 0 0.082409 0 0.103884 0.125804 0 1.003902 0 +H H15 1 0.52830398 0.55288091 0.68598770 1 0 0.103765 0 0.942454 0 0 0.125937 0 1.003709 0 0 0.126032 0 1.004036 0 0.075389 0 0.104009 0.125746 0 1.00357 0 +H H16 1 0.08449201 0.50291069 0.08363228 1 0 0.129069 0 0.968443 0 0 0.144375 0 1.034383 0 0 0.146932 0 1.031965 0 0.168557 0 0.112249 0.142472 0 1.036149 0 +H H17 1 0.58167596 0.49676105 0.41634128 1 0 0.128481 0 0.96993 0 0 0.143905 0 1.035578 0 0 0.146391 0 1.03329 0 0.165661 0 0.112229 0.142034 0 1.037299 0 +H H18 1 0.91551749 0.49709183 0.91637093 1 0 0.129078 0 0.968429 0 0 0.14441 0 1.034325 0 0 0.146966 0 1.031907 0 0.168493 0 0.112279 0.142507 0 1.03609 0 +H H19 1 0.41830422 0.50323918 0.58366335 1 0 0.128562 0 0.969898 0 0 0.14398 0 1.035539 0 0 0.146465 0 1.033254 0 0.165831 0 0.112228 0.142109 0 1.03726 0 +H H20 1 0.58637054 0.16604410 0.27657439 1 0 0.104341 0 0.948929 0 0 0.123812 0 1.017308 0 0 0.12379 0 1.017421 0 0.089693 0 0.098329 0.123667 0 1.017425 0 +H H21 1 0.41939127 0.83368340 0.22344884 1 0 0.104037 0 0.951305 0 0 0.122905 0 1.020153 0 0 0.122925 0 1.020224 0 0.095451 0 0.097356 0.122731 0 1.020296 0 +H H22 1 0.41363594 0.83395613 0.72342848 1 0 0.104419 0 0.948863 0 0 0.123785 0 1.01733 0 0 0.123761 0 1.017443 0 0.089668 0 0.098327 0.123626 0 1.017465 0 +H H23 1 0.58060690 0.16631148 0.77654674 1 0 0.103996 0 0.951181 0 0 0.12288 0 1.020036 0 0 0.122898 0 1.020111 0 0.095399 0 0.097356 0.122705 0 1.020181 0 +H H24 1 0.65115030 0.29454408 0.33193250 1 0 0.122491 0 0.946807 0 0 0.142106 0 1.006617 0 0 0.144028 0 1.005323 0 0.109182 0 0.1185 0.140637 0 1.007632 0 +H H25 1 0.35655887 0.70510780 0.16819672 1 0 0.122858 0 0.946569 0 0 0.141665 0 1.007023 0 0 0.143649 0 1.005687 0 0.109669 0 0.118364 0.14015 0 1.008088 0 +H H26 1 0.34885620 0.70545997 0.66806976 1 0 0.122453 0 0.946759 0 0 0.141999 0 1.006644 0 0 0.143922 0 1.005344 0 0.109094 0 0.118439 0.140531 0 1.007658 0 +H H27 1 0.64344120 0.29489090 0.83180178 1 0 0.122798 0 0.946536 0 0 0.141612 0 1.007003 0 0 0.143596 0 1.005667 0 0.109724 0 0.118366 0.140096 0 1.008069 0 +H H28 1 0.33168909 0.23513015 0.29632468 1 0 0.102739 0 0.950569 0 0 0.12514 0 1.014047 0 0 0.125658 0 1.013599 0 0.089338 0 0.1042 0.124693 0 1.014455 0 +H H29 1 0.09581590 0.76423067 0.20367707 1 0 0.10251 0 0.950098 0 0 0.125002 0 1.013622 0 0 0.125519 0 1.01315 0 0.057841 0 0.103712 0.124551 0 1.014022 0 +H H30 1 0.66831025 0.76487084 0.70367771 1 0 0.10272 0 0.95066 0 0 0.125097 0 1.014144 0 0 0.125614 0 1.013696 0 0.089339 0 0.104175 0.124651 0 1.014549 0 +H H31 1 0.90418679 0.23576574 0.79631873 1 0 0.102496 0 0.950129 0 0 0.125002 0 1.013647 0 0 0.125517 0 1.013178 0 0.057893 0 0.103708 0.124549 0 1.014048 0 +H H32 1 0.22701920 0.36948413 0.95432156 1 0 0.135156 0 0.926671 0 0 0.151232 0 0.989307 0 0 0.153332 0 0.98765 0 0.108367 0 0.118014 0.149638 0 0.990597 0 +H H33 1 0.85765709 0.63037325 0.54592641 1 0 0.13499 0 0.926808 0 0 0.150818 0 0.989889 0 0 0.152925 0 0.988237 0 0.110734 0 0.117398 0.149213 0 0.991175 0 +H H34 1 0.77299858 0.63051992 0.04567775 1 0 0.135184 0 0.926683 0 0 0.151293 0 0.98929 0 0 0.153393 0 0.98763 0 0.10848 0 0.118008 0.149695 0 0.990585 0 +H H35 1 0.14233134 0.36962469 0.45407375 1 0 0.134993 0 0.92686 0 0 0.150846 0 0.989905 0 0 0.152951 0 0.988258 0 0.110774 0 0.117401 0.149243 0 0.991191 0 +H H36 1 0.97994385 0.25573183 0.93408963 1 0 0.116934 0 0.947754 0 0 0.137734 0 1.008946 0 0 0.138103 0 1.009768 0 0.119513 0 0.114238 0.137327 0 1.008516 0 +H H37 1 0.72416997 0.74409575 0.56602943 1 0 0.116941 0 0.948959 0 0 0.137489 0 1.010368 0 0 0.137846 0 1.011199 0 0.104585 0 0.114099 0.137085 0 1.009934 0 +H H38 1 0.02007692 0.74427069 0.06591063 1 0 0.117215 0 0.947653 0 0 0.137922 0 1.008927 0 0 0.138289 0 1.009756 0 0.119423 0 0.114335 0.137515 0 1.008497 0 +H H39 1 0.27581887 0.25590677 0.43397083 1 0 0.116995 0 0.948909 0 0 0.137562 0 1.010312 0 0 0.137921 0 1.011134 0 0.104676 0 0.114131 0.137159 0 1.009879 0 +H H40 1 0.30206028 0.24981824 0.90690487 1 0 0.108224 0 0.939153 0 0 0.126658 0 1.007003 0 0 0.127236 0 1.006588 0 0.091684 0 0.107891 0.126096 0 1.007446 0 +H H41 1 0.05218253 0.75012087 0.59323979 1 0 0.10855 0 0.940597 0 0 0.127087 0 1.008116 0 0 0.127669 0 1.007678 0 0.08543 0 0.108003 0.12652 0 1.008568 0 +H H42 1 0.69796010 0.75018351 0.09309646 1 0 0.108254 0 0.939203 0 0 0.126699 0 1.007026 0 0 0.127279 0 1.006609 0 0.091669 0 0.107878 0.126138 0 1.007467 0 +H H43 1 0.94781832 0.24987936 0.40675659 1 0 0.108627 0 0.940547 0 0 0.127152 0 1.008096 0 0 0.127733 0 1.007657 0 0.085326 0 0.108029 0.126586 0 1.008547 0 +C C44 1 0.05849157 0.48535098 0.14374002 1 0 -0.156963 0 3.624775 0 0 -0.262206 0 3.879368 0 0 -0.257264 0 3.886412 0 0.18006 0 -0.14469 -0.26521 0 3.874535 0 +C C45 1 0.57319139 0.51442083 0.35626922 1 0 -0.158777 0 3.626341 0 0 -0.264006 0 3.880711 0 0 -0.259045 0 3.887781 0 0.206907 0 -0.146006 -0.267019 0 3.875887 0 +C C46 1 0.94151644 0.51465230 0.85626330 1 0 -0.156947 0 3.624703 0 0 -0.262222 0 3.879319 0 0 -0.257286 0 3.886378 0 0.179967 0 -0.14467 -0.265215 0 3.874478 0 +C C47 1 0.42679962 0.48557100 0.64373238 1 0 -0.159009 0 3.626449 0 0 -0.264206 0 3.880837 0 0 -0.259245 0 3.887906 0 0.206891 0 -0.146055 -0.267221 0 3.876015 0 +C C48 1 0.80650311 0.35558594 0.20758439 1 0 0.606027 0 3.840848 0 0 0.534182 0 4.148662 0 0 0.568238 0 4.147402 0 1.735745 0 0.332166 0.511345 0 4.148799 0 +C C49 1 0.45088686 0.64423553 0.29249483 1 0 0.60423 0 3.844232 0 0 0.532881 0 4.151088 0 0 0.566962 0 4.149834 0 1.769731 0 0.332139 0.510033 0 4.151213 0 +C C50 1 0.19349210 0.64441429 0.79241848 1 0 0.606175 0 3.840809 0 0 0.534357 0 4.148594 0 0 0.568415 0 4.147325 0 1.735623 0 0.332263 0.511519 0 4.148737 0 +C C51 1 0.54911395 0.35576088 0.70750570 1 0 0.604453 0 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4.425033 0 +N N95 1 0.42088746 0.96811453 0.59720159 1 0 0.685348 0 4.146858 0 0 0.71769 0 4.434638 0 0 0.745961 0 4.441683 0 0.809558 0 0.089773 0.698552 0 4.42929 0 +O O96 1 0.97150281 0.37739539 0.26270466 1 0 -0.549424 0 1.898096 0 0 -0.507913 0 2.117386 0 0 -0.527311 0 2.111135 0 -1.124102 0 -0.300041 -0.494485 0 2.121219 0 +O O97 1 0.59386990 0.62235732 0.23732825 1 0 -0.549298 0 1.901273 0 0 -0.507392 0 2.11951 0 0 -0.526848 0 2.113327 0 -1.153278 0 -0.30005 -0.493953 0 2.123345 0 +O O98 1 0.02850704 0.62260407 0.73729868 1 0 -0.549498 0 1.898244 0 0 -0.508007 0 2.117554 0 0 -0.527405 0 2.111302 0 -1.123969 0 -0.300085 -0.494579 0 2.12139 0 +O O99 1 0.40613206 0.37764137 0.76267497 1 0 -0.549449 0 1.901054 0 0 -0.507483 0 2.119336 0 0 -0.526938 0 2.113144 0 -1.153322 0 -0.300097 -0.494043 0 2.123173 0 +O O100 1 0.70649837 0.42724032 0.01585749 1 0 -0.503406 0 1.935764 0 0 -0.461773 0 2.150495 0 0 -0.480741 0 2.144241 0 -1.131719 0 -0.279437 -0.448732 0 2.154475 0 +O O101 1 0.27936058 0.57249406 0.48420982 1 0 -0.502824 0 1.938651 0 0 -0.461158 0 2.153512 0 0 -0.480091 0 2.147235 0 -1.133918 0 -0.279684 -0.448146 0 2.15752 0 +O O102 1 0.29352466 0.57276296 0.98414348 1 0 -0.503419 0 1.935913 0 0 -0.461832 0 2.150673 0 0 -0.480798 0 2.144409 0 -1.131881 0 -0.279466 -0.448795 0 2.154659 0 +O O103 1 0.72056460 0.42748631 0.51577473 1 0 -0.50283 0 1.938376 0 0 -0.461179 0 2.153356 0 0 -0.480129 0 2.147106 0 -1.133927 0 -0.279616 -0.448167 0 2.157359 0 +O O104 1 0.55148628 0.05105424 0.14839703 1 0 -0.491956 0 1.836988 0 0 -0.466261 0 2.076295 0 0 -0.485145 0 2.070909 0 -0.574635 0 -0.213656 -0.452436 0 2.079476 0 +O O105 1 0.50015929 0.94888946 0.35192112 1 0 -0.490872 0 1.835354 0 0 -0.466308 0 2.074947 0 0 -0.485249 0 2.069366 0 -0.569099 0 -0.212941 -0.45254 0 2.078153 0 +O O106 1 0.44850370 0.94895058 0.85160357 1 0 -0.491923 0 1.836992 0 0 -0.466208 0 2.076294 0 0 -0.485092 0 2.070909 0 -0.574446 0 -0.213572 -0.452382 0 2.079474 0 +O O107 1 0.49983331 0.05111306 0.64807796 1 0 -0.491054 0 1.835428 0 0 -0.46638 0 2.075043 0 0 -0.485319 0 2.069462 0 -0.569122 0 -0.212906 -0.452573 0 2.078218 0 +O O108 1 0.33774875 0.90648292 0.07728146 1 0 -0.458438 0 1.746499 0 0 -0.446941 0 1.959793 0 0 -0.46144 0 1.954299 0 -0.534399 0 -0.195686 -0.436523 0 1.963399 0 +O O109 1 0.43216569 0.09369301 0.42296956 1 0 -0.456993 0 1.747118 0 0 -0.446629 0 1.96041 0 0 -0.461202 0 1.954903 0 -0.537129 0 -0.195359 -0.436282 0 1.963982 0 +O O110 1 0.66225174 0.09352036 0.92271892 1 0 -0.458411 0 1.746323 0 0 -0.446989 0 1.959691 0 0 -0.461485 0 1.954194 0 -0.534494 0 -0.195776 -0.436569 0 1.963292 0 +O O111 1 0.56784906 0.90630874 0.57703590 1 0 -0.457241 0 1.746947 0 0 -0.446785 0 1.960287 0 0 -0.461359 0 1.954782 0 -0.537174 0 -0.195377 -0.43642 0 1.963877 0 +O O112 1 0.75676448 0.94965950 0.06901015 1 0 -0.448307 0 1.77656 0 0 -0.430808 0 2.000898 0 0 -0.44764 0 1.995995 0 -0.53516 0 -0.191577 -0.418608 0 2.00394 0 +O O113 1 0.80781490 0.05027197 0.43093579 1 0 -0.449355 0 1.781378 0 0 -0.430979 0 2.004188 0 0 -0.447954 0 1.999337 0 -0.523906 0 -0.191467 -0.418806 0 2.007164 0 +O O114 1 0.24323455 0.05034836 0.93099032 1 0 -0.448519 0 1.776457 0 0 -0.430845 0 2.00062 0 0 -0.447677 0 1.995716 0 -0.535188 0 -0.191634 -0.418646 0 2.003665 0 +O O115 1 0.19217681 0.94971374 0.56907433 1 0 -0.449627 0 1.781363 0 0 -0.431116 0 2.00416 0 0 -0.448091 0 1.999306 0 -0.523829 0 -0.191506 -0.418926 0 2.007159 0 diff --git a/qmof_database/relaxed_structures/qmof-06d4779.cif b/qmof_database/relaxed_structures/qmof-06d4779.cif new file mode 100644 index 0000000000000000000000000000000000000000..2dc47e535fb9b03a09d7f35d5a1252bddce29859 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-06d4779.cif @@ -0,0 +1,112 @@ +# generated using pymatgen +data_AlH24C45(BrO2)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.96824055 +_cell_length_b 23.50762829 +_cell_length_c 23.52659768 +_cell_angle_alpha 60.04202440 +_cell_angle_beta 86.91004351 +_cell_angle_gamma 86.57260657 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AlH24C45(BrO2)3 +_chemical_formula_sum 'Al1 H24 C45 Br3 O6' +_cell_volume 1897.29488522 +_cell_formula_units_Z 1 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Al Al0 1 0.98865652 0.49962980 0.50057665 1 2.505016 0 0.422604 1.601518 0 2.566044 0 +H H1 1 0.51339818 0.32174210 0.68056384 1 0.08096 0 0.10812 0.113181 0 0.98405 0 +H H2 1 0.51229265 0.25831945 0.80212709 1 0.061137 0 0.100293 0.097815 0 1.008325 0 +H H3 1 0.82359895 0.22598561 0.89183870 1 0.061642 0 0.099017 0.09668 0 1.00888 0 +H H4 1 0.83672974 0.16528963 0.01213862 1 0.093282 0 0.098332 0.097372 0 1.005675 0 +H H5 1 0.47601173 0.80494971 0.25432278 1 0.053641 0 0.100759 0.110979 0 1.014801 0 +H H6 1 0.23152980 0.89858301 0.22402709 1 0.054442 0 0.10071 0.101945 0 1.004152 0 +H H7 1 0.24454363 0.01824966 0.16455050 1 0.051946 0 0.099004 0.098275 0 1.008026 0 +H H8 1 0.52587840 0.10594828 0.10520228 1 0.04807 0 0.096786 0.09282 0 1.033845 0 +H H9 1 0.54906339 0.67880983 0.49631267 1 0.118734 0 0.108587 0.113985 0 0.986206 0 +H H10 1 0.54577333 0.80020248 0.43930453 1 0.051547 0 0.101034 0.099651 0 1.008575 0 +H H11 1 0.79860051 0.89131490 0.37898634 1 0.058509 0 0.099259 0.09729 0 1.011321 0 +H H12 1 0.81072636 0.01105444 0.31953272 1 0.051221 0 0.098978 0.098312 0 1.007624 0 +H H13 1 0.55552265 0.25444871 0.43920442 1 0.055312 0 0.100817 0.110626 0 1.014387 0 +H H14 1 0.26232486 0.22768282 0.38056010 1 0.038776 0 0.100505 0.101502 0 1.003716 0 +H H15 1 0.26026290 0.16737824 0.32075880 1 0.066439 0 0.099168 0.09836 0 1.005955 0 +H H16 1 0.54854965 0.10527564 0.28808770 1 0.016663 0 0.097166 0.093824 0 1.033419 0 +H H17 1 0.59366748 0.49736118 0.32239892 1 0.037735 0 0.108336 0.112512 0 0.986545 0 +H H18 1 0.58605268 0.44009924 0.25813119 1 0.01374 0 0.10062 0.098834 0 1.007162 0 +H H19 1 0.85507553 0.37677175 0.22336970 1 0.072193 0 0.099346 0.097206 0 1.009406 0 +H H20 1 0.85249206 0.31638499 0.16352805 1 0.064726 0 0.098402 0.097563 0 1.008541 0 +H H21 1 0.50690437 0.44031277 0.80554136 1 0.055098 0 0.10099 0.111275 0 1.011139 0 +H H22 1 0.20555135 0.37978030 0.89856461 1 0.04848 0 0.100258 0.100733 0 1.00212 0 +H H23 1 0.21968536 0.31916169 0.01879691 1 0.053281 0 0.098151 0.097023 0 1.007489 0 +H H24 1 0.54956269 0.28812780 0.10570323 1 0.017744 0 0.096823 0.092624 0 1.033163 0 +C C25 1 0.47835194 0.45080209 0.60139253 1 1.578018 0 0.277234 0.66943 0 4.057117 0 +C C26 1 0.52466871 0.44785861 0.45117611 1 1.580558 0 0.275922 0.667726 0 4.0583 0 +C C27 1 0.47536537 0.60045554 0.44825611 1 1.636918 0 0.276506 0.666855 0 4.057604 0 +C C28 1 0.50647661 0.34719039 0.70874379 1 0.057167 0 -0.078566 -0.072759 0 3.974127 0 +C C29 1 0.50999484 0.31185373 0.77685170 1 -0.06505 0 -0.092631 -0.139544 0 3.997317 0 +C C30 1 0.68416991 0.24618173 0.91940289 1 -0.129845 0 -0.09083 -0.125754 0 3.999886 0 +C C31 1 0.69134583 0.21176274 0.98754998 1 -0.085494 0 -0.091933 -0.125986 0 3.996346 0 +C C32 1 0.46095192 0.71034075 0.34071092 1 -0.093299 0 -0.005744 0.113359 0 3.934195 0 +C C33 1 0.47889267 0.77843796 0.30771301 1 0.004542 0 -0.097036 -0.188471 0 3.967154 0 +C C34 1 0.36764151 0.92262252 0.24471365 1 0.027265 0 -0.091159 -0.123919 0 3.99449 0 +C C35 1 0.37455273 0.99073979 0.21089603 1 -0.121524 0 -0.091148 -0.12525 0 3.996212 0 +C C36 1 0.48712947 0.41612218 0.67454971 1 0.00036 0 -0.011475 -0.07632 0 3.931836 0 +C C37 1 0.50610785 0.34446661 0.81329904 1 0.04234 0 -0.003538 0.087684 0 3.999751 0 +C C38 1 0.51442354 0.30782130 0.88560432 1 0.020775 0 -0.009112 0.059738 0 4.004694 0 +C C39 1 0.52963491 0.23751458 0.02490648 1 -0.031627 0 -0.008006 0.066644 0 3.997427 0 +C C40 1 0.53745529 0.20109813 0.09726113 1 0.020858 0 -0.007547 0.081301 0 4.024878 0 +C C41 1 0.53371872 0.13234654 0.13221270 1 0.030543 0 -0.088918 -0.177472 0 3.933683 0 +C C42 1 0.52642072 0.70744940 0.44316045 1 -0.073763 0 -0.077997 -0.07039 0 3.97459 0 +C C43 1 0.52932133 0.77552781 0.41079412 1 0.065979 0 -0.093142 -0.141524 0 3.99575 0 +C C44 1 0.66871742 0.91871062 0.33266600 1 -0.098863 0 -0.091127 -0.126454 0 3.999922 0 +C C45 1 0.67517405 0.98687588 0.29887885 1 -0.056205 0 -0.091427 -0.124879 0 3.996025 0 +C C46 1 0.54139445 0.34085101 0.44809898 1 -0.15248 0 -0.00649 0.112559 0 3.935517 0 +C C47 1 0.55157367 0.30794543 0.41261887 1 -0.011564 0 -0.097207 -0.189111 0 3.972143 0 +C C48 1 0.40011286 0.24680239 0.33363236 1 -0.049822 0 -0.091151 -0.123073 0 3.994285 0 +C C49 1 0.39923450 0.21249125 0.29975455 1 -0.002892 0 -0.091044 -0.124916 0 3.997268 0 +C C50 1 0.48609970 0.67344605 0.40915778 1 -0.018508 0 -0.011826 -0.078251 0 3.929138 0 +C C51 1 0.50753073 0.81250596 0.34206575 1 -0.04508 0 -0.002017 0.08977 0 3.995729 0 +C C52 1 0.51510487 0.88485964 0.30637036 1 0.012263 0 -0.009708 0.05911 0 4.001625 0 +C C53 1 0.52887653 0.02457212 0.23711015 1 0.006231 0 -0.007883 0.064007 0 3.996115 0 +C C54 1 0.53712029 0.09699641 0.20097578 1 0.009504 0 -0.007765 0.081123 0 4.022859 0 +C C55 1 0.54625990 0.13204637 0.23463443 1 -0.001748 0 -0.089467 -0.177504 0 3.931239 0 +C C56 1 0.58006211 0.44401134 0.34734460 1 -0.007295 0 -0.077468 -0.070361 0 3.9708 0 +C C57 1 0.57978502 0.41155945 0.31159351 1 0.062801 0 -0.092525 -0.138699 0 3.991796 0 +C C58 1 0.71693306 0.33158743 0.24453012 1 0.001367 0 -0.090928 -0.124642 0 3.999699 0 +C C59 1 0.71581127 0.29726515 0.21060660 1 -0.081382 0 -0.092261 -0.126225 0 3.996163 0 +C C60 1 0.48183079 0.44857195 0.71092005 1 -0.174393 0 -0.006817 0.110972 0 3.937725 0 +C C61 1 0.49616791 0.41346769 0.77906987 1 0.094772 0 -0.096229 -0.187362 0 3.966741 0 +C C62 1 0.35171720 0.33343230 0.92302452 1 -0.126291 0 -0.090268 -0.121886 0 3.992935 0 +C C63 1 0.35939402 0.29907828 0.99113658 1 0.04992 0 -0.091517 -0.126688 0 3.996434 0 +C C64 1 0.55238082 0.40952312 0.41612189 1 0.074554 0 -0.011662 -0.077718 0 3.929764 0 +C C65 1 0.56323391 0.34275679 0.34366389 1 0.008544 0 -0.002692 0.087681 0 3.998667 0 +C C66 1 0.55974292 0.30706441 0.30694895 1 -0.007623 0 -0.009052 0.058461 0 4.003353 0 +C C67 1 0.55698024 0.23694362 0.23741762 1 -0.070974 0 -0.008343 0.063357 0 3.999606 0 +C C68 1 0.55125259 0.20080834 0.20113951 1 -0.048059 0 -0.006622 0.0832 0 4.024615 0 +C C69 1 0.54655493 0.23462783 0.13240047 1 -0.001474 0 -0.089858 -0.17962 0 3.934905 0 +Br Br70 1 0.53892252 0.28884469 0.54127842 1 -0.045952 0 0.014436 -0.076743 0 1.468036 0 +Br Br71 1 0.48014789 0.54188939 0.66888200 1 -0.048715 0 0.014583 -0.076518 0 1.466255 0 +Br Br72 1 0.42505779 0.66998027 0.28857815 1 -0.058128 0 0.014955 -0.076254 0 1.471041 0 +O O73 1 0.24422568 0.57231234 0.43724712 1 -1.242466 0 -0.231773 -0.589854 0 2.411465 0 +O O74 1 0.22984396 0.49022847 0.57354783 1 -1.248622 0 -0.230677 -0.588313 0 2.395178 0 +O O75 1 0.27601004 0.43668775 0.49136204 1 -1.253703 0 -0.232423 -0.594766 0 2.414168 0 +O O76 1 0.69846402 0.57108502 0.49183226 1 -1.260727 0 -0.238272 -0.601352 0 2.378855 0 +O O77 1 0.74591054 0.49037906 0.43717743 1 -1.244158 0 -0.235775 -0.591041 0 2.354809 0 +O O78 1 0.72052804 0.43678757 0.57206671 1 -1.257889 0 -0.236642 -0.595262 0 2.365998 0 diff --git a/qmof_database/relaxed_structures/qmof-09f8fe4.cif b/qmof_database/relaxed_structures/qmof-09f8fe4.cif new file mode 100644 index 0000000000000000000000000000000000000000..5cc5f8c431f9031dfc549132a721ebde7ae8a302 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-09f8fe4.cif @@ -0,0 +1,135 @@ +# generated using pymatgen +data_MnH18C21(NO2)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.49981525 +_cell_length_b 10.20613245 +_cell_length_c 11.07907568 +_cell_angle_alpha 77.80797383 +_cell_angle_beta 83.43097042 +_cell_angle_gamma 65.47832464 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural MnH18C21(NO2)2 +_chemical_formula_sum 'Mn2 H36 C42 N4 O8' +_cell_volume 954.82502045 +_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 +Mn Mn0 1 0.46745197 0.86060298 0.38262289 1 1.094269 -4.786903 1.863958 -4.66 0.920822 -4.698309 2.379419 -4.505 0.980585 -4.755533 2.307415 -4.58 0.60685 0.874529 -4.633551 2.433934 -4.426 +Mn Mn1 1 0.53255082 0.13939754 0.61737705 1 1.094277 4.786904 1.863917 4.66 0.920818 4.698316 2.379395 4.505 0.980581 4.755539 2.307394 4.58 0.606846 0.874556 4.633561 2.433841 4.426 +H H2 1 0.41159211 0.42585135 0.41656100 1 0.115543 -0.00015 0.963657 0.0 0.12066 -9.5e-05 1.035892 0.0 0.125002 -0.000109 1.031825 0.0 0.110683 0.117357 -4e-05 1.039085 0.0 +H H3 1 0.58840952 0.57414697 0.58344491 1 0.115526 0.000155 0.963718 0.0 0.12065 9.6e-05 1.035942 0.0 0.124992 0.000109 1.031876 0.0 0.110697 0.117346 4e-05 1.039145 0.0 +H H4 1 0.31081885 0.25844174 0.12728256 1 0.096545 0.000247 0.972403 0.0 0.105335 0.000193 1.04076 0.0 0.108798 0.000201 1.03826 0.0 0.101072 0.102837 0.000154 1.042368 0.0 +H H5 1 0.68917585 0.74156327 0.87272192 1 0.096571 -0.000238 0.972443 0.0 0.105366 -0.000193 1.040764 0.0 0.108841 -0.000201 1.038248 0.0 0.101125 0.102875 -0.000154 1.042367 0.0 +H H6 1 0.33552952 0.68028946 0.04899877 1 0.097902 0.000124 0.948838 0.0 0.108323 -2.5e-05 1.012435 0.0 0.112019 1.4e-05 1.009732 0.0 0.102375 0.105465 -5.2e-05 1.014586 0.0 +H H7 1 0.66447596 0.31970984 0.95100653 1 0.097914 -0.000121 0.948797 0.0 0.108306 2.5e-05 1.012428 0.0 0.112001 -1.4e-05 1.009728 0.0 0.102365 0.105446 5.3e-05 1.014578 0.0 +H H8 1 0.33806883 0.38511768 0.90564611 1 0.115289 -0.000128 0.946254 0.0 0.137435 -0.00017 1.004447 0.0 0.138408 -0.000173 1.005543 0.0 0.092957 0.136538 -0.000166 1.004008 0.0 +H H9 1 0.66193117 0.61488723 0.09435510 1 0.115301 0.000119 0.94618 0.0 0.137447 0.00017 1.004389 0.0 0.138413 0.000172 1.005493 0.0 0.092928 0.136548 0.000166 1.003953 0.0 +H H10 1 0.30727892 0.57259966 0.87858354 1 0.110475 3.4e-05 0.958446 0.0 0.130271 2.6e-05 1.021061 0.0 0.131215 2.3e-05 1.022613 0.0 0.090777 0.129532 2e-05 1.020168 0.0 +H H11 1 0.69272264 0.42740409 0.12142044 1 0.110438 -3.8e-05 0.958558 0.0 0.130274 -2.6e-05 1.021089 0.0 0.131207 -2.3e-05 1.02267 0.0 0.090762 0.129535 -2e-05 1.020191 0.0 +H H12 1 0.15264489 0.51849962 0.93334853 1 0.099646 4e-05 0.948897 0.0 0.121605 -6e-06 1.012668 0.0 0.122743 1.1e-05 1.012751 0.0 0.087629 0.121389 -2.9e-05 1.01127 0.0 +H H13 1 0.84735517 0.48150525 0.06665539 1 0.099648 -3.7e-05 0.948863 0.0 0.121593 6e-06 1.01265 0.0 0.122733 -1.2e-05 1.01273 0.0 0.087632 0.121375 2.9e-05 1.011251 0.0 +H H14 1 0.20433324 0.07582117 0.53393495 1 0.082206 -0.000545 0.970206 0.0 0.087871 -0.000959 1.038113 0.0 0.090538 -0.000825 1.035832 0.0 0.11555 0.086105 -0.001065 1.039351 0.0 +H H15 1 0.79566756 0.92418159 0.46606208 1 0.082195 0.000525 0.970272 0.0 0.087895 0.000959 1.038142 0.0 0.090563 0.000825 1.035862 0.0 0.115558 0.086124 0.001065 1.039386 0.0 +H H16 1 0.00048963 0.07609623 0.69738613 1 0.109564 -0.000354 0.945753 0.0 0.120415 -0.000405 1.004754 0.0 0.123368 -0.000347 1.004762 0.0 0.106992 0.118475 -0.000438 1.004559 0.0 +H H17 1 0.99951526 0.92390427 0.30261089 1 0.109571 0.000354 0.945753 0.0 0.120431 0.000405 1.00474 0.0 0.123385 0.000348 1.004739 0.0 0.107004 0.118492 0.000438 1.004541 0.0 +H H18 1 0.13610311 0.61832222 0.68958143 1 0.10405 -0.000246 0.947476 0.0 0.117061 -0.000265 1.002883 0.0 0.119839 -0.000214 1.00266 0.0 0.106917 0.114907 -0.000314 1.003498 0.0 +H H19 1 0.86389396 0.38168176 0.31041215 1 0.104037 0.000223 0.947688 0.0 0.117028 0.000265 1.003096 0.0 0.119808 0.000214 1.002873 0.0 0.106907 0.114875 0.000314 1.003709 0.0 +H H20 1 0.33145228 0.63677267 0.52652521 1 0.085497 -1e-05 0.969191 0.0 0.091199 -0.000241 1.037313 0.0 0.093751 -0.000177 1.034868 0.0 0.116889 0.089425 -0.00034 1.03894 -0.001 +H H21 1 0.66854656 0.36323232 0.47347160 1 0.085475 1e-05 0.969082 0.0 0.091172 0.000241 1.037221 0.0 0.093727 0.000177 1.03477 0.0 0.116869 0.089396 0.00034 1.03885 0.001 +H H22 1 0.82326592 0.92116686 0.78869855 1 0.110805 -0.00044 0.946826 0.0 0.126553 -0.000421 1.008548 0.0 0.128286 -0.000445 1.007662 0.0 0.10581 0.125099 -0.000421 1.00966 0.0 +H H23 1 0.17673336 0.07883164 0.21129675 1 0.110829 0.000429 0.946776 0.0 0.126515 0.000421 1.008557 0.0 0.128257 0.000445 1.007666 0.0 0.1058 0.125063 0.000421 1.009666 0.0 +H H24 1 0.93163534 0.73017292 0.82915379 1 0.070021 -9e-06 0.947132 0.0 0.087051 -6e-06 1.009932 0.0 0.087876 -3e-06 1.009919 0.0 0.090018 0.086609 -1.3e-05 1.009462 0.0 +H H25 1 0.06836500 0.26982557 0.17084050 1 0.070035 2e-06 0.947182 0.0 0.087051 6e-06 1.009949 0.0 0.087883 3e-06 1.009939 0.0 0.090034 0.086609 1.3e-05 1.009478 0.0 +H H26 1 0.99118318 0.96902766 0.91412249 1 0.084479 -4.1e-05 0.950267 0.0 0.102232 -8.6e-05 1.011954 0.0 0.102994 -7.8e-05 1.012549 0.0 0.098482 0.101765 -0.00012 1.011211 0.0 +H H27 1 0.00880931 0.03097206 0.08587692 1 0.084469 7.1e-05 0.950305 0.0 0.102194 8.6e-05 1.012 0.0 0.102961 7.8e-05 1.012595 0.0 0.098482 0.101725 0.00012 1.011256 0.0 +H H28 1 0.10047115 0.77948402 0.96043489 1 0.075012 2e-06 0.958817 0.0 0.09319 -1.6e-05 1.020939 0.0 0.09385 -1.4e-05 1.021334 0.0 0.092775 0.092581 -2.2e-05 1.020844 0.0 +H H29 1 0.89952729 0.22051665 0.03956189 1 0.075055 2.7e-05 0.958764 0.0 0.093191 1.6e-05 1.020898 0.0 0.093858 1.4e-05 1.021291 0.0 0.092794 0.09258 2.2e-05 1.020801 0.0 +H H30 1 0.49728800 0.04793450 0.13035320 1 0.072136 6.8e-05 0.975179 0.0 0.078193 -0.000198 1.045482 0.0 0.080408 -0.00011 1.043633 0.0 0.113892 0.076839 -0.000294 1.046281 -0.001 +H H31 1 0.50270923 0.95205861 0.86964515 1 0.072023 -7.3e-05 0.975259 0.0 0.078084 0.000198 1.045566 0.0 0.080298 0.00011 1.043713 0.0 0.113852 0.076724 0.000294 1.046374 0.001 +H H32 1 0.68428066 0.05656378 0.95283235 1 0.1267 -0.000429 0.978399 0.0 0.134758 -0.000439 1.040834 0.0 0.138917 -0.000439 1.038944 0.0 0.107554 0.131654 -0.000447 1.042518 0.0 +H H33 1 0.31571617 0.94343041 0.04716764 1 0.126687 0.00043 0.97843 0.0 0.134765 0.000439 1.040821 0.0 0.138877 0.00044 1.039005 0.0 0.107547 0.131661 0.000447 1.0425 0.0 +H H34 1 0.02350669 0.66300554 0.15602011 1 0.104529 -0.000211 0.970955 0.0 0.113944 -0.000251 1.032598 0.0 0.115991 -0.000196 1.034061 0.0 0.102432 0.112942 -0.000316 1.030768 0.0 +H H35 1 0.97649249 0.33699074 0.84398014 1 0.104492 0.000206 0.970909 0.0 0.113898 0.000251 1.032581 0.0 0.115945 0.000196 1.034044 0.0 0.102401 0.112893 0.000316 1.030749 0.0 +H H36 1 0.82093530 0.67199380 0.32415696 1 0.08259 -3.2e-05 0.917238 0.0 0.094497 -0.000407 0.97251 0.0 0.097306 -0.000258 0.969842 0.0 0.122268 0.09235 -0.000593 0.974663 0.0 +H H37 1 0.17906389 0.32800248 0.67584418 1 0.082614 2.2e-05 0.917245 0.0 0.094493 0.000407 0.972543 0.0 0.097301 0.000258 0.969878 0.0 0.122276 0.092349 0.000593 0.974702 0.0 +C C38 1 0.37760542 0.56414386 0.23629427 1 -0.055385 0.002236 3.781929 0.002 -0.029593 0.001764 4.018051 0.002 -0.03652 0.001921 4.038944 0.002 -0.018842 -0.026122 0.000788 4.005057 0.001 +C C39 1 0.62239534 0.43585665 0.76371132 1 -0.055321 -0.002177 3.781759 -0.002 -0.029538 -0.001763 4.017879 -0.002 -0.03647 -0.001926 4.038777 -0.002 -0.01882 -0.026058 -0.000788 4.00487 -0.001 +C C40 1 0.38504492 0.43866028 0.32059879 1 -0.082766 0.000724 3.700289 0.0 -0.121972 0.001148 3.949315 0.001 -0.119707 0.000503 3.967584 0.0 -0.080765 -0.124094 -0.001268 3.938817 -0.001 +C C41 1 0.61495469 0.56134029 0.67940329 1 -0.082749 -0.000801 3.700142 -0.001 -0.12196 -0.00115 3.949167 -0.001 -0.119695 -0.00049 3.967437 0.0 -0.080773 -0.124081 0.001268 3.938673 0.001 +C C42 1 0.35924270 0.32902385 0.28144452 1 -0.071268 7e-05 3.792468 0.0 -0.045229 0.000134 4.029146 0.0 -0.054434 0.000299 4.051568 0.0 -0.02311 -0.039674 -0.000753 4.015541 -0.001 +C C43 1 0.64075349 0.67098004 0.71855911 1 -0.071409 -7e-06 3.792506 0.0 -0.045374 -0.000131 4.029205 0.0 -0.054583 -0.000307 4.051627 0.0 -0.023206 -0.039831 0.000753 4.015622 0.001 +C C44 1 0.32801054 0.34566502 0.15721786 1 -0.12973 -0.002586 3.702051 -0.002 -0.163826 -0.003207 3.946359 -0.002 -0.162075 -0.00264 3.964071 -0.002 -0.089111 -0.164077 -0.000173 3.933499 0.0 +C C45 1 0.67199039 0.65433766 0.84278639 1 -0.129666 0.002511 3.702092 0.002 -0.163772 0.003207 3.946408 0.002 -0.162026 0.002646 3.964108 0.002 -0.08906 -0.164026 0.000173 3.933557 0.0 +C C46 1 0.31706423 0.47177592 0.07188296 1 0.125386 0.001034 3.781956 0.001 0.155576 0.000266 4.022877 0.001 0.154408 0.000539 4.046487 0.001 -0.014569 0.155943 -0.000197 4.006585 0.0 +C C47 1 0.68293497 0.52822574 0.92811987 1 0.125357 -0.000987 3.782072 -0.001 0.155587 -0.000267 4.022919 -0.001 0.154419 -0.000541 4.046529 -0.001 -0.014594 0.155951 0.000197 4.006625 0.0 +C C48 1 0.34121903 0.58122942 0.11322544 1 -0.124169 -0.003031 3.693109 -0.003 -0.157992 -0.003749 3.940735 -0.003 -0.156297 -0.003028 3.957498 -0.002 -0.084178 -0.158426 -0.000688 3.92946 -0.001 +C C49 1 0.65878232 0.41877218 0.88677807 1 -0.124211 0.002981 3.693148 0.003 -0.158013 0.003748 3.940741 0.003 -0.156318 0.00303 3.957506 0.002 -0.084174 -0.158444 0.000688 3.929459 0.001 +C C50 1 0.41100414 0.67806057 0.27837154 1 0.6205 -0.004055 3.933013 -0.002 0.573244 -0.007901 4.223354 -0.005 0.606756 -0.006405 4.218455 -0.004 0.200367 0.550626 -0.009703 4.224731 -0.006 +C C51 1 0.58899883 0.32194212 0.72162707 1 0.620548 0.004035 3.932644 0.002 0.573311 0.007902 4.222952 0.005 0.606821 0.006402 4.218055 0.004 0.200364 0.550694 0.009702 4.224331 0.006 +C C52 1 0.36677993 0.19447084 0.37125503 1 0.674176 0.004728 3.861691 0.004 0.618042 0.005584 4.1536 0.005 0.657114 0.00404 4.142795 0.004 0.225595 0.589506 0.008055 4.161244 0.007 +C C53 1 0.63322307 0.80552644 0.62874370 1 0.674351 -0.004748 3.861731 -0.004 0.618226 -0.005585 4.153634 -0.005 0.657299 -0.004043 4.142827 -0.004 0.225682 0.589678 -0.008056 4.161298 -0.007 +C C54 1 0.27743024 0.48821922 0.94046320 1 -0.339338 -0.000148 3.736337 0.0 -0.422324 -4.9e-05 3.976623 0.0 -0.424977 -5.3e-05 3.987635 0.0 -0.243263 -0.420384 7e-06 3.968904 0.0 +C C55 1 0.72257023 0.51178457 0.05953999 1 -0.33933 0.000169 3.736385 0.0 -0.422322 5e-05 3.976631 0.0 -0.424973 5.4e-05 3.987644 0.0 -0.243242 -0.420381 -7e-06 3.968908 0.0 +C C56 1 0.18391418 0.97705694 0.57025440 1 0.12769 -0.003197 3.710617 -0.003 0.097897 -0.005121 3.965913 -0.004 0.10487 -0.004449 3.985266 -0.004 0.045948 0.093423 -0.00579 3.952398 -0.005 +C C57 1 0.81609025 0.02294466 0.42974156 1 0.127668 0.003257 3.710572 0.003 0.097824 0.005122 3.965876 0.004 0.104797 0.004454 3.985231 0.004 0.045911 0.093346 0.005791 3.952366 0.005 +C C58 1 0.07217096 0.97571227 0.66258507 1 -0.171327 0.001303 3.699731 0.001 -0.188821 0.000724 3.94679 0.001 -0.197437 0.001137 3.969341 0.001 -0.085942 -0.183295 0.00047 3.931897 0.0 +C C59 1 0.92783094 0.02429045 0.33741365 1 -0.171391 -0.001292 3.699835 -0.001 -0.188905 -0.000723 3.946914 -0.001 -0.197522 -0.001142 3.969466 -0.001 -0.085982 -0.183381 -0.00047 3.93203 0.0 +C C60 1 0.05211223 0.84558790 0.70971491 1 0.162719 -0.002649 3.717068 -0.002 0.17852 -0.003817 3.953901 -0.003 0.183923 -0.003425 3.976124 -0.003 0.015184 0.174818 -0.004605 3.939046 -0.004 +C C61 1 0.94789243 0.15441045 0.29028073 1 0.162794 0.002584 3.71708 0.002 0.178624 0.003819 3.953808 0.003 0.184041 0.00343 3.976031 0.003 0.015217 0.174928 0.004605 3.938947 0.004 +C C62 1 0.14557819 0.72302497 0.65740565 1 -0.182945 0.001213 3.729804 0.001 -0.196608 0.000628 3.969511 0.0 -0.205543 0.001075 3.991843 0.001 -0.087667 -0.19082 0.000406 3.954783 0.0 +C C63 1 0.85441696 0.27698123 0.34258862 1 -0.183013 -0.001108 3.730005 -0.001 -0.196665 -0.000629 3.969667 0.0 -0.205599 -0.00108 3.991993 -0.001 -0.087688 -0.190881 -0.000406 3.95494 0.0 +C C64 1 0.25492844 0.73271532 0.56522536 1 0.128704 -0.002633 3.718141 -0.003 0.100259 -0.004258 3.967967 -0.004 0.107499 -0.003717 3.98748 -0.003 0.046318 0.095585 -0.005241 3.954433 -0.004 +C C65 1 0.74507362 0.26728420 0.43476944 1 0.12878 0.002584 3.718319 0.003 0.100316 0.004258 3.968135 0.004 0.107555 0.00372 3.987649 0.003 0.046359 0.095632 0.005241 3.954602 0.004 +C C66 1 0.93881172 0.83719224 0.81401999 1 -0.161144 -0.000144 3.677062 0.0 -0.204686 -0.000548 3.925308 0.0 -0.206295 -0.000448 3.936493 0.0 -0.15758 -0.203461 -0.000482 3.917866 0.0 +C C67 1 0.06118925 0.16280731 0.18597402 1 -0.161238 0.000205 3.677315 0.0 -0.204731 0.000547 3.925465 0.0 -0.20637 0.00045 3.936698 0.0 -0.157646 -0.203511 0.000482 3.918022 0.0 +C C68 1 0.98460265 0.86151770 0.93396058 1 -0.154391 -0.000168 3.684805 0.0 -0.198177 -0.000407 3.931994 0.0 -0.199301 -0.000312 3.943206 0.0 -0.156563 -0.197319 -0.000387 3.924339 0.0 +C C69 1 0.01539347 0.13848085 0.06603775 1 -0.15442 4.3e-05 3.684938 0.0 -0.198094 0.000409 3.931987 0.0 -0.199226 0.000311 3.943223 0.0 -0.156538 -0.197233 0.000388 3.924324 0.0 +C C70 1 0.61503394 0.96443721 0.13129502 1 0.128509 -0.002025 3.725226 -0.002 0.099728 -0.003636 3.975546 -0.003 0.106246 -0.003112 3.995699 -0.003 0.047031 0.095634 -0.004336 3.961124 -0.004 +C C71 1 0.38496098 0.03555917 0.86870657 1 0.128774 0.002054 3.725269 0.002 0.099975 0.003634 3.975569 0.003 0.106499 0.003111 3.99571 0.003 0.04715 0.095887 0.004335 3.961153 0.004 +C C72 1 0.71926008 0.96864040 0.03344648 1 -0.186595 0.000843 3.692909 0.001 -0.201975 0.000516 3.936084 0.0 -0.211115 0.00086 3.957794 0.001 -0.089037 -0.196476 0.000347 3.921985 0.0 +C C73 1 0.28073841 0.03135485 0.96655133 1 -0.186763 -0.000862 3.693112 -0.001 -0.202129 -0.000515 3.936302 0.0 -0.211248 -0.00086 3.95803 -0.001 -0.089082 -0.196633 -0.000347 3.922205 0.0 +C C74 1 0.87009680 0.85911926 0.03914547 1 0.154053 -0.001838 3.720347 -0.002 0.170838 -0.002829 3.957195 -0.002 0.175953 -0.002524 3.979523 -0.002 0.011667 0.167324 -0.003705 3.942423 -0.003 +C C75 1 0.12990260 0.14087916 0.96085615 1 0.154154 0.001842 3.720336 0.002 0.170859 0.002827 3.957222 0.002 0.175981 0.002524 3.979541 0.002 0.011646 0.167345 0.003705 3.942444 0.003 +C C76 1 0.90750691 0.75018334 0.14555023 1 -0.190774 0.000733 3.723193 0.001 -0.205617 0.000298 3.967186 0.0 -0.213971 0.000645 3.989298 0.0 -0.090197 -0.199754 0.000162 3.951555 0.0 +C C77 1 0.09249227 0.24981294 0.85445001 1 -0.190747 -0.00074 3.723019 -0.001 -0.205558 -0.000297 3.967025 0.0 -0.213909 -0.000645 3.989135 0.0 -0.090155 -0.199686 -0.000162 3.951387 0.0 +C C78 1 0.79571431 0.75452889 0.23969814 1 0.132216 -0.002204 3.72313 -0.002 0.102242 -0.003882 3.977271 -0.003 0.109758 -0.00323 3.994847 -0.003 0.052663 0.096993 -0.004857 3.965425 -0.004 +C C79 1 0.20428336 0.24546852 0.76030205 1 0.132183 0.002252 3.723085 0.002 0.102211 0.00388 3.977218 0.003 0.109729 0.003231 3.994794 0.003 0.052636 0.09695 0.004857 3.96539 0.004 +N N80 1 0.27569765 0.85737661 0.52198589 1 -0.346149 -0.025634 3.236318 -0.013 -0.275518 -0.029211 3.511339 -0.012 -0.297156 -0.026392 3.529209 -0.01 -0.321254 -0.259911 -0.031897 3.498966 -0.014 +N N81 1 0.72430272 0.14262724 0.47801188 1 -0.346088 0.025628 3.236235 0.013 -0.275415 0.029208 3.511216 0.012 -0.297053 0.026386 3.529087 0.01 -0.321216 -0.259806 0.031895 3.498834 0.014 +N N82 1 0.65121426 0.85953597 0.23333292 1 -0.329437 -0.025285 3.247192 -0.014 -0.26086 -0.028758 3.51959 -0.014 -0.280718 -0.026082 3.536523 -0.012 -0.318082 -0.246396 -0.031402 3.507621 -0.017 +N N83 1 0.34878448 0.14046141 0.76666716 1 -0.329486 0.025266 3.247116 0.014 -0.260865 0.028759 3.519474 0.014 -0.280724 0.026081 3.536408 0.012 -0.318072 -0.246412 0.031399 3.507525 0.017 +O O84 1 0.34216361 0.81257132 0.23033841 1 -0.635289 -0.021324 1.939325 -0.016 -0.581192 -0.029241 2.181158 -0.022 -0.608548 -0.025672 2.171604 -0.019 -0.314604 -0.560469 -0.032654 2.186573 -0.025 +O O85 1 0.65783953 0.18742588 0.76966755 1 -0.635366 0.021327 1.938937 0.016 -0.581273 0.02924 2.180754 0.022 -0.60864 0.025671 2.171204 0.019 -0.314621 -0.560554 0.032654 2.186173 0.025 +O O86 1 0.50826183 0.63574888 0.36445191 1 -0.63506 -0.029766 1.969909 -0.022 -0.573448 -0.034379 2.221274 -0.024 -0.604171 -0.030764 2.211183 -0.02 -0.315445 -0.550572 -0.038956 2.226643 -0.028 +O O87 1 0.49174918 0.36424708 0.63554982 1 -0.635033 0.029784 1.970056 0.022 -0.573401 0.034375 2.221376 0.024 -0.604122 0.030763 2.211286 0.02 -0.31542 -0.550533 0.038951 2.226748 0.028 +O O88 1 0.37000193 0.19309332 0.48643890 1 -0.6559 0.03085 2.093174 0.014 -0.591542 0.036216 2.380147 0.014 -0.621861 0.033099 2.361224 0.012 -0.319317 -0.568459 0.040014 2.392683 0.018 +O O89 1 0.63000050 0.80690286 0.51356282 1 -0.655978 -0.03085 2.093265 -0.014 -0.591601 -0.036214 2.380224 -0.014 -0.621921 -0.033103 2.361303 -0.012 -0.319359 -0.568509 -0.040013 2.392768 -0.018 +O O90 1 0.36644277 0.08831532 0.32790143 1 -0.639529 -0.026495 2.096464 -0.01 -0.568382 -0.028696 2.372574 -0.007 -0.59828 -0.027483 2.355931 -0.006 -0.307157 -0.546537 -0.029809 2.384779 -0.007 +O O91 1 0.63355811 0.91168201 0.67209843 1 -0.63957 0.02651 2.096327 0.01 -0.568485 0.028694 2.37251 0.007 -0.598386 0.027486 2.355873 0.006 -0.307206 -0.546626 0.02981 2.384709 0.007 diff --git a/qmof_database/relaxed_structures/qmof-0af2d05.cif b/qmof_database/relaxed_structures/qmof-0af2d05.cif new file mode 100644 index 0000000000000000000000000000000000000000..44fe0b09493fd1aac67fe760a4812ccb069e2fd8 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-0af2d05.cif @@ -0,0 +1,155 @@ +# generated using pymatgen +data_HgH9C12I2N2Cl +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.80417993 +_cell_length_b 16.95269393 +_cell_length_c 18.12450581 +_cell_angle_alpha 89.99959574 +_cell_angle_beta 90.00054575 +_cell_angle_gamma 89.99999329 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural HgH9C12I2N2Cl +_chemical_formula_sum 'Hg4 H36 C48 I8 N8 Cl4' +_cell_volume 1476.12847830 +_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 +Hg Hg0 1 0.00173265 0.85863971 0.52232868 1 0 0.517163 0 2.191592 0 0 0.403195 0 2.679233 0 0 0.445627 0 2.656837 0 0 0.351261 0.375007 0 2.694434 0 +Hg Hg1 1 0.49827273 0.14135856 0.02232631 1 0 0.517153 0 2.191531 0 0 0.403181 0 2.679149 0 0 0.445608 0 2.656755 0 0 0.351247 0.374998 0 2.694353 0 +Hg Hg2 1 0.50172148 0.64135818 0.47767227 1 0 0.517121 0 2.191559 0 0 0.403139 0 2.679187 0 0 0.44557 0 2.656789 0 0 0.351241 0.374961 0 2.694366 0 +Hg Hg3 1 0.99826459 0.35864485 0.97766925 1 0 0.517147 0 2.191565 0 0 0.403179 0 2.679198 0 0 0.445611 0 2.6568 0 0 0.35128 0.374994 0 2.694401 0 +H H4 1 0.63281294 0.01282119 0.55758949 1 0 0.066733 0 0.986791 0 0 0.069968 0 1.063293 0 0 0.073266 0 1.059696 0 0 0.091482 0.067514 0 1.06604 0 +H H5 1 0.86719578 0.98717501 0.05758622 1 0 0.066794 0 0.986825 0 0 0.070028 0 1.063338 0 0 0.073327 0 1.059741 0 0 0.091516 0.067579 0 1.066088 0 +H H6 1 0.13281295 0.48717339 0.44241451 1 0 0.066789 0 0.986834 0 0 0.070031 0 1.063311 0 0 0.073328 0 1.059716 0 0 0.091528 0.067568 0 1.066063 0 +H H7 1 0.36719891 0.51282757 0.94241070 1 0 0.066815 0 0.986759 0 0 0.070037 0 1.063275 0 0 0.073334 0 1.05968 0 0 0.091524 0.06757 0 1.066032 0 +H H8 1 0.27375177 0.10438207 0.50534896 1 0 0.111709 0 0.968986 0 0 0.120064 0 1.034982 0 0 0.123556 0 1.033628 0 0 0.107817 0.117579 0 1.036119 0 +H H9 1 0.22625301 0.89561574 0.00534813 1 0 0.111732 0 0.968969 0 0 0.120052 0 1.035008 0 0 0.123544 0 1.033654 0 0 0.107795 0.117564 0 1.036148 0 +H H10 1 0.77375573 0.39561309 0.49465374 1 0 0.111689 0 0.969073 0 0 0.119998 0 1.035134 0 0 0.123487 0 1.033784 0 0 0.107803 0.11751 0 1.036273 0 +H H11 1 0.72626007 0.60438567 0.99465284 1 0 0.111708 0 0.969036 0 0 0.120009 0 1.035078 0 0 0.123502 0 1.033721 0 0 0.107776 0.117521 0 1.036215 0 +H H12 1 0.37678538 0.98552600 0.29616590 1 0 0.108036 0 0.964251 0 0 0.119411 0 1.02484 0 0 0.123286 0 1.022825 0 0 0.093505 0.116629 0 1.026463 0 +H H13 1 0.12323590 0.01447608 0.79616582 1 0 0.108005 0 0.964209 0 0 0.119345 0 1.024842 0 0 0.123246 0 1.022799 0 0 0.093485 0.116568 0 1.026452 0 +H H14 1 0.87675722 0.51447894 0.70383326 1 0 0.10796 0 0.964189 0 0 0.119317 0 1.02482 0 0 0.123212 0 1.022782 0 0 0.093473 0.116539 0 1.026438 0 +H H15 1 0.62322335 0.48552204 0.20383319 1 0 0.108 0 0.964199 0 0 0.11937 0 1.024807 0 0 0.123249 0 1.022788 0 0 0.093495 0.116591 0 1.026429 0 +H H16 1 0.72532670 0.89799395 0.35716084 1 0 0.064967 0 0.98538 0 0 0.068489 0 1.063303 0 0 0.071726 0 1.059641 0 0 0.090951 0.066116 0 1.066016 0 +H H17 1 0.77470091 0.10201058 0.85715893 1 0 0.064979 0 0.985441 0 0 0.068515 0 1.063335 0 0 0.071749 0 1.059681 0 0 0.090993 0.06616 0 1.066006 0 +H H18 1 0.22529636 0.60201219 0.64283903 1 0 0.064927 0 0.985493 0 0 0.068471 0 1.063382 0 0 0.071705 0 1.059728 0 0 0.090982 0.066114 0 1.066063 0 +H H19 1 0.27468413 0.39799165 0.14283716 1 0 0.064966 0 0.98546 0 0 0.0685 0 1.063347 0 0 0.071734 0 1.059691 0 0 0.090974 0.06614 0 1.066029 0 +H H20 1 0.05573805 0.09739811 0.30288801 1 0 0.057866 0 0.95003 0 0 0.067072 0 1.020768 0 0 0.071234 0 1.015887 0 0 0.098829 0.064021 0 1.024441 0 +H H21 1 0.44426473 0.90260273 0.80288793 1 0 0.057908 0 0.950003 0 0 0.067131 0 1.020724 0 0 0.071293 0 1.015843 0 0 0.098829 0.064083 0 1.024394 0 +H H22 1 0.55572625 0.40260413 0.69711193 1 0 0.057858 0 0.949821 0 0 0.067048 0 1.020588 0 0 0.071212 0 1.015707 0 0 0.098763 0.064 0 1.024257 0 +H H23 1 0.94426449 0.59739808 0.19711360 1 0 0.05784 0 0.950034 0 0 0.067054 0 1.020772 0 0 0.071212 0 1.015896 0 0 0.098816 0.064005 0 1.02444 0 +H H24 1 0.73290801 0.16108312 0.25983260 1 0 0.093856 0 0.976921 0 0 0.102624 0 1.044328 0 0 0.105752 0 1.042163 0 0 0.088823 0.100304 0 1.046083 0 +H H25 1 0.76708494 0.83891803 0.75983248 1 0 0.093934 0 0.976914 0 0 0.102704 0 1.044324 0 0 0.105831 0 1.04216 0 0 0.088878 0.100384 0 1.046078 0 +H H26 1 0.23290605 0.33891735 0.74016669 1 0 0.093873 0 0.976946 0 0 0.102636 0 1.044343 0 0 0.105759 0 1.042183 0 0 0.088826 0.100315 0 1.046101 0 +H H27 1 0.26709244 0.66108221 0.24016915 1 0 0.09395 0 0.976947 0 0 0.102718 0 1.044351 0 0 0.105837 0 1.042197 0 0 0.088911 0.100399 0 1.046107 0 +H H28 1 0.37745224 0.25540517 0.21916039 1 0 0.099765 0 0.976331 0 0 0.106122 0 1.047654 0 0 0.109485 0 1.04533 0 0 0.083084 0.103616 0 1.04951 0 +H H29 1 0.12253926 0.74459691 0.71916051 1 0 0.099706 0 0.976395 0 0 0.106069 0 1.047722 0 0 0.109432 0 1.0454 0 0 0.083059 0.103562 0 1.049577 0 +H H30 1 0.87745383 0.24459470 0.78083928 1 0 0.099688 0 0.976421 0 0 0.106062 0 1.04773 0 0 0.109426 0 1.045404 0 0 0.083038 0.103553 0 1.049588 0 +H H31 1 0.62254195 0.75540452 0.28084130 1 0 0.099739 0 0.97638 0 0 0.106102 0 1.047696 0 0 0.109466 0 1.045371 0 0 0.083085 0.103597 0 1.049554 0 +H H32 1 0.34586485 0.35584383 0.43801399 1 0 0.106123 0 0.960351 0 0 0.113548 0 1.02876 0 0 0.116432 0 1.026986 0 0 0.100892 0.111472 0 1.030093 0 +H H33 1 0.15413853 0.64415245 0.93801264 1 0 0.106168 0 0.960243 0 0 0.113562 0 1.028688 0 0 0.116446 0 1.026914 0 0 0.100887 0.111487 0 1.030022 0 +H H34 1 0.84585873 0.14415486 0.56198615 1 0 0.106128 0 0.960347 0 0 0.113551 0 1.028748 0 0 0.116436 0 1.026974 0 0 0.100874 0.111476 0 1.030081 0 +H H35 1 0.65413349 0.85584484 0.06198760 1 0 0.106159 0 0.960364 0 0 0.113605 0 1.028738 0 0 0.116491 0 1.026961 0 0 0.100898 0.111527 0 1.030075 0 +H H36 1 0.70057546 0.25973917 0.47961589 1 0 0.10289 0 0.970365 0 0 0.110136 0 1.040148 0 0 0.113113 0 1.038448 0 0 0.103797 0.107933 0 1.041567 0 +H H37 1 0.79942317 0.74025617 0.97961484 1 0 0.102869 0 0.970421 0 0 0.110166 0 1.040125 0 0 0.113126 0 1.038446 0 0 0.103785 0.107971 0 1.041536 0 +H H38 1 0.20056576 0.24025953 0.52038497 1 0 0.102881 0 0.970395 0 0 0.110127 0 1.040175 0 0 0.11311 0 1.038468 0 0 0.103783 0.107923 0 1.041597 0 +H H39 1 0.29942706 0.75973875 0.02038522 1 0 0.102912 0 0.970348 0 0 0.110156 0 1.040123 0 0 0.113141 0 1.038415 0 0 0.103821 0.107956 0 1.041538 0 +C C40 1 0.56898625 0.00912229 0.49987033 1 0 0.109819 0 3.739291 0 0 0.083343 0 3.989951 0 0 0.090242 0 4.007696 0 0 0.030344 0.078922 0 3.977832 0 +C C41 1 0.93101933 0.99087585 0.99987019 1 0 0.109668 0 3.739277 0 0 0.083137 0 3.989967 0 0 0.090034 0 4.007712 0 0 0.03026 0.078708 0 3.97786 0 +C C42 1 0.06898205 0.49087524 0.50013074 1 0 0.109662 0 3.739297 0 0 0.083161 0 3.989966 0 0 0.090058 0 4.007709 0 0 0.030282 0.078746 0 3.977852 0 +C C43 1 0.43102254 0.50912556 0.00012910 1 0 0.109615 0 3.739518 0 0 0.083135 0 3.990172 0 0 0.090035 0 4.007914 0 0 0.030257 0.078719 0 3.978061 0 +C C44 1 0.37052315 0.05968310 0.47082526 1 0 -0.127435 0 3.66882 0 0 -0.147718 0 3.912767 0 0 -0.153791 0 3.93179 0 0 -0.079139 -0.143888 0 3.900055 0 +C C45 1 0.12948972 0.94031469 0.97082467 1 0 -0.127439 0 3.668858 0 0 -0.147705 0 3.912814 0 0 -0.153775 0 3.931835 0 0 -0.079121 -0.143872 0 3.900106 0 +C C46 1 0.87051583 0.44031323 0.52917549 1 0 -0.127288 0 3.668848 0 0 -0.147589 0 3.9128 0 0 -0.153647 0 3.931824 0 0 -0.079101 -0.143752 0 3.900081 0 +C C47 1 0.62948981 0.55968732 0.02917495 1 0 -0.127385 0 3.668888 0 0 -0.147655 0 3.912817 0 0 -0.15371 0 3.931848 0 0 -0.079106 -0.143818 0 3.900093 0 +C C48 1 0.29418414 0.05246979 0.39635695 1 0 0.096738 0 3.770167 0 0 0.11201 0 4.002503 0 0 0.115387 0 4.023853 0 0 0.00713 0.109941 0 3.987791 0 +C C49 1 0.20582818 0.94753094 0.89635761 1 0 0.096643 0 3.770273 0 0 0.111944 0 4.002568 0 0 0.115318 0 4.023921 0 0 0.007044 0.109876 0 3.987849 0 +C C50 1 0.79416904 0.44753127 0.60364471 1 0 0.096535 0 3.770329 0 0 0.111894 0 4.002548 0 0 0.115242 0 4.023934 0 0 0.007027 0.109824 0 3.987833 0 +C C51 1 0.70582257 0.55246930 0.10364497 1 0 0.096661 0 3.770314 0 0 0.112029 0 4.002516 0 0 0.115361 0 4.023921 0 0 0.007056 0.109958 0 3.987804 0 +C C52 1 0.42622877 0.99373096 0.35438711 1 0 -0.152342 0 3.68593 0 0 -0.1702 0 3.92915 0 0 -0.177725 0 3.949409 0 0 -0.085545 -0.165221 0 3.915441 0 +C C53 1 0.07378832 0.00627126 0.85438696 1 0 -0.152212 0 3.68587 0 0 -0.170045 0 3.929064 0 0 -0.177587 0 3.949308 0 0 -0.085502 -0.165073 0 3.915356 0 +C C54 1 0.92621313 0.50627103 0.64561218 1 0 -0.152101 0 3.685933 0 0 -0.169979 0 3.929132 0 0 -0.177508 0 3.949384 0 0 -0.085488 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3.927823 0 0 0.09211 0 3.939599 0 0 0.071486 0.080126 0 3.919645 0 +C C62 1 0.58552841 0.39580780 0.63710649 1 0 0.116351 0 3.671415 0 0 0.085011 0 3.927847 0 0 0.092221 0 3.939627 0 0 0.071598 0.080236 0 3.919672 0 +C C63 1 0.91446230 0.60419192 0.13711025 1 0 0.116383 0 3.671462 0 0 0.084991 0 3.927944 0 0 0.092215 0 3.939724 0 0 0.071466 0.080219 0 3.919763 0 +C C64 1 0.74953303 0.20474832 0.37305488 1 0 0.185459 0 3.837952 0 0 0.189939 0 4.082098 0 0 0.19251 0 4.107353 0 0 0.081704 0.188295 0 4.064743 0 +C C65 1 0.75046600 0.79525079 0.87305500 1 0 0.185564 0 3.837964 0 0 0.190028 0 4.082134 0 0 0.192602 0 4.107384 0 0 0.081733 0.18839 0 4.064772 0 +C C66 1 0.24952500 0.29525097 0.62694500 1 0 0.185475 0 3.838017 0 0 0.189959 0 4.082151 0 0 0.192532 0 4.107405 0 0 0.081681 0.188316 0 4.064796 0 +C C67 1 0.25047366 0.70474768 0.12694548 1 0 0.185469 0 3.838132 0 0 0.189965 0 4.082256 0 0 0.192536 0 4.10751 0 0 0.081689 0.188322 0 4.0649 0 +C C68 1 0.65393165 0.20390802 0.29953993 1 0 -0.122348 0 3.715903 0 0 -0.138479 0 3.957492 0 0 -0.142499 0 3.98053 0 0 -0.091631 -0.135716 0 3.941739 0 +C C69 1 0.84606687 0.79609164 0.79953919 1 0 -0.122538 0 3.715997 0 0 -0.138674 0 3.957596 0 0 -0.142694 0 3.980635 0 0 -0.091713 -0.135914 0 3.941844 0 +C C70 1 0.15392621 0.29609186 0.70046026 1 0 -0.122465 0 3.715899 0 0 -0.138593 0 3.957499 0 0 -0.14261 0 3.980538 0 0 -0.09164 -0.135831 0 3.941748 0 +C C71 1 0.34607504 0.70390623 0.20046154 1 0 -0.122524 0 3.716025 0 0 -0.138671 0 3.957628 0 0 -0.142687 0 3.98067 0 0 -0.091758 -0.135906 0 3.941882 0 +C C72 1 0.45263152 0.25718048 0.27588092 1 0 -0.12688 0 3.769968 0 0 -0.146106 0 4.017095 0 0 -0.149762 0 4.039794 0 0 -0.104195 -0.14335 0 4.001587 0 +C C73 1 0.04735990 0.74282116 0.77588141 1 0 -0.126754 0 3.770093 0 0 -0.145978 0 4.017199 0 0 -0.149636 0 4.039899 0 0 -0.104178 -0.143231 0 4.001693 0 +C C74 1 0.95262903 0.24281880 0.72411838 1 0 -0.126733 0 3.76994 0 0 -0.145977 0 4.017102 0 0 -0.149633 0 4.039801 0 0 -0.104156 -0.143228 0 4.001604 0 +C C75 1 0.54736891 0.75717967 0.22411910 1 0 -0.126867 0 3.770082 0 0 -0.146091 0 4.017234 0 0 -0.149744 0 4.039933 0 0 -0.104212 -0.143347 0 4.00174 0 +C C76 1 0.34611474 0.31264699 0.32558016 1 0 0.142274 0 3.790226 0 0 0.154018 0 4.051319 0 0 0.156292 0 4.074778 0 0 0.012052 0.152268 0 4.035335 0 +C C77 1 0.15388260 0.68735250 0.82557964 1 0 0.142221 0 3.790201 0 0 0.153951 0 4.05131 0 0 0.156225 0 4.074767 0 0 0.01205 0.152206 0 4.035322 0 +C C78 1 0.84611050 0.18735229 0.67442052 1 0 0.142283 0 3.790168 0 0 0.153994 0 4.051287 0 0 0.156264 0 4.07475 0 0 0.012032 0.152236 0 4.035317 0 +C C79 1 0.65388777 0.81264656 0.17442170 1 0 0.14234 0 3.790159 0 0 0.154054 0 4.051279 0 0 0.15632 0 4.074747 0 0 0.012053 0.152304 0 4.035298 0 +C C80 1 0.43352533 0.31374624 0.39901290 1 0 -0.129728 0 3.76599 0 0 -0.152602 0 4.020905 0 0 -0.155067 0 4.041274 0 0 -0.099728 -0.150788 0 4.007042 0 +C C81 1 0.06647043 0.68625151 0.89901215 1 0 -0.129725 0 3.765917 0 0 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+I I88 1 0.11500704 0.93855691 0.64717997 1 0 -0.334154 0 1.193174 0 0 -0.301526 0 1.543218 0 0 -0.317904 0 1.525137 0 0 -0.163553 -0.290813 0 1.55671 0 +I I89 1 0.38499650 0.06144335 0.14717893 1 0 -0.334154 0 1.193123 0 0 -0.301531 0 1.543155 0 0 -0.317902 0 1.525061 0 0 -0.163552 -0.290808 0 1.556656 0 +I I90 1 0.61500813 0.56143861 0.35282237 1 0 -0.33412 0 1.193093 0 0 -0.301506 0 1.543145 0 0 -0.317872 0 1.525043 0 0 -0.163558 -0.290819 0 1.556668 0 +I I91 1 0.88497978 0.43856478 0.85281634 1 0 -0.334155 0 1.193119 0 0 -0.301526 0 1.543164 0 0 -0.317908 0 1.525092 0 0 -0.163559 -0.290811 0 1.55665 0 +I I92 1 0.12920494 0.77015099 0.40163619 1 0 -0.287502 0 1.407772 0 0 -0.241171 0 1.80262 0 0 -0.262009 0 1.784718 0 0 -0.119688 -0.227083 0 1.815415 0 +I I93 1 0.37078467 0.22985029 0.90163479 1 0 -0.287486 0 1.40772 0 0 -0.24117 0 1.802592 0 0 -0.26199 0 1.784662 0 0 -0.119679 -0.227075 0 1.815387 0 +I I94 1 0.62920009 0.72985102 0.59836288 1 0 -0.287491 0 1.407751 0 0 -0.241179 0 1.802623 0 0 -0.262003 0 1.784703 0 0 -0.119689 -0.22711 0 1.815447 0 +I I95 1 0.87079758 0.27015194 0.09835933 1 0 -0.287483 0 1.407789 0 0 -0.241169 0 1.802651 0 0 -0.261997 0 1.784736 0 0 -0.119686 -0.227129 0 1.815548 0 +N N96 1 0.69063579 0.95216076 0.45937913 1 0 -0.293954 0 3.265736 0 0 -0.216103 0 3.524791 0 0 -0.237103 0 3.548233 0 0 -0.320828 -0.201816 0 3.508454 0 +N N97 1 0.80937877 0.04783945 0.95937546 1 0 -0.293799 0 3.265812 0 0 -0.215884 0 3.524811 0 0 -0.236883 0 3.548259 0 0 -0.320723 -0.201603 0 3.508486 0 +N N98 1 0.19061851 0.54784007 0.54062285 1 0 -0.293823 0 3.265901 0 0 -0.215907 0 3.524872 0 0 -0.236908 0 3.548321 0 0 -0.320756 -0.201622 0 3.508528 0 +N N99 1 0.30937295 0.45216337 0.04061851 1 0 -0.293866 0 3.265794 0 0 -0.216023 0 3.524824 0 0 -0.237022 0 3.548268 0 0 -0.320791 -0.201736 0 3.508479 0 +N N100 1 0.95085824 0.15414739 0.40285805 1 0 -0.317191 0 3.101163 0 0 -0.278691 0 3.371613 0 0 -0.289835 0 3.389313 0 0 -0.299772 -0.271144 0 3.359465 0 +N N101 1 0.54914600 0.84585149 0.90285787 1 0 -0.317243 0 3.101217 0 0 -0.278745 0 3.371701 0 0 -0.28989 0 3.389402 0 0 -0.299818 -0.271199 0 3.359551 0 +N N102 1 0.45085124 0.34585484 0.59714346 1 0 -0.317194 0 3.101405 0 0 -0.278692 0 3.371835 0 0 -0.289835 0 3.389534 0 0 -0.29981 -0.271146 0 3.359686 0 +N N103 1 0.04914845 0.65414522 0.09714375 1 0 -0.317232 0 3.10142 0 0 -0.278708 0 3.371831 0 0 -0.289851 0 3.389522 0 0 -0.299764 -0.271161 0 3.359679 0 +Cl Cl104 1 0.09983494 0.38042690 0.29652449 1 0 -0.095848 0 1.384496 0 0 -0.070604 0 1.622035 0 0 -0.077463 0 1.620312 0 0 0.002299 -0.065286 0 1.623245 0 +Cl Cl105 1 0.40015930 0.61957282 0.79652449 1 0 -0.095828 0 1.384497 0 0 -0.070577 0 1.622035 0 0 -0.077432 0 1.620312 0 0 0.002303 -0.065264 0 1.623242 0 +Cl Cl106 1 0.59983797 0.11957122 0.70347501 1 0 -0.095816 0 1.38454 0 0 -0.07057 0 1.6221 0 0 -0.077425 0 1.620379 0 0 0.002322 -0.065255 0 1.623309 0 +Cl Cl107 1 0.90016132 0.88042682 0.20347638 1 0 -0.095815 0 1.384542 0 0 -0.070557 0 1.622083 0 0 -0.077411 0 1.620361 0 0 0.002343 -0.065242 0 1.623295 0 diff --git a/qmof_database/relaxed_structures/qmof-0b5d3a8.cif b/qmof_database/relaxed_structures/qmof-0b5d3a8.cif new file mode 100644 index 0000000000000000000000000000000000000000..50be245911b53f57277dac0c8a976226bba0f06a --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-0b5d3a8.cif @@ -0,0 +1,139 @@ +# generated using pymatgen +data_Ag3H22C11S3N7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.72988412 +_cell_length_b 9.65297990 +_cell_length_c 12.26373091 +_cell_angle_alpha 71.88481667 +_cell_angle_beta 75.58002170 +_cell_angle_gamma 82.38807837 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Ag3H22C11S3N7 +_chemical_formula_sum 'Ag6 H44 C22 S6 N14' +_cell_volume 949.58666833 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Ag Ag0 1 0.07588773 0.88320999 0.95323620 1 0 0.356854 0 1.716285 0 0 0.22845 0 2.19826 0 0 0.253829 0 2.152696 0 0 0.370957 0.211377 0 2.229212 0 +Ag Ag1 1 0.92411452 0.11679042 0.04676706 1 0 0.356877 0 1.716262 0 0 0.228475 0 2.198238 0 0 0.253854 0 2.152669 0 0 0.370938 0.211381 0 2.22922 0 +Ag Ag2 1 0.21846197 0.15067941 0.45541960 1 0 0.440409 0 1.720376 0 0 0.331354 0 2.205783 0 0 0.349373 0 2.163205 0 0 0.401066 0.319697 0 2.234259 0 +Ag Ag3 1 0.78153514 0.84932750 0.54458044 1 0 0.440363 0 1.720492 0 0 0.331323 0 2.205914 0 0 0.349339 0 2.163336 0 0 0.401079 0.319672 0 2.234374 0 +Ag Ag4 1 0.29096741 0.39674555 0.57063887 1 0 0.450875 0 1.658273 0 0 0.328236 0 2.142461 0 0 0.349752 0 2.099252 0 0 0.412967 0.313901 0 2.171335 0 +Ag Ag5 1 0.70903708 0.60325701 0.42936101 1 0 0.450849 0 1.658286 0 0 0.328187 0 2.1425 0 0 0.349702 0 2.099293 0 0 0.412962 0.313852 0 2.171374 0 +H H6 1 0.09801241 0.10137142 0.28496651 1 0 0.254242 0 0.970269 0 0 0.242487 0 1.040179 0 0 0.247224 0 1.038239 0 0 0.259428 0.239054 0 1.041671 0 +H H7 1 0.90198503 0.89863010 0.71503812 1 0 0.254288 0 0.970173 0 0 0.242537 0 1.040087 0 0 0.247273 0 1.038148 0 0 0.259479 0.239103 0 1.04158 0 +H H8 1 0.94559947 0.10542177 0.39362301 1 0 0.273063 0 0.953191 0 0 0.261184 0 1.019474 0 0 0.266482 0 1.015958 0 0 0.271102 0.257291 0 1.022115 0 +H H9 1 0.05439564 0.89457967 0.60637796 1 0 0.273043 0 0.953175 0 0 0.261174 0 1.019432 0 0 0.266472 0 1.015915 0 0 0.271089 0.257283 0 1.02207 0 +H H10 1 0.12146255 0.71695863 0.17954857 1 0 0.219457 0 0.97238 0 0 0.214392 0 1.029591 0 0 0.217831 0 1.029191 0 0 0.264888 0.211817 0 1.030272 0 +H H11 1 0.87854110 0.28303849 0.82045447 1 0 0.219464 0 0.972394 0 0 0.214399 0 1.029591 0 0 0.217839 0 1.029191 0 0 0.26492 0.211829 0 1.030258 0 +H H12 1 0.31866790 0.80196180 0.78378869 1 0 0.228892 0 0.945373 0 0 0.226995 0 0.995212 0 0 0.229816 0 0.995652 0 0 0.281971 0.225005 0 0.994952 0 +H H13 1 0.68133527 0.19804294 0.21621087 1 0 0.228947 0 0.945371 0 0 0.227062 0 0.995172 0 0 0.229883 0 0.995609 0 0 0.281984 0.225072 0 0.994912 0 +H H14 1 0.40042941 0.35987862 0.76756939 1 0 0.282509 0 0.945326 0 0 0.271591 0 1.005728 0 0 0.277296 0 1.002323 0 0 0.276953 0.267688 0 1.007817 0 +H H15 1 0.59956941 0.64012063 0.23243068 1 0 0.282495 0 0.945295 0 0 0.271579 0 1.005694 0 0 0.277283 0 1.002293 0 0 0.27694 0.267678 0 1.007783 0 +H H16 1 0.54798188 0.39938343 0.65059337 1 0 0.267508 0 0.950506 0 0 0.257592 0 1.014335 0 0 0.262347 0 1.011829 0 0 0.270535 0.25411 0 1.016273 0 +H H17 1 0.45201905 0.60061915 0.34940875 1 0 0.267517 0 0.950504 0 0 0.257609 0 1.014329 0 0 0.262364 0 1.011823 0 0 0.270558 0.254128 0 1.016265 0 +H H18 1 0.88411004 0.34545197 0.32898558 1 0 0.051079 0 0.941093 0 0 0.068884 0 1.008214 0 0 0.068838 0 1.008842 0 0 0.095016 0.068958 0 1.00763 0 +H H19 1 0.11588612 0.65455166 0.67101466 1 0 0.05104 0 0.941201 0 0 0.068855 0 1.008328 0 0 0.068807 0 1.008955 0 0 0.094996 0.068929 0 1.007743 0 +H H20 1 0.94461867 0.29137779 0.19795526 1 0 0.029458 0 0.945341 0 0 0.048658 0 1.015254 0 0 0.049121 0 1.014428 0 0 0.083697 0.048241 0 1.015932 0 +H H21 1 0.05537768 0.70862259 0.80204740 1 0 0.029428 0 0.94535 0 0 0.048663 0 1.015238 0 0 0.049126 0 1.014411 0 0 0.083676 0.048244 0 1.015916 0 +H H22 1 0.22527298 0.36312384 0.18634763 1 0 0.067405 0 0.953123 0 0 0.082615 0 1.021416 0 0 0.083503 0 1.021565 0 0 0.08402 0.081799 0 1.021668 0 +H H23 1 0.77472354 0.63687432 0.81365393 1 0 0.067375 0 0.953097 0 0 0.08259 0 1.021387 0 0 0.083481 0 1.021535 0 0 0.084039 0.081774 0 1.021637 0 +H H24 1 0.13480511 0.44669843 0.29856866 1 0 0.071288 0 0.95184 0 0 0.087492 0 1.019314 0 0 0.087822 0 1.019891 0 0 0.083851 0.087196 0 1.018955 0 +H H25 1 0.86519369 0.55330083 0.70143223 1 0 0.0713 0 0.95186 0 0 0.087526 0 1.019295 0 0 0.087858 0 1.019873 0 0 0.083878 0.087229 0 1.018935 0 +H H26 1 0.07406076 0.52171204 0.05044711 1 0 0.053894 0 0.944127 0 0 0.072054 0 1.009371 0 0 0.071981 0 1.010223 0 0 0.096739 0.072105 0 1.008775 0 +H H27 1 0.92593916 0.47828831 0.94955331 1 0 0.05388 0 0.944144 0 0 0.072066 0 1.009375 0 0 0.071992 0 1.01023 0 0 0.096736 0.072116 0 1.008781 0 +H H28 1 0.93655448 0.58008237 0.16183606 1 0 0.055753 0 0.943332 0 0 0.072484 0 1.012525 0 0 0.07272 0 1.012497 0 0 0.096163 0.072354 0 1.012628 0 +H H29 1 0.06344418 0.41991907 0.83816429 1 0 0.055756 0 0.943335 0 0 0.072494 0 1.012535 0 0 0.072734 0 1.012504 0 0 0.096165 0.072365 0 1.012635 0 +H H30 1 0.37305141 0.56053365 0.11894846 1 0 0.056703 0 0.940909 0 0 0.077156 0 1.001646 0 0 0.076975 0 1.002452 0 0 0.097109 0.077334 0 1.000901 0 +H H31 1 0.62694764 0.43946229 0.88105078 1 0 0.05669 0 0.940896 0 0 0.07713 0 1.001649 0 0 0.076953 0 1.002459 0 0 0.097075 0.077301 0 1.000909 0 +H H32 1 0.37387539 0.75202305 0.08147995 1 0 0.058671 0 0.96335 0 0 0.073768 0 1.032201 0 0 0.074095 0 1.032454 0 0 0.097582 0.073467 0 1.032184 0 +H H33 1 0.62612718 0.24797295 0.91852193 1 0 0.058677 0 0.963328 0 0 0.073786 0 1.032155 0 0 0.074117 0 1.032409 0 0 0.09758 0.073483 0 1.032135 0 +H H34 1 0.50089700 0.64690064 0.91504257 1 0 0.055989 0 0.948071 0 0 0.073537 0 1.016894 0 0 0.073173 0 1.01797 0 0 0.096283 0.073647 0 1.016396 0 +H H35 1 0.49910197 0.35309641 0.08495722 1 0 0.056001 0 0.948115 0 0 0.07355 0 1.016924 0 0 0.073187 0 1.018 0 0 0.09628 0.07366 0 1.016424 0 +H H36 1 0.31577365 0.58615069 0.92035433 1 0 0.072085 0 0.946174 0 0 0.087585 0 1.01354 0 0 0.088328 0 1.01282 0 0 0.101457 0.086862 0 1.014223 0 +H H37 1 0.68422378 0.41385181 0.07964434 1 0 0.072118 0 0.946171 0 0 0.087605 0 1.013543 0 0 0.088348 0 1.012825 0 0 0.101443 0.08688 0 1.014226 0 +H H38 1 0.56067073 0.88480888 0.78793847 1 0 0.038062 0 0.945928 0 0 0.05148 0 1.024234 0 0 0.052075 0 1.023494 0 0 0.083935 0.050961 0 1.025001 0 +H H39 1 0.43933393 0.11519050 0.21206708 1 0 0.038059 0 0.945937 0 0 0.051463 0 1.024263 0 0 0.052057 0 1.023524 0 0 0.083948 0.050947 0 1.025025 0 +H H40 1 0.46204838 0.93150686 0.91815894 1 0 0.055368 0 0.945545 0 0 0.071631 0 1.012533 0 0 0.071451 0 1.013978 0 0 0.093407 0.071674 0 1.01172 0 +H H41 1 0.53795143 0.06849466 0.08184528 1 0 0.055284 0 0.945666 0 0 0.071566 0 1.012639 0 0 0.071385 0 1.014083 0 0 0.093361 0.07161 0 1.011825 0 +H H42 1 0.28380731 0.11251538 0.81480027 1 0 0.062779 0 0.963654 0 0 0.078905 0 1.035925 0 0 0.079524 0 1.03531 0 0 0.079887 0.078311 0 1.036599 0 +H H43 1 0.71619726 0.88748609 0.18519987 1 0 0.062752 0 0.963657 0 0 0.078905 0 1.03591 0 0 0.079523 0 1.035294 0 0 0.07987 0.078311 0 1.036587 0 +H H44 1 0.35972973 0.06233126 0.68336078 1 0 0.066332 0 0.960618 0 0 0.083431 0 1.02819 0 0 0.083523 0 1.028972 0 0 0.081986 0.083182 0 1.027946 0 +H H45 1 0.64027394 0.93766585 0.31664145 1 0 0.066413 0 0.960583 0 0 0.083482 0 1.028176 0 0 0.083574 0 1.028958 0 0 0.082 0.083234 0 1.027932 0 +H H46 1 0.57988531 0.16206954 0.79840476 1 0 0.03464 0 0.961317 0 0 0.05291 0 1.028174 0 0 0.052515 0 1.029557 0 0 0.085166 0.053156 0 1.027378 0 +H H47 1 0.42012032 0.83793407 0.20159221 1 0 0.034636 0 0.961306 0 0 0.052878 0 1.028203 0 0 0.052483 0 1.029585 0 0 0.085147 0.053125 0 1.027404 0 +H H48 1 0.61084292 0.16153677 0.65044119 1 0 0.059009 0 0.944177 0 0 0.078878 0 1.003761 0 0 0.078094 0 1.005808 0 0 0.097134 0.079387 0 1.00235 0 +H H49 1 0.38915924 0.83846574 0.34955666 1 0 0.058961 0 0.944278 0 0 0.078874 0 1.003814 0 0 0.078091 0 1.00586 0 0 0.097129 0.079384 0 1.0024 0 +C C50 1 0.98636775 0.30449044 0.27211007 1 0 0.093255 0 3.659591 0 0 0.040047 0 3.915432 0 0 0.043331 0 3.93142 0 0 -0.080921 0.037926 0 3.904378 0 +C C51 1 0.01362751 0.69550881 0.72789144 1 0 0.093269 0 3.659624 0 0 0.040007 0 3.915514 0 0 0.043296 0 3.931503 0 0 -0.080891 0.037884 0 3.904461 0 +C C52 1 0.11359177 0.41494092 0.22486733 1 0 -0.174375 0 3.691006 0 0 -0.211354 0 3.946482 0 0 -0.213419 0 3.96107 0 0 -0.17884 -0.209496 0 3.936189 0 +C C53 1 0.88640475 0.58505725 0.77513423 1 0 -0.174333 0 3.690983 0 0 -0.211297 0 3.94646 0 0 -0.213369 0 3.961062 0 0 -0.178886 -0.209438 0 3.936167 0 +C C54 1 0.06265468 0.54944278 0.13270909 1 0 0.032125 0 3.661844 0 0 -0.025088 0 3.921702 0 0 -0.021478 0 3.936228 0 0 -0.078443 -0.027232 0 3.911183 0 +C C55 1 0.93734523 0.45055758 0.86729214 1 0 0.032149 0 3.661835 0 0 -0.025134 0 3.921767 0 0 -0.021528 0 3.936298 0 0 -0.078448 -0.027278 0 3.911242 0 +C C56 1 0.32228645 0.66319057 0.06721872 1 0 0.015193 0 3.649628 0 0 -0.041599 0 3.904999 0 0 -0.037879 0 3.91764 0 0 -0.080401 -0.04389 0 3.89589 0 +C C57 1 0.67771607 0.33680646 0.93277964 1 0 0.015206 0 3.649595 0 0 -0.041552 0 3.904876 0 0 -0.037849 0 3.917545 0 0 -0.080347 -0.043831 0 3.895754 0 +C C58 1 0.37176402 0.67046723 0.93731027 1 0 0.000684 0 3.644512 0 0 -0.061885 0 3.90738 0 0 -0.058344 0 3.920773 0 0 -0.081878 -0.064136 0 3.897978 0 +C C59 1 0.62823709 0.32953311 0.06268913 1 0 0.000583 0 3.644628 0 0 -0.061979 0 3.907486 0 0 -0.058437 0 3.92089 0 0 -0.0819 -0.064228 0 3.898074 0 +C C60 1 0.44520478 0.92298280 0.83457968 1 0 0.033418 0 3.678854 0 0 -0.022672 0 3.935304 0 0 -0.019819 0 3.951386 0 0 -0.080642 -0.024577 0 3.924416 0 +C C61 1 0.55479866 0.07701760 0.16542257 1 0 0.033553 0 3.678912 0 0 -0.022544 0 3.935352 0 0 -0.019689 0 3.951431 0 0 -0.080584 -0.02445 0 3.924467 0 +C C62 1 0.39167233 0.07188546 0.76204762 1 0 -0.163285 0 3.691198 0 0 -0.199546 0 3.939255 0 0 -0.201406 0 3.954479 0 0 -0.178378 -0.198172 0 3.929054 0 +C C63 1 0.60833239 0.92811383 0.23795305 1 0 -0.163316 0 3.691099 0 0 -0.199559 0 3.939131 0 0 -0.201427 0 3.954368 0 0 -0.178375 -0.198185 0 3.928933 0 +C C64 1 0.52029846 0.17994217 0.72534271 1 0 0.087295 0 3.643603 0 0 0.03319 0 3.897433 0 0 0.036561 0 3.913545 0 0 -0.082061 0.03096 0 3.88616 0 +C C65 1 0.47970382 0.82005819 0.27465730 1 0 0.08727 0 3.643649 0 0 0.033146 0 3.897485 0 0 0.036517 0 3.913596 0 0 -0.08206 0.030917 0 3.886214 0 +C C66 1 0.59643025 0.17128937 0.42880789 1 0 0.28694 0 3.955102 0 0 0.27218 0 4.247885 0 0 0.291123 0 4.262574 0 0 0.149257 0.25927 0 4.237986 0 +C C67 1 0.40356232 0.82871528 0.57118944 1 0 0.28702 0 3.955127 0 0 0.272254 0 4.247897 0 0 0.291193 0 4.262586 0 0 0.149351 0.259343 0 4.237998 0 +C C68 1 0.91018462 0.33323069 0.58396743 1 0 0.301033 0 3.948846 0 0 0.28464 0 4.238054 0 0 0.304272 0 4.25309 0 0 0.152982 0.271176 0 4.228002 0 +C C69 1 0.08981036 0.66677196 0.41603978 1 0 0.301095 0 3.948903 0 0 0.284713 0 4.238079 0 0 0.304348 0 4.253112 0 0 0.153071 0.271248 0 4.228026 0 +C C70 1 0.74512924 0.79206662 0.99653337 1 0 0.253675 0 3.93901 0 0 0.24565 0 4.233707 0 0 0.261923 0 4.249131 0 0 0.136604 0.234432 0 4.224081 0 +C C71 1 0.25487122 0.20792506 0.00347243 1 0 0.253694 0 3.939192 0 0 0.245671 0 4.233881 0 0 0.261946 0 4.2493 0 0 0.136606 0.234454 0 4.224255 0 +S S72 1 0.46513061 0.29756105 0.37895952 1 0 -0.322608 0 2.427245 0 0 -0.277168 0 2.834275 0 0 -0.290021 0 2.815465 0 0 -0.142774 -0.268524 0 2.846645 0 +S S73 1 0.53486178 0.70244584 0.62104054 1 0 -0.322583 0 2.427046 0 0 -0.277128 0 2.834042 0 0 -0.289981 0 2.815236 0 0 -0.142794 -0.268483 0 2.846409 0 +S S74 1 0.04001489 0.21770491 0.64673674 1 0 -0.327805 0 2.390872 0 0 -0.280436 0 2.788558 0 0 -0.293533 0 2.769609 0 0 -0.138382 -0.271666 0 2.801514 0 +S S75 1 0.95998159 0.78229332 0.35326808 1 0 -0.327842 0 2.390969 0 0 -0.280475 0 2.788658 0 0 -0.293568 0 2.769702 0 0 -0.138418 -0.271703 0 2.801618 0 +S S76 1 0.81549184 0.95007974 0.91023243 1 0 -0.316129 0 2.484386 0 0 -0.265226 0 2.887464 0 0 -0.279945 0 2.872171 0 0 -0.145627 -0.255999 0 2.899089 0 +S S77 1 0.18450841 0.04991522 0.08977257 1 0 -0.316139 0 2.48442 0 0 -0.265221 0 2.887465 0 0 -0.279942 0 2.872173 0 0 -0.145609 -0.255995 0 2.899089 0 +N N78 1 0.04280044 0.16094114 0.34169888 1 0 -0.607551 0 3.168179 0 0 -0.545989 0 3.42192 0 0 -0.565354 0 3.423514 0 0 -0.644065 -0.532349 0 3.420464 0 +N N79 1 0.95719341 0.83906140 0.65830285 1 0 -0.607541 0 3.168059 0 0 -0.546031 0 3.421928 0 0 -0.565395 0 3.423517 0 0 -0.644097 -0.532393 0 3.420473 0 +N N80 1 0.14952740 0.68087833 0.10633334 1 0 -0.39211 0 3.263174 0 0 -0.314206 0 3.51283 0 0 -0.332561 0 3.526078 0 0 -0.500993 -0.301224 0 3.503355 0 +N N81 1 0.85047494 0.31912096 0.89366856 1 0 -0.392113 0 3.263167 0 0 -0.314193 0 3.512841 0 0 -0.332538 0 3.526088 0 0 -0.501009 -0.301211 0 3.503351 0 +N N82 1 0.32723797 0.81460507 0.86171063 1 0 -0.383869 0 3.27021 0 0 -0.29781 0 3.517099 0 0 -0.316638 0 3.530688 0 0 -0.499605 -0.28445 0 3.507082 0 +N N83 1 0.67276430 0.18539532 0.13829101 1 0 -0.383943 0 3.270313 0 0 -0.297911 0 3.517245 0 0 -0.316736 0 3.53083 0 0 -0.499619 -0.28455 0 3.50723 0 +N N84 1 0.45572189 0.33294216 0.69157119 1 0 -0.611241 0 3.207351 0 0 -0.543802 0 3.462329 0 0 -0.564924 0 3.464621 0 0 -0.646657 -0.528731 0 3.459888 0 +N N85 1 0.54427921 0.66705821 0.30842983 1 0 -0.611189 0 3.207318 0 0 -0.54375 0 3.462281 0 0 -0.564875 0 3.464571 0 0 -0.646651 -0.528681 0 3.45984 0 +N N86 1 0.69464595 0.08119380 0.46077743 1 0 -0.495862 0 2.914464 0 0 -0.440398 0 3.202826 0 0 -0.456411 0 3.206412 0 0 -0.389785 -0.429834 0 3.200551 0 +N N87 1 0.30535069 0.91880318 0.53921952 1 0 -0.495912 0 2.914567 0 0 -0.44044 0 3.2029 0 0 -0.456458 0 3.206504 0 0 -0.389835 -0.429877 0 3.200626 0 +N N88 1 0.81415377 0.41668334 0.54181380 1 0 -0.498008 0 3.004358 0 0 -0.435696 0 3.30991 0 0 -0.454053 0 3.313558 0 0 -0.405748 -0.423556 0 3.307638 0 +N N89 1 0.18584333 0.58332262 0.45819383 1 0 -0.498055 0 3.004489 0 0 -0.435752 0 3.310034 0 0 -0.454112 0 3.313679 0 0 -0.405798 -0.423612 0 3.307762 0 +N N90 1 0.69351812 0.67945271 0.05729584 1 0 -0.473096 0 2.661791 0 0 -0.436576 0 2.890405 0 0 -0.449098 0 2.900854 0 0 -0.346945 -0.428498 0 2.883847 0 +N N91 1 0.30648240 0.32053789 0.94271103 1 0 -0.47309 0 2.661897 0 0 -0.436609 0 2.890551 0 0 -0.449134 0 2.900998 0 0 -0.346975 -0.428531 0 2.883994 0 diff --git a/qmof_database/relaxed_structures/qmof-0cc0d1a.cif b/qmof_database/relaxed_structures/qmof-0cc0d1a.cif new file mode 100644 index 0000000000000000000000000000000000000000..8799eb8ff724c0da29ce6b68aa3f736f67d12332 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-0cc0d1a.cif @@ -0,0 +1,131 @@ +# generated using pymatgen +data_Al4H27C46IO20 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.74973848 +_cell_length_b 18.44264714 +_cell_length_c 20.44543412 +_cell_angle_alpha 72.32669179 +_cell_angle_beta 89.93844282 +_cell_angle_gamma 89.86264343 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Al4H27C46IO20 +_chemical_formula_sum 'Al4 H27 C46 I1 O20' +_cell_volume 2424.98125147 +_cell_formula_units_Z 1 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Al Al0 1 0.10116641 0.49993560 0.50042636 1 2.505187 0 0.408281 1.651036 0 2.567342 0 +Al Al1 1 0.60142292 0.50050933 0.49929169 1 2.504303 0 0.408346 1.649902 0 2.567395 0 +Al Al2 1 0.64423134 0.00034790 0.99907571 1 2.501562 0 0.407174 1.645066 0 2.575655 0 +Al Al3 1 0.14387025 0.99951637 0.00020332 1 2.502279 0 0.408076 1.647095 0 2.571448 0 +H H4 1 0.11533977 0.85093386 0.70703768 1 0.058442 0 0.100723 0.096159 0 0.989725 0 +H H5 1 0.97412744 0.67035650 0.86571567 1 0.043731 0 0.105306 0.100477 0 0.979414 0 +H H6 1 0.63222478 0.64670172 0.79547138 1 0.077896 0 0.104357 0.096274 0 0.999369 0 +H H7 1 0.54668571 0.80515063 0.75872232 1 0.075671 0 0.102241 0.096327 0 0.990846 0 +H H8 1 0.26019368 0.17183140 0.36336797 1 0.085794 0 0.106193 0.097918 0 0.983674 0 +H H9 1 0.60822756 0.14544047 0.29504024 1 0.09821 0 0.105538 0.101573 0 0.978777 0 +H H10 1 0.04483782 0.19680273 0.23899655 1 0.083483 0 0.107535 0.102676 0 0.98161 0 +H H11 1 0.13672040 0.35452925 0.20308217 1 0.093546 0 0.10913 0.11463 0 0.98097 0 +H H12 1 0.73462944 0.29096504 0.37342454 1 0.018871 0 0.088912 0.121508 0 1.007385 0 +H H13 1 0.86155775 0.21891887 0.34852055 1 0.012981 0 0.081011 0.099426 0 1.020155 0 +H H14 1 0.97693139 0.30797682 0.34006648 1 0.048042 0 0.08722 0.121163 0 1.031107 0 +H H15 1 0.85121792 0.30175970 0.22423993 1 0.028124 0 0.085662 0.073612 0 1.046044 0 +H H16 1 0.73415576 0.37470763 0.24923353 1 0.024213 0 0.097693 0.10108 0 0.963952 0 +H H17 1 0.58439687 0.92574639 0.64924631 1 0.008347 0 0.086031 0.10916 0 1.009335 0 +H H18 1 0.83701015 0.95108457 0.63413852 1 0.028189 0 0.087857 0.114148 0 1.000817 0 +H H19 1 0.67449227 0.96048955 0.56380148 1 0.038473 0 0.087811 0.113056 0 1.002472 0 +H H20 1 0.88434001 0.84333914 0.58160458 1 0.017929 0 0.094483 0.091264 0 0.96973 0 +H H21 1 0.63340224 0.81806302 0.59780367 1 0.047648 0 0.093494 0.089285 0 0.999395 0 +H H22 1 0.22982737 0.69781246 0.63125269 1 0.045699 0 0.087366 0.119191 0 1.016668 0 +H H23 1 0.35101579 0.77355358 0.65180786 1 0.018044 0 0.081238 0.100109 0 1.02908 0 +H H24 1 0.47451205 0.68522755 0.66320754 1 0.05604 0 0.086482 0.118583 0 1.036592 0 +H H25 1 0.35242351 0.69575630 0.77753355 1 0.02476 0 0.089194 0.076449 0 1.030888 0 +H H26 1 0.23338493 0.62041617 0.75666312 1 0.063784 0 0.097307 0.096331 0 0.963184 0 +H H27 1 0.35041017 0.59809990 0.49018318 1 0.622041 0 0.360659 0.441721 0 0.835441 0 +H H28 1 0.85142865 0.40146057 0.51232925 1 0.613669 0 0.360159 0.441289 0 0.836445 0 +H H29 1 0.39553232 0.90292605 0.00627026 1 0.639388 0 0.35994 0.441488 0 0.835307 0 +H H30 1 0.89434422 0.09718916 0.99307426 1 0.638461 0 0.360539 0.442449 0 0.834015 0 +C C31 1 0.35144589 0.42293521 0.42335323 1 1.66751 0 0.277596 0.723991 0 4.157877 0 +C C32 1 0.35263566 0.39565101 0.60500986 1 1.697876 0 0.278088 0.707697 0 4.170144 0 +C C33 1 0.84959208 0.57724578 0.57653160 1 1.660497 0 0.275011 0.723862 0 4.160516 0 +C C34 1 0.85226628 0.60450197 0.39459258 1 1.700648 0 0.278241 0.707011 0 4.171061 0 +C C35 1 0.85652762 0.66646955 0.33139568 1 0.120228 0 -0.003815 -0.148186 0 3.848388 0 +C C36 1 0.86711046 0.72028570 0.27891076 1 -0.272759 0 -0.005905 0.032749 0 4.2381 0 +C C37 1 0.87834870 0.77963550 0.22094604 1 -0.225681 0 -0.007313 0.028153 0 4.237022 0 +C C38 1 0.88890428 0.83354577 0.16851927 1 0.158672 0 -0.000659 -0.140445 0 3.840466 0 +C C39 1 0.81607223 0.79377683 0.68726826 1 0.015998 0 0.008289 0.098202 0 3.635231 0 +C C40 1 0.00720238 0.80519587 0.72636614 1 -0.045324 0 -0.073151 -0.150523 0 3.600979 0 +C C41 1 0.89535358 0.87743117 0.87753768 1 0.193995 0 -0.050574 -0.218972 0 3.998037 0 +C C42 1 0.84879880 0.62126501 0.62372483 1 0.19028 0 -0.046226 -0.223368 0 3.963241 0 +C C43 1 0.69133896 0.77983946 0.75486293 1 -0.03407 0 -0.070245 -0.11389 0 3.609625 0 +C C44 1 0.88228313 0.79329888 0.79425471 1 0.120034 0 0.006497 0.126077 0 3.8194 0 +C C45 1 0.73824264 0.69286219 0.77594201 1 -0.042203 0 -0.069722 -0.073327 0 3.660032 0 +C C46 1 0.86134296 0.70466695 0.70773940 1 0.092368 0 0.002676 0.036979 0 3.79032 0 +C C47 1 0.92870466 0.70489017 0.81433071 1 1.6e-05 0 -0.06667 -0.106684 0 3.609693 0 +C C48 1 0.05359421 0.71789248 0.74727929 1 0.026093 0 0.004953 0.098376 0 3.661881 0 +C C49 1 0.89163030 0.83835535 0.83902811 1 -0.475633 0 -0.023689 -0.027576 0 4.090112 0 +C C50 1 0.85182665 0.65962856 0.66295491 1 -0.48659 0 -0.016518 -0.007542 0 4.091589 0 +C C51 1 0.50247112 0.19205943 0.27549850 1 -0.076269 0 -0.067396 -0.103291 0 3.601699 0 +C C52 1 0.30973305 0.20595395 0.31243210 1 -0.040522 0 -0.066062 -0.075129 0 3.637166 0 +C C53 1 0.35085881 0.37830306 0.37646737 1 0.011193 0 -0.039866 -0.205868 0 3.955231 0 +C C54 1 0.39338737 0.12184118 0.12253628 1 0.204811 0 -0.040326 -0.197174 0 3.970869 0 +C C55 1 0.55424622 0.27888517 0.25545671 1 0.048801 0 0.002177 0.076636 0 3.651754 0 +C C56 1 0.35954357 0.29396622 0.29311740 1 0.102855 0 0.007055 0.084088 0 3.79031 0 +C C57 1 0.43218461 0.29311100 0.18761130 1 -0.147988 0 -0.029747 0.014069 0 3.536545 0 +C C58 1 0.38175593 0.20494933 0.20661398 1 0.141526 0 0.005442 0.108191 0 3.809493 0 +C C59 1 0.23966683 0.30742429 0.22390931 1 -0.012332 0 -0.070398 -0.099137 0 3.632969 0 +C C60 1 0.18967078 0.22072581 0.24436775 1 -0.027924 0 -0.066798 -0.069542 0 3.624899 0 +C C61 1 0.35147504 0.33940115 0.33775472 1 -0.291617 0 -0.019922 -0.023554 0 4.08362 0 +C C62 1 0.39075111 0.16005671 0.16174414 1 -0.472029 0 -0.029887 -0.032725 0 4.096556 0 +C C63 1 0.35695333 0.33379563 0.66828567 1 0.092951 0 -0.004958 -0.151017 0 3.848044 0 +C C64 1 0.36735228 0.28000630 0.72082946 1 -0.254926 0 -0.004889 0.035191 0 4.237809 0 +C C65 1 0.37831538 0.22060962 0.77877154 1 -0.235617 0 -0.007208 0.027972 0 4.23836 0 +C C66 1 0.38847795 0.16667279 0.83118240 1 0.176169 0 0.000223 -0.139469 0 3.841244 0 +C C67 1 0.39283963 0.10451305 0.89437533 1 1.701555 0 0.277563 0.704148 0 4.172796 0 +C C68 1 0.39374142 0.07721753 0.07572202 1 1.632075 0 0.278258 0.724159 0 4.150598 0 +C C69 1 0.89318927 0.89563525 0.10526731 1 1.697457 0 0.277209 0.703415 0 4.173516 0 +C C70 1 0.89538561 0.92240959 0.92383574 1 1.649523 0 0.276037 0.727003 0 4.15503 0 +C C71 1 0.75073775 0.31237402 0.26277611 1 0.008985 0 -0.166128 -0.158575 0 4.022357 0 +C C72 1 0.83599472 0.28060904 0.33517648 1 -0.044625 0 -0.244068 -0.340826 0 3.936832 0 +C C73 1 0.76025360 0.84322129 0.61684953 1 0.00407 0 -0.16139 -0.155915 0 4.018012 0 +C C74 1 0.71147121 0.92461575 0.61587599 1 -0.06438 0 -0.241208 -0.343802 0 3.980518 0 +C C75 1 0.24944894 0.68290232 0.74086570 1 -0.047364 0 -0.163623 -0.157115 0 4.023835 0 +C C76 1 0.33126698 0.71147529 0.66775568 1 -0.080188 0 -0.245766 -0.346692 0 3.944491 0 +I I77 1 0.52993760 0.36048608 0.08935987 1 0.048563 0 0.017533 -0.091156 0 1.213394 0 +O O78 1 0.52100742 0.41941535 0.57932988 1 -1.22842 0 -0.223892 -0.576693 0 2.286601 0 +O O79 1 0.18270625 0.43966608 0.44290943 1 -1.236548 0 -0.229955 -0.5872 0 2.279249 0 +O O80 1 0.02073921 0.58060502 0.42021708 1 -1.226743 0 -0.224256 -0.576648 0 2.287489 0 +O O81 1 0.18241510 0.41918581 0.58087181 1 -1.228104 0 -0.2254 -0.578118 0 2.279085 0 +O O82 1 0.01933169 0.55980606 0.55801849 1 -1.240657 0 -0.231377 -0.591178 0 2.277155 0 +O O83 1 0.52088754 0.44048828 0.44149585 1 -1.239505 0 -0.229649 -0.586989 0 2.27586 0 +O O84 1 0.35088209 0.54474153 0.49289124 1 -1.422224 0 -0.446465 -0.998357 0 2.184497 0 +O O85 1 0.68115846 0.56060548 0.55674369 1 -1.241023 0 -0.231534 -0.591126 0 2.280112 0 +O O86 1 0.68221308 0.58099121 0.41870101 1 -1.228898 0 -0.224236 -0.575453 0 2.278256 0 +O O87 1 0.85138898 0.45552629 0.50671302 1 -1.414065 0 -0.446159 -0.998364 0 2.186716 0 +O O88 1 0.22460700 0.05936928 0.05768061 1 -1.231479 0 -0.227564 -0.58393 0 2.281605 0 +O O89 1 0.56317928 0.08115275 0.91839798 1 -1.220322 0 -0.223474 -0.573211 0 2.278942 0 +O O90 1 0.72599485 0.94048350 0.94199609 1 -1.244503 0 -0.229462 -0.589501 0 2.283704 0 +O O91 1 0.56263491 0.06056600 0.05626155 1 -1.226558 0 -0.227501 -0.584839 0 2.284114 0 +O O92 1 0.72466792 0.91959160 0.07979885 1 -1.225732 0 -0.223352 -0.57354 0 2.284797 0 +O O93 1 0.22447579 0.08055351 0.91981524 1 -1.22533 0 -0.223261 -0.573504 0 2.284164 0 +O O94 1 0.39462705 0.95533654 0.00663485 1 -1.437741 0 -0.445819 -0.996309 0 2.181965 0 +O O95 1 0.06337249 0.91892401 0.08120515 1 -1.222872 0 -0.22418 -0.573432 0 2.278482 0 +O O96 1 0.06402165 0.93932431 0.94321202 1 -1.234353 0 -0.230962 -0.59166 0 2.283719 0 +O O97 1 0.89410310 0.04470819 0.99289769 1 -1.436434 0 -0.446183 -0.996861 0 2.181488 0 diff --git a/qmof_database/relaxed_structures/qmof-10609b1.cif b/qmof_database/relaxed_structures/qmof-10609b1.cif new file mode 100644 index 0000000000000000000000000000000000000000..c65cb6be965378a7cb30f45a0fc96b03352d15a7 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-10609b1.cif @@ -0,0 +1,105 @@ +# generated using pymatgen +data_Cd2H14C6NCl5O +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.69497011 +_cell_length_b 9.60751481 +_cell_length_c 11.38342037 +_cell_angle_alpha 76.05373815 +_cell_angle_beta 90.25431073 +_cell_angle_gamma 89.36180982 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cd2H14C6NCl5O +_chemical_formula_sum 'Cd4 H28 C12 N2 Cl10 O2' +_cell_volume 710.55763991 +_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 0.74325971 0.23311305 0.75934685 1 0 1.010023 0 1.912833 0 0 0.864143 0 2.371506 0 0 0.911907 0 2.327134 0 0 0.546244 0.829725 0 2.402335 0 +Cd Cd1 1 0.25673822 0.76688442 0.24065501 1 0 1.009988 0 1.91289 0 0 0.864112 0 2.371556 0 0 0.911869 0 2.327192 0 0 0.546235 0.829692 0 2.402389 0 +Cd Cd2 1 0.24559438 0.07580055 0.91779233 1 0 0.963774 0 2.024803 0 0 0.825523 0 2.484879 0 0 0.869032 0 2.445882 0 0 0.507256 0.794374 0 2.511893 0 +Cd Cd3 1 0.75440650 0.92419691 0.08220776 1 0 0.963816 0 2.024725 0 0 0.825568 0 2.484799 0 0 0.869077 0 2.445801 0 0 0.507279 0.79442 0 2.511815 0 +H H4 1 0.70492202 0.48698682 0.88619607 1 0 0.104285 0 0.952376 0 0 0.119556 0 1.012892 0 0 0.120822 0 1.012806 0 0 0.088015 0.118609 0 1.012986 0 +H H5 1 0.29507278 0.51301388 0.11379988 1 0 0.104229 0 0.952339 0 0 0.119525 0 1.012851 0 0 0.120793 0 1.012768 0 0 0.087998 0.118579 0 1.012946 0 +H H6 1 0.81609237 0.64117595 0.91485052 1 0 0.09166 0 0.947745 0 0 0.102458 0 1.020653 0 0 0.103721 0 1.02032 0 0 0.086827 0.101581 0 1.02091 0 +H H7 1 0.18390252 0.35882260 0.08514938 1 0 0.09169 0 0.947766 0 0 0.102475 0 1.020724 0 0 0.10374 0 1.020391 0 0 0.086842 0.101598 0 1.020981 0 +H H8 1 0.65133713 0.61577677 0.66681425 1 0 0.101351 0 0.904234 0 0 0.114775 0 0.964576 0 0 0.116075 0 0.964246 0 0 0.113252 0.1138 0 0.964793 0 +H H9 1 0.34866359 0.38422928 0.33318145 1 0 0.101342 0 0.904287 0 0 0.114783 0 0.964611 0 0 0.116083 0 0.96428 0 0 0.113241 0.113808 0 0.96483 0 +H H10 1 0.54277122 0.71363789 0.76616243 1 0 0.085659 0 0.930067 0 0 0.101179 0 0.990057 0 0 0.101998 0 0.990146 0 0 0.108833 0.100521 0 0.990088 0 +H H11 1 0.45722954 0.28636709 0.23383526 1 0 0.085726 0 0.930041 0 0 0.101253 0 0.990009 0 0 0.102071 0 0.990098 0 0 0.108848 0.100595 0 0.990043 0 +H H12 1 0.08279286 0.85290426 0.59610212 1 0 0.079574 0 0.94182 0 0 0.093754 0 1.006098 0 0 0.094662 0 1.005907 0 0 0.102122 0.092942 0 1.006796 0 +H H13 1 0.91721247 0.14709104 0.40389575 1 0 0.079583 0 0.941836 0 0 0.09375 0 1.006103 0 0 0.094659 0 1.005912 0 0 0.102106 0.092938 0 1.006803 0 +H H14 1 0.96824606 0.69856640 0.56617049 1 0 0.101524 0 0.903548 0 0 0.114821 0 0.962041 0 0 0.116405 0 0.960951 0 0 0.113683 0.113423 0 0.963175 0 +H H15 1 0.03174885 0.30143001 0.43382984 1 0 0.101501 0 0.903581 0 0 0.114711 0 0.962189 0 0 0.116298 0 0.961098 0 0 0.113661 0.113317 0 0.963313 0 +H H16 1 0.16489799 0.72527774 0.80577941 1 0 0.094438 0 0.944941 0 0 0.108987 0 1.009733 0 0 0.110206 0 1.009503 0 0 0.085852 0.107467 0 1.011445 0 +H H17 1 0.83510736 0.27471757 0.19421934 1 0 0.094402 0 0.944806 0 0 0.108953 0 1.009623 0 0 0.110171 0 1.00939 0 0 0.085857 0.107435 0 1.011333 0 +H H18 1 0.25539728 0.62434548 0.70478243 1 0 0.104594 0 0.941793 0 0 0.119226 0 1.004717 0 0 0.120418 0 1.005007 0 0 0.095931 0.118537 0 1.004373 0 +H H19 1 0.74460061 0.37564770 0.29521591 1 0 0.104618 0 0.941778 0 0 0.119242 0 1.004714 0 0 0.120433 0 1.005 0 0 0.095922 0.118552 0 1.004373 0 +H H20 1 0.78216226 0.99858394 0.55128266 1 0 0.10956 0 0.960456 0 0 0.12403 0 1.032565 0 0 0.125412 0 1.032056 0 0 0.097998 0.12297 0 1.032934 0 +H H21 1 0.21785061 0.00142315 0.44872332 1 0 0.109621 0 0.960446 0 0 0.124078 0 1.032543 0 0 0.125461 0 1.032033 0 0 0.097968 0.123019 0 1.032909 0 +H H22 1 0.55313518 0.93087613 0.61984927 1 0 0.117428 0 0.930311 0 0 0.139704 0 0.98664 0 0 0.140559 0 0.987041 0 0 0.104799 0.138931 0 0.986617 0 +H H23 1 0.44687619 0.06912989 0.38015606 1 0 0.11748 0 0.930246 0 0 0.139735 0 0.986593 0 0 0.140589 0 0.986993 0 0 0.104806 0.138962 0 0.98657 0 +H H24 1 0.66288987 0.84933716 0.50845961 1 0 0.123847 0 0.961407 0 0 0.139659 0 1.027544 0 0 0.141644 0 1.026618 0 0 0.096804 0.138266 0 1.028051 0 +H H25 1 0.33711542 0.15067317 0.49154223 1 0 0.123943 0 0.961522 0 0 0.139758 0 1.027613 0 0 0.141743 0 1.026685 0 0 0.096848 0.138366 0 1.028117 0 +H H26 1 0.10482902 0.39422997 0.72264503 1 0 0.3782 0 0.852876 0 0 0.355899 0 0.921542 0 0 0.364973 0 0.91139 0 0 0.29896 0.349169 0 0.92946 0 +H H27 1 0.89516891 0.60576643 0.27735617 1 0 0.378178 0 0.852879 0 0 0.355888 0 0.921528 0 0 0.364956 0 0.911382 0 0 0.29899 0.349159 0 0.929445 0 +H H28 1 0.83592896 0.85681904 0.74537788 1 0 0.261905 0 0.861829 0 0 0.250438 0 0.917537 0 0 0.256051 0 0.914009 0 0 0.30016 0.246385 0 0.920332 0 +H H29 1 0.16408243 0.14317947 0.25462547 1 0 0.261958 0 0.861811 0 0 0.250503 0 0.917493 0 0 0.25612 0 0.913958 0 0 0.300188 0.24645 0 0.920289 0 +H H30 1 0.08241188 0.47773549 0.89236360 1 0 0.032137 0 0.938253 0 0 0.04413 0 1.001699 0 0 0.044296 0 1.001817 0 0 0.090802 0.043894 0 1.001771 0 +H H31 1 0.91758301 0.52226306 0.10763630 1 0 0.032163 0 0.938267 0 0 0.044153 0 1.001717 0 0 0.044319 0 1.001836 0 0 0.090813 0.043917 0 1.00179 0 +C C32 1 0.00024600 0.53332791 0.81036401 1 0 0.26455 0 3.583351 0 0 0.237745 0 3.844244 0 0 0.244834 0 3.855252 0 0 -0.011773 0.232623 0 3.836911 0 +C C33 1 0.99975186 0.46666956 0.18963433 1 0 0.264478 0 3.583366 0 0 0.237699 0 3.844248 0 0 0.244781 0 3.855255 0 0 -0.011788 0.232575 0 3.836919 0 +C C34 1 0.79586623 0.58029950 0.84524540 1 0 -0.203944 0 3.651179 0 0 -0.245929 0 3.902485 0 0 -0.248551 0 3.91496 0 0 -0.173763 -0.243724 0 3.893581 0 +C C35 1 0.20413011 0.41970013 0.15475251 1 0 -0.20382 0 3.651071 0 0 -0.245902 0 3.902538 0 0 -0.248529 0 3.915017 0 0 -0.173747 -0.243699 0 3.893635 0 +C C36 1 0.68305352 0.67243273 0.73785392 1 0 0.011436 0 3.509762 0 0 -0.04578 0 3.759943 0 0 -0.042353 0 3.770719 0 0 -0.061643 -0.048076 0 3.751976 0 +C C37 1 0.31694577 0.32757010 0.26214333 1 0 0.0113 0 3.509919 0 0 -0.04589 0 3.760084 0 0 -0.042468 0 3.770878 0 0 -0.061636 -0.048188 0 3.75212 0 +C C38 1 0.00186494 0.75497030 0.63681675 1 0 0.008164 0 3.53407 0 0 -0.050192 0 3.788385 0 0 -0.046267 0 3.798303 0 0 -0.065745 -0.053163 0 3.78264 0 +C C39 1 0.99813139 0.24502824 0.36318050 1 0 0.008228 0 3.534044 0 0 -0.050042 0 3.788347 0 0 -0.046119 0 3.798262 0 0 -0.065678 -0.053012 0 3.782606 0 +C C40 1 0.11937797 0.66170698 0.74177911 1 0 -0.214208 0 3.65533 0 0 -0.258462 0 3.909356 0 0 -0.260904 0 3.921248 0 0 -0.173412 -0.256609 0 3.90205 0 +C C41 1 0.88062134 0.33829049 0.25821747 1 0 -0.214189 0 3.655187 0 0 -0.258448 0 3.909208 0 0 -0.260881 0 3.92109 0 0 -0.173402 -0.256593 0 3.901898 0 +C C42 1 0.69303373 0.90206174 0.58176283 1 0 -0.183699 0 3.540653 0 0 -0.287039 0 3.791084 0 0 -0.285226 0 3.79908 0 0 -0.146324 -0.287707 0 3.785077 0 +C C43 1 0.30696857 0.09794645 0.41823771 1 0 -0.18393 0 3.540791 0 0 -0.287204 0 3.791137 0 0 -0.285392 0 3.799132 0 0 -0.146335 -0.287874 0 3.785132 0 +N N44 1 0.80549379 0.80093126 0.68001123 1 0 -0.061381 0 3.395068 0 0 0.029447 0 3.601826 0 0 0.017245 0 3.621453 0 0 -0.35815 0.037483 0 3.588491 0 +N N45 1 0.19451003 0.19907156 0.31998864 1 0 -0.061483 0 3.395175 0 0 0.029304 0 3.601983 0 0 0.017102 0 3.621609 0 0 -0.358249 0.037338 0 3.588653 0 +Cl Cl46 1 0.58817521 0.96271816 0.86037328 1 0 -0.552189 0 1.183169 0 0 -0.487909 0 1.48826 0 0 -0.508131 0 1.467516 0 0 -0.260972 -0.473025 0 1.502863 0 +Cl Cl47 1 0.41182420 0.03727931 0.13962770 1 0 -0.552201 0 1.183174 0 0 -0.487911 0 1.488234 0 0 -0.50814 0 1.467507 0 0 -0.260979 -0.473023 0 1.502833 0 +Cl Cl48 1 0.41581851 0.32263566 0.85229057 1 0 -0.550683 0 1.045532 0 0 -0.483114 0 1.31969 0 0 -0.503009 0 1.299267 0 0 -0.278795 -0.468831 0 1.33372 0 +Cl Cl49 1 0.58417794 0.67736182 0.14771217 1 0 -0.550691 0 1.045532 0 0 -0.483147 0 1.319722 0 0 -0.503041 0 1.299301 0 0 -0.278811 -0.468863 0 1.333753 0 +Cl Cl50 1 0.90793028 0.18380507 0.98904388 1 0 -0.537839 0 1.16482 0 0 -0.470225 0 1.468294 0 0 -0.491527 0 1.448028 0 0 -0.259628 -0.45486 0 1.48255 0 +Cl Cl51 1 0.09206910 0.81619240 0.01095622 1 0 -0.537862 0 1.164838 0 0 -0.470241 0 1.468294 0 0 -0.491544 0 1.448033 0 0 -0.259636 -0.454875 0 1.482549 0 +Cl Cl52 1 0.62578118 0.30381321 0.54945853 1 0 -0.60221 0 0.851506 0 0 -0.546251 0 1.100608 0 0 -0.564979 0 1.081699 0 0 -0.355606 -0.5333 0 1.114214 0 +Cl Cl53 1 0.37422119 0.69619069 0.45054376 1 0 -0.602199 0 0.851528 0 0 -0.546239 0 1.100626 0 0 -0.564964 0 1.081719 0 0 -0.355593 -0.533284 0 1.114233 0 +Cl Cl54 1 0.06836124 0.08836754 0.71402740 1 0 -0.559456 0 1.013092 0 0 -0.497793 0 1.293566 0 0 -0.517145 0 1.274044 0 0 -0.292591 -0.483188 0 1.307844 0 +Cl Cl55 1 0.93163816 0.91162993 0.28597357 1 0 -0.559456 0 1.013061 0 0 -0.49779 0 1.293523 0 0 -0.517142 0 1.274003 0 0 -0.292597 -0.483194 0 1.307817 0 +O O56 1 0.97229944 0.43387002 0.73379913 1 0 -0.578498 0 2.108007 0 0 -0.512775 0 2.340946 0 0 -0.532167 0 2.329714 0 0 -0.399128 -0.498214 0 2.349152 0 +O O57 1 0.02768951 0.56612534 0.26620144 1 0 -0.578416 0 2.107977 0 0 -0.512678 0 2.340883 0 0 -0.532048 0 2.329643 0 0 -0.399157 -0.498116 0 2.349089 0 diff --git a/qmof_database/relaxed_structures/qmof-13a3ac6.cif b/qmof_database/relaxed_structures/qmof-13a3ac6.cif new file mode 100644 index 0000000000000000000000000000000000000000..ac2dc6f86ec695ca11ce8eecca1530b7427eb94c --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-13a3ac6.cif @@ -0,0 +1,143 @@ +# generated using pymatgen +data_H20Pb3C16O9 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.52751516 +_cell_length_b 10.94845491 +_cell_length_c 11.09878167 +_cell_angle_alpha 64.65901705 +_cell_angle_beta 79.12282857 +_cell_angle_gamma 84.64804007 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural H20Pb3C16O9 +_chemical_formula_sum 'H40 Pb6 C32 O18' +_cell_volume 1027.43010448 +_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 +H H0 1 0.14417963 0.47768681 0.85445236 1 0 0.068287 0 0.935537 0 0 0.082805 0 0.993861 0 0 0.08395 0 0.994358 0 0 0.098499 0.081923 0 0.993964 0 +H H1 1 0.85583893 0.52221203 0.14551617 1 0 0.068315 0 0.935394 0 0 0.082809 0 0.99376 0 0 0.083957 0 0.994254 0 0 0.09842 0.081931 0 0.993844 0 +H H2 1 0.89562463 0.42177722 0.85606873 1 0 0.067692 0 0.957876 0 0 0.08713 0 1.017038 0 0 0.087525 0 1.017932 0 0 0.089548 0.086834 0 1.016398 0 +H H3 1 0.10439930 0.57816810 0.14392789 1 0 0.067765 0 0.957684 0 0 0.087235 0 1.016804 0 0 0.087624 0 1.017705 0 0 0.08964 0.086936 0 1.016176 0 +H H4 1 0.86023649 0.35814555 0.03314817 1 0 0.07865 0 0.945163 0 0 0.092753 0 1.012808 0 0 0.094485 0 1.012039 0 0 0.089349 0.091388 0 1.013563 0 +H H5 1 0.13976659 0.64183720 0.96683353 1 0 0.078677 0 0.944842 0 0 0.092787 0 1.012496 0 0 0.094515 0 1.01172 0 0 0.089305 0.091425 0 1.01325 0 +H H6 1 0.23316035 0.40386388 0.07496915 1 0 0.078507 0 0.961806 0 0 0.092726 0 1.028676 0 0 0.094823 0 1.027507 0 0 0.08773 0.091318 0 1.029327 0 +H H7 1 0.76686990 0.59611378 0.92495868 1 0 0.0783 0 0.961744 0 0 0.092518 0 1.028676 0 0 0.094624 0 1.027486 0 0 0.08768 0.091109 0 1.02933 0 +H H8 1 0.06005828 0.34814474 0.16323878 1 0 0.061758 0 0.93354 0 0 0.080266 0 0.996609 0 0 0.081583 0 0.996025 0 0 0.087468 0.079429 0 0.996979 0 +H H9 1 0.94001260 0.65179648 0.83674252 1 0 0.061606 0 0.933714 0 0 0.080123 0 0.996788 0 0 0.08143 0 0.996208 0 0 0.087459 0.079292 0 0.997138 0 +H H10 1 0.03787920 0.37325216 0.68558910 1 0 0.084463 0 0.926153 0 0 0.09651 0 0.984652 0 0 0.098224 0 0.984818 0 0 0.10112 0.095117 0 0.984852 0 +H H11 1 0.96221712 0.62685376 0.31438676 1 0 0.084349 0 0.926299 0 0 0.096586 0 0.984596 0 0 0.098305 0 0.984759 0 0 0.101275 0.095196 0 0.984804 0 +H H12 1 0.78759839 0.49149085 0.52913936 1 0 0.072172 0 0.941192 0 0 0.091174 0 1.003492 0 0 0.092183 0 1.003483 0 0 0.091974 0.090281 0 1.003877 0 +H H13 1 0.21252009 0.50860292 0.47080449 1 0 0.072052 0 0.941336 0 0 0.09089 0 1.003847 0 0 0.091903 0 1.003847 0 0 0.092001 0.089991 0 1.004233 0 +H H14 1 0.80053496 0.50026756 0.68164524 1 0 0.05986 0 0.945339 0 0 0.078951 0 1.007896 0 0 0.079602 0 1.007969 0 0 0.087521 0.078464 0 1.007733 0 +H H15 1 0.19952690 0.49983235 0.31831383 1 0 0.059986 0 0.945132 0 0 0.07895 0 1.007786 0 0 0.079598 0 1.007871 0 0 0.087668 0.078494 0 1.007583 0 +H H16 1 0.12317108 0.28331252 0.51625758 1 0 0.086736 0 0.958457 0 0 0.100491 0 1.023787 0 0 0.102941 0 1.022476 0 0 0.090599 0.098937 0 1.024318 0 +H H17 1 0.87692530 0.71675702 0.48370210 1 0 0.086707 0 0.959034 0 0 0.100535 0 1.024156 0 0 0.102995 0 1.022821 0 0 0.090703 0.098981 0 1.024685 0 +H H18 1 0.97756221 0.36230104 0.42946214 1 0 0.058788 0 0.931974 0 0 0.079389 0 0.991576 0 0 0.0802 0 0.991774 0 0 0.085325 0.078502 0 0.991991 0 +H H19 1 0.02251712 0.63779380 0.57051862 1 0 0.059357 0 0.931949 0 0 0.079715 0 0.991629 0 0 0.080523 0 0.99182 0 0 0.085515 0.078849 0 0.992012 0 +H H20 1 0.32471420 0.78837860 0.72620868 1 0 0.071039 0 0.910251 0 0 0.085591 0 0.965484 0 0 0.087358 0 0.964891 0 0 0.101575 0.084249 0 0.966041 0 +H H21 1 0.67524756 0.21153952 0.27384975 1 0 0.071159 0 0.910377 0 0 0.085704 0 0.965513 0 0 0.087478 0 0.964918 0 0 0.101554 0.084355 0 0.966067 0 +H H22 1 0.54941309 0.92372643 0.59729216 1 0 0.05876 0 0.978871 0 0 0.073543 0 1.052054 0 0 0.073464 0 1.053436 0 0 0.087497 0.073777 0 1.050712 0 +H H23 1 0.45056646 0.07621694 0.40274895 1 0 0.05863 0 0.978846 0 0 0.07341 0 1.052132 0 0 0.073329 0 1.053517 0 0 0.08736 0.073649 0 1.050783 0 +H H24 1 0.64810233 0.77131156 0.63395971 1 0 0.076884 0 0.934627 0 0 0.093752 0 0.999872 0 0 0.09521 0 0.999174 0 0 0.09497 0.092712 0 1.000238 0 +H H25 1 0.35184626 0.22861265 0.36599839 1 0 0.076816 0 0.934364 0 0 0.093742 0 0.999637 0 0 0.095207 0 0.998929 0 0 0.095045 0.092701 0 0.999997 0 +H H26 1 0.53693887 0.55008866 0.79469891 1 0 0.066006 0 0.929576 0 0 0.085578 0 0.99076 0 0 0.08641 0 0.991172 0 0 0.090127 0.085084 0 0.990169 0 +H H27 1 0.46310966 0.44987382 0.20530518 1 0 0.066045 0 0.93023 0 0 0.085644 0 0.9913 0 0 0.086478 0 0.99171 0 0 0.090161 0.085147 0 0.990713 0 +H H28 1 0.35447516 0.54038721 0.86897893 1 0 0.073037 0 0.956486 0 0 0.091194 0 1.019178 0 0 0.09177 0 1.020204 0 0 0.092263 0.090889 0 1.01834 0 +H H29 1 0.64557641 0.45951462 0.13105745 1 0 0.072893 0 0.956378 0 0 0.091138 0 1.018968 0 0 0.091713 0 1.01999 0 0 0.092296 0.090827 0 1.018141 0 +H H30 1 0.38942463 0.47057311 0.67714313 1 0 0.053986 0 0.9695 0 0 0.067037 0 1.045946 0 0 0.067736 0 1.046549 0 0 0.086307 0.066683 0 1.045702 0 +H H31 1 0.61064105 0.52937721 0.32285504 1 0 0.053946 0 0.969475 0 0 0.066987 0 1.045967 0 0 0.067682 0 1.046586 0 0 0.086296 0.066666 0 1.045686 0 +H H32 1 0.28014371 0.61627027 0.64404238 1 0 0.061441 0 0.928731 0 0 0.080328 0 0.991705 0 0 0.081502 0 0.990877 0 0 0.086916 0.079241 0 0.992658 0 +H H33 1 0.71987044 0.38362857 0.35599718 1 0 0.061199 0 0.928564 0 0 0.080165 0 0.991533 0 0 0.081349 0 0.990687 0 0 0.086933 0.079065 0 0.992498 0 +H H34 1 0.45258750 0.64872234 0.44000276 1 0 0.073706 0 0.960896 0 0 0.088172 0 1.031175 0 0 0.089558 0 1.030931 0 0 0.090747 0.086962 0 1.031659 0 +H H35 1 0.54741404 0.35124525 0.56001534 1 0 0.073674 0 0.960756 0 0 0.088113 0 1.031089 0 0 0.089497 0 1.030848 0 0 0.090731 0.086903 0 1.031574 0 +H H36 1 0.59882528 0.61002028 0.52976510 1 0 0.06986 0 0.948152 0 0 0.091543 0 1.005014 0 0 0.091821 0 1.006427 0 0 0.091778 0.091164 0 1.004051 0 +H H37 1 0.40120149 0.39006957 0.47020694 1 0 0.069696 0 0.948333 0 0 0.091394 0 1.005139 0 0 0.091665 0 1.006561 0 0 0.091735 0.091016 0 1.004175 0 +H H38 1 0.39166443 0.84989287 0.48307274 1 0 0.059732 0 0.930919 0 0 0.073026 0 0.993155 0 0 0.074479 0 0.992703 0 0 0.098146 0.072212 0 0.993342 0 +H H39 1 0.60815728 0.15001938 0.51708246 1 0 0.059981 0 0.931793 0 0 0.073255 0 0.993825 0 0 0.074681 0 0.993409 0 0 0.098233 0.072448 0 0.993999 0 +Pb Pb40 1 0.19135343 0.00947309 0.89217764 1 0 1.320533 0 1.475138 0 0 1.140312 0 1.859412 0 0 1.201476 0 1.816244 0 0 0.624219 1.095991 0 1.889354 0 +Pb Pb41 1 0.80869151 0.99069254 0.10767549 1 0 1.321169 0 1.473937 0 0 1.1411 0 1.857937 0 0 1.202283 0 1.814803 0 0 0.624724 1.096752 0 1.887861 0 +Pb Pb42 1 0.50593762 0.18745143 0.89425734 1 0 1.240963 0 1.648319 0 0 1.069962 0 2.03187 0 0 1.122335 0 1.996732 0 0 0.57367 1.03109 0 2.057902 0 +Pb Pb43 1 0.49409346 0.81256666 0.10583528 1 0 1.241047 0 1.6481 0 0 1.070011 0 2.031581 0 0 1.122393 0 1.996443 0 0 0.573677 1.031133 0 2.057596 0 +Pb Pb44 1 0.76728691 0.97571352 0.77622921 1 0 1.209528 0 1.625722 0 0 1.044569 0 1.996246 0 0 1.093316 0 1.964614 0 0 0.605454 1.005436 0 2.022541 0 +Pb Pb45 1 0.23272602 0.02422778 0.22382326 1 0 1.209135 0 1.626346 0 0 1.044196 0 1.996976 0 0 1.092972 0 1.96532 0 0 0.605178 1.005075 0 2.023271 0 +C C46 1 0.12153616 0.26531285 0.95537389 1 0 0.680876 0 3.808382 0 0 0.62845 0 4.106573 0 0 0.662893 0 4.099902 0 0 0.2237 0.605518 0 4.108854 0 +C C47 1 0.87835007 0.73463974 0.04466311 1 0 0.680999 0 3.807231 0 0 0.628725 0 4.105285 0 0 0.66317 0 4.098615 0 0 0.223868 0.605787 0 4.107565 0 +C C48 1 0.08262096 0.40529466 0.94867809 1 0 -0.117755 0 3.641833 0 0 -0.117692 0 3.881716 0 0 -0.12394 0 3.896497 0 0 -0.091592 -0.113789 0 3.871736 0 +C C49 1 0.91736960 0.59466991 0.05131703 1 0 -0.118141 0 3.641259 0 0 -0.118159 0 3.881234 0 0 -0.124414 0 3.896008 0 0 -0.091524 -0.114211 0 3.871162 0 +C C50 1 0.92246952 0.43403150 0.94217928 1 0 -0.11498 0 3.653077 0 0 -0.157556 0 3.910017 0 0 -0.158018 0 3.92352 0 0 -0.165908 -0.157174 0 3.900803 0 +C C51 1 0.07752744 0.56592498 0.05781005 1 0 -0.114917 0 3.652972 0 0 -0.157553 0 3.910054 0 0 -0.15799 0 3.923524 0 0 -0.165972 -0.157189 0 3.900844 0 +C C52 1 0.11888604 0.42379305 0.06901989 1 0 -0.120958 0 3.672764 0 0 -0.168132 0 3.934835 0 0 -0.168759 0 3.947888 0 0 -0.167017 -0.16722 0 3.925188 0 +C C53 1 0.88112317 0.57619576 0.93094287 1 0 -0.120438 0 3.671948 0 0 -0.167645 0 3.934107 0 0 -0.16826 0 3.947169 0 0 -0.166975 -0.166732 0 3.92444 0 +C C54 1 0.87990847 0.24189118 0.69771600 1 0 0.671448 0 3.812655 0 0 0.62211 0 4.106785 0 0 0.656399 0 4.100323 0 0 0.218365 0.598981 0 4.109176 0 +C C55 1 0.12016886 0.75812785 0.30231152 1 0 0.669975 0 3.813452 0 0 0.620497 0 4.107779 0 0 0.654778 0 4.10132 0 0 0.217533 0.597385 0 4.110149 0 +C C56 1 0.96175542 0.37262375 0.62247682 1 0 -0.120684 0 3.632091 0 0 -0.120372 0 3.875006 0 0 -0.12661 0 3.889118 0 0 -0.092084 -0.11611 0 3.865227 0 +C C57 1 0.03832143 0.62742055 0.37752930 1 0 -0.119927 0 3.631917 0 0 -0.119827 0 3.874922 0 0 -0.126058 0 3.889035 0 0 -0.092082 -0.115609 0 3.865226 0 +C C58 1 0.86428970 0.49819394 0.58878660 1 0 -0.114176 0 3.683155 0 0 -0.163591 0 3.950795 0 0 -0.163408 0 3.964164 0 0 -0.16628 -0.163345 0 3.941457 0 +C C59 1 0.13578683 0.50186552 0.41120417 1 0 -0.113996 0 3.683455 0 0 -0.163226 0 3.951141 0 0 -0.163068 0 3.964547 0 0 -0.166182 -0.162969 0 3.94177 0 +C C60 1 0.05084641 0.37176985 0.49105518 1 0 -0.11507 0 3.639542 0 0 -0.157724 0 3.896079 0 0 -0.158866 0 3.909573 0 0 -0.162396 -0.156811 0 3.88669 0 +C C61 1 0.94924606 0.62830678 0.50893641 1 0 -0.115662 0 3.639667 0 0 -0.158073 0 3.896089 0 0 -0.159187 0 3.90952 0 0 -0.162371 -0.157176 0 3.886733 0 +C C62 1 0.45892121 0.76495703 0.86592813 1 0 0.685979 0 3.819452 0 0 0.631904 0 4.118115 0 0 0.66692 0 4.110845 0 0 0.22053 0.607447 0 4.122423 0 +C C63 1 0.54107646 0.23508030 0.13408009 1 0 0.685031 0 3.819417 0 0 0.631167 0 4.117749 0 0 0.666189 0 4.110484 0 0 0.220332 0.606697 0 4.122052 0 +C C64 1 0.43202150 0.74542519 0.74507321 1 0 -0.113433 0 3.648311 0 0 -0.113798 0 3.890858 0 0 -0.119768 0 3.90465 0 0 -0.090716 -0.109854 0 3.881791 0 +C C65 1 0.56796053 0.25450806 0.25498706 1 0 -0.113659 0 3.649564 0 0 -0.113867 0 3.891664 0 0 -0.119861 0 3.905511 0 0 -0.090501 -0.1099 0 3.882556 0 +C C66 1 0.54145638 0.81693427 0.61818672 1 0 -0.134431 0 3.690107 0 0 -0.186822 0 3.943065 0 0 -0.186847 0 3.957973 0 0 -0.165938 -0.186296 0 3.932376 0 +C C67 1 0.45851709 0.18303134 0.38181360 1 0 -0.133968 0 3.690218 0 0 -0.186657 0 3.943318 0 0 -0.186674 0 3.958223 0 0 -0.165919 -0.186133 0 3.932614 0 +C C68 1 0.42990177 0.59429192 0.77609547 1 0 -0.121862 0 3.658773 0 0 -0.166591 0 3.917119 0 0 -0.167516 0 3.93175 0 0 -0.160737 -0.165641 0 3.906626 0 +C C69 1 0.57009253 0.40566153 0.22393344 1 0 -0.121776 0 3.659237 0 0 -0.166579 0 3.917562 0 0 -0.167498 0 3.93219 0 0 -0.160832 -0.165637 0 3.907074 0 +C C70 1 0.39031955 0.57817139 0.65635328 1 0 -0.102264 0 3.689685 0 0 -0.14418 0 3.957131 0 0 -0.144748 0 3.971087 0 0 -0.165609 -0.143431 0 3.946948 0 +C C71 1 0.60968771 0.42176992 0.34367584 1 0 -0.101835 0 3.689504 0 0 -0.143975 0 3.957173 0 0 -0.144543 0 3.971125 0 0 -0.165754 -0.143247 0 3.94696 0 +C C72 1 0.49085760 0.65538900 0.52424308 1 0 -0.115909 0 3.631238 0 0 -0.158832 0 3.88172 0 0 -0.159664 0 3.895616 0 0 -0.161831 -0.157941 0 3.871743 0 +C C73 1 0.50913053 0.34460994 0.47575145 1 0 -0.115513 0 3.63089 0 0 -0.158433 0 3.88125 0 0 -0.159269 0 3.895156 0 0 -0.161647 -0.157543 0 3.87128 0 +C C74 1 0.49928320 0.80509052 0.49749535 1 0 -0.1108 0 3.651086 0 0 -0.109449 0 3.88869 0 0 -0.115146 0 3.9025 0 0 -0.088176 -0.10564 0 3.878844 0 +C C75 1 0.50062299 0.19489439 0.50253178 1 0 -0.111523 0 3.652043 0 0 -0.109701 0 3.889015 0 0 -0.115382 0 3.902806 0 0 -0.088174 -0.105903 0 3.879206 0 +C C76 1 0.60018217 0.88056014 0.36684721 1 0 0.663293 0 3.832661 0 0 0.613704 0 4.1262 0 0 0.647287 0 4.121594 0 0 0.216483 0.590408 0 4.128427 0 +C C77 1 0.39963819 0.11947542 0.63311829 1 0 0.663637 0 3.832987 0 0 0.613583 0 4.126974 0 0 0.64717 0 4.12236 0 0 0.216263 0.590287 0 4.129211 0 +O O78 1 0.20140788 0.25420382 0.85425835 1 0 -0.652941 0 1.979563 0 0 -0.583337 0 2.216332 0 0 -0.613504 0 2.210028 0 0 -0.287826 -0.562659 0 2.219603 0 +O O79 1 0.79840275 0.74574887 0.14573300 1 0 -0.652894 0 1.97901 0 0 -0.583347 0 2.215615 0 0 -0.613551 0 2.209386 0 0 -0.28791 -0.562674 0 2.218889 0 +O O80 1 0.06966710 0.16256548 0.06209996 1 0 -0.724947 0 2.058098 0 0 -0.643679 0 2.299128 0 0 -0.675251 0 2.293349 0 0 -0.304181 -0.62117 0 2.301995 0 +O O81 1 0.93023626 0.83741842 0.93795422 1 0 -0.725118 0 2.057583 0 0 -0.643796 0 2.298371 0 0 -0.675321 0 2.292471 0 0 -0.304267 -0.621302 0 2.301278 0 +O O82 1 0.75500295 0.23619691 0.67403675 1 0 -0.67276 0 1.988957 0 0 -0.601799 0 2.225069 0 0 -0.631989 0 2.220616 0 0 -0.300339 -0.580805 0 2.227919 0 +O O83 1 0.24508733 0.76382311 0.32599894 1 0 -0.672025 0 1.98941 0 0 -0.600799 0 2.225313 0 0 -0.630999 0 2.220887 0 0 -0.299794 -0.579805 0 2.228148 0 +O O84 1 0.93999669 0.13613087 0.77843597 1 0 -0.695861 0 2.016918 0 0 -0.62008 0 2.255421 0 0 -0.652798 0 2.251125 0 0 -0.296184 -0.595808 0 2.257057 0 +O O85 1 0.06007532 0.86388312 0.22159189 1 0 -0.695305 0 2.016791 0 0 -0.619596 0 2.255512 0 0 -0.652346 0 2.251334 0 0 -0.296009 -0.595333 0 2.257135 0 +O O86 1 0.35049411 0.78113571 0.94617309 1 0 -0.687299 0 2.009248 0 0 -0.611748 0 2.250032 0 0 -0.643879 0 2.243526 0 0 -0.299523 -0.588488 0 2.253739 0 +O O87 1 0.64952753 0.21894708 0.05381183 1 0 -0.687129 0 2.009406 0 0 -0.611641 0 2.250167 0 0 -0.643772 0 2.243644 0 0 -0.299534 -0.588374 0 2.253883 0 +O O88 1 0.58663836 0.76236283 0.88664352 1 0 -0.676153 0 2.004827 0 0 -0.601194 0 2.243323 0 0 -0.631047 0 2.236303 0 0 -0.299888 -0.579333 0 2.247543 0 +O O89 1 0.41336025 0.23773717 0.11331195 1 0 -0.675332 0 2.004435 0 0 -0.600614 0 2.242924 0 0 -0.630461 0 2.235905 0 0 -0.299741 -0.578781 0 2.247207 0 +O O90 1 0.72961040 0.89531332 0.36843911 1 0 -0.611084 0 1.917747 0 0 -0.54393 0 2.134755 0 0 -0.571956 0 2.128176 0 0 -0.293142 -0.524932 0 2.138731 0 +O O91 1 0.27025576 0.10456249 0.63141480 1 0 -0.611431 0 1.917522 0 0 -0.543939 0 2.134398 0 0 -0.571961 0 2.127816 0 0 -0.29311 -0.524933 0 2.138374 0 +O O92 1 0.54975841 0.92722749 0.25466280 1 0 -0.710567 0 2.042717 0 0 -0.62864 0 2.284289 0 0 -0.661696 0 2.278867 0 0 -0.297023 -0.603693 0 2.286818 0 +O O93 1 0.44990145 0.07299122 0.74534207 1 0 -0.710236 0 2.043419 0 0 -0.628196 0 2.285174 0 0 -0.661239 0 2.279733 0 0 -0.296769 -0.603269 0 2.287739 0 +O O94 1 0.35124019 0.00746427 0.03988943 1 0 -1.020626 0 1.715236 0 0 -0.864535 0 1.952436 0 0 -0.910789 0 1.941766 0 0 -0.456061 -0.830587 0 1.957041 0 +O O95 1 0.64884023 0.99257497 0.96014075 1 0 -1.020749 0 1.715755 0 0 -0.864641 0 1.952944 0 0 -0.910903 0 1.942275 0 0 -0.455948 -0.83069 0 1.957552 0 diff --git a/qmof_database/relaxed_structures/qmof-1702f8c.cif b/qmof_database/relaxed_structures/qmof-1702f8c.cif new file mode 100644 index 0000000000000000000000000000000000000000..0285c16866fe0f5fc6316b79ae75246d626a15ff --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-1702f8c.cif @@ -0,0 +1,107 @@ +# generated using pymatgen +data_ZnH14C17NO4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.61323256 +_cell_length_b 15.38346399 +_cell_length_c 15.38658311 +_cell_angle_alpha 89.98921197 +_cell_angle_beta 90.01066439 +_cell_angle_gamma 89.99709792 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH14C17NO4 +_chemical_formula_sum 'Zn2 H28 C34 N2 O8' +_cell_volume 2275.44194267 +_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 0.64748184 0.00606909 0.99321942 1 1.259055 0 0.668928 0.819462 0 2.36352 0 +Zn Zn1 1 0.35294824 0.00606010 0.99323667 1 1.240131 0 0.668858 0.819234 0 2.361833 0 +H H2 1 0.71763995 0.97487597 0.71516353 1 0.0731 0 0.101101 0.101874 0 1.007517 0 +H H3 1 0.71796673 0.97173061 0.55393181 1 0.065085 0 0.099327 0.097126 0 1.011521 0 +H H4 1 0.71690782 0.03885682 0.27123683 1 0.081693 0 0.101844 0.103446 0 1.00753 0 +H H5 1 0.71716253 0.04221344 0.43250430 1 0.031475 0 0.099432 0.097353 0 1.011143 0 +H H6 1 0.71751765 0.28412847 0.02432075 1 0.071367 0 0.100964 0.102022 0 1.007135 0 +H H7 1 0.71776543 0.44537727 0.02767216 1 0.093245 0 0.099416 0.097293 0 1.011466 0 +H H8 1 0.71740567 0.72820219 0.96184969 1 0.073357 0 0.10208 0.104232 0 1.006518 0 +H H9 1 0.71776641 0.56688513 0.95841253 1 0.052131 0 0.099397 0.097191 0 1.011575 0 +H H10 1 0.28312069 0.03663774 0.71502694 1 0.076946 0 0.101074 0.10195 0 1.008706 0 +H H11 1 0.28297494 0.04002472 0.55382123 1 0.071144 0 0.099294 0.097072 0 1.01122 0 +H H12 1 0.28398438 0.97281782 0.27135500 1 0.086764 0 0.101254 0.102216 0 1.008169 0 +H H13 1 0.28398137 0.96950754 0.43256524 1 0.028609 0 0.099398 0.097137 0 1.011498 0 +H H14 1 0.28322537 0.72804445 0.02447977 1 0.074215 0 0.101758 0.10329 0 1.0069 0 +H H15 1 0.28325427 0.56676900 0.02802270 1 0.061931 0 0.099274 0.09708 0 1.011517 0 +H H16 1 0.28308803 0.28423294 0.96230220 1 0.072384 0 0.100911 0.101484 0 1.008248 0 +H H17 1 0.28299879 0.44546810 0.95874692 1 0.062058 0 0.099419 0.097446 0 1.0109 0 +H H18 1 0.87666084 0.87653989 0.03220587 1 0.080977 0 0.114063 0.102574 0 0.96805 0 +H H19 1 0.87714740 0.89283959 0.91873258 1 0.064377 0 0.114305 0.101193 0 0.960784 0 +H H20 1 0.87628285 0.10647487 0.08573595 1 0.058335 0 0.114001 0.101548 0 0.961939 0 +H H21 1 0.87717982 0.00002144 0.12876597 1 0.084055 0 0.112353 0.101157 0 0.979109 0 +H H22 1 0.87613003 0.03799602 0.86037117 1 0.073525 0 0.111824 0.100851 0 0.979382 0 +H H23 1 0.87660916 0.12832659 0.93133621 1 0.078044 0 0.113396 0.102312 0 0.969165 0 +H H24 1 0.12411089 0.12799275 0.93065083 1 0.064515 0 0.112448 0.100761 0 0.972823 0 +H H25 1 0.12342382 0.03712128 0.86026424 1 0.073512 0 0.111704 0.100043 0 0.981912 0 +H H26 1 0.12395447 0.89224755 0.91946790 1 0.065524 0 0.115516 0.104139 0 0.957249 0 +H H27 1 0.12310901 0.87693202 0.03304896 1 0.070429 0 0.113266 0.100879 0 0.970725 0 +H H28 1 0.12390352 0.00090703 0.12884602 1 0.063955 0 0.111753 0.100265 0 0.98136 0 +H H29 1 0.12360564 0.10703028 0.08517330 1 0.058653 0 0.114945 0.103577 0 0.958498 0 +C C30 1 0.50032810 0.00555965 0.82253361 1 1.543202 0 0.215113 0.592278 0 4.175089 0 +C C31 1 0.50036880 0.00573068 0.72524169 1 0.009674 0 -0.019677 -0.033495 0 3.973899 0 +C C32 1 0.50049442 0.00590986 0.54120341 1 0.027747 0 -0.004747 0.073686 0 3.99757 0 +C C33 1 0.50031989 0.00557032 0.16388769 1 1.519224 0 0.215125 0.59332 0 4.174378 0 +C C34 1 0.50049659 0.00571846 0.26118284 1 0.025368 0 -0.020377 -0.034644 0 3.973322 0 +C C35 1 0.50057276 0.00585390 0.44520615 1 0.018217 0 -0.004914 0.073679 0 3.996973 0 +C C36 1 0.50026328 0.17671958 0.99334814 1 1.530669 0 0.215432 0.593126 0 4.173375 0 +C C37 1 0.50029261 0.27404617 0.99329414 1 -0.027043 0 -0.020391 -0.033403 0 3.971673 0 +C C38 1 0.50041933 0.45813606 0.99320143 1 0.022441 0 -0.004493 0.07369 0 3.998546 0 +C C39 1 0.50017624 0.83548085 0.99325493 1 1.537437 0 0.214733 0.590629 0 4.176528 0 +C C40 1 0.50029250 0.73817573 0.99311592 1 -0.011143 0 -0.020104 -0.033164 0 3.972581 0 +C C41 1 0.50049761 0.55414370 0.99317355 1 0.021489 0 -0.005108 0.073318 0 3.997543 0 +C C42 1 0.91986541 0.91709684 0.98022403 1 0.164703 0 -0.067961 -0.088894 0 3.830634 0 +C C43 1 0.91978986 0.04111326 0.07703251 1 0.163172 0 -0.068096 -0.090666 0 3.825905 0 +C C44 1 0.91957609 0.06303012 0.92131470 1 0.156557 0 -0.067937 -0.090019 0 3.817797 0 +C C45 1 0.08060958 0.06276390 0.92112469 1 0.305694 0 -0.06806 -0.09088 0 3.820549 0 +C C46 1 0.08054528 0.91706005 0.98052921 1 0.310622 0 -0.068046 -0.089431 0 3.829365 0 +C C47 1 0.08069226 0.04146589 0.07690482 1 0.31423 0 -0.067927 -0.089812 0 3.823215 0 +C C48 1 0.62278455 0.98867297 0.67891797 1 0.023936 0 -0.087275 -0.089446 0 4.001202 0 +C C49 1 0.62250904 0.98795733 0.58854903 1 -0.139366 0 -0.092625 -0.135841 0 3.992591 0 +C C50 1 0.62245545 0.02414625 0.30752341 1 -0.043866 0 -0.086276 -0.089125 0 3.999651 0 +C C51 1 0.62213178 0.02499711 0.39789295 1 -0.077467 0 -0.093014 -0.136799 0 3.992522 0 +C C52 1 0.62266259 0.32038448 0.01053226 1 0.031213 0 -0.086688 -0.089408 0 3.999934 0 +C C53 1 0.62234801 0.41076848 0.01130494 1 -0.14654 0 -0.093076 -0.136368 0 3.992614 0 +C C54 1 0.62264815 0.69187116 0.97570900 1 0.036754 0 -0.086636 -0.089766 0 3.999647 0 +C C55 1 0.62239891 0.60148393 0.97489080 1 -0.113057 0 -0.092688 -0.136222 0 3.99257 0 +C C56 1 0.37805169 0.02296197 0.67884640 1 0.035844 0 -0.086819 -0.089007 0 3.999181 0 +C C57 1 0.37843562 0.02381619 0.58847215 1 -0.141599 0 -0.09263 -0.136218 0 3.992565 0 +C C58 1 0.37857336 0.98744421 0.30755497 1 0.012699 0 -0.086019 -0.087454 0 3.997649 0 +C C59 1 0.37899769 0.98668033 0.39791951 1 -0.065355 0 -0.092759 -0.136841 0 3.992434 0 +C C60 1 0.37803991 0.69179690 0.01056685 1 0.024205 0 -0.086069 -0.088363 0 3.997612 0 +C C61 1 0.37854406 0.60141339 0.01145928 1 -0.117772 0 -0.09311 -0.13708 0 3.992673 0 +C C62 1 0.37798904 0.32045281 0.97601563 1 0.03661 0 -0.087033 -0.088784 0 3.999547 0 +C C63 1 0.37839926 0.41084020 0.97513496 1 -0.113098 0 -0.092614 -0.13642 0 3.991819 0 +N N64 1 0.86633530 0.00698288 0.99288377 1 -0.964646 0 -0.339255 -0.102497 0 3.450369 0 +N N65 1 0.13404468 0.00700682 0.99287674 1 -0.964923 0 -0.338801 -0.102495 0 3.449076 0 +O O66 1 0.61817654 0.87321047 0.99259276 1 -1.170253 0 -0.317237 -0.555602 0 2.353918 0 +O O67 1 0.38213961 0.87315947 0.99402569 1 -1.166868 0 -0.316821 -0.554571 0 2.353695 0 +O O68 1 0.38226456 0.00455451 0.12620781 1 -1.170787 0 -0.316976 -0.553705 0 2.343386 0 +O O69 1 0.38226724 0.00641019 0.86026275 1 -1.163021 0 -0.318415 -0.554105 0 2.336401 0 +O O70 1 0.38215876 0.13897969 0.99275012 1 -1.171449 0 -0.318766 -0.555251 0 2.333402 0 +O O71 1 0.61828081 0.00662118 0.12612131 1 -1.17288 0 -0.317478 -0.554949 0 2.346924 0 +O O72 1 0.61841680 0.00468122 0.86026046 1 -1.165868 0 -0.317796 -0.553451 0 2.337012 0 +O O73 1 0.61839062 0.13898298 0.99397796 1 -1.175296 0 -0.318987 -0.555754 0 2.334211 0 diff --git a/qmof_database/relaxed_structures/qmof-1a77da5.cif b/qmof_database/relaxed_structures/qmof-1a77da5.cif new file mode 100644 index 0000000000000000000000000000000000000000..382b6d287c6c4ec771407d3914686fc48acfc9dc --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-1a77da5.cif @@ -0,0 +1,189 @@ +# generated using pymatgen +data_ZnH10C20(NO3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.85372923 +_cell_length_b 11.32502451 +_cell_length_c 17.80423589 +_cell_angle_alpha 90.00059662 +_cell_angle_beta 89.99986516 +_cell_angle_gamma 105.55543417 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH10C20(NO3)2 +_chemical_formula_sum 'Zn4 H40 C80 N8 O24' +_cell_volume 2108.31376111 +_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 0.45912161 0.86627943 0.99250175 1 1.30215 0 0.681022 0.845572 0 2.387073 0 +Zn Zn1 1 0.04088209 0.13371872 0.49250175 1 1.302342 0 0.681037 0.845564 0 2.387196 0 +Zn Zn2 1 0.54087967 0.13372320 0.00749882 1 1.302776 0 0.680998 0.845481 0 2.387183 0 +Zn Zn3 1 0.95912048 0.86627563 0.50749826 1 1.302595 0 0.681013 0.845492 0 2.387187 0 +H H4 1 0.64905203 0.84007025 0.63430250 1 0.106028 0 0.103467 0.110021 0 0.996678 0 +H H5 1 0.85095614 0.15994530 0.13430839 1 0.106308 0 0.10347 0.110076 0 0.996527 0 +H H6 1 0.35094583 0.15993333 0.36569471 1 0.106293 0 0.103501 0.110121 0 0.996633 0 +H H7 1 0.14906300 0.84006175 0.86569387 1 0.106214 0 0.103499 0.110124 0 0.996509 0 +H H8 1 0.54960403 0.83031715 0.76272759 1 0.114541 0 0.109517 0.119003 0 0.986562 0 +H H9 1 0.95040253 0.16969135 0.26273453 1 0.114845 0 0.10943 0.118931 0 0.986562 0 +H H10 1 0.45040117 0.16967993 0.23727130 1 0.114567 0 0.109519 0.119037 0 0.986558 0 +H H11 1 0.04960608 0.83030478 0.73727166 1 0.11445 0 0.109474 0.118966 0 0.986529 0 +H H12 1 0.70562403 0.21920257 0.78651922 1 0.076242 0 0.108485 0.115839 0 0.990536 0 +H H13 1 0.79438489 0.78080170 0.28651249 1 0.076645 0 0.108476 0.115917 0 0.990427 0 +H H14 1 0.29438339 0.78079264 0.21348585 1 0.076476 0 0.108493 0.115848 0 0.990584 0 +H H15 1 0.20561335 0.21919361 0.71348416 1 0.076385 0 0.10841 0.115782 0 0.990483 0 +H H16 1 0.80706438 0.22786204 0.65903266 1 0.092697 0 0.102607 0.106526 0 1.007682 0 +H H17 1 0.69294420 0.77215208 0.15902545 1 0.092348 0 0.102669 0.106579 0 1.007676 0 +H H18 1 0.19293624 0.77214151 0.34097073 1 0.092697 0 0.102638 0.106539 0 1.007673 0 +H H19 1 0.30705315 0.22785610 0.84097175 1 0.092297 0 0.102656 0.106552 0 1.007585 0 +H H20 1 0.21372051 0.72437922 0.04532462 1 0.161663 0 0.124104 0.101095 0 1.002095 0 +H H21 1 0.28627799 0.27562354 0.54532768 1 0.161502 0 0.124103 0.101095 0 1.002124 0 +H H22 1 0.78628077 0.27562341 0.95467933 1 0.161738 0 0.124102 0.10111 0 1.002009 0 +H H23 1 0.71371423 0.72437642 0.45467290 1 0.161481 0 0.124099 0.101135 0 1.002006 0 +H H24 1 0.08460991 0.50531817 0.05281040 1 0.11244 0 0.119146 0.140284 0 0.988173 0 +H H25 1 0.41539162 0.49468560 0.55281305 1 0.112419 0 0.119168 0.140283 0 0.988131 0 +H H26 1 0.91538954 0.49468447 0.94719130 1 0.112493 0 0.119166 0.14033 0 0.988087 0 +H H27 1 0.58460086 0.50531528 0.44719146 1 0.112458 0 0.119183 0.140381 0 0.987968 0 +H H28 1 0.38340832 0.40844560 0.92638680 1 0.150401 0 0.123627 0.143825 0 0.976737 0 +H H29 1 0.11659165 0.59155148 0.42638637 1 0.150449 0 0.123644 0.143839 0 0.976698 0 +H H30 1 0.61658836 0.59155707 0.07361097 1 0.150343 0 0.123614 0.143838 0 0.976754 0 +H H31 1 0.88340439 0.40845212 0.57361252 1 0.150523 0 0.123649 0.143858 0 0.976783 0 +H H32 1 0.50152633 0.63307401 0.92411722 1 0.139463 0 0.127585 0.109263 0 0.993277 0 +H H33 1 0.99847362 0.36692343 0.42412034 1 0.139492 0 0.127598 0.109285 0 0.993347 0 +H H34 1 0.49846982 0.36692683 0.07588504 1 0.139398 0 0.127584 0.109309 0 0.993274 0 +H H35 1 0.00152333 0.63308016 0.57587967 1 0.139543 0 0.127584 0.109295 0 0.993327 0 +H H36 1 0.89944601 0.13888083 0.83755386 1 0.097693 0 0.112571 0.112804 0 1.010609 0 +H H37 1 0.60055726 0.86110780 0.33755917 1 0.097667 0 0.112588 0.112782 0 1.010557 0 +H H38 1 0.10056038 0.86111715 0.16244054 1 0.097557 0 0.11255 0.112759 0 1.010606 0 +H H39 1 0.39944294 0.13888473 0.66244590 1 0.097503 0 0.112542 0.112752 0 1.010575 0 +H H40 1 0.20901048 0.08701853 0.15898421 1 0.135148 0 0.113874 0.114871 0 1.015064 0 +H H41 1 0.29099440 0.91298236 0.65898814 1 0.13496 0 0.113865 0.11487 0 1.015047 0 +H H42 1 0.79099105 0.91297858 0.84101356 1 0.134937 0 0.113856 0.114818 0 1.015113 0 +H H43 1 0.70900594 0.08701384 0.34101525 1 0.134893 0 0.113864 0.114817 0 1.015166 0 +C C44 1 0.80418769 0.03639184 0.56697472 1 1.548366 0 0.203601 0.572537 0 4.204368 0 +C C45 1 0.69582594 0.96362255 0.06697271 1 1.547397 0 0.203614 0.572753 0 4.20435 0 +C C46 1 0.19581569 0.96361169 0.43302698 1 1.548611 0 0.203624 0.572599 0 4.204238 0 +C C47 1 0.30418326 0.03639470 0.93302842 1 1.548473 0 0.203561 0.572468 0 4.204557 0 +C C48 1 0.73246536 0.03456625 0.63908345 1 -0.101605 0 -0.018709 -0.032728 0 3.965008 0 +C C49 1 0.76754504 0.96544753 0.13908304 1 -0.101623 0 -0.018684 -0.032714 0 3.964506 0 +C C50 1 0.26753132 0.96543643 0.36091545 1 -0.101705 0 -0.018692 -0.032663 0 3.964789 0 +C C51 1 0.23246085 0.03456149 0.86091867 1 -0.101744 0 -0.018693 -0.032661 0 3.964956 0 +C C52 1 0.65870142 0.92255958 0.66777233 1 0.00998 0 -0.08391 -0.088867 0 3.969241 0 +C C53 1 0.84130691 0.07745377 0.16777657 1 0.009069 0 -0.083897 -0.088857 0 3.968796 0 +C C54 1 0.34129829 0.07744398 0.33222544 1 0.00969 0 -0.083995 -0.089051 0 3.969147 0 +C C55 1 0.15870094 0.92255247 0.83222738 1 0.009699 0 -0.083994 -0.089002 0 3.969094 0 +C C56 1 0.60411055 0.91713218 0.73875153 1 -0.052604 0 -0.081732 -0.094134 0 3.96678 0 +C C57 1 0.89589506 0.08287593 0.23875628 1 -0.052561 0 -0.081701 -0.094175 0 3.966881 0 +C C58 1 0.39588928 0.08286863 0.26124737 1 -0.052646 0 -0.081782 -0.094216 0 3.966729 0 +C C59 1 0.10410948 0.91712207 0.76124879 1 -0.052605 0 -0.081706 -0.094185 0 3.96677 0 +C C60 1 0.62289518 0.02391005 0.78209834 1 -0.074626 0 -0.014463 -0.032675 0 3.961692 0 +C C61 1 0.87710994 0.97609694 0.28209727 1 -0.074815 0 -0.014497 -0.032645 0 3.9617 0 +C C62 1 0.37710570 0.97608799 0.21790224 1 -0.075006 0 -0.014399 -0.032618 0 3.961566 0 +C C63 1 0.12288803 0.02389745 0.71790443 1 -0.074852 0 -0.014452 -0.032543 0 3.961479 0 +C C64 1 0.69267008 0.13688024 0.75239955 1 0.022204 0 -0.08295 -0.094451 0 3.968167 0 +C C65 1 0.80733869 0.86312623 0.25239615 1 0.022116 0 -0.082886 -0.094495 0 3.968079 0 +C C66 1 0.30733236 0.86311686 0.24760271 1 0.022384 0 -0.082956 -0.094491 0 3.96833 0 +C C67 1 0.19266008 0.13687091 0.74760274 1 0.022317 0 -0.082906 -0.094393 0 3.96811 0 +C C68 1 0.74786054 0.14187723 0.68154167 1 -0.055732 0 -0.085388 -0.094788 0 3.973809 0 +C C69 1 0.75215121 0.85813539 0.18153832 1 -0.055045 0 -0.085431 -0.094835 0 3.973749 0 +C C70 1 0.25214048 0.85812448 0.31846003 1 -0.055749 0 -0.085376 -0.094741 0 3.973858 0 +C C71 1 0.24784811 0.14187002 0.81845945 1 -0.055215 0 -0.085411 -0.09484 0 3.973838 0 +C C72 1 0.57679417 0.01573084 0.86177264 1 1.570371 0 0.21497 0.58149 0 4.18504 0 +C C73 1 0.92320942 0.98427197 0.36177269 1 1.570497 0 0.215001 0.581513 0 4.18519 0 +C C74 1 0.42320708 0.98426536 0.13822794 1 1.570301 0 0.215067 0.581613 0 4.184951 0 +C C75 1 0.07678839 0.01571231 0.63822845 1 1.570636 0 0.215031 0.581659 0 4.184958 0 +C C76 1 0.24672032 0.65137976 0.01923674 1 0.476685 0 0.060544 0.121571 0 3.892078 0 +C C77 1 0.25328248 0.34862161 0.51923865 1 0.477266 0 0.060542 0.121517 0 3.892103 0 +C C78 1 0.75327728 0.34862291 0.98076440 1 0.477142 0 0.06058 0.121568 0 3.89196 0 +C C79 1 0.74671433 0.65137830 0.48076081 1 0.477268 0 0.060576 0.121467 0 3.892206 0 +C C80 1 0.17559121 0.52975448 0.02305233 1 -0.004782 0 -0.071288 -0.194374 0 3.918025 0 +C C81 1 0.32440884 0.47024698 0.52305214 1 -0.00528 0 -0.07134 -0.194394 0 3.918083 0 +C C82 1 0.82440548 0.47024820 0.97694825 1 -0.005331 0 -0.07131 -0.194368 0 3.91801 0 +C C83 1 0.67558521 0.52975296 0.47694732 1 -0.005748 0 -0.071388 -0.19451 0 3.917953 0 +C C84 1 0.22535700 0.44163493 0.98917546 1 0.320923 0 0.116876 0.246524 0 4.01195 0 +C C85 1 0.27464328 0.55836411 0.48917514 1 0.320838 0 0.116858 0.246503 0 4.011938 0 +C C86 1 0.77463705 0.55836501 0.01082231 1 0.320653 0 0.116813 0.246411 0 4.012189 0 +C C87 1 0.72535406 0.44163764 0.51082376 1 0.321129 0 0.116885 0.246571 0 4.011985 0 +C C88 1 0.34273862 0.47661665 0.95230954 1 0.055528 0 -0.068438 -0.19349 0 3.913119 0 +C C89 1 0.15726294 0.52337993 0.45231141 1 0.055472 0 -0.068429 -0.193458 0 3.913131 0 +C C90 1 0.65725623 0.52338604 0.04768823 1 0.055709 0 -0.068401 -0.193454 0 3.913262 0 +C C91 1 0.84273360 0.47661907 0.54768917 1 0.055488 0 -0.068449 -0.193507 0 3.913275 0 +C C92 1 0.40825118 0.60046704 0.95115457 1 0.437241 0 0.063187 0.111649 0 3.897606 0 +C C93 1 0.09174724 0.39953138 0.45115682 1 0.437312 0 0.063239 0.111584 0 3.897658 0 +C C94 1 0.59174367 0.39953565 0.04884433 1 0.437215 0 0.063148 0.111537 0 3.89759 0 +C C95 1 0.90824734 0.60047039 0.54884263 1 0.437406 0 0.063291 0.111612 0 3.897641 0 +C C96 1 0.18885315 0.24696307 0.05374632 1 1.351646 0 0.252178 0.461966 0 4.073887 0 +C C97 1 0.31114705 0.75303614 0.55374803 1 1.351999 0 0.25224 0.462062 0 4.073676 0 +C C98 1 0.81114588 0.75303499 0.94625033 1 1.351965 0 0.252294 0.462165 0 4.073841 0 +C C99 1 0.68885003 0.24696470 0.44625030 1 1.351777 0 0.252169 0.461988 0 4.074001 0 +C C100 1 0.11849562 0.11607876 0.05673511 1 -0.015259 0 0.000948 -0.055223 0 3.964377 0 +C C101 1 0.38150932 0.88392412 0.55673647 1 -0.015252 0 0.000955 -0.055293 0 3.964489 0 +C C102 1 0.88151195 0.88392013 0.94326210 1 -0.015265 0 0.001009 -0.05517 0 3.964218 0 +C C103 1 0.61848526 0.11607766 0.44326299 1 -0.015097 0 0.000944 -0.055237 0 3.964322 0 +C C104 1 0.03057778 0.06400083 0.99917927 1 -0.013861 0 0.008391 0.033426 0 3.984284 0 +C C105 1 0.46942041 0.93599748 0.49918230 1 -0.013925 0 0.00832 0.033474 0 3.984334 0 +C C106 1 0.96942769 0.93599716 0.00081569 1 0.048652 0 0.00832 0.033282 0 3.984374 0 +C C107 1 0.53057049 0.06400433 0.50081660 1 0.048333 0 0.00838 0.033355 0 3.984433 0 +C C108 1 0.00241703 0.13596211 0.93985320 1 -0.057773 0 -0.001314 -0.063779 0 3.982572 0 +C C109 1 0.49758177 0.86403429 0.43985346 1 -0.057818 0 -0.001301 -0.063792 0 3.982614 0 +C C110 1 0.99758515 0.86403408 0.06014401 1 -0.057839 0 -0.001251 -0.063601 0 3.98235 0 +C C111 1 0.50241229 0.13596565 0.56014544 1 -0.057489 0 -0.001335 -0.063736 0 3.982415 0 +C C112 1 0.06383758 0.26903738 0.93772713 1 1.335716 0 0.247664 0.446049 0 4.096152 0 +C C113 1 0.43615729 0.73096454 0.43772828 1 1.335611 0 0.247621 0.445959 0 4.096129 0 +C C114 1 0.93616237 0.73096067 0.06227007 1 1.336072 0 0.247616 0.445921 0 4.096287 0 +C C115 1 0.56383231 0.26903912 0.56227061 1 1.334965 0 0.247701 0.446159 0 4.096069 0 +C C116 1 0.91805932 0.08202860 0.88319785 1 0.095646 0 -0.055582 -0.051007 0 3.898635 0 +C C117 1 0.58194164 0.91796540 0.38320020 1 0.095635 0 -0.05556 -0.050878 0 3.898752 0 +C C118 1 0.08194470 0.91796757 0.11679824 1 0.09583 0 -0.055638 -0.051018 0 3.898633 0 +C C119 1 0.41805739 0.08203266 0.61680206 1 0.095776 0 -0.055529 -0.050924 0 3.898564 0 +C C120 1 0.14199327 0.04400623 0.11517544 1 -0.026562 0 -0.054624 -0.04631 0 3.890557 0 +C C121 1 0.35801249 0.95599393 0.61517844 1 -0.026336 0 -0.054639 -0.046337 0 3.890503 0 +C C122 1 0.85801285 0.95599084 0.88482008 1 -0.026352 0 -0.054618 -0.046213 0 3.89033 0 +C C123 1 0.64198417 0.04400231 0.38482214 1 -0.026276 0 -0.054644 -0.046316 0 3.890583 0 +N N124 1 0.36098131 0.68569400 0.98443460 1 -1.246097 0 -0.32105 -0.209014 0 3.522595 0 +N N125 1 0.13901831 0.31430589 0.48443791 1 -1.246109 0 -0.321089 -0.20893 0 3.52247 0 +N N126 1 0.63901537 0.31430868 0.01556485 1 -1.245985 0 -0.321032 -0.208963 0 3.522627 0 +N N127 1 0.86097692 0.68569496 0.51556098 1 -1.246144 0 -0.321143 -0.208918 0 3.522678 0 +N N128 1 0.15688120 0.31411198 0.99332691 1 -1.189224 0 -0.232735 -0.239426 0 3.581278 0 +N N129 1 0.34312028 0.68588804 0.49332733 1 -1.189238 0 -0.232763 -0.239459 0 3.581291 0 +N N130 1 0.84311732 0.68589068 0.00667255 1 -1.189161 0 -0.232745 -0.239462 0 3.581311 0 +N N131 1 0.65687535 0.31411097 0.50667156 1 -1.189041 0 -0.232796 -0.239628 0 3.58134 0 +O O132 1 0.80137939 0.93315098 0.53780206 1 -1.18586 0 -0.324297 -0.575935 0 2.351032 0 +O O133 1 0.69863669 0.06685556 0.03779858 1 -1.185319 0 -0.324302 -0.576063 0 2.351495 0 +O O134 1 0.19862557 0.06685162 0.46219739 1 -1.185997 0 -0.324286 -0.575924 0 2.351238 0 +O O135 1 0.30137776 0.93316073 0.96220368 1 -1.185805 0 -0.324326 -0.576027 0 2.35118 0 +O O136 1 0.86815121 0.14041288 0.54143166 1 -1.171652 0 -0.32482 -0.560675 0 2.302687 0 +O O137 1 0.63186080 0.85959559 0.04143074 1 -1.171258 0 -0.324848 -0.560841 0 2.302409 0 +O O138 1 0.13186162 0.85959147 0.45857510 1 -1.171584 0 -0.324854 -0.560755 0 2.302549 0 +O O139 1 0.36814327 0.14041988 0.95856928 1 -1.171706 0 -0.324713 -0.560603 0 2.302691 0 +O O140 1 0.52677713 0.90845624 0.88766387 1 -1.158752 0 -0.313005 -0.540662 0 2.34861 0 +O O141 1 0.97322071 0.09154613 0.38766576 1 -1.158456 0 -0.313041 -0.540727 0 2.348784 0 +O O142 1 0.47322150 0.09153722 0.11233558 1 -1.158667 0 -0.313045 -0.540695 0 2.348565 0 +O O143 1 0.02678051 0.90843720 0.61233762 1 -1.158691 0 -0.313064 -0.540802 0 2.348656 0 +O O144 1 0.59334214 0.11577718 0.89762173 1 -1.160643 0 -0.310657 -0.545244 0 2.366159 0 +O O145 1 0.90666647 0.88422434 0.39761889 1 -1.161071 0 -0.310662 -0.545252 0 2.366279 0 +O O146 1 0.40666043 0.88421716 0.10238109 1 -1.160682 0 -0.310686 -0.545288 0 2.366167 0 +O O147 1 0.09333146 0.11575719 0.60237944 1 -1.160803 0 -0.310615 -0.545322 0 2.36623 0 +O O148 1 0.26999814 0.29843439 0.09981412 1 -1.111165 0 -0.270496 -0.435399 0 2.087775 0 +O O149 1 0.23000420 0.70156647 0.59981448 1 -1.111451 0 -0.270495 -0.4354 0 2.08775 0 +O O150 1 0.73000655 0.70156728 0.90018477 1 -1.1115 0 -0.270535 -0.435466 0 2.087953 0 +O O151 1 0.76999403 0.29842884 0.40018778 1 -1.111401 0 -0.270455 -0.435337 0 2.088067 0 +O O152 1 0.03820602 0.33947440 0.89117105 1 -1.118167 0 -0.278924 -0.446099 0 2.078033 0 +O O153 1 0.46178381 0.66052220 0.39116495 1 -1.118102 0 -0.278886 -0.446037 0 2.077753 0 +O O154 1 0.96179156 0.66052183 0.10882728 1 -1.118511 0 -0.278872 -0.446025 0 2.078106 0 +O O155 1 0.53820158 0.33947967 0.60882776 1 -1.117444 0 -0.278879 -0.446083 0 2.077932 0 diff --git a/qmof_database/relaxed_structures/qmof-1b7824b.cif b/qmof_database/relaxed_structures/qmof-1b7824b.cif new file mode 100644 index 0000000000000000000000000000000000000000..95a9fac7e45a030d16f64d5da9a810fd17a60ace --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-1b7824b.cif @@ -0,0 +1,123 @@ +# generated using pymatgen +data_CaH16C11(NO4)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.20697441 +_cell_length_b 9.72993026 +_cell_length_c 9.72988156 +_cell_angle_alpha 78.82867552 +_cell_angle_beta 75.00450018 +_cell_angle_gamma 75.00437263 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CaH16C11(NO4)2 +_chemical_formula_sum 'Ca2 H32 C22 N4 O16' +_cell_volume 718.22155016 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Ca Ca0 1 0.24999961 0.53927236 0.46072903 1 0 1.541377 0 1.134001 0 0 1.409023 0 1.491509 0 0 1.454416 0 1.445352 0 0 0.874109 1.373596 0 1.524766 0 +Ca Ca1 1 0.75000072 0.46072995 0.53927327 1 0 1.541367 0 1.133999 0 0 1.409015 0 1.491508 0 0 1.454408 0 1.445353 0 0 0.874118 1.373588 0 1.524764 0 +H H2 1 0.12431375 0.39951727 0.95098510 1 0 0.287967 0 0.882462 0 0 0.266551 0 0.949056 0 0 0.275415 0 0.942285 0 0 0.315558 0.259983 0 0.954375 0 +H H3 1 0.37568737 0.04901798 0.60047900 1 0 0.287936 0 0.882466 0 0 0.266525 0 0.949059 0 0 0.275419 0 0.942248 0 0 0.315572 0.259957 0 0.954377 0 +H H4 1 0.87568490 0.60048184 0.04901610 1 0 0.287939 0 0.882488 0 0 0.266533 0 0.949076 0 0 0.275398 0 0.942303 0 0 0.315568 0.259966 0 0.954395 0 +H H5 1 0.62431401 0.95098540 0.39951981 1 0 0.287937 0 0.88246 0 0 0.266525 0 0.949053 0 0 0.275375 0 0.942296 0 0 0.31556 0.259957 0 0.954372 0 +H H6 1 0.33253925 0.33205237 0.17306380 1 0 0.111545 0 0.907753 0 0 0.126585 0 0.964549 0 0 0.129131 0 0.962588 0 0 0.122037 0.124707 0 0.966081 0 +H H7 1 0.16746026 0.82693945 0.66794104 1 0 0.111515 0 0.907802 0 0 0.126594 0 0.964602 0 0 0.12914 0 0.962639 0 0 0.122032 0.124715 0 0.966135 0 +H H8 1 0.66745814 0.66794675 0.82693766 1 0 0.111573 0 0.907818 0 0 0.126595 0 0.964593 0 0 0.129152 0 0.962636 0 0 0.122044 0.124717 0 0.966126 0 +H H9 1 0.83254145 0.17306286 0.33205482 1 0 0.111534 0 0.907781 0 0 0.12658 0 0.964582 0 0 0.129124 0 0.962618 0 0 0.122032 0.124701 0 0.966115 0 +H H10 1 0.10580068 0.34015479 0.20414302 1 0 0.137955 0 0.915235 0 0 0.148431 0 0.976549 0 0 0.151829 0 0.97419 0 0 0.130616 0.145997 0 0.978303 0 +H H11 1 0.39419830 0.79586012 0.65983998 1 0 0.13797 0 0.91524 0 0 0.148462 0 0.976576 0 0 0.151858 0 0.97422 0 0 0.130626 0.146028 0 0.978329 0 +H H12 1 0.89419644 0.65984541 0.79585829 1 0 0.138008 0 0.915238 0 0 0.148455 0 0.976555 0 0 0.151861 0 0.974204 0 0 0.13062 0.146036 0 0.97829 0 +H H13 1 0.60580087 0.20414221 0.34015639 1 0 0.137971 0 0.915232 0 0 0.148451 0 0.97655 0 0 0.151848 0 0.97419 0 0 0.130617 0.146019 0 0.978303 0 +H H14 1 0.49831539 0.31158246 0.85745272 1 0 0.127751 0 0.91326 0 0 0.139108 0 0.974424 0 0 0.142697 0 0.971183 0 0 0.129901 0.1363 0 0.97729 0 +H H15 1 0.00168778 0.14255112 0.68841537 1 0 0.127731 0 0.913267 0 0 0.139094 0 0.974432 0 0 0.142678 0 0.971191 0 0 0.129911 0.136285 0 0.977298 0 +H H16 1 0.50168829 0.68841661 0.14254952 1 0 0.127759 0 0.91327 0 0 0.13913 0 0.974432 0 0 0.142718 0 0.971192 0 0 0.129905 0.136322 0 0.977299 0 +H H17 1 0.99831191 0.85744906 0.31158336 1 0 0.127741 0 0.913267 0 0 0.139089 0 0.974425 0 0 0.142673 0 0.971186 0 0 0.129906 0.136281 0 0.977293 0 +H H18 1 0.42272373 0.47476710 0.93253655 1 0 0.107413 0 0.935596 0 0 0.122808 0 0.992938 0 0 0.124284 0 0.992468 0 0 0.121789 0.121709 0 0.993383 0 +H H19 1 0.07727062 0.06746511 0.52523457 1 0 0.107446 0 0.935595 0 0 0.122836 0 0.992956 0 0 0.124309 0 0.992486 0 0 0.121795 0.121736 0 0.993401 0 +H H20 1 0.57727034 0.52523527 0.06746395 1 0 0.107458 0 0.935579 0 0 0.122853 0 0.992935 0 0 0.12433 0 0.992466 0 0 0.121801 0.121753 0 0.99338 0 +H H21 1 0.92272875 0.93253614 0.47476608 1 0 0.107451 0 0.935604 0 0 0.122824 0 0.992963 0 0 0.124297 0 0.992492 0 0 0.121789 0.121724 0 0.993409 0 +H H22 1 0.13633279 0.16126399 0.06173104 1 0 0.084232 0 0.909951 0 0 0.100266 0 0.96836 0 0 0.101753 0 0.967177 0 0 0.115138 0.099055 0 0.969387 0 +H H23 1 0.36366779 0.93826888 0.83873408 1 0 0.084248 0 0.909971 0 0 0.100276 0 0.968369 0 0 0.101764 0 0.967187 0 0 0.115159 0.099066 0 0.969396 0 +H H24 1 0.86366713 0.83873511 0.93826991 1 0 0.084258 0 0.909936 0 0 0.100288 0 0.968352 0 0 0.101777 0 0.967168 0 0 0.115153 0.099078 0 0.969379 0 +H H25 1 0.63633624 0.06172912 0.16126314 1 0 0.084227 0 0.909924 0 0 0.100265 0 0.968328 0 0 0.101751 0 0.967147 0 0 0.115148 0.099053 0 0.969359 0 +H H26 1 0.36745647 0.12627632 0.01972632 1 0 0.074565 0 0.908746 0 0 0.092574 0 0.965565 0 0 0.093392 0 0.965187 0 0 0.111565 0.091766 0 0.966079 0 +H H27 1 0.13254870 0.98027402 0.87372014 1 0 0.074561 0 0.908837 0 0 0.092573 0 0.965633 0 0 0.093388 0 0.965256 0 0 0.11158 0.091764 0 0.966151 0 +H H28 1 0.63254314 0.87372386 0.98027655 1 0 0.074524 0 0.90883 0 0 0.092601 0 0.965568 0 0 0.09342 0 0.965189 0 0 0.111585 0.091792 0 0.966089 0 +H H29 1 0.86745556 0.01972290 0.12628032 1 0 0.074554 0 0.908806 0 0 0.092611 0 0.965552 0 0 0.093431 0 0.965175 0 0 0.111589 0.0918 0 0.966076 0 +H H30 1 0.36446113 0.19713000 0.75649386 1 0 0.105937 0 0.953331 0 0 0.11696 0 1.018424 0 0 0.118887 0 1.017721 0 0 0.110486 0.115556 0 1.018866 0 +H H31 1 0.13553668 0.24350389 0.80286841 1 0 0.105923 0 0.953339 0 0 0.116967 0 1.018409 0 0 0.118892 0 1.017711 0 0 0.110497 0.115563 0 1.018852 0 +H H32 1 0.63554031 0.80286802 0.24350801 1 0 0.105973 0 0.953376 0 0 0.116987 0 1.018463 0 0 0.118913 0 1.017762 0 0 0.110499 0.115583 0 1.018904 0 +H H33 1 0.86446377 0.75649306 0.19713386 1 0 0.105942 0 0.953386 0 0 0.11696 0 1.018475 0 0 0.118886 0 1.017775 0 0 0.110513 0.115556 0 1.018918 0 +C C34 1 0.16817764 0.54682096 0.12866821 1 0 0.691838 0 3.916977 0 0 0.644058 0 4.229046 0 0 0.677864 0 4.218907 0 0 0.20967 0.620923 0 4.235272 0 +C C35 1 0.33182376 0.87133374 0.45317318 1 0 0.691948 0 3.917108 0 0 0.644223 0 4.229131 0 0 0.678029 0 4.218988 0 0 0.209766 0.621086 0 4.23536 0 +C C36 1 0.83182198 0.45317922 0.87133362 1 0 0.691834 0 3.917113 0 0 0.644083 0 4.229084 0 0 0.677902 0 4.218948 0 0 0.209722 0.620946 0 4.235314 0 +C C37 1 0.66817822 0.12866750 0.54682283 1 0 0.691842 0 3.917139 0 0 0.644063 0 4.229199 0 0 0.677867 0 4.219061 0 0 0.209714 0.620926 0 4.235427 0 +C C38 1 0.21476563 0.38190869 0.13266530 1 0 -0.17722 0 3.517878 0 0 -0.241442 0 3.779291 0 0 -0.24157 0 3.781788 0 0 -0.060694 -0.241199 0 3.777399 0 +C C39 1 0.28523544 0.86733564 0.61808499 1 0 -0.177256 0 3.517951 0 0 -0.241605 0 3.779468 0 0 -0.241728 0 3.781968 0 0 -0.060713 -0.24136 0 3.777572 0 +C C40 1 0.78523275 0.61809150 0.86733575 1 0 -0.1774 0 3.518093 0 0 -0.241548 0 3.779413 0 0 -0.24173 0 3.781973 0 0 -0.060714 -0.241315 0 3.777511 0 +C C41 1 0.71476682 0.13266452 0.38191013 1 0 -0.177236 0 3.517911 0 0 -0.241497 0 3.779359 0 0 -0.241613 0 3.781844 0 0 -0.060688 -0.241254 0 3.777465 0 +C C42 1 0.33530255 0.48029169 0.74278512 1 0 0.689063 0 3.910502 0 0 0.640538 0 4.213063 0 0 0.67405 0 4.206043 0 0 0.219971 0.617786 0 4.217008 0 +C C43 1 0.16469858 0.25721315 0.51970679 1 0 0.689008 0 3.910413 0 0 0.640521 0 4.212931 0 0 0.674031 0 4.205914 0 0 0.219957 0.61777 0 4.216876 0 +C C44 1 0.66469531 0.51971065 0.25721461 1 0 0.688902 0 3.910751 0 0 0.640409 0 4.213305 0 0 0.673924 0 4.206284 0 0 0.21989 0.617657 0 4.217247 0 +C C45 1 0.83530076 0.74278809 0.48029593 1 0 0.688951 0 3.910541 0 0 0.640512 0 4.212961 0 0 0.674023 0 4.20594 0 0 0.219943 0.617761 0 4.216906 0 +C C46 1 0.38556960 0.39988349 0.88211346 1 0 -0.165358 0 3.53102 0 0 -0.225503 0 3.77925 0 0 -0.226214 0 3.784276 0 0 -0.055305 -0.225102 0 3.776218 0 +C C47 1 0.11443212 0.11788822 0.60011378 1 0 -0.165358 0 3.531013 0 0 -0.225542 0 3.779285 0 0 -0.226242 0 3.784318 0 0 -0.055322 -0.225141 0 3.776256 0 +C C48 1 0.61443032 0.60011561 0.11788749 1 0 -0.165426 0 3.53105 0 0 -0.225632 0 3.779373 0 0 -0.226341 0 3.784393 0 0 -0.055347 -0.225232 0 3.776344 0 +C C49 1 0.88556753 0.88211195 0.39988702 1 0 -0.165374 0 3.531093 0 0 -0.225496 0 3.779264 0 0 -0.226202 0 3.784305 0 0 -0.055301 -0.225092 0 3.776224 0 +C C50 1 0.25019215 0.18803602 0.98322106 1 0 0.025437 0 3.520144 0 0 -0.037169 0 3.781778 0 0 -0.033116 0 3.7916 0 0 -0.051152 -0.039767 0 3.774987 0 +C C51 1 0.24980892 0.01677873 0.81196206 1 0 0.025387 0 3.520226 0 0 -0.037185 0 3.781812 0 0 -0.033131 0 3.791639 0 0 -0.051173 -0.039785 0 3.775024 0 +C C52 1 0.74980928 0.81196200 0.01678080 1 0 0.025424 0 3.520206 0 0 -0.037218 0 3.781837 0 0 -0.033165 0 3.791657 0 0 -0.051174 -0.039819 0 3.775045 0 +C C53 1 0.75019378 0.98321927 0.18803954 1 0 0.025439 0 3.520111 0 0 -0.037183 0 3.781714 0 0 -0.03313 0 3.791534 0 0 -0.051177 -0.039784 0 3.774924 0 +C C54 1 0.25000026 0.16787228 0.83212733 1 0 -0.181392 0 3.664682 0 0 -0.217336 0 3.912973 0 0 -0.22006 0 3.926434 0 0 -0.167948 -0.215191 0 3.903441 0 +C C55 1 0.75000020 0.83212468 0.16787391 1 0 -0.181506 0 3.6648 0 0 -0.21742 0 3.913088 0 0 -0.220144 0 3.926551 0 0 -0.167998 -0.215272 0 3.903556 0 +N N56 1 0.23866268 0.34472597 0.98553438 1 0 -0.06785 0 3.375654 0 0 0.014818 0 3.584815 0 0 0.002863 0 3.602682 0 0 -0.346556 0.022896 0 3.572795 0 +N N57 1 0.26134002 0.01446532 0.65526936 1 0 -0.067743 0 3.37553 0 0 0.014935 0 3.58477 0 0 0.002956 0 3.602622 0 0 -0.346576 0.023014 0 3.572747 0 +N N58 1 0.76133753 0.65527206 0.01446568 1 0 -0.067657 0 3.375562 0 0 0.014971 0 3.58478 0 0 0.00303 0 3.602654 0 0 -0.34655 0.023049 0 3.572763 0 +N N59 1 0.73866219 0.98553484 0.34472886 1 0 -0.06775 0 3.375585 0 0 0.014893 0 3.584779 0 0 0.002941 0 3.60265 0 0 -0.346559 0.022972 0 3.572759 0 +O O60 1 0.19857925 0.59450179 0.22896079 1 0 -0.693879 0 1.973355 0 0 -0.642144 0 2.230399 0 0 -0.66844 0 2.218153 0 0 -0.376442 -0.622946 0 2.238441 0 +O O61 1 0.30142421 0.77103662 0.40548868 1 0 -0.694027 0 1.973249 0 0 -0.642304 0 2.230277 0 0 -0.668601 0 2.218029 0 0 -0.376589 -0.623107 0 2.238323 0 +O O62 1 0.80142128 0.40549517 0.77103632 1 0 -0.693915 0 1.973284 0 0 -0.642199 0 2.230322 0 0 -0.668495 0 2.218069 0 0 -0.376539 -0.623002 0 2.238366 0 +O O63 1 0.69857837 0.22896247 0.59450453 1 0 -0.693915 0 1.973296 0 0 -0.642182 0 2.230344 0 0 -0.668479 0 2.218098 0 0 -0.376521 -0.622984 0 2.238387 0 +O O64 1 0.10287632 0.61971762 0.02577671 1 0 -0.647595 0 1.918683 0 0 -0.603938 0 2.149009 0 0 -0.626803 0 2.138873 0 0 -0.34523 -0.58775 0 2.155837 0 +O O65 1 0.39712240 0.97422231 0.38027773 1 0 -0.647555 0 1.91881 0 0 -0.603901 0 2.149113 0 0 -0.626765 0 2.138978 0 0 -0.345192 -0.587716 0 2.155942 0 +O O66 1 0.89712084 0.38028258 0.97422255 1 0 -0.647537 0 1.918801 0 0 -0.603902 0 2.149134 0 0 -0.626767 0 2.138992 0 0 -0.345208 -0.587717 0 2.15596 0 +O O67 1 0.60287648 0.02578109 0.61971953 1 0 -0.647563 0 1.918813 0 0 -0.603896 0 2.149139 0 0 -0.626769 0 2.139005 0 0 -0.345206 -0.587711 0 2.155967 0 +O O68 1 0.18372764 0.49342279 0.72770003 1 0 -0.655125 0 1.96886 0 0 -0.599255 0 2.202454 0 0 -0.625635 0 2.195833 0 0 -0.336694 -0.580719 0 2.206852 0 +O O69 1 0.31627193 0.27229905 0.50657217 1 0 -0.65508 0 1.96884 0 0 -0.599203 0 2.202384 0 0 -0.625595 0 2.195779 0 0 -0.336665 -0.580668 0 2.206781 0 +O O70 1 0.81626554 0.50658279 0.27230416 1 0 -0.654981 0 1.968966 0 0 -0.599131 0 2.202562 0 0 -0.625522 0 2.19595 0 0 -0.336619 -0.580595 0 2.206957 0 +O O71 1 0.68372457 0.72770329 0.49343298 1 0 -0.655039 0 1.968884 0 0 -0.599196 0 2.2024 0 0 -0.625582 0 2.195782 0 0 -0.336664 -0.580661 0 2.206797 0 +O O72 1 0.45317594 0.52891024 0.64881453 1 0 -0.716662 0 2.007194 0 0 -0.659101 0 2.261028 0 0 -0.687567 0 2.252645 0 0 -0.36774 -0.638406 0 2.26557 0 +O O73 1 0.04682183 0.35118452 0.47109020 1 0 -0.716683 0 2.007111 0 0 -0.659118 0 2.260914 0 0 -0.687582 0 2.25253 0 0 -0.367746 -0.638421 0 2.265456 0 +O O74 1 0.54682024 0.47108889 0.35118409 1 0 -0.716619 0 2.007198 0 0 -0.659053 0 2.261014 0 0 -0.687521 0 2.252631 0 0 -0.367712 -0.638356 0 2.265554 0 +O O75 1 0.95317578 0.64881353 0.52891450 1 0 -0.716656 0 2.007108 0 0 -0.65912 0 2.260899 0 0 -0.687585 0 2.252515 0 0 -0.367736 -0.638425 0 2.265445 0 diff --git a/qmof_database/relaxed_structures/qmof-1c25053.cif b/qmof_database/relaxed_structures/qmof-1c25053.cif new file mode 100644 index 0000000000000000000000000000000000000000..b12ef3dd46703638a0ab3daf90b2214187a927b7 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-1c25053.cif @@ -0,0 +1,99 @@ +# generated using pymatgen +data_ZnH7C12N5O8 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.59985011 +_cell_length_b 10.98370422 +_cell_length_c 11.05103089 +_cell_angle_alpha 84.39260693 +_cell_angle_beta 90.13146553 +_cell_angle_gamma 95.54992175 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH7C12N5O8 +_chemical_formula_sum 'Zn2 H14 C24 N10 O16' +_cell_volume 1154.19966612 +_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 0.63983760 0.51090857 0.49408485 1 1.295938 0 0.679611 0.815553 0 2.482988 0 +Zn Zn1 1 0.34973332 0.48347544 0.49826803 1 1.279507 0 0.674634 0.815078 0 2.395668 0 +H H2 1 0.28751233 0.86237333 0.49498897 1 0.099477 0 0.102225 0.109076 0 1.020358 0 +H H3 1 0.28637714 0.09635128 0.49041999 1 0.076476 0 0.098801 0.089761 0 1.05743 0 +H H4 1 0.14865271 0.60648122 0.34026407 1 0.187265 0 0.13873 0.126777 0 0.975142 0 +H H5 1 0.10414719 0.37040119 0.65906508 1 0.17041 0 0.135732 0.120019 0 0.98568 0 +H H6 1 0.88789835 0.63338717 0.34588242 1 0.114953 0 0.140464 0.119903 0 0.951839 0 +H H7 1 0.84123971 0.38847696 0.65781358 1 0.155703 0 0.14197 0.126718 0 0.954142 0 +H H8 1 0.02853595 0.87141968 0.59653808 1 0.51151 0 0.310584 0.314358 0 0.97311 0 +H H9 1 0.10080854 0.02115259 0.55396142 1 0.447085 0 0.313175 0.303063 0 0.95095 0 +H H10 1 0.01890999 0.23103548 0.32838575 1 0.52369 0 0.306602 0.313474 0 0.985477 0 +H H11 1 0.09351965 0.09500572 0.36725556 1 0.454809 0 0.319278 0.3132 0 0.925447 0 +H H12 1 0.82582023 0.52692120 0.06342123 1 0.450879 0 0.314038 0.312256 0 0.931173 0 +H H13 1 0.73958433 0.54061841 0.19862968 1 0.484825 0 0.295995 0.300321 0 1.019696 0 +H H14 1 0.73239751 0.55272813 0.77571246 1 0.525672 0 0.296056 0.298719 0 1.014718 0 +H H15 1 0.79515197 0.62387497 0.89888038 1 0.444901 0 0.309594 0.299632 0 0.941197 0 +C C16 1 0.48598816 0.46724144 0.73498096 1 1.540025 0 0.219638 0.618898 0 4.133587 0 +C C17 1 0.48658186 0.51573501 0.25645549 1 1.564685 0 0.218823 0.617152 0 4.136729 0 +C C18 1 0.50791762 0.73559816 0.50570368 1 1.573888 0 0.215457 0.598669 0 4.159474 0 +C C19 1 0.49898702 0.26275880 0.47551028 1 1.578266 0 0.215903 0.597967 0 4.160236 0 +C C20 1 0.77197794 0.91216433 0.54057060 1 0.364794 0 0.071592 -0.078913 0 3.878401 0 +C C21 1 0.76307599 0.14214530 0.40882685 1 0.347175 0 0.068757 -0.085218 0 3.871286 0 +C C22 1 0.89754590 0.98181582 0.50661135 1 0.458039 0 0.121029 0.190483 0 4.035717 0 +C C23 1 0.89300492 0.09610835 0.42779987 1 0.47456 0 0.121504 0.191491 0 4.042592 0 +C C24 1 0.63491415 0.07623274 0.45759692 1 0.033829 0 0.008077 0.033224 0 3.960169 0 +C C25 1 0.63802406 0.95074068 0.50187843 1 0.013503 0 0.006722 0.029307 0 3.963381 0 +C C26 1 0.51011042 0.87239235 0.50612910 1 -0.014844 0 -0.009825 -0.058599 0 3.915266 0 +C C27 1 0.50509579 0.12832866 0.46542132 1 0.004073 0 -0.008856 -0.052964 0 3.915253 0 +C C28 1 0.38354632 0.92394245 0.49411046 1 0.061306 0 -0.087398 -0.09212 0 3.98886 0 +C C29 1 0.38210377 0.05149106 0.48432316 1 -0.044253 0 -0.086443 -0.092985 0 3.999944 0 +C C30 1 0.36949935 0.43348900 0.94238449 1 0.266057 0 0.071213 -0.004117 0 3.951106 0 +C C31 1 0.36515285 0.46010987 0.06220570 1 0.216618 0 0.078414 0.009612 0 3.929737 0 +C C32 1 0.48763508 0.50285535 0.12334117 1 0.123738 0 -0.022564 -0.187604 0 3.909793 0 +C C33 1 0.49201686 0.46560150 0.86977989 1 0.105231 0 -0.024131 -0.18366 0 3.924172 0 +C C34 1 0.61450828 0.52148668 0.05609143 1 0.485575 0 0.125228 0.238438 0 3.985478 0 +C C35 1 0.61415883 0.51303459 0.92660535 1 0.490962 0 0.1181 0.22073 0 3.994757 0 +C C36 1 0.07932808 0.56034650 0.41196658 1 0.527469 0 0.078078 0.069625 0 3.846665 0 +C C37 1 0.05440286 0.42667616 0.58786838 1 0.513731 0 0.081141 0.072742 0 3.835499 0 +C C38 1 0.93684874 0.57346719 0.41440727 1 0.507677 0 0.078299 0.069806 0 3.872937 0 +C C39 1 0.91121141 0.43787165 0.58817931 1 0.529627 0 0.080094 0.073582 0 3.839382 0 +N N40 1 0.85410666 0.51135872 0.50158220 1 -1.222121 0 -0.300843 -0.162395 0 3.537331 0 +N N41 1 0.13644029 0.48719166 0.49892277 1 -1.225117 0 -0.295194 -0.147269 0 3.494963 0 +N N42 1 0.77527194 0.81674273 0.64025686 1 0.319752 0 0.045865 0.534989 0 4.203069 0 +N N43 1 0.75464608 0.24430721 0.31627057 1 0.330994 0 0.046938 0.53639 0 4.201986 0 +N N44 1 0.02728537 0.95090270 0.54042965 1 -1.226053 0 -0.573285 -0.571799 0 3.355839 0 +N N45 1 0.01799422 0.15034536 0.38272888 1 -1.233722 0 -0.565824 -0.562741 0 3.360335 0 +N N46 1 0.24881063 0.36200250 0.89332858 1 0.36655 0 0.046176 0.51968 0 4.240552 0 +N N47 1 0.23006990 0.43149861 0.12964427 1 0.407434 0 0.061868 0.536666 0 4.23527 0 +N N48 1 0.74121142 0.55302289 0.10580108 1 -1.212143 0 -0.584603 -0.588249 0 3.335151 0 +N N49 1 0.73854834 0.55018917 0.86801637 1 -1.264986 0 -0.590177 -0.590912 0 3.35993 0 +O O50 1 0.60318048 0.48373204 0.67729343 1 -1.175861 0 -0.310516 -0.544782 0 2.389295 0 +O O51 1 0.60531348 0.52532196 0.30986406 1 -1.165182 0 -0.308866 -0.539497 0 2.388567 0 +O O52 1 0.36736059 0.45750768 0.68376759 1 -1.157686 0 -0.311214 -0.535135 0 2.353863 0 +O O53 1 0.36986355 0.51538342 0.31046345 1 -1.164867 0 -0.311035 -0.545029 0 2.364545 0 +O O54 1 0.62500253 0.69324971 0.48939543 1 -1.163889 0 -0.318607 -0.55534 0 2.398624 0 +O O55 1 0.61499874 0.32499555 0.49278117 1 -1.161903 0 -0.315401 -0.559124 0 2.415181 0 +O O56 1 0.39001477 0.67195149 0.51501052 1 -1.169499 0 -0.311367 -0.539845 0 2.309643 0 +O O57 1 0.37929499 0.30355889 0.47430945 1 -1.15673 0 -0.310874 -0.527618 0 2.299182 0 +O O58 1 0.88214194 0.75840614 0.65323761 1 -0.51967 0 -0.160346 -0.379691 0 1.918447 0 +O O59 1 0.67625424 0.80028418 0.71363177 1 -0.446001 0 -0.125944 -0.321639 0 1.912212 0 +O O60 1 0.85918322 0.32242334 0.29989494 1 -0.500384 0 -0.15126 -0.376318 0 1.972942 0 +O O61 1 0.64799601 0.24763220 0.25313291 1 -0.441284 0 -0.125117 -0.319553 0 1.916967 0 +O O62 1 0.27122693 0.26523242 0.85106172 1 -0.438594 0 -0.143132 -0.334178 0 1.881217 0 +O O63 1 0.13175410 0.40097637 0.89940264 1 -0.460313 0 -0.153858 -0.359727 0 1.904064 0 +O O64 1 0.15547052 0.51628693 0.13427449 1 -0.427001 0 -0.123238 -0.322694 0 1.923448 0 +O O65 1 0.20071726 0.32388495 0.17317201 1 -0.436553 0 -0.126485 -0.317647 0 1.890681 0 diff --git a/qmof_database/relaxed_structures/qmof-209afa4.cif b/qmof_database/relaxed_structures/qmof-209afa4.cif new file mode 100644 index 0000000000000000000000000000000000000000..6ef809441e7c80f4415b478c03cce7b9a0906b3f --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-209afa4.cif @@ -0,0 +1,125 @@ +# generated using pymatgen +data_ZnH6C25(N2O5)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 13.20478487 +_cell_length_b 14.43634676 +_cell_length_c 28.06669169 +_cell_angle_alpha 89.99996249 +_cell_angle_beta 90.00009076 +_cell_angle_gamma 89.97601552 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH6C25(N2O5)2 +_chemical_formula_sum 'Zn2 H12 C50 N8 O20' +_cell_volume 5350.32078278 +_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 0.39443661 0.50001510 0.49999979 1 1.334806 0 0.688742 0.881947 0 2.417937 0 +Zn Zn1 1 0.60556312 0.49998463 0.50000015 1 1.315993 0 0.688724 0.881925 0 2.417992 0 +H H2 1 0.33783699 0.51533388 0.65271141 1 0.176344 0 0.125711 0.141341 0 0.981358 0 +H H3 1 0.33792982 0.48399185 0.34729173 1 0.179581 0 0.125756 0.141211 0 0.982195 0 +H H4 1 0.66216225 0.48466615 0.65271284 1 0.1765 0 0.125689 0.14125 0 0.981287 0 +H H5 1 0.66207115 0.51600896 0.34729173 1 0.179556 0 0.125749 0.141188 0 0.982214 0 +H H6 1 0.47677908 0.73203318 0.87783592 1 0.134468 0 0.11965 0.125001 0 0.971984 0 +H H7 1 0.47810370 0.26788828 0.12216759 1 0.116258 0 0.119733 0.125081 0 0.972798 0 +H H8 1 0.52321486 0.26796421 0.87783663 1 0.13439 0 0.11962 0.124944 0 0.972002 0 +H H9 1 0.52189197 0.73210964 0.12216794 1 0.116336 0 0.119731 0.125135 0 0.972823 0 +H H10 1 0.51755724 0.73463325 0.03403002 1 0.063453 0 0.109406 0.107745 0 1.003452 0 +H H11 1 0.51908296 0.26544199 0.96598204 1 0.063932 0 0.10945 0.107942 0 1.003006 0 +H H12 1 0.48243557 0.26536490 0.03402966 1 0.063442 0 0.109451 0.107825 0 1.003412 0 +H H13 1 0.48091309 0.73455725 0.96598097 1 0.063982 0 0.109425 0.107933 0 1.003062 0 +C C14 1 0.49997819 0.67974688 0.49999694 1 1.618674 0 0.222934 0.657585 0 4.250992 0 +C C15 1 0.50002003 0.32025285 0.49999587 1 1.618682 0 0.222986 0.657724 0 4.250838 0 +C C16 1 0.49999942 0.50000044 0.59303997 1 1.572171 0 0.224427 0.603395 0 4.159422 0 +C C17 1 0.49999955 0.50000068 0.40696211 1 1.572421 0 0.224456 0.603182 0 4.159066 0 +C C18 1 0.49021856 0.58674648 0.82068454 1 1.293156 0 0.242307 0.452123 0 4.104496 0 +C C19 1 0.49067901 0.41322000 0.17932609 1 1.299681 0 0.242987 0.454414 0 4.10268 0 +C C20 1 0.50977727 0.41324897 0.82068490 1 1.298471 0 0.242146 0.452035 0 4.104526 0 +C C21 1 0.50932234 0.58677639 0.17932609 1 1.299539 0 0.242938 0.454185 0 4.103003 0 +C C22 1 0.59012041 0.49295625 0.72122287 1 0.179345 0 0.09456 0.022851 0 3.864803 0 +C C23 1 0.59007668 0.50747988 0.27878348 1 0.177295 0 0.09502 0.023247 0 3.864075 0 +C C24 1 0.40987627 0.50703876 0.72122180 1 0.179311 0 0.094507 0.022756 0 3.864782 0 +C C25 1 0.40992535 0.49251557 0.27878312 1 0.17709 0 0.095108 0.023318 0 3.864054 0 +C C26 1 0.59079404 0.49174894 0.67169798 1 0.06118 0 -0.050579 -0.095367 0 3.889743 0 +C C27 1 0.59074350 0.50864493 0.32830766 1 0.059481 0 -0.051265 -0.097001 0 3.891687 0 +C C28 1 0.40920382 0.50824896 0.67169726 1 0.061284 0 -0.050596 -0.095476 0 3.889804 0 +C C29 1 0.40925811 0.49135385 0.32830766 1 0.059461 0 -0.051236 -0.096986 0 3.891592 0 +C C30 1 0.49999767 0.49999747 0.74744292 1 0.400572 0 0.129272 0.145069 0 3.966652 0 +C C31 1 0.50000130 0.49999741 0.25256486 1 0.400465 0 0.129256 0.145513 0 3.96629 0 +C C32 1 0.49999893 0.49999867 0.89814469 1 0.040798 0 0.01174 0.045046 0 3.978535 0 +C C33 1 0.50000080 0.49999829 0.10186416 1 0.04219 0 0.011845 0.046861 0 3.979735 0 +C C34 1 0.49202420 0.58497450 0.87310112 1 -0.000489 0 -0.00535 -0.060072 0 3.97746 0 +C C35 1 0.49245162 0.41500792 0.12691164 1 -0.002168 0 -0.005814 -0.061697 0 3.978414 0 +C C36 1 0.50797350 0.41502290 0.87310183 1 -0.000299 0 -0.00543 -0.060333 0 3.977686 0 +C C37 1 0.50754863 0.58498999 0.12691200 1 -0.002188 0 -0.005782 -0.061591 0 3.978391 0 +C C38 1 0.48441940 0.66786040 0.89798328 1 0.06219 0 -0.061724 -0.058898 0 3.954965 0 +C C39 1 0.48536176 0.33209777 0.10202592 1 0.080939 0 -0.061892 -0.059014 0 3.955848 0 +C C40 1 0.51557620 0.33213693 0.89798400 1 0.062027 0 -0.061665 -0.058733 0 3.955098 0 +C C41 1 0.51463605 0.66790021 0.10202627 1 0.080895 0 -0.062041 -0.059328 0 3.956055 0 +C C42 1 0.49999960 0.49999899 0.64663482 1 0.093766 0 0.000491 3.8e-05 0 3.929804 0 +C C43 1 0.50000089 0.49999936 0.35336940 1 0.090848 0 0.000803 0.002031 0 3.92892 0 +C C44 1 0.50292737 0.58634642 0.02600770 1 -0.101106 0 0.008946 0.044961 0 3.972595 0 +C C45 1 0.50354197 0.41366786 0.97400186 1 -0.001046 0 0.009099 0.044517 0 3.971426 0 +C C46 1 0.49707295 0.41365244 0.02600805 1 -0.101097 0 0.008954 0.044994 0 3.972545 0 +C C47 1 0.49645792 0.58633067 0.97400151 1 -0.001036 0 0.009085 0.044484 0 3.971438 0 +C C48 1 0.50000062 0.49999974 0.05090767 1 0.027949 0 0.00698 -0.00155 0 3.917788 0 +C C49 1 0.49999986 0.49999929 0.94910046 1 0.023436 0 0.007332 0.001968 0 3.91341 0 +C C50 1 0.51182987 0.66835468 0.05232038 1 -0.026077 0 -0.076934 -0.118277 0 3.965743 0 +C C51 1 0.51296161 0.33169354 0.94769132 1 -0.043084 0 -0.077297 -0.119329 0 3.966338 0 +C C52 1 0.48816609 0.33164342 0.05232002 1 -0.02613 0 -0.077042 -0.118562 0 3.96579 0 +C C53 1 0.48703584 0.66830505 0.94769060 1 -0.043064 0 -0.077292 -0.119355 0 3.96631 0 +C C54 1 0.49994617 0.77949304 0.49999373 1 0.211577 0 -0.007205 -0.125782 0 3.837428 0 +C C55 1 0.50005204 0.22050600 0.49999195 1 0.211605 0 -0.007192 -0.125802 0 3.837386 0 +C C56 1 0.49994969 0.86446399 0.49998768 1 -0.208514 0 -0.011965 0.021713 0 4.265356 0 +C C57 1 0.50004928 0.13553505 0.49998554 1 -0.20854 0 -0.011974 0.021668 0 4.26541 0 +C C58 1 0.49997916 0.95728111 0.49998590 1 0.0691 0 -0.000901 -0.003171 0 4.197329 0 +C C59 1 0.50001981 0.04271862 0.49998447 1 -0.162944 0 -0.000718 -0.002934 0 4.197334 0 +C C60 1 0.85130435 0.49998324 0.49999730 1 0.873935 0 0.278299 0.354134 0 4.006922 0 +C C61 1 0.14869463 0.50001788 0.49999765 1 0.873939 0 0.278312 0.35408 0 4.00714 0 +C C62 1 0.95376417 0.49999571 0.49999694 1 0.295278 0 0.082615 0.018621 0 4.003454 0 +C C63 1 0.04623404 0.50000679 0.49999730 1 0.059319 0 0.082671 0.018765 0 4.003403 0 +N N64 1 0.49999708 0.49999741 0.79822090 1 -1.173441 0 -0.242224 -0.24519 0 3.69337 0 +N N65 1 0.50000113 0.49999817 0.20178973 1 -1.176752 0 -0.241755 -0.246448 0 3.693598 0 +N N66 1 0.76299167 0.49997077 0.49999694 1 -0.980729 0 -0.20033 -0.193513 0 2.946313 0 +N N67 1 0.23700655 0.50002896 0.49999801 1 -0.980691 0 -0.200348 -0.193499 0 2.946547 0 +N N68 1 0.31015769 0.51421575 0.74523888 1 0.420574 0 0.065704 0.528831 0 4.193579 0 +N N69 1 0.31023761 0.48491187 0.25476961 1 0.421013 0 0.065516 0.529763 0 4.191137 0 +N N70 1 0.68983839 0.48577989 0.74524067 1 0.420453 0 0.065658 0.528706 0 4.194 0 +N N71 1 0.68976350 0.51508502 0.25476996 1 0.421233 0 0.065504 0.529693 0 4.191471 0 +O O72 1 0.41348429 0.64057007 0.49949564 1 -1.134426 0 -0.310888 -0.538482 0 2.258003 0 +O O73 1 0.58651392 0.35942897 0.49949599 1 -1.134368 0 -0.310915 -0.53854 0 2.25799 0 +O O74 1 0.41349709 0.35944282 0.50050003 1 -1.134626 0 -0.310884 -0.538376 0 2.257542 0 +O O75 1 0.58650113 0.64055621 0.50050145 1 -1.134577 0 -0.310863 -0.53832 0 2.257603 0 +O O76 1 0.41390353 0.50113579 0.57271517 1 -1.157766 0 -0.313163 -0.544805 0 2.302185 0 +O O77 1 0.58609516 0.50114291 0.42728584 1 -1.157963 0 -0.313168 -0.54481 0 2.302072 0 +O O78 1 0.41390408 0.49885909 0.42728513 1 -1.158021 0 -0.313172 -0.544851 0 2.302097 0 +O O79 1 0.58609594 0.49886514 0.57271552 1 -1.157739 0 -0.313173 -0.544871 0 2.302249 0 +O O80 1 0.48053360 0.65735995 0.79655060 1 -1.107575 0 -0.284291 -0.444211 0 2.049895 0 +O O81 1 0.48140723 0.34255874 0.20345540 1 -1.110066 0 -0.284806 -0.444947 0 2.04847 0 +O O82 1 0.51945828 0.34263418 0.79655167 1 -1.107585 0 -0.284199 -0.444147 0 2.049907 0 +O O83 1 0.51859580 0.65743759 0.20345576 1 -1.109945 0 -0.284745 -0.444816 0 2.048519 0 +O O84 1 0.24378275 0.55820822 0.72385019 1 -0.433933 0 -0.130095 -0.324925 0 1.853624 0 +O O85 1 0.29922972 0.47504790 0.78411415 1 -0.43852 0 -0.124583 -0.317137 0 1.891372 0 +O O86 1 0.24409250 0.44070744 0.27617505 1 -0.429843 0 -0.129239 -0.324456 0 1.853148 0 +O O87 1 0.29910090 0.52398829 0.21588081 1 -0.440724 0 -0.125352 -0.318369 0 1.890185 0 +O O88 1 0.75621470 0.44178817 0.72385268 1 -0.433881 0 -0.130031 -0.324808 0 1.85371 0 +O O89 1 0.70076435 0.52494626 0.78411628 1 -0.438406 0 -0.124624 -0.317201 0 1.891702 0 +O O90 1 0.75590799 0.55929078 0.27617505 1 -0.429818 0 -0.129205 -0.324402 0 1.853242 0 +O O91 1 0.70090070 0.47600731 0.21588152 1 -0.441212 0 -0.125354 -0.318352 0 1.890409 0 diff --git a/qmof_database/relaxed_structures/qmof-23432b4.cif b/qmof_database/relaxed_structures/qmof-23432b4.cif new file mode 100644 index 0000000000000000000000000000000000000000..e092d4ef71ebe672f85891bf71a1c7c8d3e0b4c7 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-23432b4.cif @@ -0,0 +1,96 @@ +# generated using pymatgen +data_Zn3H14C14(NO2)6 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.30656165 +_cell_length_b 7.96089870 +_cell_length_c 10.01205113 +_cell_angle_alpha 108.56490283 +_cell_angle_beta 96.99844865 +_cell_angle_gamma 107.46256973 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn3H14C14(NO2)6 +_chemical_formula_sum 'Zn3 H14 C14 N6 O12' +_cell_volume 511.17868968 +_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 0.49999771 0.00000004 0.99999940 1 0 1.146258 0 1.736213 0 0 0.985055 0 2.173834 0 0 1.024417 0 2.124154 0 0 0.696997 0.956928 0 2.20902 0 +Zn Zn1 1 0.21571794 0.06618495 0.43732444 1 0 1.020548 0 1.871165 0 0 0.820031 0 2.358776 0 0 0.86395 0 2.30714 0 0 0.730999 0.78875 0 2.394932 0 +Zn Zn2 1 0.78427885 0.93381374 0.56267394 1 0 1.020544 0 1.871158 0 0 0.82004 0 2.35877 0 0 0.863952 0 2.307133 0 0 0.730986 0.788764 0 2.394927 0 +H H3 1 0.55751623 0.78424147 0.74401859 1 0 0.421198 0 0.887852 0 0 0.38803 0 0.956051 0 0 0.398089 0 0.941519 0 0 0.289274 0.380813 0 0.96645 0 +H H4 1 0.44248863 0.21576995 0.25598655 1 0 0.421212 0 0.88785 0 0 0.388142 0 0.955922 0 0 0.398203 0 0.941386 0 0 0.289325 0.380926 0 0.966317 0 +H H5 1 0.60160053 0.67880706 0.84392563 1 0 0.446655 0 0.806679 0 0 0.428129 0 0.859948 0 0 0.43689 0 0.847155 0 0 0.320134 0.421826 0 0.868039 0 +H H6 1 0.39841126 0.32120100 0.15607749 1 0 0.446666 0 0.806687 0 0 0.428183 0 0.859874 0 0 0.436947 0 0.847075 0 0 0.320154 0.421876 0 0.867976 0 +H H7 1 0.80063105 0.35008174 0.05006933 1 0 0.435714 0 0.865634 0 0 0.403221 0 0.930988 0 0 0.414483 0 0.914528 0 0 0.289465 0.395249 0 0.942706 0 +H H8 1 0.19936335 0.64991124 0.94992649 1 0 0.435767 0 0.865557 0 0 0.403263 0 0.930928 0 0 0.414525 0 0.914468 0 0 0.289498 0.395291 0 0.942647 0 +H H9 1 0.78732704 0.20805141 0.89147668 1 0 0.426959 0 0.863656 0 0 0.394495 0 0.933541 0 0 0.4056 0 0.917019 0 0 0.292594 0.386108 0 0.946037 0 +H H10 1 0.21267264 0.79194415 0.10851930 1 0 0.426915 0 0.863722 0 0 0.394447 0 0.933611 0 0 0.405555 0 0.917084 0 0 0.292562 0.386062 0 0.946104 0 +H H11 1 0.71135345 0.49602154 0.34002738 1 0 0.107088 0 0.986812 0 0 0.112353 0 1.057476 0 0 0.116954 0 1.053745 0 0 0.105237 0.108908 0 1.06052 0 +H H12 1 0.28864650 0.50397869 0.65997868 1 0 0.107028 0 0.986824 0 0 0.112287 0 1.057504 0 0 0.116888 0 1.053772 0 0 0.10522 0.108841 0 1.060549 0 +H H13 1 0.51305210 0.15617134 0.73431798 1 0 0.105198 0 0.977833 0 0 0.112999 0 1.040843 0 0 0.115372 0 1.037682 0 0 0.13669 0.111196 0 1.043174 0 +H H14 1 0.48694278 0.84382593 0.26567787 1 0 0.105254 0 0.977853 0 0 0.113038 0 1.040862 0 0 0.115413 0 1.037699 0 0 0.136676 0.111235 0 1.043192 0 +H H15 1 0.01162489 0.85283944 0.84108798 1 0 0.106779 0 0.91647 0 0 0.117245 0 0.975885 0 0 0.119849 0 0.971991 0 0 0.143772 0.115116 0 0.97907 0 +H H16 1 0.98837266 0.14715772 0.15890913 1 0 0.106815 0 0.916421 0 0 0.11729 0 0.975828 0 0 0.119891 0 0.971933 0 0 0.143795 0.11516 0 0.979009 0 +C C17 1 0.60511410 0.35567492 0.54335154 1 0 0.674449 0 3.864007 0 0 0.616567 0 4.168511 0 0 0.650682 0 4.159507 0 0 0.217461 0.5933 0 4.174034 0 +C C18 1 0.39488241 0.64432959 0.45664813 1 0 0.674475 0 3.863965 0 0 0.616623 0 4.168397 0 0 0.650756 0 4.159362 0 0 0.217456 0.593346 0 4.173935 0 +C C19 1 0.80920255 0.42429276 0.51957896 1 0 -0.050423 0 3.707853 0 0 -0.039386 0 3.950205 0 0 -0.042839 0 3.969282 0 0 -0.009538 -0.03756 0 3.93779 0 +C C20 1 0.19079916 0.57570135 0.48041990 1 0 -0.050637 0 3.708064 0 0 -0.039544 0 3.950455 0 0 -0.043009 0 3.969535 0 0 -0.009612 -0.037715 0 3.938044 0 +C C21 1 0.97398430 0.42892411 0.61151013 1 0 -0.072833 0 3.730348 0 0 -0.062945 0 3.9751 0 0 -0.067227 0 3.994856 0 0 -0.012901 -0.060156 0 3.961952 0 +C C22 1 0.02601853 0.57107298 0.38849353 1 0 -0.072618 0 3.7303 0 0 -0.062922 0 3.975251 0 0 -0.0672 0 3.995005 0 0 -0.012855 -0.060133 0 3.962099 0 +C C23 1 0.95638722 0.34724337 0.72818931 1 0 0.662916 0 3.86774 0 0 0.607393 0 4.166867 0 0 0.640734 0 4.158811 0 0 0.217779 0.584861 0 4.171637 0 +C C24 1 0.04361216 0.65275536 0.27181435 1 0 0.66288 0 3.867794 0 0 0.607439 0 4.166878 0 0 0.640785 0 4.158816 0 0 0.217801 0.584908 0 4.171646 0 +C C25 1 0.83745145 0.49418996 0.40904480 1 0 -0.100154 0 3.715417 0 0 -0.135179 0 3.976943 0 0 -0.135438 0 3.994229 0 0 -0.086441 -0.134825 0 3.965784 0 +C C26 1 0.16254997 0.50580997 0.59095535 1 0 -0.099917 0 3.715325 0 0 -0.134997 0 3.976804 0 0 -0.135253 0 3.994091 0 0 -0.086383 -0.134643 0 3.965644 0 +C C27 1 0.36212382 0.07866507 0.73213803 1 0 0.250758 0 3.667909 0 0 0.190073 0 3.935888 0 0 0.206059 0 3.947042 0 0 0.154745 0.179531 0 3.928228 0 +C C28 1 0.63786969 0.92133231 0.26785870 1 0 0.250599 0 3.668322 0 0 0.189976 0 3.93622 0 0 0.205961 0 3.947376 0 0 0.154808 0.179433 0 3.92856 0 +C C29 1 0.10717889 0.92391073 0.78544536 1 0 0.255959 0 3.647419 0 0 0.196968 0 3.91518 0 0 0.211736 0 3.928339 0 0 0.162523 0.187224 0 3.906417 0 +C C30 1 0.89281730 0.07608654 0.21455263 1 0 0.255973 0 3.647584 0 0 0.196951 0 3.915339 0 0 0.211726 0 3.928496 0 0 0.162517 0.187204 0 3.906571 0 +N N31 1 0.30652778 0.00449861 0.83076741 1 0 -0.421468 0 3.193468 0 0 -0.337718 0 3.471649 0 0 -0.361363 0 3.484169 0 0 -0.343252 -0.321594 0 3.463136 0 +N N32 1 0.69346768 0.99550012 0.16922984 1 0 -0.4214 0 3.193576 0 0 -0.33763 0 3.471686 0 0 -0.361277 0 3.484208 0 0 -0.343197 -0.321507 0 3.463173 0 +N N33 1 0.20704038 0.04511274 0.62946824 1 0 -0.314837 0 3.256539 0 0 -0.242916 0 3.566449 0 0 -0.261686 0 3.580415 0 0 -0.271106 -0.230149 0 3.557083 0 +N N34 1 0.79295193 0.95488181 0.37052771 1 0 -0.314829 0 3.256785 0 0 -0.242967 0 3.566679 0 0 -0.261732 0 3.580643 0 0 -0.271198 -0.230208 0 3.557319 0 +N N35 1 0.04237705 0.94448425 0.66339308 1 0 -0.311211 0 3.264906 0 0 -0.236752 0 3.568048 0 0 -0.255955 0 3.584748 0 0 -0.265506 -0.223664 0 3.556477 0 +N N36 1 0.95761733 0.05550877 0.33660374 1 0 -0.311251 0 3.264978 0 0 -0.236757 0 3.568123 0 0 -0.255965 0 3.584824 0 0 -0.265536 -0.223654 0 3.55654 0 +O O37 1 0.60406131 0.80329111 0.84704827 1 0 -0.834649 0 1.86331 0 0 -0.781342 0 2.0637 0 0 -0.800637 0 2.032107 0 0 -0.576937 -0.767468 0 2.08483 0 +O O38 1 0.39594714 0.19671576 0.15295621 1 0 -0.834695 0 1.863317 0 0 -0.78153 0 2.06348 0 0 -0.800826 0 2.031881 0 0 -0.577016 -0.767654 0 2.084619 0 +O O39 1 0.74434008 0.21419505 0.98197667 1 0 -0.861893 0 1.896952 0 0 -0.801446 0 2.104265 0 0 -0.821542 0 2.068154 0 0 -0.585684 -0.786944 0 2.130402 0 +O O40 1 0.25565557 0.78580069 0.01801791 1 0 -0.86193 0 1.896882 0 0 -0.801474 0 2.104203 0 0 -0.82157 0 2.068091 0 0 -0.585704 -0.78697 0 2.130342 0 +O O41 1 0.47333223 0.22036039 0.42856754 1 0 -0.671162 0 2.112727 0 0 -0.575155 0 2.385052 0 0 -0.60541 0 2.368548 0 0 -0.325357 -0.553614 0 2.395822 0 +O O42 1 0.52666329 0.77964871 0.57143807 1 0 -0.671246 0 2.112669 0 0 -0.575203 0 2.384974 0 0 -0.605465 0 2.368467 0 0 -0.32537 -0.55366 0 2.39575 0 +O O43 1 0.56952451 0.42636052 0.66212110 1 0 -0.588748 0 1.947248 0 0 -0.544487 0 2.171761 0 0 -0.567104 0 2.162456 0 0 -0.298433 -0.528518 0 2.177621 0 +O O44 1 0.43047863 0.57364649 0.33787885 1 0 -0.588691 0 1.947253 0 0 -0.544449 0 2.171761 0 0 -0.567071 0 2.162445 0 0 -0.298375 -0.528477 0 2.17763 0 +O O45 1 0.80518475 0.19235037 0.69987363 1 0 -0.690047 0 2.095672 0 0 -0.605592 0 2.361581 0 0 -0.633721 0 2.345392 0 0 -0.334872 -0.585285 0 2.372486 0 +O O46 1 0.19481679 0.80764668 0.30012688 1 0 -0.690089 0 2.095699 0 0 -0.605624 0 2.361549 0 0 -0.633772 0 2.345375 0 0 -0.33488 -0.58532 0 2.37246 0 +O O47 1 0.08521855 0.42534689 0.84488314 1 0 -0.569942 0 1.939769 0 0 -0.51711 0 2.147023 0 0 -0.539675 0 2.137194 0 0 -0.299135 -0.501566 0 2.153922 0 +O O48 1 0.91478277 0.57465322 0.15512204 1 0 -0.569938 0 1.939864 0 0 -0.517114 0 2.147069 0 0 -0.539678 0 2.137236 0 0 -0.29918 -0.501572 0 2.153965 0 diff --git a/qmof_database/relaxed_structures/qmof-3214fca.cif b/qmof_database/relaxed_structures/qmof-3214fca.cif new file mode 100644 index 0000000000000000000000000000000000000000..64179b4dcfd3ef93c8fde67387e0af55c0bdebcd --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-3214fca.cif @@ -0,0 +1,125 @@ +# generated using pymatgen +data_H14PbC18(N2Cl)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.09768104 +_cell_length_b 13.90422937 +_cell_length_c 15.85427030 +_cell_angle_alpha 104.12345824 +_cell_angle_beta 90.00022996 +_cell_angle_gamma 90.00002669 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural H14PbC18(N2Cl)2 +_chemical_formula_sum 'H28 Pb2 C36 N8 Cl4' +_cell_volume 875.99385325 +_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 +H H0 1 0.74545281 0.47038595 0.19919669 1 0 0.072674 0 0.960381 0 0 0.07861 0 1.031991 0 0 0.08078 0 1.030847 0 0 0.107129 0.076984 0 1.032905 0 +H H1 1 0.74544838 0.02961433 0.30080206 1 0 0.072663 0 0.960345 0 0 0.078605 0 1.03196 0 0 0.080773 0 1.030815 0 0 0.10711 0.076978 0 1.032863 0 +H H2 1 0.25455061 0.52961490 0.80080047 1 0 0.072631 0 0.96044 0 0 0.078574 0 1.03205 0 0 0.08074 0 1.030903 0 0 0.107109 0.076947 0 1.032957 0 +H H3 1 0.25455749 0.97038649 0.69919888 1 0 0.072666 0 0.960386 0 0 0.078606 0 1.031994 0 0 0.080774 0 1.03085 0 0 0.107109 0.076981 0 1.0329 0 +H H4 1 0.84361875 0.65158762 0.26548743 1 0 0.11761 0 0.950069 0 0 0.120845 0 1.021542 0 0 0.125613 0 1.017858 0 0 0.109006 0.117442 0 1.024235 0 +H H5 1 0.84362110 0.84841341 0.23451331 1 0 0.117641 0 0.950079 0 0 0.120841 0 1.021589 0 0 0.12561 0 1.017906 0 0 0.109006 0.117431 0 1.024282 0 +H H6 1 0.15637735 0.34841395 0.73451304 1 0 0.117698 0 0.950071 0 0 0.120856 0 1.021622 0 0 0.125621 0 1.017943 0 0 0.109024 0.117449 0 1.024307 0 +H H7 1 0.15637988 0.15158666 0.76548872 1 0 0.117633 0 0.949997 0 0 0.120843 0 1.021494 0 0 0.125613 0 1.01781 0 0 0.108997 0.117439 0 1.024185 0 +H H8 1 0.28956318 0.61860299 0.48849654 1 0 0.107448 0 0.982402 0 0 0.113708 0 1.051247 0 0 0.117284 0 1.049945 0 0 0.094298 0.111102 0 1.05234 0 +H H9 1 0.28957188 0.88139483 0.01150103 1 0 0.107431 0 0.982461 0 0 0.113758 0 1.051266 0 0 0.117333 0 1.049961 0 0 0.094331 0.111151 0 1.052373 0 +H H10 1 0.71043048 0.38139413 0.51150169 1 0 0.107427 0 0.98248 0 0 0.113771 0 1.051272 0 0 0.117338 0 1.04998 0 0 0.094329 0.111163 0 1.052379 0 +H H11 1 0.71043155 0.11860525 0.98849974 1 0 0.107461 0 0.982419 0 0 0.113783 0 1.051227 0 0 0.117373 0 1.049902 0 0 0.094335 0.111178 0 1.052322 0 +H H12 1 0.20832137 0.43911966 0.41219503 1 0 0.070247 0 0.952212 0 0 0.077936 0 1.019322 0 0 0.080152 0 1.017797 0 0 0.105262 0.076272 0 1.020531 0 +H H13 1 0.20832100 0.06087816 0.08780262 1 0 0.070195 0 0.952259 0 0 0.077891 0 1.019364 0 0 0.080107 0 1.01784 0 0 0.105248 0.076228 0 1.020565 0 +H H14 1 0.79168205 0.56087821 0.58780400 1 0 0.070215 0 0.952255 0 0 0.077909 0 1.019353 0 0 0.080124 0 1.017831 0 0 0.105252 0.076245 0 1.020557 0 +H H15 1 0.79167999 0.93912118 0.91219736 1 0 0.070209 0 0.952231 0 0 0.077923 0 1.019314 0 0 0.080139 0 1.01779 0 0 0.105267 0.076262 0 1.020519 0 +H H16 1 0.48573036 0.77714695 0.48941205 1 0 0.064785 0 0.966137 0 0 0.071812 0 1.038357 0 0 0.075171 0 1.034783 0 0 0.099216 0.069361 0 1.041079 0 +H H17 1 0.48572903 0.72285318 0.01058686 1 0 0.064796 0 0.966125 0 0 0.071808 0 1.038351 0 0 0.075167 0 1.034777 0 0 0.099207 0.069352 0 1.041087 0 +H H18 1 0.51427062 0.22285313 0.51058809 1 0 0.064786 0 0.966064 0 0 0.071773 0 1.038309 0 0 0.075133 0 1.034736 0 0 0.099191 0.069316 0 1.041041 0 +H H19 1 0.51427683 0.27714765 0.98941218 1 0 0.064811 0 0.966088 0 0 0.071804 0 1.038334 0 0 0.075164 0 1.034761 0 0 0.099207 0.069347 0 1.04106 0 +H H20 1 0.21519591 0.92775749 0.35205675 1 0 0.096625 0 0.957223 0 0 0.107491 0 1.019511 0 0 0.109824 0 1.019306 0 0 0.101572 0.105751 0 1.019794 0 +H H21 1 0.21519404 0.57224323 0.14794580 1 0 0.096677 0 0.957205 0 0 0.107566 0 1.019472 0 0 0.109912 0 1.019252 0 0 0.101591 0.105826 0 1.019762 0 +H H22 1 0.78480019 0.07224332 0.64794482 1 0 0.096702 0 0.95721 0 0 0.107555 0 1.019501 0 0 0.109888 0 1.019297 0 0 0.101587 0.105816 0 1.019788 0 +H H23 1 0.78480694 0.42775686 0.85205371 1 0 0.096616 0 0.957262 0 0 0.107496 0 1.019534 0 0 0.109841 0 1.019316 0 0 0.101572 0.105755 0 1.01982 0 +H H24 1 0.64800582 0.89897902 0.57343470 1 0 0.097857 0 0.969643 0 0 0.106355 0 1.036506 0 0 0.108712 0 1.035447 0 0 0.097236 0.1046 0 1.037442 0 +H H25 1 0.64801565 0.60102106 0.92656477 1 0 0.097762 0 0.96974 0 0 0.106259 0 1.036603 0 0 0.108616 0 1.035546 0 0 0.097193 0.104507 0 1.037546 0 +H H26 1 0.35198540 0.10102179 0.42656750 1 0 0.097791 0 0.969739 0 0 0.106284 0 1.036588 0 0 0.108645 0 1.03552 0 0 0.097214 0.104532 0 1.037524 0 +H H27 1 0.35198533 0.39897903 0.07343411 1 0 0.097728 0 0.969762 0 0 0.106204 0 1.036651 0 0 0.108563 0 1.035587 0 0 0.097187 0.104452 0 1.037592 0 +Pb Pb28 1 0.41183995 0.25000043 0.25000021 1 0 1.07082 0 1.737098 0 0 0.882182 0 2.187457 0 0 0.938625 0 2.147536 0 0 0.464219 0.842453 0 2.214392 0 +Pb Pb29 1 0.58816347 0.74999966 0.74999930 1 0 1.07085 0 1.737033 0 0 0.882223 0 2.187366 0 0 0.938661 0 2.147447 0 0 0.464251 0.842493 0 2.214304 0 +C C30 1 0.64684878 0.50661126 0.26305630 1 0 0.11947 0 3.728707 0 0 0.09064 0 3.983055 0 0 0.097181 0 4.001939 0 0 0.042084 0.086421 0 3.970151 0 +C C31 1 0.64684896 0.99338820 0.23694326 1 0 0.119522 0 3.728589 0 0 0.09068 0 3.982934 0 0 0.097224 0 4.001817 0 0 0.042105 0.086458 0 3.970011 0 +C C32 1 0.35314488 0.49339030 0.73694605 1 0 0.119516 0 3.728484 0 0 0.090672 0 3.982822 0 0 0.09722 0 4.001705 0 0 0.042111 0.086448 0 3.969913 0 +C C33 1 0.35314958 0.00661188 0.76305625 1 0 0.119479 0 3.728415 0 0 0.090652 0 3.982747 0 0 0.097195 0 4.001632 0 0 0.042113 0.086428 0 3.969838 0 +C C34 1 0.70380576 0.60657484 0.30009972 1 0 -0.137149 0 3.664588 0 0 -0.154771 0 3.907743 0 0 -0.160765 0 3.926812 0 0 -0.074093 -0.15088 0 3.894953 0 +C C35 1 0.70380764 0.89342539 0.19990007 1 0 -0.137206 0 3.664644 0 0 -0.1548 0 3.907835 0 0 -0.160789 0 3.926887 0 0 -0.074122 -0.150904 0 3.895033 0 +C C36 1 0.29619034 0.39342525 0.69989979 1 0 -0.137235 0 3.664686 0 0 -0.154809 0 3.907877 0 0 -0.160794 0 3.926923 0 0 -0.074148 -0.150916 0 3.895075 0 +C C37 1 0.29619578 0.10657542 0.80010212 1 0 -0.13718 0 3.664647 0 0 -0.154779 0 3.907833 0 0 -0.160769 0 3.926882 0 0 -0.074123 -0.150896 0 3.895043 0 +C C38 1 0.57814024 0.64879588 0.38344515 1 0 0.096677 0 3.769489 0 0 0.112458 0 3.999165 0 0 0.115362 0 4.020366 0 0 0.010834 0.110657 0 3.984733 0 +C C39 1 0.57815052 0.85120427 0.11655638 1 0 0.096706 0 3.769368 0 0 0.112462 0 3.999056 0 0 0.115372 0 4.02026 0 0 0.010871 0.110659 0 3.984623 0 +C C40 1 0.42185098 0.35120565 0.61655972 1 0 0.096702 0 3.769306 0 0 0.112523 0 3.998899 0 0 0.115431 0 4.020104 0 0 0.010958 0.110726 0 3.984457 0 +C C41 1 0.42185046 0.14879433 0.88344280 1 0 0.096709 0 3.769408 0 0 0.112446 0 3.999115 0 0 0.115355 0 4.020324 0 0 0.010868 0.110652 0 3.98467 0 +C C42 1 0.39397537 0.58790056 0.42425882 1 0 -0.152859 0 3.696768 0 0 -0.16938 0 3.93852 0 0 -0.177229 0 3.960739 0 0 -0.08185 -0.164239 0 3.923581 0 +C C43 1 0.39397291 0.91209806 0.07573840 1 0 -0.152811 0 3.696615 0 0 -0.169381 0 3.938333 0 0 -0.177231 0 3.960561 0 0 -0.081882 -0.164249 0 3.923411 0 +C C44 1 0.60603049 0.41209806 0.57573721 1 0 -0.152766 0 3.69643 0 0 -0.169382 0 3.938141 0 0 -0.177228 0 3.960373 0 0 -0.081881 -0.164248 0 3.923215 0 +C C45 1 0.60603295 0.08790275 0.92426379 1 0 -0.152827 0 3.69651 0 0 -0.169393 0 3.93824 0 0 -0.177253 0 3.96046 0 0 -0.081883 -0.164261 0 3.923311 0 +C C46 1 0.34928627 0.48877925 0.38228832 1 0 0.118701 0 3.754549 0 0 0.091462 0 4.004858 0 0 0.097716 0 4.025245 0 0 0.040863 0.08744 0 3.990906 0 +C C47 1 0.34928873 0.01121936 0.11771154 1 0 0.118649 0 3.75459 0 0 0.091394 0 4.004937 0 0 0.097647 0 4.025328 0 0 0.040799 0.087376 0 3.990974 0 +C C48 1 0.65071471 0.51122230 0.61771467 1 0 0.118537 0 3.754624 0 0 0.091303 0 4.004961 0 0 0.097556 0 4.025355 0 0 0.040767 0.087285 0 3.991003 0 +C C49 1 0.65071226 0.98877850 0.88228811 1 0 0.11863 0 3.754583 0 0 0.091377 0 4.004916 0 0 0.09763 0 4.025311 0 0 0.040815 0.087351 0 3.990965 0 +C C50 1 0.63589530 0.75152379 0.43069564 1 0 0.126549 0 3.669191 0 0 0.093112 0 3.931373 0 0 0.101267 0 3.941625 0 0 0.074033 0.087655 0 3.924306 0 +C C51 1 0.63590225 0.74847491 0.06930437 1 0 0.126528 0 3.669375 0 0 0.093139 0 3.931497 0 0 0.101291 0 3.941747 0 0 0.074058 0.087687 0 3.92444 0 +C C52 1 0.36408616 0.24847256 0.56930558 1 0 0.126575 0 3.669399 0 0 0.093201 0 3.931504 0 0 0.101351 0 3.941761 0 0 0.074093 0.087748 0 3.92444 0 +C C53 1 0.36409873 0.25152591 0.93069530 1 0 0.126455 0 3.669354 0 0 0.093097 0 3.931479 0 0 0.101247 0 3.941731 0 0 0.074052 0.08765 0 3.924401 0 +C C54 1 0.91795271 0.90176427 0.45576381 1 0 0.199784 0 3.821598 0 0 0.205106 0 4.066913 0 0 0.207403 0 4.092382 0 0 0.088662 0.203543 0 4.049594 0 +C C55 1 0.91794683 0.59823532 0.04423543 1 0 0.199633 0 3.821468 0 0 0.204998 0 4.066739 0 0 0.207293 0 4.09221 0 0 0.088555 0.203432 0 4.049435 0 +C C56 1 0.08204339 0.09823580 0.54423822 1 0 0.200064 0 3.821417 0 0 0.205287 0 4.06683 0 0 0.207586 0 4.092296 0 0 0.088748 0.203717 0 4.049526 0 +C C57 1 0.08205659 0.40176479 0.95576093 1 0 0.199846 0 3.821544 0 0 0.205124 0 4.066902 0 0 0.207421 0 4.09237 0 0 0.088589 0.203558 0 4.049589 0 +C C58 1 0.12004018 0.96079180 0.41687480 1 0 -0.12468 0 3.729333 0 0 -0.142372 0 3.974526 0 0 -0.146644 0 3.997899 0 0 -0.086471 -0.139322 0 3.958635 0 +C C59 1 0.12005434 0.53920742 0.08312353 1 0 -0.124755 0 3.729336 0 0 -0.142475 0 3.974519 0 0 -0.146757 0 3.997886 0 0 -0.086442 -0.139426 0 3.958643 0 +C C60 1 0.87995592 0.03921049 0.58312772 1 0 -0.124877 0 3.729453 0 0 -0.142508 0 3.974643 0 0 -0.146782 0 3.998015 0 0 -0.086504 -0.139459 0 3.958765 0 +C C61 1 0.87995153 0.46079194 0.91687393 1 0 -0.12473 0 3.72955 0 0 -0.142419 0 3.974753 0 0 -0.146702 0 3.998122 0 0 -0.086401 -0.139362 0 3.95886 0 +C C62 1 0.80107998 0.94262377 0.54069057 1 0 -0.131723 0 3.736444 0 0 -0.150335 0 3.981773 0 0 -0.153991 0 4.005543 0 0 -0.090424 -0.147809 0 3.965709 0 +C C63 1 0.80109270 0.55737490 0.95930749 1 0 -0.131562 0 3.736571 0 0 -0.150181 0 3.981891 0 0 -0.153838 0 4.005666 0 0 -0.090366 -0.147661 0 3.96584 0 +C C64 1 0.19891612 0.05737851 0.45931258 1 0 -0.131898 0 3.736474 0 0 -0.150468 0 3.981873 0 0 -0.154124 0 4.005645 0 0 -0.090525 -0.147945 0 3.965816 0 +C C65 1 0.19891561 0.44262372 0.04068855 1 0 -0.131615 0 3.736478 0 0 -0.150199 0 3.981859 0 0 -0.153856 0 4.005633 0 0 -0.090403 -0.147679 0 3.965809 0 +N N66 1 0.47439541 0.44817082 0.30323152 1 0 -0.352105 0 3.225089 0 0 -0.279344 0 3.480712 0 0 -0.299317 0 3.503318 0 0 -0.309066 -0.265654 0 3.46506 0 +N N67 1 0.47438940 0.05182933 0.19676755 1 0 -0.35206 0 3.225018 0 0 -0.279284 0 3.480633 0 0 -0.299261 0 3.503247 0 0 -0.309016 -0.26559 0 3.464959 0 +N N68 1 0.52561045 0.55182779 0.69676578 1 0 -0.351978 0 3.225017 0 0 -0.279216 0 3.48065 0 0 -0.299183 0 3.503238 0 0 -0.309027 -0.265526 0 3.464992 0 +N N69 1 0.52561403 0.94817222 0.80323481 1 0 -0.352053 0 3.224957 0 0 -0.279299 0 3.480594 0 0 -0.299269 0 3.503189 0 0 -0.309047 -0.265601 0 3.464928 0 +N N70 1 0.85355485 0.80571270 0.40583275 1 0 -0.332264 0 3.07727 0 0 -0.297392 0 3.349396 0 0 -0.308687 0 3.364326 0 0 -0.306426 -0.289488 0 3.338974 0 +N N71 1 0.85356210 0.69428835 0.09416611 1 0 -0.332286 0 3.077443 0 0 -0.297444 0 3.349534 0 0 -0.308737 0 3.364464 0 0 -0.306452 -0.289538 0 3.339116 0 +N N72 1 0.14643881 0.19428887 0.59416709 1 0 -0.332377 0 3.077605 0 0 -0.297502 0 3.349745 0 0 -0.308798 0 3.364677 0 0 -0.306503 -0.289593 0 3.339321 0 +N N73 1 0.14644621 0.30571247 0.90583482 1 0 -0.332207 0 3.077524 0 0 -0.29734 0 3.349623 0 0 -0.308635 0 3.364555 0 0 -0.306393 -0.289438 0 3.339195 0 +Cl Cl74 1 0.89823067 0.24680220 0.37682284 1 0 -0.592984 0 0.893039 0 0 -0.516978 0 1.154601 0 0 -0.539096 0 1.137967 0 0 -0.253941 -0.500999 0 1.166069 0 +Cl Cl75 1 0.89822626 0.25320110 0.12317862 1 0 -0.592992 0 0.893056 0 0 -0.516973 0 1.154601 0 0 -0.539094 0 1.137971 0 0 -0.253943 -0.500998 0 1.16607 0 +Cl Cl76 1 0.10177519 0.75320011 0.62317716 1 0 -0.592996 0 0.893034 0 0 -0.516983 0 1.154586 0 0 -0.539101 0 1.137957 0 0 -0.253946 -0.501005 0 1.166051 0 +Cl Cl77 1 0.10177960 0.74680121 0.87682138 1 0 -0.59301 0 0.893019 0 0 -0.516995 0 1.154568 0 0 -0.539113 0 1.137935 0 0 -0.253957 -0.501015 0 1.16604 0 diff --git a/qmof_database/relaxed_structures/qmof-34904e2.cif b/qmof_database/relaxed_structures/qmof-34904e2.cif new file mode 100644 index 0000000000000000000000000000000000000000..dda046b88a3527c892d5b59b381dd3f02159ed05 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-34904e2.cif @@ -0,0 +1,153 @@ +# generated using pymatgen +data_FeAg2H8(C2N)8 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.58614676 +_cell_length_b 15.36889534 +_cell_length_c 15.45370000 +_cell_angle_alpha 116.39795837 +_cell_angle_beta 102.01566208 +_cell_angle_gamma 100.05992882 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural FeAg2H8(C2N)8 +_chemical_formula_sum 'Fe3 Ag6 H24 C48 N24' +_cell_volume 1701.46186131 +_cell_formula_units_Z 3 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_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 +Fe Fe0 1 0.49999696 0.50000115 0.00000071 1 0 0.590016 0 3.503625 0 0 0.583236 0 3.963073 0 0 0.601984 0 3.929524 0 1.237067 0 0.919396 0.578229 0 3.97619 0 +Fe Fe1 1 0.99999757 0.49999886 0.50000158 1 0 0.582951 0 3.512019 0 0 0.575578 0 3.972398 0 0 0.595189 0 3.937859 0 1.243383 0 0.915754 0.570145 0 3.985978 0 +Fe Fe2 1 0.50000332 0.00000076 0.49999995 1 0 0.588123 0 3.516082 0 0 0.581077 0 3.976157 0 0 0.599294 0 3.943079 0 1.230602 0 0.92165 0.576395 0 3.988933 0 +Ag Ag3 1 0.99788320 0.30850195 0.69032626 1 0 0.292373 0 2.079351 0 0 0.185486 0 2.591471 0 0 0.201328 0 2.539485 0 0.400047 0 0.319602 0.17484 0 2.628118 0 +Ag Ag4 1 0.69640978 0.39302869 0.69651222 1 0 0.294135 0 2.035201 0 0 0.184091 0 2.539894 0 0 0.200985 0 2.487147 0 0.394653 0 0.314791 0.172826 0 2.576791 0 +Ag Ag5 1 0.31024104 0.30822812 0.61776233 1 0 0.291579 0 2.080047 0 0 0.184579 0 2.592137 0 0 0.200631 0 2.539748 0 0.393313 0 0.318349 0.173936 0 2.628669 0 +Ag Ag6 1 0.00212554 0.69149425 0.30967093 1 0 0.292365 0 2.079364 0 0 0.185475 0 2.591479 0 0 0.201316 0 2.539479 0 0.400068 0 0.319607 0.174826 0 2.628122 0 +Ag Ag7 1 0.30359328 0.60697285 0.30349639 1 0 0.294126 0 2.035082 0 0 0.184077 0 2.539746 0 0 0.200968 0 2.487004 0 0.394641 0 0.314758 0.172812 0 2.57664 0 +Ag Ag8 1 0.68976836 0.69177418 0.38224152 1 0 0.291558 0 2.079994 0 0 0.184548 0 2.592092 0 0 0.2006 0 2.539702 0 0.393299 0 0.318358 0.173904 0 2.628624 0 +H H9 1 0.63680163 0.71654938 0.15916645 1 0 0.089977 0 0.948717 0 0 0.097623 0 1.012715 0 0 0.0992 0 1.01123 0 0.12171 0 0.122801 0.096401 0 1.013898 0 +H H10 1 0.91643719 0.44125722 0.28337800 1 0 0.08892 0 0.952964 0 0 0.096625 0 1.016512 0 0 0.09815 0 1.015199 0 0.144167 0 0.121935 0.095425 0 1.017608 0 +H H11 1 0.48240357 0.84176171 0.55845553 1 0 0.090502 0 0.947626 0 0 0.099222 0 1.00934 0 0 0.100768 0 1.007991 0 0.137331 0 0.12359 0.098022 0 1.010443 0 +H H12 1 0.52416085 0.44128849 0.15784088 1 0 0.089098 0 0.953039 0 0 0.096647 0 1.016769 0 0 0.098053 0 1.015595 0 0.105664 0 0.122257 0.095552 0 1.017741 0 +H H13 1 0.35916134 0.84165645 0.28323670 1 0 0.090604 0 0.948129 0 0 0.098825 0 1.010338 0 0 0.100289 0 1.009076 0 0.140155 0 0.124265 0.097686 0 1.011383 0 +H H14 1 0.08031611 0.71654404 0.55745618 1 0 0.089682 0 0.949273 0 0 0.096858 0 1.01359 0 0 0.098473 0 1.012087 0 0.127201 0 0.12248 0.095609 0 1.014817 0 +H H15 1 0.36319467 0.28345293 0.84083330 1 0 0.090017 0 0.948712 0 0 0.097639 0 1.012759 0 0 0.099219 0 1.011265 0 0.121656 0 0.122796 0.096421 0 1.013945 0 +H H16 1 0.08355750 0.55874661 0.71662806 1 0 0.088896 0 0.95312 0 0 0.096637 0 1.01661 0 0 0.098158 0 1.015301 0 0.144074 0 0.121971 0.095438 0 1.017706 0 +H H17 1 0.51761493 0.15824212 0.44154487 1 0 0.090471 0 0.94764 0 0 0.09919 0 1.009351 0 0 0.100757 0 1.007981 0 0.137537 0 0.123614 0.097991 0 1.010452 0 +H H18 1 0.47583631 0.55871076 0.84215891 1 0 0.089074 0 0.953065 0 0 0.096646 0 1.016752 0 0 0.09805 0 1.015579 0 0.105604 0 0.122246 0.09555 0 1.017725 0 +H H19 1 0.64084168 0.15834738 0.71676127 1 0 0.09066 0 0.948135 0 0 0.098915 0 1.010299 0 0 0.100381 0 1.009035 0 0.14007 0 0.124302 0.097773 0 1.011346 0 +H H20 1 0.91968948 0.28345064 0.44254191 1 0 0.089562 0 0.94952 0 0 0.096791 0 1.013779 0 0 0.098407 0 1.012271 0 0.127069 0 0.122443 0.095542 0 1.015006 0 +H H21 1 0.70393765 0.88429929 0.16557126 1 0 0.119017 0 0.939082 0 0 0.127175 0 0.99772 0 0 0.130593 0 0.996055 0 0.121332 0 0.115011 0.124744 0 0.999109 0 +H H22 1 0.81742498 0.27978787 0.11600256 1 0 0.118304 0 0.939623 0 0 0.126109 0 0.998839 0 0 0.129554 0 0.997137 0 0.120381 0 0.114563 0.123663 0 1.000241 0 +H H23 1 0.54092775 0.83555514 0.72021741 1 0 0.118061 0 0.939714 0 0 0.126149 0 0.998483 0 0 0.129426 0 0.996996 0 0.114491 0 0.114348 0.12382 0 0.999753 0 +H H24 1 0.46218392 0.27987711 0.16376730 1 0 0.118742 0 0.938665 0 0 0.12631 0 0.998122 0 0 0.129687 0 0.9965 0 0.124104 0 0.115097 0.123927 0 0.999458 0 +H H25 1 0.29453335 0.83542471 0.11524705 1 0 0.118941 0 0.938703 0 0 0.127088 0 0.997332 0 0 0.130388 0 0.99581 0 0.135348 0 0.115264 0.124749 0 0.998594 0 +H H26 1 0.18055640 0.88436794 0.71884705 1 0 0.119072 0 0.937928 0 0 0.126826 0 0.99708 0 0 0.130283 0 0.995369 0 0.115604 0 0.114458 0.124369 0 0.998481 0 +H H27 1 0.29605513 0.11570072 0.83442254 1 0 0.119025 0 0.93897 0 0 0.127146 0 0.997649 0 0 0.130563 0 0.995985 0 0.121351 0 0.114996 0.124712 0 0.999041 0 +H H28 1 0.18256699 0.72021291 0.88400637 1 0 0.118329 0 0.939411 0 0 0.126066 0 0.998712 0 0 0.129509 0 0.997012 0 0.120251 0 0.114536 0.12362 0 1.000113 0 +H H29 1 0.45908598 0.16444869 0.27978309 1 0 0.118058 0 0.939673 0 0 0.126117 0 0.998473 0 0 0.129394 0 0.996985 0 0.114474 0 0.114311 0.123789 0 0.999741 0 +H H30 1 0.53781014 0.72011833 0.83622721 1 0 0.118698 0 0.938652 0 0 0.126286 0 0.998091 0 0 0.129661 0 0.996469 0 0.124021 0 0.115071 0.123902 0 0.999427 0 +H H31 1 0.70546333 0.16457836 0.88474984 1 0 0.118949 0 0.938751 0 0 0.127106 0 0.997369 0 0 0.130408 0 0.995849 0 0.135316 0 0.115253 0.124768 0 0.99863 0 +H H32 1 0.81944405 0.11562597 0.28115400 1 0 0.119167 0 0.937762 0 0 0.126886 0 0.996959 0 0 0.130352 0 0.995252 0 0.115773 0 0.114458 0.124426 0 0.998365 0 +C C33 1 0.62666192 0.81589577 0.00089468 1 0 0.027498 0 3.748218 0 0 0.036169 0 3.985985 0 0 0.035918 0 4.007456 0 -0.032298 0 0.009074 0.037082 0 3.970879 0 +C C34 1 0.81111003 0.18412637 0.18498807 1 0 0.027375 0 3.75003 0 0 0.035511 0 3.988531 0 0 0.035402 0 4.009971 0 0.016369 0 0.006072 0.036234 0 3.973601 0 +C C35 1 0.62831600 0.00003738 0.81624870 1 0 0.028151 0 3.743956 0 0 0.035308 0 3.984578 0 0 0.034961 0 4.00599 0 -0.022829 0 0.006222 0.036247 0 3.96953 0 +C C36 1 0.37333090 0.18410196 0.99910135 1 0 0.027488 0 3.748116 0 0 0.036176 0 3.985849 0 0 0.035924 0 4.007323 0 -0.03167 0 0.009056 0.037089 0 3.970739 0 +C C37 1 0.37168779 0.99996798 0.18375067 1 0 0.02803 0 3.743944 0 0 0.035194 0 3.984592 0 0 0.034826 0 4.006029 0 -0.024326 0 0.006148 0.03613 0 3.969543 0 +C C38 1 0.18888275 0.81587365 0.81501091 1 0 0.027432 0 3.74996 0 0 0.035502 0 3.98857 0 0 0.035396 0 4.010013 0 0.016467 0 0.006144 0.036225 0 3.973639 0 +C C39 1 0.61724223 0.72062633 0.08944117 1 0 0.122172 0 3.647786 0 0 0.094148 0 3.89455 0 0 0.102451 0 3.910176 0 0.461394 0 0.053566 0.088687 0 3.88421 0 +C C40 1 0.89464618 0.36769363 0.27971124 1 0 0.122435 0 3.648738 0 0 0.095084 0 3.894152 0 0 0.103232 0 3.909969 0 0.393084 0 0.053654 0.089585 0 3.883803 0 +C C41 1 0.53234829 0.91147108 0.63224190 1 0 0.120219 0 3.650769 0 0 0.092016 0 3.896831 0 0 0.100139 0 3.912508 0 0.448163 0 0.052548 0.086614 0 3.886408 0 +C C42 1 0.47266717 0.36774778 0.08794559 1 0 0.121841 0 3.650544 0 0 0.094195 0 3.896411 0 0 0.102493 0 3.912247 0 0.450185 0 0.052742 0.088763 0 3.885933 0 +C C43 1 0.37900304 0.91134294 0.27917024 1 0 0.120942 0 3.650889 0 0 0.093097 0 3.897324 0 0 0.101351 0 3.912865 0 0.436145 0 0.052179 0.087585 0 3.887006 0 +C C44 1 0.10374404 0.72064692 0.63126321 1 0 0.12152 0 3.649314 0 0 0.094505 0 3.895258 0 0 0.102683 0 3.910988 0 0.462894 0 0.05361 0.088965 0 3.884961 0 +C C45 1 0.38275326 0.27937674 0.91055559 1 0 0.122102 0 3.647925 0 0 0.094012 0 3.89468 0 0 0.102352 0 3.910327 0 0.461316 0 0.053568 0.088544 0 3.884346 0 +C C46 1 0.10534593 0.63230029 0.72029208 1 0 0.122333 0 3.649116 0 0 0.094992 0 3.89445 0 0 0.103143 0 3.910269 0 0.385707 0 0.053596 0.089492 0 3.884099 0 +C C47 1 0.46766311 0.08853046 0.36775667 1 0 0.120283 0 3.650776 0 0 0.092088 0 3.896883 0 0 0.100197 0 3.91255 0 0.448058 0 0.052544 0.086687 0 3.886458 0 +C C48 1 0.52732999 0.63225147 0.91205097 1 0 0.121805 0 3.65059 0 0 0.094186 0 3.896514 0 0 0.102449 0 3.912322 0 0.450104 0 0.052724 0.088754 0 3.886037 0 +C C49 1 0.62100122 0.08865860 0.72082945 1 0 0.12089 0 3.650846 0 0 0.092994 0 3.897282 0 0 0.101247 0 3.912825 0 0.43618 0 0.052103 0.087483 0 3.886963 0 +C C50 1 0.89625912 0.27935004 0.36874338 1 0 0.121703 0 3.649598 0 0 0.094639 0 3.89552 0 0 0.102816 0 3.911251 0 0.463107 0 0.053653 0.0891 0 3.885223 0 +C C51 1 0.65434348 0.81363114 0.09249380 1 0 -0.129876 0 3.70884 0 0 -0.150509 0 3.95708 0 0 -0.156306 0 3.976695 0 -0.007922 0 -0.074496 -0.146895 0 3.943832 0 +C C52 1 0.83947390 0.27765824 0.18684835 1 0 -0.128442 0 3.709697 0 0 -0.148463 0 3.957611 0 0 -0.154447 0 3.977408 0 0.013415 0 -0.072926 -0.144762 0 3.944345 0 +C C53 1 0.56506890 0.90851539 0.72243067 1 0 -0.126981 0 3.707774 0 0 -0.146458 0 3.955583 0 0 -0.152346 0 3.975553 0 -0.044599 0 -0.070869 -0.142768 0 3.942045 0 +C C54 1 0.43814159 0.27772231 0.09077000 1 0 -0.129016 0 3.709445 0 0 -0.148963 0 3.957482 0 0 -0.154889 0 3.97729 0 -0.002445 0 -0.074096 -0.145262 0 3.944047 0 +C C55 1 0.34335583 0.90841699 0.18603843 1 0 -0.130605 0 3.70851 0 0 -0.15025 0 3.956705 0 0 -0.156076 0 3.976504 0 -0.015311 0 -0.073797 -0.146606 0 3.943311 0 +C C56 1 0.15933020 0.81367004 0.72121969 1 0 -0.130607 0 3.707424 0 0 -0.150688 0 3.955468 0 0 -0.156598 0 3.975151 0 -0.047512 0 -0.07324 -0.147032 0 3.942277 0 +C C57 1 0.34565240 0.18637269 0.90750270 1 0 -0.129852 0 3.708656 0 0 -0.150441 0 3.956895 0 0 -0.156237 0 3.976506 0 -0.008057 0 -0.074509 -0.146824 0 3.943645 0 +C C58 1 0.16051502 0.72233644 0.81315041 1 0 -0.128474 0 3.709492 0 0 -0.148432 0 3.957442 0 0 -0.154419 0 3.977242 0 0.021216 0 -0.072944 -0.14473 0 3.944174 0 +C C59 1 0.43494164 0.09148921 0.27756915 1 0 -0.127015 0 3.707898 0 0 -0.146452 0 3.955701 0 0 -0.152333 0 3.97568 0 -0.042298 0 -0.070831 -0.142762 0 3.942163 0 +C C60 1 0.56185480 0.72227542 0.90922580 1 0 -0.129018 0 3.7096 0 0 -0.148968 0 3.957616 0 0 -0.154894 0 3.97743 0 -0.002034 0 -0.074143 -0.145267 0 3.94418 0 +C C61 1 0.65664838 0.09158684 0.81396355 1 0 -0.130695 0 3.708621 0 0 -0.15036 0 3.956845 0 0 -0.156197 0 3.976642 0 -0.014338 0 -0.073801 -0.146718 0 3.943451 0 +C C62 1 0.84067011 0.18633074 0.27878373 1 0 -0.130702 0 3.707266 0 0 -0.150776 0 3.955294 0 0 -0.1567 0 3.97499 0 -0.047933 0 -0.073214 -0.147117 0 3.942104 0 +C C63 1 0.66271589 0.91323840 0.00080752 1 0 0.405609 0 3.760955 0 0 0.387911 0 4.023614 0 0 0.407598 0 4.030092 0 1.120294 0 0.254707 0.374375 0 4.019527 0 +C C64 1 0.74978292 0.08673264 0.08755142 1 0 0.406253 0 3.76221 0 0 0.388175 0 4.025534 0 0 0.407912 0 4.031765 0 1.072106 0 0.256421 0.37453 0 4.021651 0 +C C65 1 0.66313901 0.00000992 0.91383290 1 0 0.406549 0 3.758145 0 0 0.387694 0 4.023439 0 0 0.407697 0 4.029481 0 1.117852 0 0.255187 0.374006 0 4.019526 0 +C C66 1 0.33727417 0.08675857 0.99918721 1 0 0.405549 0 3.761148 0 0 0.387859 0 4.023753 0 0 0.407546 0 4.030233 0 1.120506 0 0.254701 0.37433 0 4.019654 0 +C C67 1 0.33685844 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3.416752 0 0 -0.06917 0 3.764985 0 0 -0.067725 0 3.772201 0 0.756052 0 -0.039875 -0.070005 0 3.760096 0 +C C74 1 0.23651317 0.41571545 0.59329066 1 0 -0.094142 0 3.420024 0 0 -0.068538 0 3.768886 0 0 -0.066344 0 3.775303 0 0.750136 0 -0.03926 -0.069649 0 3.764222 0 +C C75 1 0.82077031 0.58413430 0.17765300 1 0 -0.094519 0 3.418168 0 0 -0.069 0 3.767014 0 0 -0.067299 0 3.77394 0 0.743802 0 -0.040996 -0.07001 0 3.762332 0 +C C76 1 0.22721170 0.58567432 0.41047382 1 0 -0.095988 0 3.409163 0 0 -0.068923 0 3.756306 0 0 -0.067018 0 3.762641 0 0.748311 0 -0.040902 -0.069896 0 3.751788 0 +C C77 1 0.64196858 0.82412747 0.40869073 1 0 -0.093113 0 3.416414 0 0 -0.067688 0 3.764573 0 0 -0.0662 0 3.771691 0 0.764 0 -0.038889 -0.068433 0 3.759488 0 +C C78 1 0.35855876 0.58584975 0.17523668 1 0 -0.092683 0 3.408561 0 0 -0.065172 0 3.755191 0 0 -0.063749 0 3.761973 0 0.762626 0 -0.037115 -0.065941 0 3.750461 0 +C C79 1 0.18231574 0.82396348 0.41535322 1 0 -0.094488 0 3.416696 0 0 -0.069082 0 3.764918 0 0 -0.067638 0 3.772136 0 0.756098 0 -0.03984 -0.069916 0 3.760024 0 +C C80 1 0.76348875 0.58428381 0.40671098 1 0 -0.094137 0 3.420154 0 0 -0.068525 0 3.769004 0 0 -0.066332 0 3.775423 0 0.750228 0 -0.039253 -0.069635 0 3.764339 0 +N N81 1 0.55426405 0.63043992 0.00067990 1 0 -0.185702 0 3.311506 0 0 -0.135673 0 3.572059 0 0 -0.152818 0 3.589498 0 -1.15664 0 -0.316355 -0.125157 0 3.559506 0 +N N82 1 0.92343050 0.36947772 0.37011623 1 0 -0.183927 0 3.31467 0 0 -0.134529 0 3.575348 0 0 -0.15168 0 3.59262 0 -1.147615 0 -0.316053 -0.123894 0 3.562811 0 +N N83 1 0.55881572 0.00006941 0.63046797 1 0 -0.183715 0 3.311771 0 0 -0.134038 0 3.572715 0 0 -0.150809 0 3.589827 0 -1.140956 0 -0.315328 -0.12357 0 3.560207 0 +N N84 1 0.44573115 0.36955781 0.99931770 1 0 -0.185822 0 3.311695 0 0 -0.135648 0 3.572111 0 0 -0.152912 0 3.589674 0 -1.156808 0 -0.316401 -0.125129 0 3.559557 0 +N N85 1 0.44119054 0.99993137 0.36952838 1 0 -0.183681 0 3.311699 0 0 -0.134095 0 3.572755 0 0 -0.150867 0 3.589872 0 -1.140801 0 -0.315362 -0.123626 0 3.560247 0 +N N86 1 0.07656752 0.63051848 0.62989137 1 0 -0.183777 0 3.314705 0 0 -0.134379 0 3.575311 0 0 -0.151532 0 3.592584 0 -1.147718 0 -0.316002 -0.123742 0 3.562772 0 +N N87 1 0.29654633 0.45415701 0.89583634 1 0 -0.301249 0 3.400944 0 0 -0.275056 0 3.684033 0 0 -0.290806 0 3.70642 0 -1.301613 0 -0.38783 -0.265497 0 3.667146 0 +N N88 1 0.84779488 0.44465074 0.54807662 1 0 -0.296113 0 3.388724 0 0 -0.269518 0 3.669744 0 0 -0.285461 0 3.691913 0 -1.301775 0 -0.381701 -0.259853 0 3.652958 0 +N N89 1 0.40178003 0.10325782 0.55640922 1 0 -0.302101 0 3.403954 0 0 -0.275988 0 3.687281 0 0 -0.291708 0 3.709977 0 -1.316205 0 -0.388085 -0.266418 0 3.670123 0 +N N90 1 0.59684846 0.44452793 0.89657343 1 0 -0.300042 0 3.388253 0 0 -0.273942 0 3.669743 0 0 -0.289701 0 3.692187 0 -1.315162 0 -0.385059 -0.264329 0 3.652817 0 +N N91 1 0.70133105 0.10342182 0.54690631 1 0 -0.300613 0 3.403735 0 0 -0.274498 0 3.686913 0 0 -0.290196 0 3.709583 0 -1.311489 0 -0.387993 -0.264994 0 3.669881 0 +N N92 1 0.15752145 0.45405099 0.55812464 1 0 -0.301703 0 3.406267 0 0 -0.275561 0 3.689867 0 0 -0.291438 0 3.7119 0 -1.30624 0 -0.389889 -0.26594 0 3.673072 0 +N N93 1 0.70344764 0.54584301 0.10416277 1 0 -0.301317 0 3.40077 0 0 -0.275136 0 3.683873 0 0 -0.290883 0 3.70626 0 -1.301185 0 -0.387874 -0.265574 0 3.666985 0 +N N94 1 0.15220305 0.55535004 0.45192912 1 0 -0.296027 0 3.388849 0 0 -0.269434 0 3.669858 0 0 -0.285373 0 3.692026 0 -1.301834 0 -0.381625 -0.25977 0 3.653071 0 +N N95 1 0.59823018 0.89674372 0.44359116 1 0 -0.302081 0 3.404066 0 0 -0.275966 0 3.687381 0 0 -0.29168 0 3.710071 0 -1.316707 0 -0.388122 -0.266395 0 3.670223 0 +N N96 1 0.40314784 0.55547437 0.10343085 1 0 -0.300037 0 3.388394 0 0 -0.273944 0 3.669876 0 0 -0.289703 0 3.692319 0 -1.315485 0 -0.385064 -0.264331 0 3.652951 0 +N N97 1 0.29867807 0.89657515 0.45309257 1 0 -0.300731 0 3.403682 0 0 -0.274623 0 3.686869 0 0 -0.290317 0 3.709535 0 -1.3115 0 -0.388062 -0.265117 0 3.669834 0 +N N98 1 0.84247414 0.54594751 0.44187787 1 0 -0.301668 0 3.406337 0 0 -0.275524 0 3.689905 0 0 -0.291401 0 3.711938 0 -1.306319 0 -0.389873 -0.265902 0 3.673109 0 +N N99 1 0.63130985 0.90911873 0.90979133 1 0 -0.448286 0 2.959109 0 0 -0.416836 0 3.216886 0 0 -0.431396 0 3.222967 0 -1.196473 0 -0.30619 -0.407857 0 3.21363 0 +N N100 1 0.72242710 0.00001068 0.09179806 1 0 -0.447247 0 2.957511 0 0 -0.416448 0 3.215499 0 0 -0.430812 0 3.221349 0 -1.18958 0 -0.306311 -0.407485 0 3.212398 0 +N N101 1 0.72265890 0.09093392 0.00071167 1 0 -0.448811 0 2.958717 0 0 -0.417372 0 3.216858 0 0 -0.4319 0 3.222691 0 -1.211785 0 -0.305819 -0.408287 0 3.213718 0 +N N102 1 0.27756173 0.99998858 0.90819819 1 0 -0.447183 0 2.957412 0 0 -0.41638 0 3.215403 0 0 -0.430738 0 3.221255 0 -1.189877 0 -0.306271 -0.407419 0 3.212298 0 +N N103 1 0.36868450 0.09088205 0.09020428 1 0 -0.448187 0 2.959262 0 0 -0.416694 0 3.217024 0 0 -0.431254 0 3.223104 0 -1.196396 0 -0.306186 -0.407721 0 3.213767 0 +N N104 1 0.27733464 0.90906763 0.99928807 1 0 -0.448866 0 2.958659 0 0 -0.417375 0 3.216803 0 0 -0.431901 0 3.222638 0 -1.211656 0 -0.305835 -0.408293 0 3.213664 0 diff --git a/qmof_database/relaxed_structures/qmof-38415c5.cif b/qmof_database/relaxed_structures/qmof-38415c5.cif new file mode 100644 index 0000000000000000000000000000000000000000..9e2fcfb3a6f1a9dabe81f6159d7aff2faae64a7b --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-38415c5.cif @@ -0,0 +1,169 @@ +# generated using pymatgen +data_DyH21C36(NO4)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.77709590 +_cell_length_b 12.09746548 +_cell_length_c 12.33646520 +_cell_angle_alpha 94.38277342 +_cell_angle_beta 106.55058842 +_cell_angle_gamma 100.75506069 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural DyH21C36(NO4)2 +_chemical_formula_sum 'Dy2 H42 C72 N4 O16' +_cell_volume 1500.24739286 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Dy Dy0 1 0.08882626 0.30893562 0.49980984 1 2.130338 0 1.55102 1.908922 0 2.321492 0 +Dy Dy1 1 0.91117378 0.69106427 0.50018955 1 2.130343 0 1.551029 1.908956 0 2.321431 0 +H H2 1 0.27498132 0.57318856 0.52023723 1 0.115069 0 0.125233 0.09415 0 0.998792 0 +H H3 1 0.72502045 0.42681048 0.47976090 1 0.115049 0 0.125225 0.094138 0 0.998791 0 +H H4 1 0.50995620 0.68626909 0.59030884 1 0.104446 0 0.110352 0.119448 0 1.004628 0 +H H5 1 0.49004503 0.31373165 0.40969172 1 0.104451 0 0.110366 0.119457 0 1.004631 0 +H H6 1 0.68777634 0.59781690 0.70026602 1 0.135633 0 0.114567 0.123661 0 1.007189 0 +H H7 1 0.31222705 0.40218467 0.29973272 1 0.135689 0 0.114564 0.123576 0 1.007229 0 +H H8 1 0.10715913 0.06412463 0.61126399 1 0.154228 0 0.126379 0.100928 0 1.002551 0 +H H9 1 0.89284277 0.93587865 0.38873692 1 0.154167 0 0.126391 0.101008 0 1.002443 0 +H H10 1 0.26740197 0.95926861 0.72422283 1 0.142359 0 0.110524 0.121711 0 1.018688 0 +H H11 1 0.73259971 0.04073382 0.27577715 1 0.142337 0 0.110535 0.121734 0 1.018689 0 +H H12 1 0.50655755 0.05442775 0.80232034 1 0.115342 0 0.11566 0.122566 0 0.977889 0 +H H13 1 0.49344412 0.94557468 0.19768127 1 0.1152 0 0.115666 0.122496 0 0.977904 0 +H H14 1 0.68638439 0.22883111 0.82329383 1 0.075265 0 0.107389 0.1108 0 0.991832 0 +H H15 1 0.31361684 0.77116963 0.17670592 1 0.075275 0 0.107404 0.110816 0 0.991798 0 +H H16 1 0.75116454 0.42761050 0.78915869 1 0.138045 0 0.102057 0.105565 0 1.041396 0 +H H17 1 0.24883604 0.57238768 0.21083827 1 0.138017 0 0.102045 0.105492 0 1.041407 0 +H H18 1 0.27462033 0.20780895 0.19178572 1 0.075242 0 0.106717 0.110969 0 1.01272 0 +H H19 1 0.72537919 0.79219264 0.80821610 1 0.075275 0 0.106677 0.110942 0 1.012655 0 +H H20 1 0.88339666 0.02764942 0.17226881 1 0.095482 0 0.106677 0.113603 0 1.025785 0 +H H21 1 0.11660019 0.97235304 0.82772997 1 0.09556 0 0.10669 0.113629 0 1.025803 0 +H H22 1 0.74787800 0.89211111 0.99864997 1 0.085721 0 0.101732 0.103424 0 1.032097 0 +H H23 1 0.25212249 0.10789048 0.00135290 1 0.085831 0 0.101744 0.103435 0 1.032117 0 +H H24 1 0.02682753 0.30487132 0.77577268 1 0.088559 0 0.107361 0.114515 0 1.025609 0 +H H25 1 0.97317436 0.69513196 0.22422743 1 0.08854 0 0.107347 0.11452 0 1.02557 0 +H H26 1 0.98430082 0.64874896 0.83696037 1 0.119389 0 0.107336 0.112478 0 1.017179 0 +H H27 1 0.01569462 0.35125180 0.16303551 1 0.11939 0 0.107347 0.112553 0 1.017174 0 +H H28 1 0.97560176 0.72528934 0.02701893 1 0.085399 0 0.098936 0.101221 0 1.023049 0 +H H29 1 0.02439389 0.27471227 0.97298030 1 0.08547 0 0.098946 0.101252 0 1.022995 0 +H H30 1 0.60066371 0.17560216 0.39494164 1 0.079995 0 0.103799 0.104372 0 1.045699 0 +H H31 1 0.39933708 0.82439688 0.60506111 1 0.079951 0 0.103816 0.104428 0 1.045647 0 +H H32 1 0.83928218 0.04690559 0.67865659 1 0.11832 0 0.102386 0.107996 0 1.020984 0 +H H33 1 0.16071742 0.95309260 0.32134338 1 0.118313 0 0.10241 0.108005 0 1.020948 0 +H H34 1 0.64010906 0.90620197 0.68302558 1 0.051316 0 0.100713 0.102994 0 1.035159 0 +H H35 1 0.35989002 0.09379792 0.31697519 1 0.051318 0 0.100715 0.102996 0 1.035193 0 +H H36 1 0.41966251 0.19749776 0.99996184 1 0.058299 0 0.100264 0.098082 0 1.037935 0 +H H37 1 0.58034148 0.80249871 0.00003909 1 0.058372 0 0.100265 0.098077 0 1.037962 0 +H H38 1 0.71546855 0.49110892 0.18625865 1 0.132763 0 0.108772 0.118474 0 1.028145 0 +H H39 1 0.28452867 0.50888758 0.81374383 1 0.132763 0 0.108754 0.118473 0 1.028055 0 +H H40 1 0.70255711 0.68105630 0.12793349 1 0.084622 0 0.104405 0.108578 0 1.003204 0 +H H41 1 0.29744548 0.31893848 0.87206696 1 0.084611 0 0.104426 0.108637 0 1.003197 0 +H H42 1 0.77775357 0.27691489 0.32391351 1 0.661861 0 0.315241 0.376671 0 0.954971 0 +H H43 1 0.22224687 0.72307904 0.67608553 1 0.661893 0 0.31525 0.37666 0 0.954874 0 +C C44 1 0.35510243 0.53588777 0.56778360 1 0.500237 0 0.065006 0.125753 0 3.944457 0 +C C45 1 0.64489955 0.46411211 0.43221627 1 0.500315 0 0.064961 0.125671 0 3.944442 0 +C C46 1 0.48634638 0.59970739 0.60885094 1 -0.00296 0 -0.082223 -0.125844 0 3.957801 0 +C C47 1 0.51365410 0.40029419 0.39115193 1 -0.003038 0 -0.082196 -0.125812 0 3.957726 0 +C C48 1 0.58498221 0.55042482 0.67031614 1 -0.045444 0 -0.055573 -0.059827 0 3.891402 0 +C C49 1 0.41502097 0.44957591 0.32968167 1 -0.045444 0 -0.05561 -0.059762 0 3.891413 0 +C C50 1 0.55185435 0.43728473 0.69149795 1 -0.030869 0 0.000818 0.046071 0 3.996879 0 +C C51 1 0.44814763 0.56271515 0.30850030 1 -0.030907 0 0.000849 0.046145 0 3.996905 0 +C C52 1 0.41698378 0.37860110 0.64557076 1 0.463452 0 0.122473 0.130733 0 3.978957 0 +C C53 1 0.58301649 0.62139964 0.35443037 1 0.463465 0 0.122463 0.13066 0 3.978817 0 +C C54 1 0.37915583 0.26315958 0.66586692 1 0.481911 0 0.12161 0.134078 0 3.976803 0 +C C55 1 0.62084369 0.73684202 0.33413328 1 0.481896 0 0.121632 0.134136 0 3.976899 0 +C C56 1 0.21238371 0.10388398 0.64540627 1 0.478799 0 0.065662 0.131239 0 3.92399 0 +C C57 1 0.78761774 0.89611761 0.35459522 1 0.478617 0 0.065619 0.131123 0 3.923952 0 +C C58 1 0.30236925 0.04567594 0.71004621 1 -0.092949 0 -0.081204 -0.126929 0 3.966289 0 +C C59 1 0.69763242 0.95432650 0.28995621 1 -0.092714 0 -0.081242 -0.126973 0 3.966233 0 +C C60 1 0.43495489 0.09860906 0.75278084 1 0.006036 0 -0.056041 -0.061111 0 3.907723 0 +C C61 1 0.56504559 0.90139253 0.24722122 1 0.005817 0 -0.056003 -0.060971 0 3.907525 0 +C C62 1 0.47723987 0.21021668 0.73131228 1 -0.009522 0 0.001109 0.042278 0 4.004432 0 +C C63 1 0.52276114 0.78978321 0.26868897 1 -0.009148 0 0.001082 0.042181 0 4.004615 0 +C C64 1 0.61244301 0.27139967 0.77441301 1 -0.013651 0 -0.081501 -0.113784 0 3.985639 0 +C C65 1 0.38755801 0.72860022 0.22558500 1 -0.013639 0 -0.081511 -0.113773 0 3.985509 0 +C C66 1 0.64832954 0.38090298 0.75562718 1 -0.098445 0 -0.083533 -0.113312 0 3.963245 0 +C C67 1 0.35167297 0.61909520 0.24437108 1 -0.098373 0 -0.083523 -0.113246 0 3.96311 0 +C C68 1 0.09449471 0.17756567 0.31019508 1 1.519305 0 0.185362 0.558011 0 4.244225 0 +C C69 1 0.90550385 0.82243592 0.68980568 1 1.51931 0 0.185351 0.558006 0 4.244226 0 +C C70 1 0.07967204 0.12162400 0.19362361 1 -0.005982 0 -0.016197 -0.028006 0 3.982589 0 +C C71 1 0.92032889 0.87837928 0.80637706 1 -0.005343 0 -0.016246 -0.028104 0 3.982692 0 +C C72 1 0.18436640 0.14579581 0.14452364 1 -0.019611 0 -0.083739 -0.101822 0 3.989362 0 +C C73 1 0.81563528 0.85420662 0.85547554 1 -0.020224 0 -0.083691 -0.101729 0 3.989255 0 +C C74 1 0.96302335 0.04489855 0.13370294 1 -0.044939 0 -0.074912 -0.131344 0 3.907477 0 +C C75 1 0.03697653 0.95510815 0.86629935 1 -0.045338 0 -0.074819 -0.131257 0 3.907536 0 +C C76 1 0.94656187 0.98850805 0.02424436 1 -0.021363 0 -0.005959 0.071741 0 4.015929 0 +C C77 1 0.05343445 0.01149610 0.97575603 1 -0.079389 0 -0.006009 0.071769 0 4.015904 0 +C C78 1 0.82846858 0.90896810 0.96128563 1 -0.052323 0 -0.085759 -0.126889 0 3.980838 0 +C C79 1 0.17153094 0.09103349 0.03871538 1 -0.051501 0 -0.085781 -0.126898 0 3.980866 0 +C C80 1 0.00820407 0.49636313 0.67768560 1 1.613726 0 0.245742 0.679556 0 4.127986 0 +C C81 1 0.99179457 0.50363506 0.32231331 1 1.613619 0 0.245776 0.679649 0 4.12805 0 +C C82 1 0.00634327 0.47956752 0.79600780 1 -0.035536 0 -0.014631 -0.044665 0 3.978157 0 +C C83 1 0.99365573 0.52043578 0.20399158 1 -0.035504 0 -0.014551 -0.044509 0 3.978082 0 +C C84 1 0.01850789 0.37314555 0.83454270 1 -0.07706 0 -0.086483 -0.10491 0 3.978741 0 +C C85 1 0.98149423 0.62685858 0.16545672 1 -0.077017 0 -0.086483 -0.104916 0 3.978702 0 +C C86 1 0.99375445 0.56765572 0.86772542 1 -0.078801 0 -0.075844 -0.13466 0 3.926218 0 +C C87 1 0.00624239 0.43234673 0.13227174 1 -0.078747 0 -0.075901 -0.134844 0 3.926267 0 +C C88 1 0.99448784 0.55398638 0.98070723 1 0.018251 0 -0.004676 0.07304 0 4.004633 0 +C C89 1 0.00550849 0.44601778 0.01928912 1 -0.031299 0 -0.004687 0.072997 0 4.004502 0 +C C90 1 0.98359152 0.64342099 0.05678434 1 -0.022882 0 -0.086944 -0.122977 0 3.972286 0 +C C91 1 0.01640458 0.35658231 0.94321351 1 -0.022761 0 -0.086973 -0.122987 0 3.972085 0 +C C92 1 0.85222342 0.19573194 0.52930800 1 1.528363 0 0.202556 0.588797 0 4.178977 0 +C C93 1 0.14777759 0.80426794 0.47069245 1 1.528638 0 0.202552 0.588831 0 4.17895 0 +C C94 1 0.73036223 0.12035032 0.53699436 1 -0.069351 0 -0.018012 -0.033224 0 3.99101 0 +C C95 1 0.26963856 0.87964872 0.46300596 1 -0.06963 0 -0.018026 -0.033233 0 3.991007 0 +C C96 1 0.60819872 0.11915407 0.46005062 1 0.014501 0 -0.076199 -0.133859 0 3.930145 0 +C C97 1 0.39180110 0.88084497 0.53995108 1 0.014484 0 -0.076196 -0.133888 0 3.930242 0 +C C98 1 0.49387557 0.03962984 0.45942170 1 -0.008089 0 -0.003937 0.074473 0 3.995054 0 +C C99 1 0.50612254 0.96037006 0.54057882 1 -0.067712 0 -0.003919 0.074482 0 3.995142 0 +C C100 1 0.74181340 0.04355112 0.61898602 1 -0.086012 0 -0.085238 -0.094296 0 3.966205 0 +C C101 1 0.25818545 0.95644792 0.38101463 1 -0.085464 0 -0.08526 -0.094268 0 3.966117 0 +C C102 1 0.63200916 0.96568803 0.62070178 1 0.037091 0 -0.084011 -0.117154 0 3.961429 0 +C C103 1 0.36798992 0.03431186 0.37929980 1 0.036571 0 -0.084045 -0.117218 0 3.961412 0 +C C104 1 0.63160072 0.26423350 0.18321095 1 1.542608 0 0.225347 0.571447 0 4.151198 0 +C C105 1 0.36839681 0.73576045 0.81678980 1 1.542429 0 0.225415 0.571525 0 4.150912 0 +C C106 1 0.57303019 0.33803491 0.10083984 1 0.032826 0 -0.021744 -0.045366 0 4.011511 0 +C C107 1 0.42696659 0.66195989 0.89916241 1 -0.041788 0 -0.021848 -0.045499 0 4.01145 0 +C C108 1 0.45517622 0.28913695 0.01091654 1 -0.029555 0 -0.089317 -0.105521 0 4.015493 0 +C C109 1 0.54482391 0.71085954 0.98908342 1 -0.029488 0 -0.089297 -0.105461 0 4.015327 0 +C C110 1 0.62540447 0.45381772 0.11655812 1 -0.12985 0 -0.075135 -0.128314 0 3.905819 0 +C C111 1 0.37459402 0.54617622 0.88344449 1 -0.055067 0 -0.075071 -0.128223 0 3.905542 0 +C C112 1 0.56058657 0.52474740 0.04466763 1 0.064947 0 -0.002439 0.078319 0 3.982115 0 +C C113 1 0.43941192 0.47524654 0.95533579 1 0.013531 0 -0.002375 0.078243 0 3.982065 0 +C C114 1 0.61081245 0.64401527 0.05961626 1 -0.096746 0 -0.086074 -0.123383 0 3.980593 0 +C C115 1 0.38918529 0.35597953 0.94038623 1 -0.096576 0 -0.086128 -0.123414 0 3.980706 0 +N N116 1 0.24884116 0.20954225 0.62369456 1 -1.242579 0 -0.389874 -0.387296 0 3.503753 0 +N N117 1 0.75115880 0.79046104 0.37630669 1 -1.242609 0 -0.389831 -0.387267 0 3.503757 0 +N N118 1 0.32105814 0.42813569 0.58425920 1 -1.237873 0 -0.383982 -0.373938 0 3.500937 0 +N N119 1 0.67894481 0.57186418 0.41574010 1 -1.237898 0 -0.383982 -0.373895 0 3.50078 0 +O O120 1 0.06963179 0.43622685 0.63231502 1 -1.206891 0 -0.417958 -0.678509 0 2.382335 0 +O O121 1 0.93037072 0.56377133 0.36768647 1 -1.20686 0 -0.417986 -0.678571 0 2.382475 0 +O O122 1 0.96520037 0.18575872 0.59200133 1 -1.174895 0 -0.377842 -0.620623 0 2.261575 0 +O O123 1 0.03480117 0.81423946 0.40799993 1 -1.174856 0 -0.377842 -0.620633 0 2.261641 0 +O O124 1 0.84577546 0.26914593 0.45877067 1 -1.195809 0 -0.364848 -0.629666 0 2.290701 0 +O O125 1 0.15422340 0.73085311 0.54122917 1 -1.195844 0 -0.364842 -0.629731 0 2.290658 0 +O O126 1 0.99837144 0.15302411 0.35243175 1 -1.18377 0 -0.397406 -0.631389 0 2.206663 0 +O O127 1 0.00162444 0.84697835 0.64756841 1 -1.183761 0 -0.397356 -0.631352 0 2.206695 0 +O O128 1 0.20051112 0.25011829 0.36554212 1 -1.182837 0 -0.371787 -0.623929 0 2.228733 0 +O O129 1 0.79948893 0.74988159 0.63445808 1 -1.182831 0 -0.371805 -0.623952 0 2.228666 0 +O O130 1 0.94825362 0.56902042 0.62948000 1 -1.206239 0 -0.415628 -0.668763 0 2.320489 0 +O O131 1 0.05174718 0.43097862 0.37051790 1 -1.206158 0 -0.415649 -0.668838 0 2.320509 0 +O O132 1 0.57324476 0.16740592 0.18763189 1 -1.159545 0 -0.30045 -0.509628 0 2.113351 0 +O O133 1 0.42675365 0.83259143 0.81236691 1 -1.159399 0 -0.300454 -0.509653 0 2.113115 0 +O O134 1 0.75095696 0.31579965 0.25409608 1 -1.178763 0 -0.326129 -0.485779 0 2.35924 0 +O O135 1 0.24904541 0.68419428 0.74590183 1 -1.178783 0 -0.326153 -0.485769 0 2.359179 0 diff --git a/qmof_database/relaxed_structures/qmof-3a22435.cif b/qmof_database/relaxed_structures/qmof-3a22435.cif new file mode 100644 index 0000000000000000000000000000000000000000..d4d1f478e9b6d336d7d83f88c954779d3971a83a --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-3a22435.cif @@ -0,0 +1,111 @@ +# generated using pymatgen +data_Cu2H12C9N8O3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.01930538 +_cell_length_b 8.80787250 +_cell_length_c 10.68137314 +_cell_angle_alpha 74.46301810 +_cell_angle_beta 76.57263439 +_cell_angle_gamma 75.03475257 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cu2H12C9N8O3 +_chemical_formula_sum 'Cu4 H24 C18 N16 O6' +_cell_volume 691.37648770 +_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 0.07761284 0.02434245 0.83914605 1 0.933465 0.664749 1.851943 0.479 0.926565 0.778044 2.258937 0.618 1.013739 0.858671 2.187293 0.707 0.751007 0.870616 0.69141 2.309109 0.536 +Cu Cu1 1 0.92238798 0.97565860 0.16085123 1 0.93346 -0.664712 1.851994 -0.479 0.92651 -0.778018 2.259031 -0.618 1.013718 -0.858637 2.187316 -0.707 0.750995 0.870565 -0.691376 2.309191 -0.536 +Cu Cu2 1 0.48937647 0.87471263 0.66363162 1 0.94129 -0.645849 1.871593 -0.466 0.942829 -0.772058 2.283706 -0.614 1.027411 -0.858333 2.210447 -0.708 0.759221 0.889205 -0.678367 2.336902 -0.527 +Cu Cu3 1 0.51062152 0.12528959 0.33636685 1 0.941323 0.645855 1.871547 0.466 0.942909 0.772061 2.283563 0.614 1.027451 0.858331 2.210357 0.708 0.759229 0.889298 0.678365 2.336738 0.527 +H H4 1 0.39318447 0.33749167 0.89522760 1 0.134676 -0.000465 0.967265 -0.001 0.151918 -0.000243 1.028319 0.0 0.154238 -0.000137 1.027455 0.0 0.095434 0.150337 -0.000338 1.02895 0.0 +H H5 1 0.60680797 0.66249594 0.10478053 1 0.13469 0.000466 0.967239 0.001 0.151894 0.000243 1.028327 0.0 0.154211 0.000137 1.027466 0.0 0.095447 0.150315 0.000338 1.028953 0.0 +H H6 1 0.58796132 0.29560374 0.77543240 1 0.135836 0.001165 0.965947 0.002 0.152986 0.000822 1.027127 0.001 0.154626 0.000561 1.02718 0.001 0.092073 0.151972 0.001018 1.027041 0.001 +H H7 1 0.41203812 0.70439233 0.22457460 1 0.135833 -0.001165 0.965941 -0.002 0.153009 -0.000822 1.027081 -0.001 0.154651 -0.000561 1.027129 -0.001 0.092079 0.151996 -0.001018 1.026991 -0.001 +H H8 1 0.56283051 0.17031571 0.93685153 1 0.155679 -0.000631 0.935508 -0.001 0.175812 -0.000471 0.989432 -0.001 0.177312 -0.000361 0.990403 0.0 0.103855 0.174677 -0.000544 0.988915 -0.001 +H H9 1 0.43716536 0.82967911 0.06315729 1 0.15564 0.000631 0.935401 0.001 0.175726 0.00047 0.989381 0.001 0.177219 0.000361 0.990354 0.0 0.103844 0.174594 0.000544 0.988862 0.001 +H H10 1 0.82037868 0.97110886 0.75809491 1 0.307682 -0.00067 0.872983 -0.002 0.300572 0.000372 0.928628 0.0 0.305425 0.000144 0.9282 0.0 0.30294 0.297071 0.000517 0.929317 0.0 +H H11 1 0.17962441 0.02888253 0.24190494 1 0.307698 0.000671 0.872926 0.002 0.300515 -0.000372 0.928656 0.0 0.305368 -0.000145 0.928231 0.0 0.302926 0.297014 -0.000517 0.929343 0.0 +H H12 1 0.82521497 0.88048926 0.91550543 1 0.311597 -0.000824 0.892145 -0.002 0.302182 0.000286 0.948834 -0.001 0.307658 0.000101 0.947822 -0.001 0.298217 0.298354 0.000407 0.949741 0.0 +H H13 1 0.17478427 0.11950214 0.08449322 1 0.311584 0.000825 0.892234 0.002 0.30213 -0.000286 0.948948 0.001 0.307607 -0.000101 0.947937 0.001 0.298224 0.298301 -0.000406 0.949852 0.0 +H H14 1 0.57334127 0.61774060 0.58100639 1 0.307994 0.000936 0.930212 0.003 0.294545 -0.000264 0.995201 0.001 0.30088 -5.7e-05 0.992652 0.001 0.287911 0.290233 -0.000418 0.996895 0.001 +H H15 1 0.42666198 0.38225558 0.41899429 1 0.308029 -0.000936 0.930188 -0.003 0.294573 0.000263 0.995183 -0.001 0.300908 5.7e-05 0.992632 -0.001 0.287931 0.29026 0.000418 0.996879 -0.001 +H H16 1 0.44816394 0.76123943 0.48208433 1 0.304311 0.00042 0.895437 0.002 0.294701 -0.000778 0.954481 0.0 0.300207 -0.000454 0.953152 0.0 0.295612 0.290767 -0.000991 0.955776 0.0 +H H17 1 0.55183603 0.23875436 0.51791556 1 0.304348 -0.00042 0.895468 -0.002 0.294746 0.000778 0.954483 0.0 0.300256 0.000453 0.95314 0.0 0.295655 0.290814 0.000991 0.955779 0.0 +H H18 1 0.92216664 0.70384935 0.73866346 1 0.071606 0.003067 0.954598 0.004 0.085931 0.002383 1.018234 0.003 0.082917 0.001713 1.022102 0.002 0.102996 0.087333 0.002733 1.016072 0.004 +H H19 1 0.07783389 0.29614201 0.26133778 1 0.071651 -0.003069 0.954627 -0.004 0.085959 -0.002384 1.018249 -0.003 0.082947 -0.001713 1.022116 -0.002 0.103029 0.087369 -0.002734 1.016076 -0.004 +H H20 1 0.04269166 0.66486122 0.86868278 1 0.078422 6e-05 0.941712 0.0 0.091173 -3.3e-05 1.007691 0.0 0.090688 -2.2e-05 1.008401 0.0 0.107831 0.091309 -4e-05 1.007341 0.0 +H H21 1 0.95730802 0.33513377 0.13131691 1 0.078419 -6.1e-05 0.941798 0.0 0.091157 3.2e-05 1.007768 0.0 0.090672 2.2e-05 1.008478 0.0 0.107852 0.09129 4e-05 1.007417 0.0 +H H22 1 0.12375389 0.86730968 0.58857120 1 0.023639 6e-06 0.918266 0.0 0.036265 2.8e-05 0.97812 0.0 0.034697 1.4e-05 0.978901 0.0 0.092244 0.037317 3.6e-05 0.977605 0.0 +H H23 1 0.87624619 0.13267811 0.41142806 1 0.023622 -1.1e-05 0.91834 0.0 0.036262 -2.8e-05 0.978156 0.0 0.034692 -1.4e-05 0.97894 0.0 0.092274 0.037316 -3.6e-05 0.977642 0.0 +H H24 1 0.26014629 0.57439687 0.60601504 1 0.073277 -0.004484 0.939492 -0.006 0.087881 -0.002949 0.998793 -0.004 0.085825 -0.001993 1.000823 -0.003 0.100339 0.088605 -0.003527 0.997824 -0.005 +H H25 1 0.73985693 0.42559942 0.39398001 1 0.073284 0.004488 0.939405 0.006 0.087923 0.002949 0.998718 0.004 0.085866 0.001993 1.000752 0.003 0.100356 0.088646 0.003526 0.99775 0.005 +H H26 1 0.33771070 0.57298068 0.75101963 1 0.080519 -0.000295 0.933151 -0.001 0.093839 -0.000151 0.997447 0.0 0.09247 -9.7e-05 0.999379 0.0 0.109646 0.09449 -0.000179 0.996426 0.0 +H H27 1 0.66229323 0.42700715 0.24897801 1 0.080527 0.000301 0.933073 0.001 0.093872 0.000151 0.997394 0.0 0.092506 9.8e-05 0.999321 0.0 0.109649 0.094521 0.000179 0.996374 0.0 +C C28 1 0.00242007 0.75362358 0.78148456 1 -0.000736 -0.005331 3.620981 -0.008 -0.059745 -0.000999 3.884322 -0.003 -0.054726 -0.000966 3.899554 -0.003 -0.082627 -0.062454 -0.000987 3.874057 -0.003 +C C29 1 0.99757706 0.24637136 0.21851746 1 -0.00081 0.005336 3.621096 0.008 -0.059772 0.000999 3.884312 0.003 -0.054749 0.000966 3.899535 0.003 -0.082704 -0.062485 0.000986 3.874056 0.003 +C C30 1 0.16342389 0.79379544 0.68305465 1 0.198027 0.000182 3.659915 0.0 0.187975 0.000576 3.915144 0.0 0.197515 0.000476 3.929806 0.0 -0.022386 0.180676 0.000555 3.904836 0.0 +C C31 1 0.83657409 0.20619589 0.31694799 1 0.197855 -0.00016 3.660172 0.0 0.187854 -0.000578 3.91533 0.0 0.197396 -0.000477 3.929991 0.0 -0.022482 0.180552 -0.000556 3.905024 0.0 +C C32 1 0.30350385 0.64726201 0.65651530 1 0.010264 0.006484 3.620206 0.01 -0.044413 0.001342 3.880876 0.004 -0.038865 0.001332 3.896265 0.004 -0.079787 -0.047369 0.001233 3.870432 0.004 +C C33 1 0.69649768 0.35273058 0.34348457 1 0.010455 -0.006511 3.619955 -0.01 -0.044389 -0.001344 3.880822 -0.004 -0.038848 -0.001332 3.896216 -0.004 -0.079758 -0.047347 -0.001234 3.870386 -0.004 +C C34 1 0.40968089 0.13649205 0.81202045 1 0.762224 -0.00014 3.794018 0.0 0.73376 3.9e-05 4.080334 0.0 0.774059 -4.6e-05 4.070055 0.0 0.219664 0.706099 8.2e-05 4.086486 0.0 +C C35 1 0.59032335 0.86349443 0.18798585 1 0.762502 0.000141 3.793794 0.0 0.733883 -3.7e-05 4.080322 0.0 0.774174 4.8e-05 4.070053 0.0 0.219707 0.706227 -8.1e-05 4.086465 0.0 +C C36 1 0.49317071 0.24306197 0.85612604 1 -0.470257 0.000894 3.652037 0.001 -0.539836 0.000486 3.869885 0.0 -0.547959 0.000321 3.872802 0.0 -0.25455 -0.534502 0.000516 3.867762 0.0 +C C37 1 0.50682985 0.75692927 0.14388177 1 -0.470286 -0.000893 3.651903 -0.001 -0.539757 -0.000486 3.869793 0.0 -0.547871 -0.00032 3.872712 0.0 -0.254524 -0.534422 -0.000515 3.867656 0.0 +C C38 1 0.67098136 0.57674228 0.88446113 1 0.493688 -0.002287 3.985776 -0.003 0.468973 0.000766 4.27128 0.001 0.49591 0.000709 4.280427 0.001 0.303277 0.45107 0.00086 4.264807 0.001 +C C39 1 0.32902669 0.42328268 0.11554483 1 0.493755 0.002309 3.985811 0.003 0.46906 -0.000766 4.27129 -0.001 0.495986 -0.000707 4.280441 -0.001 0.303445 0.451173 -0.00086 4.264817 -0.001 +C C40 1 0.84123759 0.31716571 0.92747353 1 0.547853 -0.000454 3.956464 0.001 0.522348 0.004592 4.237574 0.007 0.55759 0.003566 4.241547 0.006 0.326424 0.497999 0.005142 4.235481 0.008 +C C41 1 0.15878750 0.68287406 0.07251324 1 0.547707 0.000441 3.956427 -0.001 0.522185 -0.0046 4.237606 -0.007 0.557426 -0.003573 4.24161 -0.006 0.326521 0.497846 -0.005151 4.235487 -0.008 +C C42 1 0.16110158 0.18136937 0.51588323 1 0.532291 0.002625 3.961868 0.003 0.50357 0.007521 4.259764 0.01 0.537605 0.006119 4.263803 0.009 0.316393 0.480151 0.008295 4.256998 0.01 +C C43 1 0.83888813 0.81863531 0.48411055 1 0.532334 -0.002639 3.961774 -0.003 0.503622 -0.00752 4.259642 -0.01 0.537658 -0.006117 4.263683 -0.009 0.316382 0.480204 -0.008295 4.256876 -0.01 +C C44 1 0.91342812 0.35148328 0.60008117 1 0.476174 -0.005312 3.986016 -0.006 0.448452 -0.000641 4.277588 -0.001 0.470737 -0.000595 4.290456 -0.001 0.293075 0.433274 -0.000534 4.268324 -0.002 +C C45 1 0.08655906 0.64852129 0.39991869 1 0.476146 0.005337 3.985793 0.007 0.448432 0.000641 4.277369 0.001 0.470715 0.000593 4.290242 0.001 0.293114 0.433256 0.000535 4.268096 0.002 +N N46 1 0.90143945 0.90373347 0.82352481 1 -0.574936 0.103162 3.095508 0.127 -0.557553 0.070825 3.371094 0.092 -0.593968 0.057459 3.379801 0.08 -0.622154 -0.53482 0.074284 3.366596 0.093 +N N47 1 0.09856224 0.09626391 0.17647590 1 -0.574879 -0.103191 3.095496 -0.127 -0.557384 -0.070841 3.371102 -0.093 -0.593807 -0.057476 3.379811 -0.08 -0.62211 -0.53465 -0.074298 3.366605 -0.093 +N N48 1 0.46065327 0.70711401 0.57850946 1 -0.580231 -0.120315 3.138726 -0.148 -0.568633 -0.076841 3.415849 -0.1 -0.608115 -0.060832 3.425673 -0.084 -0.628672 -0.543467 -0.081707 3.410102 -0.102 +N N49 1 0.53934670 0.29287978 0.42149044 1 -0.58039 0.120301 3.138715 0.148 -0.568763 0.076833 3.415903 0.1 -0.608229 0.060825 3.425723 0.084 -0.628783 -0.543598 0.081695 3.410155 0.102 +N N50 1 0.57411870 0.69430133 0.84050686 1 -0.579554 0.010708 2.757404 0.011 -0.565169 0.004004 3.038472 0.003 -0.585162 0.002645 3.039734 0.002 -0.382854 -0.552279 0.005482 3.038451 0.005 +N N51 1 0.42587194 0.30571039 0.15949744 1 -0.579668 -0.010736 2.757573 -0.011 -0.56529 -0.004008 3.038606 -0.003 -0.58527 -0.00265 3.039869 -0.002 -0.382948 -0.552406 -0.005488 3.038583 -0.005 +N N52 1 0.78209535 0.46110556 0.94386896 1 -0.459039 0.010128 3.317037 0.013 -0.407115 0.003753 3.571685 0.005 -0.43083 0.002309 3.572011 0.003 -0.303348 -0.39085 0.005051 3.571253 0.006 +N N53 1 0.21792668 0.53892540 0.05613985 1 -0.458923 -0.010148 3.317165 -0.013 -0.407013 -0.003759 3.571828 -0.005 -0.430741 -0.002315 3.572204 -0.003 -0.30347 -0.390773 -0.005059 3.571398 -0.006 +N N54 1 0.90341425 0.17958846 0.92778662 1 -0.655244 0.04017 3.015829 0.046 -0.645613 0.03144 3.356108 0.037 -0.677969 0.027303 3.349153 0.033 -0.436299 -0.625647 0.032689 3.362942 0.038 +N N55 1 0.09660365 0.82046006 0.07217990 1 -0.655099 -0.040165 3.015566 -0.046 -0.645436 -0.031436 3.35582 -0.037 -0.677771 -0.0273 3.348815 -0.033 -0.436326 -0.625523 -0.032687 3.362752 -0.038 +N N56 1 0.27340640 0.12128265 0.43952314 1 -0.622783 0.039984 2.938992 0.047 -0.618006 0.02951 3.279371 0.036 -0.644983 0.02477 3.269369 0.031 -0.422304 -0.601126 0.031446 3.287826 0.037 +N N57 1 0.72658517 0.87871962 0.56047176 1 -0.62285 -0.039966 2.939184 -0.047 -0.618078 -0.02951 3.279611 -0.036 -0.645063 -0.024769 3.269599 -0.031 -0.422318 -0.601197 -0.031446 3.288071 -0.037 +N N58 1 0.04194120 0.22608513 0.61015892 1 -0.480331 0.014388 3.366933 0.019 -0.440569 0.005788 3.648622 0.008 -0.46845 0.003177 3.650876 0.005 -0.312593 -0.421078 0.008106 3.646558 0.011 +N N59 1 0.95804607 0.77391357 0.38983279 1 -0.480309 -0.014388 3.36684 -0.019 -0.440568 -0.005787 3.648554 -0.008 -0.468452 -0.003179 3.65081 -0.005 -0.312628 -0.421074 -0.008105 3.646485 -0.011 +N N60 1 0.79033175 0.45900892 0.60399544 1 -0.558787 0.013201 2.6467 0.015 -0.530911 0.004903 2.87903 0.005 -0.545975 0.003156 2.887372 0.004 -0.354874 -0.520252 0.006613 2.873226 0.007 +N N61 1 0.20965626 0.54099208 0.39600222 1 -0.558772 -0.013229 2.646301 -0.015 -0.53089 -0.004903 2.878631 -0.005 -0.545954 -0.003152 2.886975 -0.004 -0.354878 -0.520232 -0.006614 2.872822 -0.007 +O O62 1 0.24205264 0.88515152 0.73694290 1 -0.636419 0.009653 2.157299 0.013 -0.63517 0.003665 2.514921 0.005 -0.697178 0.002742 2.518988 0.004 -0.404568 -0.591536 0.00396 2.511702 0.006 +O O63 1 0.75794448 0.11484349 0.26305537 1 -0.636393 -0.009641 2.157401 -0.013 -0.635132 -0.003658 2.514992 -0.005 -0.69714 -0.002741 2.519056 -0.004 -0.404542 -0.591502 -0.003951 2.511773 -0.006 +O O64 1 0.49281233 0.08120193 0.71063353 1 -0.64153 -0.04963 2.053811 -0.065 -0.605316 -0.035055 2.326662 -0.05 -0.642205 -0.027777 2.311621 -0.042 -0.329771 -0.579804 -0.039225 2.336774 -0.054 +O O65 1 0.50718596 0.91879901 0.28936983 1 -0.641592 0.049632 2.053564 0.065 -0.605337 0.035056 2.326464 0.05 -0.642217 0.027777 2.31143 0.042 -0.32976 -0.579817 0.039227 2.336546 0.054 +O O66 1 0.26380990 0.10757085 0.88142564 1 -0.620692 0.059158 2.064192 0.078 -0.584251 0.040807 2.331673 0.059 -0.625153 0.032151 2.321719 0.049 -0.32135 -0.556373 0.045107 2.3382 0.063 +O O67 1 0.73619162 0.89241085 0.11857840 1 -0.620868 -0.059145 2.064139 -0.078 -0.58439 -0.040803 2.331745 -0.059 -0.625284 -0.03215 2.321762 -0.049 -0.321447 -0.556523 -0.045101 2.338284 -0.062 diff --git a/qmof_database/relaxed_structures/qmof-3d4f57d.cif b/qmof_database/relaxed_structures/qmof-3d4f57d.cif new file mode 100644 index 0000000000000000000000000000000000000000..a3300acedd9fb8355ab66c0d4ec4856e2dc25322 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-3d4f57d.cif @@ -0,0 +1,100 @@ +# generated using pymatgen +data_CdH26C14(NO2)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.90223511 +_cell_length_b 9.21511329 +_cell_length_c 9.21513133 +_cell_angle_alpha 69.38938909 +_cell_angle_beta 84.30648772 +_cell_angle_gamma 84.30833664 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH26C14(NO2)4 +_chemical_formula_sum 'Cd1 H26 C14 N4 O8' +_cell_volume 623.50755719 +_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 0.99999269 0.30409455 0.69590706 1 0 1.127493 0 1.711207 0 0 0.947809 0 2.169774 0 0 1.002259 0 2.117038 0 0 0.756558 0.909341 0 2.205678 0 +H H1 1 0.63678703 0.67283152 0.40976712 1 0 0.115206 0 0.946393 0 0 0.13599 0 1.006893 0 0 0.13786 0 1.006301 0 0 0.095727 0.134596 0 1.007406 0 +H H2 1 0.36321162 0.59023264 0.32716214 1 0 0.115158 0 0.94642 0 0 0.135974 0 1.00689 0 0 0.137839 0 1.006305 0 0 0.095723 0.13458 0 1.007404 0 +H H3 1 0.72211066 0.63660643 0.23994847 1 0 0.124955 0 0.925664 0 0 0.147955 0 0.979062 0 0 0.149752 0 0.978721 0 0 0.102406 0.14661 0 0.979365 0 +H H4 1 0.27789267 0.76005189 0.36338611 1 0 0.124955 0 0.925667 0 0 0.147973 0 0.97904 0 0 0.149769 0 0.978703 0 0 0.102392 0.146628 0 0.979343 0 +H H5 1 0.85894886 0.62658619 0.38642151 1 0 0.114235 0 0.959684 0 0 0.133834 0 1.024101 0 0 0.135315 0 1.024416 0 0 0.096444 0.132686 0 1.024015 0 +H H6 1 0.14105603 0.61357479 0.37341400 1 0 0.114159 0 0.959798 0 0 0.133782 0 1.024183 0 0 0.135263 0 1.024497 0 0 0.096427 0.132634 0 1.024096 0 +H H7 1 0.58322793 0.40177486 0.42090138 1 0 0.028928 0 0.935774 0 0 0.041468 0 0.997107 0 0 0.042974 0 0.995553 0 0 0.102726 0.040277 0 0.998459 0 +H H8 1 0.41677556 0.57909686 0.59821345 1 0 0.028807 0 0.9357 0 0 0.041334 0 0.997086 0 0 0.042839 0 0.995529 0 0 0.10265 0.040142 0 0.998438 0 +H H9 1 0.04912269 0.19574030 0.23125710 1 0 0.102565 0 0.903224 0 0 0.113579 0 0.955196 0 0 0.116496 0 0.95277 0 0 0.126595 0.111425 0 0.957084 0 +H H10 1 0.95088018 0.76873262 0.80426522 1 0 0.102577 0 0.903222 0 0 0.113559 0 0.955206 0 0 0.116479 0 0.95278 0 0 0.126619 0.111406 0 0.957094 0 +H H11 1 0.96441004 0.95528246 0.20307791 1 0 0.014991 0 0.907996 0 0 0.028423 0 0.967542 0 0 0.028459 0 0.967187 0 0 0.095398 0.028258 0 0.967986 0 +H H12 1 0.03558410 0.79691901 0.04472332 1 0 0.014933 0 0.908017 0 0 0.028419 0 0.967555 0 0 0.028457 0 0.967198 0 0 0.095388 0.028254 0 0.967999 0 +H H13 1 0.81278690 0.00377204 0.50528980 1 0 0.114328 0 0.943359 0 0 0.132437 0 1.006726 0 0 0.13458 0 1.00572 0 0 0.087209 0.130838 0 1.007541 0 +H H14 1 0.18721864 0.49471609 0.99622866 1 0 0.1143 0 0.943371 0 0 0.132411 0 1.006728 0 0 0.13455 0 1.005724 0 0 0.087205 0.130812 0 1.007545 0 +H H15 1 0.02858485 0.94935135 0.46293441 1 0 0.107467 0 0.946844 0 0 0.128638 0 1.007942 0 0 0.12921 0 1.009088 0 0 0.089668 0.128178 0 1.007195 0 +H H16 1 0.97141991 0.53705537 0.05065571 1 0 0.107481 0 0.946847 0 0 0.128644 0 1.007942 0 0 0.129216 0 1.009087 0 0 0.089687 0.128185 0 1.007196 0 +H H17 1 0.86703594 0.82073635 0.48308239 1 0 0.10749 0 0.969959 0 0 0.12798 0 1.033655 0 0 0.1291 0 1.034347 0 0 0.086523 0.127183 0 1.033163 0 +H H18 1 0.13296917 0.51692145 0.17926576 1 0 0.107522 0 0.969969 0 0 0.127984 0 1.033689 0 0 0.129103 0 1.034382 0 0 0.086513 0.127186 0 1.033203 0 +H H19 1 0.66072460 0.28603852 0.67851308 1 0 0.310651 0 0.873176 0 0 0.307149 0 0.916062 0 0 0.312864 0 0.91242 0 0 0.309843 0.303022 0 0.918828 0 +H H20 1 0.33924663 0.32148729 0.71396372 1 0 0.310749 0 0.873107 0 0 0.307214 0 0.916023 0 0 0.31293 0 0.912377 0 0 0.309904 0.303087 0 0.918789 0 +H H21 1 0.68218000 0.46984046 0.65605568 1 0 0.307811 0 0.882924 0 0 0.303429 0 0.929114 0 0 0.309125 0 0.92525 0 0 0.306619 0.299394 0 0.931895 0 +H H22 1 0.31781077 0.34394266 0.53015632 1 0 0.307875 0 0.882961 0 0 0.303494 0 0.92913 0 0 0.30919 0 0.925263 0 0 0.306666 0.299458 0 0.931911 0 +H H23 1 0.68064287 0.29486800 0.24574544 1 0 0.296662 0 0.869999 0 0 0.282264 0 0.927265 0 0 0.28996 0 0.921195 0 0 0.324695 0.276679 0 0.931866 0 +H H24 1 0.31936452 0.75425419 0.70513293 1 0 0.296621 0 0.869879 0 0 0.282199 0 0.927191 0 0 0.289895 0 0.921123 0 0 0.324695 0.276614 0 0.931791 0 +H H25 1 0.68351699 0.07460296 0.13352898 1 0 0.363427 0 0.889081 0 0 0.345976 0 0.95411 0 0 0.355484 0 0.942659 0 0 0.295932 0.339172 0 0.962328 0 +H H26 1 0.31647711 0.86648335 0.92539264 1 0 0.363607 0 0.888865 0 0 0.346083 0 0.953975 0 0 0.355587 0 0.942531 0 0 0.295989 0.33928 0 0.962192 0 +C C27 1 0.73268793 0.60115415 0.36563993 1 0 -0.331664 0 3.657896 0 0 -0.414226 0 3.904238 0 0 -0.417107 0 3.913703 0 0 -0.235466 -0.41195 0 3.897739 0 +C C28 1 0.26731201 0.63435872 0.39884472 1 0 -0.331596 0 3.657914 0 0 -0.414188 0 3.904241 0 0 -0.417068 0 3.913707 0 0 -0.235425 -0.411913 0 3.897743 0 +C C29 1 0.70821254 0.42788550 0.44604347 1 0 0.129561 0 3.661926 0 0 0.110051 0 3.916309 0 0 0.110949 0 3.930713 0 0 0.005361 0.109329 0 3.906476 0 +C C30 1 0.29178407 0.55395323 0.57211438 1 0 0.129877 0 3.661618 0 0 0.110336 0 3.916114 0 0 0.111243 0 3.930502 0 0 0.005447 0.109614 0 3.906278 0 +C C31 1 0.84910534 0.33549870 0.38031579 1 0 0.524904 0 3.782527 0 0 0.482671 0 4.071183 0 0 0.510774 0 4.073225 0 0 0.245369 0.463699 0 4.069149 0 +C C32 1 0.15090849 0.61968848 0.66450909 1 0 0.524467 0 3.782763 0 0 0.482183 0 4.071571 0 0 0.510284 0 4.073622 0 0 0.245198 0.463211 0 4.069529 0 +C C33 1 0.91977021 0.18818615 0.20284329 1 0 -0.041855 0 3.606568 0 0 -0.066513 0 3.850311 0 0 -0.067653 0 3.860466 0 0 0.006908 -0.065746 0 3.84342 0 +C C34 1 0.08023366 0.79715518 0.81181313 1 0 -0.041902 0 3.606608 0 0 -0.066432 0 3.85026 0 0 -0.067577 0 3.860421 0 0 0.006923 -0.065669 0 3.843374 0 +C C35 1 0.87457374 0.01574072 0.26694065 1 0 0.268061 0 3.636775 0 0 0.246479 0 3.902907 0 0 0.252834 0 3.914001 0 0 -0.002863 0.242145 0 3.895203 0 +C C36 1 0.12542349 0.73306388 0.98425837 1 0 0.268181 0 3.636743 0 0 0.246468 0 3.902991 0 0 0.252822 0 3.914085 0 0 -0.002823 0.242135 0 3.895288 0 +C C37 1 0.89646398 0.94296397 0.43961198 1 0 -0.345493 0 3.678106 0 0 -0.428686 0 3.927148 0 0 -0.432202 0 3.937786 0 0 -0.254596 -0.425978 0 3.919694 0 +C C38 1 0.10354022 0.56038886 0.05703892 1 0 -0.345559 0 3.678177 0 0 -0.428705 0 3.927277 0 0 -0.432222 0 3.937921 0 0 -0.254609 -0.425999 0 3.919817 0 +C C39 1 0.90988261 0.24614816 0.02603211 1 0 0.631683 0 3.927002 0 0 0.583653 0 4.234567 0 0 0.6164 0 4.229164 0 0 0.190144 0.561466 0 4.23733 0 +C C40 1 0.09013389 0.97396875 0.75384704 1 0 0.63169 0 3.927087 0 0 0.583635 0 4.234657 0 0 0.616382 0 4.229251 0 0 0.190127 0.561449 0 4.237421 0 +N N41 1 0.72283449 0.38261326 0.61429477 1 0 -0.657395 0 3.104355 0 0 -0.613185 0 3.352408 0 0 -0.631464 0 3.349386 0 0 -0.619579 -0.600363 0 3.354219 0 +N N42 1 0.27715482 0.38570552 0.61738158 1 0 -0.657632 0 3.10445 0 0 -0.613362 0 3.352522 0 0 -0.631641 0 3.349495 0 0 -0.61967 -0.600542 0 3.354337 0 +N N43 1 0.80376431 0.28042476 0.27422704 1 0 -0.403949 0 3.363 0 0 -0.356242 0 3.613731 0 0 -0.376293 0 3.622927 0 0 -0.406422 -0.342639 0 3.607254 0 +N N44 1 0.19623785 0.72576992 0.71957991 1 0 -0.403563 0 3.363258 0 0 -0.355861 0 3.614016 0 0 -0.375908 0 3.623222 0 0 -0.406314 -0.342258 0 3.607533 0 +O O45 1 0.99781708 0.31965734 0.42158058 1 0 -0.571306 0 1.989568 0 0 -0.51904 0 2.225237 0 0 -0.543229 0 2.218184 0 0 -0.302593 -0.502349 0 2.229626 0 +O O46 1 0.00217885 0.57840637 0.68036248 1 0 -0.571267 0 1.989458 0 0 -0.518935 0 2.225139 0 0 -0.543133 0 2.218091 0 0 -0.302536 -0.502242 0 2.229526 0 +O O47 1 0.70247264 0.00262896 0.23961280 1 0 -0.576261 0 1.959978 0 0 -0.533029 0 2.157229 0 0 -0.547562 0 2.145443 0 0 -0.422886 -0.522643 0 2.165291 0 +O O48 1 0.29752241 0.76040058 0.99736806 1 0 -0.576453 0 1.959821 0 0 -0.533135 0 2.157188 0 0 -0.547665 0 2.145404 0 0 -0.422963 -0.522751 0 2.165251 0 +O O49 1 0.05289354 0.25240372 0.94733185 1 0 -0.64375 0 1.979827 0 0 -0.585047 0 2.223911 0 0 -0.614836 0 2.214438 0 0 -0.34505 -0.564195 0 2.229609 0 +O O50 1 0.94710667 0.05266528 0.74758915 1 0 -0.643813 0 1.97961 0 0 -0.585118 0 2.223725 0 0 -0.614912 0 2.214252 0 0 -0.345043 -0.564257 0 2.229415 0 +O O51 1 0.76351576 0.27222101 0.97365168 1 0 -0.654987 0 1.850742 0 0 -0.609915 0 2.058669 0 0 -0.632918 0 2.047194 0 0 -0.356437 -0.593766 0 2.06613 0 +O O52 1 0.23648469 0.02634714 0.72777607 1 0 -0.654934 0 1.851161 0 0 -0.609855 0 2.059093 0 0 -0.632851 0 2.047617 0 0 -0.356405 -0.593712 0 2.066554 0 diff --git a/qmof_database/relaxed_structures/qmof-456d4d5.cif b/qmof_database/relaxed_structures/qmof-456d4d5.cif new file mode 100644 index 0000000000000000000000000000000000000000..d5bc5516b5abfb782ab283a28b468a72cdf382b4 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-456d4d5.cif @@ -0,0 +1,205 @@ +# generated using pymatgen +data_ZnH15C16I(N3O2)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.80661874 +_cell_length_b 17.28175567 +_cell_length_c 17.07695089 +_cell_angle_alpha 90.00012474 +_cell_angle_beta 90.00009711 +_cell_angle_gamma 91.13025132 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH15C16I(N3O2)2 +_chemical_formula_sum 'Zn4 H60 C64 I4 N24 O16' +_cell_volume 2303.43867157 +_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 0.40206947 0.28179314 0.69039537 1 1.260834 0 0.692476 0.786358 0 2.437169 0 +Zn Zn1 1 0.09793090 0.21820612 0.19039375 1 1.26056 0 0.692467 0.786334 0 2.437222 0 +Zn Zn2 1 0.59793392 0.71820796 0.30960486 1 1.260715 0 0.692461 0.786312 0 2.437197 0 +Zn Zn3 1 0.90206456 0.78179215 0.80960648 1 1.26071 0 0.692469 0.786331 0 2.437212 0 +H H4 1 0.50489949 0.88049471 0.91438920 1 0.106933 0 0.101002 0.113707 0 1.01801 0 +H H5 1 0.99509679 0.61950509 0.41439059 1 0.106924 0 0.100979 0.113731 0 1.017983 0 +H H6 1 0.49509858 0.11950412 0.08561337 1 0.106968 0 0.101014 0.113706 0 1.01796 0 +H H7 1 0.00490891 0.38049310 0.58560847 1 0.106873 0 0.100952 0.113694 0 1.017973 0 +H H8 1 0.63652477 0.10839971 0.82414631 1 0.108524 0 0.105382 0.117766 0 1.027114 0 +H H9 1 0.86347827 0.39159870 0.32414761 1 0.108487 0 0.105363 0.117786 0 1.027115 0 +H H10 1 0.36346828 0.89160032 0.17585626 1 0.108471 0 0.105384 0.117797 0 1.027021 0 +H H11 1 0.13652246 0.60840126 0.67584794 1 0.108529 0 0.105426 0.117796 0 1.027158 0 +H H12 1 0.15523886 0.00022065 0.76439647 1 0.117214 0 0.101564 0.108544 0 1.02674 0 +H H13 1 0.34475821 0.49978170 0.26439564 1 0.117337 0 0.101572 0.108481 0 1.026848 0 +H H14 1 0.84476187 0.99977931 0.23560317 1 0.117222 0 0.101541 0.108413 0 1.026864 0 +H H15 1 0.65524769 0.50021880 0.73560459 1 0.117385 0 0.101513 0.108393 0 1.026911 0 +H H16 1 0.31372134 0.44720173 0.77339218 1 0.137481 0 0.139747 0.113514 0 0.968635 0 +H H17 1 0.18627561 0.05279890 0.27339554 1 0.137493 0 0.139783 0.113619 0 0.968579 0 +H H18 1 0.68627948 0.55279939 0.22660747 1 0.137505 0 0.139759 0.113531 0 0.968634 0 +H H19 1 0.81371980 0.94719880 0.72660820 1 0.137548 0 0.139749 0.113543 0 0.968651 0 +H H20 1 0.03050042 0.23808966 0.77225288 1 0.184703 0 0.148635 0.132504 0 0.99621 0 +H H21 1 0.46950288 0.26191033 0.27224871 1 0.184705 0 0.148656 0.132537 0 0.996296 0 +H H22 1 0.96950281 0.76190970 0.22774793 1 0.184705 0 0.148656 0.132543 0 0.996265 0 +H H23 1 0.53049386 0.73808793 0.72774976 1 0.184631 0 0.148651 0.132495 0 0.996392 0 +H H24 1 0.75708835 0.38241713 0.86727379 1 0.068673 0 0.118861 0.104778 0 0.9614 0 +H H25 1 0.74291264 0.11758544 0.36727265 1 0.068727 0 0.118836 0.104706 0 0.961349 0 +H H26 1 0.24291361 0.61758224 0.13272585 1 0.068659 0 0.118878 0.104814 0 0.961379 0 +H H27 1 0.25708808 0.88241452 0.63272700 1 0.068732 0 0.118853 0.104758 0 0.961311 0 +H H28 1 0.88928156 0.34549579 0.94313043 1 0.051988 0 0.117578 0.101772 0 0.953231 0 +H H29 1 0.61071825 0.15450465 0.44313044 1 0.051982 0 0.117598 0.101784 0 0.953241 0 +H H30 1 0.11071907 0.65450301 0.05686980 1 0.051983 0 0.117617 0.101795 0 0.953256 0 +H H31 1 0.38928375 0.84549530 0.55686979 1 0.051947 0 0.117591 0.101767 0 0.953254 0 +H H32 1 0.70690846 0.25074709 0.81368619 1 0.085453 0 0.097988 0.108016 0 1.000921 0 +H H33 1 0.79309228 0.24925479 0.31368713 1 0.08546 0 0.097987 0.108011 0 1.000901 0 +H H34 1 0.29308971 0.74925290 0.18631286 1 0.085469 0 0.097999 0.108016 0 1.000913 0 +H H35 1 0.20690722 0.75074576 0.68631193 1 0.085486 0 0.097984 0.107991 0 1.00097 0 +H H36 1 0.85987398 0.21178739 0.87875989 1 0.052766 0 0.095405 0.089546 0 1.003235 0 +H H37 1 0.64012450 0.28821523 0.37876138 1 0.05268 0 0.095395 0.089525 0 1.003191 0 +H H38 1 0.14012285 0.78821203 0.12123800 1 0.052714 0 0.0954 0.089497 0 1.003218 0 +H H39 1 0.35987628 0.71178531 0.62123768 1 0.052679 0 0.095394 0.089505 0 1.003217 0 +H H40 1 0.68029973 0.23736764 0.99320768 1 0.109237 0 0.093287 0.105849 0 1.019968 0 +H H41 1 0.81970284 0.26263289 0.49320866 1 0.109227 0 0.093321 0.105962 0 1.019875 0 +H H42 1 0.31970489 0.76263287 0.00679255 1 0.108929 0 0.093296 0.105877 0 1.019892 0 +H H43 1 0.18030055 0.73736821 0.50678981 1 0.109164 0 0.0933 0.1059 0 1.019913 0 +H H44 1 0.56408998 0.18400928 0.92217557 1 0.043799 0 0.096074 0.099101 0 1.004052 0 +H H45 1 0.93590586 0.31599057 0.42217735 1 0.043644 0 0.096077 0.099112 0 1.004099 0 +H H46 1 0.43590952 0.81599127 0.07782524 1 0.043381 0 0.096089 0.09911 0 1.004013 0 +H H47 1 0.06409368 0.68401056 0.57782171 1 0.043669 0 0.096099 0.099144 0 1.004057 0 +H H48 1 0.43159245 0.30927046 0.87472281 1 0.083036 0 0.118968 0.107084 0 0.993319 0 +H H49 1 0.06841022 0.19073267 0.37472286 1 0.083001 0 0.118933 0.10701 0 0.993441 0 +H H50 1 0.56840971 0.69073123 0.12527918 1 0.082965 0 0.118942 0.107022 0 0.993352 0 +H H51 1 0.93159051 0.80926729 0.62527854 1 0.082976 0 0.118936 0.107035 0 0.993365 0 +H H52 1 0.52615784 0.35693876 0.95695830 1 0.066408 0 0.118025 0.096147 0 0.957745 0 +H H53 1 0.97384596 0.14306284 0.45695622 1 0.066484 0 0.118002 0.096054 0 0.95785 0 +H H54 1 0.47384554 0.64306234 0.04304427 1 0.066462 0 0.118031 0.09615 0 0.957743 0 +H H55 1 0.02615220 0.85693715 0.54304460 1 0.067222 0 0.118016 0.096113 0 0.957779 0 +H H56 1 0.41071887 0.30594592 0.10060451 1 0.215154 0 0.154112 0.142004 0 0.968849 0 +H H57 1 0.08928263 0.19405543 0.60060278 1 0.215212 0 0.154099 0.141979 0 0.968828 0 +H H58 1 0.58928299 0.69405229 0.89939689 1 0.215156 0 0.154114 0.142012 0 0.968853 0 +H H59 1 0.91071441 0.80594630 0.39939686 1 0.215172 0 0.154087 0.14197 0 0.968868 0 +H H60 1 0.99119680 0.18039462 0.00792938 1 0.162382 0 0.131286 0.103229 0 1.01814 0 +H H61 1 0.50880909 0.31960594 0.50793020 1 0.162333 0 0.131276 0.103199 0 1.018175 0 +H H62 1 0.00880393 0.81960535 0.99206967 1 0.162371 0 0.131288 0.103265 0 1.01811 0 +H H63 1 0.49119548 0.68039399 0.49207002 1 0.162362 0 0.131288 0.103225 0 1.018173 0 +C C64 1 0.34241346 0.13429136 0.74798333 1 1.579937 0 0.201207 0.573894 0 4.209874 0 +C C65 1 0.15758857 0.36570975 0.24798032 1 1.579574 0 0.2012 0.573865 0 4.2099 0 +C C66 1 0.65757964 0.86570925 0.25201689 1 1.579781 0 0.201187 0.573895 0 4.209727 0 +C C67 1 0.84241994 0.63429130 0.75201757 1 1.579596 0 0.201229 0.574002 0 4.209842 0 +C C68 1 0.20189183 0.86326605 0.84137486 1 1.568818 0 0.191105 0.557125 0 4.243597 0 +C C69 1 0.29809960 0.63673648 0.34137497 1 1.568588 0 0.191157 0.557168 0 4.243377 0 +C C70 1 0.79810127 0.13673455 0.15862478 1 1.568808 0 0.191047 0.557091 0 4.243573 0 +C C71 1 0.70190383 0.36326520 0.65862701 1 1.568601 0 0.191021 0.556913 0 4.243583 0 +C C72 1 0.32073984 0.93275212 0.83815426 1 -0.056648 0 -0.02232 -0.030697 0 3.981088 0 +C C73 1 0.17925778 0.56724804 0.33815531 1 -0.05648 0 -0.022365 -0.030868 0 3.980969 0 +C C74 1 0.67925842 0.06724902 0.16184655 1 -0.056692 0 -0.022359 -0.030793 0 3.981076 0 +C C75 1 0.82074408 0.43275018 0.66184609 1 -0.056512 0 -0.022355 -0.030639 0 3.980879 0 +C C76 1 0.47561721 0.93143645 0.87979934 1 -0.018919 0 -0.091594 -0.134949 0 3.978159 0 +C C77 1 0.02438298 0.56856204 0.37980261 1 -0.018866 0 -0.091534 -0.134899 0 3.97786 0 +C C78 1 0.52438337 0.06856177 0.12020089 1 -0.018879 0 -0.09156 -0.134907 0 3.978059 0 +C C79 1 0.97561631 0.43143620 0.62019761 1 -0.017275 0 -0.091543 -0.134922 0 3.978073 0 +C C80 1 0.58763801 0.99498049 0.87463342 1 -0.296005 0 -0.051382 0.049821 0 3.950496 0 +C C81 1 0.91236431 0.50501684 0.37463568 1 -0.296006 0 -0.051366 0.04987 0 3.950438 0 +C C82 1 0.41236148 0.00502006 0.12536856 1 -0.296193 0 -0.051401 0.04989 0 3.950486 0 +C C83 1 0.08762987 0.49498144 0.62535986 1 -0.297746 0 -0.051341 0.049811 0 3.950675 0 +C C84 1 0.54721220 0.05978970 0.83045356 1 -0.003771 0 -0.090863 -0.136639 0 3.972213 0 +C C85 1 0.95279081 0.44020815 0.33045327 1 -0.003771 0 -0.090887 -0.136761 0 3.972211 0 +C C86 1 0.45278469 0.94021030 0.16954901 1 -0.003458 0 -0.090888 -0.136722 0 3.972174 0 +C C87 1 0.04720858 0.55979125 0.66954286 1 -0.003775 0 -0.090903 -0.136694 0 3.972562 0 +C C88 1 0.38909351 0.06237319 0.79203856 1 -0.010463 0 -0.015672 -0.010689 0 3.959195 0 +C C89 1 0.11090602 0.43762688 0.29203742 1 -0.010353 0 -0.015611 -0.010558 0 3.959042 0 +C C90 1 0.61090475 0.93762795 0.20795991 1 -0.010732 0 -0.015634 -0.010664 0 3.959126 0 +C C91 1 0.88909859 0.56237363 0.70795988 1 -0.010421 0 -0.01571 -0.010727 0 3.95925 0 +C C92 1 0.27710968 0.99846397 0.79519231 1 0.053347 0 -0.080016 -0.112803 0 3.941724 0 +C C93 1 0.22288664 0.50153783 0.29519149 1 0.053292 0 -0.079999 -0.112696 0 3.941854 0 +C C94 1 0.72288603 0.00153719 0.20480908 1 0.05329 0 -0.079972 -0.112616 0 3.941781 0 +C C95 1 0.77711802 0.49846325 0.70480756 1 0.053211 0 -0.079932 -0.112657 0 3.941697 0 +C C96 1 0.21491633 0.40410438 0.78632824 1 1.001133 0 0.145883 0.14089 0 4.007684 0 +C C97 1 0.28507944 0.09589687 0.28633001 1 1.001105 0 0.145892 0.140785 0 4.007721 0 +C C98 1 0.78508317 0.59589617 0.21367081 1 1.001128 0 0.145876 0.140865 0 4.007587 0 +C C99 1 0.71491601 0.90410140 0.71367256 1 1.000761 0 0.145953 0.140923 0 4.007712 0 +C C100 1 0.07145511 0.29727523 0.78397285 1 1.018677 0 0.169378 0.090559 0 3.88762 0 +C C101 1 0.42854695 0.20272480 0.28397086 1 1.018615 0 0.16934 0.090467 0 3.887807 0 +C C102 1 0.92854817 0.70272471 0.21602737 1 1.018701 0 0.169359 0.090459 0 3.88787 0 +C C103 1 0.57144973 0.79727288 0.71602937 1 1.018586 0 0.169332 0.09049 0 3.887861 0 +C C104 1 0.84610089 0.33626825 0.88241348 1 0.324775 0 -0.044382 -0.083078 0 3.885323 0 +C C105 1 0.65389253 0.16373500 0.38241354 1 0.324824 0 -0.044383 -0.083005 0 3.885126 0 +C C106 1 0.15389979 0.66373113 0.11758617 1 0.325057 0 -0.044429 -0.08317 0 3.885323 0 +C C107 1 0.34610824 0.83626554 0.61758552 1 0.325119 0 -0.04439 -0.083038 0 3.885168 0 +C C108 1 0.76242645 0.25655509 0.87265811 1 -0.057708 0 -0.162963 -0.178101 0 3.943832 0 +C C109 1 0.73756945 0.24344754 0.37265723 1 -0.057533 0 -0.162949 -0.178011 0 3.943527 0 +C C110 1 0.23757305 0.74344546 0.12734154 1 -0.057931 0 -0.162952 -0.178005 0 3.943666 0 +C C111 1 0.26242877 0.75655302 0.62734124 1 -0.05753 0 -0.162966 -0.178037 0 3.943686 0 +C C112 1 0.62404227 0.24082554 0.93425627 1 -0.034895 0 -0.165093 -0.177756 0 3.919938 0 +C C113 1 0.87595883 0.25917545 0.43425670 1 -0.034756 0 -0.165133 -0.177946 0 3.919959 0 +C C114 1 0.37596101 0.75917440 0.06574396 1 -0.034187 0 -0.165127 -0.177811 0 3.919836 0 +C C115 1 0.12404322 0.74082509 0.56574235 1 -0.03475 0 -0.165117 -0.177854 0 3.919953 0 +C C116 1 0.48232603 0.30061960 0.93386335 1 0.294846 0 -0.043733 -0.083295 0 3.869902 0 +C C117 1 0.01767550 0.19938252 0.43386280 1 0.294853 0 -0.043761 -0.08322 0 3.870106 0 +C C118 1 0.51767475 0.69938094 0.06613805 1 0.294864 0 -0.043745 -0.083269 0 3.869898 0 +C C119 1 0.98232272 0.80061805 0.56613743 1 0.29412 0 -0.043738 -0.083296 0 3.870001 0 +C C120 1 0.32365245 0.27656165 0.06038005 1 0.966684 0 0.173889 0.095025 0 3.854536 0 +C C121 1 0.17635135 0.22343844 0.56037845 1 0.966665 0 0.173973 0.095157 0 3.854346 0 +C C122 1 0.67635064 0.72343597 0.93962135 1 0.9669 0 0.173905 0.095015 0 3.854443 0 +C C123 1 0.82364819 0.77656270 0.43962178 1 0.966686 0 0.173957 0.095128 0 3.854397 0 +C C124 1 0.11102312 0.21300555 0.01140453 1 0.964987 0 0.14357 0.12918 0 4.021374 0 +C C125 1 0.38897935 0.28699617 0.51140615 1 0.964877 0 0.143555 0.129174 0 4.021402 0 +C C126 1 0.88897765 0.78699499 0.98859570 1 0.96497 0 0.14347 0.12901 0 4.021471 0 +C C127 1 0.61102137 0.71300379 0.48859407 1 0.964929 0 0.143538 0.129133 0 4.021392 0 +I I128 1 0.82960851 0.99513767 0.93025761 1 0.078063 0 0.08543 -0.013711 0 1.646939 0 +I I129 1 0.67039531 0.50485977 0.43025910 1 0.078077 0 0.085406 -0.013742 0 1.646982 0 +I I130 1 0.17039350 0.00486228 0.06974437 1 0.078379 0 0.085421 -0.013755 0 1.646989 0 +I I131 1 0.32959768 0.49513968 0.56974230 1 0.078317 0 0.085399 -0.013719 0 1.647013 0 +N N132 1 0.21150426 0.33180247 0.75357700 1 -1.263909 0 -0.355206 -0.333878 0 3.578775 0 +N N133 1 0.28849640 0.16819750 0.25357717 1 -1.263916 0 -0.355195 -0.333798 0 3.578735 0 +N N134 1 0.78849779 0.66819806 0.24642264 1 -1.263939 0 -0.355251 -0.333904 0 3.578783 0 +N N135 1 0.71149900 0.83180019 0.74642481 1 -1.263958 0 -0.355223 -0.333838 0 3.578814 0 +N N136 1 0.08587687 0.41574428 0.83496043 1 -0.674103 0 -0.232075 -0.274495 0 3.075742 0 +N N137 1 0.41411920 0.08425823 0.33496168 1 -0.674052 0 -0.23211 -0.274547 0 3.075886 0 +N N138 1 0.91412376 0.58425452 0.16503922 1 -0.674139 0 -0.232038 -0.274441 0 3.075582 0 +N N139 1 0.58587636 0.91574119 0.66504089 1 -0.673594 0 -0.232108 -0.274585 0 3.075723 0 +N N140 1 0.99602996 0.34727409 0.83236655 1 -0.83051 0 -0.130994 0.169838 0 3.738293 0 +N N141 1 0.50396686 0.15272613 0.33236648 1 -0.830671 0 -0.130979 0.169889 0 3.738415 0 +N N142 1 0.00397072 0.65272530 0.16763309 1 -0.830486 0 -0.130993 0.169902 0 3.738329 0 +N N143 1 0.49602987 0.84727213 0.66763433 1 -0.83099 0 -0.13097 0.169916 0 3.738279 0 +N N144 1 0.33864197 0.27416665 0.98220738 1 -0.816967 0 -0.128723 0.173679 0 3.731391 0 +N N145 1 0.16135979 0.22583615 0.48220582 1 -0.817042 0 -0.128739 0.173699 0 3.731353 0 +N N146 1 0.66135876 0.72583331 0.01779519 1 -0.817174 0 -0.128743 0.173692 0 3.731317 0 +N N147 1 0.83863976 0.77416498 0.51779499 1 -0.817081 0 -0.128766 0.173704 0 3.731425 0 +N N148 1 0.20474033 0.23350528 0.94986311 1 -0.678869 0 -0.220538 -0.260409 0 3.095605 0 +N N149 1 0.29526381 0.26649685 0.44986291 1 -0.678693 0 -0.22047 -0.260355 0 3.095621 0 +N N150 1 0.79526172 0.76649525 0.05013771 1 -0.678723 0 -0.220426 -0.260312 0 3.095731 0 +N N151 1 0.70473825 0.73350368 0.55013673 1 -0.678684 0 -0.220468 -0.260366 0 3.095699 0 +N N152 1 0.17953855 0.23830028 0.08070970 1 -1.225638 0 -0.350491 -0.316519 0 3.602356 0 +N N153 1 0.32046409 0.26170045 0.58071063 1 -1.225878 0 -0.350509 -0.316596 0 3.602357 0 +N N154 1 0.82046335 0.76169852 0.91929053 1 -1.22579 0 -0.350483 -0.316464 0 3.602382 0 +N N155 1 0.67953545 0.73830069 0.41929019 1 -1.225806 0 -0.350494 -0.316543 0 3.602393 0 +O O156 1 0.46321736 0.18720168 0.74565808 1 -1.17237 0 -0.338547 -0.555 0 2.33132 0 +O O157 1 0.03678204 0.31279887 0.24565369 1 -1.172272 0 -0.338535 -0.554953 0 2.331295 0 +O O158 1 0.53677568 0.81279835 0.25434332 1 -1.17228 0 -0.338531 -0.554952 0 2.331458 0 +O O159 1 0.96322263 0.68720222 0.75434303 1 -1.172242 0 -0.338517 -0.554961 0 2.331394 0 +O O160 1 0.19699540 0.14034789 0.71792757 1 -1.18894 0 -0.336409 -0.571653 0 2.10715 0 +O O161 1 0.30300661 0.35965431 0.21792348 1 -1.18881 0 -0.336415 -0.571686 0 2.107215 0 +O O162 1 0.80299918 0.85965502 0.28207559 1 -1.188828 0 -0.336427 -0.571721 0 2.106996 0 +O O163 1 0.69700278 0.64034211 0.78207499 1 -1.188633 0 -0.336438 -0.571725 0 2.107111 0 +O O164 1 0.07440975 0.86460500 0.79224836 1 -1.19238 0 -0.34511 -0.572302 0 2.346287 0 +O O165 1 0.42559020 0.63539446 0.29225325 1 -1.192069 0 -0.345079 -0.572245 0 2.346166 0 +O O166 1 0.92558718 0.13539558 0.20774777 1 -1.192139 0 -0.345066 -0.572265 0 2.346316 0 +O O167 1 0.57441442 0.36460605 0.70774522 1 -1.192071 0 -0.345057 -0.572189 0 2.346349 0 +O O168 1 0.22737378 0.80959378 0.88887392 1 -1.183717 0 -0.334733 -0.563958 0 2.130505 0 +O O169 1 0.27260144 0.69041190 0.38886886 1 -1.183841 0 -0.334821 -0.563975 0 2.130397 0 +O O170 1 0.77261424 0.19040745 0.11112631 1 -1.183802 0 -0.334727 -0.563952 0 2.130456 0 +O O171 1 0.72740677 0.30958568 0.61112903 1 -1.183882 0 -0.334714 -0.56389 0 2.13031 0 diff --git a/qmof_database/relaxed_structures/qmof-4587fb8.cif b/qmof_database/relaxed_structures/qmof-4587fb8.cif new file mode 100644 index 0000000000000000000000000000000000000000..a7f55643a50e2a04336f9b818d2feedd189a06fb --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-4587fb8.cif @@ -0,0 +1,223 @@ +# generated using pymatgen +data_Cd2H42C36(N2O3)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.81590996 +_cell_length_b 12.96450949 +_cell_length_c 16.15320760 +_cell_angle_alpha 75.80735534 +_cell_angle_beta 72.76833515 +_cell_angle_gamma 66.98544379 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cd2H42C36(N2O3)3 +_chemical_formula_sum 'Cd4 H84 C72 N12 O18' +_cell_volume 1969.51220867 +_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 0.43497054 0.11774258 0.24085195 1 1.288574 0 0.775501 0.879365 0 2.2316 0 +Cd Cd1 1 0.56502862 0.88225859 0.75914969 1 1.288661 0 0.775521 0.879452 0 2.231543 0 +Cd Cd2 1 0.43646953 0.21430645 0.77896688 1 1.253154 0 0.760521 0.906135 0 2.107101 0 +Cd Cd3 1 0.56353192 0.78569385 0.22103386 1 1.253206 0 0.760514 0.906131 0 2.1071 0 +H H4 1 0.57925394 0.24850818 0.60064046 1 0.600746 0 0.323337 0.396589 0 0.881059 0 +H H5 1 0.42073807 0.75149391 0.39936117 1 0.600788 0 0.323338 0.396621 0 0.881067 0 +H H6 1 0.64881637 0.11921083 0.63741929 1 0.666796 0 0.287955 0.396146 0 0.947169 0 +H H7 1 0.35117924 0.88078954 0.36258196 1 0.666797 0 0.287995 0.396184 0 0.947106 0 +H H8 1 0.78661188 0.54371105 0.44961426 1 0.09454 0 0.105992 0.106728 0 0.98996 0 +H H9 1 0.21337057 0.45629794 0.55038050 1 0.094403 0 0.10603 0.106763 0 0.990027 0 +H H10 1 0.22144630 0.48709011 0.39148730 1 0.049539 0 0.109482 0.111924 0 0.980916 0 +H H11 1 0.77854102 0.51290447 0.60851175 1 0.049199 0 0.109443 0.111824 0 0.981044 0 +H H12 1 0.90697327 0.57615647 0.29944950 1 0.13434 0 0.122512 0.125968 0 0.9786 0 +H H13 1 0.09302193 0.42384734 0.70054313 1 0.134437 0 0.122496 0.12594 0 0.978855 0 +H H14 1 0.07531467 0.58063720 0.27430251 1 0.045357 0 0.122014 0.108865 0 0.969861 0 +H H15 1 0.92468907 0.41936225 0.72569670 1 0.045552 0 0.122027 0.1089 0 0.969873 0 +H H16 1 0.28765363 0.39507300 0.23924737 1 0.17349 0 0.149267 0.128188 0 0.982327 0 +H H17 1 0.71234233 0.60492653 0.76075336 1 0.173453 0 0.149241 0.128144 0 0.982325 0 +H H18 1 0.89112072 0.36821173 0.31026657 1 0.133579 0 0.14769 0.117589 0 0.965967 0 +H H19 1 0.10888640 0.63178173 0.68973931 1 0.133532 0 0.147665 0.117533 0 0.965951 0 +H H20 1 0.07578845 0.10789673 0.85757244 1 0.072516 0 0.105112 0.104446 0 1.023564 0 +H H21 1 0.92422306 0.89210264 0.14242649 1 0.072645 0 0.105019 0.104325 0 1.023369 0 +H H22 1 0.13059193 0.94237460 0.11674038 1 0.068264 0 0.102759 0.098598 0 1.027921 0 +H H23 1 0.86941993 0.05762390 0.88325988 1 0.068234 0 0.102673 0.098518 0 1.028067 0 +H H24 1 0.31918979 0.01773909 0.90673744 1 0.103733 0 0.119027 0.122397 0 1.024288 0 +H H25 1 0.68081949 0.98225861 0.09326100 1 0.10388 0 0.118992 0.122392 0 1.024253 0 +H H26 1 0.22174537 0.15215025 0.94218088 1 0.137611 0 0.12162 0.120225 0 0.996772 0 +H H27 1 0.77826425 0.84784662 0.05781642 1 0.137566 0 0.12161 0.120245 0 0.996829 0 +H H28 1 0.26292356 0.18892281 0.07593241 1 0.192465 0 0.152083 0.132737 0 0.99216 0 +H H29 1 0.73708572 0.81107490 0.92406542 1 0.192475 0 0.152061 0.132717 0 0.992223 0 +H H30 1 0.41325916 0.84745499 0.03465246 1 0.259107 0 0.149987 0.144073 0 1.005046 0 +H H31 1 0.58674784 0.15254359 0.96534565 1 0.259451 0 0.149971 0.14404 0 1.005012 0 +H H32 1 0.30578929 0.18043513 0.54242784 1 0.046244 0 0.089692 0.0947 0 1.004667 0 +H H33 1 0.69420861 0.81956438 0.45757189 1 0.046218 0 0.089685 0.094707 0 1.004674 0 +H H34 1 0.40911139 0.03653905 0.56747709 1 0.016046 0 0.091506 0.099351 0 1.005494 0 +H H35 1 0.59088782 0.96345961 0.43252131 1 0.016167 0 0.091514 0.099379 0 1.005491 0 +H H36 1 0.08991707 0.22948186 0.48953594 1 0.038181 0 0.086282 0.086348 0 0.999041 0 +H H37 1 0.91008112 0.77051931 0.51046588 1 0.038275 0 0.086288 0.086362 0 0.999055 0 +H H38 1 0.04109773 0.12076859 0.47432830 1 0.024921 0 0.088456 0.088128 0 1.013092 0 +H H39 1 0.95889560 0.87923262 0.52567634 1 0.024898 0 0.088469 0.088124 0 1.013053 0 +H H40 1 0.18741690 0.91414533 0.50966165 1 0.020127 0 0.088867 0.085651 0 1.017946 0 +H H41 1 0.81257511 0.08585676 0.49034060 1 0.019784 0 0.088847 0.085631 0 1.017995 0 +H H42 1 0.33987966 0.87888810 0.54757011 1 0.030259 0 0.088721 0.091461 0 0.982943 0 +H H43 1 0.66011144 0.12111147 0.45243218 1 0.030108 0 0.088703 0.091395 0 0.982938 0 +H H44 1 0.89741121 0.19858276 0.61309584 1 0.039601 0 0.086826 0.057336 0 0.978193 0 +H H45 1 0.10258955 0.80141920 0.38690904 1 0.039605 0 0.086838 0.05742 0 0.978236 0 +H H46 1 0.14847169 0.85006807 0.67207319 1 0.003401 0 0.088746 0.054266 0 0.977354 0 +H H47 1 0.85152130 0.14993400 0.32792887 1 0.003415 0 0.088727 0.054293 0 0.977275 0 +H H48 1 0.00794468 0.17557501 0.73458626 1 0.0044 0 0.083683 0.078501 0 1.003047 0 +H H49 1 0.99206134 0.82442355 0.26541576 1 0.004676 0 0.08368 0.078454 0 1.003102 0 +H H50 1 0.07216024 0.26023517 0.64058471 1 0.047281 0 0.084723 0.081858 0 1.043997 0 +H H51 1 0.92784258 0.73976172 0.35941950 1 0.047316 0 0.084748 0.081839 0 1.044064 0 +H H52 1 0.16080983 0.96489722 0.76989265 1 0.038983 0 0.084706 0.082941 0 1.027059 0 +H H53 1 0.83918939 0.03510142 0.23010946 1 0.039006 0 0.084711 0.082952 0 1.027031 0 +H H54 1 0.32305479 0.91042575 0.69927772 1 0.077348 0 0.088904 0.096748 0 1.023229 0 +H H55 1 0.67694546 0.08957037 0.30072157 1 0.077355 0 0.088893 0.096732 0 1.023264 0 +H H56 1 0.94000405 0.01557985 0.71617669 1 0.002936 0 0.083902 0.083819 0 0.989599 0 +H H57 1 0.05999088 0.98442219 0.28382748 1 0.002574 0 0.083904 0.083845 0 0.989527 0 +H H58 1 0.95096737 0.99326030 0.61081133 1 0.024087 0 0.085222 0.084939 0 1.025835 0 +H H59 1 0.04902619 0.00674515 0.38918997 1 0.024011 0 0.085182 0.084887 0 1.025861 0 +H H60 1 0.38852524 0.58190074 0.80583652 1 0.04986 0 0.089907 0.101002 0 1.005923 0 +H H61 1 0.61147615 0.41810211 0.19416188 1 0.0499 0 0.089891 0.100995 0 1.005922 0 +H H62 1 0.48295199 0.51595577 0.88802128 1 0.015164 0 0.085115 0.084609 0 1.011215 0 +H H63 1 0.51704780 0.48404625 0.11197822 1 0.015153 0 0.085121 0.084613 0 1.011245 0 +H H64 1 0.14797306 0.58046353 0.83004500 1 0.001483 0 0.08381 0.073372 0 1.035726 0 +H H65 1 0.85202513 0.41953766 0.16995497 1 0.001326 0 0.083819 0.073363 0 1.035728 0 +H H66 1 0.07024916 0.51478759 0.93069800 1 0.010305 0 0.086901 0.083405 0 1.03376 0 +H H67 1 0.92975228 0.48521273 0.06930087 1 0.010274 0 0.086929 0.083428 0 1.033719 0 +H H68 1 0.37033887 0.41810215 0.03575045 1 0.051616 0 0.086895 0.088701 0 1.008797 0 +H H69 1 0.62966092 0.58189989 0.96424719 1 0.051642 0 0.086901 0.088711 0 1.008772 0 +H H70 1 0.20099395 0.42047912 0.05063951 1 0.011391 0 0.086153 0.087943 0 1.009703 0 +H H71 1 0.79900881 0.57952035 0.94935802 1 0.011365 0 0.086164 0.087963 0 1.009733 0 +H H72 1 0.97860607 0.72464948 0.92321375 1 0.010146 0 0.086156 0.050543 0 0.987319 0 +H H73 1 0.02139183 0.27535003 0.07678660 1 0.01016 0 0.086143 0.050523 0 0.987268 0 +H H74 1 0.20374245 0.56553316 0.12794659 1 -0.012508 0 0.080659 0.036241 0 1.00299 0 +H H75 1 0.79625871 0.43446547 0.87205328 1 -0.012507 0 0.080667 0.036257 0 1.003 0 +H H76 1 0.18620429 0.76246065 0.82295908 1 0.033978 0 0.091847 0.095592 0 0.99584 0 +H H77 1 0.81379293 0.23754054 0.17704169 1 0.033974 0 0.091844 0.095636 0 0.99579 0 +H H78 1 0.13554061 0.82651806 0.91864697 1 0.037461 0 0.084276 0.082688 0 1.043017 0 +H H79 1 0.86445695 0.17348229 0.08135391 1 0.037484 0 0.084275 0.082709 0 1.043022 0 +H H80 1 0.26418973 0.73372898 0.04010887 1 0.032488 0 0.08409 0.08192 0 1.021707 0 +H H81 1 0.73581011 0.26627052 0.95989048 1 0.032441 0 0.084084 0.08192 0 1.021703 0 +H H82 1 0.40899724 0.60768309 0.02900720 1 0.019892 0 0.084538 0.080814 0 1.032803 0 +H H83 1 0.59100060 0.39231895 0.97099205 1 0.019896 0 0.084507 0.080805 0 1.032808 0 +H H84 1 0.99602513 0.60625174 0.06980157 1 0.004099 0 0.082851 0.081213 0 1.027569 0 +H H85 1 0.00397695 0.39374941 0.93019826 1 0.004064 0 0.082885 0.081289 0 1.027516 0 +H H86 1 0.02690589 0.73219777 0.06428303 1 0.035349 0 0.081024 0.075488 0 1.040744 0 +H H87 1 0.97309425 0.26780339 0.93571780 1 0.035373 0 0.081036 0.07552 0 1.040741 0 +C C88 1 0.00440444 0.51684587 0.40988192 1 0.047898 0 -0.010809 0.081018 0 3.995721 0 +C C89 1 0.99558682 0.48316047 0.59011594 1 0.054667 0 -0.010885 0.08105 0 3.995953 0 +C C90 1 0.88050330 0.52379479 0.47179144 1 -0.146203 0 -0.08361 -0.122714 0 3.987154 0 +C C91 1 0.11948545 0.47620821 0.52820633 1 -0.145917 0 -0.083602 -0.122761 0 3.987159 0 +C C92 1 0.12389194 0.49306526 0.43889891 1 -0.024307 0 -0.083247 -0.119736 0 3.97136 0 +C C93 1 0.87610047 0.50693347 0.56110144 1 -0.030734 0 -0.083128 -0.119585 0 3.971575 0 +C C94 1 0.00981643 0.53104124 0.31329624 1 0.311349 0 -0.042662 -0.124732 0 3.898617 0 +C C95 1 0.99018015 0.46895918 0.68669800 1 0.31106 0 -0.042658 -0.124773 0 3.899013 0 +C C96 1 0.20340603 0.36438856 0.24939834 1 0.988543 0 0.160167 0.084522 0 3.909203 0 +C C97 1 0.79659153 0.63561179 0.75060253 1 0.988592 0 0.160177 0.084586 0 3.909031 0 +C C98 1 0.00149545 0.34821055 0.28629681 1 0.97219 0 0.153534 0.067228 0 3.948213 0 +C C99 1 0.99850805 0.65178467 0.71370511 1 0.972183 0 0.153627 0.067408 0 3.948079 0 +C C100 1 0.11859046 0.02861562 0.98453950 1 -0.061958 0 -0.005103 0.102284 0 3.964364 0 +C C101 1 0.88142111 0.97138121 0.01545928 1 -0.061812 0 -0.005066 0.102332 0 3.964403 0 +C C102 1 0.04248114 0.06043981 0.92036489 1 -0.040995 0 -0.08687 -0.127184 0 3.990676 0 +C C103 1 0.95753042 0.93955704 0.07963203 1 -0.041181 0 -0.086854 -0.127105 0 3.990543 0 +C C104 1 0.07468991 0.96786761 0.06473639 1 -0.032293 0 -0.091093 -0.139723 0 4.003684 0 +C C105 1 0.92532263 0.03212920 0.93526282 1 -0.032346 0 -0.091114 -0.139741 0 4.00389 0 +C C106 1 0.24591210 0.06030765 0.96175944 1 0.29862 0 -0.04626 -0.127274 0 3.871525 0 +C C107 1 0.75409689 0.93968838 0.03823814 1 0.298761 0 -0.046115 -0.127269 0 3.871617 0 +C C108 1 0.31064746 0.09744627 0.08634946 1 1.018199 0 0.172909 0.099062 0 3.864786 0 +C C109 1 0.68936354 0.90254720 0.91365008 1 1.018007 0 0.173002 0.099278 0 3.864503 0 +C C110 1 0.38961083 0.92097329 0.06544806 1 0.938161 0 0.169931 0.094394 0 3.857095 0 +C C111 1 0.61040434 0.07902183 0.93454910 1 0.938388 0 0.170008 0.094511 0 3.85714 0 +C C112 1 0.23757458 0.05951250 0.51294746 1 0.018823 0 -0.016233 0.04464 0 3.782414 0 +C C113 1 0.76242178 0.94048365 0.48705260 1 0.018625 0 -0.016265 0.044608 0 3.782488 0 +C C114 1 0.30258032 0.09483386 0.56931315 1 -0.013412 0 -0.158275 -0.223811 0 3.824804 0 +C C115 1 0.69741729 0.90516397 0.43068695 1 -0.013277 0 -0.158269 -0.223849 0 3.824881 0 +C C116 1 0.08770072 0.14323267 0.51625564 1 -0.051565 0 -0.159452 -0.216093 0 3.849188 0 +C C117 1 0.91229684 0.85676767 0.48374647 1 -0.051633 0 -0.159476 -0.216053 0 3.84918 0 +C C118 1 0.23372182 0.93915848 0.55024545 1 -0.041824 0 -0.165961 -0.229921 0 3.887193 0 +C C119 1 0.76627191 0.06083937 0.44975666 1 -0.0414 0 -0.165888 -0.229777 0 3.887194 0 +C C120 1 0.21830211 0.09170031 0.66560163 1 0.040715 0 -0.016895 0.041284 0 3.786874 0 +C C121 1 0.78169608 0.90830087 0.33439958 1 0.040805 0 -0.016902 0.041262 0 3.786845 0 +C C122 1 0.00357594 0.13907486 0.61133876 1 -0.003566 0 -0.092609 0.040418 0 3.857106 0 +C C123 1 0.99642613 0.86092627 0.38866292 1 -0.003504 0 -0.092627 0.040145 0 3.857368 0 +C C124 1 0.14985587 0.93648609 0.64546435 1 0.041514 0 -0.090481 0.047294 0 3.843441 0 +C C125 1 0.85013877 0.06351430 0.35453585 1 0.041459 0 -0.090487 0.047231 0 3.843363 0 +C C126 1 0.06962105 0.17439179 0.66663890 1 -0.062183 0 -0.165521 -0.221016 0 3.882772 0 +C C127 1 0.93037886 0.82560515 0.33336402 1 -0.062576 0 -0.165518 -0.220872 0 3.882599 0 +C C128 1 0.21741378 0.97029230 0.70102164 1 -0.086287 0 -0.168143 -0.229241 0 3.860919 0 +C C129 1 0.78258446 0.02970635 0.29897942 1 -0.086308 0 -0.168135 -0.229225 0 3.860901 0 +C C130 1 0.00154775 0.01865866 0.64829521 1 -0.008509 0 -0.166816 -0.210031 0 3.88759 0 +C C131 1 0.99844684 0.98134423 0.35170824 1 -0.008055 0 -0.166745 -0.209924 0 3.887481 0 +C C132 1 0.31615229 0.06856650 0.41749018 1 1.557196 0 0.204546 0.56669 0 4.129596 0 +C C133 1 0.68384303 0.93143218 0.58251145 1 1.556958 0 0.204655 0.566945 0 4.129445 0 +C C134 1 0.28920385 0.13079576 0.71433066 1 1.48201 0 0.208107 0.574444 0 4.095019 0 +C C135 1 0.71079885 0.86920624 0.28566826 1 1.482012 0 0.2081 0.574484 0 4.09508 0 +C C136 1 0.28385979 0.49401362 0.92015916 1 0.003699 0 -0.016597 0.048197 0 3.771746 0 +C C137 1 0.71613971 0.50598673 0.07983885 1 0.003597 0 -0.016657 0.048128 0 3.771729 0 +C C138 1 0.37856195 0.56460917 0.87696800 1 -0.002617 0 -0.165139 -0.228154 0 3.86666 0 +C C139 1 0.62143720 0.43539202 0.12303054 1 -0.002633 0 -0.165115 -0.228133 0 3.866634 0 +C C140 1 0.13929564 0.56416767 0.90122273 1 -0.022011 0 -0.162702 -0.219807 0 3.863923 0 +C C141 1 0.86070386 0.43583267 0.09877652 1 -0.021835 0 -0.162689 -0.219741 0 3.863815 0 +C C142 1 0.26954212 0.47025794 0.02016021 1 -0.040618 0 -0.166155 -0.225008 0 3.877075 0 +C C143 1 0.73045899 0.52974324 0.97983795 1 -0.040383 0 -0.166166 -0.225026 0 3.877144 0 +C C144 1 0.32140097 0.67694184 0.91406012 1 0.010625 0 -0.018664 0.043189 0 3.785669 0 +C C145 1 0.67859813 0.32306189 0.08593732 1 0.010385 0 -0.018676 0.04322 0 3.785905 0 +C C146 1 0.08075125 0.67624270 0.93808350 1 0.05231 0 -0.089538 0.054025 0 3.844005 0 +C C147 1 0.91924825 0.32375764 0.06191637 1 0.052302 0 -0.089585 0.054013 0 3.843973 0 +C C148 1 0.21169523 0.58307572 0.05657147 1 0.029122 0 -0.095088 0.045864 0 3.857246 0 +C C149 1 0.78830393 0.41692546 0.94342892 1 0.028968 0 -0.095081 0.045872 0 3.857316 0 +C C150 1 0.17687010 0.74478331 0.89433143 1 -0.040881 0 -0.159871 -0.216061 0 3.836776 0 +C C151 1 0.82312711 0.25521789 0.10566872 1 -0.040882 0 -0.159869 -0.21616 0 3.836794 0 +C C152 1 0.30672093 0.65304236 0.01391893 1 -0.045097 0 -0.168414 -0.225146 0 3.890398 0 +C C153 1 0.69327858 0.34695799 0.98607971 1 -0.04483 0 -0.168361 -0.225113 0 3.890388 0 +C C154 1 0.06850438 0.65201458 0.03758746 1 -0.064817 0 -0.16934 -0.214813 0 3.883528 0 +C C155 1 0.93149610 0.34798574 0.96241284 1 -0.064804 0 -0.169387 -0.21496 0 3.883614 0 +C C156 1 0.33504207 0.38555155 0.87963961 1 1.537384 0 0.195475 0.566527 0 4.13413 0 +C C157 1 0.66495869 0.61445048 0.12035659 1 1.537309 0 0.195446 0.566483 0 4.134047 0 +C C158 1 0.41210390 0.74929692 0.86878362 1 1.543318 0 0.196778 0.562631 0 4.149305 0 +C C159 1 0.58789943 0.25070592 0.13121315 1 1.543235 0 0.196695 0.562432 0 4.14936 0 +N N160 1 0.21758305 0.26439794 0.23396536 1 -0.753145 0 -0.240026 -0.208795 0 3.436007 0 +N N161 1 0.78241646 0.73560237 0.76603761 1 -0.753173 0 -0.24 -0.208781 0 3.435825 0 +N N162 1 0.08925116 0.25340220 0.25734506 1 -0.684777 0 -0.224331 -0.191197 0 3.176659 0 +N N163 1 0.91075103 0.74659385 0.74265944 1 -0.684691 0 -0.224376 -0.191251 0 3.176592 0 +N N164 1 0.06808892 0.42101692 0.28170830 1 -1.249211 0 -0.233007 0.017444 0 3.751059 0 +N N165 1 0.93190869 0.57898090 0.71829305 1 -1.249197 0 -0.233022 0.017324 0 3.750962 0 +N N166 1 0.37948632 0.03678013 0.14721980 1 -0.733845 0 -0.229513 -0.171676 0 3.42211 0 +N N167 1 0.62051844 0.96321678 0.85277907 1 -0.733786 0 -0.229597 -0.171852 0 3.421865 0 +N N168 1 0.42891190 0.92557166 0.13425126 1 -0.75647 0 -0.243059 -0.198589 0 3.459752 0 +N N169 1 0.57109160 0.07442355 0.86575066 1 -0.756757 0 -0.243017 -0.198555 0 3.459842 0 +N N170 1 0.31474555 0.02789017 0.03390865 1 -1.264342 0 -0.228092 0.032734 0 3.754586 0 +N N171 1 0.68526150 0.97210588 0.96609056 1 -1.264532 0 -0.228207 0.032567 0 3.754858 0 +O O172 1 0.31179540 0.00916350 0.36606429 1 -1.201659 0 -0.332198 -0.582615 0 2.265256 0 +O O173 1 0.68819599 0.99083776 0.63393700 1 -1.20168 0 -0.332245 -0.582751 0 2.265353 0 +O O174 1 0.37859988 0.13965183 0.38937578 1 -1.168712 0 -0.329566 -0.54089 0 2.19044 0 +O O175 1 0.62139803 0.86034766 0.61062643 1 -1.168598 0 -0.329662 -0.541067 0 2.190398 0 +O O176 1 0.26141123 0.23673389 0.71130084 1 -1.144298 0 -0.333057 -0.56144 0 2.186397 0 +O O177 1 0.73859307 0.76326897 0.28869326 1 -1.144229 0 -0.333048 -0.561474 0 2.1865 0 +O O178 1 0.38072117 0.05864427 0.75524969 1 -1.186641 0 -0.332216 -0.574463 0 2.361773 0 +O O179 1 0.61928696 0.94136104 0.24474814 1 -1.186714 0 -0.33222 -0.574441 0 2.361695 0 +O O180 1 0.40077405 0.38908793 0.79862783 1 -1.15698 0 -0.352948 -0.563724 0 2.1757 0 +O O181 1 0.59922212 0.61091585 0.20136709 1 -1.156833 0 -0.352956 -0.563711 0 2.17555 0 +O O182 1 0.30783235 0.29833396 0.92346560 1 -1.193087 0 -0.338167 -0.585769 0 2.161275 0 +O O183 1 0.69217070 0.70166719 0.07653218 1 -1.193185 0 -0.338107 -0.58572 0 2.161381 0 +O O184 1 0.41950078 0.81833899 0.90944365 1 -1.19913 0 -0.338199 -0.583945 0 2.194613 0 +O O185 1 0.58050953 0.18165614 0.09056004 1 -1.199075 0 -0.33813 -0.583793 0 2.194773 0 +O O186 1 0.47406461 0.74069427 0.78837813 1 -1.167616 0 -0.338446 -0.556989 0 2.212408 0 +O O187 1 0.52592997 0.25930867 0.21161912 1 -1.167585 0 -0.338423 -0.556912 0 2.212191 0 +O O188 1 0.61282859 0.19994410 0.65134837 1 -1.231179 0 -0.576395 -0.742895 0 2.014846 0 +O O189 1 0.38717057 0.80005708 0.34865141 1 -1.231182 0 -0.57643 -0.742977 0 2.014844 0 diff --git a/qmof_database/relaxed_structures/qmof-45eb13a.cif b/qmof_database/relaxed_structures/qmof-45eb13a.cif new file mode 100644 index 0000000000000000000000000000000000000000..84bcc6e9d91ee3dad3c82dc6999a8a581ba84598 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-45eb13a.cif @@ -0,0 +1,225 @@ +# generated using pymatgen +data_MnH17C19SN3O7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.51462246 +_cell_length_b 11.59682805 +_cell_length_c 27.27517520 +_cell_angle_alpha 101.02787910 +_cell_angle_beta 89.99981052 +_cell_angle_gamma 90.00041028 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural MnH17C19SN3O7 +_chemical_formula_sum 'Mn4 H68 C76 S4 N12 O28' +_cell_volume 2643.48961938 +_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 0.36628813 0.74490315 0.80281907 1 1.508728 4.551294 0.596534 0.917118 4.680412 2.360039 4.479 +Mn Mn1 1 0.86629564 0.75509788 0.69717898 1 1.50877 4.55124 0.596403 0.917041 4.680376 2.360208 4.479 +Mn Mn2 1 0.63371357 0.25509619 0.19718175 1 1.508822 4.551245 0.596483 0.917054 4.68039 2.360203 4.479 +Mn Mn3 1 0.13370959 0.24490501 0.30281920 1 1.508695 4.551238 0.596433 0.917064 4.680361 2.36019 4.479 +H H4 1 0.11059131 0.75635746 0.85494303 1 0.658875 0.000985 0.283287 0.362115 0.001167 0.998039 0.002 +H H5 1 0.61059691 0.74364577 0.64505987 1 0.659624 0.000984 0.283359 0.362155 0.001166 0.99797 0.002 +H H6 1 0.88941039 0.24364367 0.14505610 1 0.659333 0.000986 0.283272 0.362118 0.001167 0.998023 0.002 +H H7 1 0.38940949 0.25636139 0.35494930 1 0.659209 0.000988 0.283267 0.362095 0.001168 0.998012 0.002 +H H8 1 0.03371801 0.76754190 0.80184389 1 0.647071 0.002167 0.293724 0.382087 0.000905 0.963709 0.003 +H H9 1 0.53372529 0.73246277 0.69815408 1 0.647105 0.002166 0.293779 0.382108 0.000903 0.963678 0.003 +H H10 1 0.96628722 0.23246010 0.19815605 1 0.647073 0.002168 0.293705 0.382056 0.000906 0.963757 0.003 +H H11 1 0.46629756 0.26754453 0.30184300 1 0.646938 0.002172 0.293701 0.38209 0.000908 0.963675 0.003 +H H12 1 0.96202820 0.89299234 0.90137095 1 0.522681 8.9e-05 0.305094 0.293581 7.8e-05 0.995536 0.0 +H H13 1 0.46202736 0.60700566 0.59862675 1 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+N N158 1 0.63392166 0.06335510 0.20130979 1 -1.260417 0.049895 -0.315495 -0.253621 0.033604 3.494775 0.015 +N N159 1 0.13391373 0.43664878 0.29868771 1 -1.260542 0.049903 -0.315471 -0.253498 0.033606 3.49495 0.015 +N N160 1 0.38156324 0.55145391 0.80506656 1 -1.24365 0.050562 -0.312237 -0.235682 0.034123 3.468839 0.019 +N N161 1 0.88156327 0.94855066 0.69493654 1 -1.243672 0.050569 -0.31226 -0.235709 0.034123 3.468748 0.019 +N N162 1 0.61843846 0.44854631 0.19493543 1 -1.243859 0.050582 -0.312276 -0.235741 0.034125 3.468651 0.019 +N N163 1 0.11844078 0.05145041 0.30506699 1 -1.243597 0.050559 -0.312226 -0.235629 0.034123 3.468829 0.019 +O O164 1 0.61414061 0.73893289 0.78989834 1 -1.215357 0.063678 -0.305986 -0.551674 0.044471 2.342246 0.028 +O O165 1 0.11413424 0.76109148 0.71010265 1 -1.21468 0.063702 -0.306062 -0.551961 0.044491 2.340887 0.028 +O O166 1 0.38585874 0.26107439 0.21010057 1 -1.215377 0.063681 -0.305924 -0.551569 0.044471 2.34208 0.028 +O O167 1 0.88586042 0.23891753 0.28989897 1 -1.215136 0.063683 -0.305876 -0.551552 0.04447 2.341699 0.028 +O O168 1 0.85634316 0.80569339 0.77949213 1 -1.211481 0.066653 -0.297508 -0.549033 0.047631 2.360559 0.034 +O O169 1 0.35633250 0.69430937 0.72050387 1 -1.211591 0.066657 -0.297381 -0.548707 0.047626 2.361275 0.034 +O O170 1 0.14366089 0.19430685 0.22050693 1 -1.211429 0.066663 -0.297557 -0.549027 0.047634 2.360709 0.034 +O O171 1 0.64366803 0.30569089 0.27949372 1 -1.2115 0.066668 -0.29744 -0.548755 0.047631 2.360851 0.034 +O O172 1 0.77129383 0.08619079 0.84442471 1 -1.31428 0.000307 -0.316585 -0.540217 9e-06 2.187467 0.0 +O O173 1 0.27128718 0.41381094 0.65557630 1 -1.314339 0.000307 -0.316544 -0.540112 9e-06 2.187376 0.0 +O O174 1 0.22871257 0.91380328 0.15557567 1 -1.314182 0.000307 -0.316536 -0.540168 9e-06 2.187242 0.0 +O O175 1 0.72871687 0.58619284 0.34442159 1 -1.314116 0.000307 -0.316533 -0.540197 9e-06 2.186961 0.0 +O O176 1 0.99488429 0.11274213 0.90601385 1 -1.324241 0.000138 -0.325252 -0.552302 1.8e-05 2.167807 0.0 +O O177 1 0.49488155 0.38725719 0.59398635 1 -1.324155 0.000138 -0.325255 -0.552276 1.8e-05 2.167688 0.0 +O O178 1 0.00511741 0.88725282 0.09398660 1 -1.323937 0.000138 -0.325198 -0.55227 1.8e-05 2.167897 0.0 +O O179 1 0.50512250 0.61274570 0.40601183 1 -1.324252 0.000138 -0.32518 -0.55223 1.8e-05 2.168202 0.0 +O O180 1 0.86484683 0.19390025 0.08581756 1 -1.167064 0.005212 -0.326297 -0.565421 0.003101 2.196286 0.004 +O O181 1 0.36483875 0.30610035 0.41418309 1 -1.167077 0.005213 -0.326226 -0.565367 0.003102 2.196374 0.004 +O O182 1 0.13515252 0.80609999 0.91418223 1 -1.167043 0.005212 -0.326316 -0.565457 0.003101 2.196148 0.004 +O O183 1 0.63515825 0.69389991 0.58581524 1 -1.167131 0.005212 -0.326287 -0.565464 0.0031 2.196349 0.004 +O O184 1 0.61465245 0.20798105 0.11433402 1 -1.20713 0.053779 -0.311698 -0.570282 0.03951 2.307938 0.025 +O O185 1 0.11464218 0.29202183 0.38566635 1 -1.207136 0.053779 -0.311676 -0.570279 0.039509 2.30772 0.025 +O O186 1 0.38534925 0.79201919 0.88566613 1 -1.207196 0.053787 -0.311659 -0.570265 0.039513 2.30802 0.025 +O O187 1 0.88535482 0.70797930 0.61433242 1 -1.207114 0.05379 -0.311684 -0.570338 0.039512 2.307734 0.025 +O O188 1 0.11902980 0.72875478 0.81760726 1 -1.327125 0.065359 -0.58471 -0.780787 0.047514 2.193045 0.03 +O O189 1 0.61902705 0.77123541 0.68238612 1 -1.327925 0.06535 -0.584795 -0.780791 0.0475 2.193252 0.03 +O O190 1 0.88096838 0.27124809 0.18239275 1 -1.327578 0.065361 -0.584691 -0.780782 0.047515 2.193076 0.03 +O O191 1 0.38094999 0.22874384 0.31760386 1 -1.327299 0.065367 -0.584677 -0.780839 0.047523 2.193006 0.03 diff --git a/qmof_database/relaxed_structures/qmof-4607b04.cif b/qmof_database/relaxed_structures/qmof-4607b04.cif new file mode 100644 index 0000000000000000000000000000000000000000..66bbe94406f3f572317e041e2bb555268b220c16 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-4607b04.cif @@ -0,0 +1,189 @@ +# generated using pymatgen +data_ZnH14C16(NO)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.57840243 +_cell_length_b 10.32556868 +_cell_length_c 22.01581034 +_cell_angle_alpha 89.99984495 +_cell_angle_beta 89.99989614 +_cell_angle_gamma 103.39851603 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH14C16(NO)4 +_chemical_formula_sum 'Zn4 H56 C64 N16 O16' +_cell_volume 1897.01403108 +_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 0.36073487 0.41333043 0.60190977 1 1.249952 0 0.694515 0.767556 0 2.404962 0 +Zn Zn1 1 0.13926465 0.58666778 0.10191043 1 1.249902 0 0.694494 0.767533 0 2.40494 0 +Zn Zn2 1 0.63926465 0.58666911 0.39809058 1 1.249895 0 0.694495 0.767539 0 2.404967 0 +Zn Zn3 1 0.86073631 0.41333275 0.89809038 1 1.249949 0 0.694484 0.76749 0 2.405022 0 +H H4 1 0.18604122 0.43297550 0.97966562 1 0.206208 0 0.139343 0.119649 0 1.017361 0 +H H5 1 0.31395841 0.56702106 0.47966618 1 0.206248 0 0.13935 0.119665 0 1.017348 0 +H H6 1 0.81395865 0.56702105 0.02033428 1 0.206234 0 0.139347 0.119671 0 1.017357 0 +H H7 1 0.68604344 0.43297849 0.52033418 1 0.206249 0 0.139369 0.119706 0 1.017336 0 +H H8 1 0.46050628 0.79226127 0.05285816 1 0.136219 0 0.122049 0.12139 0 1.015871 0 +H H9 1 0.03949281 0.20773032 0.55285709 1 0.136446 0 0.122033 0.121387 0 1.015837 0 +H H10 1 0.53949510 0.20773230 0.94714265 1 0.136468 0 0.122049 0.121396 0 1.015824 0 +H H11 1 0.96050733 0.79226723 0.44714191 1 0.136444 0 0.122034 0.121378 0 1.01585 0 +H H12 1 0.59747551 0.73765788 0.94189197 1 0.16017 0 0.12646 0.14249 0 1.026409 0 +H H13 1 0.90252579 0.26234168 0.44189195 1 0.160179 0 0.12645 0.142472 0 1.026424 0 +H H14 1 0.40252518 0.26234166 0.05810793 1 0.160181 0 0.126459 0.142488 0 1.026402 0 +H H15 1 0.09747634 0.73765886 0.55810750 1 0.160208 0 0.12646 0.142483 0 1.026396 0 +H H16 1 0.36402281 0.39733279 0.89260224 1 0.083788 0 0.115806 0.095254 0 0.998026 0 +H H17 1 0.13597678 0.60266636 0.39260288 1 0.083811 0 0.115821 0.095262 0 0.998009 0 +H H18 1 0.63597644 0.60266575 0.10739721 1 0.083806 0 0.115824 0.095269 0 0.998013 0 +H H19 1 0.86402534 0.39733418 0.60739748 1 0.083821 0 0.115827 0.095257 0 0.998021 0 +H H20 1 0.54024015 0.52342404 0.87555071 1 0.134036 0 0.115714 0.114583 0 1.012939 0 +H H21 1 0.95975897 0.47657499 0.37555174 1 0.134027 0 0.115732 0.114579 0 1.012889 0 +H H22 1 0.45975965 0.47657649 0.12444919 1 0.134038 0 0.115715 0.114575 0 1.01295 0 +H H23 1 0.04024055 0.52342455 0.62444907 1 0.134027 0 0.115728 0.11457 0 1.012917 0 +H H24 1 0.20033223 0.56633513 0.85728575 1 0.139457 0 0.114232 0.107376 0 1.027806 0 +H H25 1 0.29966526 0.43366427 0.35728558 1 0.13926 0 0.114211 0.107305 0 1.027851 0 +H H26 1 0.79966613 0.43366441 0.14271415 1 0.139251 0 0.114207 0.107305 0 1.027863 0 +H H27 1 0.70033337 0.56633626 0.64271432 1 0.13923 0 0.114214 0.107345 0 1.027828 0 +H H28 1 0.38074007 0.65918292 0.82408267 1 0.067187 0 0.122933 0.108162 0 0.944752 0 +H H29 1 0.11925709 0.34081472 0.32408456 1 0.067148 0 0.122946 0.108156 0 0.944767 0 +H H30 1 0.61925890 0.34081463 0.17591632 1 0.067144 0 0.122946 0.108163 0 0.944751 0 +H H31 1 0.88074127 0.65918481 0.67591625 1 0.06717 0 0.122953 0.108179 0 0.944738 0 +H H32 1 0.42821230 0.60354654 0.71775592 1 0.151192 0 0.142132 0.11255 0 0.98689 0 +H H33 1 0.07178735 0.39644987 0.21775641 1 0.151158 0 0.142141 0.112558 0 0.986902 0 +H H34 1 0.57178612 0.39644902 0.28224444 1 0.151399 0 0.142124 0.112555 0 0.98688 0 +H H35 1 0.92821074 0.60354867 0.78224349 1 0.151442 0 0.142119 0.112547 0 0.986881 0 +H H36 1 0.13294126 0.29826256 0.82157615 1 0.167431 0 0.12233 0.130775 0 1.045578 0 +H H37 1 0.36705681 0.70173411 0.32157605 1 0.167468 0 0.122341 0.130813 0 1.045561 0 +H H38 1 0.86705977 0.70173400 0.17842375 1 0.167454 0 0.122336 0.130798 0 1.045565 0 +H H39 1 0.63294217 0.29826344 0.67842431 1 0.167462 0 0.122341 0.130819 0 1.045539 0 +H H40 1 0.15325654 0.20968811 0.70167828 1 0.112073 0 0.125495 0.131801 0 0.991175 0 +H H41 1 0.34673704 0.79031138 0.20167898 1 0.112113 0 0.125476 0.131773 0 0.991153 0 +H H42 1 0.84673894 0.79030943 0.29832117 1 0.112122 0 0.125469 0.131773 0 0.991177 0 +H H43 1 0.65325809 0.20968915 0.79832228 1 0.112161 0 0.125481 0.131804 0 0.991165 0 +H H44 1 0.72306155 0.77475510 0.55590475 1 0.092967 0 0.097039 0.093489 0 1.06416 0 +H H45 1 0.77693365 0.22524119 0.05590668 1 0.09293 0 0.097018 0.093458 0 1.064218 0 +H H46 1 0.27693392 0.22524244 0.44409334 1 0.092917 0 0.09701 0.093436 0 1.064235 0 +H H47 1 0.22306471 0.77475834 0.94409414 1 0.092932 0 0.097011 0.093455 0 1.064213 0 +H H48 1 0.86939759 0.00589701 0.53152589 1 0.089149 0 0.098489 0.095209 0 1.014686 0 +H H49 1 0.63060010 0.99409946 0.03152830 1 0.089107 0 0.098508 0.095238 0 1.014668 0 +H H50 1 0.13060022 0.99410054 0.46847220 1 0.089097 0 0.098514 0.09524 0 1.014666 0 +H H51 1 0.36940031 0.00589909 0.96847251 1 0.089041 0 0.098497 0.09523 0 1.014665 0 +H H52 1 0.73513348 0.19450973 0.54809663 1 0.074443 0 0.096114 0.087609 0 1.051408 0 +H H53 1 0.76486698 0.80548862 0.04809692 1 0.074345 0 0.096143 0.087633 0 1.051418 0 +H H54 1 0.26486693 0.80548882 0.45190372 1 0.074361 0 0.09615 0.087656 0 1.051313 0 +H H55 1 0.23513974 0.19451591 0.95190343 1 0.074396 0 0.096171 0.087694 0 1.051371 0 +H H56 1 0.31302874 0.91810753 0.61138584 1 0.113514 0 0.102801 0.108935 0 1.019179 0 +H H57 1 0.18697093 0.08189559 0.11138483 1 0.113303 0 0.10278 0.108902 0 1.019192 0 +H H58 1 0.68697071 0.08189599 0.38861497 1 0.113302 0 0.102779 0.108904 0 1.019173 0 +H H59 1 0.81303141 0.91810992 0.88861598 1 0.113327 0 0.102804 0.108946 0 1.019163 0 +C C60 1 0.27958926 0.52278673 0.98644747 1 0.956414 0 0.15087 0.105056 0 3.877684 0 +C C61 1 0.22041149 0.47720978 0.48644731 1 0.955973 0 0.150897 0.105085 0 3.877565 0 +C C62 1 0.72041177 0.47720983 0.01355288 1 0.955979 0 0.150864 0.10503 0 3.877601 0 +C C63 1 0.77959036 0.52278976 0.51355260 1 0.95598 0 0.150833 0.104952 0 3.877597 0 +C C64 1 0.42676689 0.70944412 0.02163703 1 0.390211 0 -0.002504 -0.045329 0 4.00897 0 +C C65 1 0.07323378 0.29055267 0.52163673 1 0.390065 0 -0.002505 -0.045304 0 4.009015 0 +C C66 1 0.57323352 0.29055442 0.97836333 1 0.390002 0 -0.002503 -0.045307 0 4.008953 0 +C C67 1 0.92676808 0.70944688 0.47836272 1 0.389971 0 -0.00251 -0.045339 0 4.009072 0 +C C68 1 0.49262462 0.68601082 0.96703670 1 0.287357 0 0.002179 -0.108399 0 3.88927 0 +C C69 1 0.00737654 0.31398682 0.46703689 1 0.28735 0 0.002178 -0.10843 0 3.889242 0 +C C70 1 0.50737607 0.31398872 0.03296320 1 0.287371 0 0.002167 -0.108447 0 3.889272 0 +C C71 1 0.99262415 0.68601272 0.53296256 1 0.287303 0 0.002183 -0.108409 0 3.889214 0 +C C72 1 0.41263014 0.50465217 0.88718559 1 0.281094 0 -0.048103 -0.087596 0 3.838083 0 +C C73 1 0.08736804 0.49534602 0.38718640 1 0.28108 0 -0.048136 -0.087595 0 3.837938 0 +C C74 1 0.58736911 0.49534637 0.11281431 1 0.280734 0 -0.048148 -0.087633 0 3.838092 0 +C C75 1 0.91263175 0.50465451 0.61281441 1 0.28108 0 -0.048139 -0.087568 0 3.837976 0 +C C76 1 0.31678202 0.55920392 0.83847560 1 0.280155 0 -0.045723 -0.086372 0 3.849289 0 +C C77 1 0.18321272 0.44079362 0.33847595 1 0.280379 0 -0.045676 -0.086274 0 3.849167 0 +C C78 1 0.68321346 0.44079362 0.16152431 1 0.280724 0 -0.045679 -0.086314 0 3.849259 0 +C C79 1 0.81678303 0.55920492 0.66152395 1 0.280379 0 -0.045706 -0.086397 0 3.849295 0 +C C80 1 0.35265179 0.50703504 0.72890572 1 0.976073 0 0.144153 0.090945 0 3.920941 0 +C C81 1 0.14734716 0.49296327 0.22890604 1 0.976088 0 0.144139 0.090968 0 3.921083 0 +C C82 1 0.64734835 0.49296251 0.27109418 1 0.975845 0 0.144153 0.090951 0 3.920999 0 +C C83 1 0.85265003 0.50703626 0.77109386 1 0.975811 0 0.144151 0.09094 0 3.920926 0 +C C84 1 0.19696449 0.34537625 0.78197320 1 0.279012 0 -0.001555 -0.108014 0 3.905014 0 +C C85 1 0.30303267 0.65462069 0.28197320 1 0.27904 0 -0.001495 -0.10801 0 3.904943 0 +C C86 1 0.80303538 0.65462030 0.21802716 1 0.279046 0 -0.001466 -0.107975 0 3.904908 0 +C C87 1 0.69696630 0.34537686 0.71802716 1 0.279034 0 -0.001548 -0.108077 0 3.904903 0 +C C88 1 0.20603752 0.30424535 0.72303694 1 0.432029 0 0.001131 -0.030546 0 3.98494 0 +C C89 1 0.29395681 0.69575299 0.22303689 1 0.43206 0 0.001174 -0.030442 0 3.984855 0 +C C90 1 0.79396029 0.69575220 0.27696342 1 0.432057 0 0.001147 -0.030481 0 3.98481 0 +C C91 1 0.70603922 0.30424653 0.77696392 1 0.43196 0 0.001181 -0.030487 0 3.984821 0 +C C92 1 0.41903861 0.69207505 0.59946997 1 1.548881 0 0.194565 0.554801 0 4.234869 0 +C C93 1 0.08095942 0.30792616 0.09946966 1 1.548955 0 0.194636 0.554985 0 4.23464 0 +C C94 1 0.58096084 0.30792847 0.40053039 1 1.54898 0 0.194605 0.554882 0 4.234774 0 +C C95 1 0.91904003 0.69207736 0.90052889 1 1.548792 0 0.194598 0.554915 0 4.23467 0 +C C96 1 0.50983414 0.83158763 0.58583646 1 -0.067305 0 -0.026054 -0.04692 0 3.990005 0 +C C97 1 0.99015990 0.16841342 0.08583831 1 -0.067155 0 -0.026108 -0.047069 0 3.990062 0 +C C98 1 0.49016127 0.16841389 0.41416117 1 -0.067167 0 -0.026072 -0.047041 0 3.990101 0 +C C99 1 0.00984072 0.83159010 0.91416069 1 -0.067274 0 -0.026093 -0.046962 0 3.990014 0 +C C100 1 0.66692269 0.85756037 0.56344566 1 -0.02318 0 -0.084733 -0.078886 0 3.95748 0 +C C101 1 0.83307445 0.14243885 0.06344765 1 -0.023228 0 -0.08467 -0.078764 0 3.957517 0 +C C102 1 0.33307478 0.14244015 0.43655288 1 -0.023265 0 -0.084683 -0.078758 0 3.957525 0 +C C103 1 0.16692651 0.85756168 0.93655316 1 -0.023238 0 -0.084675 -0.078798 0 3.957526 0 +C C104 1 0.74824085 0.98751391 0.54992481 1 -0.120629 0 -0.094252 -0.088709 0 4.017176 0 +C C105 1 0.75175871 0.01248542 0.04992748 1 -0.120161 0 -0.094317 -0.088833 0 4.017238 0 +C C106 1 0.25176128 0.01248663 0.45007328 1 -0.120305 0 -0.094299 -0.088772 0 4.017219 0 +C C107 1 0.24824459 0.98751513 0.95007378 1 -0.120001 0 -0.094289 -0.088755 0 4.017122 0 +C C108 1 0.67371520 0.09257529 0.55897890 1 -0.008431 0 -0.083762 -0.088975 0 3.971151 0 +C C109 1 0.82628636 0.90742298 0.05897947 1 -0.008648 0 -0.083744 -0.088894 0 3.97115 0 +C C110 1 0.32628693 0.90742525 0.44102055 1 -0.008467 0 -0.083756 -0.088999 0 3.971125 0 +C C111 1 0.17371865 0.09257956 0.94102089 1 -0.008905 0 -0.08381 -0.089125 0 3.971197 0 +C C112 1 0.51643350 0.06779076 0.58133291 1 -0.016013 0 -0.021688 -0.037122 0 3.98285 0 +C C113 1 0.98356586 0.93220835 0.08133288 1 -0.016017 0 -0.021693 -0.037215 0 3.982988 0 +C C114 1 0.48356630 0.93220978 0.41866700 1 -0.016015 0 -0.021718 -0.037131 0 3.982935 0 +C C115 1 0.01643799 0.06779419 0.91866657 1 -0.015944 0 -0.021635 -0.036932 0 3.982765 0 +C C116 1 0.43249846 0.17808796 0.59132296 1 1.515017 0 0.194739 0.559482 0 4.209568 0 +C C117 1 0.06750278 0.82191630 0.09132292 1 1.514946 0 0.194724 0.559502 0 4.209493 0 +C C118 1 0.56750388 0.82191755 0.40867694 1 1.514953 0 0.194684 0.559448 0 4.209466 0 +C C119 1 0.93250010 0.17809121 0.90867790 1 1.515039 0 0.194738 0.559387 0 4.209804 0 +C C120 1 0.43538548 0.93710217 0.59440254 1 -0.029619 0 -0.077242 -0.100317 0 3.938335 0 +C C121 1 0.06461258 0.06289908 0.09440391 1 -0.029559 0 -0.07722 -0.100222 0 3.938236 0 +C C122 1 0.56461226 0.06289936 0.40559601 1 -0.029602 0 -0.07722 -0.10027 0 3.938264 0 +C C123 1 0.93539325 0.93710645 0.90559690 1 -0.02942 0 -0.07728 -0.100459 0 3.938339 0 +N N124 1 0.29087756 0.47399191 0.78484738 1 -1.234098 0 -0.239898 0.048009 0 3.781848 0 +N N125 1 0.20911986 0.52600601 0.28484716 1 -1.234166 0 -0.239949 0.047964 0 3.781827 0 +N N126 1 0.70912141 0.52600564 0.21515343 1 -1.234158 0 -0.239929 0.048021 0 3.781823 0 +N N127 1 0.79087733 0.47399352 0.71515275 1 -1.234107 0 -0.239916 0.04802 0 3.781877 0 +N N128 1 0.30294590 0.40630111 0.69039848 1 -1.236144 0 -0.360572 -0.288678 0 3.643157 0 +N N129 1 0.19705187 0.59369648 0.19039909 1 -1.236161 0 -0.360611 -0.288788 0 3.643369 0 +N N130 1 0.69705280 0.59369545 0.30960188 1 -1.236155 0 -0.360638 -0.28882 0 3.643218 0 +N N131 1 0.80294505 0.40630206 0.80960218 1 -1.236162 0 -0.360578 -0.288689 0 3.643173 0 +N N132 1 0.29475737 0.60673112 0.03320201 1 -1.243305 0 -0.361545 -0.284661 0 3.62351 0 +N N133 1 0.20524384 0.39326360 0.53320195 1 -1.243012 0 -0.361569 -0.28474 0 3.623609 0 +N N134 1 0.70524366 0.39326544 0.96679835 1 -1.242927 0 -0.361561 -0.284719 0 3.623635 0 +N N135 1 0.79475890 0.60673495 0.46679796 1 -1.242913 0 -0.361576 -0.284702 0 3.623648 0 +N N136 1 0.39801801 0.56727639 0.94561584 1 -1.229307 0 -0.240068 0.050482 0 3.756629 0 +N N137 1 0.10198384 0.43272340 0.44561536 1 -1.229307 0 -0.240089 0.050491 0 3.756488 0 +N N138 1 0.60198241 0.43272216 0.05438497 1 -1.229342 0 -0.240038 0.05058 0 3.756453 0 +N N139 1 0.89801829 0.56727714 0.55438455 1 -1.22931 0 -0.240008 0.050623 0 3.75634 0 +O O140 1 0.27652460 0.67091590 0.61735399 1 -1.192433 0 -0.331925 -0.577873 0 2.182962 0 +O O141 1 0.22347708 0.32908619 0.11735129 1 -1.192439 0 -0.331977 -0.577988 0 2.182836 0 +O O142 1 0.72347718 0.32908763 0.38264818 1 -1.192382 0 -0.331947 -0.577896 0 2.182943 0 +O O143 1 0.77652415 0.67091534 0.88264635 1 -1.192416 0 -0.331929 -0.577908 0 2.182941 0 +O O144 1 0.49703013 0.59902825 0.59149664 1 -1.182343 0 -0.337698 -0.564652 0 2.326104 0 +O O145 1 0.00296706 0.40097401 0.09149626 1 -1.182419 0 -0.33768 -0.564631 0 2.325983 0 +O O146 1 0.50296959 0.40097626 0.40850508 1 -1.182434 0 -0.337707 -0.564642 0 2.326019 0 +O O147 1 0.99703329 0.59902852 0.90850319 1 -1.182265 0 -0.337702 -0.564658 0 2.325945 0 +O O148 1 0.51890534 0.29959441 0.58524313 1 -1.174567 0 -0.339577 -0.570389 0 2.284459 0 +O O149 1 0.98109975 0.70040867 0.08524522 1 -1.174403 0 -0.339575 -0.570385 0 2.284364 0 +O O150 1 0.48109905 0.70041012 0.41475450 1 -1.174385 0 -0.339564 -0.570379 0 2.28434 0 +O O151 1 0.01890464 0.29959586 0.91475650 1 -1.174611 0 -0.339589 -0.570341 0 2.284551 0 +O O152 1 0.28728151 0.15313199 0.60584396 1 -1.166662 0 -0.326182 -0.552133 0 2.12284 0 +O O153 1 0.21271936 0.84687117 0.10584378 1 -1.166703 0 -0.326175 -0.552159 0 2.122803 0 +O O154 1 0.71272028 0.84687154 0.39415595 1 -1.16672 0 -0.326144 -0.552127 0 2.122772 0 +O O155 1 0.78728476 0.15313236 0.89415704 1 -1.166672 0 -0.326176 -0.552119 0 2.122962 0 diff --git a/qmof_database/relaxed_structures/qmof-4b64f51.cif b/qmof_database/relaxed_structures/qmof-4b64f51.cif new file mode 100644 index 0000000000000000000000000000000000000000..5df26138ebc51d2be510045b0305cf4fffc9da9f --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-4b64f51.cif @@ -0,0 +1,86 @@ +# generated using pymatgen +data_KH14C6IN4O +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.79915318 +_cell_length_b 9.50977266 +_cell_length_c 10.04389954 +_cell_angle_alpha 65.29510358 +_cell_angle_beta 70.22314810 +_cell_angle_gamma 69.04386422 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural KH14C6IN4O +_chemical_formula_sum 'K2 H28 C12 I2 N8 O2' +_cell_volume 537.12987430 +_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 +K K0 1 0.97671234 0.33552867 0.71091171 1 0 0.570223 0.798453 0 0.657301 0 +K K1 1 0.02332297 0.66448266 0.28907488 1 0 0.570224 0.798453 0 0.657278 0 +H H2 1 0.04811106 0.28766988 0.38406724 1 0 0.269806 0.321947 0 1.048526 0 +H H3 1 0.71945767 0.71219379 0.61604209 1 0 0.269862 0.321768 0 1.048845 0 +H H4 1 0.95188805 0.71233437 0.61593228 1 0 0.269824 0.321976 0 1.048492 0 +H H5 1 0.28054540 0.28780683 0.38395426 1 0 0.269836 0.321708 0 1.048933 0 +H H6 1 0.93235973 0.88009863 0.98908222 1 0 0.106125 0.069117 0 1.02514 0 +H H7 1 0.80170126 0.12003107 0.01085864 1 0 0.106438 0.069924 0 1.02495 0 +H H8 1 0.06763494 0.11990441 0.01091628 1 0 0.106109 0.069087 0 1.025137 0 +H H9 1 0.19829341 0.87997197 0.98913986 1 0 0.106453 0.069934 0 1.024946 0 +H H10 1 0.89112637 0.68858880 0.91404772 1 0 0.108205 0.075792 0 1.003858 0 +H H11 1 0.49405658 0.31164455 0.08587606 1 0 0.108315 0.075751 0 1.005324 0 +H H12 1 0.10887332 0.31140945 0.08595205 1 0 0.1082 0.075787 0 1.003868 0 +H H13 1 0.50593694 0.68836093 0.91412669 1 0 0.108296 0.075735 0 1.005308 0 +H H14 1 0.12495809 0.54308638 0.85639887 1 0 0.107381 0.070556 0 1.027567 0 +H H15 1 0.52490518 0.45708695 0.14350942 1 0 0.107126 0.07043 0 1.027426 0 +H H16 1 0.87503944 0.45690951 0.14360465 1 0 0.107376 0.070573 0 1.027588 0 +H H17 1 0.47509877 0.54291371 0.85649232 1 0 0.107142 0.070455 0 1.02734 0 +H H18 1 0.02200294 0.02621721 0.58285035 1 0 0.115634 0.069888 0 1.018721 0 +H H19 1 0.63107722 0.97391947 0.41702101 1 0 0.115759 0.070952 0 1.017292 0 +H H20 1 0.97799554 0.97378104 0.41714906 1 0 0.115651 0.069933 0 1.018689 0 +H H21 1 0.36891727 0.02608118 0.58297927 1 0 0.11576 0.070967 0 1.017298 0 +H H22 1 0.83200833 0.96507701 0.75606091 1 0 0.105898 0.077929 0 1.009611 0 +H H23 1 0.55329783 0.03538980 0.24367743 1 0 0.106237 0.078289 0 1.01032 0 +H H24 1 0.16798898 0.03491886 0.24394127 1 0 0.105884 0.077946 0 1.009521 0 +H H25 1 0.44669724 0.96461564 0.75632065 1 0 0.106237 0.07832 0 1.010261 0 +H H26 1 0.37555852 0.62339184 0.62484357 1 0 0.11414 0.07346 0 1.010204 0 +H H27 1 0.62444367 0.37660526 0.37516231 1 0 0.114141 0.073469 0 1.010191 0 +H H28 1 0.33363497 0.82774283 0.50455352 1 0 0.109932 0.072099 0 1.007829 0 +H H29 1 0.66636198 0.17225546 0.49545057 1 0 0.109918 0.07207 0 1.007853 0 +C C30 1 0.10423064 0.85982208 0.93149220 1 0 -0.002705 -0.01195 0 3.938604 0 +C C31 1 0.89576542 0.14017976 0.06850569 1 0 -0.002652 -0.011902 0 3.938636 0 +C C32 1 0.06274421 0.66684075 0.85641085 1 0 0.016976 0.011738 0 3.87192 0 +C C33 1 0.58635281 0.33331859 0.14353257 1 0 0.017684 0.012154 0 3.871758 0 +C C34 1 0.93725629 0.33315870 0.14358887 1 0 0.016952 0.011678 0 3.87192 0 +C C35 1 0.41364831 0.66668327 0.85646807 1 0 0.017696 0.012222 0 3.871682 0 +C C36 1 0.00381371 0.94272595 0.69913414 1 0 0.013114 0.004441 0 3.904824 0 +C C37 1 0.64588940 0.05746774 0.30076802 1 0 0.012986 0.001655 0 3.904925 0 +C C38 1 0.99617875 0.05727350 0.30086583 1 0 0.013094 0.004341 0 3.904861 0 +C C39 1 0.35410549 0.94253172 0.69923265 1 0 0.012981 0.001653 0 3.904947 0 +C C40 1 0.31441861 0.74812839 0.62247310 1 0 0.021412 0.012414 0 3.868242 0 +C C41 1 0.68557932 0.25186989 0.37753000 1 0 0.021435 0.012449 0 3.868172 0 +I I42 1 0.47061733 0.25413867 0.80502781 1 0 -0.332879 -0.665329 0 0.928291 0 +I I43 1 0.52939202 0.74584761 0.19497490 1 0 -0.332883 -0.665322 0 0.928297 0 +N N44 1 0.12462764 0.97424411 0.77629191 1 0 -0.390522 -0.239263 0 3.42951 0 +N N45 1 0.87536685 0.02575654 0.22370837 1 0 -0.39055 -0.239252 0 3.429549 0 +N N46 1 0.18534925 0.69204444 0.93690217 1 0 -0.372372 -0.238785 0 3.411371 0 +N N47 1 0.81464806 0.30795503 0.06309919 1 0 -0.372368 -0.238706 0 3.411362 0 +N N48 1 0.08317532 0.77649791 0.69783694 1 0 -0.334982 -0.191902 0 3.366788 0 +N N49 1 0.55788414 0.22368986 0.30211173 1 0 -0.33518 -0.190202 0 3.365906 0 +N N50 1 0.91682279 0.22349916 0.30216520 1 0 -0.334942 -0.191884 0 3.366795 0 +N N51 1 0.44211398 0.77631081 0.69788960 1 0 -0.335207 -0.190321 0 3.366018 0 +O O52 1 0.12262918 0.33240352 0.42269528 1 0 -0.734593 -0.821318 0 2.039434 0 +O O53 1 0.87737227 0.66760189 0.57729952 1 0 -0.734625 -0.821376 0 2.03935 0 diff --git a/qmof_database/relaxed_structures/qmof-4c5a21f.cif b/qmof_database/relaxed_structures/qmof-4c5a21f.cif new file mode 100644 index 0000000000000000000000000000000000000000..85a6c5671b37d40d11122c80ca90189116983461 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-4c5a21f.cif @@ -0,0 +1,186 @@ +# generated using pymatgen +data_Cd3H52C62N8(O6F)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.42551100 +_cell_length_b 12.09343356 +_cell_length_c 15.05358930 +_cell_angle_alpha 67.58009963 +_cell_angle_beta 79.73037833 +_cell_angle_gamma 81.74332444 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cd3H52C62N8(O6F)2 +_chemical_formula_sum 'Cd3 H52 C62 N8 O12 F2' +_cell_volume 1390.37730916 +_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 0.04029614 0.48010496 0.27185125 1 0 1.093083 0 1.73281 0 0 0.900977 0 2.177895 0 0 0.961568 0 2.124108 0 0 0.765776 0.858105 0 2.214489 0 +Cd Cd1 1 0.95970332 0.51989605 0.72814884 1 0 1.093108 0 1.7328 0 0 0.900992 0 2.177881 0 0 0.961585 0 2.124092 0 0 0.765783 0.858113 0 2.214465 0 +Cd Cd2 1 0.00000047 0.49999944 0.50000008 1 0 1.312518 0 1.658505 0 0 1.144527 0 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3.656697 0 0 -0.163626 0 3.914442 0 0 -0.164203 0 3.928572 0 0 -0.16943 -0.163095 0 3.904744 0 +C C110 1 0.55484732 0.36762075 0.59660771 1 0 -0.118262 0 3.656639 0 0 -0.163698 0 3.914485 0 0 -0.164283 0 3.928625 0 0 -0.16943 -0.163165 0 3.904784 0 +C C111 1 0.55994921 0.70696005 0.42103687 1 0 -0.111806 0 3.674254 0 0 -0.15929 0 3.937826 0 0 -0.159614 0 3.951318 0 0 -0.166549 -0.158881 0 3.928493 0 +C C112 1 0.44005146 0.29304097 0.57896243 1 0 -0.111843 0 3.674256 0 0 -0.159287 0 3.937813 0 0 -0.159608 0 3.951307 0 0 -0.166544 -0.158882 0 3.928487 0 +C C113 1 0.60529030 0.83109664 0.24316479 1 0 -0.118248 0 3.687468 0 0 -0.167362 0 3.953223 0 0 -0.16754 0 3.966027 0 0 -0.170769 -0.167021 0 3.944323 0 +C C114 1 0.39470814 0.16890259 0.75683594 1 0 -0.118162 0 3.687557 0 0 -0.167285 0 3.953333 0 0 -0.167458 0 3.96614 0 0 -0.170762 -0.166934 0 3.944435 0 +C C115 1 0.49861315 0.75455137 0.22190069 1 0 -0.119158 0 3.684097 0 0 -0.16388 0 3.939639 0 0 -0.164476 0 3.953858 0 0 -0.173835 -0.163344 0 3.929802 0 +C C116 1 0.50138297 0.24544697 0.77810054 1 0 -0.119177 0 3.684083 0 0 -0.163933 0 3.939696 0 0 -0.164535 0 3.953923 0 0 -0.173816 -0.163389 0 3.929836 0 +N N117 1 0.11580223 0.43661116 0.13329562 1 0 -0.343112 0 3.286961 0 0 -0.270176 0 3.55485 0 0 -0.289891 0 3.572495 0 0 -0.325965 -0.256801 0 3.542634 0 +N N118 1 0.88419714 0.56339076 0.86670421 1 0 -0.343221 0 3.287057 0 0 -0.270308 0 3.554954 0 0 -0.290022 0 3.572596 0 0 -0.326023 -0.256927 0 3.542719 0 +N N119 1 0.82340894 0.38552754 0.24897819 1 0 -0.34787 0 3.249358 0 0 -0.284252 0 3.518443 0 0 -0.3025 0 3.537896 0 0 -0.320378 -0.271721 0 3.504988 0 +N N120 1 0.17659042 0.61447438 0.75102097 1 0 -0.347864 0 3.249353 0 0 -0.284212 0 3.518413 0 0 -0.30246 0 3.537865 0 0 -0.320357 -0.271678 0 3.504949 0 +N N121 1 0.74392929 0.14592764 0.05990833 1 0 -0.435567 0 2.922732 0 0 -0.410189 0 3.194135 0 0 -0.424623 0 3.207934 0 0 -0.335495 -0.400328 0 3.184622 0 +N N122 1 0.25606924 0.85407070 0.94009199 1 0 -0.43557 0 2.922806 0 0 -0.410166 0 3.194229 0 0 -0.424601 0 3.208033 0 0 -0.335478 -0.400307 0 3.184712 0 +N N123 1 0.96946508 0.20613728 0.95602027 1 0 -0.367467 0 3.363932 0 0 -0.307404 0 3.595871 0 0 -0.325722 0 3.610074 0 0 -0.373616 -0.294986 0 3.586115 0 +N N124 1 0.03053921 0.79386371 0.04397934 1 0 -0.367511 0 3.36401 0 0 -0.30744 0 3.595948 0 0 -0.325727 0 3.61007 0 0 -0.373613 -0.295025 0 3.586199 0 +O O125 1 0.82321723 0.55312138 0.38128445 1 0 -0.685859 0 2.052841 0 0 -0.613716 0 2.320101 0 0 -0.644225 0 2.307175 0 0 -0.330562 -0.592162 0 2.327979 0 +O O126 1 0.17678343 0.44687964 0.61871419 1 0 -0.685821 0 2.053028 0 0 -0.613692 0 2.320256 0 0 -0.644197 0 2.307326 0 0 -0.330578 -0.59214 0 2.32813 0 +O O127 1 0.88274561 0.67523742 0.22846388 1 0 -0.652427 0 2.017221 0 0 -0.589233 0 2.266834 0 0 -0.617283 0 2.256683 0 0 -0.319841 -0.569719 0 2.27326 0 +O O128 1 0.11725627 0.32476357 0.77153731 1 0 -0.652316 0 2.01717 0 0 -0.589149 0 2.266759 0 0 -0.617197 0 2.256614 0 0 -0.319819 -0.569632 0 2.273171 0 +O O129 1 0.00037453 0.30595020 0.52345508 1 0 -0.67352 0 2.000948 0 0 -0.608988 0 2.259778 0 0 -0.640111 0 2.247969 0 0 -0.337666 -0.587042 0 2.26709 0 +O O130 1 0.99962159 0.69404813 0.47654682 1 0 -0.673624 0 2.000804 0 0 -0.609035 0 2.259718 0 0 -0.640157 0 2.24791 0 0 -0.337692 -0.587095 0 2.267033 0 +O O131 1 0.10320932 0.29113215 0.37738875 1 0 -0.645657 0 2.012468 0 0 -0.584472 0 2.266436 0 0 -0.613021 0 2.254133 0 0 -0.338546 -0.564507 0 2.274169 0 +O O132 1 0.89678401 0.70886981 0.62260968 1 0 -0.645674 0 2.012374 0 0 -0.584459 0 2.266481 0 0 -0.613004 0 2.254175 0 0 -0.338539 -0.564501 0 2.27422 0 +O O133 1 0.18901501 0.54068576 0.35989528 1 0 -0.714826 0 2.106213 0 0 -0.632299 0 2.376857 0 0 -0.666176 0 2.362799 0 0 -0.350354 -0.60824 0 2.385304 0 +O O134 1 0.81098464 0.45931345 0.64010599 1 0 -0.714787 0 2.106314 0 0 -0.63222 0 2.376942 0 0 -0.666096 0 2.362883 0 0 -0.350328 -0.608164 0 2.385384 0 +O O135 1 0.27342586 0.62274706 0.20201830 1 0 -0.622736 0 1.914225 0 0 -0.57002 0 2.146105 0 0 -0.595937 0 2.138125 0 0 -0.327843 -0.551812 0 2.150899 0 +O O136 1 0.72657111 0.37725484 0.79798444 1 0 -0.622726 0 1.914004 0 0 -0.569989 0 2.145883 0 0 -0.595905 0 2.137908 0 0 -0.327892 -0.551782 0 2.150667 0 +F F137 1 0.73676244 0.85552231 0.77968120 1 0 -0.20355 0 1.193923 0 0 -0.1516 0 1.358116 0 0 -0.161937 0 1.349079 0 0 -0.090416 -0.144003 0 1.364157 0 +F F138 1 0.26324073 0.14447779 0.22031945 1 0 -0.203567 0 1.193848 0 0 -0.151634 0 1.358023 0 0 -0.161971 0 1.348986 0 0 -0.090449 -0.144033 0 1.364061 0 diff --git a/qmof_database/relaxed_structures/qmof-4c838aa.cif b/qmof_database/relaxed_structures/qmof-4c838aa.cif new file mode 100644 index 0000000000000000000000000000000000000000..61cb848a866f7894b9f38b05d4a9595654298893 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-4c838aa.cif @@ -0,0 +1,117 @@ +# generated using pymatgen +data_CdBH12C12BrN8 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.99465290 +_cell_length_b 11.30706105 +_cell_length_c 11.30695927 +_cell_angle_alpha 90.00046541 +_cell_angle_beta 89.99968861 +_cell_angle_gamma 89.99941115 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdBH12C12BrN8 +_chemical_formula_sum 'Cd2 B2 H24 C24 Br2 N16' +_cell_volume 766.40725408 +_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 0.30421938 0.25000394 0.24999450 1 0 0.983294 0 1.877714 0 0 0.79254 0 2.325835 0 0 0.841041 0 2.287057 0 0 0.701733 0.756928 0 2.354677 0 +Cd Cd1 1 0.69578988 0.75000106 0.74999967 1 0 0.983281 0 1.877623 0 0 0.792511 0 2.325748 0 0 0.841014 0 2.286968 0 0 0.701733 0.756897 0 2.354589 0 +B B2 1 0.00001463 0.74999962 0.25000041 1 0 0.718634 0 2.981738 0 0 0.550159 0 3.293329 0 0 0.574159 0 3.290042 0 0 0.115019 0.533753 0 3.295687 0 +B B3 1 0.99998629 0.25000095 0.74999995 1 0 0.718622 0 2.981691 0 0 0.550265 0 3.293185 0 0 0.574277 0 3.28987 0 0 0.115038 0.533859 0 3.295542 0 +H H4 1 0.36512237 0.79406134 0.08899934 1 0 0.103049 0 0.993683 0 0 0.110943 0 1.05967 0 0 0.11325 0 1.059529 0 0 0.115575 0.109255 0 1.059969 0 +H H5 1 0.36512432 0.70593099 0.41100509 1 0 0.103121 0 0.993479 0 0 0.111034 0 1.059464 0 0 0.11335 0 1.059303 0 0 0.11558 0.109347 0 1.059759 0 +H H6 1 0.36509069 0.41100357 0.79406356 1 0 0.103102 0 0.993608 0 0 0.110923 0 1.05967 0 0 0.113227 0 1.059532 0 0 0.115619 0.109236 0 1.059964 0 +H H7 1 0.36509694 0.08900000 0.70594041 1 0 0.103096 0 0.993609 0 0 0.110909 0 1.059689 0 0 0.113213 0 1.059552 0 0 0.115609 0.109221 0 1.059983 0 +H H8 1 0.63487355 0.20594011 0.91100633 1 0 0.10305 0 0.993604 0 0 0.110926 0 1.059636 0 0 0.113233 0 1.059491 0 0 0.115561 0.109237 0 1.059932 0 +H H9 1 0.63488327 0.29407311 0.58899704 1 0 0.103081 0 0.993673 0 0 0.110967 0 1.059667 0 0 0.113275 0 1.05952 0 0 0.115572 0.10928 0 1.059965 0 +H H10 1 0.63490856 0.58899523 0.20593150 1 0 0.103099 0 0.993668 0 0 0.110922 0 1.059708 0 0 0.113227 0 1.059569 0 0 0.115624 0.109236 0 1.060004 0 +H H11 1 0.63487563 0.91100323 0.29405818 1 0 0.103077 0 0.993467 0 0 0.110903 0 1.05957 0 0 0.11321 0 1.059423 0 0 0.11557 0.109215 0 1.059865 0 +H H12 1 0.52070660 0.02620701 0.09314128 1 0 0.097928 0 0.972483 0 0 0.104215 0 1.040403 0 0 0.106492 0 1.039684 0 0 0.109971 0.102604 0 1.041019 0 +H H13 1 0.52071970 0.47378524 0.40685609 1 0 0.097881 0 0.972482 0 0 0.104188 0 1.040376 0 0 0.106465 0 1.039657 0 0 0.109925 0.102578 0 1.04099 0 +H H14 1 0.52069423 0.40685561 0.02620706 1 0 0.097926 0 0.972464 0 0 0.104188 0 1.040433 0 0 0.106467 0 1.039713 0 0 0.109915 0.102578 0 1.041048 0 +H H15 1 0.52070538 0.09314991 0.47379739 1 0 0.097943 0 0.972587 0 0 0.104183 0 1.040544 0 0 0.10646 0 1.039825 0 0 0.109948 0.102574 0 1.041156 0 +H H16 1 0.47928098 0.97378737 0.90685466 1 0 0.097933 0 0.97246 0 0 0.104197 0 1.040414 0 0 0.106474 0 1.039697 0 0 0.109937 0.102588 0 1.041028 0 +H H17 1 0.47928789 0.52621886 0.59315047 1 0 0.097912 0 0.972484 0 0 0.104225 0 1.040385 0 0 0.106506 0 1.039663 0 0 0.109917 0.102612 0 1.041003 0 +H H18 1 0.47931169 0.59314673 0.97378800 1 0 0.097892 0 0.972528 0 0 0.104194 0 1.040454 0 0 0.106475 0 1.039732 0 0 0.109924 0.102583 0 1.041071 0 +H H19 1 0.47929387 0.90684270 0.52620917 1 0 0.097929 0 0.972614 0 0 0.104257 0 1.040493 0 0 0.106537 0 1.039772 0 0 0.109947 0.102643 0 1.041114 0 +H H20 1 0.01013295 0.99185504 0.34529844 1 0 0.084525 0 0.957886 0 0 0.093027 0 1.02419 0 0 0.095303 0 1.021608 0 0 0.128715 0.091364 0 1.026048 0 +H H21 1 0.01015437 0.50815121 0.15469970 1 0 0.084498 0 0.957922 0 0 0.092971 0 1.024248 0 0 0.095252 0 1.021664 0 0 0.128671 0.091309 0 1.026105 0 +H H22 1 0.01012998 0.15470113 0.99184730 1 0 0.08447 0 0.957992 0 0 0.092985 0 1.024284 0 0 0.095256 0 1.0217 0 0 0.128715 0.091322 0 1.026141 0 +H H23 1 0.01012163 0.34529954 0.50814331 1 0 0.084371 0 0.957985 0 0 0.092904 0 1.024267 0 0 0.095173 0 1.021684 0 0 0.128667 0.091243 0 1.026123 0 +H H24 1 0.98985796 0.00814642 0.65470546 1 0 0.084523 0 0.957906 0 0 0.093006 0 1.024223 0 0 0.095288 0 1.021636 0 0 0.128682 0.091343 0 1.026081 0 +H H25 1 0.98985156 0.49184937 0.84530597 1 0 0.084519 0 0.95782 0 0 0.093002 0 1.024142 0 0 0.095283 0 1.021559 0 0 0.128686 0.091339 0 1.026002 0 +H H26 1 0.98988262 0.84529855 0.00814422 1 0 0.08439 0 0.957973 0 0 0.092928 0 1.024244 0 0 0.095197 0 1.021663 0 0 0.128699 0.091268 0 1.026098 0 +H H27 1 0.98987595 0.65470546 0.49184998 1 0 0.084484 0 0.957948 0 0 0.092988 0 1.024236 0 0 0.095265 0 1.021661 0 0 0.128692 0.091326 0 1.026096 0 +C C28 1 0.31352217 0.86943587 0.14139398 1 0 -0.024972 0 3.693166 0 0 -0.064855 0 3.953815 0 0 -0.062557 0 3.97173 0 0 -0.00038 -0.066369 0 3.941827 0 +C C29 1 0.31353089 0.63054886 0.35859641 1 0 -0.024972 0 3.693598 0 0 -0.064908 0 3.95418 0 0 -0.062612 0 3.972098 0 0 -0.000338 -0.066414 0 3.942173 0 +C C30 1 0.31350797 0.35859786 0.86944087 1 0 -0.024919 0 3.693344 0 0 -0.064667 0 3.954043 0 0 -0.062367 0 3.971964 0 0 -0.000401 -0.06618 0 3.942044 0 +C C31 1 0.31350605 0.14140783 0.63056233 1 0 -0.024956 0 3.69335 0 0 -0.064668 0 3.954043 0 0 -0.062369 0 3.971967 0 0 -0.000409 -0.066178 0 3.942038 0 +C C32 1 0.68646374 0.13056205 0.85860019 1 0 -0.024922 0 3.69326 0 0 -0.064768 0 3.953887 0 0 -0.062469 0 3.971803 0 0 -0.000333 -0.066283 0 3.941896 0 +C C33 1 0.68647504 0.36944641 0.64139953 1 0 -0.024881 0 3.69336 0 0 -0.064734 0 3.953974 0 0 -0.062434 0 3.971889 0 0 -0.000287 -0.066247 0 3.941979 0 +C C34 1 0.68649796 0.64140094 0.13056038 1 0 -0.02492 0 3.693161 0 0 -0.064622 0 3.953838 0 0 -0.062321 0 3.971758 0 0 -0.000395 -0.066136 0 3.941842 0 +C C35 1 0.68648486 0.85858744 0.36943715 1 0 -0.02486 0 3.693419 0 0 -0.064652 0 3.954099 0 0 -0.062351 0 3.97202 0 0 -0.00035 -0.066166 0 3.9421 0 +C C36 1 0.38899692 0.98417012 0.14362397 1 0 -0.023479 0 3.775308 0 0 -0.052122 0 4.038348 0 0 -0.050621 0 4.058027 0 0 -0.013396 -0.053141 0 4.024865 0 +C C37 1 0.38901568 0.51582382 0.35637511 1 0 -0.023376 0 3.775168 0 0 -0.052042 0 4.038214 0 0 -0.050543 0 4.057897 0 0 -0.013345 -0.053059 0 4.024729 0 +C C38 1 0.38899120 0.35637291 0.98416835 1 0 -0.023614 0 3.775121 0 0 -0.052257 0 4.038154 0 0 -0.05076 0 4.057829 0 0 -0.013458 -0.053274 0 4.024669 0 +C C39 1 0.38899737 0.14363049 0.51583026 1 0 -0.023624 0 3.775219 0 0 -0.052225 0 4.03826 0 0 -0.050729 0 4.057937 0 0 -0.013463 -0.053241 0 4.024764 0 +C C40 1 0.61098732 0.01583222 0.85637463 1 0 -0.023492 0 3.775354 0 0 -0.052133 0 4.038386 0 0 -0.050632 0 4.058064 0 0 -0.013356 -0.053153 0 4.024898 0 +C C41 1 0.61100360 0.48417940 0.64362968 1 0 -0.023786 0 3.77531 0 0 -0.052479 0 4.038373 0 0 -0.050984 0 4.058051 0 0 -0.013579 -0.053495 0 4.024886 0 +C C42 1 0.61102307 0.64362943 0.01582670 1 0 -0.023711 0 3.775343 0 0 -0.052407 0 4.038397 0 0 -0.050911 0 4.058071 0 0 -0.013567 -0.053423 0 4.024914 0 +C C43 1 0.61099187 0.85637008 0.48416745 1 0 -0.023706 0 3.775193 0 0 -0.052403 0 4.038222 0 0 -0.050911 0 4.057897 0 0 -0.013533 -0.053418 0 4.024732 0 +C C44 1 0.12894109 0.96999633 0.27650961 1 0 0.213872 0 3.66495 0 0 0.154263 0 3.927622 0 0 0.169112 0 3.939854 0 0 0.142493 0.144755 0 3.918577 0 +C C45 1 0.12893963 0.53000645 0.22348738 1 0 0.214114 0 3.664621 0 0 0.154499 0 3.927219 0 0 0.169344 0 3.939448 0 0 0.142557 0.144991 0 3.918181 0 +C C46 1 0.12891715 0.22348951 0.96999365 1 0 0.213906 0 3.664897 0 0 0.154329 0 3.927616 0 0 0.169188 0 3.939838 0 0 0.142502 0.144819 0 3.918573 0 +C C47 1 0.12892120 0.27651123 0.53000377 1 0 0.214073 0 3.664746 0 0 0.154509 0 3.927512 0 0 0.16937 0 3.939733 0 0 0.142578 0.144999 0 3.918471 0 +C C48 1 0.87106317 0.03000512 0.72349075 1 0 0.213919 0 3.664659 0 0 0.154343 0 3.927319 0 0 0.169188 0 3.939549 0 0 0.142484 0.144833 0 3.91828 0 +C C49 1 0.87104961 0.46999412 0.77651829 1 0 0.213921 0 3.664879 0 0 0.154331 0 3.927517 0 0 0.169174 0 3.93975 0 0 0.142544 0.144822 0 3.918477 0 +C C50 1 0.87108544 0.77650752 0.03000230 1 0 0.214034 0 3.664764 0 0 0.154452 0 3.927532 0 0 0.169316 0 3.939745 0 0 0.142569 0.144943 0 3.91849 0 +C C51 1 0.87107972 0.72349288 0.46999128 1 0 0.213822 0 3.665093 0 0 0.154259 0 3.927772 0 0 0.169104 0 3.94 0 0 0.142451 0.144746 0 3.918732 0 +Br Br52 1 0.76969587 0.24999086 0.25001610 1 0 -0.646741 0 0.728613 0 0 -0.592831 0 0.994529 0 0 -0.608722 0 0.973106 0 0 -0.374066 -0.584111 0 1.011411 0 +Br Br53 1 0.23030838 0.74999821 0.75000019 1 0 -0.646715 0 0.728602 0 0 -0.592779 0 0.994486 0 0 -0.608691 0 0.973107 0 0 -0.374041 -0.58406 0 1.011367 0 +N N54 1 0.14736696 0.86046805 0.22654611 1 0 -0.329221 0 3.471577 0 0 -0.225565 0 3.703059 0 0 -0.244182 0 3.724076 0 0 -0.230359 -0.212994 0 3.688315 0 +N N55 1 0.14737662 0.63953107 0.27345703 1 0 -0.32952 0 3.472078 0 0 -0.225726 0 3.703408 0 0 -0.244336 0 3.724412 0 0 -0.230407 -0.213158 0 3.688669 0 +N N56 1 0.14735390 0.27345513 0.86046659 1 0 -0.32923 0 3.471832 0 0 -0.225775 0 3.703486 0 0 -0.244407 0 3.724517 0 0 -0.230417 -0.213207 0 3.688747 0 +N N57 1 0.14734730 0.22655080 0.63953256 1 0 -0.329321 0 3.471923 0 0 -0.225963 0 3.703712 0 0 -0.244597 0 3.724752 0 0 -0.230458 -0.213393 0 3.688974 0 +N N58 1 0.85262562 0.13953252 0.77345514 1 0 -0.329296 0 3.471749 0 0 -0.225687 0 3.703254 0 0 -0.244309 0 3.724274 0 0 -0.230344 -0.213117 0 3.688509 0 +N N59 1 0.85262430 0.36046950 0.72654952 1 0 -0.329228 0 3.471809 0 0 -0.225592 0 3.703307 0 0 -0.244201 0 3.724297 0 0 -0.230411 -0.21302 0 3.688558 0 +N N60 1 0.85266203 0.72654809 0.13953112 1 0 -0.329311 0 3.471724 0 0 -0.2259 0 3.703444 0 0 -0.244538 0 3.724501 0 0 -0.230494 -0.21333 0 3.688709 0 +N N61 1 0.85264361 0.77345243 0.36046427 1 0 -0.329224 0 3.472204 0 0 -0.225728 0 3.703836 0 0 -0.244352 0 3.724865 0 0 -0.230337 -0.213159 0 3.689099 0 +N N62 1 0.27184382 0.04601285 0.22853878 1 0 -0.385476 0 3.263997 0 0 -0.307319 0 3.538307 0 0 -0.328355 0 3.556829 0 0 -0.363265 -0.292065 0 3.524823 0 +N N63 1 0.27185725 0.45398022 0.27145383 1 0 -0.385591 0 3.263422 0 0 -0.307458 0 3.537796 0 0 -0.328499 0 3.556317 0 0 -0.363285 -0.292206 0 3.524318 0 +N N64 1 0.27183165 0.27145619 0.04601583 1 0 -0.385385 0 3.26342 0 0 -0.307194 0 3.537682 0 0 -0.328236 0 3.55621 0 0 -0.363156 -0.291938 0 3.524197 0 +N N65 1 0.27182939 0.22854395 0.45398564 1 0 -0.385404 0 3.263639 0 0 -0.307228 0 3.537906 0 0 -0.328265 0 3.556426 0 0 -0.363174 -0.291975 0 3.524424 0 +N N66 1 0.72814709 0.95398507 0.77146247 1 0 -0.385515 0 3.263589 0 0 -0.307363 0 3.537921 0 0 -0.328397 0 3.556438 0 0 -0.363279 -0.292109 0 3.52444 0 +N N67 1 0.72815034 0.54601593 0.72855095 1 0 -0.385329 0 3.263838 0 0 -0.307168 0 3.538141 0 0 -0.328205 0 3.556666 0 0 -0.363118 -0.291914 0 3.524655 0 +N N68 1 0.72817761 0.72854085 0.95398365 1 0 -0.385248 0 3.263696 0 0 -0.307054 0 3.53797 0 0 -0.328089 0 3.556492 0 0 -0.363055 -0.291799 0 3.524484 0 +N N69 1 0.72817153 0.77145574 0.54601296 1 0 -0.385349 0 3.2635 0 0 -0.307171 0 3.537774 0 0 -0.328209 0 3.556303 0 0 -0.363164 -0.291913 0 3.524284 0 diff --git a/qmof_database/relaxed_structures/qmof-533212c.cif b/qmof_database/relaxed_structures/qmof-533212c.cif new file mode 100644 index 0000000000000000000000000000000000000000..10f584979b87adc23ee0b46fe3aa002be88d190f --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-533212c.cif @@ -0,0 +1,141 @@ +# generated using pymatgen +data_AlH7C12O7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.62934433 +_cell_length_b 14.60750863 +_cell_length_c 14.51948753 +_cell_angle_alpha 90.15253444 +_cell_angle_beta 91.19336520 +_cell_angle_gamma 89.27887130 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AlH7C12O7 +_chemical_formula_sum 'Al4 H28 C48 O28' +_cell_volume 1405.62074577 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Al Al0 1 0.02240647 0.00661298 0.49836744 1 2.503827 0 0.402244 1.64168 0 2.585092 0 +Al Al1 1 0.52349321 0.00472073 0.50470815 1 2.502016 0 0.398548 1.642936 0 2.571519 0 +Al Al2 1 0.95691679 0.49432634 0.00454157 1 2.502687 0 0.398699 1.631456 0 2.589134 0 +Al Al3 1 0.45569694 0.50951034 0.00869980 1 2.503321 0 0.405434 1.64439 0 2.559189 0 +H H4 1 0.77041345 0.12382917 0.48712266 1 0.604936 0 0.354665 0.428471 0 0.859394 0 +H H5 1 0.27784990 0.88799320 0.51842681 1 0.598365 0 0.35179 0.424128 0 0.86766 0 +H H6 1 0.69457912 0.38207207 0.00008537 1 0.618031 0 0.356441 0.430131 0 0.853617 0 +H H7 1 0.17963410 0.61954744 0.99924395 1 0.64445 0 0.355705 0.429911 0 0.85417 0 +H H8 1 0.88302517 0.48254833 0.74373997 1 0.075114 0 0.099378 0.103185 0 1.0438 0 +H H9 1 0.65177770 0.48540684 0.60929223 1 0.066057 0 0.098536 0.09571 0 1.000935 0 +H H10 1 0.98614543 0.26497211 0.48576035 1 0.058728 0 0.101182 0.104971 0 1.013954 0 +H H11 1 0.70643189 0.37733810 0.47785367 1 0.039149 0 0.101641 0.101518 0 0.997423 0 +H H12 1 0.43309893 0.51196934 0.26715594 1 0.074849 0 0.100952 0.104326 0 1.020348 0 +H H13 1 0.19543210 0.51284404 0.39561753 1 0.068312 0 0.1014 0.100184 0 0.993164 0 +H H14 1 0.48607773 0.74972377 0.51062776 1 0.022331 0 0.093455 0.08938 0 1.064124 0 +H H15 1 0.22370844 0.63239816 0.51882301 1 0.061439 0 0.096104 0.094088 0 1.020083 0 +H H16 1 0.01941351 0.58700111 0.82465636 1 0.100352 0 0.102709 0.095191 0 1.105401 0 +H H17 1 0.32009065 0.59340630 0.73055744 1 0.053748 0 0.097915 0.097173 0 1.001449 0 +H H18 1 0.15529641 0.86760354 0.65091454 1 0.123333 0 0.105549 0.10959 0 1.088174 0 +H H19 1 0.39817922 0.73917858 0.64839418 1 0.083376 0 0.096168 0.088286 0 1.024287 0 +H H20 1 0.94157599 0.24476123 0.00468254 1 0.063342 0 0.09966 0.104866 0 1.026529 0 +H H21 1 0.70642328 0.11662777 0.99181577 1 0.051645 0 0.102564 0.100912 0 0.989717 0 +H H22 1 0.98736626 0.98919328 0.22899297 1 0.060537 0 0.100567 0.106129 0 1.019643 0 +H H23 1 0.72761998 0.98795948 0.10517042 1 0.049898 0 0.103261 0.101301 0 0.986431 0 +H H24 1 0.58556994 0.16186488 0.64051273 1 0.64261 0 0.319662 0.352229 0 0.961281 0 +H H25 1 0.54013570 0.38418300 0.85571543 1 0.646713 0 0.315663 0.352246 0 0.975908 0 +H H26 1 0.08178244 0.85096351 0.36278093 1 0.634672 0 0.319232 0.35212 0 0.967414 0 +H H27 1 0.06494249 0.61821955 0.15828862 1 0.65445 0 0.319177 0.358021 0 0.954718 0 +H H28 1 0.47484653 0.96256290 0.72580326 1 0.67389 0 0.320788 0.364478 0 0.937786 0 +H H29 1 0.40917714 0.72866978 0.92377317 1 0.645434 0 0.318328 0.35167 0 0.944554 0 +H H30 1 0.59896328 0.11669741 0.34055152 1 0.650492 0 0.318207 0.357085 0 0.95843 0 +H H31 1 0.53737859 0.36312976 0.15371503 1 0.629801 0 0.316938 0.34899 0 0.978903 0 +C C32 1 0.26921078 0.06007240 0.34232025 1 1.510056 0 0.265161 0.658671 0 4.068948 0 +C C33 1 0.26628374 0.15877202 0.56955451 1 1.501644 0 0.27048 0.671953 0 4.045941 0 +C C34 1 0.78225468 0.94176656 0.65666758 1 1.500615 0 0.265208 0.654578 0 4.064677 0 +C C35 1 0.77301296 0.85177303 0.43357920 1 1.489934 0 0.269238 0.670058 0 4.035701 0 +C C36 1 0.22145464 0.35419268 0.08611541 1 1.467323 0 0.267308 0.665525 0 4.043272 0 +C C37 1 0.20301914 0.42994532 0.85188081 1 1.498498 0 0.26307 0.653753 0 4.061511 0 +C C38 1 0.70758520 0.64334641 0.91617366 1 1.513258 0 0.272755 0.675489 0 4.032874 0 +C C39 1 0.72506614 0.57036600 0.15957756 1 1.514117 0 0.266927 0.663459 0 4.066661 0 +C C40 1 0.22559719 0.37647177 0.76628938 1 -0.024203 0 -0.030656 -0.236427 0 3.937806 0 +C C41 1 0.07184002 0.37196039 0.69392891 1 0.002985 0 -0.004263 0.073733 0 3.95786 0 +C C42 1 0.40538052 0.32529897 0.75800216 1 0.626706 0 0.099199 0.222869 0 4.028911 0 +C C43 1 0.90593705 0.43389291 0.68829408 1 -0.027796 0 -0.09408 -0.123093 0 3.972905 0 +C C44 1 0.77534580 0.43533965 0.61265113 1 -0.062693 0 -0.097529 -0.08528 0 4.040855 0 +C C45 1 0.26416235 0.24330772 0.62431105 1 0.05889 0 -0.032653 -0.241532 0 3.977621 0 +C C46 1 0.42255160 0.25625165 0.68780286 1 0.531687 0 0.100406 0.227141 0 4.037255 0 +C C47 1 0.09589279 0.30705992 0.62077710 1 0.047918 0 -0.006804 0.071859 0 3.982795 0 +C C48 1 0.96125065 0.31080444 0.54378499 1 -0.036493 0 -0.100467 -0.145475 0 4.005213 0 +C C49 1 0.80465390 0.37423320 0.53904505 1 -0.016041 0 -0.097401 -0.088002 0 4.056189 0 +C C50 1 0.74753674 0.62656657 0.24370151 1 -0.007616 0 -0.027743 -0.224273 0 3.957635 0 +C C51 1 0.59646242 0.63161643 0.31358838 1 0.011137 0 -0.00331 0.072623 0 3.973368 0 +C C52 1 0.92000115 0.68036787 0.25070550 1 0.624415 0 0.096495 0.216008 0 4.040778 0 +C C53 1 0.44351456 0.56516009 0.31958767 1 -0.039413 0 -0.092128 -0.121572 0 3.972033 0 +C C54 1 0.31033702 0.56547176 0.39169221 1 -0.053857 0 -0.096668 -0.086601 0 4.040536 0 +C C55 1 0.77174455 0.76691920 0.37935714 1 0.054303 0 -0.034599 -0.248134 0 3.959318 0 +C C56 1 0.92993924 0.75282019 0.31773766 1 0.551623 0 0.102992 0.231965 0 4.025286 0 +C C57 1 0.61044812 0.70112879 0.38303154 1 0.017205 0 -0.005456 0.077137 0 3.974949 0 +C C58 1 0.47233005 0.69910081 0.45598013 1 -0.072486 0 -0.103381 -0.147982 0 4.011352 0 +C C59 1 0.32560433 0.63278241 0.46077494 1 0.023961 0 -0.099066 -0.086756 0 4.047802 0 +C C60 1 0.73192860 0.71845213 0.84946547 1 0.062965 0 -0.033005 -0.242095 0 3.965406 0 +C C61 1 0.90775396 0.72243799 0.79217616 1 -0.019324 0 -0.007696 0.072278 0 3.971701 0 +C C62 1 0.58723933 0.78862201 0.84581995 1 0.569379 0 0.098218 0.220612 0 4.044712 0 +C C63 1 0.04752366 0.64862745 0.78646706 1 -0.007114 0 -0.106792 -0.157036 0 4.014616 0 +C C64 1 0.21749855 0.65229272 0.73341089 1 -0.06741 0 -0.100533 -0.085562 0 4.055039 0 +C C65 1 0.78166700 0.87087740 0.72931161 1 0.032381 0 -0.030629 -0.236784 0 3.933653 0 +C C66 1 0.61039434 0.86457154 0.78414002 1 0.530552 0 0.100673 0.223556 0 4.032525 0 +C C67 1 0.93905109 0.80123820 0.73593999 1 0.006121 0 -0.003493 0.07895 0 3.948683 0 +C C68 1 0.12136288 0.80511803 0.68671668 1 -0.023229 0 -0.102214 -0.141795 0 3.97385 0 +C C69 1 0.25785180 0.73292136 0.68557287 1 -0.136464 0 -0.100688 -0.087786 0 4.06742 0 +C C70 1 0.24582424 0.26663111 0.13427384 1 0.049563 0 -0.035065 -0.248036 0 3.961674 0 +C C71 1 0.09825364 0.19431092 0.12723898 1 -0.009023 0 -0.005103 0.074554 0 3.966963 0 +C C72 1 0.41753512 0.25489844 0.19170976 1 0.572313 0 0.100203 0.22766 0 4.028798 0 +C C73 1 0.94885741 0.19083120 0.05615061 1 -0.0095 0 -0.10005 -0.142306 0 3.993138 0 +C C74 1 0.81695403 0.11828161 0.04855153 1 -0.049461 0 -0.095334 -0.08346 0 4.048459 0 +C C75 1 0.27419284 0.11719572 0.25887392 1 0.025574 0 -0.028113 -0.227722 0 3.956416 0 +C C76 1 0.43487829 0.17780772 0.25267935 1 0.570435 0 0.097287 0.220339 0 4.039699 0 +C C77 1 0.11159611 0.11987259 0.19112918 1 0.013026 0 -0.005227 0.070641 0 3.97234 0 +C C78 1 0.97430591 0.04679476 0.18183342 1 -0.02183 0 -0.092231 -0.122103 0 3.971095 0 +C C79 1 0.82921409 0.04585035 0.11202524 1 -0.00282 0 -0.094858 -0.084743 0 4.045149 0 +O O80 1 0.09977467 0.04109548 0.37656820 1 -1.256395 0 -0.233761 -0.585552 0 2.360203 0 +O O81 1 0.44001722 0.12158575 0.55230264 1 -1.269388 0 -0.242195 -0.620293 0 2.383937 0 +O O82 1 0.60818009 0.97696306 0.63137697 1 -1.265507 0 -0.251883 -0.629197 0 2.35953 0 +O O83 1 0.94491133 0.89239400 0.44469535 1 -1.268487 0 -0.240788 -0.618699 0 2.408108 0 +O O84 1 0.94403806 0.96356650 0.61789886 1 -1.263999 0 -0.227306 -0.565687 0 2.384687 0 +O O85 1 0.61095342 0.88609760 0.46557020 1 -1.276691 0 -0.233689 -0.592339 0 2.357231 0 +O O86 1 0.44121111 0.03852332 0.38092358 1 -1.26519 0 -0.244821 -0.615156 0 2.374541 0 +O O87 1 0.10033251 0.12214971 0.54529436 1 -1.269832 0 -0.22814 -0.587405 0 2.367315 0 +O O88 1 0.76816626 0.05804810 0.47698109 1 -1.405155 0 -0.447117 -0.986589 0 2.195721 0 +O O89 1 0.27472825 0.95409480 0.52571861 1 -1.403023 0 -0.448477 -0.988108 0 2.210659 0 +O O90 1 0.04964990 0.38246183 0.05643506 1 -1.264524 0 -0.22784 -0.581282 0 2.362498 0 +O O91 1 0.36920319 0.45335958 0.89385315 1 -1.26758 0 -0.247576 -0.627244 0 2.426329 0 +O O92 1 0.52848152 0.61914866 0.93996087 1 -1.249359 0 -0.238558 -0.609732 0 2.305018 0 +O O93 1 0.88923738 0.53763344 0.12568389 1 -1.269685 0 -0.241779 -0.61118 0 2.379659 0 +O O94 1 0.86575745 0.60602934 0.95062702 1 -1.276362 0 -0.232779 -0.595636 0 2.421856 0 +O O95 1 0.55131056 0.56173707 0.12146334 1 -1.26106 0 -0.231488 -0.58705 0 2.342567 0 +O O96 1 0.38245351 0.40326920 0.07740304 1 -1.271853 0 -0.246248 -0.627749 0 2.41622 0 +O O97 1 0.02973547 0.44801289 0.88427190 1 -1.254839 0 -0.232209 -0.576456 0 2.352804 0 +O O98 1 0.70057281 0.44720757 0.98726595 1 -1.419517 0 -0.447407 -0.983007 0 2.190808 0 +O O99 1 0.20017161 0.55810933 0.02343856 1 -1.445691 0 -0.445903 -0.977107 0 2.183159 0 +O O100 1 0.59137081 0.20481262 0.69366756 1 -1.126902 0 -0.33063 -0.389863 0 2.308706 0 +O O101 1 0.56646244 0.33020924 0.81486699 1 -1.146078 0 -0.332159 -0.393452 0 2.328313 0 +O O102 1 0.09263749 0.80564796 0.31144489 1 -1.118188 0 -0.328434 -0.390161 0 2.313842 0 +O O103 1 0.07884894 0.67534569 0.19507053 1 -1.138611 0 -0.332979 -0.3957 0 2.324097 0 +O O104 1 0.45617866 0.92479052 0.78226357 1 -1.151615 0 -0.328773 -0.388666 0 2.295069 0 +O O105 1 0.41944214 0.79031980 0.89631124 1 -1.133082 0 -0.330274 -0.387648 0 2.299718 0 +O O106 1 0.60383408 0.17511930 0.30513615 1 -1.142438 0 -0.333846 -0.399391 0 2.311871 0 +O O107 1 0.56959855 0.31417735 0.19992277 1 -1.118662 0 -0.333891 -0.397255 0 2.308463 0 diff --git a/qmof_database/relaxed_structures/qmof-5b9bf09.cif b/qmof_database/relaxed_structures/qmof-5b9bf09.cif new file mode 100644 index 0000000000000000000000000000000000000000..f3cb444ef6f19435f6abece9aa9ac57a5478c816 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-5b9bf09.cif @@ -0,0 +1,133 @@ +# generated using pymatgen +data_TbH13C18N3O8 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.88647764 +_cell_length_b 10.47723160 +_cell_length_c 14.69658574 +_cell_angle_alpha 113.04299413 +_cell_angle_beta 87.07828052 +_cell_angle_gamma 96.89041149 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural TbH13C18N3O8 +_chemical_formula_sum 'Tb2 H26 C36 N6 O16' +_cell_volume 828.04475281 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Tb Tb0 1 0.38337376 0.25282443 0.51303046 1 0 2.275838 0 1.630472 0 0 2.135515 0 2.091014 0 0 2.249393 0 1.920286 0 0 1.510134 2.101733 0 2.121356 0 +Tb Tb1 1 0.61663594 0.74717888 0.48696796 1 0 2.275773 0 1.630583 0 0 2.1354 0 2.091197 0 0 2.249314 0 1.920402 0 0 1.510173 2.101622 0 2.121547 0 +H H2 1 0.86766536 0.31810081 0.47828071 1 0 0.437013 0 0.850237 0 0 0.406812 0 0.920097 0 0 0.417705 0 0.904339 0 0 0.310087 0.398837 0 0.931929 0 +H H3 1 0.13234620 0.68190229 0.52171630 1 0 0.436948 0 0.850356 0 0 0.406765 0 0.920157 0 0 0.417655 0 0.904406 0 0 0.310061 0.398796 0 0.931981 0 +H H4 1 0.74146398 0.43844837 0.47270230 1 0 0.430548 0 0.854686 0 0 0.400479 0 0.927985 0 0 0.410894 0 0.913053 0 0 0.309908 0.392885 0 0.939143 0 +H H5 1 0.25854737 0.56155233 0.52729143 1 0 0.430553 0 0.854717 0 0 0.400484 0 0.927992 0 0 0.410901 0 0.913056 0 0 0.309921 0.392886 0 0.939157 0 +H H6 1 0.12981974 0.02149830 0.58197076 1 0 0.459191 0 0.827987 0 0 0.432938 0 0.881611 0 0 0.443766 0 0.866001 0 0 0.310169 0.425589 0 0.892223 0 +H H7 1 0.87019264 0.97850162 0.41802553 1 0 0.459192 0 0.828008 0 0 0.432937 0 0.881637 0 0 0.443767 0 0.866021 0 0 0.310163 0.425586 0 0.892251 0 +H H8 1 0.39194293 0.04428245 0.60633272 1 0 0.441627 0 0.851709 0 0 0.412089 0 0.91426 0 0 0.421879 0 0.900089 0 0 0.309652 0.404894 0 0.925033 0 +H H9 1 0.60807115 0.95571868 0.39366590 1 0 0.441678 0 0.851644 0 0 0.412082 0 0.914268 0 0 0.421886 0 0.900082 0 0 0.309667 0.404889 0 0.925038 0 +H H10 1 0.51565766 0.01645419 0.16135601 1 0 0.114032 0 0.934634 0 0 0.119125 0 1.003749 0 0 0.123124 0 0.999571 0 0 0.112056 0.116125 0 1.006955 0 +H H11 1 0.48432059 0.98354856 0.83864624 1 0 0.113967 0 0.934625 0 0 0.119084 0 1.003718 0 0 0.12308 0 0.999546 0 0 0.11198 0.116084 0 1.006924 0 +H H12 1 0.36403960 0.90887673 0.98638813 1 0 0.110515 0 0.967838 0 0 0.117794 0 1.034943 0 0 0.121283 0 1.033548 0 0 0.107539 0.11544 0 1.035968 0 +H H13 1 0.63594298 0.09112894 0.01361412 1 0 0.110474 0 0.967751 0 0 0.117799 0 1.034839 0 0 0.121294 0 1.033441 0 0 0.10754 0.115455 0 1.035843 0 +H H14 1 0.83526850 0.92020661 0.25737577 1 0 0.076469 0 0.957935 0 0 0.084377 0 1.025431 0 0 0.087984 0 1.021249 0 0 0.113939 0.081849 0 1.0282 0 +H H15 1 0.16471478 0.07977956 0.74262618 1 0 0.076382 0 0.957967 0 0 0.084286 0 1.025473 0 0 0.087931 0 1.021244 0 0 0.113916 0.081763 0 1.028234 0 +H H16 1 0.60208504 0.73247738 0.98711077 1 0 0.104733 0 0.985902 0 0 0.109739 0 1.056674 0 0 0.11382 0 1.054096 0 0 0.104916 0.10707 0 1.058306 0 +H H17 1 0.39790725 0.26751552 0.01288043 1 0 0.104753 0 0.985876 0 0 0.109765 0 1.056642 0 0 0.113845 0 1.054063 0 0 0.104958 0.107097 0 1.05826 0 +H H18 1 0.42807985 0.61664278 0.81894371 1 0 0.104167 0 0.975429 0 0 0.110505 0 1.043952 0 0 0.113687 0 1.040665 0 0 0.109756 0.108333 0 1.045998 0 +H H19 1 0.57193111 0.38336836 0.18105169 1 0 0.104242 0 0.97522 0 0 0.110572 0 1.043791 0 0 0.113751 0 1.040505 0 0 0.109769 0.108413 0 1.045796 0 +H H20 1 0.07342823 0.72997388 0.70154624 1 0 0.098357 0 0.941792 0 0 0.105327 0 1.004499 0 0 0.109244 0 1.000451 0 0 0.11615 0.102751 0 1.006974 0 +H H21 1 0.92657710 0.27003288 0.29845430 1 0 0.098387 0 0.941871 0 0 0.105363 0 1.004546 0 0 0.10928 0 1.0005 0 0 0.11618 0.102784 0 1.007032 0 +H H22 1 0.55084693 0.28605518 0.78169739 1 0 0.108688 0 0.925887 0 0 0.120532 0 0.983045 0 0 0.123653 0 0.980455 0 0 0.11635 0.118399 0 0.9847 0 +H H23 1 0.44914343 0.71394056 0.21830059 1 0 0.108737 0 0.925994 0 0 0.120578 0 0.983126 0 0 0.123698 0 0.980537 0 0 0.116371 0.118443 0 0.984779 0 +H H24 1 0.62345898 0.39672747 0.96502224 1 0 0.112612 0 0.965895 0 0 0.11846 0 1.034632 0 0 0.122611 0 1.031849 0 0 0.108734 0.115587 0 1.036665 0 +H H25 1 0.37653460 0.60325947 0.03498061 1 0 0.112531 0 0.966095 0 0 0.118386 0 1.034825 0 0 0.122527 0 1.032045 0 0 0.108699 0.115513 0 1.03686 0 +H H26 1 0.24849391 0.43139191 0.73953597 1 0 0.072898 0 0.990122 0 0 0.074347 0 1.06805 0 0 0.077741 0 1.065033 0 0 0.115673 0.071134 0 1.072018 0 +H H27 1 0.75150024 0.56860849 0.26046856 1 0 0.072815 0 0.990116 0 0 0.074286 0 1.068049 0 0 0.077657 0 1.065056 0 0 0.115609 0.071069 0 1.072024 0 +C C28 1 0.25538382 0.04247440 0.32868615 1 0 0.652698 0 3.915374 0 0 0.601144 0 4.211596 0 0 0.63395 0 4.212105 0 0 0.202168 0.577914 0 4.215873 0 +C C29 1 0.74460435 0.95751550 0.67131393 1 0 0.652492 0 3.915436 0 0 0.600922 0 4.211697 0 0 0.633725 0 4.21222 0 0 0.202147 0.57768 0 4.215989 0 +C C30 1 0.18643162 0.97501070 0.22320407 1 0 -0.126006 0 3.750519 0 0 -0.09935 0 3.984329 0 0 -0.111859 0 4.008306 0 0 -0.015707 -0.090715 0 3.968 0 +C C31 1 0.81358099 0.02498150 0.77679664 1 0 -0.12595 0 3.750191 0 0 -0.099321 0 3.98408 0 0 -0.111828 0 4.008064 0 0 -0.015678 -0.090682 0 3.967757 0 +C C32 1 0.33790041 0.97178736 0.14577831 1 0 -0.001123 0 3.664468 0 0 -0.030446 0 3.916139 0 0 -0.025154 0 3.932876 0 0 -0.056941 -0.033814 0 3.905461 0 +C C33 1 0.66209022 0.02821586 0.85423230 1 0 -0.001097 0 3.664299 0 0 -0.030433 0 3.91602 0 0 -0.025144 0 3.932763 0 0 -0.056873 -0.033794 0 3.905329 0 +C C34 1 0.25536381 0.91265116 0.04931259 1 0 -0.138073 0 3.680085 0 0 -0.15562 0 3.929242 0 0 -0.163163 0 3.949626 0 0 -0.078086 -0.15131 0 3.916603 0 +C C35 1 0.74463239 0.08734888 0.95068913 1 0 -0.138125 0 3.68024 0 0 -0.155733 0 3.929406 0 0 -0.163279 0 3.949779 0 0 -0.078107 -0.151429 0 3.916774 0 +C C36 1 0.02606934 0.85564664 0.03235253 1 0 0.185287 0 3.741362 0 0 0.18328 0 3.985823 0 0 0.190364 0 4.003992 0 0 0.125084 0.178791 0 3.97411 0 +C C37 1 0.97393471 0.14435350 0.96764309 1 0 0.185495 0 3.741889 0 0 0.183548 0 3.986335 0 0 0.190627 0 4.004512 0 0 0.125194 0.17907 0 3.974615 0 +C C38 1 0.95867463 0.91751516 0.19895974 1 0 0.136302 0 3.708259 0 0 0.098342 0 3.969736 0 0 0.106404 0 3.984745 0 0 0.057071 0.093273 0 3.958987 0 +C C39 1 0.04131540 0.08247452 0.80103893 1 0 0.136528 0 3.708282 0 0 0.09857 0 3.969767 0 0 0.106605 0 3.984764 0 0 0.057108 0.093496 0 3.959026 0 +C C40 1 0.92620876 0.78940888 0.93176385 1 0 0.177046 0 3.760842 0 0 0.17701 0 4.003897 0 0 0.183963 0 4.022876 0 0 0.121782 0.172547 0 3.991187 0 +C C41 1 0.07375935 0.21057902 0.06823021 1 0 0.176964 0 3.760889 0 0 0.176791 0 4.004106 0 0 0.183748 0 4.02308 0 0 0.121516 0.172321 0 3.991397 0 +C C42 1 0.69859735 0.72848168 0.92126929 1 0 -0.141031 0 3.715131 0 0 -0.159439 0 3.963843 0 0 -0.16738 0 3.984419 0 0 -0.082504 -0.154509 0 3.950581 0 +C C43 1 0.30139151 0.27151396 0.07872730 1 0 -0.141007 0 3.714934 0 0 -0.15937 0 3.963659 0 0 -0.16731 0 3.984235 0 0 -0.082437 -0.15444 0 3.950393 0 +C C44 1 0.60405573 0.66429597 0.82790279 1 0 -0.003017 0 3.704258 0 0 -0.031591 0 3.954171 0 0 -0.026121 0 3.970934 0 0 -0.063168 -0.034972 0 3.943205 0 +C C45 1 0.39593281 0.33570628 0.17209802 1 0 -0.003177 0 3.703778 0 0 -0.031731 0 3.95367 0 0 -0.026266 0 3.970446 0 0 -0.063134 -0.035105 0 3.942707 0 +C C46 1 0.73813795 0.66294613 0.74624539 1 0 -0.132019 0 3.720575 0 0 -0.110176 0 3.9579 0 0 -0.123056 0 3.980771 0 0 -0.016279 -0.101536 0 3.942868 0 +C C47 1 0.26185355 0.33706021 0.25376593 1 0 -0.13182 0 3.720645 0 0 -0.110032 0 3.957942 0 0 -0.122916 0 3.98082 0 0 -0.016264 -0.101392 0 3.942915 0 +C C48 1 0.96364056 0.72916740 0.76361384 1 0 0.125573 0 3.668652 0 0 0.090589 0 3.931505 0 0 0.098394 0 3.946566 0 0 0.052604 0.085464 0 3.92117 0 +C C49 1 0.03637379 0.27084369 0.23639182 1 0 0.125442 0 3.668665 0 0 0.090506 0 3.931446 0 0 0.098309 0 3.946512 0 0 0.052567 0.085381 0 3.921114 0 +C C50 1 0.64576885 0.58525759 0.64441146 1 0 0.735686 0 3.817757 0 0 0.688281 0 4.102868 0 0 0.72492 0 4.095212 0 0 0.240667 0.663794 0 4.109743 0 +C C51 1 0.35423705 0.41474106 0.35558041 1 0 0.735571 0 3.818335 0 0 0.688238 0 4.103335 0 0 0.72488 0 4.09568 0 0 0.240631 0.663741 0 4.110225 0 +C C52 1 0.86565862 0.29240269 0.63770095 1 0 0.732521 0 3.843046 0 0 0.684462 0 4.129128 0 0 0.721142 0 4.12179 0 0 0.240833 0.659582 0 4.136375 0 +C C53 1 0.13434900 0.70760864 0.36230473 1 0 0.732218 0 3.842887 0 0 0.684005 0 4.129177 0 0 0.72069 0 4.12186 0 0 0.240651 0.659147 0 4.136383 0 +C C54 1 0.89726841 0.34889816 0.74656830 1 0 -0.141902 0 3.752546 0 0 -0.121498 0 3.992422 0 0 -0.134658 0 4.016041 0 0 -0.016594 -0.112819 0 3.976863 0 +C C55 1 0.10273733 0.65110191 0.25342732 1 0 -0.141798 0 3.752324 0 0 -0.12122 0 3.992056 0 0 -0.134382 0 4.015682 0 0 -0.016524 -0.112553 0 3.976494 0 +C C56 1 0.71822098 0.33893630 0.81083698 1 0 0.003732 0 3.686771 0 0 -0.024333 0 3.936699 0 0 -0.01916 0 3.954232 0 0 -0.056415 -0.027248 0 3.924537 0 +C C57 1 0.28179185 0.66106324 0.18915581 1 0 0.00355 0 3.686981 0 0 -0.024536 0 3.936862 0 0 -0.019366 0 3.954395 0 0 -0.056511 -0.027436 0 3.924691 0 +C C58 1 0.75753223 0.39920019 0.91187639 1 0 -0.129066 0 3.679691 0 0 -0.148807 0 3.930845 0 0 -0.156364 0 3.951356 0 0 -0.074621 -0.14409 0 3.917427 0 +C C59 1 0.24248014 0.60079726 0.08812550 1 0 -0.128922 0 3.67988 0 0 -0.148706 0 3.931032 0 0 -0.156252 0 3.951532 0 0 -0.074555 -0.143989 0 3.91761 0 +C C60 1 0.97546861 0.46688046 0.94639455 1 0 0.185305 0 3.74092 0 0 0.18441 0 3.983386 0 0 0.191605 0 4.001412 0 0 0.127008 0.179824 0 3.971468 0 +C C61 1 0.02452909 0.53311967 0.05360857 1 0 0.185409 0 3.740841 0 0 0.184573 0 3.983242 0 0 0.191775 0 4.001259 0 0 0.127091 0.179981 0 3.971325 0 +C C62 1 0.10813289 0.41932977 0.78802618 1 0 0.123486 0 3.712346 0 0 0.0867 0 3.976493 0 0 0.094035 0 3.99277 0 0 0.055934 0.082105 0 3.965927 0 +C C63 1 0.89186952 0.58067424 0.21197646 1 0 0.123555 0 3.712315 0 0 0.086707 0 3.976421 0 0 0.094051 0 3.992724 0 0 0.055989 0.082108 0 3.965864 0 +N N64 1 0.88039057 0.85786355 0.10700446 1 0 -0.334759 0 3.073712 0 0 -0.299381 0 3.344321 0 0 -0.311789 0 3.359595 0 0 -0.312188 -0.29116 0 3.333883 0 +N N65 1 0.11958694 0.14212717 0.89299985 1 0 -0.334933 0 3.074217 0 0 -0.299545 0 3.344772 0 0 -0.31195 0 3.360056 0 0 -0.312228 -0.291326 0 3.334335 0 +N N66 1 0.05737130 0.78989293 0.85375179 1 0 -0.333758 0 3.037342 0 0 -0.301306 0 3.308584 0 0 -0.313727 0 3.324094 0 0 -0.31203 -0.292644 0 3.297693 0 +N N67 1 0.94262557 0.21010910 0.14624970 1 0 -0.333737 0 3.036979 0 0 -0.301254 0 3.308262 0 0 -0.313673 0 3.323767 0 0 -0.31195 -0.292599 0 3.297379 0 +N N68 1 0.14872383 0.47659671 0.88485918 1 0 -0.327836 0 3.051645 0 0 -0.292497 0 3.320251 0 0 -0.304849 0 3.33551 0 0 -0.309828 -0.283802 0 3.309257 0 +N N69 1 0.85127364 0.52339975 0.11513832 1 0 -0.327868 0 3.05161 0 0 -0.292549 0 3.32024 0 0 -0.304902 0 3.335496 0 0 -0.309862 -0.283849 0 3.30924 0 +O O70 1 0.10212320 0.07747746 0.39658542 1 0 -0.6982 0 2.018536 0 0 -0.642452 0 2.254074 0 0 -0.673864 0 2.244191 0 0 -0.358012 -0.624985 0 2.260251 0 +O O71 1 0.89787103 0.92252159 0.60341606 1 0 -0.69809 0 2.018617 0 0 -0.642333 0 2.254139 0 0 -0.673755 0 2.244268 0 0 -0.357999 -0.624862 0 2.260317 0 +O O72 1 0.46783278 0.07387484 0.35261724 1 0 -0.697311 0 1.964571 0 0 -0.640194 0 2.200856 0 0 -0.671849 0 2.19022 0 0 -0.369591 -0.623093 0 2.207619 0 +O O73 1 0.53214991 0.92612064 0.64738544 1 0 -0.697306 0 1.964585 0 0 -0.640127 0 2.200798 0 0 -0.671784 0 2.190161 0 0 -0.369623 -0.62302 0 2.207563 0 +O O74 1 0.49233041 0.48341114 0.63083080 1 0 -0.730509 0 2.044946 0 0 -0.677306 0 2.298315 0 0 -0.711524 0 2.284114 0 0 -0.376826 -0.659568 0 2.305671 0 +O O75 1 0.50768325 0.51658402 0.36916921 1 0 -0.730481 0 2.045015 0 0 -0.677328 0 2.298414 0 0 -0.711509 0 2.284111 0 0 -0.376887 -0.659591 0 2.305779 0 +O O76 1 0.72961428 0.62151363 0.57436267 1 0 -0.771962 0 2.055359 0 0 -0.713437 0 2.308199 0 0 -0.748016 0 2.292511 0 0 -0.404656 -0.695633 0 2.316427 0 +O O77 1 0.27040110 0.37848896 0.42563082 1 0 -0.771951 0 2.055595 0 0 -0.713477 0 2.308428 0 0 -0.748053 0 2.292745 0 0 -0.404635 -0.695663 0 2.316653 0 +O O78 1 0.67294939 0.22772883 0.60269764 1 0 -0.733813 0 2.061539 0 0 -0.678837 0 2.320698 0 0 -0.71382 0 2.305914 0 0 -0.404518 -0.660634 0 2.328384 0 +O O79 1 0.32707771 0.77227470 0.39729885 1 0 -0.733665 0 2.061569 0 0 -0.678631 0 2.320782 0 0 -0.713626 0 2.306004 0 0 -0.404436 -0.660432 0 2.328451 0 +O O80 1 0.03064619 0.31423222 0.58343027 1 0 -0.749941 0 2.058917 0 0 -0.68954 0 2.309144 0 0 -0.724971 0 2.293531 0 0 -0.39966 -0.671521 0 2.317743 0 +O O81 1 0.96934627 0.68577964 0.41657546 1 0 -0.749824 0 2.058823 0 0 -0.689435 0 2.309203 0 0 -0.724848 0 2.29352 0 0 -0.399648 -0.671427 0 2.317802 0 +O O82 1 0.73293944 0.33591288 0.44921899 1 0 -0.879807 0 1.899671 0 0 -0.83393 0 2.101597 0 0 -0.860514 0 2.065463 0 0 -0.626157 -0.820552 0 2.123555 0 +O O83 1 0.26706966 0.66408708 0.55077661 1 0 -0.879739 0 1.899799 0 0 -0.833863 0 2.10166 0 0 -0.860454 0 2.065524 0 0 -0.626128 -0.820489 0 2.123614 0 +O O84 1 0.27424120 0.08097257 0.58078944 1 0 -0.934151 0 1.872837 0 0 -0.892083 0 2.076413 0 0 -0.919712 0 2.039553 0 0 -0.644416 -0.879298 0 2.099333 0 +O O85 1 0.72577139 0.91902974 0.41921013 1 0 -0.934206 0 1.872749 0 0 -0.892054 0 2.076434 0 0 -0.919711 0 2.039536 0 0 -0.644444 -0.879265 0 2.099354 0 diff --git a/qmof_database/relaxed_structures/qmof-5e4e81a.cif b/qmof_database/relaxed_structures/qmof-5e4e81a.cif new file mode 100644 index 0000000000000000000000000000000000000000..b663734670c0c420188bfe05f98c2b100c6f4212 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-5e4e81a.cif @@ -0,0 +1,345 @@ +# generated using pymatgen +data_AgH12C17N7O2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.79681083 +_cell_length_b 22.41664360 +_cell_length_c 22.41807166 +_cell_angle_alpha 88.27031109 +_cell_angle_beta 79.98441387 +_cell_angle_gamma 79.98532685 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AgH12C17N7O2 +_chemical_formula_sum 'Ag8 H96 C136 N56 O16' +_cell_volume 3799.69100665 +_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 +Ag Ag0 1 0.09214163 0.50851801 0.11954170 1 0.565921 0 0.428733 0.253103 0 2.070651 0 +Ag Ag1 1 0.72029969 0.99150305 0.38043196 1 0.564884 0 0.428826 0.253688 0 2.070359 0 +Ag Ag2 1 0.10068226 0.11949462 0.99149147 1 0.56688 0 0.429196 0.254351 0 2.071459 0 +Ag Ag3 1 0.21157029 0.38049233 0.50844057 1 0.565314 0 0.428903 0.254714 0 2.0701 0 +Ag Ag4 1 0.90785429 0.49147954 0.88045389 1 0.565911 0 0.428738 0.253188 0 2.070571 0 +Ag Ag5 1 0.27968903 0.00849495 0.61956792 1 0.564746 0 0.428836 0.253689 0 2.070355 0 +Ag Ag6 1 0.89932242 0.88050927 0.00850776 1 0.566916 0 0.429193 0.254318 0 2.071589 0 +Ag Ag7 1 0.78842539 0.61950612 0.49156122 1 0.565326 0 0.428876 0.254655 0 2.070093 0 +H H8 1 0.07915429 0.53235066 0.27423613 1 0.115747 0 0.111835 0.129316 0 1.014419 0 +H H9 1 0.90193274 0.53514048 0.37698282 1 0.07768 0 0.117204 0.086522 0 0.990551 0 +H H10 1 0.96604979 0.71097731 0.40643732 1 0.107159 0 0.115413 0.091691 0 0.998791 0 +H H11 1 0.14622110 0.71710117 0.30410884 1 0.168735 0 0.10929 0.118195 0 1.050739 0 +H H12 1 0.37881247 0.62893676 0.01712595 1 0.076643 0 0.113623 0.119276 0 1.008087 0 +H H13 1 0.58123767 0.57991531 0.92648226 1 0.089555 0 0.111467 0.07574 0 1.021443 0 +H H14 1 0.87827427 0.46654960 0.03463727 1 0.128517 0 0.112421 0.085053 0 1.017956 0 +H H15 1 0.69213421 0.50994207 0.12827281 1 0.107903 0 0.107587 0.120827 0 1.02322 0 +H H16 1 0.28773905 0.38894489 0.17779180 1 0.108575 0 0.118654 0.09277 0 0.989829 0 +H H17 1 0.48350392 0.35377295 0.25455568 1 0.091352 0 0.117262 0.123808 0 0.972728 0 +H H18 1 0.61930743 0.43093439 0.30096210 1 0.079639 0 0.114096 0.109705 0 0.976791 0 +H H19 1 0.54614782 0.54072370 0.27086088 1 0.148901 0 0.108766 0.120947 0 1.042062 0 +H H20 1 0.88547428 0.96770268 0.22573979 1 0.104683 0 0.112252 0.128974 0 1.014385 0 +H H21 1 0.81396338 0.96485997 0.12295662 1 0.08694 0 0.117703 0.087745 0 0.989701 0 +H H22 1 0.08340424 0.78899411 0.09362409 1 0.132519 0 0.115014 0.092024 0 0.997967 0 +H H23 1 0.16764221 0.78302007 0.19591412 1 0.16765 0 0.109437 0.117999 0 1.05006 0 +H H24 1 0.02493918 0.87100878 0.48285721 1 0.071093 0 0.113037 0.118419 0 1.008335 0 +H H25 1 0.08774666 0.91997188 0.57354965 1 0.086487 0 0.111083 0.075969 0 1.02189 0 +H H26 1 0.37937872 0.03343956 0.46543927 1 0.115512 0 0.111919 0.084346 0 1.019236 0 +H H27 1 0.33035137 0.99003657 0.37178839 1 0.092556 0 0.107179 0.120744 0 1.023391 0 +H H28 1 0.85447254 0.11108721 0.32195467 1 0.110468 0 0.118896 0.092023 0 0.989226 0 +H H29 1 0.09173449 0.14625101 0.24514543 1 0.090495 0 0.117425 0.123049 0 0.972985 0 +H H30 1 0.35139252 0.06908671 0.19890782 1 0.09602 0 0.115089 0.110289 0 0.978655 0 +H H31 1 0.35806768 0.95933276 0.22913775 1 0.126366 0 0.110078 0.122413 0 1.039901 0 +H H32 1 0.11177204 0.27422129 0.96760661 1 0.135195 0 0.11178 0.129172 0 1.01469 0 +H H33 1 0.93734208 0.37697436 0.96484339 1 0.077654 0 0.116518 0.086628 0 0.99021 0 +H H34 1 0.17694989 0.40636653 0.78895044 1 0.105078 0 0.114907 0.091451 0 0.999099 0 +H H35 1 0.36375756 0.30413673 0.78292067 1 0.180737 0 0.109322 0.117593 0 1.05025 0 +H H36 1 0.50791982 0.01713271 0.87094574 1 0.07481 0 0.113505 0.119005 0 1.010078 0 +H H37 1 0.66133112 0.92644168 0.91994742 1 0.087939 0 0.110708 0.075882 0 1.021098 0 +H H38 1 0.84447197 0.03459547 0.03348503 1 0.110852 0 0.112297 0.084773 0 1.0197 0 +H H39 1 0.70182754 0.12825015 0.99005812 1 0.122026 0 0.107262 0.120336 0 1.024301 0 +H H40 1 0.17639894 0.17794910 0.11098053 1 0.111012 0 0.119331 0.092799 0 0.988915 0 +H H41 1 0.33698220 0.25471473 0.14615454 1 0.089466 0 0.117558 0.123213 0 0.973688 0 +H H42 1 0.55030402 0.30101354 0.06898726 1 0.101608 0 0.115914 0.11213 0 0.976937 0 +H H43 1 0.58709551 0.27079672 0.95922146 1 0.144295 0 0.10936 0.122181 0 1.041103 0 +H H44 1 0.35400577 0.22573225 0.53232879 1 0.11134 0 0.112265 0.128832 0 1.014872 0 +H H45 1 0.27953989 0.12299924 0.53505471 1 0.087856 0 0.116971 0.087448 0 0.989577 0 +H H46 1 0.37179733 0.09368040 0.71105950 1 0.106616 0 0.115495 0.091748 0 0.998989 0 +H H47 1 0.45046457 0.19587734 0.71711173 1 0.171957 0 0.109637 0.117125 0 1.049688 0 +H H48 1 0.39535855 0.48303635 0.62887031 1 0.080209 0 0.113216 0.119012 0 1.00834 0 +H H49 1 0.50751174 0.57363071 0.57988667 1 0.095497 0 0.1107 0.075621 0 1.022277 0 +H H50 1 0.91285314 0.46536600 0.46663968 1 0.131109 0 0.111816 0.084587 0 1.018549 0 +H H51 1 0.82005035 0.37176355 0.51008289 1 0.133353 0 0.107125 0.120503 0 1.023044 0 +H H52 1 0.46551306 0.32207900 0.38901231 1 0.113236 0 0.1192 0.092107 0 0.990251 0 +H H53 1 0.73802426 0.24530464 0.35384830 1 0.090652 0 0.11759 0.123438 0 0.973575 0 +H H54 1 0.92039677 0.19901520 0.43100949 1 0.092703 0 0.115407 0.111248 0 0.976084 0 +H H55 1 0.81722774 0.22920557 0.54077025 1 0.133993 0 0.109421 0.122433 0 1.040922 0 +H H56 1 0.92083985 0.46764960 0.72576371 1 0.115822 0 0.111872 0.129365 0 1.014391 0 +H H57 1 0.09805896 0.46485978 0.62301685 1 0.07767 0 0.117202 0.086526 0 0.990571 0 +H H58 1 0.03394567 0.28902250 0.59356402 1 0.107183 0 0.11542 0.091703 0 0.998773 0 +H H59 1 0.85377612 0.28289909 0.69589310 1 0.168723 0 0.109281 0.118178 0 1.050742 0 +H H60 1 0.62119235 0.37106350 0.98287365 1 0.076573 0 0.113649 0.11929 0 1.008055 0 +H H61 1 0.41876294 0.42008360 0.07351701 1 0.089597 0 0.111481 0.075756 0 1.021436 0 +H H62 1 0.12172354 0.53344976 0.96536325 1 0.128456 0 0.112398 0.08502 0 1.017935 0 +H H63 1 0.30786857 0.49005955 0.87172813 1 0.10794 0 0.107581 0.120829 0 1.02323 0 +H H64 1 0.71226056 0.61105447 0.82220695 1 0.108118 0 0.118662 0.092797 0 0.989784 0 +H H65 1 0.51649660 0.64622640 0.74544218 1 0.091337 0 0.117271 0.123772 0 0.972734 0 +H H66 1 0.38069264 0.56906497 0.69903620 1 0.079602 0 0.114095 0.109752 0 0.976817 0 +H H67 1 0.45385293 0.45927611 0.72913653 1 0.149007 0 0.108746 0.120916 0 1.042106 0 +H H68 1 0.11452642 0.03229668 0.77426045 1 0.104677 0 0.112238 0.128957 0 1.014369 0 +H H69 1 0.18603710 0.03514165 0.87704273 1 0.086962 0 0.117701 0.087753 0 0.989758 0 +H H70 1 0.91660217 0.21100661 0.90637372 1 0.132571 0 0.11506 0.09209 0 0.997999 0 +H H71 1 0.83235849 0.21698110 0.80408523 1 0.167577 0 0.109438 0.117995 0 1.050089 0 +H H72 1 0.97506677 0.12899194 0.51714105 1 0.070714 0 0.113036 0.118405 0 1.00842 0 +H H73 1 0.91225640 0.08002974 0.42644845 1 0.086532 0 0.111045 0.075898 0 1.021959 0 +H H74 1 0.62061737 0.96656251 0.53455647 1 0.115519 0 0.111899 0.084329 0 1.019205 0 +H H75 1 0.66964784 0.00996505 0.62820707 1 0.09272 0 0.107143 0.120679 0 1.023537 0 +H H76 1 0.14552260 0.88891350 0.67804525 1 0.110518 0 0.118906 0.092007 0 0.98927 0 +H H77 1 0.90826178 0.85374925 0.75485360 1 0.090519 0 0.117408 0.123022 0 0.973025 0 +H H78 1 0.64860515 0.93091355 0.80109368 1 0.095982 0 0.115045 0.110225 0 0.978684 0 +H H79 1 0.64193379 0.04066750 0.77086257 1 0.126434 0 0.110084 0.12243 0 1.039972 0 +H H80 1 0.88823220 0.72577671 0.03238955 1 0.13514 0 0.111789 0.129144 0 1.014664 0 +H H81 1 0.06266039 0.62302318 0.03515216 1 0.07752 0 0.11653 0.086604 0 0.990212 0 +H H82 1 0.82305823 0.59363011 0.21104640 1 0.105346 0 0.114869 0.091436 0 0.99916 0 +H H83 1 0.63624907 0.69586173 0.21707803 1 0.180846 0 0.109313 0.117547 0 1.050171 0 +H H84 1 0.49207686 0.98286710 0.12905568 1 0.074862 0 0.113529 0.11901 0 1.010072 0 +H H85 1 0.33866465 0.07355813 0.08005489 1 0.087914 0 0.110685 0.075872 0 1.021124 0 +H H86 1 0.15552615 0.96540480 0.96651602 1 0.110881 0 0.112277 0.084752 0 1.019661 0 +H H87 1 0.29817538 0.87175056 0.00994184 1 0.12208 0 0.107263 0.120331 0 1.024329 0 +H H88 1 0.82360325 0.82205026 0.88901696 1 0.110986 0 0.119303 0.092766 0 0.988983 0 +H H89 1 0.66302656 0.74528282 0.85384381 1 0.08954 0 0.117548 0.123154 0 0.973773 0 +H H90 1 0.44970039 0.69898537 0.93101084 1 0.101652 0 0.11594 0.112218 0 0.976894 0 +H H91 1 0.41290624 0.72920264 0.04077647 1 0.144358 0 0.109342 0.122097 0 1.04112 0 +H H92 1 0.64599973 0.77426484 0.46767170 1 0.111541 0 0.11226 0.128848 0 1.014872 0 +H H93 1 0.72046081 0.87699921 0.46494598 1 0.08785 0 0.116974 0.087491 0 0.989561 0 +H H94 1 0.62820161 0.90631670 0.28894103 1 0.106684 0 0.115491 0.09179 0 0.998978 0 +H H95 1 0.54954780 0.80411885 0.28289014 1 0.172065 0 0.109623 0.11712 0 1.049642 0 +H H96 1 0.60463781 0.51696437 0.37112970 1 0.080247 0 0.113221 0.119043 0 1.008292 0 +H H97 1 0.49249081 0.42636865 0.42011560 1 0.095537 0 0.110691 0.075667 0 1.022251 0 +H H98 1 0.08714494 0.53463472 0.53336377 1 0.131035 0 0.111823 0.084559 0 1.018518 0 +H H99 1 0.17994913 0.62823581 0.48991728 1 0.13338 0 0.107136 0.120531 0 1.023029 0 +H H100 1 0.53448683 0.67792081 0.61098980 1 0.113236 0 0.119211 0.092091 0 0.990224 0 +H H101 1 0.26197852 0.75469607 0.64615308 1 0.090369 0 0.117634 0.123494 0 0.973668 0 +H H102 1 0.07960678 0.80098461 0.56899286 1 0.092693 0 0.115461 0.111304 0 0.976076 0 +H H103 1 0.18276839 0.77079379 0.45923064 1 0.134002 0 0.109421 0.122399 0 1.040913 0 +C C104 1 0.06294390 0.57261775 0.30207742 1 0.014723 0 -0.078055 -0.159166 0 3.918757 0 +C C105 1 0.96078525 0.57426147 0.35951833 1 0.506315 0 0.04286 0.093815 0 3.953204 0 +C C106 1 0.99522467 0.67249404 0.37550936 1 0.454854 0 0.040641 0.087023 0 3.936105 0 +C C107 1 0.09756434 0.67537173 0.31869371 1 -0.024999 0 -0.073771 -0.135958 0 3.901897 0 +C C108 1 0.13462631 0.62420473 0.28111616 1 -0.030165 0 0.015324 0.065585 0 4.006663 0 +C C109 1 0.23783545 0.62794785 0.22078346 1 0.937678 0 0.229216 0.22267 0 3.982015 0 +C C110 1 0.40166150 0.60502476 0.13207310 1 0.948387 0 0.221305 0.209557 0 4.022315 0 +C C111 1 0.51822405 0.57383238 0.08037141 1 -0.04912 0 0.012512 0.0655 0 4.014455 0 +C C112 1 0.48971036 0.59345447 0.02230741 1 0.041454 0 -0.079239 -0.158972 0 3.947185 0 +C C113 1 0.60182151 0.56624388 0.97213489 1 0.475214 0 0.039527 0.094569 0 3.961055 0 +C C114 1 0.76607370 0.50255337 0.03175758 1 0.465258 0 0.040521 0.081134 0 3.96763 0 +C C115 1 0.65962552 0.52687606 0.08485862 1 0.00111 0 -0.084223 -0.159712 0 3.933412 0 +C C116 1 0.38847199 0.51896718 0.20725859 1 0.82231 0 0.215526 0.297241 0 4.024464 0 +C C117 1 0.35197340 0.42038014 0.19878088 1 0.486876 0 0.051524 0.106571 0 3.93455 0 +C C118 1 0.45789152 0.40147385 0.24221360 1 -0.044523 0 -0.074535 -0.124353 0 3.956972 0 +C C119 1 0.53081485 0.44444401 0.26856310 1 0.037602 0 -0.052843 0.008247 0 3.953788 0 +C C120 1 0.49403558 0.50505341 0.25145792 1 0.031273 0 -0.076726 -0.186652 0 3.927757 0 +C C121 1 0.93747087 0.92744060 0.19790705 1 0.034493 0 -0.077034 -0.156614 0 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-0.670724 0 -0.215328 -0.239161 0 3.22614 0 +N N292 1 0.46558092 0.68777379 0.41939377 1 -1.244123 0 -0.209569 -0.13637 0 3.701158 0 +N N293 1 0.28481341 0.47608340 0.47838359 1 -1.162133 0 -0.331887 -0.214908 0 3.523907 0 +N N294 1 0.50028296 0.68076778 0.52158518 1 -1.188258 0 -0.326116 -0.285775 0 3.495391 0 +N N295 1 0.90539638 0.68854174 0.58433290 1 0.465484 0 -0.092396 0.162193 0 3.579314 0 +O O296 1 0.90234137 0.46493902 0.21525279 1 -0.614815 0 -0.216667 -0.400716 0 2.208606 0 +O O297 1 0.98688996 0.41211586 0.13368315 1 -0.614739 0 -0.232383 -0.398657 0 2.230693 0 +O O298 1 0.58252690 0.03504895 0.28470832 1 -0.6112 0 -0.217276 -0.400624 0 2.2092 0 +O O299 1 0.53331042 0.08793058 0.36622338 1 -0.624227 0 -0.232516 -0.397991 0 2.228769 0 +O O300 1 0.86737110 0.21531562 0.03515040 1 -0.612544 0 -0.217745 -0.402427 0 2.209323 0 +O O301 1 0.89943302 0.13367456 0.08785075 1 -0.625682 0 -0.233686 -0.398865 0 2.231823 0 +O O302 1 0.11748686 0.28470731 0.46499055 1 -0.616863 0 -0.218627 -0.402812 0 2.208644 0 +O O303 1 0.12014482 0.36628089 0.41216363 1 -0.620804 0 -0.234291 -0.399771 0 2.230201 0 +O O304 1 0.09765141 0.53506486 0.78474661 1 -0.614635 0 -0.216729 -0.400759 0 2.208736 0 +O O305 1 0.01311137 0.58788440 0.86631860 1 -0.614364 0 -0.232396 -0.398712 0 2.230646 0 +O O306 1 0.41748313 0.96495176 0.71528593 1 -0.611601 0 -0.217227 -0.400549 0 2.209332 0 +O O307 1 0.46668527 0.91206561 0.63377309 1 -0.623767 0 -0.232485 -0.398001 0 2.22892 0 +O O308 1 0.13263137 0.78468600 0.96484957 1 -0.61271 0 -0.217766 -0.402385 0 2.209419 0 +O O309 1 0.10056781 0.86632887 0.91215249 1 -0.625802 0 -0.233647 -0.398775 0 2.23207 0 +O O310 1 0.88251620 0.71528797 0.53501067 1 -0.616599 0 -0.218628 -0.402836 0 2.208731 0 +O O311 1 0.87985950 0.63371620 0.58784059 1 -0.620979 0 -0.234211 -0.399634 0 2.230306 0 diff --git a/qmof_database/relaxed_structures/qmof-6204da9.cif b/qmof_database/relaxed_structures/qmof-6204da9.cif new file mode 100644 index 0000000000000000000000000000000000000000..d8746511b6e45c59bd16da482d580319af185513 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-6204da9.cif @@ -0,0 +1,202 @@ +# generated using pymatgen +data_Cd3H60C70S2(N9O8)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.23994645 +_cell_length_b 13.46177018 +_cell_length_c 15.94970247 +_cell_angle_alpha 107.37582099 +_cell_angle_beta 99.43185851 +_cell_angle_gamma 97.33559936 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cd3H60C70S2(N9O8)2 +_chemical_formula_sum 'Cd3 H60 C70 S2 N18 O16' +_cell_volume 2033.18243368 +_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 +Cd Cd0 1 0.67091295 0.10202543 0.55079402 1 1.28914 0 0.779536 0.880232 0 2.237174 0 +Cd Cd1 1 0.32907967 0.89796321 0.44920170 1 1.288971 0 0.779487 0.880136 0 2.237364 0 +Cd Cd2 1 0.50000152 0.49999714 0.99999844 1 1.333718 0 0.809047 0.962644 0 2.254508 0 +H H3 1 0.15424252 0.09783085 0.54777119 1 0.136931 0 0.110396 0.129559 0 1.025416 0 +H H4 1 0.84575208 0.90216170 0.45223014 1 0.136913 0 0.110389 0.129554 0 1.025449 0 +H H5 1 0.45885365 0.37983687 0.68192210 1 0.151249 0 0.112456 0.127472 0 0.993186 0 +H H6 1 0.54114364 0.62015499 0.31806992 1 0.15104 0 0.112454 0.127545 0 0.993173 0 +H H7 1 0.04806237 0.37832799 0.71382942 1 0.139839 0 0.108807 0.115713 0 1.02801 0 +H H8 1 0.95193664 0.62167098 0.28616651 1 0.139935 0 0.108822 0.115698 0 1.028075 0 +H H9 1 0.63130504 0.27881618 0.46169332 1 0.115807 0 0.125342 0.105162 0 0.97475 0 +H H10 1 0.36869064 0.72118119 0.53830373 1 0.115774 0 0.125329 0.105165 0 0.974757 0 +H H11 1 0.62724095 0.31310903 0.31376072 1 0.15481 0 0.113175 0.139139 0 1.016631 0 +H H12 1 0.37276045 0.68689149 0.68623836 1 0.154844 0 0.113187 0.139158 0 1.01665 0 +H H13 1 0.69224862 0.99374802 0.20222688 1 0.091691 0 0.104314 0.105236 0 1.043 0 +H H14 1 0.30775710 0.00625411 0.79777116 1 0.091702 0 0.104339 0.105245 0 1.042989 0 +H H15 1 0.69729946 0.97409372 0.35483366 1 0.122749 0 0.11486 0.086027 0 1.020514 0 +H H16 1 0.30270309 0.02590763 0.64516386 1 0.121996 0 0.114889 0.086088 0 1.020467 0 +H H17 1 0.64145344 0.24950365 0.15518690 1 0.134187 0 0.117545 0.08836 0 1.025053 0 +H H18 1 0.35855304 0.75050164 0.84481330 1 0.134385 0 0.117537 0.088359 0 1.025123 0 +H H19 1 0.66330841 0.96460457 0.95088436 1 0.096795 0 0.111843 0.072142 0 1.029297 0 +H H20 1 0.33669114 0.03540072 0.04911515 1 0.096702 0 0.11187 0.072146 0 1.029319 0 +H H21 1 0.60144671 0.21058731 0.89003855 1 0.113348 0 0.107201 0.112558 0 1.032179 0 +H H22 1 0.39855778 0.78941800 0.10996020 1 0.111306 0 0.107185 0.112583 0 1.03215 0 +H H23 1 0.60449303 0.22298844 0.73583385 1 0.111364 0 0.122619 0.102803 0 0.996295 0 +H H24 1 0.39550616 0.77701135 0.26416105 1 0.111439 0 0.122652 0.102888 0 0.996284 0 +H H25 1 0.69204294 0.92247846 0.64522253 1 0.11031 0 0.122673 0.099436 0 0.982093 0 +H H26 1 0.30795968 0.07752281 0.35478063 1 0.110311 0 0.122689 0.099449 0 0.982025 0 +H H27 1 0.70187739 0.89978562 0.79633004 1 0.106499 0 0.111548 0.118638 0 0.998887 0 +H H28 1 0.29812343 0.10021645 0.20367315 1 0.106817 0 0.11157 0.118682 0 0.998884 0 +H H29 1 0.42157703 0.35474688 0.11264146 1 0.157881 0 0.11862 0.10317 0 1.027193 0 +H H30 1 0.57842207 0.64525200 0.88736259 1 0.157889 0 0.118621 0.103159 0 1.027205 0 +H H31 1 0.24084192 0.20400069 0.10073169 1 0.106745 0 0.113299 0.118588 0 1.00901 0 +H H32 1 0.75915577 0.79600056 0.89927347 1 0.106792 0 0.113281 0.118542 0 1.008943 0 +H H33 1 0.14948793 0.13936321 0.81310696 1 0.083511 0 0.117596 0.130524 0 0.983867 0 +H H34 1 0.85050706 0.86063483 0.18689961 1 0.083471 0 0.117636 0.130544 0 0.983767 0 +H H35 1 0.33071907 0.29533787 0.83653765 1 0.121539 0 0.118204 0.093676 0 1.012927 0 +H H36 1 0.66927369 0.70465944 0.16346349 1 0.120948 0 0.118199 0.093636 0 1.013002 0 +H H37 1 0.00719402 0.03430808 0.87600411 1 0.16012 0 0.118083 0.079548 0 1.059519 0 +H H38 1 0.99279734 0.96569550 0.12400417 1 0.160165 0 0.118054 0.079522 0 1.059563 0 +H H39 1 0.24867888 0.61136036 0.97452274 1 0.139206 0 0.120585 0.049682 0 1.038785 0 +H H40 1 0.75131643 0.38863150 0.02546970 1 0.139248 0 0.120568 0.049627 0 1.038812 0 +H H41 1 0.93620916 0.62692534 0.00577616 1 0.06876 0 0.102766 0.119845 0 0.999189 0 +H H42 1 0.06379121 0.37307523 0.99421969 1 0.068731 0 0.102801 0.119934 0 0.999225 0 +H H43 1 0.04412929 0.75125354 0.06841674 1 0.053586 0 0.098844 0.112986 0 1.009189 0 +H H44 1 0.95587095 0.24874617 0.93158452 1 0.053558 0 0.09885 0.113005 0 1.009203 0 +H H45 1 0.07214222 0.67581252 0.96201753 1 0.068902 0 0.113356 0.133039 0 0.989517 0 +H H46 1 0.92786069 0.32419435 0.03798335 1 0.068956 0 0.113376 0.133101 0 0.9895 0 +H H47 1 0.00027778 0.55486644 0.13579132 1 0.053087 0 0.103746 0.120613 0 0.999267 0 +H H48 1 0.99972479 0.44513489 0.86420746 1 0.053047 0 0.103752 0.120635 0 0.999261 0 +H H49 1 0.17635171 0.55700727 0.17243370 1 0.111109 0 0.116192 0.142275 0 0.977186 0 +H H50 1 0.82364965 0.44299329 0.82756287 1 0.110985 0 0.116159 0.142252 0 0.977152 0 +H H51 1 0.11150003 0.67639918 0.20317206 1 0.117758 0 0.105124 0.132973 0 1.01234 0 +H H52 1 0.88850468 0.32360298 0.79682464 1 0.117724 0 0.105122 0.132945 0 1.012394 0 +H H53 1 0.03426381 0.06501903 0.38226373 1 0.093959 0 0.111201 0.092039 0 1.007097 0 +H H54 1 0.96573500 0.93498700 0.61774091 1 0.093912 0 0.111189 0.092041 0 1.007104 0 +H H55 1 0.96912029 0.46188248 0.35721716 1 0.101559 0 0.117544 0.092303 0 0.999987 0 +H H56 1 0.03088125 0.53812281 0.64278317 1 0.101661 0 0.117582 0.092392 0 0.999908 0 +H H57 1 0.97854256 0.32333859 0.22256024 1 0.110378 0 0.107503 0.128652 0 1.006034 0 +H H58 1 0.02147243 0.67666906 0.77744330 1 0.110377 0 0.107481 0.128583 0 1.006016 0 +H H59 1 0.00299910 0.13757152 0.14539734 1 0.048977 0 0.09776 0.05467 0 1.072335 0 +H H60 1 0.99702205 0.86243688 0.85460953 1 0.048998 0 0.09777 0.054691 0 1.072447 0 +H H61 1 0.01870286 0.25032617 0.46984255 1 0.086364 0 0.105533 0.113753 0 1.040745 0 +H H62 1 0.98129019 0.74968065 0.53016110 1 0.086459 0 0.105511 0.113786 0 1.040676 0 +C C63 1 0.08786997 0.23212877 0.63051939 1 0.02954 0 -0.018631 -0.023636 0 3.972152 0 +C C64 1 0.91212814 0.76786619 0.36947979 1 0.029816 0 -0.01862 -0.023652 0 3.972264 0 +C C65 1 0.18435269 0.17972687 0.59253437 1 -0.087544 0 -0.075097 -0.115372 0 3.906798 0 +C C66 1 0.81564091 0.82026569 0.40746499 1 -0.087599 0 -0.075114 -0.115357 0 3.90681 0 +C C67 1 0.31749368 0.23366772 0.61021645 1 -0.014575 0 -0.021596 -0.037105 0 3.977001 0 +C C68 1 0.68250186 0.76632489 0.38977998 1 -0.014011 0 -0.021643 -0.037143 0 3.977052 0 +C C69 1 0.35485978 0.33892237 0.66808796 1 -0.026179 0 -0.074369 -0.096548 0 3.925209 0 +C C70 1 0.64514028 0.66106871 0.33190350 1 -0.025804 0 -0.074294 -0.096668 0 3.925486 0 +C C71 1 0.25818992 0.38966225 0.70662821 1 -0.191029 0 -0.020871 -0.088003 0 3.997508 0 +C C72 1 0.74181006 0.61033675 0.29336594 1 -0.191298 0 -0.020948 -0.088043 0 3.997684 0 +C C73 1 0.12477909 0.33772632 0.68682463 1 -0.078563 0 -0.073832 -0.102509 0 3.955176 0 +C C74 1 0.87522090 0.66227266 0.31317077 1 -0.078715 0 -0.073774 -0.10231 0 3.95516 0 +C C75 1 0.94244710 0.17911740 0.60853239 1 1.564254 0 0.180663 0.538623 0 4.263382 0 +C C76 1 0.05755141 0.82087912 0.39146974 1 1.564186 0 0.180713 0.53847 0 4.263491 0 +C C77 1 0.42321143 0.18010501 0.56962813 1 1.577038 0 0.198122 0.567044 0 4.239362 0 +C C78 1 0.57678501 0.81988278 0.43037214 1 1.576299 0 0.19818 0.566961 0 4.239396 0 +C C79 1 0.64516855 0.21855368 0.40224433 1 0.479258 0 0.054719 0.100256 0 3.931666 0 +C C80 1 0.35482789 0.78144686 0.59775363 1 0.479236 0 0.054744 0.100235 0 3.93173 0 +C C81 1 0.64243381 0.23688039 0.32062458 1 -0.037701 0 -0.073268 -0.159043 0 3.888154 0 +C C82 1 0.35756797 0.76312173 0.67937495 1 -0.036743 0 -0.073254 -0.158995 0 3.88812 0 +C C83 1 0.65864815 0.15503290 0.24651387 1 -0.013742 0 0.009046 0.103607 0 4.002263 0 +C C84 1 0.34135518 0.84497160 0.75348581 1 -0.014608 0 0.009052 0.103619 0 4.002247 0 +C C85 1 0.67901828 0.05843735 0.25840855 1 -0.048733 0 -0.078176 -0.15621 0 3.939387 0 +C C86 1 0.32098565 0.94156557 0.74159015 1 -0.048754 0 -0.078188 -0.156214 0 3.939417 0 +C C87 1 0.68150337 0.04731469 0.34213175 1 0.478541 0 0.046342 0.093442 0 3.956434 0 +C C88 1 0.31849900 0.95268585 0.65786617 1 0.479151 0 0.046273 0.093374 0 3.956503 0 +C C89 1 0.65332746 0.17130398 0.15969064 1 0.625279 0 0.081454 0.061604 0 3.876753 0 +C C90 1 0.34667549 0.82869892 0.84030922 1 0.625233 0 0.081501 0.061619 0 3.876949 0 +C C91 1 0.65731023 0.04273784 0.94406853 1 0.659156 0 0.073944 0.055516 0 3.926418 0 +C C92 1 0.34269328 0.95726745 0.05593074 1 0.658983 0 0.073869 0.055425 0 3.926447 0 +C C93 1 0.65288610 0.05429298 0.85579233 1 -0.004633 0 0.008358 0.104778 0 4.009863 0 +C C94 1 0.34711543 0.94571231 0.14420738 1 -0.004222 0 0.008367 0.104868 0 4.009842 0 +C C95 1 0.62421029 0.14620846 0.83774628 1 -0.036833 0 -0.078572 -0.158514 0 3.921283 0 +C C96 1 0.37579284 0.85379524 0.16225317 1 -0.035075 0 -0.078507 -0.158494 0 3.921348 0 +C C97 1 0.62402785 0.15267154 0.75263908 1 0.447985 0 0.045815 0.087717 0 3.941218 0 +C C98 1 0.37597115 0.84732743 0.24735684 1 0.44789 0 0.045697 0.087491 0 3.941344 0 +C C99 1 0.67375926 0.98446144 0.70170338 1 0.544988 0 0.055147 0.10502 0 3.939831 0 +C C100 1 0.32624159 0.01553669 0.29829689 1 0.545063 0 0.055115 0.105031 0 3.939807 0 +C C101 1 0.67783753 0.97216883 0.78562057 1 -0.06012 0 -0.074308 -0.162402 0 3.9332 0 +C C102 1 0.32216443 0.02783407 0.21437919 1 -0.060554 0 -0.074332 -0.162508 0 3.933189 0 +C C103 1 0.35933147 0.30479331 0.04749145 1 0.464709 0 0.049613 0.09617 0 3.930708 0 +C C104 1 0.64066880 0.69520637 0.95251168 1 0.464765 0 0.049682 0.09629 0 3.930679 0 +C C105 1 0.26022297 0.22053324 0.04064364 1 -0.035902 0 -0.073109 -0.155098 0 3.914062 0 +C C106 1 0.73977456 0.77946719 0.95936317 1 -0.036253 0 -0.073091 -0.155037 0 3.914138 0 +C C107 1 0.18175608 0.15888401 0.95559563 1 -0.034786 0 0.012581 0.102519 0 4.019879 0 +C C108 1 0.81824026 0.84111563 0.04441023 1 -0.034714 0 0.012624 0.102572 0 4.020026 0 +C C109 1 0.20860303 0.18477633 0.88030515 1 0.027325 0 -0.071854 -0.16172 0 3.904232 0 +C C110 1 0.79139290 0.81522176 0.11969838 1 0.027256 0 -0.071953 -0.161828 0 3.904136 0 +C C111 1 0.30942299 0.27074375 0.89287187 1 0.462975 0 0.051187 0.103807 0 3.935167 0 +C C112 1 0.69057259 0.72925273 0.10713247 1 0.463451 0 0.051161 0.103874 0 3.935021 0 +C C113 1 0.07193908 0.07218128 0.94364622 1 0.590199 0 0.082601 0.0534 0 3.881706 0 +C C114 1 0.92805684 0.92782075 0.05636023 1 0.590912 0 0.082597 0.053379 0 3.881698 0 +C C115 1 0.24095125 0.59457573 0.03730265 1 1.336168 0 0.165774 0.284129 0 4.114251 0 +C C116 1 0.75904816 0.40542089 0.96269082 1 1.336062 0 0.165726 0.284163 0 4.114313 0 +C C117 1 0.04054550 0.67071595 0.02333309 1 0.272989 0 -0.130368 -0.281226 0 3.916232 0 +C C118 1 0.95945949 0.32928298 0.97666718 1 0.272956 0 -0.130451 -0.2814 0 3.916346 0 +C C119 1 0.10282869 0.60066575 0.14943401 1 0.213282 0 -0.133773 -0.276222 0 3.86104 0 +C C120 1 0.89717529 0.39933320 0.85056366 1 0.213383 0 -0.133768 -0.276216 0 3.86102 0 +C C121 1 0.02383985 0.12477595 0.34899125 1 0.487682 0 0.037182 0.082209 0 3.979213 0 +C C122 1 0.97615976 0.87522928 0.65101326 1 0.487564 0 0.037218 0.082174 0 3.979068 0 +C C123 1 0.99008764 0.41110034 0.39850217 1 0.676979 0 0.07884 0.057242 0 3.895989 0 +C C124 1 0.00990815 0.58890574 0.60149779 1 0.676999 0 0.078764 0.057188 0 3.895899 0 +C C125 1 0.99435353 0.26880360 0.26023938 1 -0.067146 0 -0.086341 -0.174405 0 3.933431 0 +C C126 1 0.00566051 0.73120401 0.73976720 1 -0.067113 0 -0.086358 -0.174324 0 3.933289 0 +C C127 1 0.00557185 0.16484182 0.21750764 1 0.511019 0 0.025474 0.07648 0 4.029662 0 +C C128 1 0.99444336 0.83516658 0.78249864 1 0.510787 0 0.025518 0.076499 0 4.02979 0 +C C129 1 0.99996222 0.30194061 0.35305365 1 -0.03793 0 0.004664 0.105884 0 4.018376 0 +C C130 1 0.00004049 0.69806939 0.64695116 1 -0.037865 0 0.004526 0.105605 0 4.01826 0 +C C131 1 0.01485001 0.22737904 0.39791709 1 0.015359 0 -0.078157 -0.15222 0 3.90026 0 +C C132 1 0.98514816 0.77262860 0.60208540 1 0.015399 0 -0.078132 -0.152191 0 3.900193 0 +S S133 1 0.30708348 0.51846673 0.78879962 1 3.180077 0 0.504643 1.18005 0 6.208727 0 +S S134 1 0.69291925 0.48153542 0.21119687 1 3.18037 0 0.504655 1.180137 0 6.208499 0 +N N135 1 0.66360286 0.12543433 0.41259592 1 -1.199158 0 -0.325449 -0.23078 0 3.517449 0 +N N136 1 0.33639458 0.87456620 0.58740276 1 -1.19922 0 -0.325501 -0.230843 0 3.517643 0 +N N137 1 0.66253605 0.09424446 0.09048633 1 -0.779986 0 -0.211653 -0.169008 0 3.320151 0 +N N138 1 0.33746845 0.90576084 0.90951305 1 -0.780023 0 -0.211725 -0.1691 0 3.320338 0 +N N139 1 0.65614595 0.12268514 0.01336380 1 -0.766892 0 -0.212486 -0.16988 0 3.292322 0 +N N140 1 0.34385954 0.87732016 0.98663630 1 -0.766753 0 -0.212395 -0.169735 0 3.292142 0 +N N141 1 0.64746075 0.07285102 0.68546221 1 -1.22263 0 -0.32057 -0.225019 0 3.494923 0 +N N142 1 0.35253691 0.92714634 0.31453504 1 -1.222574 0 -0.320498 -0.224926 0 3.494901 0 +N N143 1 0.38282856 0.33008630 0.97483685 1 -1.218912 0 -0.32533 -0.245487 0 3.493139 0 +N N144 1 0.61716797 0.66991022 0.02516509 1 -1.218548 0 -0.325367 -0.24564 0 3.493067 0 +N N145 1 0.05457079 0.04123098 0.01128892 1 -0.787553 0 -0.205189 -0.161057 0 3.321927 0 +N N146 1 0.94542659 0.95876469 0.98871727 1 -0.762512 0 -0.205232 -0.161074 0 3.32187 0 +N N147 1 0.13051128 0.61782642 0.06756711 1 -1.211991 0 -0.282286 0.030841 0 3.734145 0 +N N148 1 0.86948933 0.38217096 0.93242918 1 -1.211725 0 -0.282199 0.0309 0 3.734274 0 +N N149 1 0.00588601 0.44713866 0.48505085 1 -0.796682 0 -0.210913 -0.166865 0 3.30125 0 +N N150 1 0.99409574 0.55286662 0.51494814 1 -0.778915 0 -0.210792 -0.16689 0 3.301369 0 +N N151 1 0.01999390 0.09298681 0.25975995 1 -1.224373 0 -0.330247 -0.290701 0 3.359685 0 +N N152 1 0.98001636 0.90702159 0.74024645 1 -1.22433 0 -0.330184 -0.290581 0 3.359558 0 +O O153 1 0.90751022 0.08298106 0.55750693 1 -1.172176 0 -0.332072 -0.553587 0 2.172799 0 +O O154 1 0.09248716 0.91701953 0.44248674 1 -1.172024 0 -0.332064 -0.553464 0 2.172773 0 +O O155 1 0.85934596 0.23524728 0.64057460 1 -1.165977 0 -0.338519 -0.558215 0 2.187561 0 +O O156 1 0.14065568 0.76474515 0.35943681 1 -1.165935 0 -0.33858 -0.55817 0 2.187742 0 +O O157 1 0.39263421 0.08237828 0.52185017 1 -1.215144 0 -0.343109 -0.603536 0 2.350004 0 +O O158 1 0.60735695 0.91760788 0.47815354 1 -1.214829 0 -0.343078 -0.603397 0 2.349941 0 +O O159 1 0.54116963 0.23505539 0.58756367 1 -1.163977 0 -0.328237 -0.549635 0 2.21613 0 +O O160 1 0.45882259 0.76493169 0.41242911 1 -1.164171 0 -0.328303 -0.549667 0 2.216206 0 +O O161 1 0.35459305 0.49458059 0.87289801 1 -1.342793 0 -0.374047 -0.663059 0 2.377863 0 +O O162 1 0.64540815 0.50541524 0.12709543 1 -1.342999 0 -0.374041 -0.663089 0 2.377902 0 +O O163 1 0.41608942 0.57680926 0.76340561 1 -1.340523 0 -0.346973 -0.597615 0 2.155897 0 +O O164 1 0.58390838 0.42319288 0.23659164 1 -1.340714 0 -0.34693 -0.597604 0 2.155766 0 +O O165 1 0.18628811 0.56561851 0.79359209 1 -1.344612 0 -0.352225 -0.615311 0 2.17345 0 +O O166 1 0.81371250 0.43437889 0.20640295 1 -1.344522 0 -0.352307 -0.61542 0 2.173393 0 +O O167 1 0.32895364 0.55585689 0.07533713 1 -1.162771 0 -0.317311 -0.472417 0 2.304471 0 +O O168 1 0.67104614 0.44414132 0.92465617 1 -1.162811 0 -0.317252 -0.472375 0 2.304349 0 diff --git a/qmof_database/relaxed_structures/qmof-6353b9a.cif b/qmof_database/relaxed_structures/qmof-6353b9a.cif new file mode 100644 index 0000000000000000000000000000000000000000..a9cecda3ba619a5ee7f74615b4c55b23df8c00f7 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-6353b9a.cif @@ -0,0 +1,177 @@ +# generated using pymatgen +data_CdH22C28(N5O2)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.94631737 +_cell_length_b 12.77386754 +_cell_length_c 15.85632145 +_cell_angle_alpha 98.48490084 +_cell_angle_beta 100.18126802 +_cell_angle_gamma 103.05800246 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH22C28(N5O2)2 +_chemical_formula_sum 'Cd2 H44 C56 N20 O8' +_cell_volume 1322.94784668 +_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 0.22250459 0.71220786 0.25029716 1 0 1.075453 0 1.690717 0 0 0.886331 0 2.126249 0 0 0.945435 0 2.075812 0 0 0.765055 0.844557 0 2.160564 0 +Cd Cd1 1 0.77749778 0.28778727 0.74970361 1 0 1.07541 0 1.690845 0 0 0.886257 0 2.126388 0 0 0.94536 0 2.075949 0 0 0.764998 0.84448 0 2.160696 0 +H H2 1 0.75291041 0.82693156 0.41792970 1 0 0.098189 0 0.970116 0 0 0.105652 0 1.035805 0 0 0.108663 0 1.034916 0 0 0.09911 0.103479 0 1.03656 0 +H H3 1 0.24706571 0.17305453 0.58206848 1 0 0.09819 0 0.970236 0 0 0.105692 0 1.035864 0 0 0.108714 0 1.034973 0 0 0.099171 0.103517 0 1.036619 0 +H H4 1 0.69252066 0.39027001 0.08123449 1 0 0.096607 0 0.959485 0 0 0.1055 0 1.023162 0 0 0.109333 0 1.020449 0 0 0.100366 0.102756 0 1.025182 0 +H H5 1 0.30747349 0.60974156 0.91876263 1 0 0.09665 0 0.959496 0 0 0.105473 0 1.023229 0 0 0.109305 0 1.02052 0 0 0.100386 0.102729 0 1.025245 0 +H H6 1 0.64768172 0.69996629 0.01765460 1 0 0.095491 0 0.974254 0 0 0.101801 0 1.041502 0 0 0.105214 0 1.039858 0 0 0.098797 0.099353 0 1.042736 0 +H H7 1 0.35232047 0.30004367 0.98234108 1 0 0.095367 0 0.974304 0 0 0.101682 0 1.041544 0 0 0.105092 0 1.039907 0 0 0.098781 0.099231 0 1.042781 0 +H H8 1 0.57134601 0.55586392 0.22211782 1 0 0.098685 0 0.936443 0 0 0.10816 0 1.000337 0 0 0.109805 0 0.998751 0 0 0.139773 0.106849 0 1.001574 0 +H H9 1 0.42866781 0.44413693 0.77788710 1 0 0.098838 0 0.936354 0 0 0.108253 0 1.000314 0 0 0.109899 0 0.998728 0 0 0.139802 0.106953 0 1.001536 0 +H H10 1 0.39921044 0.67462146 0.45284076 1 0 0.108831 0 0.984289 0 0 0.112561 0 1.052031 0 0 0.115182 0 1.050976 0 0 0.116396 0.110591 0 1.052975 0 +H H11 1 0.60078247 0.32536623 0.54716337 1 0 0.108718 0 0.984388 0 0 0.112522 0 1.052056 0 0 0.115137 0 1.051009 0 0 0.116382 0.110552 0 1.053001 0 +H H12 1 0.70967329 0.57061920 0.49483147 1 0 0.115285 0 0.968648 0 0 0.120169 0 1.040197 0 0 0.12296 0 1.038546 0 0 0.123659 0.118144 0 1.041468 0 +H H13 1 0.29032121 0.42937180 0.50517131 1 0 0.115295 0 0.96852 0 0 0.120168 0 1.040111 0 0 0.122963 0 1.038448 0 0 0.123651 0.118141 0 1.041385 0 +H H14 1 0.87032794 0.48981125 0.28168951 1 0 0.111495 0 0.939185 0 0 0.119457 0 1.006679 0 0 0.121488 0 1.004813 0 0 0.133861 0.117859 0 1.008157 0 +H H15 1 0.12968266 0.51019205 0.71831546 1 0 0.111633 0 0.939277 0 0 0.119547 0 1.006764 0 0 0.121576 0 1.004903 0 0 0.133891 0.117945 0 1.00824 0 +H H16 1 0.97937518 0.53954992 0.39651215 1 0 0.100985 0 0.923275 0 0 0.103453 0 1.001872 0 0 0.105227 0 0.999232 0 0 0.135838 0.102005 0 1.003937 0 +H H17 1 0.02063689 0.46045338 0.60349293 1 0 0.100929 0 0.923276 0 0 0.103429 0 1.0018 0 0 0.105207 0 0.999145 0 0 0.135818 0.101978 0 1.003859 0 +H H18 1 0.58075912 0.31480062 0.18242596 1 0 0.103261 0 0.961221 0 0 0.113869 0 1.022308 0 0 0.116373 0 1.021595 0 0 0.103943 0.112035 0 1.022954 0 +H H19 1 0.41926481 0.68520601 0.81757733 1 0 0.103274 0 0.961303 0 0 0.113868 0 1.022403 0 0 0.116375 0 1.021684 0 0 0.103939 0.112035 0 1.023044 0 +H H20 1 0.40983761 0.11664075 0.12664786 1 0 0.083289 0 0.950823 0 0 0.095283 0 1.011662 0 0 0.097535 0 1.010735 0 0 0.097844 0.093625 0 1.012421 0 +H H21 1 0.59018018 0.88336833 0.87335462 1 0 0.083346 0 0.950788 0 0 0.095332 0 1.011621 0 0 0.09755 0 1.010746 0 0 0.097856 0.09367 0 1.012385 0 +H H22 1 0.41364407 0.98162726 0.22294283 1 0 0.084352 0 0.98987 0 0 0.093559 0 1.056368 0 0 0.095384 0 1.057215 0 0 0.094891 0.092252 0 1.055871 0 +H H23 1 0.58635933 0.01837611 0.77705527 1 0 0.084426 0 0.989759 0 0 0.093566 0 1.056327 0 0 0.095393 0 1.057171 0 0 0.094869 0.092258 0 1.05583 0 +H H24 1 0.58637677 0.03691880 0.37917681 1 0 0.119469 0 0.963415 0 0 0.127786 0 1.026222 0 0 0.130357 0 1.024982 0 0 0.108302 0.125874 0 1.027208 0 +H H25 1 0.41362209 0.96308126 0.62082366 1 0 0.119489 0 0.963426 0 0 0.127799 0 1.026243 0 0 0.130372 0 1.025001 0 0 0.108307 0.125888 0 1.027231 0 +H H26 1 0.21697692 0.79379245 0.05946553 1 0 0.115526 0 1.001437 0 0 0.114924 0 1.076542 0 0 0.118442 0 1.073922 0 0 0.115353 0.112325 0 1.078579 0 +H H27 1 0.78301761 0.20621085 0.94053690 1 0 0.115537 0 1.00134 0 0 0.114936 0 1.076443 0 0 0.118453 0 1.073825 0 0 0.115366 0.112338 0 1.078481 0 +H H28 1 0.55217582 0.92138387 0.01491358 1 0 0.108249 0 0.976659 0 0 0.114112 0 1.048048 0 0 0.117201 0 1.045857 0 0 0.119838 0.11187 0 1.049736 0 +H H29 1 0.44781659 0.07862108 0.98508762 1 0 0.108284 0 0.976611 0 0 0.114132 0 1.048016 0 0 0.117221 0 1.045827 0 0 0.119858 0.111891 0 1.049706 0 +H H30 1 0.74377254 0.81459519 0.24902528 1 0 0.109132 0 0.963323 0 0 0.114217 0 1.033753 0 0 0.117285 0 1.03051 0 0 0.133318 0.1119 0 1.036142 0 +H H31 1 0.25622999 0.18540327 0.75097214 1 0 0.109234 0 0.963445 0 0 0.114316 0 1.03386 0 0 0.117386 0 1.030613 0 0 0.133346 0.111994 0 1.036256 0 +H H32 1 0.08824911 0.07537766 0.32541221 1 0 0.10721 0 0.965319 0 0 0.115302 0 1.028556 0 0 0.117272 0 1.029229 0 0 0.104383 0.113865 0 1.028187 0 +H H33 1 0.91174568 0.92461995 0.67458637 1 0 0.107236 0 0.965217 0 0 0.115299 0 1.028477 0 0 0.117268 0 1.029153 0 0 0.104379 0.113862 0 1.028107 0 +H H34 1 0.23589185 0.26153026 0.41393229 1 0 0.086179 0 0.960169 0 0 0.098714 0 1.021263 0 0 0.100181 0 1.021868 0 0 0.09957 0.097617 0 1.020959 0 +H H35 1 0.76410907 0.73846489 0.58606711 1 0 0.086201 0 0.960127 0 0 0.098735 0 1.021219 0 0 0.100201 0 1.021825 0 0 0.099583 0.097637 0 1.020918 0 +H H36 1 0.25874668 0.42686285 0.34748790 1 0 0.076728 0 0.990509 0 0 0.085797 0 1.059364 0 0 0.087379 0 1.060612 0 0 0.090954 0.084653 0 1.058607 0 +H H37 1 0.74126189 0.57313309 0.65251536 1 0 0.076667 0 0.990569 0 0 0.085725 0 1.059448 0 0 0.087311 0 1.060673 0 0 0.090926 0.084583 0 1.058689 0 +H H38 1 0.12399461 0.41078661 0.18748052 1 0 0.124737 0 0.953136 0 0 0.133718 0 1.013041 0 0 0.137152 0 1.010609 0 0 0.107518 0.131222 0 1.014831 0 +H H39 1 0.87600969 0.58921261 0.81252154 1 0 0.124763 0 0.953043 0 0 0.133728 0 1.012969 0 0 0.137164 0 1.010536 0 0 0.107527 0.131233 0 1.014757 0 +H H40 1 0.01306033 0.92177439 0.18933223 1 0 0.103013 0 0.896172 0 0 0.119255 0 0.952376 0 0 0.120247 0 0.951033 0 0 0.142132 0.118429 0 0.953459 0 +H H41 1 0.98693737 0.07822321 0.81066721 1 0 0.10305 0 0.896177 0 0 0.119239 0 0.952395 0 0 0.120231 0 0.951052 0 0 0.142137 0.118417 0 0.953479 0 +H H42 1 0.95224497 0.90021188 0.07301395 1 0 0.102064 0 0.929777 0 0 0.105178 0 1.007111 0 0 0.106679 0 1.004653 0 0 0.135235 0.103916 0 1.009114 0 +H H43 1 0.04774846 0.09978901 0.92698430 1 0 0.102118 0 0.929732 0 0 0.105217 0 1.00704 0 0 0.106717 0 1.004582 0 0 0.135263 0.103959 0 1.009045 0 +H H44 1 0.64758093 0.95679959 0.52281188 1 0 0.104495 0 0.951274 0 0 0.112985 0 1.015667 0 0 0.116684 0 1.013013 0 0 0.104795 0.110289 0 1.017715 0 +H H45 1 0.35240048 0.04319144 0.47718607 1 0 0.104359 0 0.951232 0 0 0.112803 0 1.015699 0 0 0.116496 0 1.013062 0 0 0.104719 0.110107 0 1.017748 0 +C C46 1 0.86048800 0.90292726 0.45400753 1 0 -0.070873 0 3.722277 0 0 -0.09262 0 3.969096 0 0 -0.093435 0 3.988857 0 0 -0.083113 -0.091929 0 3.955646 0 +C C47 1 0.13948745 0.09706049 0.54598954 1 0 -0.070933 0 3.722876 0 0 -0.092759 0 3.96973 0 0 -0.093595 0 3.98949 0 0 -0.083161 -0.092077 0 3.956258 0 +C C48 1 0.05891054 0.92680969 0.44063822 1 0 -0.054695 0 3.754948 0 0 -0.033901 0 3.989546 0 0 -0.040335 0 4.010945 0 0 -0.017468 -0.029735 0 3.975087 0 +C C49 1 0.94106762 0.07318056 0.55935560 1 0 -0.054454 0 3.755125 0 0 -0.03361 0 3.989711 0 0 -0.040042 0 4.011114 0 0 -0.017303 -0.029402 0 3.975193 0 +C C50 1 0.12030506 0.84906797 0.37651762 1 0 0.612493 0 3.961281 0 0 0.561975 0 4.259677 0 0 0.596821 0 4.252489 0 0 0.182968 0.53844 0 4.263564 0 +C C51 1 0.87967397 0.15092720 0.62347687 1 0 0.612771 0 3.961249 0 0 0.562238 0 4.259665 0 0 0.597084 0 4.252476 0 0 0.183103 0.538688 0 4.26355 0 +C C52 1 0.88387849 0.60744437 0.12045532 1 0 0.627329 0 3.932121 0 0 0.581184 0 4.215961 0 0 0.61565 0 4.209704 0 0 0.190416 0.557883 0 4.219263 0 +C C53 1 0.11611770 0.39256228 0.87954198 1 0 0.627561 0 3.931912 0 0 0.581385 0 4.215811 0 0 0.615851 0 4.209552 0 0 0.190568 0.558082 0 4.219114 0 +C C54 1 0.68822634 0.55105147 0.05671208 1 0 -0.05449 0 3.75634 0 0 -0.030046 0 3.983383 0 0 -0.03688 0 4.005764 0 0 -0.016504 -0.025618 0 3.968278 0 +C C55 1 0.31177181 0.44895929 0.94328526 1 0 -0.054185 0 3.755946 0 0 -0.029788 0 3.983017 0 0 -0.03662 0 4.005394 0 0 -0.016536 -0.025357 0 3.96791 0 +C C56 1 0.60576624 0.43788516 0.04627327 1 0 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1 0.58881438 0.09720380 0.33725780 1 0 -0.106802 0 3.70138 0 0 -0.126846 0 3.948384 0 0 -0.127072 0 3.967925 0 0 -0.08187 -0.126479 0 3.935215 0 +C C77 1 0.41119221 0.90279709 0.66274213 1 0 -0.106844 0 3.701491 0 0 -0.126892 0 3.948493 0 0 -0.12712 0 3.968035 0 0 -0.081919 -0.126529 0 3.935323 0 +C C78 1 0.68584889 0.20863242 0.36887747 1 0 0.097449 0 3.830889 0 0 0.105331 0 4.077052 0 0 0.103605 0 4.100276 0 0 0.090577 0.106172 0 4.061524 0 +C C79 1 0.31416168 0.79136766 0.63112332 1 0 0.097285 0 3.830806 0 0 0.105165 0 4.076994 0 0 0.103441 0 4.100218 0 0 0.090554 0.106017 0 4.061451 0 +C C80 1 0.37493453 0.81905684 0.09303470 1 0 0.004045 0 3.746756 0 0 -0.027528 0 4.012332 0 0 -0.025274 0 4.032352 0 0 -0.002021 -0.028997 0 3.998856 0 +C C81 1 0.62506403 0.18094567 0.90696606 1 0 0.004052 0 3.746707 0 0 -0.027519 0 4.012288 0 0 -0.025263 0 4.032307 0 0 -0.002008 -0.028988 0 3.998812 0 +C C82 1 0.53842934 0.88067618 0.06957338 1 0 -0.069175 0 3.677412 0 0 -0.112437 0 3.943942 0 0 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0 3.532053 0 0 -0.333512 0 3.54793 0 0 -0.357562 -0.296261 0 3.520813 0 +N N103 1 0.56276619 0.37336894 0.67810728 1 0 -0.390173 0 3.249389 0 0 -0.311511 0 3.532038 0 0 -0.333646 0 3.547914 0 0 -0.357662 -0.296395 0 3.520796 0 +N N104 1 0.68134951 0.54618293 0.35579798 1 0 -0.068951 0 3.555414 0 0 0.019274 0 3.781309 0 0 0.004317 0 3.80574 0 0 -0.23897 0.029144 0 3.764693 0 +N N105 1 0.31865543 0.45381463 0.64420582 1 0 -0.068873 0 3.555502 0 0 0.019352 0 3.781352 0 0 0.00439 0 3.805797 0 0 -0.238979 0.029217 0 3.764733 0 +N N106 1 0.79389260 0.38302179 0.36638268 1 0 -0.04642 0 3.53046 0 0 0.034123 0 3.763454 0 0 0.01967 0 3.788895 0 0 -0.142684 0.043676 0 3.746171 0 +N N107 1 0.20612419 0.61697908 0.63362059 1 0 -0.046524 0 3.530249 0 0 0.033995 0 3.763249 0 0 0.019536 0 3.788696 0 0 -0.142833 0.043545 0 3.745962 0 +N N108 1 0.85819480 0.36688713 0.44929389 1 0 -0.101199 0 2.913316 0 0 -0.102443 0 3.216773 0 0 -0.09812 0 3.225309 0 0 -0.081919 -0.105039 0 3.210817 0 +N N109 1 0.14181904 0.63311373 0.55070978 1 0 -0.101122 0 2.913246 0 0 -0.102375 0 3.216726 0 0 -0.098049 0 3.225262 0 0 -0.081861 -0.104971 0 3.210778 0 +N N110 1 0.79451544 0.26358006 0.45122458 1 0 -0.208221 0 2.959204 0 0 -0.19606 0 3.249528 0 0 -0.199435 0 3.260394 0 0 -0.187029 -0.193349 0 3.241943 0 +N N111 1 0.20549511 0.73641999 0.54877746 1 0 -0.20812 0 2.959086 0 0 -0.195933 0 3.249381 0 0 -0.199311 0 3.26025 0 0 -0.187022 -0.193226 0 3.241797 0 +N N112 1 0.44144109 0.78679622 0.17018449 1 0 -0.399925 0 3.261893 0 0 -0.32009 0 3.541989 0 0 -0.342969 0 3.559566 0 0 -0.364128 -0.304475 0 3.529551 0 +N N113 1 0.55856003 0.21320548 0.82981574 1 0 -0.399945 0 3.261763 0 0 -0.320125 0 3.54186 0 0 -0.343005 0 3.559437 0 0 -0.364144 -0.304508 0 3.529417 0 +N N114 1 0.70558793 0.88549120 0.13370024 1 0 -0.082274 0 3.573681 0 0 0.007242 0 3.800256 0 0 -0.007727 0 3.824957 0 0 -0.241379 0.017169 0 3.783405 0 +N N115 1 0.29440842 0.11450968 0.86629888 1 0 -0.082038 0 3.573506 0 0 0.007432 0 3.800029 0 0 -0.007535 0 3.824729 0 0 -0.241404 0.017365 0 3.783181 0 +N N116 1 0.95026260 0.05316795 0.13600189 1 0 -0.044294 0 3.524187 0 0 0.03462 0 3.761424 0 0 0.020422 0 3.78586 0 0 -0.142029 0.044009 0 3.744833 0 +N N117 1 0.04973192 0.94683213 0.86399572 1 0 -0.044334 0 3.524146 0 0 0.034554 0 3.761355 0 0 0.020356 0 3.785791 0 0 -0.142043 0.04395 0 3.744767 0 +N N118 1 0.91137318 0.09128966 0.05995264 1 0 -0.09591 0 2.901434 0 0 -0.100429 0 3.203681 0 0 -0.09623 0 3.212674 0 0 -0.082273 -0.102964 0 3.197423 0 +N N119 1 0.08862503 0.90871206 0.94004610 1 0 -0.095759 0 2.901379 0 0 -0.100291 0 3.203655 0 0 -0.096093 0 3.212648 0 0 -0.082177 -0.102829 0 3.197398 0 +N N120 1 0.96285579 0.19790887 0.07784550 1 0 -0.210455 0 2.957019 0 0 -0.194846 0 3.243258 0 0 -0.197721 0 3.252934 0 0 -0.187591 -0.192467 0 3.236481 0 +N N121 1 0.03714970 0.80209283 0.92215571 1 0 -0.210541 0 2.957028 0 0 -0.194925 0 3.243274 0 0 -0.197799 0 3.252947 0 0 -0.187659 -0.192547 0 3.2365 0 +O O122 1 0.30234943 0.87129833 0.36626414 1 0 -0.634624 0 1.929434 0 0 -0.571757 0 2.167359 0 0 -0.600019 0 2.158606 0 0 -0.333962 -0.551907 0 2.17256 0 +O O123 1 0.69763274 0.12870341 0.63373017 1 0 -0.634709 0 1.929467 0 0 -0.571815 0 2.167341 0 0 -0.600077 0 2.158584 0 0 -0.333929 -0.55197 0 2.172548 0 +O O124 1 0.98596070 0.76369653 0.33162741 1 0 -0.644093 0 1.956318 0 0 -0.583649 0 2.199173 0 0 -0.611909 0 2.190112 0 0 -0.337098 -0.563845 0 2.204618 0 +O O125 1 0.01402787 0.23629118 0.66837386 1 0 -0.644265 0 1.95639 0 0 -0.583818 0 2.199259 0 0 -0.612078 0 2.190198 0 0 -0.337221 -0.564012 0 2.204707 0 +O O126 1 0.95953570 0.70881862 0.12443153 1 0 -0.629606 0 1.984209 0 0 -0.570629 0 2.229126 0 0 -0.59871 0 2.22111 0 0 -0.32404 -0.55093 0 2.233854 0 +O O127 1 0.04046868 0.29119295 0.87556767 1 0 -0.629786 0 1.984177 0 0 -0.570744 0 2.229058 0 0 -0.59882 0 2.22104 0 0 -0.324117 -0.551047 0 2.233788 0 +O O128 1 0.96481503 0.55212194 0.17124673 1 0 -0.659554 0 1.96358 0 0 -0.597185 0 2.203445 0 0 -0.625395 0 2.192703 0 0 -0.338102 -0.577315 0 2.209987 0 +O O129 1 0.03518599 0.44788235 0.82874309 1 0 -0.659623 0 1.963624 0 0 -0.597242 0 2.203494 0 0 -0.625458 0 2.192759 0 0 -0.338121 -0.577371 0 2.210037 0 diff --git a/qmof_database/relaxed_structures/qmof-69adfc8.cif b/qmof_database/relaxed_structures/qmof-69adfc8.cif new file mode 100644 index 0000000000000000000000000000000000000000..b7270ba19224ba403e8604fe4948ee8f920d1f94 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-69adfc8.cif @@ -0,0 +1,141 @@ +# generated using pymatgen +data_CdH15C23(NO3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.80296146 +_cell_length_b 12.47084314 +_cell_length_c 14.50836325 +_cell_angle_alpha 103.39134338 +_cell_angle_beta 100.50095795 +_cell_angle_gamma 97.73314668 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH15C23(NO3)2 +_chemical_formula_sum 'Cd2 H30 C46 N4 O12' +_cell_volume 1157.07004218 +_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 0.19380492 0.16467627 0.49052252 1 0 1.120589 0 1.619243 0 0 0.926121 0 2.050059 0 0 0.987028 0 1.996703 0 0 0.766477 0.883036 0 2.086392 0 +Cd Cd1 1 0.80619288 0.83532734 0.50947739 1 0 1.120602 0 1.619255 0 0 0.926117 0 2.050085 0 0 0.987025 0 1.996725 0 0 0.766428 0.883026 0 2.086417 0 +H H2 1 0.79098974 0.09971890 0.51863788 1 0 0.434079 0 0.856619 0 0 0.401474 0 0.925057 0 0 0.41223 0 0.909551 0 0 0.29329 0.393818 0 0.936078 0 +H H3 1 0.20901492 0.90028722 0.48136251 1 0 0.434054 0 0.856631 0 0 0.401502 0 0.924986 0 0 0.412253 0 0.909493 0 0 0.293306 0.393844 0 0.936008 0 +H H4 1 0.78402881 0.04426783 0.41117043 1 0 0.436291 0 0.857028 0 0 0.40717 0 0.916508 0 0 0.417727 0 0.901278 0 0 0.293515 0.399663 0 0.927301 0 +H H5 1 0.21597409 0.95573748 0.58882893 1 0 0.436466 0 0.856838 0 0 0.407322 0 0.91634 0 0 0.417893 0 0.901094 0 0 0.293537 0.399812 0 0.927138 0 +H H6 1 0.08582872 0.22697388 0.71286228 1 0 0.084387 0 0.946911 0 0 0.090655 0 1.013067 0 0 0.092272 0 1.012416 0 0 0.116748 0.08939 0 1.013708 0 +H H7 1 0.91416957 0.77301810 0.28713100 1 0 0.084332 0 0.946808 0 0 0.090635 0 1.012946 0 0 0.09225 0 1.012298 0 0 0.116732 0.089367 0 1.013584 0 +H H8 1 0.08246680 0.39479342 0.84577917 1 0 0.098984 0 0.97868 0 0 0.107866 0 1.041168 0 0 0.109458 0 1.043078 0 0 0.100599 0.106684 0 1.040011 0 +H H9 1 0.91753316 0.60519502 0.15421899 1 0 0.099013 0 0.978665 0 0 0.107886 0 1.041149 0 0 0.109477 0 1.043059 0 0 0.100625 0.106694 0 1.040021 0 +H H10 1 0.15911031 0.58669669 0.81921542 1 0 0.098715 0 0.94303 0 0 0.108718 0 1.004176 0 0 0.111924 0 1.001516 0 0 0.106326 0.106317 0 1.006147 0 +H H11 1 0.84088301 0.41329423 0.18078477 1 0 0.098744 0 0.942943 0 0 0.108683 0 1.004172 0 0 0.111908 0 1.001489 0 0 0.106313 0.106284 0 1.006145 0 +H H12 1 0.22881710 0.70368602 0.70475279 1 0 0.105821 0 0.923168 0 0 0.12208 0 0.971479 0 0 0.124475 0 0.971492 0 0 0.111251 0.120272 0 0.971689 0 +H H13 1 0.77117437 0.29631247 0.29524889 1 0 0.105794 0 0.923183 0 0 0.122074 0 0.971471 0 0 0.12447 0 0.971482 0 0 0.111249 0.120267 0 0.971682 0 +H H14 1 0.28093722 0.71443084 0.54287379 1 0 0.127209 0 0.941096 0 0 0.1379 0 0.999798 0 0 0.141203 0 0.997737 0 0 0.112582 0.13538 0 1.001508 0 +H H15 1 0.71904742 0.28556518 0.45712605 1 0 0.127183 0 0.94111 0 0 0.137894 0 0.999802 0 0 0.141193 0 0.997743 0 0 0.112584 0.135375 0 1.001517 0 +H H16 1 0.32180571 0.61904154 0.37890616 1 0 0.123722 0 0.964078 0 0 0.13252 0 1.025932 0 0 0.136242 0 1.022942 0 0 0.110267 0.129762 0 1.028098 0 +H H17 1 0.67818518 0.38095952 0.62109465 1 0 0.123756 0 0.964094 0 0 0.132499 0 1.026001 0 0 0.13621 0 1.023028 0 0 0.110263 0.129744 0 1.028165 0 +H H18 1 0.31828809 0.43820785 0.25594521 1 0 0.09609 0 0.941559 0 0 0.110048 0 0.993952 0 0 0.112467 0 0.994511 0 0 0.104019 0.108308 0 0.993706 0 +H H19 1 0.68170323 0.56179420 0.74405102 1 0 0.096081 0 0.941647 0 0 0.110074 0 0.993987 0 0 0.11251 0 0.994526 0 0 0.104067 0.108335 0 0.993744 0 +H H20 1 0.26089007 0.25626940 0.30410340 1 0 0.092868 0 0.947302 0 0 0.10165 0 1.007678 0 0 0.104509 0 1.004411 0 0 0.117476 0.099501 0 1.010075 0 +H H21 1 0.73910276 0.74373267 0.69589229 1 0 0.092959 0 0.947162 0 0 0.101595 0 1.007699 0 0 0.10445 0 1.004438 0 0 0.117471 0.099443 0 1.010097 0 +H H22 1 0.45905130 0.68300403 0.18503902 1 0 0.111675 0 0.963466 0 0 0.12035 0 1.026858 0 0 0.12362 0 1.026715 0 0 0.100722 0.118011 0 1.027144 0 +H H23 1 0.54095071 0.31699926 0.81497086 1 0 0.111678 0 0.963446 0 0 0.120322 0 1.026877 0 0 0.123591 0 1.026738 0 0 0.100699 0.117981 0 1.027173 0 +H H24 1 0.98156435 0.78261741 0.00256560 1 0 0.110536 0 0.937912 0 0 0.124386 0 0.990691 0 0 0.128115 0 0.988944 0 0 0.10556 0.121732 0 0.992074 0 +H H25 1 0.01844124 0.21737859 0.99743403 1 0 0.110567 0 0.937923 0 0 0.124425 0 0.990689 0 0 0.128153 0 0.988943 0 0 0.105585 0.121769 0 0.992073 0 +H H26 1 0.98226796 0.94527853 0.14267471 1 0 0.107509 0 0.933221 0 0 0.117537 0 0.988679 0 0 0.12145 0 0.985585 0 0 0.108057 0.114682 0 0.990987 0 +H H27 1 0.01773203 0.05472266 0.85732142 1 0 0.107486 0 0.933281 0 0 0.117521 0 0.988739 0 0 0.121433 0 0.985646 0 0 0.108046 0.114668 0 0.991051 0 +H H28 1 0.16927510 0.43388929 0.03786596 1 0 0.118557 0 0.95407 0 0 0.123894 0 1.020705 0 0 0.127939 0 1.017556 0 0 0.108201 0.120945 0 1.023067 0 +H H29 1 0.83072641 0.56610395 0.96214098 1 0 0.118584 0 0.954002 0 0 0.123981 0 1.020583 0 0 0.127992 0 1.017473 0 0 0.108214 0.121028 0 1.022953 0 +H H30 1 0.57069089 0.69218494 0.97678476 1 0 0.117122 0 0.924795 0 0 0.131593 0 0.974263 0 0 0.134431 0 0.973465 0 0 0.114518 0.129573 0 0.974897 0 +H H31 1 0.42931484 0.30780748 0.02322100 1 0 0.117066 0 0.924821 0 0 0.131577 0 0.97426 0 0 0.134414 0 0.973463 0 0 0.114542 0.129557 0 0.974892 0 +C C32 1 0.11650869 0.31131268 0.70330686 1 0 0.151002 0 3.684364 0 0 0.12066 0 3.938489 0 0 0.128551 0 3.95574 0 0 0.058123 0.115456 0 3.926747 0 +C C33 1 0.88349137 0.68868011 0.29668744 1 0 0.151123 0 3.683834 0 0 0.120728 0 3.938001 0 0 0.128621 0 3.955245 0 0 0.058152 0.115534 0 3.926246 0 +C C34 1 0.11667054 0.40618721 0.77799512 1 0 -0.123117 0 3.744152 0 0 -0.135696 0 3.997572 0 0 -0.142847 0 4.021071 0 0 -0.089612 -0.130972 0 3.981626 0 +C C35 1 0.88333006 0.59380298 0.22200141 1 0 -0.123033 0 3.743971 0 0 -0.135572 0 3.997371 0 0 -0.142723 0 4.020874 0 0 -0.089595 -0.130858 0 3.981424 0 +C C36 1 0.15924773 0.51145343 0.76304013 1 0 -0.060982 0 3.716708 0 0 -0.086263 0 3.96854 0 0 -0.084669 0 3.987437 0 0 -0.071191 -0.086934 0 3.95549 0 +C C37 1 0.84075131 0.48854092 0.23695856 1 0 -0.061106 0 3.716591 0 0 -0.086332 0 3.968489 0 0 -0.084755 0 3.987378 0 0 -0.071236 -0.087009 0 3.955444 0 +C C38 1 0.19843253 0.52207914 0.67293041 1 0 0.019625 0 3.81979 0 0 0.035504 0 4.053132 0 0 0.033582 0 4.078275 0 0 -0.00404 0.036682 0 4.036162 0 +C C39 1 0.80156611 0.47791848 0.32707172 1 0 0.019562 0 3.819627 0 0 0.035374 0 4.053079 0 0 0.033442 0 4.078243 0 0 -0.004098 0.036557 0 4.036108 0 +C C40 1 0.23177324 0.62766180 0.65007830 1 0 -0.107212 0 3.744038 0 0 -0.131332 0 4.002404 0 0 -0.135984 0 4.026227 0 0 -0.086537 -0.128251 0 3.986216 0 +C C41 1 0.76822605 0.37233334 0.34992197 1 0 -0.107011 0 3.743837 0 0 -0.131115 0 4.002222 0 0 -0.135764 0 4.026042 0 0 -0.086436 -0.128033 0 3.986038 0 +C C42 1 0.26141157 0.63378986 0.56063772 1 0 -0.076614 0 3.692956 0 0 -0.102201 0 3.951908 0 0 -0.103727 0 3.973339 0 0 -0.076307 -0.100863 0 3.937186 0 +C C43 1 0.73858563 0.36620783 0.43936223 1 0 -0.076727 0 3.693005 0 0 -0.102365 0 3.952002 0 0 -0.103885 0 3.973424 0 0 -0.07635 -0.101036 0 3.937292 0 +C C44 1 0.26341131 0.53441052 0.48810411 1 0 0.022393 0 3.77035 0 0 0.038401 0 4.005348 0 0 0.035321 0 4.028976 0 0 -0.000386 0.040233 0 3.989235 0 +C C45 1 0.73659158 0.46559055 0.51189570 1 0 0.022436 0 3.770374 0 0 0.038439 0 4.0053 0 0 0.03536 0 4.028925 0 0 -0.000433 0.040281 0 3.989182 0 +C C46 1 0.29555884 0.53766387 0.39515712 1 0 -0.041361 0 3.65556 0 0 -0.070145 0 3.910139 0 0 -0.066453 0 3.926417 0 0 -0.065113 -0.072219 0 3.899074 0 +C C47 1 0.70443771 0.46234055 0.60484424 1 0 -0.041482 0 3.655538 0 0 -0.070235 0 3.910148 0 0 -0.066543 0 3.926426 0 0 -0.065088 -0.072317 0 3.899104 0 +C C48 1 0.29427625 0.43861500 0.32823157 1 0 -0.12285 0 3.761293 0 0 -0.135684 0 4.019847 0 0 -0.143653 0 4.041964 0 0 -0.087397 -0.130635 0 4.004947 0 +C C49 1 0.70571882 0.56138942 0.67176966 1 0 -0.12275 0 3.761199 0 0 -0.135592 0 4.019712 0 0 -0.143574 0 4.041822 0 0 -0.087421 -0.130549 0 4.004827 0 +C C50 1 0.26386733 0.33690900 0.35430488 1 0 0.140929 0 3.708059 0 0 0.10816 0 3.96339 0 0 0.117302 0 3.980711 0 0 0.056909 0.102347 0 3.951393 0 +C C51 1 0.73612789 0.66309137 0.64569065 1 0 0.140894 0 3.707984 0 0 0.108209 0 3.963355 0 0 0.117351 0 3.98068 0 0 0.056905 0.102403 0 3.95135 0 +C C52 1 0.23281805 0.42794573 0.50825081 1 0 0.129663 0 3.767144 0 0 0.121848 0 4.004636 0 0 0.127106 0 4.027206 0 0 0.116611 0.118386 0 3.989168 0 +C C53 1 0.76718664 0.57205620 0.49174866 1 0 0.129644 0 3.767266 0 0 0.121952 0 4.004539 0 0 0.12721 0 4.027107 0 0 0.116638 0.118493 0 3.989063 0 +C C54 1 0.19561926 0.42138565 0.60188579 1 0 0.125529 0 3.754548 0 0 0.120687 0 3.990453 0 0 0.124686 0 4.012309 0 0 0.117973 0.117954 0 3.975744 0 +C C55 1 0.80438213 0.57861118 0.39811434 1 0 0.125531 0 3.754661 0 0 0.120679 0 3.990509 0 0 0.124679 0 4.012367 0 0 0.117955 0.117935 0 3.975806 0 +C C56 1 0.20549726 0.00187801 0.32186026 1 0 0.638537 0 3.938243 0 0 0.590172 0 4.229372 0 0 0.624375 0 4.223714 0 0 0.19288 0.567 0 4.232419 0 +C C57 1 0.79450145 0.99812816 0.67813892 1 0 0.638369 0 3.938195 0 0 0.589954 0 4.229394 0 0 0.624159 0 4.223742 0 0 0.192758 0.566792 0 4.232426 0 +C C58 1 0.21767943 0.90487111 0.24134301 1 0 -0.099027 0 3.734503 0 0 -0.089408 0 3.975691 0 0 -0.097718 0 3.996115 0 0 -0.023842 -0.084211 0 3.962204 0 +C C59 1 0.78232525 0.09513504 0.75865669 1 0 -0.098885 0 3.734497 0 0 -0.089253 0 3.97576 0 0 -0.097595 0 3.996165 0 0 -0.023789 -0.084061 0 3.962272 0 +C C60 1 0.35348325 0.83100280 0.25355382 1 0 0.002917 0 3.691548 0 0 0.014909 0 3.931884 0 0 0.016469 0 3.947978 0 0 0.002313 0.013717 0 3.921296 0 +C C61 1 0.64651995 0.16900759 0.74644531 1 0 0.0027 0 3.691719 0 0 0.014577 0 3.932198 0 0 0.016234 0 3.948162 0 0 0.002216 0.01339 0 3.92161 0 +C C62 1 0.35403649 0.74038466 0.17559202 1 0 -0.230204 0 3.737623 0 0 -0.257138 0 3.987401 0 0 -0.263716 0 4.005534 0 0 -0.110307 -0.252808 0 3.975385 0 +C C63 1 0.64596594 0.25961962 0.82441328 1 0 -0.230016 0 3.737522 0 0 -0.256866 0 3.987325 0 0 -0.263475 0 4.005429 0 0 -0.110177 -0.252537 0 3.975311 0 +C C64 1 0.21942758 0.72366599 0.08651276 1 0 0.28013 0 3.813392 0 0 0.269019 0 4.083016 0 0 0.281372 0 4.097042 0 0 0.080582 0.260628 0 4.073437 0 +C C65 1 0.78057877 0.27633661 0.91349183 1 0 0.280054 0 3.813338 0 0 0.268914 0 4.083011 0 0 0.281268 0 4.097037 0 0 0.080558 0.260529 0 4.073424 0 +C C66 1 0.08396460 0.79671167 0.07313095 1 0 -0.203053 0 3.785073 0 0 -0.227354 0 4.045468 0 0 -0.233683 0 4.064388 0 0 -0.112663 -0.223252 0 4.032682 0 +C C67 1 0.91604455 0.20329021 0.92686960 1 0 -0.203149 0 3.785098 0 0 -0.227452 0 4.045529 0 0 -0.233784 0 4.064449 0 0 -0.112766 -0.223354 0 4.032744 0 +C C68 1 0.08538800 0.88663302 0.15048302 1 0 -0.0434 0 3.766806 0 0 -0.064237 0 4.017048 0 0 -0.061364 0 4.03538 0 0 -0.081439 -0.065877 0 4.004526 0 +C C69 1 0.91462086 0.11337227 0.84951687 1 0 -0.043396 0 3.766876 0 0 -0.064231 0 4.017119 0 0 -0.06136 0 4.035459 0 0 -0.081413 -0.065874 0 4.004605 0 +C C70 1 0.50608398 0.84309612 0.34691510 1 0 0.66496 0 3.914249 0 0 0.607126 0 4.222292 0 0 0.641834 0 4.213299 0 0 0.20101 0.583497 0 4.227555 0 +C C71 1 0.49392761 0.15691258 0.65308371 1 0 0.664999 0 3.91447 0 0 0.607172 0 4.222551 0 0 0.641852 0 4.21356 0 0 0.200991 0.583536 0 4.227822 0 +C C72 1 0.35785403 0.56894540 0.00840116 1 0 0.253342 0 3.80415 0 0 0.245147 0 4.066937 0 0 0.252816 0 4.084303 0 0 0.079164 0.239808 0 4.055078 0 +C C73 1 0.64214306 0.43105216 0.99160288 1 0 0.25325 0 3.804351 0 0 0.245104 0 4.067094 0 0 0.252771 0 4.084448 0 0 0.079114 0.239764 0 4.055239 0 +C C74 1 0.31544535 0.46193787 0.02223475 1 0 -0.156597 0 3.753004 0 0 -0.17826 0 4.010668 0 0 -0.180941 0 4.02911 0 0 -0.094752 -0.176333 0 3.998217 0 +C C75 1 0.68454664 0.53805800 0.97776985 1 0 -0.156581 0 3.753539 0 0 -0.17832 0 4.011152 0 0 -0.180978 0 4.029611 0 0 -0.094757 -0.176393 0 3.998704 0 +C C76 1 0.54142320 0.60795270 0.98669326 1 0 -0.152638 0 3.756197 0 0 -0.176102 0 4.010789 0 0 -0.179631 0 4.031157 0 0 -0.091383 -0.173592 0 3.996845 0 +C C77 1 0.45858470 0.39204150 0.01330963 1 0 -0.152548 0 3.755974 0 0 -0.17606 0 4.010536 0 0 -0.179589 0 4.030914 0 0 -0.091381 -0.173553 0 3.996596 0 +N N78 1 0.23518539 0.33202131 0.44166275 1 0 -0.354537 0 3.259017 0 0 -0.284069 0 3.523989 0 0 -0.305608 0 3.544287 0 0 -0.321574 -0.269437 0 3.509813 0 +N N79 1 0.76481340 0.66797648 0.55833391 1 0 -0.354565 0 3.259117 0 0 -0.284119 0 3.52403 0 0 -0.305655 0 3.544318 0 0 -0.321582 -0.269491 0 3.509848 0 +N N80 1 0.15574774 0.31900591 0.61844392 1 0 -0.335154 0 3.221603 0 0 -0.268561 0 3.477489 0 0 -0.287185 0 3.496795 0 0 -0.315575 -0.255854 0 3.464237 0 +N N81 1 0.84425193 0.68099018 0.38155314 1 0 -0.335279 0 3.221454 0 0 -0.268664 0 3.477345 0 0 -0.287288 0 3.496646 0 0 -0.315571 -0.255952 0 3.464083 0 +O O82 1 0.84044112 0.11564062 0.46209194 1 0 -0.824789 0 1.851071 0 0 -0.761535 0 2.039239 0 0 -0.784739 0 2.005583 0 0 -0.578523 -0.74511 0 2.062711 0 +O O83 1 0.15955757 0.88436553 0.53790792 1 0 -0.824951 0 1.85102 0 0 -0.761685 0 2.039235 0 0 -0.784903 0 2.005547 0 0 -0.578542 -0.745257 0 2.062714 0 +O O84 1 0.27121943 0.99767881 0.40994127 1 0 -0.651068 0 2.023737 0 0 -0.574526 0 2.256734 0 0 -0.604865 0 2.24618 0 0 -0.323215 -0.553336 0 2.26321 0 +O O85 1 0.72878085 0.00232744 0.59005531 1 0 -0.65109 0 2.023597 0 0 -0.574456 0 2.256585 0 0 -0.604784 0 2.245988 0 0 -0.323196 -0.553282 0 2.263074 0 +O O86 1 0.13024885 0.08298719 0.30169176 1 0 -0.630167 0 1.908136 0 0 -0.57999 0 2.126395 0 0 -0.605044 0 2.11591 0 0 -0.336107 -0.562395 0 2.132969 0 +O O87 1 0.86974084 0.91701471 0.69830912 1 0 -0.630081 0 1.908164 0 0 -0.579867 0 2.126432 0 0 -0.604923 0 2.115947 0 0 -0.336016 -0.562273 0 2.133001 0 +O O88 1 0.68194394 0.90149107 0.35843368 1 0 -0.660118 0 1.962326 0 0 -0.595339 0 2.190563 0 0 -0.624414 0 2.179924 0 0 -0.32478 -0.57465 0 2.197014 0 +O O89 1 0.31807398 0.09851006 0.64156334 1 0 -0.660106 0 1.962376 0 0 -0.595304 0 2.190568 0 0 -0.624385 0 2.179952 0 0 -0.324756 -0.574609 0 2.197021 0 +O O90 1 0.45786514 0.78605334 0.40388137 1 0 -0.623368 0 1.95856 0 0 -0.566829 0 2.201108 0 0 -0.594914 0 2.191511 0 0 -0.316419 -0.546861 0 2.206886 0 +O O91 1 0.54214310 0.21395869 0.59611925 1 0 -0.623439 0 1.958563 0 0 -0.566821 0 2.20101 0 0 -0.594903 0 2.191426 0 0 -0.316423 -0.546853 0 2.206793 0 +O O92 1 0.20513587 0.63317398 0.00755915 1 0 -0.316877 0 2.34318 0 0 -0.250958 0 2.574583 0 0 -0.267373 0 2.574105 0 0 -0.163984 -0.239197 0 2.574472 0 +O O93 1 0.79486655 0.36682181 0.99244705 1 0 -0.316784 0 2.342976 0 0 -0.250871 0 2.574369 0 0 -0.267281 0 2.573888 0 0 -0.163946 -0.239111 0 2.574257 0 diff --git a/qmof_database/relaxed_structures/qmof-6d779e7.cif b/qmof_database/relaxed_structures/qmof-6d779e7.cif new file mode 100644 index 0000000000000000000000000000000000000000..d653537dccba00cb568bfb9d0d8c90738e1857ae --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-6d779e7.cif @@ -0,0 +1,141 @@ +# generated using pymatgen +data_ZnH8C13NO4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 11.01112717 +_cell_length_b 11.00679064 +_cell_length_c 14.03396903 +_cell_angle_alpha 89.21273298 +_cell_angle_beta 89.89496965 +_cell_angle_gamma 77.65173981 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH8C13NO4 +_chemical_formula_sum 'Zn4 H32 C52 N4 O16' +_cell_volume 1661.37099271 +_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 0.73009900 0.83548571 0.79980389 1 1.294003 0 0.665355 0.824103 0 2.414643 0 +Zn Zn1 1 0.72682828 0.84144312 0.59468347 1 1.296116 0 0.672874 0.829463 0 2.391632 0 +Zn Zn2 1 0.26989929 0.16451346 0.20019467 1 1.294004 0 0.665377 0.824192 0 2.414563 0 +Zn Zn3 1 0.27317350 0.15855227 0.40531725 1 1.296263 0 0.67291 0.82953 0 2.391505 0 +H H4 1 0.64310131 0.25675943 0.56005423 1 0.107899 0 0.1041 0.106756 0 1.026044 0 +H H5 1 0.66469333 0.47849986 0.56266326 1 0.090992 0 0.10803 0.115636 0 0.989868 0 +H H6 1 0.81517072 0.42327117 0.84551956 1 0.064188 0 0.098966 0.100112 0 1.010845 0 +H H7 1 0.79563039 0.19940986 0.84258666 1 0.092928 0 0.101581 0.107045 0 1.002743 0 +H H8 1 0.32972656 0.88961204 0.54602447 1 0.082598 0 0.101491 0.106024 0 1.049771 0 +H H9 1 0.10644756 0.87839294 0.54415275 1 0.093705 0 0.105565 0.111135 0 1.001573 0 +H H10 1 0.12337750 0.79031073 0.84350283 1 0.093 0 0.101011 0.1057 0 1.006638 0 +H H11 1 0.35026051 0.79764535 0.84508790 1 0.075456 0 0.102745 0.106598 0 1.000992 0 +H H12 1 0.92376144 0.79763864 0.44721174 1 0.148625 0 0.127899 0.105502 0 0.988372 0 +H H13 1 0.93939530 0.79349149 0.26922446 1 0.101496 0 0.112063 0.118222 0 1.005571 0 +H H14 1 0.53735101 0.86751528 0.26051926 1 0.105286 0 0.112927 0.125745 0 1.0096 0 +H H15 1 0.53894345 0.86764820 0.43849626 1 0.135259 0 0.125301 0.105136 0 1.002044 0 +H H16 1 0.89028189 0.67100872 0.12906751 1 0.079504 0 0.115568 0.123757 0 0.989249 0 +H H17 1 0.87858854 0.68022303 0.95010056 1 0.118504 0 0.127944 0.101679 0 0.971786 0 +H H18 1 0.59969322 0.99759455 0.95307504 1 0.096951 0 0.122303 0.092501 0 1.002353 0 +H H19 1 0.59187287 0.99826058 0.13205521 1 0.146191 0 0.110761 0.124326 0 1.044418 0 +H H20 1 0.35689604 0.74324904 0.43994139 1 0.107846 0 0.104099 0.106712 0 1.026042 0 +H H21 1 0.33531302 0.52150471 0.43733947 1 0.090951 0 0.108024 0.115684 0 0.989804 0 +H H22 1 0.18483655 0.57671485 0.15448336 1 0.064321 0 0.098968 0.100111 0 1.010859 0 +H H23 1 0.20436315 0.80058107 0.15740988 1 0.092928 0 0.101564 0.107008 0 1.002791 0 +H H24 1 0.67027229 0.11039361 0.45397545 1 0.082616 0 0.101469 0.106023 0 1.049818 0 +H H25 1 0.89354892 0.12162016 0.45584711 1 0.093796 0 0.105598 0.111156 0 1.001589 0 +H H26 1 0.87662152 0.20969398 0.15649638 1 0.093005 0 0.101 0.105688 0 1.006609 0 +H H27 1 0.64973924 0.20235565 0.15490993 1 0.075329 0 0.102756 0.106627 0 1.000964 0 +H H28 1 0.07623252 0.20235967 0.55279114 1 0.148691 0 0.127925 0.105555 0 0.988378 0 +H H29 1 0.06060121 0.20650770 0.73077839 1 0.101498 0 0.112083 0.118258 0 1.005505 0 +H H30 1 0.46264566 0.13248763 0.73948070 1 0.105345 0 0.112936 0.125738 0 1.00962 0 +H H31 1 0.46105157 0.13234917 0.56150306 1 0.135312 0 0.12525 0.105055 0 1.002027 0 +H H32 1 0.10971315 0.32898401 0.87093329 1 0.079502 0 0.115596 0.123816 0 0.989168 0 +H H33 1 0.12141049 0.31977242 0.04989875 1 0.118538 0 0.127959 0.101737 0 0.971748 0 +H H34 1 0.40031237 0.00240913 0.04692414 1 0.096955 0 0.1223 0.092489 0 1.002372 0 +H H35 1 0.40813108 0.00174219 0.86794399 1 0.146878 0 0.110751 0.124357 0 1.044385 0 +C C36 1 0.70722477 0.08133980 0.69988121 1 1.542431 0 0.210264 0.577373 0 4.196315 0 +C C37 1 0.71832966 0.21475216 0.70122534 1 -0.080773 0 -0.019808 -0.033257 0 3.974321 0 +C C38 1 0.68146990 0.29322243 0.62223210 1 -0.062315 0 -0.086411 -0.099118 0 3.975952 0 +C C39 1 0.69352941 0.41648003 0.62345453 1 -0.046932 0 -0.081484 -0.089473 0 3.962456 0 +C C40 1 0.74205436 0.46334376 0.70399092 1 -0.000478 0 -0.01341 -0.018936 0 3.95667 0 +C C41 1 0.77894825 0.38498657 0.78309036 1 -0.050254 0 -0.090158 -0.106398 0 4.006078 0 +C C42 1 0.76748824 0.26152401 0.78172978 1 -0.002897 0 -0.091912 -0.10771 0 4.000235 0 +C C43 1 0.74938494 0.59776624 0.70629354 1 1.585039 0 0.21143 0.589436 0 4.179982 0 +C C44 1 0.48819167 0.85002679 0.69558098 1 1.551361 0 0.213979 0.581839 0 4.184141 0 +C C45 1 0.35367970 0.84389066 0.69568739 1 -0.050387 0 -0.019948 -0.03665 0 3.975125 0 +C C46 1 0.28507470 0.86611897 0.61087901 1 0.0007 0 -0.087446 -0.101073 0 3.97927 0 +C C47 1 0.16022761 0.86035514 0.60982892 1 -0.021706 0 -0.082821 -0.090742 0 3.965937 0 +C C48 1 0.10205764 0.83271375 0.69383922 1 -0.098305 0 -0.016793 -0.028379 0 3.966227 0 +C C49 1 0.17053395 0.81091897 0.77886425 1 -0.043851 0 -0.089806 -0.101911 0 3.98917 0 +C C50 1 0.29564797 0.81593420 0.77980256 1 -0.003821 0 -0.089017 -0.100263 0 3.993672 0 +C C51 1 0.96699805 0.82861106 0.69370768 1 1.58278 0 0.214178 0.590017 0 4.176627 0 +C C52 1 0.84109447 0.81115913 0.40238385 1 0.510071 0 0.062034 0.110741 0 3.907657 0 +C C53 1 0.84861003 0.80855160 0.30359555 1 -0.068993 0 -0.072757 -0.164309 0 3.931059 0 +C C54 1 0.73856128 0.83025774 0.25007002 1 -0.050416 0 0.018365 0.105704 0 3.97975 0 +C C55 1 0.62516680 0.85100471 0.29908071 1 -0.061185 0 -0.07373 -0.161883 0 3.914839 0 +C C56 1 0.62528510 0.85079338 0.39799329 1 0.54238 0 0.060676 0.111505 0 3.894161 0 +C C57 1 0.74028645 0.83322490 0.14502833 1 0.033502 0 0.021289 0.119385 0 3.968909 0 +C C58 1 0.82384483 0.74470069 0.09284026 1 -0.012785 0 -0.075252 -0.175712 0 3.940284 0 +C C59 1 0.81836208 0.74912877 0.99388375 1 0.492891 0 0.059794 0.106849 0 3.92777 0 +C C60 1 0.65997498 0.92556056 0.99554295 1 0.413824 0 0.057099 0.10356 0 3.920177 0 +C C61 1 0.65672278 0.92568892 0.09445270 1 0.013147 0 -0.076696 -0.175295 0 3.921909 0 +C C62 1 0.29277572 0.91865747 0.30011808 1 1.542456 0 0.21027 0.577401 0 4.196277 0 +C C63 1 0.28166991 0.78524514 0.29877324 1 -0.081111 0 -0.019844 -0.033345 0 3.974231 0 +C C64 1 0.31853130 0.70678040 0.37776498 1 -0.061775 0 -0.086325 -0.098912 0 3.975872 0 +C C65 1 0.30647749 0.58352175 0.37654751 1 -0.04673 0 -0.0815 -0.089586 0 3.962336 0 +C C66 1 0.25795674 0.53665053 0.29601188 1 -0.000686 0 -0.013406 -0.018965 0 3.95654 0 +C C67 1 0.22105573 0.61500693 0.21691178 1 -0.050393 0 -0.09018 -0.106385 0 4.006053 0 +C C68 1 0.23251006 0.73847053 0.21826883 1 -0.003051 0 -0.09191 -0.107704 0 4.000254 0 +C C69 1 0.25062748 0.40223080 0.29371422 1 1.584172 0 0.211422 0.589416 0 4.180229 0 +C C70 1 0.51180787 0.14997051 0.30441475 1 1.550913 0 0.213937 0.581799 0 4.184254 0 +C C71 1 0.64631896 0.15611129 0.30431115 1 -0.050302 0 -0.019966 -0.036622 0 3.975006 0 +C C72 1 0.71492378 0.13388853 0.38912090 1 0.000736 0 -0.087505 -0.101169 0 3.979338 0 +C C73 1 0.83976851 0.13965518 0.39017169 1 -0.02184 0 -0.082819 -0.090852 0 3.965927 0 +C C74 1 0.89793902 0.16729843 0.30615994 1 -0.098064 0 -0.016803 -0.028142 0 3.965995 0 +C C75 1 0.82946454 0.18908853 0.22113566 1 -0.044032 0 -0.089792 -0.101874 0 3.989086 0 +C C76 1 0.70435268 0.18407142 0.22019521 1 -0.003868 0 -0.088939 -0.100293 0 3.993589 0 +C C77 1 0.03299860 0.17139648 0.30629010 1 1.58287 0 0.214135 0.589859 0 4.176739 0 +C C78 1 0.15890057 0.18883824 0.59761761 1 0.509932 0 0.062021 0.110728 0 3.90785 0 +C C79 1 0.15138648 0.19144296 0.69640664 1 -0.069135 0 -0.072733 -0.164367 0 3.931069 0 +C C80 1 0.26143484 0.16973869 0.74993002 1 -0.05045 0 0.018375 0.105824 0 3.979696 0 +C C81 1 0.37483006 0.14899726 0.70092069 1 -0.061195 0 -0.073793 -0.161933 0 3.914839 0 +C C82 1 0.37470793 0.14920495 0.60200817 1 0.542414 0 0.060754 0.111619 0 3.89427 0 +C C83 1 0.25971331 0.16677146 0.85497025 1 0.033554 0 0.021267 0.119383 0 3.968845 0 +C C84 1 0.17615386 0.25529662 0.90716188 1 -0.012732 0 -0.075267 -0.175745 0 3.940313 0 +C C85 1 0.18163659 0.25086854 0.00611554 1 0.49324 0 0.059746 0.106694 0 3.927853 0 +C C86 1 0.34003006 0.07444127 0.00445554 1 0.413805 0 0.057191 0.103724 0 3.920239 0 +C C87 1 0.34328155 0.07431199 0.90554795 1 0.012388 0 -0.076713 -0.175425 0 3.922015 0 +N N88 1 0.73143908 0.83217446 0.44879501 1 -1.241547 0 -0.319675 -0.209126 0 3.516123 0 +N N89 1 0.73765201 0.83791911 0.94602088 1 -1.248181 0 -0.320212 -0.199144 0 3.520586 0 +N N90 1 0.26855523 0.16782199 0.55120646 1 -1.241417 0 -0.319686 -0.209218 0 3.516336 0 +N N91 1 0.26235105 0.16207905 0.05398052 1 -1.248567 0 -0.320271 -0.1992 0 3.520524 0 +O O92 1 0.69805469 0.03326600 0.61883460 1 -1.16823 0 -0.310993 -0.542237 0 2.323471 0 +O O93 1 0.70805717 0.02603054 0.78047156 1 -1.176274 0 -0.322426 -0.561833 0 2.337781 0 +O O94 1 0.74882854 0.65385895 0.62645075 1 -1.165982 0 -0.317458 -0.549734 0 2.324547 0 +O O95 1 0.75299551 0.64561172 0.78826944 1 -1.160905 0 -0.323776 -0.554594 0 2.312936 0 +O O96 1 0.53976902 0.85320925 0.61463209 1 -1.166706 0 -0.311808 -0.54061 0 2.356959 0 +O O97 1 0.54094309 0.85217528 0.77643131 1 -1.168893 0 -0.318417 -0.558027 0 2.335385 0 +O O98 1 0.91262940 0.83599884 0.61305193 1 -1.169842 0 -0.314216 -0.548074 0 2.348265 0 +O O99 1 0.91644923 0.81963303 0.77438655 1 -1.169164 0 -0.319168 -0.551377 0 2.340938 0 +O O100 1 0.30194253 0.96672948 0.38116615 1 -1.168242 0 -0.310968 -0.542205 0 2.323441 0 +O O101 1 0.29193988 0.97397050 0.21953056 1 -1.176242 0 -0.32243 -0.561837 0 2.337797 0 +O O102 1 0.25119355 0.34613977 0.37355692 1 -1.165257 0 -0.317364 -0.549538 0 2.324544 0 +O O103 1 0.24700362 0.35438370 0.21174056 1 -1.160955 0 -0.323892 -0.55478 0 2.313106 0 +O O104 1 0.46023251 0.14677783 0.38536159 1 -1.166705 0 -0.311828 -0.540616 0 2.356868 0 +O O105 1 0.45905790 0.14782849 0.22356363 1 -1.168459 0 -0.318405 -0.558037 0 2.335412 0 +O O106 1 0.08737178 0.16401326 0.38694434 1 -1.169756 0 -0.314241 -0.548061 0 2.34823 0 +O O107 1 0.08354719 0.18036619 0.22560704 1 -1.169302 0 -0.319099 -0.551356 0 2.34107 0 diff --git a/qmof_database/relaxed_structures/qmof-6f631c0.cif b/qmof_database/relaxed_structures/qmof-6f631c0.cif new file mode 100644 index 0000000000000000000000000000000000000000..3e13c1d0c65126d6bf1c5c41a75a5ef0c7482ef6 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-6f631c0.cif @@ -0,0 +1,357 @@ +# generated using pymatgen +data_CoPH28C39N5O7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.62206803 +_cell_length_b 18.71710332 +_cell_length_c 23.76079885 +_cell_angle_alpha 90.00013778 +_cell_angle_beta 90.00021675 +_cell_angle_gamma 89.99998391 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CoPH28C39N5O7 +_chemical_formula_sum 'Co4 P4 H112 C156 N20 O28' +_cell_volume 3834.52099880 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Co Co0 1 0.70165348 0.47954797 0.34129081 1 1.279143 2.588466 0.654833 0.805019 2.835682 2.434492 2.569 +Co Co1 1 0.29834803 0.97954893 0.65871004 1 1.279232 2.588462 0.65485 0.805063 2.83568 2.434445 2.569 +Co Co2 1 0.79834635 0.47954820 0.84129132 1 1.279238 2.588471 0.654864 0.805126 2.835688 2.434354 2.569 +Co Co3 1 0.20165168 0.97954817 0.15870911 1 1.279274 2.588463 0.65485 0.80509 2.83568 2.434376 2.569 +P P4 1 0.47391954 0.13399491 0.59842604 1 2.717932 0.007015 0.261736 0.834518 0.006638 4.812532 0.009 +P P5 1 0.52608334 0.63399398 0.40157248 1 2.718048 0.007014 0.261792 0.834595 0.006637 4.812472 0.009 +P P6 1 0.02607774 0.13399364 0.09842613 1 2.71787 0.007015 0.261751 0.834546 0.006637 4.812655 0.009 +P P7 1 0.97392514 0.63399312 0.90157323 1 2.717698 0.007015 0.261827 0.834595 0.006637 4.812618 0.009 +H H8 1 0.05200194 0.45068939 0.34396743 1 0.08103 0.001261 0.113397 0.08006 0.000167 1.011063 0.001 +H H9 1 0.94800075 0.95068811 0.65603379 1 0.080983 0.001261 0.113418 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0.045 +N N279 1 0.37858920 0.97931620 0.09994311 1 -1.202608 0.048303 -0.335404 -0.249088 0.025775 3.614835 0.045 +N N280 1 0.15310769 0.47288869 0.58366527 1 -1.194358 -0.003926 -0.305396 -0.336853 -0.004088 3.357212 -0.003 +N N281 1 0.84689382 0.97288830 0.41633683 1 -1.194149 -0.003926 -0.305448 -0.336989 -0.004087 3.357116 -0.003 +N N282 1 0.34689386 0.47288418 0.08366328 1 -1.194431 -0.003926 -0.305439 -0.336851 -0.004088 3.357142 -0.003 +N N283 1 0.65310649 0.97288641 0.91633672 1 -1.194103 -0.003927 -0.305449 -0.336852 -0.004088 3.35708 -0.003 +N N284 1 0.97267196 0.48221250 0.78053675 1 -1.199345 0.0433 -0.333133 -0.253938 0.023209 3.610954 0.04 +N N285 1 0.02732723 0.98221375 0.21946411 1 -1.199304 0.043301 -0.333102 -0.253911 0.02321 3.610798 0.04 +N N286 1 0.52732260 0.48221176 0.28053726 1 -1.199238 0.043302 -0.333055 -0.253851 0.02321 3.610854 0.04 +N N287 1 0.47267311 0.98221235 0.71946275 1 -1.19927 0.043302 -0.333139 -0.253947 0.023211 3.611008 0.04 +N N288 1 0.89429243 0.51647823 0.25747856 1 0.799233 -0.009408 0.090693 0.683057 -0.010418 4.441546 -0.01 +N N289 1 0.10570820 0.01648124 0.74252058 1 0.799326 -0.009408 0.090531 0.682894 -0.010416 4.441912 -0.01 +N N290 1 0.60570418 0.51648382 0.75748133 1 0.803704 -0.009407 0.090543 0.682808 -0.010417 4.441691 -0.01 +N N291 1 0.39429413 0.01648313 0.24251991 1 0.803716 -0.009408 0.090493 0.682811 -0.010418 4.441704 -0.01 +N N292 1 0.61447509 0.35195885 0.37850486 1 0.809379 -0.009408 0.090908 0.686908 -0.010419 4.424944 -0.01 +N N293 1 0.38552649 0.85195968 0.62149533 1 0.809417 -0.009408 0.090949 0.687035 -0.01042 4.425233 -0.01 +N N294 1 0.88552520 0.35196013 0.87850423 1 0.809436 -0.009409 0.090936 0.686998 -0.01042 4.425105 -0.01 +N N295 1 0.11447059 0.85196053 0.12149469 1 0.80945 -0.009409 0.090986 0.687004 -0.01042 4.424843 -0.01 +O O296 1 0.41577814 0.05991830 0.61332652 1 -1.426803 0.051339 -0.354781 -0.652102 0.027117 2.377408 0.038 +O O297 1 0.58422363 0.55991893 0.38667143 1 -1.426847 0.051336 -0.354821 -0.652108 0.027116 2.377431 0.038 +O O298 1 0.08422399 0.05991809 0.11332585 1 -1.426836 0.051338 -0.354786 -0.652125 0.027117 2.377396 0.038 +O O299 1 0.91578126 0.55991753 0.88667421 1 -1.426844 0.051337 -0.354787 -0.652117 0.027116 2.377508 0.038 +O O300 1 0.54657382 0.41010463 0.39451612 1 -0.568948 0.070226 -0.182449 -0.449376 0.036569 2.056029 0.062 +O O301 1 0.45342889 0.91010540 0.60548544 1 -0.568975 0.070229 -0.182422 -0.449375 0.036571 2.05609 0.062 +O O302 1 0.95342893 0.41010536 0.89451516 1 -0.568967 0.070231 -0.182467 -0.44943 0.036572 2.056036 0.062 +O O303 1 0.04657030 0.91010573 0.10548388 1 -0.56903 0.070224 -0.182419 -0.449331 0.036568 2.056121 0.062 +O O304 1 0.72617201 0.36082074 0.34363659 1 -0.529715 0.079214 -0.174218 -0.423025 0.041088 2.024362 0.071 +O O305 1 0.27383073 0.86082115 0.65636319 1 -0.529715 0.079212 -0.174242 -0.423095 0.041087 2.02446 0.071 +O O306 1 0.77383024 0.36082096 0.84363581 1 -0.529753 0.07921 -0.174185 -0.423021 0.041086 2.024401 0.071 +O O307 1 0.22616787 0.86082039 0.15636314 1 -0.529662 0.079214 -0.174315 -0.423158 0.041088 2.024217 0.071 +O O308 1 0.57338065 0.29235029 0.39550168 1 -0.477531 0.009668 -0.16563 -0.392451 0.003324 1.914221 0.009 +O O309 1 0.42661981 0.79235160 0.60449671 1 -0.477516 0.009669 -0.16565 -0.392498 0.003324 1.91438 0.009 +O O310 1 0.92661986 0.29235104 0.89550321 1 -0.47751 0.009669 -0.165657 -0.3925 0.003324 1.914362 0.009 +O O311 1 0.07337713 0.79235086 0.10449602 1 -0.477557 0.009669 -0.165635 -0.392454 0.003324 1.914205 0.009 +O O312 1 0.84568595 0.56049471 0.29512587 1 -0.560126 0.068971 -0.177181 -0.443513 0.036341 2.072446 0.061 +O O313 1 0.15431930 0.06049761 0.70487461 1 -0.560293 0.068975 -0.177159 -0.443485 0.036342 2.072467 0.061 +O O314 1 0.65432263 0.56050083 0.79512660 1 -0.559926 0.068972 -0.177171 -0.443495 0.036341 2.072308 0.061 +O O315 1 0.34567798 0.06049897 0.20487304 1 -0.559904 0.068974 -0.177182 -0.443516 0.036343 2.072398 0.061 +O O316 1 0.97247183 0.53621839 0.21644718 1 -0.487016 0.007122 -0.157745 -0.392465 0.001859 1.961035 0.007 +O O317 1 0.02752995 0.03622261 0.78355241 1 -0.487035 0.007124 -0.157672 -0.392413 0.00186 1.961091 0.007 +O O318 1 0.52753014 0.53622399 0.71644900 1 -0.491878 0.007122 -0.157671 -0.392347 0.001859 1.961056 0.007 +O O319 1 0.47247048 0.03622289 0.28355101 1 -0.491883 0.007121 -0.157661 -0.392365 0.001858 1.961057 0.007 +O O320 1 0.85465699 0.45112785 0.26480145 1 -0.536636 0.066401 -0.174393 -0.435794 0.03451 2.028545 0.06 +O O321 1 0.14533642 0.95113066 0.73519682 1 -0.536543 0.0664 -0.17433 -0.435675 0.034511 2.0287 0.06 +O O322 1 0.64532466 0.45113183 0.76480807 1 -0.536439 0.066404 -0.174349 -0.435686 0.034516 2.02872 0.06 +O O323 1 0.35466526 0.95113149 0.23519483 1 -0.536503 0.066408 -0.174291 -0.435633 0.034516 2.028598 0.06 diff --git a/qmof_database/relaxed_structures/qmof-798695d.cif b/qmof_database/relaxed_structures/qmof-798695d.cif new file mode 100644 index 0000000000000000000000000000000000000000..41787fe8eb6cf9294f3e4196a9f68fe6bf8122b6 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-798695d.cif @@ -0,0 +1,225 @@ +# generated using pymatgen +data_AgH5(C2N)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 11.23961099 +_cell_length_b 11.98474630 +_cell_length_c 19.56570865 +_cell_angle_alpha 89.99930867 +_cell_angle_beta 90.00054229 +_cell_angle_gamma 103.20501570 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AgH5(C2N)2 +_chemical_formula_sum 'Ag16 H80 C64 N32' +_cell_volume 2565.88946007 +_cell_formula_units_Z 16 +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 0.63722800 0.65851679 0.04989115 1 0.457985 0 0.453196 0.26213 0 2.065937 0 +Ag Ag1 1 0.76542893 0.24516201 0.18422194 1 0.46843 0 0.449641 0.272762 0 2.113391 0 +Ag Ag2 1 0.86541299 0.83260545 0.03564528 1 0.457908 0 0.454492 0.256493 0 2.085154 0 +Ag Ag3 1 0.48909443 0.75496863 0.76102486 1 0.467987 0 0.45423 0.263432 0 2.153548 0 +Ag Ag4 1 0.86276776 0.34148087 0.54988200 1 0.457563 0 0.453151 0.262059 0 2.065727 0 +Ag Ag5 1 0.73457308 0.75482656 0.68421615 1 0.468407 0 0.449679 0.272779 0 2.113302 0 +Ag Ag6 1 0.63458829 0.16737534 0.53564539 1 0.457871 0 0.454485 0.256517 0 2.084875 0 +Ag Ag7 1 0.01091327 0.24502936 0.26101751 1 0.467985 0 0.454253 0.263323 0 2.153574 0 +Ag Ag8 1 0.36277448 0.34148887 0.95011403 1 0.457894 0 0.453245 0.262182 0 2.065947 0 +Ag Ag9 1 0.23457156 0.75484278 0.81578426 1 0.468754 0 0.449673 0.272793 0 2.113381 0 +Ag Ag10 1 0.13458395 0.16738819 0.96435735 1 0.458014 0 0.454469 0.256504 0 2.084978 0 +Ag Ag11 1 0.51091772 0.24502165 0.23897776 1 0.467875 0 0.454316 0.263377 0 2.153723 0 +Ag Ag12 1 0.13722596 0.65851790 0.45011654 1 0.457805 0 0.453235 0.262232 0 2.065948 0 +Ag Ag13 1 0.26543242 0.24517311 0.31577881 1 0.4685 0 0.449658 0.272801 0 2.113302 0 +Ag Ag14 1 0.36541393 0.83261062 0.46435519 1 0.457993 0 0.454459 0.256515 0 2.084937 0 +Ag Ag15 1 0.98909833 0.75496606 0.73898051 1 0.467957 0 0.454223 0.263364 0 2.153436 0 +H H16 1 0.67136937 0.65547406 0.21717730 1 0.05872 0 0.107726 0.102242 0 1.021623 0 +H H17 1 0.73912984 0.47187344 0.28013423 1 0.097589 0 0.106202 0.106777 0 1.041449 0 +H H18 1 0.72593561 0.46799834 0.00662815 1 0.040154 0 0.086826 0.128141 0 1.035808 0 +H H19 1 0.82132157 0.38214149 0.04166912 1 0.047822 0 0.088706 0.131311 0 1.030127 0 +H H20 1 0.66002454 0.33052345 0.04062981 1 0.073029 0 0.091081 0.141035 0 1.034636 0 +H H21 1 0.79130715 0.01161720 0.27379286 1 0.087442 0 0.10526 0.103612 0 1.038871 0 +H H22 1 0.84759304 0.82770725 0.20509681 1 0.096984 0 0.108192 0.102768 0 1.023087 0 +H H23 1 0.75236107 0.16436852 0.04915171 1 0.052605 0 0.088483 0.134362 0 1.039533 0 +H H24 1 0.87828838 0.11310928 0.01776979 1 0.030848 0 0.082508 0.121762 0 1.052239 0 +H H25 1 0.72693918 0.02935728 0.00719507 1 0.023449 0 0.08723 0.128226 0 1.03301 0 +H H26 1 0.44362753 0.59318281 0.50928746 1 0.0793 0 0.110428 0.109524 0 1.015397 0 +H H27 1 0.48789839 0.55286879 0.64613583 1 0.100686 0 0.111119 0.111296 0 1.010488 0 +H H28 1 0.36407066 0.94881264 0.58940108 1 0.049372 0 0.088295 0.132443 0 1.026917 0 +H H29 1 0.44575894 0.95131857 0.66769542 1 0.073503 0 0.090953 0.139279 0 1.029745 0 +H H30 1 0.28865187 0.87954106 0.66295124 1 0.068789 0 0.089458 0.133651 0 1.0322 0 +H H31 1 0.53131905 0.89135066 0.01861537 1 0.086787 0 0.110843 0.109323 0 1.010745 0 +H H32 1 0.47911878 0.94318973 0.88470684 1 0.085083 0 0.10927 0.107673 0 1.018235 0 +H H33 1 0.60092793 0.59981307 0.82389032 1 0.035986 0 0.08818 0.131956 0 1.031237 0 +H H34 1 0.55262309 0.52953647 0.90221831 1 0.057131 0 0.081591 0.119719 0 1.055506 0 +H H35 1 0.70693569 0.60722722 0.89268390 1 0.085116 0 0.090823 0.139237 0 1.037056 0 +H H36 1 0.82859826 0.34450612 0.71717561 1 0.058553 0 0.107772 0.102303 0 1.021544 0 +H H37 1 0.76086712 0.52812463 0.78012671 1 0.097829 0 0.106198 0.106816 0 1.04117 0 +H H38 1 0.77406230 0.53198892 0.50662220 1 0.040042 0 0.086778 0.128076 0 1.035722 0 +H H39 1 0.67867622 0.61785032 0.54165382 1 0.047945 0 0.08871 0.131276 0 1.030094 0 +H H40 1 0.83998036 0.66946841 0.54061807 1 0.072949 0 0.09103 0.140873 0 1.034682 0 +H H41 1 0.70870954 0.98835965 0.77380408 1 0.087228 0 0.105236 0.103548 0 1.038945 0 +H H42 1 0.65240505 0.17227839 0.70511385 1 0.097051 0 0.108215 0.102815 0 1.023038 0 +H H43 1 0.74764811 0.83563691 0.54914641 1 0.052609 0 0.088511 0.13435 0 1.039336 0 +H H44 1 0.62171055 0.88690006 0.51777772 1 0.030967 0 0.082545 0.121861 0 1.052173 0 +H H45 1 0.77305687 0.97066678 0.50720473 1 0.023404 0 0.087242 0.128212 0 1.032929 0 +H H46 1 0.05635419 0.40681673 0.00928273 1 0.079061 0 0.11044 0.10945 0 1.015496 0 +H H47 1 0.01208426 0.44713274 0.14612902 1 0.100696 0 0.111112 0.111286 0 1.010405 0 +H H48 1 0.13592012 0.05119330 0.08939025 1 0.049412 0 0.088291 0.132428 0 1.026788 0 +H H49 1 0.05424645 0.04868355 0.16769131 1 0.073573 0 0.090985 0.139337 0 1.029791 0 +H H50 1 0.21135037 0.12045942 0.16294337 1 0.0689 0 0.089476 0.133702 0 1.032202 0 +H H51 1 0.96867762 0.10866038 0.51860701 1 0.08707 0 0.110866 0.109461 0 1.010738 0 +H H52 1 0.02090353 0.05681994 0.38470710 1 0.085093 0 0.109278 0.107683 0 1.018101 0 +H H53 1 0.89906724 0.40018940 0.32387320 1 0.035589 0 0.088229 0.132097 0 1.031175 0 +H H54 1 0.94736736 0.47047066 0.40219785 1 0.057155 0 0.081699 0.119725 0 1.055613 0 +H H55 1 0.79305759 0.39276638 0.39266472 1 0.085317 0 0.090832 0.139183 0 1.036958 0 +H H56 1 0.32858818 0.34451857 0.78282533 1 0.058919 0 0.107713 0.102195 0 1.02175 0 +H H57 1 0.26084237 0.52813209 0.71987146 1 0.097665 0 0.106182 0.106816 0 1.041094 0 +H H58 1 0.27407955 0.53200822 0.99338061 1 0.040339 0 0.086815 0.128085 0 1.035674 0 +H H59 1 0.17868844 0.61786591 0.95834220 1 0.048002 0 0.088718 0.131303 0 1.030073 0 +H H60 1 0.33998993 0.66948397 0.95937588 1 0.072853 0 0.091054 0.141116 0 1.034437 0 +H H61 1 0.20868307 0.98838926 0.72620005 1 0.087292 0 0.105173 0.103453 0 1.038935 0 +H H62 1 0.15238944 0.17229661 0.79490172 1 0.096798 0 0.108159 0.102773 0 1.023061 0 +H H63 1 0.24764367 0.83563543 0.95084989 1 0.05265 0 0.088502 0.134381 0 1.039457 0 +H H64 1 0.12171486 0.88689210 0.98222670 1 0.030867 0 0.082551 0.121852 0 1.052179 0 +H H65 1 0.27306351 0.97066036 0.99279375 1 0.023518 0 0.087289 0.128284 0 1.032837 0 +H H66 1 0.55637606 0.40680144 0.49071414 1 0.079403 0 0.110455 0.109469 0 1.015531 0 +H H67 1 0.51211869 0.44713093 0.35386730 1 0.100784 0 0.11118 0.111333 0 1.010486 0 +H H68 1 0.63591752 0.05117412 0.41059899 1 0.049413 0 0.088331 0.132483 0 1.026752 0 +H H69 1 0.55424164 0.04867167 0.33230159 1 0.073329 0 0.090963 0.139277 0 1.029943 0 +H H70 1 0.71134603 0.12044917 0.33704883 1 0.068847 0 0.089483 0.133692 0 1.032168 0 +H H71 1 0.46870932 0.10867394 0.98138214 1 0.08731 0 0.110824 0.109506 0 1.010577 0 +H H72 1 0.52092891 0.05682638 0.11528556 1 0.08452 0 0.10932 0.107743 0 1.018 0 +H H73 1 0.39905415 0.40017795 0.17611945 1 0.036055 0 0.088254 0.132132 0 1.031206 0 +H H74 1 0.44736063 0.47046140 0.09779198 1 0.057378 0 0.081633 0.119769 0 1.055337 0 +H H75 1 0.29304729 0.39275267 0.10732230 1 0.084526 0 0.090842 0.139207 0 1.036881 0 +H H76 1 0.17140402 0.65549868 0.28282906 1 0.058689 0 0.107791 0.102357 0 1.021524 0 +H H77 1 0.23916063 0.47189739 0.21987183 1 0.097673 0 0.106142 0.106741 0 1.041344 0 +H H78 1 0.22592924 0.46798587 0.49337992 1 0.040344 0 0.086811 0.128143 0 1.035754 0 +H H79 1 0.32131429 0.38213132 0.45833756 1 0.048133 0 0.088728 0.13136 0 1.030146 0 +H H80 1 0.16001939 0.33051840 0.45936717 1 0.072906 0 0.091108 0.141154 0 1.034672 0 +H H81 1 0.29127795 0.01162796 0.22620058 1 0.087398 0 0.105194 0.103433 0 1.039048 0 +H H82 1 0.34758182 0.82771779 0.29489031 1 0.097096 0 0.108275 0.10283 0 1.023105 0 +H H83 1 0.25236609 0.16436194 0.45085366 1 0.053001 0 0.08848 0.134375 0 1.039286 0 +H H84 1 0.37829188 0.11308676 0.48222797 1 0.030645 0 0.082508 0.121781 0 1.052293 0 +H H85 1 0.22694747 0.02933546 0.49279738 1 0.023372 0 0.087273 0.128235 0 1.033115 0 +H H86 1 0.94363302 0.59318458 0.99071990 1 0.079072 0 0.110425 0.109508 0 1.015448 0 +H H87 1 0.98789028 0.55285654 0.85387411 1 0.100613 0 0.111082 0.111234 0 1.01036 0 +H H88 1 0.86404619 0.94880622 0.91059858 1 0.049571 0 0.08828 0.13244 0 1.026923 0 +H H89 1 0.94574159 0.95131006 0.83230416 1 0.073616 0 0.090977 0.139396 0 1.029629 0 +H H90 1 0.78863671 0.87952649 0.83704648 1 0.068597 0 0.089446 0.133677 0 1.032207 0 +H H91 1 0.03133472 0.89136416 0.48139101 1 0.086529 0 0.110869 0.109306 0 1.010885 0 +H H92 1 0.97913471 0.94320127 0.61529808 1 0.085275 0 0.109308 0.107646 0 1.018257 0 +H H93 1 0.10092196 0.59981278 0.67611665 1 0.035724 0 0.088242 0.132083 0 1.031162 0 +H H94 1 0.05263253 0.52953156 0.59778790 1 0.057172 0 0.081611 0.1197 0 1.055507 0 +H H95 1 0.20694606 0.60723671 0.60733126 1 0.085227 0 0.090783 0.139086 0 1.036906 0 +C C96 1 0.72628756 0.46127400 0.11566946 1 0.978998 0 0.184796 0.36142 0 3.971237 0 +C C97 1 0.69470634 0.58015483 0.19528270 1 0.389939 0 -0.034802 -0.07862 0 4.07183 0 +C C98 1 0.72896210 0.48945542 0.22643764 1 0.334515 0 -0.034783 -0.07655 0 4.075727 0 +C C99 1 0.73386034 0.40757032 0.04763790 1 -0.084208 0 -0.245332 -0.465222 0 3.955369 0 +C C100 1 0.79685579 0.03104888 0.10946142 1 0.975247 0 0.185382 0.363067 0 3.966047 0 +C C101 1 0.79904521 0.99718326 0.21948755 1 0.363302 0 -0.034491 -0.082072 0 4.084423 0 +C C102 1 0.82725409 0.90592685 0.18556331 1 0.311357 0 -0.030356 -0.073881 0 4.075369 0 +C C103 1 0.78806145 0.08731922 0.04234325 1 -0.022433 0 -0.246643 -0.460716 0 3.962619 0 +C C104 1 0.40930804 0.79015270 0.61469350 1 0.982025 0 0.190706 0.370459 0 3.965649 0 +C C105 1 0.43884452 0.64456543 0.55436970 1 0.334004 0 -0.031578 -0.085571 0 4.075462 0 +C C106 1 0.45983706 0.62423348 0.62210058 1 0.344258 0 -0.029137 -0.074773 0 4.073625 0 +C C107 1 0.37564979 0.89855919 0.63476229 1 -0.087455 0 -0.242027 -0.459808 0 3.941602 0 +C C108 1 0.57676125 0.71233770 0.90400602 1 0.986457 0 0.189732 0.371034 0 3.964674 0 +C C109 1 0.53920735 0.84667975 0.97121995 1 0.323477 0 -0.028446 -0.075788 0 4.069692 0 +C C110 1 0.51381608 0.87260416 0.90497583 1 0.331157 0 -0.030047 -0.078585 0 4.068804 0 +C C111 1 0.61166880 0.60674295 0.87963735 1 -0.086209 0 -0.243872 -0.457571 0 3.940297 0 +C C112 1 0.77371066 0.53871829 0.61566141 1 0.979068 0 0.185024 0.361837 0 3.970995 0 +C C113 1 0.80527957 0.41983264 0.69527725 1 0.390341 0 -0.034752 -0.078553 0 4.071636 0 +C C114 1 0.77102940 0.51053840 0.72642826 1 0.333757 0 -0.034925 -0.076708 0 4.075565 0 +C C115 1 0.76614424 0.59241970 0.54762941 1 -0.084317 0 -0.245193 -0.464947 0 3.955066 0 +C C116 1 0.70314777 0.96895123 0.60947429 1 0.97665 0 0.185211 0.362629 0 3.966379 0 +C C117 1 0.70096382 0.00279876 0.71949795 1 0.363485 0 -0.034451 -0.081944 0 4.084422 0 +C C118 1 0.67275109 0.09406000 0.68557082 1 0.311441 0 -0.030373 -0.074155 0 4.075498 0 +C C119 1 0.71193703 0.91269399 0.54235199 1 -0.023161 0 -0.24668 -0.460728 0 3.962421 0 +C C120 1 0.09068888 0.20985113 0.11469247 1 0.981512 0 0.190652 0.370405 0 3.965831 0 +C C121 1 0.06114481 0.35543681 0.05436180 1 0.334158 0 -0.031555 -0.085471 0 4.075773 0 +C C122 1 0.04015366 0.37576249 0.12209497 1 0.344411 0 -0.029129 -0.074814 0 4.073805 0 +C C123 1 0.12434505 0.10144943 0.13476329 1 -0.087423 0 -0.242104 -0.459986 0 3.94176 0 +C C124 1 0.92324593 0.28766861 0.40398987 1 0.987076 0 0.189632 0.370721 0 3.964967 0 +C C125 1 0.96079237 0.15332797 0.47121421 1 0.323375 0 -0.028521 -0.076062 0 4.07034 0 +C C126 1 0.98619337 0.12741156 0.40496889 1 0.331406 0 -0.030081 -0.078726 0 4.069327 0 +C C127 1 0.88833658 0.39326119 0.37961459 1 -0.086224 0 -0.244059 -0.457575 0 3.940279 0 +C C128 1 0.27371760 0.53873167 0.88433828 1 0.979246 0 0.184894 0.361663 0 3.971127 0 +C C129 1 0.30527340 0.41984132 0.80472401 1 0.390377 0 -0.034653 -0.078502 0 4.071936 0 +C C130 1 0.27101743 0.51055100 0.77357418 1 0.333986 0 -0.034976 -0.076713 0 4.075638 0 +C C131 1 0.26615153 0.59243366 0.95236983 1 -0.084554 0 -0.245342 -0.465302 0 3.955008 0 +C C132 1 0.20313636 0.96895074 0.89052996 1 0.97632 0 0.185337 0.362952 0 3.966285 0 +C C133 1 0.20094083 0.00282062 0.78050690 1 0.363358 0 -0.034558 -0.08203 0 4.084189 0 +C C134 1 0.17273531 0.09407618 0.81443574 1 0.311205 0 -0.030296 -0.074023 0 4.075425 0 +C C135 1 0.21193590 0.91268727 0.95764966 1 -0.023286 0 -0.246703 -0.460855 0 3.962511 0 +C C136 1 0.59068877 0.20983667 0.38530453 1 0.982045 0 0.190674 0.370223 0 3.965769 0 +C C137 1 0.56116168 0.35542226 0.44563292 1 0.334438 0 -0.031591 -0.085456 0 4.07574 0 +C C138 1 0.54017591 0.37576023 0.37790102 1 0.343612 0 -0.029224 -0.075003 0 4.073694 0 +C C139 1 0.62434195 0.10142759 0.36523215 1 -0.087539 0 -0.242034 -0.459808 0 3.941695 0 +C C140 1 0.42324719 0.28765942 0.09599915 1 0.986213 0 0.189769 0.371038 0 3.965263 0 +C C141 1 0.46082047 0.15333886 0.02877756 1 0.322315 0 -0.028421 -0.07605 0 4.069759 0 +C C142 1 0.48621620 0.12741446 0.09502322 1 0.331578 0 -0.030157 -0.078698 0 4.069124 0 +C C143 1 0.38832760 0.39324470 0.12037498 1 -0.085911 0 -0.244072 -0.457858 0 3.940298 0 +C C144 1 0.22629066 0.46127880 0.38433610 1 0.979191 0 0.184971 0.361663 0 3.971084 0 +C C145 1 0.19472757 0.58017389 0.30472435 1 0.390283 0 -0.034778 -0.078659 0 4.071724 0 +C C146 1 0.22898692 0.48947673 0.27356976 1 0.334109 0 -0.034819 -0.076576 0 4.075397 0 +C C147 1 0.23385634 0.40755941 0.45236657 1 -0.08476 0 -0.245368 -0.465419 0 3.955439 0 +C C148 1 0.29685876 0.03105273 0.39053191 1 0.976443 0 0.185247 0.362732 0 3.966303 0 +C C149 1 0.29902538 0.99719229 0.28050672 1 0.362974 0 -0.034392 -0.081808 0 4.08474 0 +C C150 1 0.32724119 0.90593277 0.31442822 1 0.311206 0 -0.030436 -0.074113 0 4.075529 0 +C C151 1 0.28807211 0.08730228 0.45765626 1 -0.023228 0 -0.246657 -0.460656 0 3.96256 0 +C C152 1 0.90929491 0.79014332 0.88530504 1 0.981599 0 0.19063 0.37036 0 3.965871 0 +C C153 1 0.93884486 0.64456366 0.94564082 1 0.334624 0 -0.031504 -0.085426 0 4.075667 0 +C C154 1 0.95982807 0.62423452 0.87790663 1 0.34403 0 -0.029185 -0.074974 0 4.073796 0 +C C155 1 0.87563477 0.89854329 0.86523371 1 -0.087447 0 -0.242083 -0.460096 0 3.94196 0 +C C156 1 0.07675977 0.71234306 0.59599997 1 0.986644 0 0.18986 0.371111 0 3.964697 0 +C C157 1 0.03922175 0.84669657 0.52878483 1 0.323029 0 -0.028511 -0.075867 0 4.069899 0 +C C158 1 0.01383760 0.87261648 0.59502913 1 0.331582 0 -0.030146 -0.078507 0 4.069033 0 +C C159 1 0.11166296 0.60674702 0.62037372 1 -0.086053 0 -0.243955 -0.457541 0 3.940206 0 +N N160 1 0.69326332 0.56188199 0.12544528 1 -1.218554 0 -0.406908 -0.303813 0 3.66698 0 +N N161 1 0.74915263 0.41498696 0.17604369 1 -1.183163 0 -0.405878 -0.31539 0 3.638126 0 +N N162 1 0.77948387 0.07550991 0.17131841 1 -1.176944 0 -0.402761 -0.312031 0 3.637118 0 +N N163 1 0.82569911 0.92799485 0.11633138 1 -1.214156 0 -0.410847 -0.307652 0 3.682065 0 +N N164 1 0.40738597 0.74937103 0.55014602 1 -1.19844 0 -0.407559 -0.306007 0 3.6775 0 +N N165 1 0.44117470 0.71654513 0.65964240 1 -1.199762 0 -0.407528 -0.314929 0 3.653839 0 +N N166 1 0.53787138 0.78753379 0.86295116 1 -1.190063 0 -0.40349 -0.311999 0 3.650737 0 +N N167 1 0.57872973 0.74553077 0.97015889 1 -1.176054 0 -0.408885 -0.314173 0 3.67582 0 +N N168 1 0.80672879 0.43811010 0.62543868 1 -1.218613 0 -0.407032 -0.304069 0 3.667197 0 +N N169 1 0.75084935 0.58500946 0.67603312 1 -1.1827 0 -0.405962 -0.315619 0 3.638186 0 +N N170 1 0.72052347 0.92448319 0.67132455 1 -1.177614 0 -0.402603 -0.311682 0 3.637171 0 +N N171 1 0.67430378 0.07199830 0.61634367 1 -1.214187 0 -0.410853 -0.307392 0 3.682044 0 +N N172 1 0.09260447 0.25063985 0.05014521 1 -1.19805 0 -0.40754 -0.305983 0 3.677776 0 +N N173 1 0.05882346 0.28345709 0.15963604 1 -1.199968 0 -0.40749 -0.314735 0 3.65408 0 +N N174 1 0.96214022 0.21247151 0.36294447 1 -1.190388 0 -0.403448 -0.311774 0 3.651204 0 +N N175 1 0.92127032 0.25447098 0.47014502 1 -1.17635 0 -0.408729 -0.31379 0 3.675884 0 +N N176 1 0.30673458 0.43811937 0.87456092 1 -1.219056 0 -0.406913 -0.303841 0 3.667148 0 +N N177 1 0.25084574 0.58502382 0.82396507 1 -1.1832 0 -0.405886 -0.315544 0 3.638345 0 +N N178 1 0.22050560 0.92448970 0.82867859 1 -1.176704 0 -0.402624 -0.311756 0 3.637064 0 +N N179 1 0.17429481 0.07200478 0.88366613 1 -1.214323 0 -0.410836 -0.307548 0 3.68198 0 +N N180 1 0.59260892 0.25061404 0.44985558 1 -1.198484 0 -0.407557 -0.305934 0 3.677568 0 +N N181 1 0.55883334 0.28345027 0.34035512 1 -1.199465 0 -0.407583 -0.314693 0 3.653881 0 +N N182 1 0.46214748 0.21246594 0.13705096 1 -1.189359 0 -0.403465 -0.3119 0 3.651042 0 +N N183 1 0.42128351 0.25448264 0.02984476 1 -1.175778 0 -0.40893 -0.31413 0 3.676287 0 +N N184 1 0.19326739 0.56188782 0.37456037 1 -1.218631 0 -0.407002 -0.304053 0 3.667253 0 +N N185 1 0.24916423 0.41499795 0.32396388 1 -1.183078 0 -0.405941 -0.315451 0 3.637959 0 +N N186 1 0.27947649 0.07551561 0.32867858 1 -1.177087 0 -0.402708 -0.311848 0 3.637153 0 +N N187 1 0.32569974 0.92800051 0.38365946 1 -1.214128 0 -0.410802 -0.307514 0 3.681837 0 +N N188 1 0.90738363 0.74936147 0.94985690 1 -1.198112 0 -0.407489 -0.305898 0 3.677722 0 +N N189 1 0.94115676 0.71653735 0.84036300 1 -1.199806 0 -0.407404 -0.31457 0 3.653941 0 +N N190 1 0.03788041 0.78753935 0.63705815 1 -1.190435 0 -0.403489 -0.311984 0 3.650653 0 +N N191 1 0.07873593 0.74553555 0.52984329 1 -1.175853 0 -0.408967 -0.314278 0 3.675686 0 diff --git a/qmof_database/relaxed_structures/qmof-7a5b1ce.cif b/qmof_database/relaxed_structures/qmof-7a5b1ce.cif new file mode 100644 index 0000000000000000000000000000000000000000..51367a9faa30a7d8828b71e97e03a0b2aab0a11d --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-7a5b1ce.cif @@ -0,0 +1,197 @@ +# generated using pymatgen +data_SmH23C40O11 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 12.13632325 +_cell_length_b 12.08710847 +_cell_length_c 13.19102969 +_cell_angle_alpha 67.94445457 +_cell_angle_beta 88.43390770 +_cell_angle_gamma 76.99819994 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural SmH23C40O11 +_chemical_formula_sum 'Sm2 H46 C80 O22' +_cell_volume 1743.94620139 +_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 +Sm Sm0 1 0.60038466 0.30636145 0.40723090 1 0 2.258088 0 1.70072 0 0 2.111276 0 2.17353 0 0 2.214533 0 2.019789 0 0 1.503389 2.077122 0 2.208746 0 +Sm Sm1 1 0.39961624 0.69363877 0.59276957 1 0 2.258086 0 1.700739 0 0 2.111279 0 2.173543 0 0 2.21453 0 2.019809 0 0 1.503413 2.077137 0 2.208777 0 +H H2 1 0.61580613 0.34563366 0.05354995 1 0 0.120361 0 0.963972 0 0 0.127807 0 1.028009 0 0 0.132413 0 1.02518 0 0 0.106287 0.124555 0 1.030013 0 +H H3 1 0.38419292 0.65436748 0.94644873 1 0 0.12036 0 0.963964 0 0 0.127814 0 1.028001 0 0 0.132414 0 1.025178 0 0 0.106276 0.124567 0 1.029982 0 +H H4 1 0.48651145 0.29789956 0.93826848 1 0 0.092174 0 0.96428 0 0 0.101799 0 1.02785 0 0 0.103777 0 1.027374 0 0 0.103562 0.100352 0 1.028126 0 +H H5 1 0.51348818 0.70209884 0.06173189 1 0 0.092336 0 0.964206 0 0 0.10194 0 1.027786 0 0 0.103921 0 1.027305 0 0 0.103619 0.100494 0 1.028071 0 +H H6 1 0.33650330 0.42439231 0.24504206 1 0 0.144007 0 0.945774 0 0 0.152883 0 1.006548 0 0 0.157822 0 1.004137 0 0 0.114502 0.149287 0 1.00865 0 +H H7 1 0.66349577 0.57560884 0.75495890 1 0 0.143975 0 0.945825 0 0 0.152852 0 1.006595 0 0 0.15779 0 1.004184 0 0 0.114489 0.149261 0 1.008697 0 +H H8 1 0.98078254 0.39186189 0.18487282 1 0 0.160439 0 0.932088 0 0 0.168759 0 0.989931 0 0 0.17411 0 0.986644 0 0 0.118348 0.164941 0 0.992445 0 +H H9 1 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0 -0.118653 -0.344838 0 3.922977 0 +C C109 1 0.72893049 0.81710660 0.57324152 1 0 -0.32295 0 3.675081 0 0 -0.354128 0 3.933243 0 0 -0.36779 0 3.947267 0 0 -0.118744 -0.34496 0 3.923042 0 +C C110 1 0.35633771 0.04993732 0.29540225 1 0 -0.059163 0 3.774806 0 0 -0.084235 0 4.034615 0 0 -0.079584 0 4.055747 0 0 -0.085659 -0.086788 0 4.020216 0 +C C111 1 0.64366403 0.95006288 0.70459971 1 0 -0.059219 0 3.774821 0 0 -0.084265 0 4.034619 0 0 -0.079611 0 4.05575 0 0 -0.085716 -0.086815 0 4.020212 0 +C C112 1 0.42849441 0.09429303 0.34027342 1 0 -0.207493 0 3.704325 0 0 -0.22816 0 3.960153 0 0 -0.238815 0 3.980044 0 0 -0.096828 -0.221585 0 3.947134 0 +C C113 1 0.57150631 0.90570810 0.65972749 1 0 -0.207576 0 3.70436 0 0 -0.228218 0 3.960226 0 0 -0.238873 0 3.980116 0 0 -0.096833 -0.221645 0 3.947199 0 +C C114 1 0.19911590 0.94160269 0.21131890 1 0 0.047411 0 3.725643 0 0 0.05851 0 3.953824 0 0 0.058077 0 3.974408 0 0 0.006108 0.058872 0 3.939497 0 +C C115 1 0.80088481 0.05839845 0.78868126 1 0 0.047346 0 3.725596 0 0 0.058427 0 3.953791 0 0 0.057993 0 3.974379 0 0 0.00606 0.058792 0 3.939459 0 +C C116 1 0.15794853 0.98820967 0.10152133 1 0 -0.119522 0 3.743087 0 0 -0.139611 0 3.991749 0 0 -0.143023 0 4.012764 0 0 -0.088524 -0.137258 0 3.97748 0 +C C117 1 0.84205053 0.01179147 0.89847962 1 0 -0.119543 0 3.742966 0 0 -0.139632 0 3.991626 0 0 -0.143059 0 4.012632 0 0 -0.088555 -0.137286 0 3.97737 0 +C C118 1 0.19428752 0.92351872 0.03402862 1 0 -0.046914 0 3.765827 0 0 -0.063079 0 4.017608 0 0 -0.06297 0 4.037047 0 0 -0.081719 -0.062965 0 4.00426 0 +C C119 1 0.80571008 0.07648152 0.96597194 1 0 -0.046852 0 3.765791 0 0 -0.063031 0 4.017591 0 0 -0.062923 0 4.037035 0 0 -0.081629 -0.062924 0 4.004256 0 +C C120 1 0.27385236 0.81153345 0.07496164 1 0 -0.075695 0 3.766792 0 0 -0.089399 0 4.018597 0 0 -0.091526 0 4.037589 0 0 -0.088051 -0.087974 0 4.00565 0 +C C121 1 0.72614607 0.18846678 0.92503890 1 0 -0.075749 0 3.766812 0 0 -0.089457 0 4.01863 0 0 -0.091593 0 4.037631 0 0 -0.088111 -0.088033 0 4.005692 0 +C C122 1 0.31525971 0.76340517 0.18409392 1 0 -0.062373 0 3.712023 0 0 -0.087516 0 3.958685 0 0 -0.086746 0 3.976874 0 0 -0.078277 -0.08774 0 3.945861 0 +C C123 1 0.68473871 0.23659507 0.81590586 1 0 -0.06235 0 3.711975 0 0 -0.087498 0 3.958643 0 0 -0.086725 0 3.976825 0 0 -0.078281 -0.087727 0 3.945826 0 +C C124 1 0.27723827 0.82649361 0.25315262 1 0 -0.094207 0 3.716008 0 0 -0.076069 0 3.945239 0 0 -0.082811 0 3.965725 0 0 -0.011191 -0.071423 0 3.930892 0 +C C125 1 0.72276200 0.17350570 0.74684894 1 0 -0.094212 0 3.716057 0 0 -0.076044 0 3.945256 0 0 -0.082787 0 3.965741 0 0 -0.011189 -0.071402 0 3.930905 0 +C C126 1 0.31498062 0.76913395 0.37179102 1 0 0.647736 0 3.925127 0 0 0.601274 0 4.214153 0 0 0.63365 0 4.213061 0 0 0.201412 0.57849 0 4.218855 0 +C C127 1 0.68502009 0.23086718 0.62820913 1 0 0.647706 0 3.925194 0 0 0.601239 0 4.214226 0 0 0.633617 0 4.213133 0 0 0.201418 0.578464 0 4.218912 0 +O O128 1 0.45606223 0.20721514 0.44812233 1 0 -0.75779 0 2.010643 0 0 -0.702407 0 2.269779 0 0 -0.738276 0 2.259127 0 0 -0.460295 -0.683812 0 2.274423 0 +O O129 1 0.54393663 0.79278692 0.55187680 1 0 -0.757785 0 2.01058 0 0 -0.702373 0 2.269741 0 0 -0.738237 0 2.259085 0 0 -0.460269 -0.683791 0 2.2744 0 +O O130 1 0.55633535 0.40170244 0.22002476 1 0 -0.701754 0 2.018916 0 0 -0.650313 0 2.265079 0 0 -0.683552 0 2.256604 0 0 -0.430092 -0.632907 0 2.269222 0 +O O131 1 0.44366409 0.59829687 0.77997606 1 0 -0.701748 0 2.018972 0 0 -0.650313 0 2.2651 0 0 -0.683549 0 2.256624 0 0 -0.43011 -0.632914 0 2.269264 0 +O O132 1 0.70701889 0.15360646 0.35425446 1 0 -0.717331 0 1.988881 0 0 -0.66735 0 2.237827 0 0 -0.700671 0 2.226177 0 0 -0.428474 -0.650287 0 2.24361 0 +O O133 1 0.29298200 0.84639375 0.64574524 1 0 -0.717324 0 1.988884 0 0 -0.667322 0 2.237865 0 0 -0.700642 0 2.226218 0 0 -0.428475 -0.65026 0 2.243654 0 +O O134 1 0.18859530 0.37834753 0.14122077 1 0 -0.237195 0 2.396685 0 0 -0.16339 0 2.616057 0 0 -0.181906 0 2.617931 0 0 -0.10878 -0.150914 0 2.614488 0 +O O135 1 0.81140452 0.62164994 0.85877991 1 0 -0.237245 0 2.396818 0 0 -0.163453 0 2.616188 0 0 -0.181971 0 2.618061 0 0 -0.108737 -0.150973 0 2.614611 0 +O O136 1 0.81277918 0.35391956 0.08263278 1 0 -0.506661 0 2.092819 0 0 -0.453997 0 2.303636 0 0 -0.475407 0 2.294067 0 0 -0.329035 -0.438697 0 2.309506 0 +O O137 1 0.18722147 0.64607791 0.91736788 1 0 -0.506795 0 2.092684 0 0 -0.454058 0 2.303611 0 0 -0.475464 0 2.294035 0 0 -0.329076 -0.43877 0 2.309499 0 +O O138 1 0.20747028 0.51787759 0.79613370 1 0 -0.620679 0 2.028503 0 0 -0.570181 0 2.259172 0 0 -0.59658 0 2.252985 0 0 -0.292217 -0.551297 0 2.263138 0 +O O139 1 0.79252731 0.48212266 0.20386458 1 0 -0.62073 0 2.028519 0 0 -0.570267 0 2.259167 0 0 -0.596669 0 2.252985 0 0 -0.292246 -0.551382 0 2.263141 0 +O O140 1 0.29569600 0.54285889 0.63889688 1 0 -0.771498 0 1.986759 0 0 -0.718613 0 2.238576 0 0 -0.752574 0 2.221362 0 0 -0.433513 -0.700841 0 2.247678 0 +O O141 1 0.70430121 0.45714319 0.36110078 1 0 -0.771437 0 1.986855 0 0 -0.718563 0 2.238656 0 0 -0.752524 0 2.22144 0 0 -0.433481 -0.700793 0 2.247764 0 +O O142 1 0.08753370 0.16524873 0.39921151 1 0 -0.239216 0 2.373288 0 0 -0.163478 0 2.588919 0 0 -0.181658 0 2.588712 0 0 -0.113058 -0.151276 0 2.588648 0 +O O143 1 0.91246721 0.83475149 0.60078971 1 0 -0.239216 0 2.373311 0 0 -0.163485 0 2.588947 0 0 -0.181668 0 2.588744 0 0 -0.113055 -0.151289 0 2.588672 0 +O O144 1 0.25617435 0.80508471 0.43934874 1 0 -0.668883 0 2.021613 0 0 -0.619627 0 2.256418 0 0 -0.650771 0 2.250937 0 0 -0.358356 -0.602343 0 2.260102 0 +O O145 1 0.74382655 0.19491550 0.56065096 1 0 -0.668875 0 2.021638 0 0 -0.619626 0 2.25646 0 0 -0.650769 0 2.250974 0 0 -0.358362 -0.602349 0 2.260136 0 +O O146 1 0.40751899 0.68483567 0.40514952 1 0 -0.730486 0 2.02978 0 0 -0.671538 0 2.2663 0 0 -0.703298 0 2.256162 0 0 -0.371353 -0.65363 0 2.273051 0 +O O147 1 0.59248090 0.31516547 0.59485066 1 0 -0.730455 0 2.029815 0 0 -0.671505 0 2.266335 0 0 -0.703265 0 2.256196 0 0 -0.371332 -0.653602 0 2.273077 0 +O O148 1 0.42686499 0.46891505 0.39705379 1 0 -0.906755 0 1.831942 0 0 -0.864982 0 2.021281 0 0 -0.888568 0 1.984975 0 0 -0.623938 -0.853555 0 2.043609 0 +O O149 1 0.57313489 0.53108609 0.60294563 1 0 -0.906744 0 1.831956 0 0 -0.864972 0 2.0213 0 0 -0.888562 0 1.985 0 0 -0.623937 -0.853545 0 2.043625 0 diff --git a/qmof_database/relaxed_structures/qmof-7d2a229.cif b/qmof_database/relaxed_structures/qmof-7d2a229.cif new file mode 100644 index 0000000000000000000000000000000000000000..80df5cc6ca3a6cd62d582067e32776f551c1ccdd --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-7d2a229.cif @@ -0,0 +1,98 @@ +# generated using pymatgen +data_NaH16(C3N)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.26304461 +_cell_length_b 8.26343481 +_cell_length_c 10.32906126 +_cell_angle_alpha 73.80913520 +_cell_angle_beta 73.79612842 +_cell_angle_gamma 72.32355824 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural NaH16(C3N)4 +_chemical_formula_sum 'Na2 H32 C24 N8' +_cell_volume 630.59784283 +_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 +Na Na0 1 0.11384633 0.88610408 0.24998063 1 0 0.64936 0.723902 0 0.658427 0 +Na Na1 1 0.88617656 0.11391672 0.74998861 1 0 0.649345 0.723893 0 0.658437 0 +H H2 1 0.67967641 0.10584601 0.28445658 1 0 0.10048 0.062766 0 1.018027 0 +H H3 1 0.89413596 0.32033739 0.21549423 1 0 0.100462 0.062892 0 1.017475 0 +H H4 1 0.32032054 0.89412254 0.71554756 1 0 0.100431 0.062728 0 1.017996 0 +H H5 1 0.10583393 0.67959845 0.78454650 1 0 0.10043 0.062883 0 1.017573 0 +H H6 1 0.43170917 0.15646688 0.18096337 1 0 0.096161 0.101437 0 1.046433 0 +H H7 1 0.84352525 0.56831243 0.31902998 1 0 0.09622 0.101431 0 1.046464 0 +H H8 1 0.56829147 0.84347696 0.81904547 1 0 0.096187 0.101435 0 1.046422 0 +H H9 1 0.15644420 0.43167025 0.68096360 1 0 0.096215 0.101418 0 1.04638 0 +H H10 1 0.76119687 0.79408518 0.92138168 1 0 0.094057 0.092337 0 1.080587 0 +H H11 1 0.20588216 0.23875208 0.57861520 1 0 0.094001 0.092472 0 1.080363 0 +H H12 1 0.23884634 0.20591492 0.07859345 1 0 0.09403 0.092419 0 1.080302 0 +H H13 1 0.79406884 0.76128909 0.42141493 1 0 0.094008 0.092419 0 1.080235 0 +H H14 1 0.99260347 0.76207985 0.03593172 1 0 0.104336 0.063585 0 1.030813 0 +H H15 1 0.23795420 0.00732435 0.46402787 1 0 0.104335 0.063724 0 1.030463 0 +H H16 1 0.00742601 0.23790975 0.96406432 1 0 0.104362 0.063465 0 1.030941 0 +H H17 1 0.76201503 0.99268442 0.53603834 1 0 0.104369 0.063761 0 1.030402 0 +H H18 1 0.46048233 0.80008483 0.31874399 1 0 0.275456 0.25649 0 1.003513 0 +H H19 1 0.19997759 0.53942597 0.18124369 1 0 0.275637 0.256823 0 1.003461 0 +H H20 1 0.53951693 0.19993972 0.68124711 1 0 0.275516 0.25652 0 1.003273 0 +H H21 1 0.80002969 0.46058170 0.81873875 1 0 0.275612 0.256797 0 1.003421 0 +H H22 1 0.33740268 0.71701955 0.46277051 1 0 0.277119 0.25116 0 1.017533 0 +H H23 1 0.28302027 0.66254404 0.03720313 1 0 0.277172 0.25143 0 1.017157 0 +H H24 1 0.66257981 0.28301660 0.53722175 1 0 0.277173 0.251245 0 1.017369 0 +H H25 1 0.71700491 0.33743251 0.96277646 1 0 0.277142 0.251258 0 1.017253 0 +H H26 1 0.35081333 0.47316555 0.39232692 1 0 0.098365 0.07092 0 1.015475 0 +H H27 1 0.52680164 0.64916597 0.10768381 1 0 0.098301 0.070766 0 1.015534 0 +H H28 1 0.64916058 0.52687966 0.60766524 1 0 0.098393 0.070957 0 1.015375 0 +H H29 1 0.47320480 0.35082999 0.89231401 1 0 0.098316 0.070794 0 1.015484 0 +H H30 1 0.56916267 0.49073755 0.34587180 1 0 0.083024 0.03638 0 1.032622 0 +H H31 1 0.50924477 0.43079773 0.15416327 1 0 0.083051 0.036362 0 1.032562 0 +H H32 1 0.43081055 0.50928032 0.65413727 1 0 0.082982 0.036286 0 1.032651 0 +H H33 1 0.49075856 0.56919561 0.84585133 1 0 0.083078 0.036349 0 1.032651 0 +C C34 1 0.69369711 0.04001572 0.20200343 1 0 0.00919 0.053077 0 4.101373 0 +C C35 1 0.95997976 0.30632887 0.29794814 1 0 0.009046 0.052766 0 4.100745 0 +C C36 1 0.30630547 0.95995548 0.79799886 1 0 0.009139 0.052933 0 4.101236 0 +C C37 1 0.04001398 0.69364748 0.70206853 1 0 0.009158 0.052839 0 4.100949 0 +C C38 1 0.55384122 0.06946961 0.14247783 1 0 -0.110031 -0.216631 0 4.01348 0 +C C39 1 0.93052473 0.44618302 0.35748852 1 0 -0.110193 -0.216635 0 4.013275 0 +C C40 1 0.44617418 0.93051078 0.85750792 1 0 -0.11006 -0.216468 0 4.013336 0 +C C41 1 0.06947286 0.55381808 0.64250045 1 0 -0.11019 -0.216604 0 4.013274 0 +C C42 1 0.73437423 0.86745198 0.00090666 1 0 -0.121184 -0.243615 0 4.048915 0 +C C43 1 0.13255212 0.26560904 0.49906206 1 0 -0.121436 -0.24425 0 4.047873 0 +C C44 1 0.26565654 0.13253242 0.99908154 1 0 -0.121357 -0.243916 0 4.048412 0 +C C45 1 0.86743480 0.73442454 0.50094528 1 0 -0.121338 -0.243934 0 4.04789 0 +C C46 1 0.86607952 0.84909477 0.06569697 1 0 0.013647 0.071279 0 4.093951 0 +C C47 1 0.15093823 0.13388480 0.43426125 1 0 0.01381 0.071428 0 4.093137 0 +C C48 1 0.13394985 0.15090525 0.93428901 1 0 0.013686 0.071526 0 4.094001 0 +C C49 1 0.84907180 0.86613203 0.56575531 1 0 0.013719 0.071194 0 4.093346 0 +C C50 1 0.56902520 0.98527000 0.03419878 1 0 -0.028999 0.051909 0 4.038044 0 +C C51 1 0.01472985 0.43098946 0.46577164 1 0 -0.028887 0.051962 0 4.03656 0 +C C52 1 0.43100278 0.01471048 0.96578317 1 0 -0.028938 0.051841 0 4.037836 0 +C C53 1 0.98525744 0.56903761 0.53421674 1 0 -0.029026 0.051849 0 4.037121 0 +C C54 1 0.43762925 0.55526880 0.32535418 1 0 -0.081256 0.01386 0 3.945503 0 +C C55 1 0.44472284 0.56233894 0.17465549 1 0 -0.081105 0.014226 0 3.945011 0 +C C56 1 0.56235296 0.44476345 0.67464192 1 0 -0.081112 0.014073 0 3.945377 0 +C C57 1 0.55527914 0.43766480 0.82534257 1 0 -0.081082 0.014288 0 3.945 0 +N N58 1 0.85282844 0.93312203 0.16564712 1 0 -0.439129 -0.392993 0 3.416232 0 +N N59 1 0.06687759 0.14721122 0.33431175 1 0 -0.438758 -0.392894 0 3.415909 0 +N N60 1 0.14718184 0.06686875 0.83435004 1 0 -0.439012 -0.392923 0 3.416323 0 +N N61 1 0.93311298 0.85276773 0.66572635 1 0 -0.438802 -0.392941 0 3.416384 0 +N N62 1 0.36922217 0.72861326 0.35828801 1 0 -0.69594 -0.633789 0 3.273138 0 +N N63 1 0.27138414 0.63073172 0.14169731 1 0 -0.696266 -0.634522 0 3.272756 0 +N N64 1 0.63076693 0.27142163 0.64170306 1 0 -0.696146 -0.634054 0 3.273054 0 +N N65 1 0.72862790 0.36927208 0.85828396 1 0 -0.696278 -0.634381 0 3.272858 0 diff --git a/qmof_database/relaxed_structures/qmof-82fce8b.cif b/qmof_database/relaxed_structures/qmof-82fce8b.cif new file mode 100644 index 0000000000000000000000000000000000000000..cd184f8363288d6a2240d91d98273dbbd5c03642 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-82fce8b.cif @@ -0,0 +1,171 @@ +# generated using pymatgen +data_Li3H7C13(NO3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.13280439 +_cell_length_b 10.40752737 +_cell_length_c 13.24694301 +_cell_angle_alpha 90.00003696 +_cell_angle_beta 89.99937853 +_cell_angle_gamma 106.25891494 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Li3H7C13(NO3)2 +_chemical_formula_sum 'Li12 H28 C52 N8 O24' +_cell_volume 1341.11794292 +_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 +Li Li0 1 0.89096122 0.93065204 0.88778325 1 0 0.853285 0 0.409764 0 0 0.812743 0 0.517305 0 0 0.823526 0 0.498196 0 0 0.518761 0.804854 0 0.531222 0 +Li Li1 1 0.10904217 0.56934681 0.38778576 1 0 0.853276 0 0.409764 0 0 0.812719 0 0.517326 0 0 0.823502 0 0.498221 0 0 0.518751 0.804828 0 0.531244 0 +Li Li2 1 0.10903673 0.06934473 0.11221715 1 0 0.85331 0 0.409662 0 0 0.812762 0 0.517207 0 0 0.823546 0 0.498101 0 0 0.518813 0.804869 0 0.531125 0 +Li Li3 1 0.89096157 0.43065298 0.61221842 1 0 0.853296 0 0.409712 0 0 0.812759 0 0.517238 0 0 0.823542 0 0.498133 0 0 0.518819 0.804869 0 0.531154 0 +Li Li4 1 0.94590224 0.67397005 0.80351068 1 0 0.842602 0 0.405112 0 0 0.786694 0 0.533357 0 0 0.799166 0 0.51332 0 0 0.505103 0.777807 0 0.547611 0 +Li Li5 1 0.05409480 0.82603006 0.30351378 1 0 0.842576 0 0.405158 0 0 0.786679 0 0.533383 0 0 0.799148 0 0.51335 0 0 0.505095 0.777792 0 0.547636 0 +Li Li6 1 0.05410319 0.32602873 0.19648745 1 0 0.842564 0 0.40523 0 0 0.78666 0 0.533487 0 0 0.799136 0 0.513444 0 0 0.505085 0.777778 0 0.547752 0 +Li Li7 1 0.94590301 0.17396972 0.69648889 1 0 0.842563 0 0.405243 0 0 0.786655 0 0.533496 0 0 0.79913 0 0.513456 0 0 0.505094 0.777769 0 0.547756 0 +Li Li8 1 0.69305488 0.52456399 0.66889045 1 0 0.847098 0 0.408668 0 0 0.792139 0 0.535408 0 0 0.803936 0 0.516038 0 0 0.519104 0.783948 0 0.548752 0 +Li Li9 1 0.30693713 0.97543255 0.16889228 1 0 0.847062 0 0.408733 0 0 0.792103 0 0.535483 0 0 0.803896 0 0.516119 0 0 0.519146 0.783912 0 0.548827 0 +Li Li10 1 0.30695013 0.47543680 0.33110467 1 0 0.847116 0 0.408669 0 0 0.792122 0 0.535481 0 0 0.803919 0 0.516111 0 0 0.519069 0.783937 0 0.548829 0 +Li Li11 1 0.69305559 0.02456321 0.83110888 1 0 0.847085 0 0.408737 0 0 0.792117 0 0.535503 0 0 0.803914 0 0.516134 0 0 0.519094 0.783931 0 0.548846 0 +H H12 1 0.70589304 0.26560358 0.89759291 1 0 0.095418 0 1.007844 0 0 0.100954 0 1.077741 0 0 0.103954 0 1.076855 0 0 0.115597 0.098727 0 1.078664 0 +H H13 1 0.29411267 0.23439622 0.39758793 1 0 0.095401 0 1.00779 0 0 0.100925 0 1.077697 0 0 0.103926 0 1.076807 0 0 0.115543 0.0987 0 1.078622 0 +H H14 1 0.29410857 0.73439220 0.10240901 1 0 0.095485 0 1.007773 0 0 0.100994 0 1.077688 0 0 0.103992 0 1.076801 0 0 0.115587 0.098767 0 1.07861 0 +H H15 1 0.70589222 0.76560757 0.60241399 1 0 0.095451 0 1.007815 0 0 0.100957 0 1.077746 0 0 0.103958 0 1.076858 0 0 0.115578 0.09873 0 1.078671 0 +H H16 1 0.77769445 0.62788464 0.07439900 1 0 0.114496 0 0.951556 0 0 0.124461 0 1.011557 0 0 0.127762 0 1.010201 0 0 0.116974 0.122119 0 1.012556 0 +H H17 1 0.22231284 0.87211924 0.57439748 1 0 0.114448 0 0.951642 0 0 0.124466 0 1.011594 0 0 0.127765 0 1.01024 0 0 0.116971 0.122128 0 1.012591 0 +H H18 1 0.22231254 0.37211615 0.92559838 1 0 0.114553 0 0.951723 0 0 0.124533 0 1.011692 0 0 0.127834 0 1.010335 0 0 0.117019 0.122179 0 1.012704 0 +H H19 1 0.77768357 0.12788253 0.42560142 1 0 0.114591 0 0.951706 0 0 0.124558 0 1.011685 0 0 0.12786 0 1.010329 0 0 0.11702 0.122212 0 1.012685 0 +H H20 1 0.44370416 0.82307667 0.82385939 1 0 0.099372 0 0.980678 0 0 0.104029 0 1.051898 0 0 0.107526 0 1.050381 0 0 0.113091 0.101772 0 1.052591 0 +H H21 1 0.55629359 0.67693038 0.32385296 1 0 0.099383 0 0.980696 0 0 0.103996 0 1.051975 0 0 0.107491 0 1.050459 0 0 0.113063 0.101739 0 1.052666 0 +H H22 1 0.55630634 0.17691913 0.17614026 1 0 0.099402 0 0.98073 0 0 0.104062 0 1.051939 0 0 0.107556 0 1.050424 0 0 0.113079 0.101808 0 1.052631 0 +H H23 1 0.44370633 0.32306640 0.67614065 1 0 0.099324 0 0.980711 0 0 0.103981 0 1.051953 0 0 0.107477 0 1.050437 0 0 0.113044 0.101724 0 1.052648 0 +H H24 1 0.65163744 0.48269529 0.93238914 1 0 0.099561 0 0.93463 0 0 0.11293 0 0.985944 0 0 0.115977 0 0.984275 0 0 0.116435 0.110971 0 0.98674 0 +H H25 1 0.34837028 0.01730640 0.43238511 1 0 0.099554 0 0.934647 0 0 0.112889 0 0.986004 0 0 0.115931 0 0.984341 0 0 0.116407 0.110935 0 0.986796 0 +H H26 1 0.34836997 0.51730350 0.06760975 1 0 0.099516 0 0.934675 0 0 0.112903 0 0.985979 0 0 0.11595 0 0.984309 0 0 0.116438 0.110948 0 0.986779 0 +H H27 1 0.65162880 0.98269438 0.56761529 1 0 0.099547 0 0.934693 0 0 0.112861 0 0.986078 0 0 0.115906 0 0.984411 0 0 0.116406 0.110902 0 0.986875 0 +H H28 1 0.38827773 0.47986149 0.56067957 1 0 0.07154 0 0.939647 0 0 0.079626 0 1.005323 0 0 0.082281 0 1.003329 0 0 0.123946 0.07771 0 1.006662 0 +H H29 1 0.61170307 0.02015534 0.06068619 1 0 0.071649 0 0.939612 0 0 0.079742 0 1.00528 0 0 0.082395 0 1.003281 0 0 0.123998 0.077827 0 1.006626 0 +H H30 1 0.61171613 0.52013827 0.43931631 1 0 0.071625 0 0.939604 0 0 0.079661 0 1.005333 0 0 0.082361 0 1.003286 0 0 0.123987 0.077746 0 1.006661 0 +H H31 1 0.38828434 0.97985641 0.93932101 1 0 0.071542 0 0.939723 0 0 0.079669 0 1.005342 0 0 0.082292 0 1.003385 0 0 0.123982 0.077763 0 1.006674 0 +H H32 1 0.19717477 0.58328837 0.58924320 1 0 0.116823 0 0.952136 0 0 0.124725 0 1.014351 0 0 0.128831 0 1.012188 0 0 0.132005 0.121778 0 1.015971 0 +H H33 1 0.80281574 0.91674043 0.08923711 1 0 0.116809 0 0.952161 0 0 0.124647 0 1.014443 0 0 0.128742 0 1.012273 0 0 0.13196 0.121716 0 1.016053 0 +H H34 1 0.80282247 0.41670940 0.41076022 1 0 0.116812 0 0.952199 0 0 0.124699 0 1.01444 0 0 0.128799 0 1.012274 0 0 0.132002 0.121757 0 1.016048 0 +H H35 1 0.19717833 0.08327734 0.91076103 1 0 0.11677 0 0.952272 0 0 0.12463 0 1.014538 0 0 0.128725 0 1.012371 0 0 0.131991 0.1217 0 1.016141 0 +H H36 1 0.22160667 0.75610202 0.72448114 1 0 0.11668 0 0.978189 0 0 0.123935 0 1.040867 0 0 0.12783 0 1.037908 0 0 0.118739 0.120984 0 1.043136 0 +H H37 1 0.77839148 0.74391535 0.22447063 1 0 0.116671 0 0.978128 0 0 0.123816 0 1.040945 0 0 0.127706 0 1.038 0 0 0.118783 0.120864 0 1.043214 0 +H H38 1 0.77839678 0.24389677 0.27552380 1 0 0.116688 0 0.978281 0 0 0.123937 0 1.040972 0 0 0.127835 0 1.038009 0 0 0.118733 0.120986 0 1.043247 0 +H H39 1 0.22160748 0.25608842 0.77552071 1 0 0.116711 0 0.978107 0 0 0.123883 0 1.040895 0 0 0.127776 0 1.037943 0 0 0.118749 0.120935 0 1.043163 0 +C C40 1 0.96626519 0.56367948 0.20308525 1 0 0.652676 0 3.939156 0 0 0.603768 0 4.240454 0 0 0.635339 0 4.233065 0 0 0.229378 0.582521 0 4.244746 0 +C C41 1 0.03373730 0.93631397 0.70308306 1 0 0.652817 0 3.938926 0 0 0.603958 0 4.2402 0 0 0.635531 0 4.232799 0 0 0.229401 0.582708 0 4.244499 0 +C C42 1 0.03372855 0.43632329 0.79691817 1 0 0.652511 0 3.939571 0 0 0.603774 0 4.240563 0 0 0.635347 0 4.23316 0 0 0.229338 0.582528 0 4.244859 0 +C C43 1 0.96626681 0.06366981 0.29691659 1 0 0.652431 0 3.939726 0 0 0.603786 0 4.240594 0 0 0.635361 0 4.233191 0 0 0.229283 0.582548 0 4.24488 0 +C C44 1 0.66737185 0.72738850 0.79657365 1 0 0.678331 0 3.904677 0 0 0.631877 0 4.197681 0 0 0.66455 0 4.187119 0 0 0.242015 0.609795 0 4.20449 0 +C C45 1 0.33262333 0.77261163 0.29657592 1 0 0.678284 0 3.904891 0 0 0.63182 0 4.197765 0 0 0.664488 0 4.187226 0 0 0.242017 0.609736 0 4.204571 0 +C C46 1 0.33263575 0.27258329 0.20341543 1 0 0.678406 0 3.904382 0 0 0.63202 0 4.19731 0 0 0.664686 0 4.186757 0 0 0.242035 0.609944 0 4.204111 0 +C C47 1 0.66737214 0.22740414 0.70341845 1 0 0.67835 0 3.90442 0 0 0.631882 0 4.197427 0 0 0.664564 0 4.186852 0 0 0.241994 0.609801 0 4.204231 0 +C C48 1 0.90175129 0.17166652 0.99499492 1 0 0.692353 0 3.886892 0 0 0.645147 0 4.181217 0 0 0.677818 0 4.170932 0 0 0.246754 0.623093 0 4.187603 0 +C C49 1 0.09825632 0.32833096 0.49499463 1 0 0.692226 0 3.886933 0 0 0.645046 0 4.181253 0 0 0.67774 0 4.170939 0 0 0.246829 0.623002 0 4.187624 0 +C C50 1 0.09825102 0.82832826 0.00500926 1 0 0.692405 0 3.88682 0 0 0.645138 0 4.181237 0 0 0.677822 0 4.170939 0 0 0.246847 0.623085 0 4.187618 0 +C C51 1 0.90174885 0.67167383 0.50501407 1 0 0.692032 0 3.886962 0 0 0.644796 0 4.181337 0 0 0.677461 0 4.171078 0 0 0.246646 0.622753 0 4.187702 0 +C C52 1 0.85668193 0.29629278 0.01571864 1 0 0.100646 0 3.74059 0 0 0.108364 0 3.981863 0 0 0.106955 0 4.001833 0 0 0.124779 0.109155 0 3.968416 0 +C C53 1 0.14332136 0.20370725 0.51571618 1 0 0.10057 0 3.740554 0 0 0.108182 0 3.981982 0 0 0.106766 0 4.001944 0 0 0.124675 0.108971 0 3.968536 0 +C C54 1 0.14331812 0.70370099 0.98428026 1 0 0.100557 0 3.740563 0 0 0.108268 0 3.981896 0 0 0.106852 0 4.001866 0 0 0.124712 0.109067 0 3.968435 0 +C C55 1 0.85668282 0.79629754 0.48428272 1 0 0.100635 0 3.740691 0 0 0.108348 0 3.981995 0 0 0.106936 0 4.001973 0 0 0.124726 0.109141 0 3.968536 0 +C C56 1 0.75657262 0.33124218 0.95804968 1 0 -0.10038 0 3.688267 0 0 -0.124928 0 3.937487 0 0 -0.127727 0 3.957172 0 0 -0.063527 -0.123045 0 3.924336 0 +C C57 1 0.24343147 0.16875841 0.45804509 1 0 -0.100383 0 3.68811 0 0 -0.124887 0 3.937369 0 0 -0.127684 0 3.957056 0 0 -0.0635 -0.12301 0 3.924228 0 +C C58 1 0.24343182 0.66875661 0.04195299 1 0 -0.100407 0 3.688025 0 0 -0.124922 0 3.937267 0 0 -0.12772 0 3.956957 0 0 -0.0635 -0.123044 0 3.924123 0 +C C59 1 0.75656931 0.83124136 0.54195607 1 0 -0.100418 0 3.687959 0 0 -0.124938 0 3.937189 0 0 -0.127735 0 3.956871 0 0 -0.063489 -0.123061 0 3.924047 0 +C C60 1 0.79471808 0.53166113 0.05706057 1 0 -0.090336 0 3.669263 0 0 -0.117322 0 3.920784 0 0 -0.119559 0 3.939106 0 0 -0.062405 -0.11561 0 3.90819 0 +C C61 1 0.20528792 0.96834080 0.55705848 1 0 -0.090394 0 3.669227 0 0 -0.117405 0 3.920765 0 0 -0.119641 0 3.939092 0 0 -0.062412 -0.115697 0 3.908173 0 +C C62 1 0.20528961 0.46833866 0.94293908 1 0 -0.09043 0 3.669432 0 0 -0.117453 0 3.920958 0 0 -0.119692 0 3.939277 0 0 -0.062452 -0.115736 0 3.908378 0 +C C63 1 0.79470948 0.03166097 0.44294193 1 0 -0.09062 0 3.669439 0 0 -0.117622 0 3.920971 0 0 -0.11986 0 3.939288 0 0 -0.062499 -0.115907 0 3.90838 0 +C C64 1 0.88978800 0.48686635 0.11360679 1 0 0.099206 0 3.747914 0 0 0.107739 0 3.991107 0 0 0.106602 0 4.011453 0 0 0.120971 0.108256 0 3.977444 0 +C C65 1 0.11021636 0.01313537 0.61360753 1 0 0.099225 0 3.747715 0 0 0.107649 0 3.991065 0 0 0.106507 0 4.011414 0 0 0.12092 0.108169 0 3.9774 0 +C C66 1 0.11021714 0.51313144 0.88639210 1 0 0.099256 0 3.748025 0 0 0.107782 0 3.991107 0 0 0.106647 0 4.011452 0 0 0.120925 0.108301 0 3.977438 0 +C C67 1 0.88978091 0.98686940 0.38639363 1 0 0.099377 0 3.748078 0 0 0.107855 0 3.991182 0 0 0.10672 0 4.011527 0 0 0.120976 0.108363 0 3.977522 0 +C C68 1 0.52905246 0.68531968 0.74412815 1 0 0.079437 0 3.772744 0 0 0.089862 0 4.007606 0 0 0.088925 0 4.028013 0 0 0.1129 0.090428 0 3.993862 0 +C C69 1 0.47093646 0.81468360 0.24412778 1 0 0.079137 0 3.773129 0 0 0.089817 0 4.007594 0 0 0.08887 0 4.02802 0 0 0.113007 0.090386 0 3.993845 0 +C C70 1 0.47094972 0.31467810 0.25586772 1 0 0.079488 0 3.772343 0 0 0.089843 0 4.007303 0 0 0.088903 0 4.027717 0 0 0.112952 0.090412 0 3.993558 0 +C C71 1 0.52905980 0.18531416 0.75587338 1 0 0.079291 0 3.772782 0 0 0.08973 0 4.007646 0 0 0.088781 0 4.028066 0 0 0.112997 0.090311 0 3.993887 0 +C C72 1 0.42654337 0.74706335 0.76525950 1 0 -0.111233 0 3.715056 0 0 -0.132505 0 3.960583 0 0 -0.137462 0 3.982824 0 0 -0.070395 -0.129178 0 3.945183 0 +C C73 1 0.57345157 0.75293788 0.26525372 1 0 -0.111146 0 3.714804 0 0 -0.132442 0 3.960261 0 0 -0.137393 0 3.982498 0 0 -0.070398 -0.129117 0 3.944857 0 +C C74 1 0.57346092 0.25293143 0.23473713 1 0 -0.111326 0 3.714744 0 0 -0.132577 0 3.960295 0 0 -0.137536 0 3.982538 0 0 -0.070414 -0.129252 0 3.944899 0 +C C75 1 0.42654596 0.24706090 0.73474064 1 0 -0.111185 0 3.714827 0 0 -0.132436 0 3.960329 0 0 -0.137393 0 3.982574 0 0 -0.070393 -0.129112 0 3.944925 0 +C C76 1 0.72591818 0.45117258 0.97862289 1 0 -0.008008 0 3.706426 0 0 -0.023275 0 3.959593 0 0 -0.021781 0 3.976151 0 0 -0.055491 -0.024085 0 3.947836 0 +C C77 1 0.27408616 0.04882995 0.47861873 1 0 -0.007922 0 3.706351 0 0 -0.023147 0 3.9595 0 0 -0.021658 0 3.97607 0 0 -0.055413 -0.023957 0 3.947748 0 +C C78 1 0.27408626 0.54882621 0.02137525 1 0 -0.007946 0 3.706526 0 0 -0.023235 0 3.959712 0 0 -0.02174 0 3.976269 0 0 -0.0555 -0.024052 0 3.94797 0 +C C79 1 0.72591082 0.95117382 0.52138091 1 0 -0.007813 0 3.706257 0 0 -0.02303 0 3.959399 0 0 -0.021532 0 3.975953 0 0 -0.05541 -0.023847 0 3.947655 0 +C C80 1 0.39698438 0.55574201 0.61920928 1 0 0.139439 0 3.716789 0 0 0.114214 0 3.973284 0 0 0.119029 0 3.990568 0 0 0.060132 0.111137 0 3.961661 0 +C C81 1 0.60299899 0.94427367 0.11920939 1 0 0.139161 0 3.716667 0 0 0.113895 0 3.97321 0 0 0.118716 0 3.990493 0 0 0.059977 0.110808 0 3.961601 0 +C C82 1 0.60301130 0.44425375 0.38078433 1 0 0.139268 0 3.717271 0 0 0.114076 0 3.973774 0 0 0.118854 0 3.991057 0 0 0.060045 0.110998 0 3.962146 0 +C C83 1 0.39699279 0.05573609 0.88079177 1 0 0.139151 0 3.717155 0 0 0.113896 0 3.973651 0 0 0.118728 0 3.99094 0 0 0.059957 0.110806 0 3.962033 0 +C C84 1 0.29004622 0.61370158 0.63491223 1 0 -0.090133 0 3.668229 0 0 -0.104818 0 3.915762 0 0 -0.109792 0 3.935627 0 0 -0.05906 -0.101748 0 3.902548 0 +C C85 1 0.70994651 0.88631308 0.13490765 1 0 -0.09019 0 3.668085 0 0 -0.104791 0 3.915619 0 0 -0.109745 0 3.935463 0 0 -0.058965 -0.10174 0 3.902422 0 +C C86 1 0.70995385 0.38629920 0.36509044 1 0 -0.090166 0 3.668293 0 0 -0.104829 0 3.915829 0 0 -0.109797 0 3.935702 0 0 -0.059095 -0.10176 0 3.902609 0 +C C87 1 0.29004767 0.11369469 0.86509125 1 0 -0.090068 0 3.668236 0 0 -0.104711 0 3.915792 0 0 -0.109663 0 3.935632 0 0 -0.059004 -0.101654 0 3.902589 0 +C C88 1 0.30446692 0.71025458 0.71019522 1 0 -0.009451 0 3.685585 0 0 -0.026561 0 3.934785 0 0 -0.025199 0 3.953311 0 0 -0.058303 -0.027215 0 3.922191 0 +C C89 1 0.69552381 0.78975682 0.21018694 1 0 -0.009364 0 3.685339 0 0 -0.026417 0 3.934573 0 0 -0.025056 0 3.953092 0 0 -0.05836 -0.027062 0 3.921975 0 +C C90 1 0.69553892 0.28974221 0.28980518 1 0 -0.009404 0 3.685388 0 0 -0.026509 0 3.934578 0 0 -0.025148 0 3.953096 0 0 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-0.434683 0 3.211027 0 0 -0.390738 0 3.472303 0 0 -0.401135 0 3.486483 0 0 -0.381752 -0.384029 0 3.462741 0 +N N98 1 0.48595910 0.41095944 0.32702146 1 0 -0.434862 0 3.211033 0 0 -0.390803 0 3.472369 0 0 -0.401196 0 3.486564 0 0 -0.381673 -0.384103 0 3.462811 0 +N N99 1 0.51404892 0.08903459 0.82702719 1 0 -0.434632 0 3.211186 0 0 -0.390614 0 3.472515 0 0 -0.400998 0 3.486683 0 0 -0.381695 -0.383913 0 3.462959 0 +O O100 1 0.74492339 0.65107852 0.78539262 1 0 -0.750376 0 1.972462 0 0 -0.702943 0 2.216898 0 0 -0.72362 0 2.201739 0 0 -0.401489 -0.689022 0 2.227139 0 +O O101 1 0.25506829 0.84892264 0.28539783 1 0 -0.750284 0 1.972467 0 0 -0.702898 0 2.216939 0 0 -0.723522 0 2.201679 0 0 -0.401478 -0.688976 0 2.227186 0 +O O102 1 0.25506964 0.34892524 0.21460703 1 0 -0.750733 0 1.971359 0 0 -0.70329 0 2.215739 0 0 -0.723974 0 2.20058 0 0 -0.401664 -0.689363 0 2.225976 0 +O O103 1 0.74493528 0.15106614 0.71460635 1 0 -0.750485 0 1.971543 0 0 -0.703036 0 2.215976 0 0 -0.723725 0 2.200816 0 0 -0.401553 -0.689109 0 2.226211 0 +O O104 1 0.82702628 0.08361318 0.93616730 1 0 -0.788635 0 1.994184 0 0 -0.740183 0 2.246509 0 0 -0.761717 0 2.230964 0 0 -0.435877 -0.725245 0 2.256861 0 +O O105 1 0.17297900 0.41639049 0.43616870 1 0 -0.78856 0 1.994249 0 0 -0.740098 0 2.246563 0 0 -0.76164 0 2.231012 0 0 -0.435898 -0.725169 0 2.256915 0 +O O106 1 0.17296192 0.91638056 0.06383009 1 0 -0.788554 0 1.994311 0 0 -0.740085 0 2.246676 0 0 -0.761617 0 2.231118 0 0 -0.435862 -0.725156 0 2.257032 0 +O O107 1 0.82704311 0.58361834 0.56383171 1 0 -0.788359 0 1.994487 0 0 -0.739903 0 2.246819 0 0 -0.761431 0 2.231283 0 0 -0.435786 -0.72498 0 2.257165 0 +O O108 1 0.03608918 0.50296909 0.25545137 1 0 -0.763028 0 1.979942 0 0 -0.716197 0 2.22282 0 0 -0.737502 0 2.210731 0 0 -0.408448 -0.701159 0 2.230527 0 +O O109 1 0.96390604 0.99702918 0.75545130 1 0 -0.763232 0 1.979715 0 0 -0.716416 0 2.222589 0 0 -0.73772 0 2.210492 0 0 -0.408498 -0.701375 0 2.2303 0 +O O110 1 0.96390887 0.49701768 0.74455583 1 0 -0.762953 0 1.980772 0 0 -0.716186 0 2.223568 0 0 -0.737486 0 2.211472 0 0 -0.408359 -0.701151 0 2.231277 0 +O O111 1 0.03608319 0.00297858 0.24455212 1 0 -0.762825 0 1.980863 0 0 -0.716084 0 2.223605 0 0 -0.737386 0 2.211507 0 0 -0.408308 -0.701059 0 2.231315 0 +O O112 1 0.95544746 0.67975649 0.21904448 1 0 -0.680976 0 1.97526 0 0 -0.635409 0 2.215768 0 0 -0.657454 0 2.205118 0 0 -0.365711 -0.620064 0 2.222714 0 +O O113 1 0.04455143 0.82024590 0.71904214 1 0 -0.680913 0 1.975331 0 0 -0.635384 0 2.215862 0 0 -0.657423 0 2.205205 0 0 -0.365675 -0.620045 0 2.222814 0 +O O114 1 0.04454678 0.32022727 0.78096196 1 0 -0.680997 0 1.974786 0 0 -0.635502 0 2.215206 0 0 -0.657546 0 2.204548 0 0 -0.365747 -0.620162 0 2.222158 0 +O O115 1 0.95544871 0.17977588 0.28095977 1 0 -0.681063 0 1.974671 0 0 -0.635641 0 2.215092 0 0 -0.657694 0 2.204436 0 0 -0.365797 -0.620299 0 2.22204 0 +O O116 1 0.69751080 0.83669487 0.84546861 1 0 -0.748628 0 1.962559 0 0 -0.697633 0 2.197729 0 0 -0.71898 0 2.183374 0 0 -0.409823 -0.682916 0 2.207175 0 +O O117 1 0.30248223 0.66330710 0.34546880 1 0 -0.748622 0 1.962635 0 0 -0.697647 0 2.197817 0 0 -0.719001 0 2.183464 0 0 -0.409862 -0.682931 0 2.207267 0 +O O118 1 0.30248873 0.16331091 0.15453784 1 0 -0.748389 0 1.963532 0 0 -0.697429 0 2.198698 0 0 -0.71876 0 2.184336 0 0 -0.409716 -0.682724 0 2.20815 0 +O O119 1 0.69751455 0.33667867 0.65453386 1 0 -0.748481 0 1.963232 0 0 -0.697511 0 2.198445 0 0 -0.718845 0 2.184068 0 0 -0.409762 -0.682804 0 2.2079 0 +O O120 1 0.00927068 0.16267732 0.03847831 1 0 -0.721216 0 1.954492 0 0 -0.685373 0 2.203112 0 0 -0.70398 0 2.186416 0 0 -0.376288 -0.672558 0 2.21449 0 +O O121 1 0.99072931 0.33732263 0.53848474 1 0 -0.721164 0 1.954342 0 0 -0.685304 0 2.20292 0 0 -0.703928 0 2.186232 0 0 -0.376321 -0.672491 0 2.21429 0 +O O122 1 0.99071778 0.83731043 0.96151681 1 0 -0.721325 0 1.954246 0 0 -0.685459 0 2.202888 0 0 -0.704069 0 2.186179 0 0 -0.376408 -0.672654 0 2.214269 0 +O O123 1 0.00929495 0.66269721 0.46151868 1 0 -0.721228 0 1.954057 0 0 -0.685385 0 2.202746 0 0 -0.703971 0 2.186 0 0 -0.376298 -0.672576 0 2.214124 0 diff --git a/qmof_database/relaxed_structures/qmof-89fc176.cif b/qmof_database/relaxed_structures/qmof-89fc176.cif new file mode 100644 index 0000000000000000000000000000000000000000..d6fcf401ea64579a9c26524723cebcb565c7ba10 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-89fc176.cif @@ -0,0 +1,133 @@ +# generated using pymatgen +data_Cd3H8C14S6(N5O)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 11.15790807 +_cell_length_b 11.15796536 +_cell_length_c 12.86685332 +_cell_angle_alpha 115.43065457 +_cell_angle_beta 115.43024215 +_cell_angle_gamma 90.53573683 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cd3H8C14S6(N5O)2 +_chemical_formula_sum 'Cd6 H16 C28 S12 N20 O4' +_cell_volume 1269.12871051 +_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 0.97700624 0.47697359 0.49981229 1 0 0.964661 0 1.989438 0 0 0.781247 0 2.453167 0 0 0.826626 0 2.415308 0 0 0.734634 0.751347 0 2.475658 0 +Cd Cd1 1 0.72696649 0.72700664 0.99980505 1 0 0.964704 0 1.989425 0 0 0.781335 0 2.453081 0 0 0.826711 0 2.415224 0 0 0.734663 0.751434 0 2.475575 0 +Cd Cd2 1 0.41901339 0.13660846 0.60894438 1 0 1.052894 0 1.941234 0 0 0.886709 0 2.414065 0 0 0.934443 0 2.369109 0 0 0.727347 0.852974 0 2.444104 0 +Cd Cd3 1 0.52803126 0.81003632 0.39108708 1 0 1.052948 0 1.940879 0 0 0.886501 0 2.414261 0 0 0.934263 0 2.369247 0 0 0.727125 0.852744 0 2.444341 0 +Cd Cd4 1 0.06003331 0.27803250 0.89108513 1 0 1.052878 0 1.940856 0 0 0.886437 0 2.414212 0 0 0.934197 0 2.369199 0 0 0.727105 0.852678 0 2.444301 0 +Cd Cd5 1 0.38660755 0.16901272 0.10894187 1 0 1.052865 0 1.94135 0 0 0.886695 0 2.414167 0 0 0.934427 0 2.369218 0 0 0.727354 0.852953 0 2.444209 0 +H H6 1 0.80566307 0.04970137 0.54809133 1 0 0.116894 0 0.985997 0 0 0.117822 0 1.060432 0 0 0.121507 0 1.058163 0 0 0.11884 0.115409 0 1.061761 0 +H H7 1 0.50199208 0.25710620 0.45201935 1 0 0.117372 0 0.985397 0 0 0.11836 0 1.059556 0 0 0.122104 0 1.057236 0 0 0.119241 0.115891 0 1.06093 0 +H H8 1 0.50710927 0.25198925 0.95202147 1 0 0.117345 0 0.985422 0 0 0.118319 0 1.059601 0 0 0.122078 0 1.057268 0 0 0.119226 0.11585 0 1.060974 0 +H H9 1 0.29970236 0.55565887 0.04809232 1 0 0.116857 0 0.986128 0 0 0.117731 0 1.060614 0 0 0.121418 0 1.058343 0 0 0.118804 0.115318 0 1.061941 0 +H H10 1 0.96355259 0.20565499 0.53958619 1 0 0.106465 0 0.94182 0 0 0.11026 0 1.007312 0 0 0.112614 0 1.006252 0 0 0.122213 0.108364 0 1.008507 0 +H H11 1 0.66627725 0.42359056 0.46052008 1 0 0.105959 0 0.94142 0 0 0.109651 0 1.00735 0 0 0.112005 0 1.006281 0 0 0.122129 0.107771 0 1.008548 0 +H H12 1 0.67359457 0.41627456 0.96051947 1 0 0.105992 0 0.941469 0 0 0.109667 0 1.007425 0 0 0.112018 0 1.006354 0 0 0.122166 0.10779 0 1.008621 0 +H H13 1 0.45565692 0.71354770 0.03958961 1 0 0.106512 0 0.941801 0 0 0.110215 0 1.007387 0 0 0.112568 0 1.006328 0 0 0.122189 0.108321 0 1.008576 0 +H H14 1 0.46563592 0.73531013 0.59909577 1 0 0.124796 0 0.964218 0 0 0.12515 0 1.038842 0 0 0.129294 0 1.03548 0 0 0.121847 0.122129 0 1.041572 0 +H H15 1 0.13628226 0.86665457 0.40080352 1 0 0.125146 0 0.964487 0 0 0.12534 0 1.039476 0 0 0.129522 0 1.036055 0 0 0.121752 0.122306 0 1.042231 0 +H H16 1 0.11666267 0.88628191 0.90080460 1 0 0.125152 0 0.964463 0 0 0.12533 0 1.039512 0 0 0.129516 0 1.036087 0 0 0.121743 0.122292 0 1.04226 0 +H H17 1 0.98531290 0.21563583 0.09909432 1 0 0.124824 0 0.964173 0 0 0.125175 0 1.038765 0 0 0.129308 0 1.035435 0 0 0.121841 0.122155 0 1.041498 0 +H H18 1 0.30306319 0.57202410 0.59731919 1 0 0.105934 0 0.928998 0 0 0.109133 0 0.995502 0 0 0.11181 0 0.993735 0 0 0.123281 0.107013 0 0.997113 0 +H H19 1 0.97456500 0.70564185 0.40217884 1 0 0.105923 0 0.928251 0 0 0.109427 0 0.994924 0 0 0.112074 0 0.993166 0 0 0.123572 0.107338 0 0.996488 0 +H H20 1 0.95564760 0.72456286 0.90217685 1 0 0.10585 0 0.928276 0 0 0.109416 0 0.994912 0 0 0.112064 0 0.993152 0 0 0.123538 0.10733 0 0.996457 0 +H H21 1 0.82202771 0.05306321 0.09731886 1 0 0.10594 0 0.929033 0 0 0.109145 0 0.995541 0 0 0.111821 0 0.99377 0 0 0.123267 0.107026 0 0.99715 0 +C C22 1 0.77619212 0.13135401 0.52524362 1 0 -0.016045 0 3.572734 0 0 -0.061751 0 3.831477 0 0 -0.059852 0 3.844341 0 0 0.045069 -0.063204 0 3.823248 0 +C C23 1 0.60651552 0.25060155 0.47495019 1 0 -0.016231 0 3.571955 0 0 -0.061592 0 3.830188 0 0 -0.059744 0 3.843025 0 0 0.044786 -0.062973 0 3.821956 0 +C C24 1 0.50060205 0.35651526 0.97495117 1 0 -0.016196 0 3.571998 0 0 -0.061545 0 3.830233 0 0 -0.059705 0 3.843056 0 0 0.044784 -0.06293 0 3.822005 0 +C C25 1 0.38135588 0.52619358 0.02524504 1 0 -0.015981 0 3.572899 0 0 -0.061624 0 3.831612 0 0 -0.059728 0 3.844483 0 0 0.045074 -0.063082 0 3.823387 0 +C C26 1 0.86151601 0.21941239 0.52237961 1 0 0.115197 0 3.682078 0 0 0.085914 0 3.940028 0 0 0.091303 0 3.955276 0 0 0.060524 0.082034 0 3.930182 0 +C C27 1 0.69734678 0.33882340 0.47777593 1 0 0.116059 0 3.681555 0 0 0.086761 0 3.93934 0 0 0.092126 0 3.954604 0 0 0.060453 0.082855 0 3.92947 0 +C C28 1 0.58882506 0.44734510 0.97777838 1 0 0.116026 0 3.681701 0 0 0.086731 0 3.939529 0 0 0.0921 0 3.954795 0 0 0.060442 0.08282 0 3.929663 0 +C C29 1 0.46941095 0.61151512 0.02238206 1 0 0.115127 0 3.682191 0 0 0.085909 0 3.940155 0 0 0.091299 0 3.955406 0 0 0.060531 0.082026 0 3.930307 0 +C C30 1 0.35576218 0.72521236 0.55554357 1 0 -0.024936 0 3.543419 0 0 -0.065983 0 3.808628 0 0 -0.063564 0 3.820386 0 0 0.04809 -0.067901 0 3.801821 0 +C C31 1 0.16966972 0.80021607 0.44425326 1 0 -0.026702 0 3.542553 0 0 -0.067658 0 3.808318 0 0 -0.065242 0 3.82007 0 0 0.048054 -0.069586 0 3.80152 0 +C C32 1 0.05022325 0.91967194 0.94425299 1 0 -0.026627 0 3.542499 0 0 -0.067576 0 3.808253 0 0 -0.065159 0 3.820007 0 0 0.048109 -0.069484 0 3.801427 0 +C C33 1 0.97521703 0.10575922 0.05554138 1 0 -0.025045 0 3.543572 0 0 -0.065981 0 3.808679 0 0 -0.063566 0 3.820432 0 0 0.048149 -0.067902 0 3.80188 0 +C C34 1 0.26519402 0.63759298 0.55343593 1 0 0.116098 0 3.690507 0 0 0.084965 0 3.951736 0 0 0.090209 0 3.966521 0 0 0.063531 0.081068 0 3.942603 0 +C C35 1 0.08401518 0.71158390 0.44610823 1 0 0.117696 0 3.68673 0 0 0.08567 0 3.948748 0 0 0.090954 0 3.96349 0 0 0.063277 0.081756 0 3.939642 0 +C C36 1 0.96158809 0.83401617 0.94610779 1 0 0.117736 0 3.6868 0 0 0.085617 0 3.948861 0 0 0.090899 0 3.963609 0 0 0.063281 0.081715 0 3.93975 0 +C C37 1 0.88759422 0.01519297 0.05343628 1 0 0.116059 0 3.69052 0 0 0.084848 0 3.951792 0 0 0.090097 0 3.966569 0 0 0.063473 0.080951 0 3.942664 0 +C C38 1 0.73818095 0.15748606 0.81368772 1 0 0.317698 0 3.999687 0 0 0.297165 0 4.302224 0 0 0.319971 0 4.31751 0 0 0.146404 0.28107 0 4.291793 0 +C C39 1 0.34388799 0.92473852 0.18668910 1 0 0.317695 0 3.997371 0 0 0.297207 0 4.300222 0 0 0.320015 0 4.315484 0 0 0.1461 0.281113 0 4.289807 0 +C C40 1 0.17473791 0.09389144 0.68669160 1 0 0.317796 0 3.997242 0 0 0.297301 0 4.3001 0 0 0.320115 0 4.315344 0 0 0.146175 0.281215 0 4.289675 0 +C C41 1 0.40748268 0.48818153 0.31367966 1 0 0.317751 0 3.999606 0 0 0.297225 0 4.302132 0 0 0.320041 0 4.317415 0 0 0.146414 0.281132 0 4.291694 0 +C C42 1 0.15883973 0.23419827 0.44403803 1 0 0.319521 0 3.987913 0 0 0.29864 0 4.28888 0 0 0.321212 0 4.303338 0 0 0.148556 0.283605 0 4.278574 0 +C C43 1 0.79014558 0.71457456 0.55602869 1 0 0.321432 0 3.985626 0 0 0.300721 0 4.286228 0 0 0.323289 0 4.300675 0 0 0.148667 0.285684 0 4.275939 0 +C C44 1 0.96455556 0.54014810 0.05601529 1 0 0.321737 0 3.985379 0 0 0.30103 0 4.285969 0 0 0.323602 0 4.300403 0 0 0.148918 0.285994 0 4.275684 0 +C C45 1 0.48419871 0.90884102 0.94403683 1 0 0.319532 0 3.988007 0 0 0.298648 0 4.288978 0 0 0.321217 0 4.303442 0 0 0.14854 0.283609 0 4.278673 0 +C C46 1 0.70932711 0.31359281 0.20783045 1 0 0.315958 0 4.014897 0 0 0.297357 0 4.313662 0 0 0.3197 0 4.327828 0 0 0.151234 0.281846 0 4.304052 0 +C C47 1 0.10549324 0.50198186 0.79211575 1 0 0.315714 0 4.016253 0 0 0.297141 0 4.314906 0 0 0.319492 0 4.329066 0 0 0.15119 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2.470982 0 +S S61 1 0.62657900 0.60577862 0.73068839 1 0 -0.325037 0 2.150912 0 0 -0.293037 0 2.468784 0 0 -0.311979 0 2.464636 0 0 -0.13463 -0.279324 0 2.471627 0 +N N62 1 0.64773003 0.14730219 0.50006368 1 0 0.284859 0 3.749399 0 0 0.350354 0 3.983516 0 0 0.35364 0 4.006696 0 0 -0.091484 0.347678 0 3.968037 0 +N N63 1 0.39729994 0.39772800 0.00006411 1 0 0.284735 0 3.749419 0 0 0.35024 0 3.983542 0 0 0.353523 0 4.006728 0 0 -0.091524 0.347561 0 3.96806 0 +N N64 1 0.82398133 0.32370862 0.50004157 1 0 -0.280564 0 3.20253 0 0 -0.212827 0 3.462834 0 0 -0.227431 0 3.479232 0 0 -0.310395 -0.203127 0 3.45126 0 +N N65 1 0.57370768 0.57397917 0.00004243 1 0 -0.280536 0 3.202512 0 0 -0.212802 0 3.462813 0 0 -0.227408 0 3.479213 0 0 -0.310406 -0.203102 0 3.451238 0 +N N66 1 0.30597807 0.80598297 0.49997737 1 0 0.321721 0 3.702719 0 0 0.367897 0 3.959786 0 0 0.372032 0 3.981208 0 0 -0.095522 0.364443 0 3.94519 0 +N N67 1 0.05598481 0.05598000 0.99997818 1 0 0.321714 0 3.703003 0 0 0.367855 0 3.960054 0 0 0.371988 0 3.981473 0 0 -0.095544 0.3644 0 3.945462 0 +N N68 1 0.13043820 0.63042844 0.49972333 1 0 -0.283968 0 3.224781 0 0 -0.218373 0 3.488319 0 0 -0.231739 0 3.503956 0 0 -0.312126 -0.21 0 3.47753 0 +N N69 1 0.88043030 0.88043829 0.99972219 1 0 -0.283899 0 3.224912 0 0 -0.21827 0 3.488486 0 0 -0.23164 0 3.504125 0 0 -0.312049 -0.2099 0 3.477698 0 +N N70 1 0.83834955 0.20703676 0.82231140 1 0 -0.550494 0 2.917017 0 0 -0.492197 0 3.19872 0 0 -0.516347 0 3.206302 0 0 -0.403668 -0.475153 0 3.19309 0 +N N71 1 0.38485377 0.01617523 0.17794447 1 0 -0.550555 0 2.915573 0 0 -0.492374 0 3.197446 0 0 -0.516503 0 3.205035 0 0 -0.403499 -0.47535 0 3.191814 0 +N N72 1 0.26617272 0.13485484 0.67794800 1 0 -0.550608 0 2.915503 0 0 -0.492431 0 3.197404 0 0 -0.516559 0 3.204975 0 0 -0.403554 -0.475407 0 3.191762 0 +N N73 1 0.45703838 0.58835633 0.32230141 1 0 -0.550555 0 2.916896 0 0 -0.492265 0 3.198631 0 0 -0.516424 0 3.206213 0 0 -0.40365 -0.475216 0 3.19299 0 +N N74 1 0.11202295 0.32509531 0.48834987 1 0 -0.540397 0 2.911267 0 0 -0.479233 0 3.185837 0 0 -0.502565 0 3.193587 0 0 -0.393077 -0.463243 0 3.179116 0 +N N75 1 0.83655471 0.62336238 0.51155237 1 0 -0.541608 0 2.910954 0 0 -0.480545 0 3.185469 0 0 -0.503894 0 3.193208 0 0 -0.393064 -0.464544 0 3.17876 0 +N N76 1 0.87334441 0.58654658 0.01153752 1 0 -0.541824 0 2.911147 0 0 -0.480769 0 3.18567 0 0 -0.504116 0 3.193393 0 0 -0.393244 -0.464771 0 3.178968 0 +N N77 1 0.57509801 0.86202696 0.98835310 1 0 -0.540394 0 2.911273 0 0 -0.479222 0 3.185831 0 0 -0.502555 0 3.193587 0 0 -0.393057 -0.463234 0 3.179113 0 +N N78 1 0.60236312 0.26873232 0.19121660 1 0 -0.554501 0 2.944435 0 0 -0.495765 0 3.226927 0 0 -0.518708 0 3.233216 0 0 -0.406386 -0.47955 0 3.222038 0 +N N79 1 0.07711367 0.41180087 0.80888265 1 0 -0.554202 0 2.945186 0 0 -0.495411 0 3.227357 0 0 -0.518361 0 3.233654 0 0 -0.406198 -0.479159 0 3.22241 0 +N N80 1 0.66180018 0.82710854 0.30888528 1 0 -0.554251 0 2.945044 0 0 -0.495463 0 3.227221 0 0 -0.518409 0 3.233506 0 0 -0.406202 -0.479208 0 3.222263 0 +N N81 1 0.51873388 0.35236866 0.69121768 1 0 -0.554559 0 2.944602 0 0 -0.49583 0 3.227076 0 0 -0.518771 0 3.233358 0 0 -0.406426 -0.479615 0 3.222188 0 +O O82 1 0.56425447 0.06381805 0.49998237 1 0 -0.509701 0 1.911663 0 0 -0.456977 0 2.163586 0 0 -0.483581 0 2.162448 0 0 -0.218001 -0.438092 0 2.164107 0 +O O83 1 0.31381523 0.31424997 0.99997957 1 0 -0.5096 0 1.911668 0 0 -0.456876 0 2.163571 0 0 -0.483474 0 2.162437 0 0 -0.217946 -0.437986 0 2.164082 0 +O O84 1 0.38926716 0.88922642 0.50014473 1 0 -0.546664 0 2.003635 0 0 -0.483866 0 2.2685 0 0 -0.510419 0 2.266001 0 0 -0.223458 -0.464995 0 2.269683 0 +O O85 1 0.13922858 0.13926496 0.00014316 1 0 -0.546637 0 2.003711 0 0 -0.483889 0 2.26867 0 0 -0.510434 0 2.266167 0 0 -0.223491 -0.465 0 2.269819 0 diff --git a/qmof_database/relaxed_structures/qmof-8c2e3e2.cif b/qmof_database/relaxed_structures/qmof-8c2e3e2.cif new file mode 100644 index 0000000000000000000000000000000000000000..c5c76178557238ad3308cf8d5c61cb63a6dac843 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-8c2e3e2.cif @@ -0,0 +1,205 @@ +# generated using pymatgen +data_ZnH9C24Br2N(O2F)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 21.57194214 +_cell_length_b 21.68134899 +_cell_length_c 21.90710374 +_cell_angle_alpha 60.41079341 +_cell_angle_beta 63.72385404 +_cell_angle_gamma 89.99554524 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH9C24Br2N(O2F)2 +_chemical_formula_sum 'Zn4 H36 C96 Br8 N4 O16 F8' +_cell_volume 7669.12695085 +_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 0.53867003 0.04267058 0.91434950 1 1.306441 0 0.666635 0.856416 0 2.372416 0 +Zn Zn1 1 0.46133479 0.95722730 0.08561357 1 1.315346 0 0.663342 0.856237 0 2.372483 0 +Zn Zn2 1 0.96258248 0.45758374 0.08469295 1 1.312494 0 0.667066 0.835116 0 2.411058 0 +Zn Zn3 1 0.03738385 0.54211883 0.91542928 1 1.299904 0 0.663745 0.832389 0 2.41834 0 +H H4 1 0.80897678 0.39329285 0.21386445 1 0.144107 0 0.136559 0.119011 0 0.960143 0 +H H5 1 0.73268017 0.31753271 0.36563822 1 0.08739 0 0.11789 0.127388 0 0.986579 0 +H H6 1 0.56962434 0.18766044 0.62568918 1 0.12196 0 0.124268 0.158359 0 0.970873 0 +H H7 1 0.77057962 0.18569069 0.62832977 1 0.103671 0 0.123218 0.157428 0 0.97873 0 +H H8 1 0.82105494 0.25035393 0.49942091 1 0.084768 0 0.111265 0.111741 0 0.99949 0 +H H9 1 0.67908805 0.25173555 0.49724845 1 0.054639 0 0.111845 0.10945 0 0.988005 0 +H H10 1 0.19018578 0.60670828 0.78650487 1 0.149989 0 0.136395 0.119688 0 0.9637 0 +H H11 1 0.26690843 0.68267400 0.63446329 1 0.075393 0 0.117994 0.127437 0 0.985962 0 +H H12 1 0.43017872 0.81258501 0.37494959 1 0.107569 0 0.124309 0.158048 0 0.971981 0 +H H13 1 0.22930144 0.81380074 0.37226334 1 0.089655 0 0.123384 0.157559 0 0.978094 0 +H H14 1 0.17891400 0.74969245 0.50047621 1 0.082751 0 0.111261 0.111577 0 1.000868 0 +H H15 1 0.32057298 0.74822579 0.50336813 1 0.051274 0 0.111758 0.108886 0 0.989112 0 +H H16 1 0.57933209 0.07397901 0.13066466 1 0.098825 0 0.104454 0.1139 0 1.004875 0 +H H17 1 0.61432299 0.10557004 0.20745189 1 0.085571 0 0.105269 0.121658 0 0.990373 0 +H H18 1 0.69784417 0.20337580 0.86945045 1 0.10756 0 0.094529 0.106716 0 1.048707 0 +H H19 1 0.91941341 0.42548674 0.87106116 1 0.087319 0 0.104708 0.114495 0 1.001731 0 +H H20 1 0.88438166 0.39381968 0.79400783 1 0.095178 0 0.106408 0.124206 0 0.987744 0 +H H21 1 0.80099959 0.29524796 0.13234104 1 0.091596 0 0.092725 0.102753 0 1.053728 0 +H H22 1 0.30112933 0.79488866 0.13153798 1 0.087663 0 0.104784 0.114194 0 1.003652 0 +H H23 1 0.19674050 0.68695391 0.20667502 1 0.0783 0 0.105944 0.123257 0 0.988584 0 +H H24 1 0.42104986 0.92620426 0.87035304 1 0.11673 0 0.094311 0.106506 0 1.049091 0 +H H25 1 0.20064100 0.70628343 0.86588161 1 0.079563 0 0.102783 0.109764 0 1.009359 0 +H H26 1 0.30480075 0.81374498 0.79100269 1 0.074964 0 0.104588 0.121522 0 0.992679 0 +H H27 1 0.08093161 0.57410892 0.12716555 1 0.130565 0 0.094386 0.106711 0 1.048486 0 +H H28 1 0.30058303 0.07327985 0.13196579 1 0.089756 0 0.104707 0.114133 0 1.003256 0 +H H29 1 0.19566059 0.10582821 0.20690484 1 0.081391 0 0.105788 0.123072 0 0.988867 0 +H H30 1 0.42116911 0.20282083 0.87079833 1 0.125184 0 0.094191 0.106029 0 1.049135 0 +H H31 1 0.20050119 0.42702165 0.86571779 1 0.100355 0 0.102769 0.10993 0 1.008414 0 +H H32 1 0.30489307 0.39435528 0.79103796 1 0.084762 0 0.104441 0.121455 0 0.99255 0 +H H33 1 0.08017246 0.29825587 0.12698752 1 0.121181 0 0.094237 0.107061 0 1.048143 0 +H H34 1 0.57869144 0.79497952 0.13091473 1 0.111612 0 0.104692 0.114287 0 1.004966 0 +H H35 1 0.61320948 0.68635187 0.20774676 1 0.102015 0 0.105167 0.121786 0 0.990764 0 +H H36 1 0.69725124 0.92607019 0.86969604 1 0.108415 0 0.094204 0.106304 0 1.049366 0 +H H37 1 0.91856609 0.70202161 0.87161713 1 0.11069 0 0.104895 0.114733 0 1.002565 0 +H H38 1 0.88357253 0.81055676 0.79446510 1 0.074796 0 0.106052 0.124033 0 0.988746 0 +H H39 1 0.80004233 0.57162000 0.13290851 1 0.128597 0 0.09256 0.102398 0 1.054027 0 +C C40 1 0.41430518 0.91358430 0.00132395 1 1.596173 0 0.217403 0.600699 0 4.157097 0 +C C41 1 0.41421045 0.08477500 0.00182851 1 1.564581 0 0.217791 0.601883 0 4.152975 0 +C C42 1 0.58518731 0.08562518 0.99988048 1 1.562261 0 0.214929 0.596807 0 4.161546 0 +C C43 1 0.58479086 0.91398318 0.00017218 1 1.555679 0 0.215224 0.596531 0 4.161991 0 +C C44 1 0.08796239 0.41691857 0.99494215 1 1.562965 0 0.216418 0.599059 0 4.156406 0 +C C45 1 0.08802814 0.58759255 0.99519081 1 1.552357 0 0.216784 0.599452 0 4.154897 0 +C C46 1 0.91245460 0.58331989 0.00348711 1 1.558768 0 0.216654 0.598876 0 4.156776 0 +C C47 1 0.91298179 0.41299298 0.00291691 1 1.569445 0 0.215516 0.597148 0 4.159749 0 +C C48 1 0.83261106 0.37381530 0.25259967 1 0.488577 0 0.059752 0.110911 0 3.917581 0 +C C49 1 0.79110367 0.33181281 0.33677165 1 0.002412 0 -0.077589 -0.17224 0 3.950443 0 +C C50 1 0.82424598 0.30785182 0.38449873 1 0.001538 0 0.004422 0.05941 0 4.056975 0 +C C51 1 0.89967784 0.32935054 0.34111401 1 0.57798 0 0.10784 0.089033 0 4.033253 0 +C C52 1 0.93775505 0.37184818 0.25593007 1 1.234002 0 0.244279 0.336915 0 4.097413 0 +C C53 1 0.78638146 0.26356296 0.47318452 1 -0.006682 0 -0.071131 -0.089381 0 3.942966 0 +C C54 1 0.71412916 0.23871004 0.52311856 1 0.046383 0 -0.068627 -0.104775 0 3.916645 0 +C C55 1 0.60094301 0.17237582 0.65589604 1 0.162442 0 -0.09199 -0.325926 0 3.920776 0 +C C56 1 0.67664459 0.19420050 0.61200467 1 -0.089584 0 0.017481 0.207486 0 4.043405 0 +C C57 1 0.71226435 0.17161474 0.65671343 1 0.055193 0 -0.091824 -0.321708 0 3.914794 0 +C C58 1 0.67062593 0.12934769 0.74092993 1 1.13557 0 0.248984 0.474839 0 4.061072 0 +C C59 1 0.56577019 0.13002950 0.74036702 1 1.057314 0 0.251254 0.479652 0 4.057456 0 +C C60 1 0.16684736 0.62621358 0.74746990 1 0.555693 0 0.058623 0.107071 0 3.92455 0 +C C61 1 0.20848639 0.66825781 0.66332117 1 -0.043369 0 -0.079096 -0.174252 0 3.955285 0 +C C62 1 0.17541042 0.69215880 0.61553935 1 0.006095 0 0.003191 0.058017 0 4.06493 0 +C C63 1 0.10001135 0.67061780 0.65871188 1 0.563958 0 0.107122 0.088128 0 4.034163 0 +C C64 1 0.06184802 0.62804420 0.74387885 1 1.238332 0 0.244716 0.335958 0 4.101284 0 +C C65 1 0.21341412 0.73645292 0.52692568 1 0.014879 0 -0.071257 -0.089657 0 3.948906 0 +C C66 1 0.28567825 0.76126620 0.47730723 1 -0.012538 0 -0.06969 -0.106596 0 3.921129 0 +C C67 1 0.39891806 0.82772952 0.34467093 1 0.053514 0 -0.093245 -0.327196 0 3.924085 0 +C C68 1 0.32324640 0.80573092 0.38849092 1 0.055259 0 0.016548 0.206676 0 4.048194 0 +C C69 1 0.28762143 0.82807702 0.34381440 1 0.131257 0 -0.092667 -0.323519 0 3.915904 0 +C C70 1 0.32928769 0.87027262 0.25960904 1 1.065952 0 0.249222 0.474607 0 4.064539 0 +C C71 1 0.43405469 0.87006184 0.26019578 1 1.076699 0 0.251841 0.47874 0 4.062662 0 +C C72 1 0.62352280 0.12068061 0.07387236 1 -0.032947 0 -0.079079 -0.137557 0 3.924084 0 +C C73 1 0.66878677 0.16585690 0.07512941 1 0.000993 0 -0.006215 0.088871 0 4.042795 0 +C C74 1 0.65839840 0.15219280 0.15047489 1 -0.029741 0 -0.096605 -0.189529 0 3.995358 0 +C C75 1 0.69066495 0.19397726 0.92606402 1 -0.037364 0 -0.084253 -0.131256 0 3.928803 0 +C C76 1 0.73724191 0.24063394 0.92433896 1 0.019784 0 -0.011709 0.029509 0 4.019915 0 +C C77 1 0.79611745 0.30271670 0.85055228 1 -0.096749 0 -0.014423 0.075587 0 3.959889 0 +C C78 1 0.87520040 0.37874321 0.92781644 1 0.021406 0 -0.078486 -0.135656 0 3.916876 0 +C C79 1 0.83000942 0.33361603 0.92636887 1 -0.001254 0 -0.005943 0.089519 0 4.039641 0 +C C80 1 0.84036559 0.34716965 0.85105854 1 0.01139 0 -0.097217 -0.193569 0 3.993804 0 +C C81 1 0.80803305 0.30504244 0.07564831 1 0.027865 0 -0.087272 -0.135114 0 3.941392 0 +C C82 1 0.76154118 0.25856175 0.07718323 1 0.032874 0 -0.012829 0.029889 0 4.023587 0 +C C83 1 0.70273466 0.19650981 0.15097518 1 -0.116264 0 -0.014643 0.074719 0 3.963914 0 +C C84 1 0.63429321 0.13465172 0.99999139 1 0.018079 0 -0.015306 -0.014674 0 3.982722 0 +C C85 1 0.72652328 0.22681893 0.99999438 1 0.04095 0 0.005949 0.009897 0 3.908593 0 +C C86 1 0.86429119 0.36451528 0.00188678 1 -0.068281 0 -0.016726 -0.019252 0 3.990392 0 +C C87 1 0.77226394 0.27258259 0.00146107 1 -0.054589 0 0.007023 0.012583 0 3.904756 0 +C C88 1 0.30898501 0.80509033 0.07429475 1 -0.031083 0 -0.078944 -0.137474 0 3.919574 0 +C C89 1 0.26303760 0.75914153 0.07449121 1 -0.053242 0 -0.00683 0.08726 0 4.043091 0 +C C90 1 0.20497067 0.69768381 0.14912438 1 0.107004 0 -0.097837 -0.192535 0 3.994876 0 +C C91 1 0.37677063 0.87930477 0.92648595 1 -0.027049 0 -0.085042 -0.1325 0 3.932822 0 +C C92 1 0.33227176 0.83496151 0.92367885 1 0.057868 0 -0.012081 0.029625 0 4.019701 0 +C C93 1 0.34105237 0.84714542 0.84917952 1 -0.169973 0 -0.01401 0.076073 0 3.962306 0 +C C94 1 0.19294029 0.69564893 0.92321446 1 0.01175 0 -0.080769 -0.140225 0 3.933501 0 +C C95 1 0.23877406 0.74148426 0.92317598 1 -0.035342 0 -0.006707 0.089031 0 4.045742 0 +C C96 1 0.29675793 0.80294296 0.84850697 1 0.068612 0 -0.099438 -0.19574 0 4.002036 0 +C C97 1 0.12520438 0.62102659 0.07102722 1 -0.032269 0 -0.084696 -0.131375 0 3.928663 0 +C C98 1 0.16963193 0.66536270 0.07397395 1 0.011107 0 -0.011718 0.029714 0 4.020366 0 +C C99 1 0.16085347 0.65322780 0.14848547 1 -0.124877 0 -0.013796 0.074207 0 3.963394 0 +C C100 1 0.36541435 0.86461416 0.00091529 1 0.001782 0 -0.015059 -0.014047 0 3.982131 0 +C C101 1 0.27418260 0.77352464 0.99873942 1 -0.005568 0 0.006653 0.012669 0 3.903659 0 +C C102 1 0.13663102 0.63595493 0.99644625 1 -0.026836 0 -0.017576 -0.017969 0 3.987715 0 +C C103 1 0.22766405 0.72690159 0.99897784 1 -0.043065 0 0.006605 0.013441 0 3.902966 0 +C C104 1 0.30855380 0.12022386 0.07467573 1 -0.048241 0 -0.078792 -0.137127 0 3.918896 0 +C C105 1 0.26250331 0.16587941 0.07475277 1 -0.010206 0 -0.007163 0.087576 0 4.04325 0 +C C106 1 0.20407326 0.15263190 0.14931813 1 0.039176 0 -0.096527 -0.191359 0 3.993448 0 +C C107 1 0.37670652 0.19364784 0.92686780 1 -0.016638 0 -0.084588 -0.130655 0 3.929584 0 +C C108 1 0.33212835 0.24071941 0.92394757 1 0.030357 0 -0.012029 0.030121 0 4.020397 0 +C C109 1 0.34109867 0.30293446 0.84938134 1 -0.160797 0 -0.014285 0.075821 0 3.96231 0 +C C110 1 0.19265894 0.38037435 0.92309333 1 -0.006242 0 -0.081519 -0.140867 0 3.932144 0 +C C111 1 0.23846747 0.33453795 0.92317643 1 -0.021501 0 -0.005533 0.090963 0 4.045612 0 +C C112 1 0.29669752 0.34770959 0.84858384 1 0.055063 0 -0.099297 -0.195756 0 4.001764 0 +C C113 1 0.12455883 0.30735723 0.07090205 1 -0.033982 0 -0.085051 -0.132375 0 3.927715 0 +C C114 1 0.16887446 0.25996896 0.07396533 1 0.007569 0 -0.011882 0.029786 0 4.019772 0 +C C115 1 0.15976097 0.19754397 0.14855341 1 -0.143052 0 -0.014598 0.074295 0 3.962247 0 +C C116 1 0.36520861 0.13404373 0.00134795 1 0.039912 0 -0.015771 -0.015856 0 3.979705 0 +C C117 1 0.27378519 0.22711040 0.99894069 1 0.006602 0 0.006359 0.010637 0 3.906336 0 +C C118 1 0.13628702 0.36703444 0.99626208 1 0.032518 0 -0.01684 -0.017852 0 3.98778 0 +C C119 1 0.22717134 0.27341240 0.99903608 1 -0.042732 0 0.006886 0.012507 0 3.906731 0 +C C120 1 0.62287092 0.80486338 0.07414129 1 -0.042723 0 -0.0792 -0.138232 0 3.925473 0 +C C121 1 0.66797669 0.75826792 0.07545063 1 0.012026 0 -0.00608 0.089309 0 4.044303 0 +C C122 1 0.65737617 0.69660637 0.15081190 1 -0.059892 0 -0.096554 -0.190326 0 3.996766 0 +C C123 1 0.69001263 0.87896813 0.92633530 1 -0.021491 0 -0.084028 -0.131856 0 3.928263 0 +C C124 1 0.73647425 0.83388801 0.92465749 1 0.06409 0 -0.011504 0.030943 0 4.01887 0 +C C125 1 0.79534001 0.84533261 0.85091072 1 -0.085956 0 -0.014693 0.07534 0 3.960454 0 +C C126 1 0.87433451 0.69215058 0.92835853 1 -0.000759 0 -0.079095 -0.136681 0 3.917288 0 +C C127 1 0.82911415 0.73871017 0.92684731 1 -0.028225 0 -0.00518 0.090713 0 4.038147 0 +C C128 1 0.83953861 0.80031102 0.85149282 1 -0.001146 0 -0.097196 -0.194018 0 3.994337 0 +C C129 1 0.80706714 0.61835114 0.07619163 1 -0.068773 0 -0.086669 -0.134605 0 3.940888 0 +C C130 1 0.76048748 0.66323902 0.07766291 1 0.03695 0 -0.012951 0.030294 0 4.023479 0 +C C131 1 0.70152949 0.65160460 0.15139676 1 -0.102677 0 -0.015161 0.074764 0 3.962512 0 +C C132 1 0.63372630 0.86466903 0.00024199 1 0.00614 0 -0.014786 -0.013533 0 3.98139 0 +C C133 1 0.72569118 0.77218790 0.00034145 1 -0.004686 0 0.005679 0.009546 0 3.909325 0 +C C134 1 0.86347324 0.63255083 0.00245696 1 0.027202 0 -0.017208 -0.019037 0 3.989755 0 +C C135 1 0.77132866 0.72485048 0.00190080 1 -0.027509 0 0.006492 0.010899 0 3.906466 0 +Br Br136 1 0.68545109 0.17446024 0.25402945 1 -0.094956 0 -0.007798 -0.105039 0 1.333646 0 +Br Br137 1 0.81361284 0.32466135 0.74750513 1 -0.088911 0 -0.003256 -0.098891 0 1.330141 0 +Br Br138 1 0.08514413 0.57206163 0.25069580 1 -0.088413 0 -0.001524 -0.096629 0 1.332795 0 +Br Br139 1 0.41722286 0.92785235 0.74693888 1 -0.090214 0 -0.005099 -0.10114 0 1.33255 0 +Br Br140 1 0.08310425 0.17601702 0.25063833 1 -0.092202 0 -0.001544 -0.096686 0 1.332903 0 +Br Br141 1 0.41774075 0.32450609 0.74724944 1 -0.087121 0 -0.005176 -0.10128 0 1.333029 0 +Br Br142 1 0.68358284 0.57037237 0.25455097 1 -0.096814 0 -0.007569 -0.104826 0 1.331725 0 +Br Br143 1 0.81296497 0.92618423 0.74778485 1 -0.089356 0 -0.00288 -0.098605 0 1.330703 0 +N N144 1 0.90559287 0.39364043 0.21257074 1 -1.267566 0 -0.309876 -0.266071 0 3.494988 0 +N N145 1 0.59849798 0.10800553 0.78386099 1 -1.285971 0 -0.309597 -0.386062 0 3.405152 0 +N N146 1 0.09392120 0.60633840 0.78725767 1 -1.29518 0 -0.30865 -0.260569 0 3.49577 0 +N N147 1 0.40135952 0.89179248 0.21672783 1 -1.290009 0 -0.309143 -0.384379 0 3.407449 0 +O O148 1 0.46422543 0.96711109 0.93224559 1 -1.175979 0 -0.318256 -0.546991 0 2.334235 0 +O O149 1 0.40170755 0.89760501 0.07077753 1 -1.161341 0 -0.321748 -0.556244 0 2.338644 0 +O O150 1 0.40153906 0.03142936 0.07130317 1 -1.163645 0 -0.322446 -0.557008 0 2.339153 0 +O O151 1 0.46428332 0.10028843 0.93276796 1 -1.173867 0 -0.317569 -0.546791 0 2.334543 0 +O O152 1 0.53511093 0.03228529 0.06915792 1 -1.163441 0 -0.320863 -0.555549 0 2.34078 0 +O O153 1 0.59767573 0.10131294 0.93062784 1 -1.156601 0 -0.316638 -0.543612 0 2.338286 0 +O O154 1 0.59723017 0.96738943 0.93094264 1 -1.163195 0 -0.316894 -0.543401 0 2.339151 0 +O O155 1 0.53488701 0.89833238 0.06947652 1 -1.166441 0 -0.320806 -0.555385 0 2.340073 0 +O O156 1 0.03653936 0.40067348 0.06369641 1 -1.169677 0 -0.316145 -0.543418 0 2.339121 0 +O O157 1 0.10205276 0.47151398 0.92533554 1 -1.176691 0 -0.322175 -0.555466 0 2.31822 0 +O O158 1 0.10210291 0.60244214 0.92558696 1 -1.159264 0 -0.321797 -0.555533 0 2.319003 0 +O O159 1 0.03639379 0.53545862 0.06392533 1 -1.152978 0 -0.316665 -0.543853 0 2.335958 0 +O O160 1 0.96420238 0.60015664 0.93452982 1 -1.172708 0 -0.32093 -0.55449 0 2.343258 0 +O O161 1 0.89866841 0.52878140 0.07287460 1 -1.170417 0 -0.317024 -0.542956 0 2.312906 0 +O O162 1 0.89920042 0.39822619 0.07232498 1 -1.161191 0 -0.316972 -0.542755 0 2.315102 0 +O O163 1 0.96444805 0.46527502 0.93395499 1 -1.172732 0 -0.320355 -0.553126 0 2.344307 0 +F F164 1 0.00957211 0.39152745 0.21618511 1 -0.632819 0 -0.054866 -0.09424 0 1.376751 0 +F F165 1 0.93697536 0.30957866 0.38047609 1 -0.619984 0 -0.08162 -0.100991 0 1.366359 0 +F F166 1 0.70328924 0.10717045 0.78459384 1 -0.626345 0 -0.058766 -0.114068 0 1.356585 0 +F F167 1 0.49381405 0.10882270 0.78309585 1 -0.6303 0 -0.0581 -0.114429 0 1.352294 0 +F F168 1 0.98999491 0.60829099 0.78342313 1 -0.626186 0 -0.056451 -0.095775 0 1.374285 0 +F F169 1 0.06285666 0.69043577 0.61915936 1 -0.616698 0 -0.082145 -0.101535 0 1.363144 0 +F F170 1 0.29649208 0.89208093 0.21604324 1 -0.621243 0 -0.060078 -0.11493 0 1.356671 0 +F F171 1 0.50605015 0.89148295 0.21758915 1 -0.627932 0 -0.059241 -0.11506 0 1.350134 0 diff --git a/qmof_database/relaxed_structures/qmof-8cadfa4.cif b/qmof_database/relaxed_structures/qmof-8cadfa4.cif new file mode 100644 index 0000000000000000000000000000000000000000..c1244e2f45648b4fbfae32b09ab1285e7907d35b --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-8cadfa4.cif @@ -0,0 +1,179 @@ +# generated using pymatgen +data_ZnH27C32N2O10F +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 12.06269356 +_cell_length_b 12.87686941 +_cell_length_c 23.49987878 +_cell_angle_alpha 88.20680251 +_cell_angle_beta 86.49508431 +_cell_angle_gamma 86.42842403 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH27C32N2O10F +_chemical_formula_sum 'Zn2 H54 C64 N4 O20 F2' +_cell_volume 3634.94174874 +_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 0.62844332 0.50619094 0.50401018 1 1.311614 0 0.687741 0.90062 0 2.254226 0 +Zn Zn1 1 0.38420756 0.48157683 0.50106068 1 1.316256 0 0.688802 0.885613 0 2.304164 0 +H H2 1 0.69381853 0.70582407 0.93404685 1 0.129937 0 0.119999 0.124814 0 0.974931 0 +H H3 1 0.35056261 0.66047341 0.66731216 1 0.09212 0 0.111106 0.116232 0 0.986535 0 +H H4 1 0.42833890 0.69621082 0.23367876 1 0.09543 0 0.119316 0.148501 0 0.968118 0 +H H5 1 0.56474533 0.43234588 0.80099746 1 0.096546 0 0.117812 0.146034 0 0.971428 0 +H H6 1 0.38817962 0.18612500 0.50438269 1 0.116593 0 0.108545 0.121784 0 1.018094 0 +H H7 1 0.63524566 0.80613668 0.49800480 1 0.111726 0 0.107076 0.119994 0 1.028181 0 +H H8 1 0.68685325 0.58000966 0.62480792 1 0.143755 0 0.102949 0.079596 0 1.033892 0 +H H9 1 0.81114733 0.64885126 0.61271768 1 0.040477 0 0.102157 0.06201 0 0.968237 0 +H H10 1 0.89251091 0.55773052 0.69768516 1 0.002793 0 0.086662 0.11574 0 1.005467 0 +H H11 1 0.75992031 0.61816377 0.71898850 1 0.066558 0 0.098352 0.140517 0 0.985769 0 +H H12 1 0.77349807 0.48197767 0.70771659 1 0.024945 0 0.090704 0.128599 0 1.007621 0 +H H13 1 0.22011497 0.46817937 0.07087525 1 0.131733 0 0.11993 0.12478 0 0.975636 0 +H H14 1 0.26561244 0.67773606 0.41070533 1 0.144712 0 0.106605 0.091223 0 1.009618 0 +H H15 1 0.11882519 0.68373526 0.42360034 1 0.053672 0 0.097762 0.056498 0 1.017837 0 +H H16 1 0.09534203 0.61771916 0.32517031 1 0.017898 0 0.085102 0.11278 0 1.01931 0 +H H17 1 0.17869469 0.72747871 0.31969321 1 0.015501 0 0.095383 0.130805 0 0.987958 0 +H H18 1 0.24189895 0.59942029 0.31389639 1 0.068695 0 0.094683 0.137812 0 1.006618 0 +H H19 1 0.82508539 0.58245791 0.34168118 1 0.069962 0 0.106209 0.068203 0 0.957244 0 +H H20 1 0.88518578 0.69944656 0.36045713 1 0.039624 0 0.095958 0.046431 0 1.000635 0 +H H21 1 0.70098770 0.79838087 0.35561198 1 0.026767 0 0.091179 0.124224 0 1.010921 0 +H H22 1 0.73446739 0.73305600 0.29045421 1 0.049253 0 0.096938 0.134592 0 0.983312 0 +H H23 1 0.63735135 0.68153173 0.34240429 1 0.074711 0 0.090194 0.132039 0 1.052259 0 +H H24 1 0.01887384 0.41689258 0.61557270 1 0.107018 0 0.113308 0.13369 0 1.032682 0 +H H25 1 0.13712572 0.30476063 0.65431722 1 0.036045 0 0.098069 0.050702 0 0.991063 0 +H H26 1 0.19718955 0.42386794 0.66940517 1 0.06218 0 0.104676 0.066172 0 0.964178 0 +H H27 1 0.38759617 0.32773806 0.66565617 1 0.093841 0 0.094077 0.1373 0 1.018904 0 +H H28 1 0.29549339 0.27393639 0.71936335 1 0.008704 0 0.095815 0.129176 0 0.988868 0 +H H29 1 0.32511461 0.21007002 0.65344739 1 0.040812 0 0.094002 0.128217 0 1.006404 0 +H H30 1 0.80779852 0.14927337 0.42732577 1 0.044114 0 0.094376 0.046709 0 0.985822 0 +H H31 1 0.90766341 0.09757524 0.47540849 1 0.038392 0 0.092227 0.045923 0 1.010066 0 +H H32 1 0.93329984 0.28294377 0.50495839 1 0.042154 0 0.08625 0.122333 0 1.019742 0 +H H33 1 0.97405811 0.26183558 0.43191523 1 0.026641 0 0.087628 0.118811 0 0.99969 0 +H H34 1 0.84328810 0.32932384 0.45128857 1 0.062742 0 0.087343 0.13149 0 1.014175 0 +H H35 1 0.99161513 0.58351147 0.39539196 1 0.095836 0 0.108081 0.119296 0 1.080656 0 +H H36 1 0.11982370 0.89200886 0.54593635 1 0.05125 0 0.094473 0.050831 0 1.006254 0 +H H37 1 0.23286330 0.85501099 0.58926138 1 0.033104 0 0.094569 0.046387 0 0.996304 0 +H H38 1 0.20188384 0.66652697 0.57723082 1 0.04723 0 0.089731 0.134696 0 1.015547 0 +H H39 1 0.07719735 0.73373291 0.60575624 1 0.02924 0 0.087495 0.11828 0 0.999486 0 +H H40 1 0.09058737 0.70169803 0.53259709 1 0.029732 0 0.082669 0.113134 0 1.037603 0 +H H41 1 0.28485343 0.14202271 0.57042327 1 0.045828 0 0.096058 0.056701 0 1.025348 0 +H H42 1 0.22457801 0.02590756 0.59697012 1 0.02602 0 0.089285 0.036944 0 1.010121 0 +H H43 1 0.04913162 0.08029540 0.54711704 1 0.026277 0 0.092212 0.124692 0 1.008161 0 +H H44 1 0.08067951 0.17532444 0.59582030 1 0.035669 0 0.090205 0.12058 0 1.009211 0 +H H45 1 0.11093567 0.19629368 0.52149505 1 0.040333 0 0.092484 0.129695 0 1.001814 0 +H H46 1 0.70846374 0.69530730 0.04113673 1 0.130962 0 0.119104 0.123753 0 0.978523 0 +H H47 1 0.81626868 0.97156075 0.41738274 1 0.01586 0 0.091008 0.04017 0 1.004253 0 +H H48 1 0.75131362 0.85378963 0.43651829 1 0.054068 0 0.093694 0.051489 0 1.033343 0 +H H49 1 0.91270690 0.79407118 0.49446277 1 0.022434 0 0.08967 0.126259 0 1.002964 0 +H H50 1 0.95787285 0.82070929 0.42224569 1 0.006428 0 0.088546 0.118249 0 1.01386 0 +H H51 1 0.97874883 0.91144720 0.47539752 1 0.047314 0 0.092953 0.12663 0 1.008324 0 +H H52 1 0.20635039 0.47701887 0.96362497 1 0.131955 0 0.119578 0.125513 0 0.975565 0 +H H53 1 0.56768229 0.38559874 0.20062034 1 0.051602 0 0.108817 0.11707 0 0.984534 0 +H H54 1 0.33804819 0.69854046 0.77175888 1 0.056419 0 0.110904 0.121909 0 0.979235 0 +H H55 1 0.58208010 0.35206588 0.30528728 1 0.060126 0 0.113289 0.115848 0 0.972066 0 +C C56 1 0.46976123 0.69032927 0.49658121 1 1.611315 0 0.217613 0.61192 0 4.140122 0 +C C57 1 0.52551569 0.46601004 0.71406604 1 0.421836 0 0.109815 0.288041 0 4.048144 0 +C C58 1 0.46228083 0.62066151 0.24871023 1 0.079846 0 -0.09273 -0.28006 0 3.987489 0 +C C59 1 0.51836450 0.48388007 0.77212222 1 0.057182 0 -0.095351 -0.287646 0 3.979314 0 +C C60 1 0.49719425 0.54202598 0.21119317 1 0.321581 0 0.084663 0.203711 0 4.053855 0 +C C61 1 0.45121893 0.56846274 0.79214178 1 0.316593 0 0.089078 0.21527 0 4.041258 0 +C C62 1 0.56340639 0.18371965 0.50740457 1 -0.020561 0 -0.021493 -0.109878 0 3.949346 0 +C C63 1 0.45978375 0.80725089 0.49774876 1 -0.037583 0 -0.022525 -0.107043 0 3.959974 0 +C C64 1 0.35750641 0.97629052 0.50575737 1 0.536862 0 0.067566 0.08366 0 4.043838 0 +C C65 1 0.66505479 0.01425094 0.50150545 1 0.419955 0 0.067552 0.082577 0 4.039002 0 +C C66 1 0.35665115 0.86821165 0.50220691 1 0.496357 0 0.075444 0.124241 0 4.060336 0 +C C67 1 0.55524504 0.30074688 0.50913564 1 1.590796 0 0.220962 0.620257 0 4.126189 0 +C C68 1 0.66618219 0.12183085 0.50647354 1 0.58117 0 0.07769 0.129544 0 4.066736 0 +C C69 1 0.55911235 0.85579159 0.49791488 1 -0.036314 0 -0.093521 -0.138116 0 3.982595 0 +C C70 1 0.46391742 0.13598178 0.50528559 1 -0.065899 0 -0.089664 -0.13261 0 3.974682 0 +C C71 1 0.51626675 0.48681638 0.39216335 1 1.631118 0 0.215901 0.610718 0 4.207262 0 +C C72 1 0.47673344 0.51209335 0.61193333 1 1.628078 0 0.214167 0.60123 0 4.196458 0 +C C73 1 0.56265993 0.96460228 0.50022526 1 0.007901 0 -0.019496 -0.002071 0 4.049169 0 +C C74 1 0.45988752 0.02691141 0.50354441 1 0.038101 0 -0.019057 -0.005186 0 4.04791 0 +C C75 1 0.05476184 0.44093988 0.57415300 1 0.051922 0 -0.110633 -0.318497 0 4.014044 0 +C C76 1 0.95893339 0.56221536 0.43779224 1 0.032215 0 -0.115788 -0.329517 0 4.042866 0 +C C77 1 0.16620304 0.42169032 0.55815807 1 0.975817 0 0.206895 0.393556 0 4.093316 0 +C C78 1 0.54110432 0.44583398 0.23091768 1 0.039619 0 -0.090708 -0.171494 0 3.999435 0 +C C79 1 0.84763712 0.58166542 0.45389345 1 0.991876 0 0.202917 0.392219 0 4.093618 0 +C C80 1 0.14844320 0.50457700 0.46880191 1 1.185108 0 0.241239 0.392547 0 4.013243 0 +C C81 1 0.86864320 0.51047186 0.54511458 1 1.173222 0 0.240236 0.390467 0 4.026753 0 +C C82 1 0.03001866 0.51755623 0.47846882 1 0.027928 0 -0.008031 -0.019616 0 4.054621 0 +C C83 1 0.98565075 0.48928233 0.53356821 1 0.01173 0 -0.003612 -0.01043 0 4.046736 0 +C C84 1 0.35488337 0.54626824 0.88543746 1 1.325604 0 0.243848 0.436033 0 4.098901 0 +C C85 1 0.56908830 0.60974921 0.11880995 1 1.34361 0 0.245017 0.436767 0 4.094865 0 +C C86 1 0.53688547 0.63219337 0.87433184 1 1.334857 0 0.243304 0.433076 0 4.101751 0 +C C87 1 0.38563889 0.52657939 0.12974314 1 1.349233 0 0.244726 0.435597 0 4.094914 0 +C C88 1 0.53975358 0.63222303 0.93735540 1 -0.021962 0 -0.003634 -0.060391 0 3.986253 0 +C C89 1 0.39058409 0.63313925 0.75518527 1 0.02418 0 -0.090278 -0.172561 0 3.991837 0 +C C90 1 0.37654288 0.53759693 0.06718507 1 -0.063 0 -0.003642 -0.060822 0 3.988528 0 +C C91 1 0.45386884 0.58820493 0.97218759 1 -0.004453 0 0.004681 0.031572 0 3.997777 0 +C C92 1 0.46202720 0.58243512 0.03245815 1 -0.018226 0 0.004415 0.031052 0 4.000988 0 +C C93 1 0.36084769 0.54835572 0.94823773 1 0.040636 0 -0.003198 -0.06021 0 3.984978 0 +C C94 1 0.55593550 0.62057524 0.05643801 1 -0.026299 0 -0.002564 -0.05765 0 3.980076 0 +C C95 1 0.62941916 0.67189983 0.96201923 1 0.044939 0 -0.061126 -0.066965 0 3.929369 0 +C C96 1 0.28464441 0.50164670 0.04279785 1 -0.012907 0 -0.060083 -0.064851 0 3.929397 0 +C C97 1 0.63756130 0.66600343 0.02142975 1 -0.072196 0 -0.061602 -0.068424 0 3.9314 0 +C C98 1 0.27692509 0.50679482 0.98338935 1 -0.053059 0 -0.062046 -0.070451 0 3.933358 0 +C C99 1 0.77622081 0.57717330 0.63077725 1 0.316966 0 -0.062657 0.09148 0 3.83592 0 +C C100 1 0.54889776 0.42740767 0.28937893 1 -0.010239 0 -0.077278 -0.066161 0 3.978647 0 +C C101 1 0.80266992 0.55749453 0.69236670 1 -0.023491 0 -0.245158 -0.398523 0 3.97429 0 +C C102 1 0.18901397 0.64368686 0.39957111 1 0.313884 0 -0.063343 0.083521 0 3.829772 0 +C C103 1 0.17496248 0.64680698 0.33607995 1 -0.027909 0 -0.24533 -0.398748 0 3.972968 0 +C C104 1 0.80794877 0.65748896 0.36282721 1 0.365595 0 -0.057868 0.099404 0 3.888093 0 +C C105 1 0.71445545 0.72171890 0.33637294 1 -0.048998 0 -0.245525 -0.398112 0 3.94725 0 +C C106 1 0.21336963 0.34800478 0.64899263 1 0.397469 0 -0.05788 0.09226 0 3.89414 0 +C C107 1 0.31133054 0.28624134 0.67318019 1 -0.049179 0 -0.241426 -0.393054 0 3.944778 0 +C C108 1 0.84733566 0.16335825 0.46721660 1 0.41822 0 -0.065955 0.098234 0 3.901655 0 +C C109 1 0.90280282 0.26588653 0.46341939 1 -0.078489 0 -0.25138 -0.398995 0 3.969201 0 +C C110 1 0.18513003 0.83057460 0.55398359 1 0.396366 0 -0.067 0.092466 0 3.907238 0 +C C111 1 0.39794054 0.61199437 0.69724657 1 -0.004039 0 -0.075369 -0.05679 0 3.971602 0 +C C112 1 0.13618826 0.72668170 0.56829340 1 -0.047416 0 -0.250855 -0.399455 0 3.964314 0 +C C113 1 0.22455895 0.08468448 0.56177853 1 0.402 0 -0.07157 0.075936 0 3.926461 0 +C C114 1 0.10980484 0.13696426 0.55604983 1 -0.042368 0 -0.244198 -0.388869 0 3.966254 0 +C C115 1 0.80861185 0.90964445 0.45067566 1 0.423269 0 -0.071101 0.076654 0 3.926251 0 +C C116 1 0.92093105 0.85600342 0.46153751 1 -0.035992 0 -0.244992 -0.3893 0 3.963075 0 +C C117 1 0.51319340 0.50412720 0.32836859 1 0.034391 0 -0.009825 -0.110464 0 3.947748 0 +C C118 1 0.46655999 0.52896206 0.67524591 1 0.005985 0 -0.016248 -0.139005 0 3.953949 0 +C C119 1 0.47138544 0.59960524 0.30650643 1 0.391883 0 0.104639 0.267794 0 4.057789 0 +N N120 1 0.44593409 0.58539689 0.85273462 1 -1.165929 0 -0.230134 -0.210123 0 3.559004 0 +N N121 1 0.48434089 0.55961405 0.15090681 1 -1.149193 0 -0.230393 -0.209635 0 3.564584 0 +N N122 1 0.80134809 0.54991174 0.50594077 1 -1.242329 0 -0.317193 -0.409883 0 3.384907 0 +N N123 1 0.21277793 0.45901703 0.50752181 1 -1.245972 0 -0.319679 -0.387499 0 3.425068 0 +O O124 1 0.56277020 0.65049007 0.51259223 1 -1.16435 0 -0.321881 -0.560993 0 2.410136 0 +O O125 1 0.64917532 0.64069275 0.14181163 1 -1.091447 0 -0.279197 -0.436234 0 2.05716 0 +O O126 1 0.60987018 0.66767722 0.84197523 1 -1.097096 0 -0.273283 -0.430476 0 2.068274 0 +O O127 1 0.31335063 0.48965366 0.16196596 1 -1.093667 0 -0.273073 -0.427513 0 2.058727 0 +O O128 1 0.82901909 0.48899612 0.59845958 1 -1.055228 0 -0.176047 -0.226073 0 2.475347 0 +O O129 1 0.20039603 0.53441988 0.41957307 1 -1.064209 0 -0.170213 -0.212552 0 2.500611 0 +O O130 1 0.77457346 0.63632291 0.42198907 1 -1.053357 0 -0.157426 -0.188165 0 2.549614 0 +O O131 1 0.24077394 0.36681373 0.58904708 1 -1.073761 0 -0.158643 -0.189231 0 2.562251 0 +O O132 1 0.76281368 0.16856140 0.51349240 1 -1.071381 0 -0.198415 -0.205564 0 2.53408 0 +O O133 1 0.25904411 0.81890720 0.50353625 1 -1.062411 0 -0.196528 -0.2066 0 2.544764 0 +O O134 1 0.25676293 0.03370342 0.50864559 1 -1.059485 0 -0.203722 -0.221837 0 2.518425 0 +O O135 1 0.45862654 0.34138203 0.52252539 1 -1.173933 0 -0.318574 -0.562021 0 2.399176 0 +O O136 1 0.76462822 0.95522757 0.50342863 1 -1.067034 0 -0.205099 -0.221374 0 2.519492 0 +O O137 1 0.39106007 0.63942916 0.48039872 1 -1.150002 0 -0.305249 -0.541853 0 2.358962 0 +O O138 1 0.64177716 0.35088877 0.49651960 1 -1.136873 0 -0.310612 -0.5304 0 2.331255 0 +O O139 1 0.60301866 0.51248601 0.41439998 1 -1.154234 0 -0.307294 -0.549295 0 2.315711 0 +O O140 1 0.38849605 0.53070849 0.58558710 1 -1.160897 0 -0.311951 -0.550933 0 2.330643 0 +O O141 1 0.42987514 0.45060488 0.41650501 1 -1.151437 0 -0.313524 -0.539767 0 2.306294 0 +O O142 1 0.57245094 0.48324174 0.59090263 1 -1.153382 0 -0.305604 -0.545326 0 2.36087 0 +O O143 1 0.27774418 0.51015088 0.86232613 1 -1.093077 0 -0.277367 -0.433838 0 2.061223 0 +F F144 1 0.43750996 0.67676583 0.34343017 1 -0.639196 0 -0.085982 -0.133605 0 1.353795 0 +F F145 1 0.59046680 0.38194520 0.69604498 1 -0.628367 0 -0.093307 -0.137142 0 1.341427 0 diff --git a/qmof_database/relaxed_structures/qmof-9a9d4a3.cif b/qmof_database/relaxed_structures/qmof-9a9d4a3.cif new file mode 100644 index 0000000000000000000000000000000000000000..11a004318f35303dd282e1cd9a356777cb0cd493 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-9a9d4a3.cif @@ -0,0 +1,129 @@ +# generated using pymatgen +data_Yb2H11C11NO16 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.33390197 +_cell_length_b 10.63179236 +_cell_length_c 12.84995029 +_cell_angle_alpha 95.68916637 +_cell_angle_beta 103.23853136 +_cell_angle_gamma 106.63717772 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Yb2H11C11NO16 +_chemical_formula_sum 'Yb4 H22 C22 N2 O32' +_cell_volume 919.80141850 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Yb Yb0 1 0.33142893 0.03887414 0.19091447 1 0 2.169013 0 1.794673 0 0 2.088759 0 2.147566 0 0 2.151952 0 2.073675 0 0 1.594126 2.055776 0 2.173465 0 +Yb Yb1 1 0.66856979 0.96112138 0.80907952 1 0 2.16901 0 1.794661 0 0 2.088603 0 2.147744 0 0 2.151767 0 2.073908 0 0 1.594124 2.055624 0 2.173649 0 +Yb Yb2 1 0.78294330 0.68099402 0.39975419 1 0 2.124029 0 1.751654 0 0 2.02178 0 2.112619 0 0 2.084649 0 2.050043 0 0 1.561939 1.985507 0 2.14059 0 +Yb Yb3 1 0.21706428 0.31900663 0.60025041 1 0 2.12401 0 1.751757 0 0 2.021733 0 2.112785 0 0 2.084526 0 2.050326 0 0 1.561939 1.985391 0 2.14084 0 +H H4 1 0.89142823 0.66384867 0.98933125 1 0 0.130202 0 0.93332 0 0 0.138155 0 0.99276 0 0 0.142417 0 0.989966 0 0 0.118929 0.134958 0 0.995042 0 +H H5 1 0.10855453 0.33614672 0.01066749 1 0 0.130209 0 0.933475 0 0 0.138173 0 0.992873 0 0 0.142435 0 0.990076 0 0 0.11892 0.134975 0 0.995155 0 +H H6 1 0.71219087 0.41601746 0.92080330 1 0 0.121592 0 0.935508 0 0 0.128914 0 0.994766 0 0 0.133139 0 0.991657 0 0 0.113748 0.125792 0 0.997113 0 +H H7 1 0.28777358 0.58397861 0.07918964 1 0 0.12149 0 0.93543 0 0 0.128809 0 0.994694 0 0 0.133034 0 0.991584 0 0 0.113683 0.12569 0 0.997044 0 +H H8 1 0.56063648 0.28003548 0.04605715 1 0 0.112113 0 0.946093 0 0 0.118529 0 1.011287 0 0 0.121759 0 1.009683 0 0 0.11682 0.116128 0 1.012647 0 +H H9 1 0.43934000 0.71996312 0.95394318 1 0 0.112107 0 0.946057 0 0 0.118483 0 1.011306 0 0 0.121713 0 1.009702 0 0 0.116764 0.116083 0 1.012675 0 +H H10 1 0.97035205 0.09631758 0.07816079 1 0 0.447853 0 0.844902 0 0 0.418185 0 0.905383 0 0 0.429657 0 0.88861 0 0 0.303901 0.409839 0 0.917626 0 +H H11 1 0.02964046 0.90367935 0.92184045 1 0 0.447779 0 0.845024 0 0 0.418135 0 0.905453 0 0 0.429609 0 0.888679 0 0 0.303878 0.409796 0 0.917683 0 +H H12 1 0.06365091 0.17711409 0.19653599 1 0 0.44411 0 0.801933 0 0 0.427189 0 0.855209 0 0 0.436029 0 0.844932 0 0 0.328637 0.420608 0 0.863235 0 +H H13 1 0.93635880 0.82289197 0.80346138 1 0 0.444067 0 0.801988 0 0 0.42715 0 0.855248 0 0 0.435991 0 0.844971 0 0 0.328604 0.420567 0 0.863274 0 +H H14 1 0.10192326 0.98558621 0.33785385 1 0 0.445062 0 0.851251 0 0 0.414219 0 0.914212 0 0 0.426419 0 0.896269 0 0 0.304981 0.405509 0 0.927034 0 +H H15 1 0.89807288 0.01440635 0.66214012 1 0 0.445204 0 0.851033 0 0 0.414295 0 0.914113 0 0 0.426504 0 0.896155 0 0 0.30498 0.405566 0 0.926955 0 +H H16 1 0.27890141 0.11629128 0.40784066 1 0 0.462768 0 0.810991 0 0 0.433032 0 0.87234 0 0 0.442984 0 0.857619 0 0 0.319251 0.425799 0 0.883083 0 +H H17 1 0.72109518 0.88369442 0.59215812 1 0 0.46273 0 0.811018 0 0 0.432978 0 0.872416 0 0 0.442935 0 0.857685 0 0 0.319229 0.425747 0 0.883157 0 +H H18 1 0.09975332 0.92756819 0.53182103 1 0 0.443573 0 0.847126 0 0 0.415317 0 0.907762 0 0 0.42709 0 0.890473 0 0 0.308166 0.407083 0 0.919876 0 +H H19 1 0.90025951 0.07243806 0.46817718 1 0 0.443668 0 0.84706 0 0 0.415366 0 0.907736 0 0 0.427144 0 0.890437 0 0 0.308151 0.407124 0 0.919865 0 +H H20 1 0.15120667 0.80881012 0.57547897 1 0 0.456701 0 0.795459 0 0 0.435698 0 0.852887 0 0 0.445405 0 0.838799 0 0 0.329882 0.429014 0 0.860846 0 +H H21 1 0.84881165 0.19119617 0.42451927 1 0 0.456671 0 0.795535 0 0 0.43573 0 0.852849 0 0 0.445404 0 0.838801 0 0 0.3299 0.429052 0 0.860782 0 +H H22 1 0.40918589 0.65733924 0.44401096 1 0 0.449345 0 0.80775 0 0 0.423836 0 0.875515 0 0 0.433391 0 0.861415 0 0 0.323223 0.417234 0 0.884095 0 +H H23 1 0.59083991 0.34268180 0.55600198 1 0 0.449315 0 0.807656 0 0 0.423803 0 0.875538 0 0 0.433358 0 0.861436 0 0 0.323198 0.4172 0 0.884034 0 +H H24 1 0.51447901 0.62763986 0.55513319 1 0 0.456172 0 0.828541 0 0 0.425951 0 0.889458 0 0 0.438347 0 0.871319 0 0 0.309104 0.417533 0 0.901801 0 +H H25 1 0.48553798 0.37236821 0.44487395 1 0 0.456126 0 0.828593 0 0 0.425922 0 0.889479 0 0 0.438315 0 0.871344 0 0 0.309152 0.417509 0 0.901815 0 +C C26 1 0.83631305 0.65212355 0.14627350 1 0 0.118675 0 3.716326 0 0 0.123348 0 3.960329 0 0 0.123043 0 3.978534 0 0 0.125411 0.123279 0 3.948537 0 +C C27 1 0.16367960 0.34786882 0.85372933 1 0 0.118366 0 3.716776 0 0 0.123043 0 3.960791 0 0 0.122744 0 3.978997 0 0 0.125302 0.122979 0 3.948984 0 +C C28 1 0.82472566 0.59867956 0.04019878 1 0 -0.080105 0 3.635258 0 0 -0.103814 0 3.884038 0 0 -0.106155 0 3.902803 0 0 -0.057461 -0.102134 0 3.871373 0 +C C29 1 0.17525705 0.40131419 0.95980156 1 0 -0.080036 0 3.635504 0 0 -0.103733 0 3.884204 0 0 -0.106072 0 3.902966 0 0 -0.057432 -0.102055 0 3.87154 0 +C C30 1 0.72555319 0.46260440 0.00294032 1 0 -0.00946 0 3.669703 0 0 -0.027058 0 3.92745 0 0 -0.027511 0 3.946405 0 0 -0.059398 -0.026739 0 3.91456 0 +C C31 1 0.27442215 0.53739370 0.99705757 1 0 -0.009377 0 3.669464 0 0 -0.026947 0 3.927137 0 0 -0.027402 0 3.946095 0 0 -0.059346 -0.026633 0 3.914258 0 +C C32 1 0.64043031 0.38598750 0.07215677 1 0 -0.077368 0 3.654176 0 0 -0.102456 0 3.905361 0 0 -0.104325 0 3.924765 0 0 -0.059066 -0.101168 0 3.892335 0 +C C33 1 0.35954955 0.61401162 0.92784115 1 0 -0.077304 0 3.653928 0 0 -0.102281 0 3.905165 0 0 -0.104144 0 3.924568 0 0 -0.058994 -0.100998 0 3.89215 0 +C C34 1 0.65713015 0.44822770 0.17655658 1 0 0.103148 0 3.739064 0 0 0.108158 0 3.982656 0 0 0.107561 0 4.001268 0 0 0.123603 0.108563 0 3.970402 0 +C C35 1 0.34285941 0.55177052 0.82344626 1 0 0.103038 0 3.738898 0 0 0.107771 0 3.982824 0 0 0.107163 0 4.001433 0 0 0.123491 0.108175 0 3.970569 0 +C C36 1 0.94595251 0.79472770 0.19872537 1 0 0.677906 0 3.845212 0 0 0.627761 0 4.142386 0 0 0.663366 0 4.132241 0 0 0.234949 0.603743 0 4.149277 0 +C C37 1 0.05404980 0.20526719 0.80127512 1 0 0.678029 0 3.845109 0 0 0.627818 0 4.142366 0 0 0.663397 0 4.132253 0 0 0.234832 0.603797 0 4.149256 0 +C C38 1 0.57101092 0.37859234 0.25903844 1 0 0.708365 0 3.828357 0 0 0.66166 0 4.11717 0 0 0.697728 0 4.105578 0 0 0.24773 0.637031 0 4.124813 0 +C C39 1 0.42897941 0.62140703 0.74096522 1 0 0.708597 0 3.82809 0 0 0.662064 0 4.116744 0 0 0.698137 0 4.105141 0 0 0.24793 0.637435 0 4.124382 0 +C C40 1 0.60665796 0.92544617 0.35321278 1 0 0.567359 0 3.89404 0 0 0.522991 0 4.191256 0 0 0.553885 0 4.182047 0 0 0.21825 0.501985 0 4.197715 0 +C C41 1 0.39335606 0.07455780 0.64678380 1 0 0.56732 0 3.893965 0 0 0.522974 0 4.191154 0 0 0.55387 0 4.181934 0 0 0.218242 0.501969 0 4.197615 0 +C C42 1 0.48086961 0.80424941 0.26340548 1 0 0.568253 0 3.932535 0 0 0.526211 0 4.236368 0 0 0.556833 0 4.227268 0 0 0.210981 0.505416 0 4.242752 0 +C C43 1 0.51914661 0.19574787 0.73659674 1 0 0.568245 0 3.932307 0 0 0.526189 0 4.236163 0 0 0.55681 0 4.22706 0 0 0.211011 0.50539 0 4.242549 0 +C C44 1 0.39457458 0.97725027 0.96136173 1 0 0.558326 0 3.93595 0 0 0.512964 0 4.244164 0 0 0.542439 0 4.236463 0 0 0.217841 0.4925 0 4.250617 0 +C C45 1 0.60541749 0.02275337 0.03862418 1 0 0.557859 0 3.935931 0 0 0.512436 0 4.244237 0 0 0.541908 0 4.23654 0 0 0.21763 0.491973 0 4.250687 0 +C C46 1 0.94215644 0.49437507 0.54378884 1 0 0.541616 0 3.965781 0 0 0.499661 0 4.271791 0 0 0.530341 0 4.26333 0 0 0.19675 0.479172 0 4.277577 0 +C C47 1 0.05784897 0.50562882 0.45621738 1 0 0.541632 0 3.96589 0 0 0.499658 0 4.271931 0 0 0.530338 0 4.263472 0 0 0.196748 0.479169 0 4.277715 0 +N N48 1 0.75414060 0.57818001 0.21210594 1 0 -0.393039 0 3.344206 0 0 -0.357503 0 3.594843 0 0 -0.370708 0 3.616929 0 0 -0.377411 -0.349481 0 3.58045 0 +N N49 1 0.24585323 0.42181448 0.78789772 1 0 -0.392768 0 3.344167 0 0 -0.357152 0 3.594885 0 0 -0.370339 0 3.616961 0 0 -0.377252 -0.349122 0 3.580479 0 +O O50 1 0.02718116 0.87485339 0.14438333 1 0 -0.668272 0 2.055917 0 0 -0.626304 0 2.304108 0 0 -0.653081 0 2.292992 0 0 -0.381944 -0.608865 0 2.310149 0 +O O51 1 0.97282677 0.12513697 0.85561879 1 0 -0.668264 0 2.055807 0 0 -0.626285 0 2.30403 0 0 -0.653057 0 2.292943 0 0 -0.381877 -0.60885 0 2.310073 0 +O O52 1 0.95198934 0.82490660 0.29900039 1 0 -0.706508 0 2.087096 0 0 -0.656585 0 2.324366 0 0 -0.686398 0 2.31489 0 0 -0.367091 -0.63733 0 2.330256 0 +O O53 1 0.04801242 0.17509106 0.70099930 1 0 -0.706636 0 2.087017 0 0 -0.656612 0 2.324291 0 0 -0.686411 0 2.314824 0 0 -0.36706 -0.637345 0 2.330178 0 +O O54 1 0.58904432 0.45213461 0.34801222 1 0 -0.692313 0 2.06519 0 0 -0.642413 0 2.296734 0 0 -0.671342 0 2.285811 0 0 -0.354961 -0.623492 0 2.303585 0 +O O55 1 0.41094988 0.54786005 0.65199225 1 0 -0.692509 0 2.064932 0 0 -0.64265 0 2.296434 0 0 -0.671571 0 2.285505 0 0 -0.355096 -0.623718 0 2.303285 0 +O O56 1 0.48957101 0.25410327 0.23748391 1 0 -0.704641 0 2.096895 0 0 -0.661628 0 2.353447 0 0 -0.689635 0 2.338509 0 0 -0.419022 -0.64339 0 2.361665 0 +O O57 1 0.51041659 0.74589167 0.76251728 1 0 -0.704712 0 2.097072 0 0 -0.661713 0 2.353574 0 0 -0.689716 0 2.338634 0 0 -0.419048 -0.643479 0 2.361795 0 +O O58 1 0.56917055 0.03353645 0.34473322 1 0 -0.65606 0 2.069105 0 0 -0.616196 0 2.307457 0 0 -0.640352 0 2.294414 0 0 -0.373782 -0.600533 0 2.315243 0 +O O59 1 0.43084767 0.96647082 0.65526017 1 0 -0.65606 0 2.069132 0 0 -0.616158 0 2.307465 0 0 -0.640312 0 2.294428 0 0 -0.373777 -0.600496 0 2.315251 0 +O O60 1 0.74125214 0.90818664 0.42708615 1 0 -0.648134 0 2.090427 0 0 -0.590511 0 2.314629 0 0 -0.61774 0 2.306013 0 0 -0.335087 -0.572054 0 2.319949 0 +O O61 1 0.25876248 0.09182142 0.57291127 1 0 -0.648042 0 2.090314 0 0 -0.590482 0 2.314555 0 0 -0.617702 0 2.30594 0 0 -0.335056 -0.572023 0 2.319873 0 +O O62 1 0.50229730 0.69259008 0.27635791 1 0 -0.649512 0 2.082557 0 0 -0.613991 0 2.324732 0 0 -0.639446 0 2.316073 0 0 -0.375774 -0.597757 0 2.330489 0 +O O63 1 0.49770748 0.30741332 0.72365073 1 0 -0.649584 0 2.082119 0 0 -0.614044 0 2.324295 0 0 -0.639489 0 2.315636 0 0 -0.37585 -0.597802 0 2.330051 0 +O O64 1 0.36740424 0.82787179 0.18302269 1 0 -0.658037 0 2.060431 0 0 -0.621036 0 2.299812 0 0 -0.647136 0 2.291553 0 0 -0.380679 -0.603305 0 2.303671 0 +O O65 1 0.63261351 0.17212682 0.81697147 1 0 -0.657987 0 2.060779 0 0 -0.620975 0 2.300206 0 0 -0.647069 0 2.291953 0 0 -0.380674 -0.603246 0 2.304064 0 +O O66 1 0.37332433 0.93476219 0.86329663 1 0 -0.629094 0 2.059262 0 0 -0.597048 0 2.297336 0 0 -0.620801 0 2.288262 0 0 -0.358861 -0.582095 0 2.302879 0 +O O67 1 0.62666583 0.06523996 0.13669654 1 0 -0.62899 0 2.059046 0 0 -0.59694 0 2.297125 0 0 -0.6207 0 2.288054 0 0 -0.35886 -0.581986 0 2.302665 0 +O O68 1 0.25829969 0.98667841 0.00516734 1 0 -0.655492 0 2.10133 0 0 -0.606196 0 2.337052 0 0 -0.632901 0 2.326208 0 0 -0.371833 -0.588998 0 2.343508 0 +O O69 1 0.74168656 0.01331717 0.99482253 1 0 -0.655345 0 2.101351 0 0 -0.605931 0 2.337034 0 0 -0.632622 0 2.326191 0 0 -0.371768 -0.588731 0 2.343492 0 +O O70 1 0.84222894 0.57273645 0.54902853 1 0 -0.63423 0 2.047981 0 0 -0.591709 0 2.282626 0 0 -0.616722 0 2.272595 0 0 -0.379073 -0.575371 0 2.288903 0 +O O71 1 0.15778144 0.42726668 0.45097368 1 0 -0.634172 0 2.047834 0 0 -0.591641 0 2.282481 0 0 -0.616645 0 2.272453 0 0 -0.379061 -0.575296 0 2.28876 0 +O O72 1 0.95591819 0.40617288 0.60208702 1 0 -0.659678 0 2.054994 0 0 -0.624609 0 2.294072 0 0 -0.64952 0 2.284453 0 0 -0.380907 -0.608404 0 2.299951 0 +O O73 1 0.04408465 0.59382806 0.39791916 1 0 -0.659732 0 2.055278 0 0 -0.624663 0 2.294364 0 0 -0.649584 0 2.284745 0 0 -0.380894 -0.608465 0 2.300242 0 +O O74 1 0.09892641 0.15154214 0.13060603 1 0 -0.877259 0 1.839325 0 0 -0.84365 0 2.024024 0 0 -0.863258 0 1.993898 0 0 -0.630915 -0.830945 0 2.0445 0 +O O75 1 0.90106498 0.84844989 0.86939032 1 0 -0.877163 0 1.839412 0 0 -0.843526 0 2.024101 0 0 -0.863133 0 1.993978 0 0 -0.63087 -0.830821 0 2.044574 0 +O O76 1 0.20219881 0.07054382 0.33417756 1 0 -0.927702 0 1.911707 0 0 -0.889767 0 2.105413 0 0 -0.909983 0 2.068036 0 0 -0.65882 -0.876574 0 2.130118 0 +O O77 1 0.79780470 0.92944880 0.66582131 1 0 -0.927768 0 1.911549 0 0 -0.889775 0 2.105309 0 0 -0.909998 0 2.067921 0 0 -0.658786 -0.87656 0 2.130053 0 +O O78 1 0.04120606 0.83075583 0.53141562 1 0 -0.894333 0 1.924137 0 0 -0.857245 0 2.128058 0 0 -0.877827 0 2.093775 0 0 -0.660081 -0.844396 0 2.149282 0 +O O79 1 0.95880810 0.16924879 0.46858420 1 0 -0.894388 0 1.924156 0 0 -0.857366 0 2.128023 0 0 -0.877898 0 2.093801 0 0 -0.660105 -0.844511 0 2.149219 0 +O O80 1 0.53933569 0.67732008 0.49507062 1 0 -0.884808 0 1.862208 0 0 -0.842443 0 2.058752 0 0 -0.863432 0 2.024588 0 0 -0.625948 -0.829287 0 2.080499 0 +O O81 1 0.46068691 0.32269751 0.50494469 1 0 -0.884772 0 1.862156 0 0 -0.842413 0 2.058753 0 0 -0.8634 0 2.024625 0 0 -0.626004 -0.829228 0 2.080373 0 diff --git a/qmof_database/relaxed_structures/qmof-9b25d13.cif b/qmof_database/relaxed_structures/qmof-9b25d13.cif new file mode 100644 index 0000000000000000000000000000000000000000..7dd1390ee606d81be0da81481dd65d56631822f7 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-9b25d13.cif @@ -0,0 +1,137 @@ +# generated using pymatgen +data_ZnH15C15(NO)7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.02306862 +_cell_length_b 10.29163152 +_cell_length_c 11.01594622 +_cell_angle_alpha 69.79714995 +_cell_angle_beta 78.18194565 +_cell_angle_gamma 65.84695878 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH15C15(NO)7 +_chemical_formula_sum 'Zn2 H30 C30 N14 O14' +_cell_volume 970.38566556 +_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 0.41800445 0.95714075 0.28047287 1 0 1.041453 0 1.781368 0 0 0.859667 0 2.231094 0 0 0.909668 0 2.176833 0 0 0.681011 0.822291 0 2.269786 0 +Zn Zn1 1 0.58198888 0.04286431 0.71953050 1 0 1.041489 0 1.781287 0 0 0.859731 0 2.231 0 0 0.90973 0 2.176737 0 0 0.681044 0.822356 0 2.269699 0 +H H2 1 0.57421318 0.80756495 0.50556109 1 0 0.425457 0 0.883064 0 0 0.393729 0 0.948768 0 0 0.404425 0 0.933326 0 0 0.284716 0.386024 0 0.959874 0 +H H3 1 0.42579311 0.19243553 0.49443613 1 0 0.425463 0 0.883049 0 0 0.393722 0 0.948793 0 0 0.404419 0 0.933349 0 0 0.28468 0.386014 0 0.959902 0 +H H4 1 0.55686834 0.71494191 0.42509195 1 0 0.403797 0 0.89468 0 0 0.379025 0 0.958551 0 0 0.388627 0 0.944435 0 0 0.288642 0.37207 0 0.96879 0 +H H5 1 0.44313303 0.28506084 0.57490719 1 0 0.403808 0 0.894693 0 0 0.379057 0 0.958507 0 0 0.388658 0 0.944393 0 0 0.288657 0.372097 0 0.968746 0 +H H6 1 0.24964125 0.14425054 0.76843007 1 0 0.102604 0 0.951945 0 0 0.115956 0 1.016725 0 0 0.116981 0 1.016746 0 0 0.113702 0.115057 0 1.016831 0 +H H7 1 0.75036133 0.85574340 0.23156522 1 0 0.102576 0 0.952017 0 0 0.115871 0 1.016857 0 0 0.116891 0 1.01688 0 0 0.1137 0.114972 0 1.016963 0 +H H8 1 0.08078444 0.29344292 0.78163164 1 0 0.08849 0 0.91377 0 0 0.101365 0 0.977915 0 0 0.102922 0 0.975973 0 0 0.115389 0.100209 0 0.979077 0 +H H9 1 0.91922355 0.70656202 0.21835666 1 0 0.088481 0 0.913708 0 0 0.101372 0 0.977844 0 0 0.102925 0 0.975906 0 0 0.11537 0.100219 0 0.979002 0 +H H10 1 0.95519203 0.10865235 0.88061912 1 0 0.091192 0 0.937619 0 0 0.105417 0 1.001824 0 0 0.106224 0 1.002358 0 0 0.100471 0.104815 0 1.001401 0 +H H11 1 0.04480405 0.89135380 0.11938075 1 0 0.091176 0 0.937661 0 0 0.105403 0 1.001841 0 0 0.10621 0 1.002375 0 0 0.100473 0.104802 0 1.001416 0 +H H12 1 0.11742341 0.96441641 0.84792571 1 0 0.084736 0 0.946804 0 0 0.097261 0 1.017913 0 0 0.097782 0 1.018815 0 0 0.097166 0.096814 0 1.017237 0 +H H13 1 0.88257682 0.03558420 0.15206882 1 0 0.084714 0 0.946772 0 0 0.097248 0 1.017859 0 0 0.097768 0 1.018762 0 0 0.097175 0.096802 0 1.017189 0 +H H14 1 0.90261579 0.10806004 0.68768631 1 0 0.085629 0 0.932558 0 0 0.099356 0 0.999077 0 0 0.099484 0 0.999787 0 0 0.116309 0.098957 0 0.998713 0 +H H15 1 0.09738060 0.89193947 0.31231464 1 0 0.085631 0 0.932517 0 0 0.099315 0 0.999119 0 0 0.099444 0 0.999824 0 0 0.116293 0.098913 0 0.998752 0 +H H16 1 0.98449606 0.24338616 0.62664812 1 0 0.088011 0 0.900668 0 0 0.108414 0 0.953115 0 0 0.108885 0 0.952781 0 0 0.123528 0.107808 0 0.953634 0 +H H17 1 0.01549205 0.75661684 0.37335039 1 0 0.087926 0 0.900675 0 0 0.108386 0 0.953108 0 0 0.108835 0 0.952798 0 0 0.12354 0.107776 0 0.953632 0 +H H18 1 0.05518767 0.21174037 0.22729757 1 0 0.092457 0 0.940103 0 0 0.098175 0 1.006305 0 0 0.101031 0 1.002537 0 0 0.131735 0.096083 0 1.008888 0 +H H19 1 0.94481265 0.78826577 0.77269616 1 0 0.092475 0 0.940093 0 0 0.098135 0 1.006365 0 0 0.10099 0 1.0026 0 0 0.131725 0.096046 0 1.008946 0 +H H20 1 0.38147336 0.98609176 0.98395505 1 0 0.126873 0 0.959521 0 0 0.133113 0 1.026989 0 0 0.136802 0 1.021946 0 0 0.143255 0.130138 0 1.031085 0 +H H21 1 0.61853162 0.01390101 0.01604202 1 0 0.126879 0 0.959612 0 0 0.133112 0 1.027084 0 0 0.136803 0 1.022042 0 0 0.143261 0.13014 0 1.031174 0 +H H22 1 0.27479986 0.73876386 0.51872928 1 0 0.114415 0 0.929038 0 0 0.125615 0 0.984257 0 0 0.127866 0 0.981983 0 0 0.14178 0.123799 0 0.986153 0 +H H23 1 0.72520909 0.26123090 0.48128198 1 0 0.114482 0 0.928944 0 0 0.125653 0 0.98419 0 0 0.127902 0 0.981916 0 0 0.141765 0.123828 0 0.986097 0 +H H24 1 0.19299631 0.19217125 0.44689780 1 0 0.126958 0 0.914433 0 0 0.137913 0 0.971683 0 0 0.141068 0 0.967532 0 0 0.152573 0.135493 0 0.974791 0 +H H25 1 0.80699184 0.80783516 0.55309239 1 0 0.126972 0 0.914568 0 0 0.138004 0 0.97172 0 0 0.141158 0 0.967569 0 0 0.152591 0.135581 0 0.974836 0 +H H26 1 0.45069703 0.41760544 0.33641646 1 0 0.115725 0 0.941332 0 0 0.12225 0 1.007857 0 0 0.126926 0 1.003168 0 0 0.113128 0.118755 0 1.011521 0 +H H27 1 0.54930287 0.58238406 0.66358608 1 0 0.115735 0 0.94125 0 0 0.122281 0 1.007735 0 0 0.126961 0 1.003039 0 0 0.113144 0.118784 0 1.011407 0 +H H28 1 0.68186286 0.65214128 0.02735251 1 0 0.129532 0 0.939306 0 0 0.13161 0 1.009156 0 0 0.13594 0 1.005569 0 0 0.115711 0.128456 0 1.01171 0 +H H29 1 0.31812256 0.34787163 0.97265247 1 0 0.129486 0 0.939335 0 0 0.131591 0 1.009147 0 0 0.135904 0 1.005577 0 0 0.11574 0.128437 0 1.011701 0 +H H30 1 0.68332264 0.23499283 0.02164416 1 0 0.12091 0 0.947327 0 0 0.123747 0 1.020128 0 0 0.128379 0 1.015271 0 0 0.116022 0.120311 0 1.023733 0 +H H31 1 0.31668087 0.76500992 0.97835100 1 0 0.120885 0 0.947359 0 0 0.1237 0 1.020176 0 0 0.12833 0 1.015325 0 0 0.116004 0.120263 0 1.02378 0 +C C32 1 0.14181003 0.17367302 0.82163087 1 0 -0.020403 0 3.607326 0 0 -0.097856 0 3.867065 0 0 -0.094243 0 3.877601 0 0 -0.0538 -0.09981 0 3.859279 0 +C C33 1 0.85819314 0.82633087 0.17836217 1 0 -0.020456 0 3.607491 0 0 -0.097937 0 3.867257 0 0 -0.094316 0 3.877775 0 0 -0.053893 -0.099893 0 3.859484 0 +C C34 1 0.05452527 0.08465887 0.81484613 1 0 -0.145201 0 3.650138 0 0 -0.190871 0 3.921835 0 0 -0.192739 0 3.935001 0 0 -0.16199 -0.189203 0 3.912188 0 +C C35 1 0.94547450 0.91534283 0.18515087 1 0 -0.145126 0 3.650096 0 0 -0.190736 0 3.921767 0 0 -0.192607 0 3.934923 0 0 -0.161959 -0.189077 0 3.912123 0 +C C36 1 0.00521148 0.12570039 0.67939809 1 0 0.002977 0 3.595954 0 0 -0.072216 0 3.852786 0 0 -0.067736 0 3.863503 0 0 -0.039194 -0.074769 0 3.845228 0 +C C37 1 0.99478422 0.87430139 0.32059865 1 0 0.003027 0 3.595748 0 0 -0.072214 0 3.852747 0 0 -0.067719 0 3.863462 0 0 -0.039235 -0.074759 0 3.845178 0 +C C38 1 0.11457190 0.17557668 0.14359961 1 0 0.210043 0 3.719755 0 0 0.157921 0 4.016068 0 0 0.169977 0 4.028001 0 0 0.142366 0.150049 0 4.007445 0 +C C39 1 0.88542848 0.82442949 0.85639137 1 0 0.21011 0 3.719893 0 0 0.158028 0 4.016218 0 0 0.170083 0 4.028147 0 0 0.142406 0.150156 0 4.007594 0 +C C40 1 0.28237902 0.05921088 0.02282533 1 0 0.184212 0 3.607615 0 0 0.105426 0 3.871518 0 0 0.120717 0 3.881034 0 0 0.16251 0.095638 0 3.865185 0 +C C41 1 0.71761810 0.94078639 0.97717801 1 0 0.184177 0 3.607706 0 0 0.105365 0 3.871568 0 0 0.120648 0 3.881091 0 0 0.162461 0.095579 0 3.865237 0 +C C42 1 0.22905305 0.85063870 0.52839102 1 0 0.190616 0 3.709304 0 0 0.136163 0 4.004153 0 0 0.147236 0 4.017421 0 0 0.144875 0.128713 0 3.995184 0 +C C43 1 0.77095396 0.14935952 0.47160950 1 0 0.190526 0 3.709444 0 0 0.136081 0 4.004271 0 0 0.147159 0 4.017533 0 0 0.144884 0.128638 0 3.995304 0 +C C44 1 0.18998220 0.08125895 0.48842365 1 0 0.187741 0 3.604579 0 0 0.108446 0 3.8684 0 0 0.12334 0 3.879252 0 0 0.169885 0.099259 0 3.86035 0 +C C45 1 0.81001171 0.91874508 0.51157177 1 0 0.187708 0 3.604701 0 0 0.108423 0 3.868481 0 0 0.123316 0 3.87934 0 0 0.169915 0.099234 0 3.860435 0 +C C46 1 0.56435355 0.30918712 0.18804305 1 0 -0.072679 0 3.756917 0 0 -0.048951 0 4.001619 0 0 -0.060347 0 4.026028 0 0 -0.018285 -0.041955 0 3.985699 0 +C C47 1 0.43564946 0.69080784 0.81196003 1 0 -0.072596 0 3.756949 0 0 -0.048883 0 4.001631 0 0 -0.060278 0 4.02604 0 0 -0.018276 -0.041884 0 3.985708 0 +C C48 1 0.52159520 0.42190288 0.24712752 1 0 -0.033969 0 3.662676 0 0 -0.080171 0 3.920735 0 0 -0.075532 0 3.93857 0 0 -0.062079 -0.083015 0 3.909411 0 +C C49 1 0.47840417 0.57808768 0.75288024 1 0 -0.03398 0 3.662711 0 0 -0.080175 0 3.920758 0 0 -0.075534 0 3.938596 0 0 -0.062024 -0.083018 0 3.909433 0 +C C50 1 0.56216269 0.54590932 0.19010049 1 0 -0.050395 0 3.726774 0 0 -0.023068 0 3.960856 0 0 -0.033763 0 3.984104 0 0 -0.011469 -0.016472 0 3.945607 0 +C C51 1 0.43783448 0.45408459 0.80990751 1 0 -0.050474 0 3.726857 0 0 -0.023193 0 3.960948 0 0 -0.033887 0 3.984192 0 0 -0.011561 -0.016594 0 3.945702 0 +C C52 1 0.65135850 0.55538289 0.07450626 1 0 -0.065066 0 3.640773 0 0 -0.101503 0 3.88888 0 0 -0.096434 0 3.904491 0 0 -0.059979 -0.103795 0 3.877611 0 +C C53 1 0.34863420 0.44462108 0.92549756 1 0 -0.065045 0 3.640617 0 0 -0.101479 0 3.888663 0 0 -0.0964 0 3.904288 0 0 -0.060076 -0.103777 0 3.877398 0 +C C54 1 0.69552192 0.44069858 0.01779749 1 0 0.057495 0 3.71063 0 0 0.056428 0 3.967252 0 0 0.050743 0 3.990409 0 0 0.078419 0.059552 0 3.951643 0 +C C55 1 0.30447355 0.55931197 0.98220476 1 0 0.057532 0 3.710581 0 0 0.056509 0 3.967081 0 0 0.050833 0 3.990255 0 0 0.0785 0.059636 0 3.951473 0 +C C56 1 0.65205505 0.31895547 0.07135972 1 0 -0.075477 0 3.685788 0 0 -0.118305 0 3.949796 0 0 -0.112892 0 3.965402 0 0 -0.065844 -0.12074 0 3.938806 0 +C C57 1 0.34794291 0.68104847 0.92863779 1 0 -0.075443 0 3.686025 0 0 -0.118243 0 3.949968 0 0 -0.112838 0 3.965592 0 0 -0.065851 -0.120676 0 3.938965 0 +C C58 1 0.50681183 0.18542069 0.24604622 1 0 0.655805 0 3.896761 0 0 0.602195 0 4.189257 0 0 0.636717 0 4.182919 0 0 0.207641 0.578669 0 4.192734 0 +C C59 1 0.49319792 0.81456974 0.75395534 1 0 0.655709 0 3.896578 0 0 0.602087 0 4.189102 0 0 0.636608 0 4.182768 0 0 0.207638 0.578561 0 4.192576 0 +C C60 1 0.50306396 0.66850404 0.25380542 1 0 0.640029 0 3.921862 0 0 0.592736 0 4.207629 0 0 0.626912 0 4.201282 0 0 0.202117 0.569356 0 4.211143 0 +C C61 1 0.49693453 0.33148869 0.74620635 1 0 0.639971 0 3.921759 0 0 0.592717 0 4.207503 0 0 0.626892 0 4.201158 0 0 0.202048 0.569335 0 4.211017 0 +N N62 1 0.16418926 0.15001720 0.95562142 1 0 0.044901 0 3.539825 0 0 0.170087 0 3.724059 0 0 0.159346 0 3.748589 0 0 -0.13369 0.175777 0 3.709869 0 +N N63 1 0.83582105 0.84997768 0.04437595 1 0 0.044853 0 3.539987 0 0 0.170148 0 3.724092 0 0 0.159426 0 3.748584 0 0 -0.133626 0.175838 0 3.709899 0 +N N64 1 0.05511058 0.22457025 0.03162925 1 0 -0.274241 0 2.84222 0 0 -0.277131 0 3.110317 0 0 -0.286581 0 3.125814 0 0 -0.227901 -0.270759 0 3.099963 0 +N N65 1 0.94489368 0.77543365 0.96836089 1 0 -0.274167 0 2.84239 0 0 -0.277085 0 3.110437 0 0 -0.28654 0 3.125937 0 0 -0.227863 -0.270711 0 3.100083 0 +N N66 1 0.25461483 0.07290386 0.14308400 1 0 -0.432056 0 3.216184 0 0 -0.359697 0 3.517241 0 0 -0.382557 0 3.529594 0 0 -0.347652 -0.343916 0 3.507989 0 +N N67 1 0.74538365 0.92709564 0.85691479 1 0 -0.43209 0 3.216151 0 0 -0.359728 0 3.517198 0 0 -0.382589 0 3.529556 0 0 -0.347645 -0.343945 0 3.507949 0 +N N68 1 0.11012544 0.03781965 0.59704266 1 0 0.039407 0 3.54371 0 0 0.158473 0 3.737487 0 0 0.147097 0 3.763285 0 0 -0.131503 0.16513 0 3.721202 0 +N N69 1 0.88987386 0.96218312 0.40295772 1 0 0.03952 0 3.543603 0 0 0.158414 0 3.73761 0 0 0.147038 0 3.763402 0 0 -0.13151 0.165089 0 3.721288 0 +N N70 1 0.13344530 0.89070706 0.62391753 1 0 -0.272314 0 2.852301 0 0 -0.271578 0 3.122609 0 0 -0.28057 0 3.138088 0 0 -0.219836 -0.265647 0 3.112527 0 +N N71 1 0.86656193 0.10929335 0.37608318 1 0 -0.272349 0 2.852535 0 0 -0.271541 0 3.122845 0 0 -0.280533 0 3.138322 0 0 -0.219803 -0.265611 0 3.112754 0 +N N72 1 0.26686979 0.96483162 0.44222010 1 0 -0.413268 0 3.25157 0 0 -0.337527 0 3.557675 0 0 -0.359578 0 3.568163 0 0 -0.340715 -0.322015 0 3.549053 0 +N N73 1 0.73312653 0.03517125 0.55777711 1 0 -0.413288 0 3.251552 0 0 -0.33753 0 3.557611 0 0 -0.359584 0 3.568102 0 0 -0.34075 -0.322021 0 3.548991 0 +N N74 1 0.78244781 0.45382117 0.89252875 1 0 0.501325 0 3.930017 0 0 0.522484 0 4.241789 0 0 0.544111 0 4.24952 0 0 0.054999 0.507988 0 4.236791 0 +N N75 1 0.21754677 0.54618607 0.10747466 1 0 0.501234 0 3.930083 0 0 0.522351 0 4.241881 0 0 0.543975 0 4.249614 0 0 0.055006 0.507854 0 4.236879 0 +O O76 1 0.42609284 0.18061867 0.35039959 1 0 -0.637322 0 2.015823 0 0 -0.580575 0 2.246191 0 0 -0.605919 0 2.236173 0 0 -0.31381 -0.562297 0 2.252057 0 +O O77 1 0.57392664 0.81935829 0.64960633 1 0 -0.637209 0 2.015734 0 0 -0.580503 0 2.246133 0 0 -0.60584 0 2.236104 0 0 -0.313826 -0.562227 0 2.252 0 +O O78 1 0.53816674 0.09019262 0.18397823 1 0 -0.631376 0 2.042152 0 0 -0.557426 0 2.298193 0 0 -0.586747 0 2.287248 0 0 -0.315307 -0.536067 0 2.305953 0 +O O79 1 0.46183290 0.90980692 0.81601492 1 0 -0.631433 0 2.042004 0 0 -0.557494 0 2.298078 0 0 -0.586807 0 2.287129 0 0 -0.31534 -0.536135 0 2.305842 0 +O O80 1 0.50913943 0.79565706 0.18436106 1 0 -0.640785 0 2.027389 0 0 -0.572166 0 2.286602 0 0 -0.601743 0 2.275651 0 0 -0.3234 -0.550424 0 2.294125 0 +O O81 1 0.49085751 0.20434014 0.81564960 1 0 -0.640657 0 2.027392 0 0 -0.572128 0 2.286706 0 0 -0.6017 0 2.275751 0 0 -0.323351 -0.550394 0 2.294248 0 +O O82 1 0.45273422 0.63945584 0.37054145 1 0 -0.622905 0 1.929502 0 0 -0.576396 0 2.145515 0 0 -0.59922 0 2.134901 0 0 -0.32546 -0.559767 0 2.151881 0 +O O83 1 0.54727382 0.36053011 0.62946903 1 0 -0.622929 0 1.929272 0 0 -0.576419 0 2.14527 0 0 -0.599243 0 2.134655 0 0 -0.325451 -0.559785 0 2.151631 0 +O O84 1 0.83472043 0.55260527 0.85245944 1 0 -0.357842 0 1.750891 0 0 -0.348041 0 1.96604 0 0 -0.359104 0 1.961363 0 0 -0.130551 -0.340504 0 1.968937 0 +O O85 1 0.16527891 0.44739752 0.14753911 1 0 -0.357704 0 1.750865 0 0 -0.347923 0 1.96605 0 0 -0.358986 0 1.96137 0 0 -0.130508 -0.340388 0 1.968947 0 +O O86 1 0.79644973 0.36653499 0.83184972 1 0 -0.37406 0 1.782404 0 0 -0.35117 0 2.001257 0 0 -0.364344 0 1.997117 0 0 -0.127623 -0.342305 0 2.004143 0 +O O87 1 0.20354263 0.63346673 0.16815848 1 0 -0.374107 0 1.782582 0 0 -0.351176 0 2.001408 0 0 -0.364353 0 1.99727 0 0 -0.127653 -0.342312 0 2.00429 0 +O O88 1 0.58926797 0.79689170 0.41643538 1 0 -0.83344 0 1.87912 0 0 -0.778289 0 2.069179 0 0 -0.799122 0 2.037286 0 0 -0.587833 -0.763719 0 2.091923 0 +O O89 1 0.41073304 0.20311218 0.58356257 1 0 -0.833481 0 1.879163 0 0 -0.778353 0 2.069171 0 0 -0.799185 0 2.03728 0 0 -0.587844 -0.763773 0 2.091934 0 diff --git a/qmof_database/relaxed_structures/qmof-9ff30cc.cif b/qmof_database/relaxed_structures/qmof-9ff30cc.cif new file mode 100644 index 0000000000000000000000000000000000000000..18f7a4ae49bcf5762a721f736b5ab42d92008f42 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-9ff30cc.cif @@ -0,0 +1,167 @@ +# generated using pymatgen +data_AgH8C12N4ClO4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.15274332 +_cell_length_b 14.16803831 +_cell_length_c 14.74899652 +_cell_angle_alpha 89.99970478 +_cell_angle_beta 90.00010253 +_cell_angle_gamma 104.60473691 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AgH8C12N4ClO4 +_chemical_formula_sum 'Ag4 H32 C48 N16 Cl4 O16' +_cell_volume 1446.37310790 +_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 0.15001082 0.00004028 0.37136702 1 0 0.592744 0 1.41074 0 0 0.470374 0 1.843717 0 0 0.488661 0 1.802626 0 0 0.488553 0.459828 0 1.871615 0 +Ag Ag1 1 0.34998635 0.99995970 0.87136543 1 0 0.592815 0 1.410652 0 0 0.470445 0 1.843659 0 0 0.48873 0 1.802568 0 0 0.488559 0.459891 0 1.871554 0 +Ag Ag2 1 0.84999037 0.99996072 0.62863320 1 0 0.592796 0 1.410644 0 0 0.470417 0 1.843633 0 0 0.488707 0 1.80254 0 0 0.488555 0.459866 0 1.87153 0 +Ag Ag3 1 0.65001272 0.00003984 0.12863480 1 0 0.592802 0 1.410629 0 0 0.470413 0 1.843654 0 0 0.4887 0 1.802562 0 0 0.488552 0.459864 0 1.87155 0 +H H4 1 0.38352234 0.16770771 0.49070500 1 0 0.096793 0 0.949875 0 0 0.104748 0 1.013918 0 0 0.107022 0 1.011955 0 0 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-0.562109 0 2.261171 0 0 -0.31777 -0.537294 0 2.293661 0 +O O105 1 0.27850068 0.00012121 0.04496928 1 0 -0.569362 0 1.978809 0 0 -0.547608 0 2.280687 0 0 -0.562192 0 2.261108 0 0 -0.317822 -0.537373 0 2.293611 0 +O O106 1 0.77849983 0.00012125 0.45502858 1 0 -0.569282 0 1.978834 0 0 -0.547502 0 2.280658 0 0 -0.56208 0 2.261077 0 0 -0.317759 -0.537273 0 2.29359 0 +O O107 1 0.72149839 0.99987834 0.95503027 1 0 -0.569357 0 1.978785 0 0 -0.547599 0 2.280658 0 0 -0.562181 0 2.261077 0 0 -0.317809 -0.537357 0 2.293548 0 +O O108 1 0.22085706 0.00000127 0.70662241 1 0 -0.580207 0 1.953547 0 0 -0.552498 0 2.248935 0 0 -0.567846 0 2.22982 0 0 -0.320825 -0.541672 0 2.261534 0 +O O109 1 0.27915354 0.99999885 0.20661984 1 0 -0.580238 0 1.953552 0 0 -0.552538 0 2.248943 0 0 -0.567878 0 2.22982 0 0 -0.320817 -0.541718 0 2.261551 0 +O O110 1 0.77914547 0.99999682 0.29337850 1 0 -0.580176 0 1.953651 0 0 -0.55247 0 2.249033 0 0 -0.567819 0 2.229919 0 0 -0.320817 -0.541646 0 2.26164 0 +O O111 1 0.72085604 0.00000215 0.79337971 1 0 -0.580282 0 1.953672 0 0 -0.55259 0 2.249058 0 0 -0.56793 0 2.22994 0 0 -0.320835 -0.541768 0 2.261661 0 +O O112 1 0.50125419 0.08757587 0.62554968 1 0 -0.54299 0 1.867347 0 0 -0.517942 0 2.117006 0 0 -0.533661 0 2.104287 0 0 -0.310923 -0.506642 0 2.125075 0 +O O113 1 0.99875164 0.91242179 0.12555180 1 0 -0.543035 0 1.867323 0 0 -0.517975 0 2.11697 0 0 -0.533697 0 2.104252 0 0 -0.310923 -0.506675 0 2.125044 0 +O O114 1 0.58594518 0.08751327 0.37432245 1 0 -0.543616 0 1.867076 0 0 -0.518308 0 2.116445 0 0 -0.534163 0 2.103949 0 0 -0.311155 -0.50699 0 2.124527 0 +O O115 1 0.91405362 0.91248528 0.87432677 1 0 -0.543669 0 1.867046 0 0 -0.518362 0 2.116413 0 0 -0.534212 0 2.103913 0 0 -0.311212 -0.50705 0 2.124496 0 +O O116 1 0.49874251 0.91242732 0.37445055 1 0 -0.542975 0 1.867379 0 0 -0.517956 0 2.117058 0 0 -0.53368 0 2.104354 0 0 -0.310924 -0.506651 0 2.125125 0 +O O117 1 0.00125953 0.08757119 0.87445317 1 0 -0.543049 0 1.867331 0 0 -0.518035 0 2.117015 0 0 -0.53376 0 2.104299 0 0 -0.310958 -0.506736 0 2.125086 0 +O O118 1 0.41406373 0.91248919 0.62567710 1 0 -0.543632 0 1.867039 0 0 -0.518316 0 2.116403 0 0 -0.534167 0 2.103903 0 0 -0.311172 -0.507 0 2.124485 0 +O O119 1 0.08593973 0.08750843 0.12567549 1 0 -0.543579 0 1.866857 0 0 -0.518299 0 2.116263 0 0 -0.534154 0 2.103758 0 0 -0.311162 -0.506983 0 2.124348 0 diff --git a/qmof_database/relaxed_structures/qmof-a1b4d06.cif b/qmof_database/relaxed_structures/qmof-a1b4d06.cif new file mode 100644 index 0000000000000000000000000000000000000000..fe5cb2c5409d5589a880fd1113190a1921bd25d5 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-a1b4d06.cif @@ -0,0 +1,164 @@ +# generated using pymatgen +data_GdH7C11N3O7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.18525199 +_cell_length_b 11.57651874 +_cell_length_c 14.92131052 +_cell_angle_alpha 90.00005544 +_cell_angle_beta 89.99987234 +_cell_angle_gamma 91.82182825 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural GdH7C11N3O7 +_chemical_formula_sum 'Gd4 H28 C44 N12 O28' +_cell_volume 1413.17979424 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_charge + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Gd Gd0 1 0.22284716 0.07403734 0.86886459 1 0 2.166732 0 1.838217 0 2.22054 0 2.073535 0 2.211254 0 0 2.127962 0 2.152637 0 0 1.467231 2.031653 0 2.257481 0 +Gd Gd1 1 0.77715641 0.42596147 0.36886608 1 0 2.16673 0 1.838173 0 2.220582 0 2.073502 0 2.211251 0 0 2.127918 0 2.152653 0 0 1.467234 2.031679 0 2.257374 0 +Gd Gd2 1 0.77715366 0.92596298 0.13113313 1 0 2.166762 0 1.838126 0 2.22059 0 2.073519 0 2.211244 0 0 2.127936 0 2.152645 0 0 1.467201 2.031688 0 2.25738 0 +Gd Gd3 1 0.22284676 0.57403627 0.63113298 1 0 2.166793 0 1.838057 0 2.220545 0 2.07356 0 2.211148 0 0 2.127981 0 2.152544 0 0 1.467207 2.031672 0 2.25739 0 +H H4 1 0.83540117 0.64803661 0.94367623 1 0 0.333471 0 0.828509 0 0.522371 0 0.323514 0 0.872291 0 0 0.331546 0 0.866132 0 0 0.349288 0.317704 0 0.876953 0 +H H5 1 0.16460053 0.85196560 0.44367774 1 0 0.333559 0 0.828466 0 0.522376 0 0.323633 0 0.872207 0 0 0.331663 0 0.866049 0 0 0.349326 0.317823 0 0.876869 0 +H H6 1 0.16459948 0.35195852 0.05632350 1 0 0.33342 0 0.828617 0 0.522378 0 0.323458 0 0.872401 0 0 0.331489 0 0.866244 0 0 0.34925 0.317647 0 0.877062 0 +H H7 1 0.83539811 0.14804249 0.55632333 1 0 0.333488 0 0.828486 0 0.52233 0 0.323553 0 0.872241 0 0 0.331587 0 0.866079 0 0 0.349266 0.317741 0 0.876906 0 +H H8 1 0.46475699 0.03813958 0.72652506 1 0 0.432122 0 0.83253 0 0.614488 0 0.409572 0 0.892108 0 0 0.418801 0 0.878583 0 0 0.314545 0.402954 0 0.901837 0 +H H9 1 0.53524599 0.46186079 0.22652821 1 0 0.432131 0 0.832468 0 0.614486 0 0.409578 0 0.892086 0 0 0.418806 0 0.878563 0 0 0.314537 0.40296 0 0.901816 0 +H H10 1 0.53524493 0.96185729 0.27347266 1 0 0.432182 0 0.832437 0 0.614461 0 0.409626 0 0.892029 0 0 0.418856 0 0.878502 0 0 0.314561 0.403008 0 0.901759 0 +H H11 1 0.46475495 0.53814299 0.77347219 1 0 0.432157 0 0.832503 0 0.61445 0 0.409608 0 0.892052 0 0 0.418837 0 0.878529 0 0 0.31455 0.402991 0 0.901781 0 +H H12 1 0.53189048 0.16084519 0.77291107 1 0 0.394914 0 0.928593 0 0.641453 0 0.349625 0 1.015542 0 0 0.361582 0 0.998835 0 0 0.283649 0.341254 0 1.027184 0 +H H13 1 0.46811106 0.33915437 0.27291354 1 0 0.394927 0 0.928571 0 0.641446 0 0.349633 0 1.01553 0 0 0.361591 0 0.998821 0 0 0.283659 0.341262 0 1.027171 0 +H H14 1 0.46810900 0.83915167 0.22708665 1 0 0.394898 0 0.928623 0 0.641447 0 0.349591 0 1.015599 0 0 0.361548 0 0.998891 0 0 0.283642 0.341221 0 1.027239 0 +H H15 1 0.53188985 0.66084855 0.72708619 1 0 0.394907 0 0.928605 0 0.641437 0 0.349601 0 1.015581 0 0 0.361558 0 0.998874 0 0 0.283645 0.34123 0 1.027223 0 +H H16 1 0.91399657 0.40170557 0.93911818 1 0 0.109384 0 0.941879 0 0.078039 0 0.119038 0 1.001004 0 0 0.122604 0 0.999793 0 0 0.109541 0.116468 0 1.002039 0 +H H17 1 0.08600556 0.09829505 0.43911892 1 0 0.109379 0 0.941838 0 0.078053 0 0.119023 0 1.000995 0 0 0.12258 0 0.999782 0 0 0.109522 0.116453 0 1.002029 0 +H H18 1 0.08600419 0.59829302 0.06087954 1 0 0.109381 0 0.941898 0 0.078262 0 0.119046 0 1.001021 0 0 0.122603 0 0.999807 0 0 0.109541 0.116478 0 1.002052 0 +H H19 1 0.91399532 0.90170700 0.56088014 1 0 0.109381 0 0.941843 0 0.078001 0 0.119039 0 1.000979 0 0 0.122602 0 0.999768 0 0 0.109526 0.11647 0 1.002013 0 +H H20 1 0.74623712 0.22058075 0.91683263 1 0 0.098426 0 0.933414 0 0.128395 0 0.105885 0 0.99615 0 0 0.109136 0 0.992957 0 0 0.124727 0.103428 0 0.998634 0 +H H21 1 0.25376390 0.27942071 0.41683264 1 0 0.098423 0 0.933434 0 0.128361 0 0.105885 0 0.996173 0 0 0.109136 0 0.992979 0 0 0.124728 0.103429 0 0.998656 0 +H H22 1 0.25376966 0.77941529 0.08316642 1 0 0.098392 0 0.933413 0 0.128431 0 0.10586 0 0.99615 0 0 0.109111 0 0.992955 0 0 0.124704 0.103403 0 0.998634 0 +H H23 1 0.74623092 0.72058304 0.58316642 1 0 0.098378 0 0.933424 0 0.128414 0 0.10585 0 0.99615 0 0 0.109103 0 0.992949 0 0 0.124699 0.103392 0 0.998638 0 +H H24 1 0.58633498 0.32839215 0.66777757 1 0 0.092252 0 0.913934 0 0.102322 0 0.103193 0 0.969984 0 0 0.10573 0 0.968362 0 0 0.125691 0.101294 0 0.971287 0 +H H25 1 0.41366583 0.17160900 0.16777797 1 0 0.092254 0 0.913917 0 0.10231 0 0.103194 0 0.969969 0 0 0.105731 0 0.968348 0 0 0.1257 0.101295 0 0.971274 0 +H H26 1 0.41365484 0.67160811 0.33222417 1 0 0.092271 0 0.91394 0 0.102488 0 0.10318 0 0.970023 0 0 0.105715 0 0.968405 0 0 0.125723 0.101282 0 0.971325 0 +H H27 1 0.58634236 0.82839222 0.83222444 1 0 0.092272 0 0.913936 0 0.102471 0 0.103171 0 0.970029 0 0 0.105706 0 0.968407 0 0 0.125701 0.101271 0 0.971333 0 +H H28 1 0.74932946 0.51519840 0.67924570 1 0 0.126488 0 0.936428 0 0.109618 0 0.13715 0 0.991817 0 0 0.140214 0 0.990951 0 0 0.122341 0.134902 0 0.992671 0 +H H29 1 0.25067088 0.98480436 0.17924453 1 0 0.126487 0 0.936538 0 0.109497 0 0.137162 0 0.991907 0 0 0.140224 0 0.991041 0 0 0.122361 0.134914 0 0.99276 0 +H H30 1 0.25065791 0.48480185 0.32075537 1 0 0.126496 0 0.936469 0 0.10965 0 0.137137 0 0.991894 0 0 0.140196 0 0.991024 0 0 0.122323 0.134888 0 0.992747 0 +H H31 1 0.74933980 0.01519861 0.82075520 1 0 0.126467 0 0.936458 0 0.109659 0 0.137153 0 0.991832 0 0 0.140211 0 0.990963 0 0 0.122336 0.134904 0 0.992686 0 +C C32 1 0.96217888 0.85957379 0.93374547 1 0 0.706122 0 3.914833 0 1.711672 0 0.656736 0 4.218424 0 0 0.692521 0 4.206295 0 0 0.238407 0.632417 0 4.22581 0 +C C33 1 0.03782154 0.64042582 0.43375032 1 0 0.706151 0 3.915005 0 1.711239 0 0.656674 0 4.218751 0 0 0.692457 0 4.206622 0 0 0.23831 0.632353 0 4.226139 0 +C C34 1 0.03783028 0.14042053 0.06625359 1 0 0.705958 0 3.915069 0 1.711386 0 0.65666 0 4.218553 0 0 0.692443 0 4.206428 0 0 0.238375 0.632341 0 4.225937 0 +C C35 1 0.96217081 0.35957705 0.56625745 1 0 0.705895 0 3.914961 0 1.711708 0 0.656527 0 4.218527 0 0 0.692303 0 4.206415 0 0 0.238301 0.632207 0 4.22591 0 +C C36 1 0.99528079 0.76092988 0.87362669 1 0 0.025444 0 3.6454 0 0.384793 0 0.013161 0 3.901398 0 0 0.011898 0 3.918986 0 0 0.099724 0.013813 0 3.889827 0 +C C37 1 0.00471880 0.73907397 0.37363032 1 0 0.025405 0 3.645132 0 0.38499 0 0.013145 0 3.901149 0 0 0.011881 0 3.918739 0 0 0.099718 0.013799 0 3.88958 0 +C C38 1 0.00472602 0.23906702 0.12637639 1 0 0.025531 0 3.645399 0 0.385272 0 0.013148 0 3.901441 0 0 0.011887 0 3.919031 0 0 0.099707 0.013799 0 3.88987 0 +C C39 1 0.99527248 0.26093321 0.62637879 1 0 0.025358 0 3.645573 0 0.385212 0 0.013124 0 3.901517 0 0 0.011866 0 3.91911 0 0 0.099676 0.013775 0 3.889947 0 +C C40 1 0.07251226 0.74543034 0.79153795 1 0 0.020515 0 3.714434 0 0.477927 0 0.015753 0 3.974006 0 0 0.014002 0 3.994141 0 0 0.097036 0.016799 0 3.9605 0 +C C41 1 0.92748635 0.75457081 0.29154046 1 0 0.020474 0 3.714314 0 0.477864 0 0.015737 0 3.973813 0 0 0.013984 0 3.993949 0 0 0.097013 0.01678 0 3.960312 0 +C C42 1 0.92749082 0.25456481 0.20846513 1 0 0.020338 0 3.714749 0 0.477468 0 0.015634 0 3.974229 0 0 0.013878 0 3.99437 0 0 0.096946 0.01668 0 3.960722 0 +C C43 1 0.07250728 0.24543379 0.70846463 1 0 0.020568 0 3.714499 0 0.477466 0 0.015737 0 3.974106 0 0 0.013978 0 3.994251 0 0 0.096984 0.016783 0 3.960597 0 +C C44 1 0.18727159 0.82023438 0.73720555 1 0 0.694725 0 3.907029 0 1.676714 0 0.646264 0 4.210954 0 0 0.681425 0 4.199835 0 0 0.225924 0.622379 0 4.217695 0 +C C45 1 0.81273216 0.67976761 0.23720613 1 0 0.694581 0 3.907375 0 1.676521 0 0.646174 0 4.211187 0 0 0.681335 0 4.200068 0 0 0.22587 0.622292 0 4.217929 0 +C C46 1 0.81273406 0.17976424 0.26279820 1 0 0.694705 0 3.907405 0 1.676605 0 0.646311 0 4.211184 0 0 0.681473 0 4.200066 0 0 0.225985 0.622428 0 4.217926 0 +C C47 1 0.18726630 0.32023530 0.76279695 1 0 0.694703 0 3.907329 0 1.676637 0 0.646284 0 4.211193 0 0 0.681447 0 4.200073 0 0 0.225938 0.6224 0 4.217932 0 +C C48 1 0.93281083 0.58536754 0.81956841 1 0 0.369893 0 3.711422 0 1.051461 0 0.334864 0 3.991334 0 0 0.349935 0 4.002844 0 0 0.238367 0.324973 0 3.983043 0 +C C49 1 0.06719258 0.91463453 0.31956942 1 0 0.369967 0 3.711379 0 1.051636 0 0.334916 0 3.991331 0 0 0.349985 0 4.002843 0 0 0.238332 0.325029 0 3.983037 0 +C C50 1 0.06718870 0.41463104 0.18043132 1 0 0.369812 0 3.711791 0 1.052044 0 0.334839 0 3.991528 0 0 0.34991 0 4.003042 0 0 0.238346 0.324943 0 3.983249 0 +C C51 1 0.93280835 0.08536925 0.68043098 1 0 0.369971 0 3.711721 0 1.051958 0 0.334975 0 3.991484 0 0 0.350048 0 4.002994 0 0 0.238376 0.325081 0 3.983199 0 +C C52 1 0.84371176 0.47404228 0.81059468 1 0 0.035135 0 3.781214 0 -0.005754 0 0.049053 0 4.019895 0 0 0.050489 0 4.040977 0 0 0.016621 0.048139 0 4.005613 0 +C C53 1 0.15629089 0.02595820 0.31059462 1 0 0.035165 0 3.781312 0 -0.005647 0 0.049091 0 4.019989 0 0 0.050527 0 4.04107 0 0 0.016683 0.048176 0 4.005705 0 +C C54 1 0.15628528 0.52595457 0.18940505 1 0 0.035087 0 3.78145 0 -0.006026 0 0.04912 0 4.01991 0 0 0.050557 0 4.040988 0 0 0.016653 0.048207 0 4.005629 0 +C C55 1 0.84371125 0.97404473 0.68940511 1 0 0.035057 0 3.781471 0 -0.005966 0 0.049124 0 4.019894 0 0 0.050561 0 4.040974 0 0 0.016696 0.048211 0 4.005613 0 +C C56 1 0.84202138 0.38990736 0.87818322 1 0 -0.140884 0 3.693949 0 0.019114 0 -0.161238 0 3.942574 0 0 -0.167405 0 3.962625 0 0 -0.07545 -0.157234 0 3.929089 0 +C C57 1 0.15798221 0.11009319 0.37818321 1 0 -0.140884 0 3.69392 0 0.0189 0 -0.161225 0 3.942554 0 0 -0.167379 0 3.962594 0 0 -0.075423 -0.15722 0 3.929067 0 +C C58 1 0.15797938 0.61009123 0.12181584 1 0 -0.140899 0 3.693916 0 0.01898 0 -0.161325 0 3.94256 0 0 -0.167479 0 3.962599 0 0 -0.075498 -0.15732 0 3.929073 0 +C C59 1 0.84201867 0.88990886 0.62181584 1 0 -0.140878 0 3.69391 0 0.019314 0 -0.161302 0 3.942524 0 0 -0.167467 0 3.962573 0 0 -0.075476 -0.157296 0 3.929036 0 +C C60 1 0.75049988 0.28756742 0.86540755 1 0 0.147008 0 3.668869 0 0.520001 0 0.113583 0 3.92861 0 0 0.120378 0 3.94386 0 0 0.062274 0.109132 0 3.918375 0 +C C61 1 0.24950013 0.21243396 0.36540751 1 0 0.147031 0 3.668823 0 0.520007 0 0.113586 0 3.928556 0 0 0.120384 0 3.943804 0 0 0.062266 0.109135 0 3.91832 0 +C C62 1 0.24950085 0.71243031 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1.945494 0 -1.268492 0 -0.864401 0 2.148949 0 0 -0.885084 0 2.117619 0 0 -0.64792 -0.849288 0 2.170946 0 +O O106 1 0.56613286 0.89471837 0.23907618 1 0 -0.91052 0 1.945528 0 -1.26845 0 -0.864407 0 2.148957 0 0 -0.885091 0 2.117628 0 0 -0.647917 -0.849292 0 2.170957 0 +O O107 1 0.43386346 0.60528098 0.73907512 1 0 -0.910513 0 1.945552 0 -1.268418 0 -0.864407 0 2.148969 0 0 -0.885092 0 2.11764 0 0 -0.647913 -0.849285 0 2.170974 0 +O O108 1 0.45784847 0.13680505 0.95602304 1 0 -0.639201 0 2.044141 0 -1.210227 0 -0.603145 0 2.283793 0 0 -0.62546 0 2.273583 0 0 -0.368055 -0.587233 0 2.290526 0 +O O109 1 0.54215103 0.36319212 0.45602409 1 0 -0.639225 0 2.044016 0 -1.209634 0 -0.603167 0 2.283667 0 0 -0.625481 0 2.273457 0 0 -0.36807 -0.58726 0 2.2904 0 +O O110 1 0.54216367 0.86320484 0.04396597 1 0 -0.639085 0 2.044238 0 -1.210546 0 -0.60304 0 2.28394 0 0 -0.625358 0 2.273737 0 0 -0.368053 -0.587132 0 2.290673 0 +O O111 1 0.45783701 0.63679172 0.54396424 1 0 -0.639108 0 2.044275 0 -1.210538 0 -0.603064 0 2.283977 0 0 -0.625381 0 2.273775 0 0 -0.368077 -0.587148 0 2.290714 0 +O O112 1 0.66332388 0.08217045 0.04661416 1 0 -0.660326 0 2.033482 0 -1.213139 0 -0.626461 0 2.27787 0 0 -0.649696 0 2.268209 0 0 -0.374594 -0.609903 0 2.284169 0 +O O113 1 0.33666757 0.41782879 0.54661146 1 0 -0.660341 0 2.03345 0 -1.213194 0 -0.626485 0 2.277846 0 0 -0.649721 0 2.268185 0 0 -0.37463 -0.609923 0 2.284163 0 +O O114 1 0.33667980 0.91784199 0.95338020 1 0 -0.660185 0 2.033525 0 -1.213109 0 -0.626295 0 2.277879 0 0 -0.649533 0 2.26822 0 0 -0.374571 -0.609733 0 2.284191 0 +O O115 1 0.66331916 0.58215245 0.45338492 1 0 -0.66015 0 2.033571 0 -1.213327 0 -0.626277 0 2.277946 0 0 -0.649509 0 2.268284 0 0 -0.374547 -0.609729 0 2.284268 0 diff --git a/qmof_database/relaxed_structures/qmof-aaea06e.cif b/qmof_database/relaxed_structures/qmof-aaea06e.cif new file mode 100644 index 0000000000000000000000000000000000000000..d107c4611b49ca55e624da1f0a1c2d78ac7f543d --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-aaea06e.cif @@ -0,0 +1,101 @@ +# generated using pymatgen +data_KH15C7S2NO +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.23289364 +_cell_length_b 10.04330957 +_cell_length_c 11.74269115 +_cell_angle_alpha 64.51362114 +_cell_angle_beta 90.43117848 +_cell_angle_gamma 78.71919912 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural KH15C7S2NO +_chemical_formula_sum 'K2 H30 C14 S4 N2 O2' +_cell_volume 543.38636083 +_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 0.25010220 0.52793742 0.10798452 1 0 0.870274 0 0.521469 0 0 0.804354 0 0.724246 0 0 0.817677 0 0.706442 0 0 0.614624 0.794793 0 0.736463 0 +K K1 1 0.74987488 0.47207123 0.89202048 1 0 0.87028 0 0.521524 0 0 0.804358 0 0.724322 0 0 0.817679 0 0.706517 0 0 0.614686 0.794801 0 0.736542 0 +H H2 1 0.76779161 0.54295651 0.49023145 1 0 0.075372 0 0.975612 0 0 0.08846 0 1.04332 0 0 0.08934 0 1.043217 0 0 0.099837 0.088223 0 1.042935 0 +H H3 1 0.23213011 0.45703419 0.50975887 1 0 0.075379 0 0.975483 0 0 0.088325 0 1.043389 0 0 0.089207 0 1.043279 0 0 0.099758 0.088087 0 1.043002 0 +H H4 1 0.68675472 0.38642011 0.61772542 1 0 0.068298 0 0.983298 0 0 0.079809 0 1.056656 0 0 0.080555 0 1.056885 0 0 0.100595 0.079071 0 1.056974 0 +H H5 1 0.31318752 0.61356740 0.38226763 1 0 0.068261 0 0.983265 0 0 0.079777 0 1.056617 0 0 0.080522 0 1.05684 0 0 0.100591 0.079038 0 1.056926 0 +H H6 1 0.83687160 0.15253835 0.46297706 1 0 0.045601 0 0.948384 0 0 0.062791 0 1.002469 0 0 0.063331 0 1.002681 0 0 0.099711 0.06216 0 1.002823 0 +H H7 1 0.16310392 0.84745170 0.53701381 1 0 0.045628 0 0.948406 0 0 0.062738 0 1.002572 0 0 0.063279 0 1.002783 0 0 0.099663 0.062105 0 1.002926 0 +H H8 1 0.29792176 0.24464118 0.54128938 1 0 0.102055 0 0.986024 0 0 0.121025 0 1.051991 0 0 0.122454 0 1.052164 0 0 0.084833 0.119979 0 1.051919 0 +H H9 1 0.70207342 0.75533827 0.45873349 1 0 0.102047 0 0.985899 0 0 0.120978 0 1.051935 0 0 0.122409 0 1.052105 0 0 0.084817 0.119933 0 1.051861 0 +H H10 1 0.42756880 0.06424950 0.54972887 1 0 0.106993 0 0.953954 0 0 0.135722 0 1.004791 0 0 0.136389 0 1.005824 0 0 0.093011 0.135579 0 1.003363 0 +H H11 1 0.57241810 0.93573741 0.45027076 1 0 0.107058 0 0.95384 0 0 0.135748 0 1.004717 0 0 0.136408 0 1.005754 0 0 0.093078 0.135605 0 1.003283 0 +H H12 1 0.36081566 0.22499028 0.39952989 1 0 0.097187 0 0.976622 0 0 0.108896 0 1.057658 0 0 0.110579 0 1.057591 0 0 0.081146 0.107579 0 1.057792 0 +H H13 1 0.63913499 0.77499884 0.60048289 1 0 0.097177 0 0.976591 0 0 0.108861 0 1.057652 0 0 0.110546 0 1.057583 0 0 0.081108 0.107543 0 1.057793 0 +H H14 1 0.00273884 0.16653980 0.66540861 1 0 0.102994 0 0.980378 0 0 0.120785 0 1.048891 0 0 0.122352 0 1.04874 0 0 0.083597 0.118911 0 1.050108 0 +H H15 1 0.99726230 0.83347208 0.33457530 1 0 0.10299 0 0.980443 0 0 0.120779 0 1.048944 0 0 0.122346 0 1.048793 0 0 0.083561 0.1189 0 1.050165 0 +H H16 1 0.86986904 0.00850082 0.68659839 1 0 0.105544 0 0.966669 0 0 0.125879 0 1.032716 0 0 0.126858 0 1.033443 0 0 0.08651 0.124415 0 1.033181 0 +H H17 1 0.13015474 0.99148860 0.31339563 1 0 0.105567 0 0.966638 0 0 0.125885 0 1.032709 0 0 0.126865 0 1.033434 0 0 0.086523 0.124433 0 1.033156 0 +H H18 1 0.68036650 0.15889623 0.71244504 1 0 0.095194 0 0.975201 0 0 0.112757 0 1.045271 0 0 0.114307 0 1.045041 0 0 0.07982 0.111371 0 1.045864 0 +H H19 1 0.31964027 0.84109759 0.28754831 1 0 0.095324 0 0.975135 0 0 0.11288 0 1.0452 0 0 0.114433 0 1.044969 0 0 0.079851 0.111492 0 1.045788 0 +H H20 1 0.28553134 0.10309947 0.08242536 1 0 0.024824 0 0.944144 0 0 0.042457 0 1.008977 0 0 0.042011 0 1.009439 0 0 0.092628 0.04258 0 1.008907 0 +H H21 1 0.71453667 0.89692468 0.91757017 1 0 0.024723 0 0.944221 0 0 0.042415 0 1.009065 0 0 0.041969 0 1.009527 0 0 0.092547 0.042542 0 1.008984 0 +H H22 1 0.44673493 0.14283654 0.19416997 1 0 0.048796 0 0.921685 0 0 0.063303 0 0.987342 0 0 0.063426 0 0.987302 0 0 0.099915 0.063059 0 0.987666 0 +H H23 1 0.55328593 0.85719960 0.80581803 1 0 0.048805 0 0.92164 0 0 0.063341 0 0.987314 0 0 0.063464 0 0.987274 0 0 0.099976 0.063099 0 0.98764 0 +H H24 1 0.69385289 0.11881957 0.96416649 1 0 0.097174 0 0.962104 0 0 0.116914 0 1.028 0 0 0.118179 0 1.028327 0 0 0.088021 0.115745 0 1.028028 0 +H H25 1 0.30624235 0.88117790 0.03585437 1 0 0.097204 0 0.962316 0 0 0.116871 0 1.028197 0 0 0.118136 0 1.028524 0 0 0.087985 0.115703 0 1.02822 0 +H H26 1 0.75212011 0.97123369 0.12172557 1 0 0.114848 0 0.948483 0 0 0.14044 0 1.002263 0 0 0.14129 0 1.00327 0 0 0.091889 0.139512 0 1.002051 0 +H H27 1 0.24794660 0.02876610 0.87831002 1 0 0.114806 0 0.948574 0 0 0.140348 0 1.002398 0 0 0.141196 0 1.003403 0 0 0.09181 0.139424 0 1.002187 0 +H H28 1 0.85423944 0.14144229 0.08803919 1 0 0.099143 0 0.969885 0 0 0.121414 0 1.031126 0 0 0.122707 0 1.031207 0 0 0.088239 0.120346 0 1.031125 0 +H H29 1 0.14581089 0.85857763 0.91198116 1 0 0.099142 0 0.969747 0 0 0.12132 0 1.031079 0 0 0.122614 0 1.03116 0 0 0.088226 0.120253 0 1.031079 0 +H H30 1 0.30392883 0.33832319 0.92868356 1 0 0.283633 0 1.062124 0 0 0.258985 0 1.14529 0 0 0.268908 0 1.134889 0 0 0.234137 0.252279 0 1.151821 0 +H H31 1 0.69607730 0.66168655 0.07130538 1 0 0.283531 0 1.062363 0 0 0.25889 0 1.145481 0 0 0.268812 0 1.135042 0 0 0.234011 0.252184 0 1.152011 0 +C C32 1 0.64559056 0.45956625 0.51584091 1 0 -0.025029 0 3.628486 0 0 -0.084307 0 3.874795 0 0 -0.080966 0 3.88687 0 0 -0.069079 -0.086658 0 3.866574 0 +C C33 1 0.35435647 0.54042357 0.48415120 1 0 -0.024777 0 3.628125 0 0 -0.084027 0 3.87451 0 0 -0.080666 0 3.886574 0 0 -0.068933 -0.086366 0 3.866265 0 +C C34 1 0.71115653 0.20498629 0.51378341 1 0 0.211626 0 3.588872 0 0 0.202186 0 3.821722 0 0 0.207007 0 3.837701 0 0 0.005266 0.198911 0 3.810453 0 +C C35 1 0.28882878 0.79500394 0.48621155 1 0 0.211722 0 3.588777 0 0 0.202357 0 3.821517 0 0 0.207178 0 3.837498 0 0 0.005356 0.199064 0 3.810295 0 +C C36 1 0.43289806 0.18432153 0.49943281 1 0 -0.338469 0 3.651921 0 0 -0.418512 0 3.889066 0 0 -0.421873 0 3.899048 0 0 -0.246615 -0.415691 0 3.881203 0 +C C37 1 0.56709477 0.81566679 0.50057729 1 0 -0.338398 0 3.651594 0 0 -0.418402 0 3.888817 0 0 -0.421759 0 3.898788 0 0 -0.246621 -0.41558 0 3.880965 0 +C C38 1 0.82256408 0.13171059 0.65284203 1 0 -0.351497 0 3.680963 0 0 -0.432785 0 3.921976 0 0 -0.435795 0 3.931486 0 0 -0.248975 -0.429449 0 3.915824 0 +C C39 1 0.17744473 0.86828201 0.34714667 1 0 -0.351687 0 3.68084 0 0 -0.432916 0 3.92179 0 0 -0.43593 0 3.931298 0 0 -0.248951 -0.429581 0 3.915628 0 +C C40 1 0.77408292 0.43191416 0.32548381 1 0 0.258673 0 3.812433 0 0 0.235269 0 4.112763 0 0 0.259094 0 4.121733 0 0 0.112121 0.219284 0 4.105618 0 +C C41 1 0.22587231 0.56808497 0.67451230 1 0 0.258853 0 3.812639 0 0 0.235485 0 4.112883 0 0 0.259316 0 4.12185 0 0 0.112235 0.219498 0 4.10574 0 +C C42 1 0.43563373 0.16006133 0.09513756 1 0 0.201641 0 3.655039 0 0 0.15122 0 3.92719 0 0 0.159192 0 3.933674 0 0 -0.084019 0.1455 0 3.922766 0 +C C43 1 0.56440626 0.83997050 0.90485445 1 0 0.201843 0 3.654812 0 0 0.151222 0 3.927177 0 0 0.159194 0 3.933658 0 0 -0.083857 0.145507 0 3.922758 0 +C C44 1 0.69916404 0.09465550 0.06498315 1 0 -0.342999 0 3.701133 0 0 -0.417176 0 3.939395 0 0 -0.420666 0 3.949615 0 0 -0.252934 -0.414122 0 3.93235 0 +C C45 1 0.30089536 0.90535079 0.93503808 1 0 -0.343041 0 3.701221 0 0 -0.416964 0 3.939602 0 0 -0.420456 0 3.949826 0 0 -0.25286 -0.413916 0 3.93256 0 +S S46 1 0.77838692 0.62306942 0.25520781 1 0 -0.540341 0 1.993295 0 0 -0.508649 0 2.307093 0 0 -0.523557 0 2.300257 0 0 -0.235252 -0.498072 0 2.312102 0 +S S47 1 0.22152988 0.37693053 0.74479008 1 0 -0.540378 0 1.993312 0 0 -0.508668 0 2.307074 0 0 -0.523579 0 2.300244 0 0 -0.235255 -0.498084 0 2.312083 0 +S S48 1 0.83517507 0.32675253 0.24166513 1 0 -0.577001 0 1.92672 0 0 -0.552662 0 2.242535 0 0 -0.566883 0 2.235685 0 0 -0.28552 -0.542299 0 2.247881 0 +S S49 1 0.16481812 0.67324561 0.75832159 1 0 -0.57703 0 1.92697 0 0 -0.552681 0 2.24275 0 0 -0.5669 0 2.235904 0 0 -0.28553 -0.542306 0 2.248086 0 +N N50 1 0.71999998 0.36756496 0.44802868 1 0 -0.158644 0 3.324744 0 0 -0.062643 0 3.540655 0 0 -0.081981 0 3.564163 0 0 -0.258725 -0.049842 0 3.524578 0 +N N51 1 0.27994952 0.63242830 0.55196293 1 0 -0.159085 0 3.324988 0 0 -0.063056 0 3.540828 0 0 -0.082411 0 3.564342 0 0 -0.258942 -0.050244 0 3.524748 0 +O O52 1 0.35227627 0.32057675 0.01845172 1 0 -0.675937 0 2.21501 0 0 -0.615937 0 2.457607 0 0 -0.633946 0 2.447158 0 0 -0.55485 -0.603183 0 2.463898 0 +O O53 1 0.64778508 0.67944251 0.98153127 1 0 -0.675895 0 2.214785 0 0 -0.615862 0 2.457503 0 0 -0.633861 0 2.446995 0 0 -0.554764 -0.603113 0 2.463792 0 diff --git a/qmof_database/relaxed_structures/qmof-ade9957.cif b/qmof_database/relaxed_structures/qmof-ade9957.cif new file mode 100644 index 0000000000000000000000000000000000000000..93ee853d5592fd24f01bd345027a02f87536bd61 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-ade9957.cif @@ -0,0 +1,113 @@ +# generated using pymatgen +data_Cd2H10C8O13 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.45023456 +_cell_length_b 9.03365281 +_cell_length_c 11.31145773 +_cell_angle_alpha 90.00024124 +_cell_angle_beta 89.99988416 +_cell_angle_gamma 95.72044600 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cd2H10C8O13 +_chemical_formula_sum 'Cd4 H20 C16 O26' +_cell_volume 757.50195186 +_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 0.72045999 0.75190114 0.33299597 1 0 1.253403 0 1.566263 0 0 1.069268 0 2.010002 0 0 1.128843 0 1.948882 0 0 0.787771 1.026589 0 2.052097 0 +Cd Cd1 1 0.27954089 0.24809216 0.83299458 1 0 1.253433 0 1.566224 0 0 1.069313 0 2.009955 0 0 1.128889 0 1.948836 0 0 0.787792 1.026636 0 2.052045 0 +Cd Cd2 1 0.82748384 0.73948502 0.83093524 1 0 1.232456 0 1.560237 0 0 1.058213 0 1.996165 0 0 1.11733 0 1.9357 0 0 0.779076 1.016551 0 2.037761 0 +Cd Cd3 1 0.17251593 0.26051834 0.33094089 1 0 1.232471 0 1.560262 0 0 1.058247 0 1.996185 0 0 1.117363 0 1.935716 0 0 0.779076 1.016584 0 2.037775 0 +H H4 1 0.01155112 0.52715107 0.74057743 1 0 0.388338 0 0.900779 0 0 0.362452 0 0.970932 0 0 0.374298 0 0.958232 0 0 0.2972 0.354045 0 0.979924 0 +H H5 1 0.98844955 0.47284737 0.24058018 1 0 0.388358 0 0.900705 0 0 0.362471 0 0.970871 0 0 0.374322 0 0.958161 0 0 0.297211 0.35406 0 0.979859 0 +H H6 1 0.75726416 0.70467889 0.55996396 1 0 0.376922 0 0.871073 0 0 0.351352 0 0.945921 0 0 0.360527 0 0.935595 0 0 0.307379 0.344959 0 0.953082 0 +H H7 1 0.24273316 0.29531987 0.05996434 1 0 0.376931 0 0.871047 0 0 0.351387 0 0.945869 0 0 0.360567 0 0.935535 0 0 0.30738 0.344991 0 0.953032 0 +H H8 1 0.84343632 0.35152910 0.65648136 1 0 0.092854 0 0.945292 0 0 0.094266 0 1.016242 0 0 0.097241 0 1.013768 0 0 0.118514 0.092256 0 1.018264 0 +H H9 1 0.15656242 0.64847233 0.15648219 1 0 0.092927 0 0.94523 0 0 0.094331 0 1.016184 0 0 0.097309 0 1.013705 0 0 0.118528 0.092318 0 1.01821 0 +H H10 1 0.60349006 0.40933857 0.51073116 1 0 0.113085 0 0.903654 0 0 0.120021 0 0.96306 0 0 0.122768 0 0.961309 0 0 0.127471 0.118167 0 0.964294 0 +H H11 1 0.39650088 0.59066123 0.01072796 1 0 0.113114 0 0.90368 0 0 0.120055 0 0.963077 0 0 0.122803 0 0.961326 0 0 0.127482 0.118196 0 0.96431 0 +H H12 1 0.56623513 0.94956325 0.77120694 1 0 0.390763 0 0.871344 0 0 0.364968 0 0.94443 0 0 0.376464 0 0.931265 0 0 0.303455 0.356823 0 0.95377 0 +H H13 1 0.43376079 0.05043992 0.27120625 1 0 0.390731 0 0.871444 0 0 0.364924 0 0.944538 0 0 0.376419 0 0.931373 0 0 0.303452 0.356774 0 0.953882 0 +H H14 1 0.00821782 0.93717150 0.48983150 1 0 0.401509 0 0.83958 0 0 0.379824 0 0.902279 0 0 0.389893 0 0.891236 0 0 0.313709 0.372388 0 0.910449 0 +H H15 1 0.99177874 0.06281485 0.98982684 1 0 0.401543 0 0.839556 0 0 0.379871 0 0.90223 0 0 0.389943 0 0.891183 0 0 0.313724 0.372429 0 0.910412 0 +H H16 1 0.69994525 0.13634047 0.68724280 1 0 0.092756 0 0.941208 0 0 0.09562 0 1.01043 0 0 0.098375 0 1.008313 0 0 0.12044 0.093601 0 1.012283 0 +H H17 1 0.30005189 0.86366002 0.18724420 1 0 0.092705 0 0.941156 0 0 0.09561 0 1.010424 0 0 0.098366 0 1.008307 0 0 0.120391 0.093587 0 1.012288 0 +H H18 1 0.87115999 0.12728003 0.50847439 1 0 0.093937 0 0.966856 0 0 0.098062 0 1.035393 0 0 0.100472 0 1.034178 0 0 0.124568 0.096489 0 1.036093 0 +H H19 1 0.12884899 0.87271486 0.00847249 1 0 0.093907 0 0.966837 0 0 0.09808 0 1.035333 0 0 0.100489 0 1.034126 0 0 0.124583 0.096502 0 1.036036 0 +H H20 1 0.67170339 0.88798280 0.99919595 1 0 0.420713 0 0.896943 0 0 0.386885 0 0.964783 0 0 0.398904 0 0.947717 0 0 0.285056 0.378424 0 0.976779 0 +H H21 1 0.32830662 0.11202112 0.49919649 1 0 0.420798 0 0.896859 0 0 0.387016 0 0.964633 0 0 0.399036 0 0.947565 0 0 0.285099 0.37855 0 0.976639 0 +H H22 1 0.84869568 0.84506520 0.06851997 1 0 0.418948 0 0.880692 0 0 0.39138 0 0.941657 0 0 0.401527 0 0.927004 0 0 0.295752 0.38416 0 0.952111 0 +H H23 1 0.15131482 0.15493217 0.56852637 1 0 0.418934 0 0.880772 0 0 0.391371 0 0.941686 0 0 0.40152 0 0.927031 0 0 0.295728 0.384155 0 0.952135 0 +C C24 1 0.62621480 0.44872666 0.74221420 1 0 0.658372 0 3.851176 0 0 0.603721 0 4.154839 0 0 0.63873 0 4.14851 0 0 0.210988 0.579719 0 4.158439 0 +C C25 1 0.37378150 0.55126966 0.24221089 1 0 0.658514 0 3.851025 0 0 0.603809 0 4.154778 0 0 0.638818 0 4.148449 0 0 0.211011 0.579811 0 4.158375 0 +C C26 1 0.78670317 0.45921629 0.65557542 1 0 0.04392 0 3.640261 0 0 0.020562 0 3.89045 0 0 0.021774 0 3.89783 0 0 -0.013718 0.019305 0 3.885854 0 +C C27 1 0.21329086 0.54078079 0.15558022 1 0 0.043653 0 3.640366 0 0 0.020347 0 3.890576 0 0 0.021554 0 3.897962 0 0 -0.013822 0.019088 0 3.885985 0 +C C28 1 0.72189652 0.48823646 0.53033435 1 0 0.063851 0 3.597402 0 0 0.034933 0 3.853006 0 0 0.035984 0 3.860302 0 0 -0.003587 0.033833 0 3.848224 0 +C C29 1 0.27809053 0.51176465 0.03032749 1 0 0.063974 0 3.597273 0 0 0.034995 0 3.852873 0 0 0.036046 0 3.860166 0 0 -0.003488 0.033894 0 3.848099 0 +C C30 1 0.86349851 0.45914646 0.43618013 1 0 0.667324 0 3.807472 0 0 0.609215 0 4.115023 0 0 0.643924 0 4.108261 0 0 0.220668 0.585774 0 4.11858 0 +C C31 1 0.13649674 0.54084747 0.93617993 1 0 0.667256 0 3.807506 0 0 0.609285 0 4.114839 0 0 0.643994 0 4.108074 0 0 0.220653 0.585848 0 4.1184 0 +C C32 1 0.95459860 0.04923602 0.72363745 1 0 0.639247 0 3.854136 0 0 0.583046 0 4.161913 0 0 0.616946 0 4.155727 0 0 0.20739 0.560038 0 4.165221 0 +C C33 1 0.04540397 0.95076564 0.22364123 1 0 0.639159 0 3.854256 0 0 0.583036 0 4.16205 0 0 0.616935 0 4.155864 0 0 0.207342 0.560024 0 4.165361 0 +C C34 1 0.76438638 0.03434734 0.66921396 1 0 0.054956 0 3.607874 0 0 0.027334 0 3.862652 0 0 0.02899 0 3.869438 0 0 -0.009099 0.02592 0 3.85851 0 +C C35 1 0.23561401 0.96565635 0.16921756 1 0 0.055187 0 3.607504 0 0 0.027306 0 3.862715 0 0 0.028962 0 3.869503 0 0 -0.009023 0.02589 0 3.858579 0 +C C36 1 0.78882736 0.02434225 0.53414115 1 0 0.045406 0 3.609009 0 0 0.021832 0 3.857148 0 0 0.022396 0 3.865212 0 0 -0.010687 0.020916 0 3.852206 0 +C C37 1 0.21117556 0.97565737 0.03414217 1 0 0.045515 0 3.608798 0 0 0.021888 0 3.857081 0 0 0.022448 0 3.865166 0 0 -0.010658 0.020984 0 3.852136 0 +C C38 1 0.61476764 0.03672688 0.46488937 1 0 0.671759 0 3.822838 0 0 0.614219 0 4.129955 0 0 0.64832 0 4.122735 0 0 0.218947 0.591032 0 4.134346 0 +C C39 1 0.38523845 0.96327697 0.96489210 1 0 0.671759 0 3.823123 0 0 0.61429 0 4.130116 0 0 0.648395 0 4.122894 0 0 0.218993 0.591085 0 4.13453 0 +O O40 1 0.61280794 0.54631693 0.82145703 1 0 -0.621331 0 1.983213 0 0 -0.554498 0 2.226447 0 0 -0.584887 0 2.213918 0 0 -0.31954 -0.533545 0 2.234472 0 +O O41 1 0.38719152 0.45368416 0.32145249 1 0 -0.621388 0 1.983283 0 0 -0.554515 0 2.226518 0 0 -0.584902 0 2.213985 0 0 -0.319539 -0.533563 0 2.23454 0 +O O42 1 0.51529380 0.33459269 0.72511636 1 0 -0.629971 0 2.028806 0 0 -0.562935 0 2.290544 0 0 -0.593841 0 2.276958 0 0 -0.323425 -0.541463 0 2.299265 0 +O O43 1 0.48470539 0.66540460 0.22510801 1 0 -0.63 0 2.028566 0 0 -0.562968 0 2.290348 0 0 -0.593874 0 2.276761 0 0 -0.323439 -0.541502 0 2.299073 0 +O O44 1 0.92598784 0.57414853 0.68544701 1 0 -0.580433 0 2.113223 0 0 -0.520332 0 2.342327 0 0 -0.539937 0 2.327222 0 0 -0.401572 -0.505784 0 2.352356 0 +O O45 1 0.07401181 0.42585078 0.18544982 1 0 -0.580409 0 2.11333 0 0 -0.520333 0 2.342444 0 0 -0.539937 0 2.327337 0 0 -0.401583 -0.50578 0 2.352468 0 +O O46 1 0.66430879 0.63463956 0.52267515 1 0 -0.539007 0 2.105885 0 0 -0.48585 0 2.337584 0 0 -0.503258 0 2.32495 0 0 -0.390615 -0.473032 0 2.345726 0 +O O47 1 0.33568480 0.36536024 0.02267213 1 0 -0.538968 0 2.105731 0 0 -0.48584 0 2.337409 0 0 -0.503249 0 2.324771 0 0 -0.390582 -0.473019 0 2.345543 0 +O O48 1 0.88036736 0.54523438 0.34607429 1 0 -0.63901 0 2.058878 0 0 -0.565546 0 2.299893 0 0 -0.596246 0 2.287425 0 0 -0.31335 -0.544111 0 2.307485 0 +O O49 1 0.11962464 0.45476254 0.84607557 1 0 -0.638969 0 2.05896 0 0 -0.565574 0 2.29991 0 0 -0.59627 0 2.287443 0 0 -0.313367 -0.544144 0 2.307507 0 +O O50 1 0.94925640 0.34704999 0.45067846 1 0 -0.621163 0 2.028227 0 0 -0.555495 0 2.279096 0 0 -0.58483 0 2.267743 0 0 -0.312088 -0.535382 0 2.286056 0 +O O51 1 0.05073950 0.65294846 0.95067256 1 0 -0.621208 0 2.028116 0 0 -0.555566 0 2.278886 0 0 -0.584902 0 2.267535 0 0 -0.312079 -0.535448 0 2.285842 0 +O O52 1 0.01564792 0.94165518 0.77480892 1 0 -0.601058 0 2.044618 0 0 -0.540758 0 2.297037 0 0 -0.569813 0 2.286499 0 0 -0.311918 -0.520749 0 2.303318 0 +O O53 1 0.98435667 0.05834333 0.27481466 1 0 -0.601047 0 2.044781 0 0 -0.54075 0 2.297162 0 0 -0.569805 0 2.286624 0 0 -0.311884 -0.520743 0 2.303442 0 +O O54 1 0.04547627 0.17661940 0.70759696 1 0 -0.658885 0 2.0389 0 0 -0.585052 0 2.289942 0 0 -0.614928 0 2.276182 0 0 -0.324488 -0.564382 0 2.298552 0 +O O55 1 0.95452233 0.82338228 0.20759478 1 0 -0.658857 0 2.038842 0 0 -0.585002 0 2.289842 0 0 -0.614875 0 2.276082 0 0 -0.324453 -0.564328 0 2.29845 0 +O O56 1 0.65350039 0.90891589 0.71597610 1 0 -0.555251 0 2.080469 0 0 -0.497357 0 2.310043 0 0 -0.515827 0 2.294831 0 0 -0.391411 -0.483993 0 2.320649 0 +O O57 1 0.34649586 0.09108811 0.21597830 1 0 -0.55528 0 2.080453 0 0 -0.497325 0 2.310179 0 0 -0.515791 0 2.294965 0 0 -0.391435 -0.48396 0 2.320787 0 +O O58 1 0.88075009 0.89787208 0.50198672 1 0 -0.572204 0 2.126098 0 0 -0.512624 0 2.352895 0 0 -0.531146 0 2.33985 0 0 -0.387558 -0.49923 0 2.361815 0 +O O59 1 0.11924437 0.10212424 0.00198128 1 0 -0.572296 0 2.126012 0 0 -0.512718 0 2.352843 0 0 -0.531252 0 2.339809 0 0 -0.387597 -0.499314 0 2.361751 0 +O O60 1 0.57057253 0.95259970 0.37640018 1 0 -0.647443 0 2.015141 0 0 -0.573372 0 2.259201 0 0 -0.603853 0 2.245248 0 0 -0.317734 -0.552337 0 2.26842 0 +O O61 1 0.42942741 0.04739717 0.87640322 1 0 -0.647466 0 2.015349 0 0 -0.573436 0 2.259388 0 0 -0.603915 0 2.245431 0 0 -0.317821 -0.5524 0 2.26861 0 +O O62 1 0.52820452 0.14204060 0.49820450 1 0 -0.599661 0 1.998199 0 0 -0.547827 0 2.226602 0 0 -0.573344 0 2.216268 0 0 -0.309854 -0.530111 0 2.233263 0 +O O63 1 0.47181072 0.85797100 0.99821737 1 0 -0.599682 0 1.99832 0 0 -0.54779 0 2.226628 0 0 -0.573307 0 2.216292 0 0 -0.309798 -0.530055 0 2.233267 0 +O O64 1 0.81007334 0.89223145 0.99492852 1 0 -0.855168 0 1.90236 0 0 -0.785626 0 2.090523 0 0 -0.811902 0 2.05731 0 0 -0.577817 -0.766964 0 2.113546 0 +O O65 1 0.18993651 0.10777134 0.49493098 1 0 -0.855233 0 1.902418 0 0 -0.785719 0 2.090487 0 0 -0.811996 0 2.057268 0 0 -0.577798 -0.767056 0 2.113519 0 diff --git a/qmof_database/relaxed_structures/qmof-b0f2074.cif b/qmof_database/relaxed_structures/qmof-b0f2074.cif new file mode 100644 index 0000000000000000000000000000000000000000..ccdafa251e703a5c1be597809e3992d9a5990ff6 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-b0f2074.cif @@ -0,0 +1,128 @@ +# generated using pymatgen +data_Cu4H18C16(IN)5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.17995777 +_cell_length_b 10.97283128 +_cell_length_c 12.10315490 +_cell_angle_alpha 97.90676050 +_cell_angle_beta 104.62708199 +_cell_angle_gamma 103.85568194 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cu4H18C16(IN)5 +_chemical_formula_sum 'Cu8 H36 C32 I10 N10' +_cell_volume 1241.53638198 +_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 +Cu Cu0 1 0.92201062 0.71658784 0.84398581 1 0 0.119869 0.103741 0 2.803668 0 +Cu Cu1 1 0.07799226 0.28340807 0.15601692 1 0 0.119867 0.10374 0 2.80374 0 +Cu Cu2 1 0.06654940 0.49345004 0.10335121 1 0 0.124978 0.126074 0 2.722843 0 +Cu Cu3 1 0.93344656 0.50654014 0.89665019 1 0 0.12497 0.126071 0 2.722822 0 +Cu Cu4 1 0.10302988 0.80610552 0.74358363 1 0 0.27529 0.185415 0 2.613478 0 +Cu Cu5 1 0.89696865 0.19388941 0.25641556 1 0 0.27529 0.18536 0 2.613607 0 +Cu Cu6 1 0.10391169 0.00618588 0.58036345 1 0 0.276576 0.169271 0 2.666383 0 +Cu Cu7 1 0.89608634 0.99381389 0.41963782 1 0 0.276566 0.169252 0 2.666428 0 +H H8 1 0.72125240 0.57006281 0.39827470 1 0 0.077888 0.136319 0 1.033799 0 +H H9 1 0.27875284 0.42993398 0.60172369 1 0 0.077874 0.136323 0 1.033858 0 +H H10 1 0.56503317 0.52957524 0.44189401 1 0 0.074495 0.111714 0 1.056722 0 +H H11 1 0.43497197 0.47042443 0.55810468 1 0 0.074542 0.111789 0 1.056644 0 +H H12 1 0.73363992 0.53578332 0.53849244 1 0 0.075017 0.119679 0 1.054011 0 +H H13 1 0.26636532 0.46421347 0.46150594 1 0 0.075019 0.119709 0 1.053934 0 +H H14 1 0.56895691 0.34206584 0.30544210 1 0 0.100052 0.08526 0 1.007443 0 +H H15 1 0.43104183 0.65793292 0.69455673 1 0 0.100072 0.085303 0 1.007438 0 +H H16 1 0.74284229 0.35019184 0.39010687 1 0 0.093979 0.082207 0 1.037145 0 +H H17 1 0.25715595 0.64980208 0.60988883 1 0 0.093988 0.082243 0 1.037112 0 +H H18 1 0.78375777 0.31210718 0.57782022 1 0 0.112709 0.107041 0 1.033173 0 +H H19 1 0.21624127 0.68789257 0.42218044 1 0 0.112705 0.107039 0 1.033231 0 +H H20 1 0.69377384 0.16936789 0.70293519 1 0 0.1054 0.130902 0 1.027647 0 +H H21 1 0.30622186 0.83063090 0.29706380 1 0 0.105383 0.13087 0 1.027663 0 +H H22 1 0.26907660 0.10632441 0.47283852 1 0 0.093972 0.110581 0 1.068194 0 +H H23 1 0.73092144 0.89367531 0.52715944 1 0 0.093958 0.110589 0 1.068194 0 +H H24 1 0.37569873 0.24814747 0.35612569 1 0 0.118091 0.103357 0 1.023993 0 +H H25 1 0.62430103 0.75185129 0.64387337 1 0 0.118066 0.103322 0 1.023979 0 +H H26 1 0.69949558 0.94436695 0.89603588 1 0 0.104042 0.13201 0 1.028715 0 +H H27 1 0.30050388 0.05563081 0.10396052 1 0 0.104043 0.132028 0 1.028711 0 +H H28 1 0.79533972 0.84617398 0.06203713 1 0 0.116512 0.106915 0 1.026215 0 +H H29 1 0.20466128 0.15382861 0.93796179 1 0 0.116485 0.106901 0 1.026228 0 +H H30 1 0.38997061 0.68393389 0.08321807 1 0 0.116269 0.101553 0 1.031203 0 +H H31 1 0.61003159 0.31607258 0.91678486 1 0 0.116301 0.101581 0 1.03117 0 +H H32 1 0.27813155 0.77386360 0.91851306 1 0 0.090792 0.105614 0 1.081812 0 +H H33 1 0.72186871 0.22614001 0.08148995 1 0 0.090804 0.105615 0 1.081826 0 +H H34 1 0.58612157 0.69658718 0.22882557 1 0 0.101197 0.084677 0 1.004345 0 +H H35 1 0.41388113 0.30341448 0.77117611 1 0 0.101194 0.084631 0 1.004369 0 +H H36 1 0.75888618 0.77642607 0.22581451 1 0 0.091621 0.078098 0 1.05166 0 +H H37 1 0.24111673 0.22357942 0.77418682 1 0 0.09164 0.078142 0 1.051609 0 +H H38 1 0.73005481 0.54333102 0.20595273 1 0 0.075616 0.132041 0 1.043088 0 +H H39 1 0.26994984 0.45667345 0.79404556 1 0 0.075621 0.13207 0 1.043122 0 +H H40 1 0.57615222 0.50732953 0.08435054 1 0 0.073968 0.109613 0 1.06164 0 +H H41 1 0.42385172 0.49267593 0.91564936 1 0 0.074001 0.109667 0 1.061583 0 +H H42 1 0.74672665 0.58661373 0.07357278 1 0 0.072421 0.118595 0 1.061302 0 +H H43 1 0.25327557 0.41339269 0.92642684 1 0 0.072393 0.118586 0 1.06126 0 +C C44 1 0.66656076 0.50942213 0.44725412 1 0 -0.259945 -0.393512 0 3.925378 0 +C C45 1 0.33344479 0.49057561 0.55274361 1 0 -0.259937 -0.393563 0 3.925404 0 +C C46 1 0.64300183 0.36959052 0.39412404 1 0 -0.063784 -0.031276 0 3.863966 0 +C C47 1 0.35699732 0.63040631 0.60587384 1 0 -0.063856 -0.031417 0 3.864175 0 +C C48 1 0.67148958 0.26361986 0.55930372 1 0 0.05944 0.051201 0 3.8506 0 +C C49 1 0.32850714 0.73637890 0.44069468 1 0 0.059445 0.051166 0 3.850586 0 +C C50 1 0.62023899 0.18500466 0.62735818 1 0 -0.070288 -0.140235 0 3.927959 0 +C C51 1 0.37976006 0.81499508 0.37264166 1 0 -0.070258 -0.140121 0 3.927842 0 +C C52 1 0.47360147 0.12623790 0.59923561 1 0 0.020521 0.074447 0 3.973324 0 +C C53 1 0.52639587 0.87376278 0.40076230 1 0 0.020469 0.07433 0 3.973355 0 +C C54 1 0.38352330 0.14984028 0.50054484 1 0 -0.072124 -0.135403 0 3.901587 0 +C C55 1 0.61647677 0.85015944 0.49945439 1 0 -0.072139 -0.135481 0 3.901566 0 +C C56 1 0.44057565 0.22801929 0.43419601 1 0 0.067292 0.063937 0 3.81976 0 +C C57 1 0.55942045 0.77197756 0.56580204 1 0 0.067324 0.064023 0 3.819801 0 +C C58 1 0.42390561 0.04237350 0.67188904 1 0 0.200648 0.241726 0 4.050676 0 +C C59 1 0.57609171 0.95762721 0.32811135 1 0 0.200687 0.241842 0 4.050569 0 +C C60 1 0.42665250 0.92650981 0.79806444 1 0 0.200134 0.238871 0 4.046322 0 +C C61 1 0.57334483 0.07349089 0.20193513 1 0 0.200111 0.23884 0 4.046299 0 +C C62 1 0.48047255 0.86684589 0.89255635 1 0 0.023369 0.07701 0 3.97166 0 +C C63 1 0.51952681 0.13315479 0.10744283 1 0 0.02336 0.077065 0 3.971703 0 +C C64 1 0.62778867 0.88692473 0.93486141 1 0 -0.072282 -0.143387 0 3.922053 0 +C C65 1 0.37221109 0.11307403 0.06513765 1 0 -0.07232 -0.14345 0 3.921973 0 +C C66 1 0.68219982 0.83337624 0.02596032 1 0 0.06065 0.055678 0 3.850953 0 +C C67 1 0.31780016 0.16662633 0.97403756 1 0 0.060717 0.05577 0 3.850835 0 +C C68 1 0.45282372 0.74184675 0.03803479 1 0 0.065524 0.065919 0 3.822717 0 +C C69 1 0.54717616 0.25815875 0.96196587 1 0 0.065509 0.065951 0 3.822673 0 +C C70 1 0.39286762 0.79211829 0.94615324 1 0 -0.075411 -0.138009 0 3.912767 0 +C C71 1 0.60713264 0.20788532 0.05384977 1 0 -0.075397 -0.138003 0 3.912686 0 +C C72 1 0.65770926 0.70648432 0.17425668 1 0 -0.066602 -0.028625 0 3.872947 0 +C C73 1 0.34229305 0.29351924 0.82574347 1 0 -0.066576 -0.028453 0 3.872837 0 +C C74 1 0.67833184 0.57826456 0.13081213 1 0 -0.26445 -0.391775 0 3.929844 0 +C C75 1 0.32167179 0.42173994 0.86918759 1 0 -0.26449 -0.391928 0 3.929923 0 +I I76 1 0.06798222 0.71926407 0.06954493 1 0 -0.167327 -0.234469 0 2.198145 0 +I I77 1 0.93201403 0.28072712 0.93045995 1 0 -0.167328 -0.234442 0 2.198117 0 +I I78 1 0.67671621 0.54427881 0.80287441 1 0 -0.22088 -0.361991 0 1.822267 0 +I I79 1 0.32328658 0.45571996 0.19712697 1 0 -0.220873 -0.361967 0 1.822218 0 +I I80 1 0.03559066 0.56171345 0.71210191 1 0 -0.160697 -0.254757 0 2.155312 0 +I I81 1 0.96440923 0.43827968 0.28790647 1 0 -0.160696 -0.254756 0 2.155281 0 +I I82 1 0.93813092 0.93723052 0.79232683 1 0 -0.192462 -0.295631 0 2.059086 0 +I I83 1 0.06187155 0.06276733 0.20767685 1 0 -0.192456 -0.295602 0 2.059142 0 +I I84 1 0.97139746 0.78873894 0.43603757 1 0 -0.181374 -0.303725 0 2.032298 0 +I I85 1 0.02859517 0.21125993 0.56396572 1 0 -0.18137 -0.30374 0 2.032303 0 +N N86 1 0.51349951 0.00451638 0.75327175 1 0 -0.331323 -0.406875 0 3.230427 0 +N N87 1 0.48649548 0.99548335 0.24672638 1 0 -0.331353 -0.406982 0 3.23029 0 +N N88 1 0.28729254 0.91508487 0.74621650 1 0 -0.281803 -0.172659 0 3.537231 0 +N N89 1 0.71270650 0.08491488 0.25378416 1 0 -0.281766 -0.172547 0 3.537294 0 +N N90 1 0.28599107 0.99132962 0.66686149 1 0 -0.285285 -0.166467 0 3.56032 0 +N N91 1 0.71400797 0.00867013 0.33313917 1 0 -0.285268 -0.166485 0 3.560406 0 +N N92 1 0.58233777 0.28325530 0.46366135 1 0 -0.210695 0.097248 0 3.700395 0 +N N93 1 0.41765935 0.71674154 0.53633691 1 0 -0.210697 0.097247 0 3.700514 0 +N N94 1 0.59513272 0.76301233 0.07694627 1 0 -0.211588 0.09209 0 3.704665 0 +N N95 1 0.40486755 0.23699124 0.92305426 1 0 -0.211637 0.091861 0 3.70477 0 diff --git a/qmof_database/relaxed_structures/qmof-b7041f4.cif b/qmof_database/relaxed_structures/qmof-b7041f4.cif new file mode 100644 index 0000000000000000000000000000000000000000..e332b7bf97c17cc95b3cb258f984b102c4e0a8ae --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-b7041f4.cif @@ -0,0 +1,127 @@ +# generated using pymatgen +data_CsH2C6N3O8 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.66874699 +_cell_length_b 11.19072539 +_cell_length_c 20.10991527 +_cell_angle_alpha 89.99982836 +_cell_angle_beta 90.19572725 +_cell_angle_gamma 89.99971731 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CsH2C6N3O8 +_chemical_formula_sum 'Cs4 H8 C24 N12 O32' +_cell_volume 1050.66988459 +_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 +Cs Cs0 1 0.90843994 0.86092682 0.13086064 1 0 0.953931 0 0.599806 0 0 0.892635 0 0.858475 0 0 0.910351 0 0.829787 0 0 0.948645 0.879178 0 0.879078 0 +Cs Cs1 1 0.59156221 0.36092674 0.36913901 1 0 0.953958 0 0.599726 0 0 0.892634 0 0.858433 0 0 0.910359 0 0.829754 0 0 0.948631 0.879192 0 0.879033 0 +Cs Cs2 1 0.09156037 0.13907434 0.86913897 1 0 0.953943 0 0.599789 0 0 0.892646 0 0.85845 0 0 0.910365 0 0.829752 0 0 0.948634 0.879187 0 0.87905 0 +Cs Cs3 1 0.40843810 0.63907352 0.63086059 1 0 0.953967 0 0.599734 0 0 0.892649 0 0.858436 0 0 0.910374 0 0.829757 0 0 0.948638 0.879194 0 0.87904 0 +H H4 1 0.66378426 0.96444267 0.30710347 1 0 0.385444 0 0.895276 0 0 0.353786 0 0.979058 0 0 0.366527 0 0.964945 0 0 0.313634 0.344721 0 0.989035 0 +H H5 1 0.83621667 0.46444304 0.19289601 1 0 0.385523 0 0.895187 0 0 0.353843 0 0.978998 0 0 0.366586 0 0.964882 0 0 0.31365 0.34476 0 0.989005 0 +H H6 1 0.33621177 0.03555759 0.69289514 1 0 0.385479 0 0.89522 0 0 0.353836 0 0.978969 0 0 0.366573 0 0.964866 0 0 0.313653 0.344771 0 0.988945 0 +H H7 1 0.16378364 0.53555722 0.80710360 1 0 0.385519 0 0.895187 0 0 0.353857 0 0.978976 0 0 0.366598 0 0.96486 0 0 0.313652 0.344774 0 0.988983 0 +H H8 1 0.09273053 0.88439347 0.47832110 1 0 0.14771 0 0.932136 0 0 0.148222 0 1.003378 0 0 0.152846 0 0.997237 0 0 0.129976 0.144853 0 1.007723 0 +H H9 1 0.40726293 0.38439283 0.02167731 1 0 0.14774 0 0.93211 0 0 0.148234 0 1.003372 0 0 0.15286 0 0.997228 0 0 0.129997 0.144863 0 1.007716 0 +H H10 1 0.90727407 0.11560500 0.52167900 1 0 0.147726 0 0.932097 0 0 0.148238 0 1.003332 0 0 0.152863 0 0.997191 0 0 0.129979 0.14487 0 1.00768 0 +H H11 1 0.59273310 0.61560921 0.97832378 1 0 0.14776 0 0.932121 0 0 0.148254 0 1.003367 0 0 0.15288 0 0.997227 0 0 0.129991 0.144884 0 1.007714 0 +C C12 1 0.42564204 0.83443609 0.32829671 1 0 0.328474 0 3.79484 0 0 0.298705 0 4.081316 0 0 0.321938 0 4.091721 0 0 0.121421 0.283267 0 4.073771 0 +C C13 1 0.07435202 0.33443354 0.17170129 1 0 0.328564 0 3.794826 0 0 0.298677 0 4.0814 0 0 0.321915 0 4.0918 0 0 0.121437 0.283238 0 4.073857 0 +C C14 1 0.57435399 0.16556416 0.67170239 1 0 0.328448 0 3.794951 0 0 0.298601 0 4.081468 0 0 0.321833 0 4.091867 0 0 0.121387 0.283166 0 4.07392 0 +C C15 1 0.92564830 0.66556582 0.82829882 1 0 0.328564 0 3.794716 0 0 0.298675 0 4.081297 0 0 0.32191 0 4.091696 0 0 0.121413 0.283234 0 4.073755 0 +C C16 1 0.31987180 0.71893970 0.31654063 1 0 -0.170611 0 3.575919 0 0 -0.196861 0 3.846994 0 0 -0.21268 0 3.864975 0 0 0.050615 -0.185732 0 3.83458 0 +C C17 1 0.18012363 0.21893598 0.18345806 1 0 -0.170753 0 3.575978 0 0 -0.196829 0 3.846835 0 0 -0.212669 0 3.864836 0 0 0.050655 -0.185702 0 3.834427 0 +C C18 1 0.68012423 0.28106235 0.68345798 1 0 -0.170714 0 3.57609 0 0 -0.196827 0 3.846981 0 0 -0.212663 0 3.864987 0 0 0.050629 -0.185693 0 3.83456 0 +C C19 1 0.81987669 0.78106160 0.81654155 1 0 -0.170741 0 3.576084 0 0 -0.196822 0 3.846988 0 0 -0.212652 0 3.864987 0 0 0.050604 -0.185696 0 3.834577 0 +C C20 1 0.13524951 0.65357135 0.36243396 1 0 0.367303 0 3.887594 0 0 0.34398 0 4.167317 0 0 0.369263 0 4.174434 0 0 0.124754 0.327119 0 4.161681 0 +C C21 1 0.36474669 0.15357017 0.13756434 1 0 0.367332 0 3.887658 0 0 0.344051 0 4.167168 0 0 0.369331 0 4.17429 0 0 0.124776 0.32719 0 4.161537 0 +C C22 1 0.86474867 0.34642801 0.63756514 1 0 0.367317 0 3.887782 0 0 0.344005 0 4.16736 0 0 0.369286 0 4.174472 0 0 0.124746 0.327139 0 4.161726 0 +C C23 1 0.63524934 0.84643187 0.86243327 1 0 0.367393 0 3.887854 0 0 0.344031 0 4.167463 0 0 0.369308 0 4.174591 0 0 0.124833 0.32717 0 4.161834 0 +C C24 1 0.05298114 0.72464442 0.42066151 1 0 -0.05583 0 3.624514 0 0 -0.062724 0 3.884205 0 0 -0.076638 0 3.904083 0 0 0.065681 -0.054029 0 3.870954 0 +C C25 1 0.44701636 0.22464071 0.07933817 1 0 -0.055783 0 3.624621 0 0 -0.06269 0 3.884234 0 0 -0.076595 0 3.904111 0 0 0.065654 -0.054003 0 3.870998 0 +C C26 1 0.94701703 0.27535405 0.57933909 1 0 -0.05582 0 3.624646 0 0 -0.06269 0 3.884266 0 0 -0.076596 0 3.904138 0 0 0.065662 -0.053983 0 3.871002 0 +C C27 1 0.55299038 0.77536223 0.92066244 1 0 -0.055762 0 3.624539 0 0 -0.062575 0 3.884071 0 0 -0.076475 0 3.903951 0 0 0.06566 -0.053895 0 3.870848 0 +C C28 1 0.15405863 0.83779780 0.43299872 1 0 -0.058262 0 3.721428 0 0 -0.106385 0 4.002274 0 0 -0.092426 0 4.013727 0 0 -0.059259 -0.114854 0 3.994137 0 +C C29 1 0.34593754 0.33779526 0.06700076 1 0 -0.058319 0 3.721303 0 0 -0.106417 0 4.002107 0 0 -0.092465 0 4.013566 0 0 -0.059256 -0.114884 0 3.993971 0 +C C30 1 0.84594169 0.16220067 0.56700188 1 0 -0.058359 0 3.721489 0 0 -0.106495 0 4.002327 0 0 -0.092535 0 4.013773 0 0 -0.05931 -0.114964 0 3.994193 0 +C C31 1 0.65405850 0.66220589 0.93299934 1 0 -0.058434 0 3.72134 0 0 -0.106536 0 4.002104 0 0 -0.092592 0 4.013571 0 0 -0.05931 -0.115006 0 3.993977 0 +C C32 1 0.33568460 0.89466000 0.38775100 1 0 -0.063523 0 3.699477 0 0 -0.086579 0 3.966041 0 0 -0.104588 0 3.991547 0 0 0.059723 -0.075762 0 3.94994 0 +C C33 1 0.16430874 0.39465848 0.11224739 1 0 -0.063575 0 3.699406 0 0 -0.086607 0 3.965971 0 0 -0.104616 0 3.991473 0 0 0.059684 -0.075782 0 3.949856 0 +C C34 1 0.66431571 0.10533847 0.61224959 1 0 -0.06343 0 3.699484 0 0 -0.0865 0 3.966045 0 0 -0.104502 0 3.991543 0 0 0.059741 -0.075698 0 3.949973 0 +C C35 1 0.83568729 0.60534267 0.88775271 1 0 -0.063587 0 3.699419 0 0 -0.086647 0 3.966017 0 0 -0.104654 0 3.99152 0 0 0.059692 -0.075807 0 3.949876 0 +N N36 1 0.39988609 0.65988642 0.25570813 1 0 0.521937 0 3.931119 0 0 0.573315 0 4.197293 0 0 0.593868 0 4.205651 0 0 0.042305 0.557375 0 4.192551 0 +N N37 1 0.10011432 0.15988432 0.24429066 1 0 0.522007 0 3.931192 0 0 0.573323 0 4.197366 0 0 0.593913 0 4.205706 0 0 0.042295 0.557385 0 4.192625 0 +N N38 1 0.60011208 0.34011474 0.74429048 1 0 0.52198 0 3.931088 0 0 0.573324 0 4.197255 0 0 0.593906 0 4.205597 0 0 0.042365 0.557382 0 4.192512 0 +N N39 1 0.89988171 0.84011416 0.75570745 1 0 0.521741 0 3.931287 0 0 0.573144 0 4.197388 0 0 0.593708 0 4.205748 0 0 0.042326 0.557209 0 4.192635 0 +N N40 1 0.87441073 0.67101510 0.47094613 1 0 0.54189 0 3.885993 0 0 0.573463 0 4.17579 0 0 0.596889 0 4.183094 0 0 0.040478 0.557686 0 4.170974 0 +N N41 1 0.62558725 0.17101411 0.02905433 1 0 0.541876 0 3.886018 0 0 0.573432 0 4.175815 0 0 0.596855 0 4.183125 0 0 0.040437 0.557656 0 4.171 0 +N N42 1 0.12560030 0.32898159 0.52905696 1 0 0.541793 0 3.885853 0 0 0.573357 0 4.17564 0 0 0.596781 0 4.182941 0 0 0.040526 0.557578 0 4.17083 0 +N N43 1 0.37442163 0.82898883 0.97094677 1 0 0.54174 0 3.885924 0 0 0.573268 0 4.175732 0 0 0.596685 0 4.183048 0 0 0.040415 0.557493 0 4.170918 0 +N N44 1 0.42834438 0.01230331 0.40211731 1 0 0.483003 0 3.942258 0 0 0.540134 0 4.196735 0 0 0.563566 0 4.207191 0 0 0.031072 0.524608 0 4.189529 0 +N N45 1 0.07165135 0.51230157 0.09788122 1 0 0.482924 0 3.942449 0 0 0.540093 0 4.196912 0 0 0.563526 0 4.20737 0 0 0.031033 0.524565 0 4.189702 0 +N N46 1 0.57165165 0.98769785 0.59788278 1 0 0.482931 0 3.942387 0 0 0.540111 0 4.196832 0 0 0.563541 0 4.207287 0 0 0.03107 0.524587 0 4.189618 0 +N N47 1 0.92834040 0.48769690 0.90211838 1 0 0.482918 0 3.942543 0 0 0.540147 0 4.196902 0 0 0.563581 0 4.207357 0 0 0.031057 0.524618 0 4.189697 0 +O O48 1 0.61318085 0.88341050 0.28708246 1 0 -0.472996 0 2.186921 0 0 -0.433919 0 2.418911 0 0 -0.454803 0 2.409672 0 0 -0.333236 -0.419142 0 2.424881 0 +O O49 1 0.88682104 0.38340887 0.21291616 1 0 -0.473137 0 2.187013 0 0 -0.43401 0 2.419072 0 0 -0.454898 0 2.409837 0 0 -0.333303 -0.419223 0 2.42508 0 +O O50 1 0.38682161 0.11659066 0.71291715 1 0 -0.473024 0 2.187034 0 0 -0.433915 0 2.419003 0 0 -0.454812 0 2.409802 0 0 -0.33323 -0.419137 0 2.424973 0 +O O51 1 0.11317928 0.61659050 0.78708345 1 0 -0.473093 0 2.186889 0 0 -0.43396 0 2.418917 0 0 -0.454852 0 2.409695 0 0 -0.33326 -0.419174 0 2.424924 0 +O O52 1 0.39241106 0.71858875 0.20277663 1 0 -0.411242 0 1.797033 0 0 -0.410645 0 2.021786 0 0 -0.422003 0 2.016769 0 0 -0.238691 -0.401947 0 2.025402 0 +O O53 1 0.10759080 0.21858545 0.29722157 1 0 -0.411356 0 1.797025 0 0 -0.410584 0 2.021848 0 0 -0.421965 0 2.016846 0 0 -0.238635 -0.401882 0 2.025452 0 +O O54 1 0.60758711 0.28141240 0.79722198 1 0 -0.41124 0 1.796962 0 0 -0.410607 0 2.021706 0 0 -0.421974 0 2.016685 0 0 -0.23869 -0.401912 0 2.025328 0 +O O55 1 0.89241380 0.78141123 0.70277605 1 0 -0.411281 0 1.797023 0 0 -0.410557 0 2.021803 0 0 -0.421918 0 2.016787 0 0 -0.23866 -0.401866 0 2.025428 0 +O O56 1 0.46529275 0.55221683 0.25764377 1 0 -0.351178 0 1.788915 0 0 -0.338737 0 1.998168 0 0 -0.347795 0 1.99272 0 0 -0.167591 -0.331811 0 2.002214 0 +O O57 1 0.03471322 0.05221219 0.24235470 1 0 -0.35108 0 1.788884 0 0 -0.33882 0 1.998143 0 0 -0.347895 0 1.992694 0 0 -0.167632 -0.331889 0 2.002186 0 +O O58 1 0.53470756 0.44778611 0.74235434 1 0 -0.351199 0 1.788891 0 0 -0.338807 0 1.998164 0 0 -0.347882 0 1.992722 0 0 -0.167662 -0.33188 0 2.002207 0 +O O59 1 0.96526568 0.94778539 0.75764339 1 0 -0.350896 0 1.788899 0 0 -0.338682 0 1.998182 0 0 -0.347739 0 1.992731 0 0 -0.16761 -0.331755 0 2.002223 0 +O O60 1 0.06025941 0.54754973 0.35397236 1 0 -0.548661 0 2.023143 0 0 -0.527348 0 2.265007 0 0 -0.550876 0 2.262554 0 0 -0.406441 -0.51043 0 2.265834 0 +O O61 1 0.43974233 0.04754656 0.14602911 1 0 -0.548623 0 2.023144 0 0 -0.527419 0 2.264919 0 0 -0.550942 0 2.262454 0 0 -0.406473 -0.510498 0 2.265743 0 +O O62 1 0.93973876 0.45244964 0.64602724 1 0 -0.548639 0 2.023205 0 0 -0.527373 0 2.265023 0 0 -0.550906 0 2.262585 0 0 -0.406435 -0.510453 0 2.265851 0 +O O63 1 0.56024514 0.95244833 0.85396601 1 0 -0.548614 0 2.023349 0 0 -0.527382 0 2.265209 0 0 -0.550885 0 2.2627 0 0 -0.406468 -0.510464 0 2.266034 0 +O O64 1 0.67530904 0.60389012 0.45359471 1 0 -0.386789 0 1.772626 0 0 -0.377949 0 1.994367 0 0 -0.389098 0 1.990268 0 0 -0.167503 -0.37051 0 1.997215 0 +O O65 1 0.82469616 0.10389131 0.04640885 1 0 -0.386736 0 1.772571 0 0 -0.377941 0 1.994308 0 0 -0.389092 0 1.990213 0 0 -0.167472 -0.370493 0 1.997132 0 +O O66 1 0.32471270 0.39609763 0.54641237 1 0 -0.386737 0 1.772577 0 0 -0.377905 0 1.994331 0 0 -0.389052 0 1.990233 0 0 -0.167512 -0.370461 0 1.997177 0 +O O67 1 0.17532344 0.89611878 0.95359674 1 0 -0.386707 0 1.772526 0 0 -0.377872 0 1.994286 0 0 -0.389025 0 1.99019 0 0 -0.167479 -0.370419 0 1.997104 0 +O O68 1 0.92727206 0.69569961 0.53039328 1 0 -0.433026 0 1.804943 0 0 -0.419958 0 2.035204 0 0 -0.433918 0 2.029951 0 0 -0.240514 -0.410528 0 2.038934 0 +O O69 1 0.57273201 0.19569635 0.96960639 1 0 -0.433037 0 1.804994 0 0 -0.419939 0 2.035238 0 0 -0.433899 0 2.029986 0 0 -0.240499 -0.410509 0 2.038965 0 +O O70 1 0.07273897 0.30430601 0.46960832 1 0 -0.432932 0 1.804809 0 0 -0.419866 0 2.035057 0 0 -0.433831 0 2.029821 0 0 -0.240499 -0.410439 0 2.038795 0 +O O71 1 0.42727687 0.80429586 0.03039372 1 0 -0.432917 0 1.804914 0 0 -0.41987 0 2.035189 0 0 -0.43382 0 2.02992 0 0 -0.240474 -0.410452 0 2.038943 0 +O O72 1 0.33282796 0.06692708 0.45097301 1 0 -0.352682 0 1.784291 0 0 -0.346011 0 1.987142 0 0 -0.358495 0 1.983534 0 0 -0.130847 -0.337172 0 1.989488 0 +O O73 1 0.16716284 0.56692541 0.04902493 1 0 -0.352586 0 1.784416 0 0 -0.34595 0 1.987253 0 0 -0.358433 0 1.983644 0 0 -0.1308 -0.33711 0 1.989598 0 +O O74 1 0.66716807 0.93307318 0.54902709 1 0 -0.352665 0 1.784307 0 0 -0.345997 0 1.987113 0 0 -0.358479 0 1.983507 0 0 -0.130833 -0.337158 0 1.989455 0 +O O75 1 0.83282463 0.43307306 0.95097416 1 0 -0.352572 0 1.784474 0 0 -0.345973 0 1.987287 0 0 -0.358456 0 1.983678 0 0 -0.130804 -0.337137 0 1.989632 0 +O O76 1 0.61412118 0.06029564 0.36377938 1 0 -0.424913 0 1.807127 0 0 -0.417126 0 2.019808 0 0 -0.431924 0 2.013774 0 0 -0.184213 -0.406904 0 2.023874 0 +O O77 1 0.88587811 0.56029484 0.13622027 1 0 -0.424941 0 1.807119 0 0 -0.417096 0 2.019796 0 0 -0.431897 0 2.013768 0 0 -0.184183 -0.406863 0 2.023862 0 +O O78 1 0.38587057 0.93970641 0.63622072 1 0 -0.424885 0 1.807202 0 0 -0.417108 0 2.019873 0 0 -0.431915 0 2.013868 0 0 -0.184205 -0.406879 0 2.02393 0 +O O79 1 0.11411578 0.43970542 0.86378032 1 0 -0.424951 0 1.80719 0 0 -0.41716 0 2.019859 0 0 -0.43196 0 2.013826 0 0 -0.184233 -0.406928 0 2.023926 0 diff --git a/qmof_database/relaxed_structures/qmof-b7213aa.cif b/qmof_database/relaxed_structures/qmof-b7213aa.cif new file mode 100644 index 0000000000000000000000000000000000000000..b1e612fe8dc043dfd113697a30ba2f6b35d3b964 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-b7213aa.cif @@ -0,0 +1,156 @@ +# generated using pymatgen +data_HgH11C10N(ClO)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.11998905 +_cell_length_b 7.48624572 +_cell_length_c 25.96400000 +_cell_angle_alpha 90.00000000 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 118.26259864 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural HgH11C10N(ClO)2 +_chemical_formula_sum 'Hg4 H44 C40 N4 Cl8 O8' +_cell_volume 1218.94952507 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Hg Hg0 1 0.58432391 0.29984447 0.00462217 1 0 0.744689 0 2.083118 0 0 0.596817 0 2.564243 0 0 0.644895 0 2.533017 0 0.833925 0 0.512582 0.563924 0 2.584989 0 +Hg Hg1 1 0.91567088 0.20015211 0.50462487 1 0 0.744751 0 2.083052 0 0 0.596884 0 2.564174 0 0 0.644962 0 2.532948 0 0.833911 0 0.512609 0.563989 0 2.584923 0 +Hg Hg2 1 0.41566455 0.70014413 0.99537860 1 0 0.744668 0 2.08307 0 0 0.596847 0 2.564193 0 0 0.644926 0 2.532965 0 0.833946 0 0.512596 0.563954 0 2.584942 0 +Hg Hg3 1 0.08432534 0.79985772 0.49537629 1 0 0.744748 0 2.083087 0 0 0.596904 0 2.564203 0 0 0.644983 0 2.532974 0 0.834039 0 0.512603 0.56401 0 2.584952 0 +H H4 1 0.46991001 0.14014864 0.23173587 1 0 0.365073 0 0.934091 0 0 0.333102 0 1.01647 0 0 0.346595 0 1.003655 0 0.631468 0 0.294477 0.323775 0 1.025114 0 +H H5 1 0.03009383 0.35984945 0.73173856 1 0 0.36505 0 0.934146 0 0 0.333049 0 1.016567 0 0 0.346541 0 1.003755 0 0.631522 0 0.294459 0.323722 0 1.025212 0 +H H6 1 0.53008925 0.85984754 0.76826259 1 0 0.365034 0 0.934181 0 0 0.333064 0 1.016558 0 0 0.346557 0 1.003744 0 0.631464 0 0.294456 0.323738 0 1.025203 0 +H H7 1 0.96991536 0.64014976 0.26825990 1 0 0.365067 0 0.934232 0 0 0.333107 0 1.016579 0 0 0.346598 0 1.003766 0 0.631408 0 0.294453 0.323781 0 1.025224 0 +H H8 1 0.61089692 0.71630632 0.19750462 1 0 0.138138 0 0.944093 0 0 0.156236 0 1.005192 0 0 0.159253 0 1.003586 0 0.062804 0 0.097124 0.154061 0 1.006374 0 +H H9 1 0.88909268 0.78368340 0.69750578 1 0 0.138106 0 0.944131 0 0 0.156209 0 1.005228 0 0 0.159225 0 1.003624 0 0.062732 0 0.097129 0.154036 0 1.006406 0 +H H10 1 0.38910309 0.28369138 0.80249461 1 0 0.138158 0 0.944073 0 0 0.156248 0 1.005187 0 0 0.159265 0 1.003581 0 0.062804 0 0.097119 0.154074 0 1.006365 0 +H H11 1 0.11090507 0.21630975 0.30249345 1 0 0.138088 0 0.944126 0 0 0.156211 0 1.005216 0 0 0.159229 0 1.003609 0 0.062743 0 0.097143 0.154035 0 1.006397 0 +H H12 1 0.43218255 0.65185927 0.14332268 1 0 0.133717 0 0.973386 0 0 0.148057 0 1.043599 0 0 0.150481 0 1.043045 0 0.093154 0 0.082815 0.146289 0 1.044071 0 +H H13 1 0.06781112 0.84813045 0.64332422 1 0 0.133762 0 0.973405 0 0 0.148101 0 1.043606 0 0 0.150527 0 1.04305 0 0.09321 0 0.082837 0.146334 0 1.044079 0 +H H14 1 0.56781735 0.34813539 0.85667655 1 0 0.133755 0 0.973353 0 0 0.148112 0 1.043541 0 0 0.15053 0 1.042991 0 0.093173 0 0.08284 0.146344 0 1.044015 0 +H H15 1 0.93218813 0.15186573 0.35667578 1 0 0.133774 0 0.973353 0 0 0.148113 0 1.043566 0 0 0.150537 0 1.043011 0 0.093171 0 0.08284 0.146344 0 1.04404 0 +H H16 1 0.33312091 0.55583855 0.20551918 1 0 0.147509 0 0.946566 0 0 0.164167 0 1.012986 0 0 0.167476 0 1.010881 0 0.096051 0 0.102472 0.161804 0 1.014514 0 +H H17 1 0.16686952 0.94415875 0.70551957 1 0 0.14753 0 0.946576 0 0 0.164171 0 1.01302 0 0 0.16748 0 1.010916 0 0.09607 0 0.102451 0.161809 0 1.014549 0 +H H18 1 0.66687694 0.44415763 0.79448082 1 0 0.147544 0 0.94655 0 0 0.164201 0 1.012977 0 0 0.16751 0 1.010871 0 0.096062 0 0.102489 0.161839 0 1.014507 0 +H H19 1 0.83312563 0.05584046 0.29448005 1 0 0.147517 0 0.946549 0 0 0.164172 0 1.012979 0 0 0.16748 0 1.010874 0 0.096058 0 0.102464 0.16181 0 1.014507 0 +H H20 1 0.98805974 0.14849892 0.20586620 1 0 0.145202 0 0.939091 0 0 0.163939 0 1.000466 0 0 0.166458 0 0.999308 0 0.075302 0 0.104004 0.162078 0 1.001397 0 +H H21 1 0.51194575 0.35150220 0.70586697 1 0 0.145229 0 0.939008 0 0 0.163979 0 1.000386 0 0 0.166498 0 0.999228 0 0.075305 0 0.103977 0.162118 0 1.00132 0 +H H22 1 0.01193444 0.85149270 0.79413380 1 0 0.145192 0 0.9391 0 0 0.163925 0 1.000477 0 0 0.166471 0 0.999289 0 0.075307 0 0.104017 0.162067 0 1.001404 0 +H H23 1 0.48807089 0.64850914 0.29413226 1 0 0.145199 0 0.939053 0 0 0.163948 0 1.000401 0 0 0.166477 0 0.999232 0 0.075494 0 0.10401 0.162088 0 1.00133 0 +H H24 1 0.91952326 0.96681038 0.15498883 1 0 0.131759 0 0.957678 0 0 0.151908 0 1.015491 0 0 0.153491 0 1.015991 0 0.055076 0 0.094376 0.150817 0 1.015127 0 +H H25 1 0.58047659 0.53319147 0.65498960 1 0 0.131787 0 0.957725 0 0 0.151949 0 1.015516 0 0 0.153533 0 1.016016 0 0.055134 0 0.094375 0.150857 0 1.015155 0 +H H26 1 0.08046963 0.03318428 0.84501078 1 0 0.131679 0 0.957837 0 0 0.151915 0 1.015535 0 0 0.153497 0 1.016039 0 0.055139 0 0.09439 0.150823 0 1.015174 0 +H H27 1 0.41953572 0.46681684 0.34500847 1 0 0.131718 0 0.957683 0 0 0.15197 0 1.015359 0 0 0.153553 0 1.01586 0 0.055296 0 0.094394 0.150878 0 1.015 0 +H H28 1 0.11214527 0.22292507 0.14434063 1 0 0.142062 0 0.968021 0 0 0.159979 0 1.033746 0 0 0.16231 0 1.033338 0 0.103874 0 0.090058 0.158313 0 1.034083 0 +H H29 1 0.38785381 0.27707757 0.64434140 1 0 0.14204 0 0.968063 0 0 0.159965 0 1.03377 0 0 0.162309 0 1.033355 0 0.103929 0 0.090069 0.158301 0 1.034105 0 +H H30 1 0.88785183 0.77706959 0.85566014 1 0 0.142117 0 0.968054 0 0 0.160049 0 1.033754 0 0 0.162375 0 1.033355 0 0.103807 0 0.090098 0.158382 0 1.034094 0 +H H31 1 0.61215850 0.72293074 0.35565822 1 0 0.142042 0 0.96797 0 0 0.159923 0 1.033738 0 0 0.162268 0 1.033329 0 0.103866 0 0.090048 0.158265 0 1.034067 0 +H H32 1 0.19639044 0.98176234 0.07560507 1 0 0.109102 0 0.974489 0 0 0.115983 0 1.042493 0 0 0.118686 0 1.042332 0 0.10928 0 0.093289 0.113909 0 1.04295 0 +H H33 1 0.30360161 0.51824102 0.57561008 1 0 0.109067 0 0.974552 0 0 0.115952 0 1.042556 0 0 0.118691 0 1.042359 0 0.10944 0 0.093286 0.113866 0 1.043025 0 +H H34 1 0.80359877 0.01822777 0.92439493 1 0 0.109047 0 0.974451 0 0 0.115926 0 1.042492 0 0 0.118629 0 1.042329 0 0.109295 0 0.09327 0.113846 0 1.042955 0 +H H35 1 0.69640369 0.48176729 0.42439147 1 0 0.109059 0 0.974486 0 0 0.115938 0 1.042506 0 0 0.118665 0 1.04232 0 0.109342 0 0.093293 0.113852 0 1.042976 0 +H H36 1 0.94628269 0.73954942 0.01096903 1 0 0.084327 0 0.987588 0 0 0.088113 0 1.061044 0 0 0.090589 0 1.058824 0 0.18049 0 0.09593 0.086217 0 1.062804 0 +H H37 1 0.55371144 0.76044940 0.51097289 1 0 0.08432 0 0.987681 0 0 0.088109 0 1.061119 0 0 0.090585 0 1.0589 0 0.18076 0 0.095927 0.086214 0 1.062878 0 +H H38 1 0.05371085 0.26044373 0.98903135 1 0 0.084301 0 0.987575 0 0 0.088098 0 1.06101 0 0 0.090575 0 1.05879 0 0.180587 0 0.095923 0.086204 0 1.062768 0 +H H39 1 0.44628478 0.23956043 0.48902788 1 0 0.084302 0 0.987616 0 0 0.088106 0 1.061015 0 0 0.090581 0 1.058797 0 0.180777 0 0.09591 0.086209 0 1.062778 0 +H H40 1 0.73397824 0.26121567 0.11479549 1 0 0.087136 0 0.94777 0 0 0.098273 0 1.008488 0 0 0.100282 0 1.006525 0 0.122497 0 0.109572 0.096728 0 1.01005 0 +H H41 1 0.76601601 0.23878545 0.61479741 1 0 0.087152 0 0.947689 0 0 0.098272 0 1.008429 0 0 0.100278 0 1.006467 0 0.122411 0 0.109588 0.096727 0 1.009993 0 +H H42 1 0.26600255 0.73877444 0.88520528 1 0 0.087135 0 0.947808 0 0 0.098249 0 1.008537 0 0 0.100259 0 1.006574 0 0.122558 0 0.109584 0.096704 0 1.010102 0 +H H43 1 0.23398367 0.76122285 0.38520259 1 0 0.087165 0 0.947675 0 0 0.098294 0 1.008415 0 0 0.1003 0 1.006447 0 0.122457 0 0.109571 0.096748 0 1.00998 0 +H H44 1 0.97433743 0.48384500 0.18374904 1 0 0.117862 0 0.966624 0 0 0.12673 0 1.026803 0 0 0.130145 0 1.026062 0 0.113711 0 0.111549 0.12424 0 1.027563 0 +H H45 1 0.52566416 0.01616522 0.68375327 1 0 0.117864 0 0.966436 0 0 0.126768 0 1.026599 0 0 0.130158 0 1.025884 0 0.11387 0 0.11156 0.124279 0 1.027361 0 +H H46 1 0.02565103 0.51614359 0.81625096 1 0 0.117953 0 0.966645 0 0 0.126815 0 1.026799 0 0 0.130224 0 1.026067 0 0.113601 0 0.111583 0.124325 0 1.02756 0 +H H47 1 0.47434480 0.98384764 0.31624865 1 0 0.117895 0 0.966573 0 0 0.126738 0 1.026752 0 0 0.130157 0 1.026007 0 0.113389 0 0.111557 0.124249 0 1.027514 0 +C C48 1 0.45305176 0.68893812 0.18457595 1 0 -0.43187 0 3.66287 0 0 -0.51008 0 3.900576 0 0 -0.516532 0 3.901979 0 -0.097138 0 -0.252539 -0.505328 0 3.89942 0 +C C49 1 0.04694353 0.81105766 0.68457711 1 0 -0.431969 0 3.662843 0 0 -0.510168 0 3.900538 0 0 -0.516621 0 3.90194 0 -0.097096 0 -0.252538 -0.505419 0 3.899384 0 +C C50 1 0.54694976 0.31106260 0.81542366 1 0 -0.431972 0 3.662774 0 0 -0.510203 0 3.900449 0 0 -0.516648 0 3.90186 0 -0.097142 0 -0.252585 -0.505451 0 3.899294 0 +C C51 1 0.95305713 0.18893852 0.31542366 1 0 -0.431942 0 3.662777 0 0 -0.51018 0 3.900495 0 0 -0.516633 0 3.901901 0 -0.097132 0 -0.252607 -0.505424 0 3.899338 0 +C C52 1 0.42305039 0.86883934 0.19709829 1 0 0.508021 0 3.677328 0 0 0.48607 0 3.955778 0 0 0.513803 0 3.957356 0 0.753483 0 0.142584 0.467499 0 3.954027 0 +C C53 1 0.07695279 0.63116099 0.69710176 1 0 0.508226 0 3.677303 0 0 0.486202 0 3.955766 0 0 0.513934 0 3.957342 0 0.753509 0 0.142556 0.467632 0 3.954018 0 +C C54 1 0.57695027 0.13115684 0.80290094 1 0 0.50813 0 3.677271 0 0 0.48621 0 3.955678 0 0 0.513944 0 3.957253 0 0.75354 0 0.142672 0.467639 0 3.95393 0 +C C55 1 0.92304938 0.36883822 0.30289901 1 0 0.508135 0 3.677344 0 0 0.486152 0 3.955822 0 0 0.513886 0 3.957398 0 0.753555 0 0.142557 0.467582 0 3.954074 0 +C C56 1 0.25282564 0.89544470 0.17475235 1 0 -0.337053 0 3.72768 0 0 -0.330703 0 3.982932 0 0 -0.353975 0 4.007683 0 -0.002396 0 -0.06315 -0.315222 0 3.965915 0 +C C57 1 0.24718272 0.60456322 0.67475697 1 0 -0.337221 0 3.727719 0 0 -0.330696 0 3.982868 0 0 -0.353967 0 4.007619 0 -0.001964 0 -0.063142 -0.31522 0 3.965852 0 +C C58 1 0.74717632 0.10454845 0.82524804 1 0 -0.337278 0 3.727746 0 0 -0.330927 0 3.983022 0 0 -0.354199 0 4.007772 0 -0.00235 0 -0.063318 -0.315448 0 3.966007 0 +C C59 1 0.75282323 0.39544358 0.32524457 1 0 -0.337205 0 3.72758 0 0 -0.33079 0 3.982896 0 0 -0.354062 0 4.007647 0 -0.001744 0 -0.063172 -0.315313 0 3.965881 0 +C C60 1 0.22569140 0.06108328 0.19042829 1 0 0.476863 0 3.657728 0 0 0.456702 0 3.932413 0 0 0.481628 0 3.938333 0 0.617848 0 0.133831 0.440026 0 3.927833 0 +C C61 1 0.27431331 0.43891936 0.69043137 1 0 0.476934 0 3.657481 0 0 0.456677 0 3.932223 0 0 0.481601 0 3.938148 0 0.617801 0 0.133881 0.440003 0 3.927644 0 +C C62 1 0.77430343 0.93890683 0.80957094 1 0 0.476989 0 3.657527 0 0 0.456788 0 3.932273 0 0 0.481711 0 3.938201 0 0.617623 0 0.133972 0.440114 0 3.927694 0 +C C63 1 0.72570052 0.56109198 0.30956902 1 0 0.477031 0 3.657399 0 0 0.456799 0 3.932183 0 0 0.48172 0 3.938108 0 0.617359 0 0.133939 0.440124 0 3.927608 0 +C C64 1 0.04937197 0.09981217 0.17303921 1 0 -0.413979 0 3.665538 0 0 -0.492571 0 3.898887 0 0 -0.498268 0 3.902414 0 -0.050519 0 -0.246863 -0.488398 0 3.896333 0 +C C65 1 0.45062927 0.40019199 0.67303959 1 0 -0.414086 0 3.665593 0 0 -0.492666 0 3.898906 0 0 -0.498377 0 3.902418 0 -0.050646 0 -0.246894 -0.488498 0 3.896357 0 +C C66 1 0.95062221 0.90017946 0.82696195 1 0 -0.414033 0 3.665725 0 0 -0.492676 0 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+C C79 1 0.46031401 0.19006534 0.45038014 1 0 0.109743 0 3.712734 0 0 0.074572 0 3.968423 0 0 0.082555 0 3.987189 0 0.349587 0 0.031792 0.069359 0 3.955885 0 +C C80 1 0.84064063 0.42157424 0.10785973 1 0 0.136168 0 3.681281 0 0 0.098697 0 3.933099 0 0 0.108464 0 3.950053 0 0.426371 0 0.044605 0.092242 0 3.921806 0 +C C81 1 0.65935026 0.07843143 0.60786088 1 0 0.136258 0 3.681279 0 0 0.0988 0 3.93312 0 0 0.108575 0 3.950058 0 0.426691 0 0.044609 0.092342 0 3.921834 0 +C C82 1 0.15934728 0.57841890 0.89214143 1 0 0.136075 0 3.681392 0 0 0.098701 0 3.933176 0 0 0.108469 0 3.950128 0 0.426243 0 0.044516 0.092242 0 3.92189 0 +C C83 1 0.34064866 0.92157536 0.39213835 1 0 0.13622 0 3.681096 0 0 0.098741 0 3.932937 0 0 0.108515 0 3.949882 0 0.426744 0 0.044567 0.092285 0 3.921649 0 +C C84 1 0.97571394 0.54674514 0.14585619 1 0 -0.148644 0 3.660538 0 0 -0.165599 0 3.904695 0 0 -0.173762 0 3.923672 0 0.034427 0 -0.0766 -0.160504 0 3.892252 0 +C C85 1 0.52429034 0.95326278 0.64586042 1 0 -0.148679 0 3.660082 0 0 -0.165658 0 3.904267 0 0 -0.173802 0 3.923256 0 0.03399 0 -0.076661 -0.160566 0 3.891827 0 +C C86 1 0.02428381 0.45324801 0.85414304 1 0 -0.14881 0 3.660734 0 0 -0.165713 0 3.904785 0 0 -0.173874 0 3.923767 0 0.03458 0 -0.076642 -0.160618 0 3.892345 0 +C C87 1 0.47571301 0.04675008 0.35413958 1 0 -0.148802 0 3.660496 0 0 -0.165634 0 3.904616 0 0 -0.173802 0 3.92359 0 0.034589 0 -0.076636 -0.160536 0 3.892168 0 +N N88 1 0.83415701 0.49252438 0.06054152 1 0 -0.271195 0 3.357037 0 0 -0.17562 0 3.613111 0 0 -0.200428 0 3.639057 0 -1.193875 0 -0.310918 -0.159149 0 3.595371 0 +N N89 1 0.66584501 0.00747825 0.56054383 1 0 -0.271353 0 3.35715 0 0 -0.175788 0 3.61324 0 0 -0.200595 0 3.639176 0 -1.194101 0 -0.31094 -0.159319 0 3.595507 0 +N N90 1 0.16584008 0.50747028 0.93945887 1 0 -0.271059 0 3.357139 0 0 -0.175662 0 3.613321 0 0 -0.200472 0 3.639265 0 -1.193789 0 -0.310894 -0.159191 0 3.595584 0 +N N91 1 0.33415261 0.99253157 0.43945578 1 0 -0.271315 0 3.357173 0 0 -0.175807 0 3.613301 0 0 -0.200613 0 3.63923 0 -1.1941 0 -0.310897 -0.159336 0 3.595564 0 +Cl Cl92 1 0.69052192 0.61987005 0.93779194 1 0 -0.526401 0 0.987193 0 0 -0.471778 0 1.262562 0 0 -0.491749 0 1.245956 0 -0.595001 0 -0.287929 -0.457244 0 1.27369 0 +Cl Cl93 1 0.80946097 0.88012876 0.43779194 1 0 -0.526413 0 0.987205 0 0 -0.471778 0 1.262526 0 0 -0.491752 0 1.245936 0 -0.595 0 -0.287934 -0.457257 0 1.273673 0 +Cl Cl94 1 0.30946157 0.38011702 0.06220998 1 0 -0.526412 0 0.987196 0 0 -0.471768 0 1.262511 0 0 -0.49174 0 1.245909 0 -0.595009 0 -0.287924 -0.457246 0 1.273667 0 +Cl Cl95 1 0.19054302 0.11988258 0.56220729 1 0 -0.526401 0 0.987176 0 0 -0.471777 0 1.262502 0 0 -0.491753 0 1.245913 0 -0.594964 0 -0.287942 -0.457249 0 1.27364 0 +Cl Cl96 1 0.34678568 0.04043353 0.94683177 1 0 -0.439726 0 1.063813 0 0 -0.37449 0 1.348681 0 0 -0.395079 0 1.333189 0 -0.480188 0 -0.238089 -0.360326 0 1.359089 0 +Cl Cl97 1 0.15320692 0.45956456 0.44683100 1 0 -0.439761 0 1.063753 0 0 -0.37452 0 1.348583 0 0 -0.395108 0 1.333087 0 -0.480229 0 -0.238098 -0.360351 0 1.35898 0 +Cl Cl98 1 0.65320428 0.95955810 0.05317054 1 0 -0.439747 0 1.063785 0 0 -0.374489 0 1.348586 0 0 -0.39508 0 1.333103 0 -0.480218 0 -0.238086 -0.360344 0 1.359035 0 +Cl Cl99 1 0.84679211 0.54044527 0.55316823 1 0 -0.439763 0 1.063815 0 0 -0.374517 0 1.348642 0 0 -0.395106 0 1.333149 0 -0.480264 0 -0.238102 -0.360353 0 1.359048 0 +O O100 1 0.55261663 0.00072341 0.22879680 1 0 -0.536194 0 1.978165 0 0 -0.480695 0 2.191907 0 0 -0.504809 0 2.186563 0 -1.133121 0 -0.288729 -0.464135 0 2.195127 0 +O O101 1 0.94738669 0.49927620 0.72879911 1 0 -0.536209 0 1.978231 0 0 -0.480683 0 2.192006 0 0 -0.504796 0 2.186661 0 -1.133282 0 -0.288683 -0.464124 0 2.195226 0 +O O102 1 0.44738413 0.99927580 0.77120089 1 0 -0.53623 0 1.978154 0 0 -0.480742 0 2.191889 0 0 -0.504854 0 2.18654 0 -1.133178 0 -0.288759 -0.464183 0 2.195112 0 +O O103 1 0.05261602 0.50071846 0.27120051 1 0 -0.536206 0 1.978287 0 0 -0.480685 0 2.192011 0 0 -0.504798 0 2.186667 0 -1.133232 0 -0.28868 -0.464127 0 2.195233 0 +O O104 1 0.35880472 0.19407821 0.22373440 1 0 -0.482242 0 2.07016 0 0 -0.425257 0 2.276086 0 0 -0.449034 0 2.268487 0 -1.145106 0 -0.312562 -0.408867 0 2.280701 0 +O O105 1 0.14119556 0.30591837 0.72373710 1 0 -0.482242 0 2.070072 0 0 -0.425219 0 2.276049 0 0 -0.448997 0 2.268451 0 -1.145139 0 -0.312573 -0.408829 0 2.280663 0 +O O106 1 0.64119022 0.80591494 0.77626444 1 0 -0.482182 0 2.070101 0 0 -0.42519 0 2.276044 0 0 -0.44897 0 2.268453 0 -1.145021 0 -0.312541 -0.4088 0 2.280657 0 +O O107 1 0.85881946 0.69408691 0.27626175 1 0 -0.482287 0 2.070055 0 0 -0.425278 0 2.275968 0 0 -0.449067 0 2.268402 0 -1.14506 0 -0.312565 -0.408888 0 2.280586 0 diff --git a/qmof_database/relaxed_structures/qmof-b8f1e30.cif b/qmof_database/relaxed_structures/qmof-b8f1e30.cif new file mode 100644 index 0000000000000000000000000000000000000000..5b851775d124340506314b5f118834989eb9b942 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-b8f1e30.cif @@ -0,0 +1,80 @@ +# generated using pymatgen +data_HgH3C3S2N2Cl +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.07287512 +_cell_length_b 10.18489467 +_cell_length_c 17.79841612 +_cell_angle_alpha 90.00103748 +_cell_angle_beta 90.00072297 +_cell_angle_gamma 90.00003930 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural HgH3C3S2N2Cl +_chemical_formula_sum 'Hg4 H12 C12 S8 N8 Cl4' +_cell_volume 738.31041017 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Hg Hg0 1 0.19512404 0.00502010 0.05539402 1 0 0.484332 0.516039 0 2.565078 0 +Hg Hg1 1 0.80486897 0.50502164 0.94460703 1 0 0.484337 0.516008 0 2.565084 0 +Hg Hg2 1 0.30487277 0.00501911 0.55538530 1 0 0.484358 0.516054 0 2.565386 0 +Hg Hg3 1 0.69512024 0.50502066 0.44461237 1 0 0.484351 0.516009 0 2.565215 0 +H H4 1 0.17599155 0.31073394 0.76655494 1 0 0.089188 0.148661 0 1.021109 0 +H H5 1 0.82399683 0.81072305 0.23344257 1 0 0.089186 0.148664 0 1.021076 0 +H H6 1 0.32397476 0.31074383 0.26656292 1 0 0.089125 0.148533 0 1.021094 0 +H H7 1 0.67603326 0.81073772 0.73343627 1 0 0.089178 0.14862 0 1.021263 0 +H H8 1 0.52376160 0.27901066 0.70987048 1 0 0.081115 0.149327 0 1.032178 0 +H H9 1 0.47623658 0.77901220 0.29012782 1 0 0.081114 0.149337 0 1.032255 0 +H H10 1 0.97626924 0.27901766 0.20987388 1 0 0.081154 0.149343 0 1.032255 0 +H H11 1 0.02374612 0.77902484 0.79012161 1 0 0.081188 0.149359 0 1.032238 0 +H H12 1 0.52503270 0.41475190 0.77415894 1 0 0.079018 0.127749 0 1.077755 0 +H H13 1 0.47495577 0.91475339 0.22584752 1 0 0.079026 0.127789 0 1.077794 0 +H H14 1 0.97494758 0.41477068 0.27416795 1 0 0.079006 0.127775 0 1.077617 0 +H H15 1 0.02506790 0.91475425 0.72583402 1 0 0.079006 0.127677 0 1.077813 0 +C C16 1 0.76312593 0.06136411 0.91248043 1 0 0.09481 0.079202 0 4.186006 0 +C C17 1 0.23684750 0.56135037 0.08752008 1 0 0.094678 0.079077 0 4.186517 0 +C C18 1 0.73681211 0.06137002 0.41247860 1 0 0.094822 0.079188 0 4.186192 0 +C C19 1 0.26318832 0.56135820 0.58751854 1 0 0.094708 0.079153 0 4.186209 0 +C C20 1 0.58193726 0.22980138 0.82617336 1 0 0.126303 0.225868 0 3.956108 0 +C C21 1 0.41806087 0.72980711 0.17382611 1 0 0.126399 0.225912 0 3.955959 0 +C C22 1 0.91805292 0.22980344 0.32617152 1 0 0.126295 0.225857 0 3.955846 0 +C C23 1 0.08196239 0.72981486 0.67382402 1 0 0.126466 0.226032 0 3.955558 0 +C C24 1 0.44512082 0.31322885 0.76552718 1 0 -0.254716 -0.464259 0 3.98342 0 +C C25 1 0.55487984 0.81323556 0.23447485 1 0 -0.254747 -0.464315 0 3.983631 0 +C C26 1 0.05485281 0.31325041 0.26553153 1 0 -0.254746 -0.464188 0 3.983219 0 +C C27 1 0.94512575 0.81325426 0.73447274 1 0 -0.254839 -0.464144 0 3.983554 0 +S S28 1 0.53588135 0.06089344 0.82958394 1 0 0.120849 0.131574 0 2.774926 0 +S S29 1 0.46412399 0.56089025 0.17041994 1 0 0.120721 0.131396 0 2.77463 0 +S S30 1 0.96413341 0.06089749 0.32958618 1 0 0.120768 0.131533 0 2.774534 0 +S S31 1 0.03587930 0.56089504 0.67041939 1 0 0.120698 0.131356 0 2.774298 0 +S S32 1 0.84732357 0.91584399 0.95904312 1 0 -0.116362 -0.178164 0 2.698588 0 +S S33 1 0.15269191 0.41584690 0.04095606 1 0 -0.116269 -0.178038 0 2.698975 0 +S S34 1 0.65264958 0.91584791 0.45903653 1 0 -0.116351 -0.178109 0 2.698794 0 +S S35 1 0.34730698 0.41584396 0.54095927 1 0 -0.116291 -0.178036 0 2.698819 0 +N N36 1 0.85832706 0.18039660 0.93244197 1 0 -0.239498 -0.214206 0 3.356465 0 +N N37 1 0.14169067 0.68038122 0.06756878 1 0 -0.239377 -0.214117 0 3.356912 0 +N N38 1 0.64165141 0.18039659 0.43243928 1 0 -0.239451 -0.214166 0 3.357089 0 +N N39 1 0.35835159 0.68038418 0.56756473 1 0 -0.23943 -0.214131 0 3.356922 0 +N N40 1 0.75364302 0.27416212 0.88337895 1 0 -0.218241 -0.170128 0 3.42236 0 +N N41 1 0.24636497 0.77416796 0.11661706 1 0 -0.218279 -0.170081 0 3.422307 0 +N N42 1 0.74637227 0.27417786 0.38338894 1 0 -0.218171 -0.170111 0 3.422242 0 +N N43 1 0.25366027 0.77417774 0.61660762 1 0 -0.218246 -0.170257 0 3.42221 0 +Cl Cl44 1 0.55567247 0.12381893 0.13553603 1 0 -0.246793 -0.351668 0 1.415807 0 +Cl Cl45 1 0.44434521 0.62381977 0.86446739 1 0 -0.246796 -0.351638 0 1.415799 0 +Cl Cl46 1 0.94434210 0.12382192 0.63552212 1 0 -0.246808 -0.351679 0 1.415837 0 +Cl Cl47 1 0.05564366 0.62382071 0.36447455 1 0 -0.246794 -0.351656 0 1.415813 0 diff --git a/qmof_database/relaxed_structures/qmof-b94b0e1.cif b/qmof_database/relaxed_structures/qmof-b94b0e1.cif new file mode 100644 index 0000000000000000000000000000000000000000..b8d2c2b235c567b5cb042625b61ab6c15923fde9 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-b94b0e1.cif @@ -0,0 +1,123 @@ +# generated using pymatgen +data_CdH4C8(SN2)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.12367098 +_cell_length_b 10.06973712 +_cell_length_c 15.22557783 +_cell_angle_alpha 106.80957539 +_cell_angle_beta 90.00387182 +_cell_angle_gamma 113.77811265 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH4C8(SN2)2 +_chemical_formula_sum 'Cd4 H16 C32 S8 N16' +_cell_volume 1081.35462662 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cd Cd0 1 0.77991449 0.75259399 0.82422460 1 0 0.967361 0 1.982443 0 0 0.797973 0 2.448315 0 0 0.842048 0 2.411695 0 0 0.720336 0.767256 0 2.472999 0 +Cd Cd1 1 0.97254189 0.75219294 0.32416075 1 0 0.967703 0 1.981442 0 0 0.79794 0 2.447846 0 0 0.842027 0 2.411237 0 0 0.720296 0.767229 0 2.472481 0 +Cd Cd2 1 0.22008197 0.24740255 0.17577392 1 0 0.967452 0 1.982393 0 0 0.798059 0 2.448283 0 0 0.842134 0 2.411661 0 0 0.720371 0.767339 0 2.472966 0 +Cd Cd3 1 0.02745268 0.24780474 0.67584193 1 0 0.96768 0 1.98143 0 0 0.797896 0 2.447874 0 0 0.841999 0 2.411238 0 0 0.720274 0.767183 0 2.47251 0 +H H4 1 0.23957795 0.00392502 0.50661263 1 0 0.084542 0 0.982133 0 0 0.086171 0 1.058285 0 0 0.088713 0 1.056378 0 0 0.106606 0.08428 0 1.05975 0 +H H5 1 0.76431269 0.00420377 0.00671542 1 0 0.083691 0 0.983512 0 0 0.085862 0 1.059252 0 0 0.088336 0 1.057414 0 0 0.106407 0.084074 0 1.060558 0 +H H6 1 0.76041455 0.99607838 0.49338851 1 0 0.084473 0 0.982262 0 0 0.086118 0 1.058381 0 0 0.088666 0 1.05647 0 0 0.106597 0.084239 0 1.059817 0 +H H7 1 0.23568074 0.99579161 0.99328288 1 0 0.083744 0 0.983459 0 0 0.085862 0 1.05924 0 0 0.088345 0 1.057384 0 0 0.106396 0.084069 0 1.060559 0 +H H8 1 0.43327839 0.03001883 0.64398947 1 0 0.121323 0 0.945892 0 0 0.12937 0 1.006839 0 0 0.132289 0 1.006529 0 0 0.113675 0.127272 0 1.007209 0 +H H9 1 0.59652932 0.03003767 0.14403331 1 0 0.121001 0 0.946495 0 0 0.129269 0 1.007148 0 0 0.132136 0 1.006911 0 0 0.113648 0.127205 0 1.007483 0 +H H10 1 0.56671402 0.96998686 0.35601342 1 0 0.121353 0 0.945852 0 0 0.129412 0 1.006792 0 0 0.132321 0 1.006493 0 0 0.1137 0.127312 0 1.007164 0 +H H11 1 0.40346287 0.96995771 0.85596302 1 0 0.12101 0 0.946554 0 0 0.129277 0 1.007196 0 0 0.132144 0 1.006961 0 0 0.113656 0.127216 0 1.007528 0 +H H12 1 0.27852953 0.54116340 0.53415629 1 0 0.113531 0 0.969574 0 0 0.114867 0 1.045144 0 0 0.118344 0 1.044086 0 0 0.103267 0.112371 0 1.046034 0 +H H13 1 0.26275432 0.54116026 0.03397549 1 0 0.113101 0 0.969628 0 0 0.114712 0 1.044875 0 0 0.118133 0 1.043903 0 0 0.10315 0.112254 0 1.045703 0 +H H14 1 0.72149765 0.45885028 0.46584221 1 0 0.113527 0 0.969513 0 0 0.114825 0 1.045164 0 0 0.118307 0 1.044105 0 0 0.103248 0.112333 0 1.046043 0 +H H15 1 0.73724271 0.45883742 0.96602456 1 0 0.113091 0 0.969673 0 0 0.114702 0 1.04491 0 0 0.118123 0 1.043939 0 0 0.103151 0.112241 0 1.045746 0 +H H16 1 0.08896300 0.53754721 0.40231990 1 0 0.085568 0 0.978425 0 0 0.091933 0 1.046794 0 0 0.094129 0 1.045426 0 0 0.10659 0.090316 0 1.047833 0 +H H17 1 0.44882600 0.53781289 0.90216972 1 0 0.085464 0 0.979272 0 0 0.091967 0 1.04728 0 0 0.094136 0 1.045935 0 0 0.106822 0.090379 0 1.048311 0 +H H18 1 0.91105289 0.46245618 0.59767665 1 0 0.085642 0 0.978496 0 0 0.091978 0 1.046871 0 0 0.094161 0 1.045542 0 0 0.106595 0.090383 0 1.047895 0 +H H19 1 0.55117605 0.46218251 0.09783187 1 0 0.085461 0 0.979223 0 0 0.091988 0 1.047232 0 0 0.094159 0 1.045886 0 0 0.106812 0.090401 0 1.048263 0 +C C20 1 0.47355976 0.42113306 0.68884673 1 0 0.311641 0 3.982413 0 0 0.292062 0 4.283221 0 0 0.314486 0 4.29621 0 0 0.14528 0.276807 0 4.274029 0 +C C21 1 0.94754473 0.42070893 0.18883386 1 0 0.310076 0 3.983606 0 0 0.290477 0 4.284603 0 0 0.312908 0 4.29762 0 0 0.144359 0.275214 0 4.275403 0 +C C22 1 0.52644808 0.57887148 0.31115332 1 0 0.31175 0 3.982064 0 0 0.292177 0 4.282878 0 0 0.314606 0 4.295868 0 0 0.145298 0.276916 0 4.273687 0 +C C23 1 0.05245361 0.57928645 0.81116379 1 0 0.310242 0 3.983624 0 0 0.290652 0 4.284588 0 0 0.313077 0 4.297593 0 0 0.144456 0.275397 0 4.27539 0 +C C24 1 0.03604954 0.11825480 0.85801924 1 0 0.308961 0 4.005119 0 0 0.287896 0 4.30523 0 0 0.310505 0 4.320128 0 0 0.145561 0.272514 0 4.294722 0 +C C25 1 0.08151747 0.11770477 0.35777738 1 0 0.309433 0 4.003415 0 0 0.288329 0 4.303511 0 0 0.31094 0 4.318358 0 0 0.145363 0.272942 0 4.293026 0 +C C26 1 0.96394200 0.88174175 0.14198585 1 0 0.308894 0 4.004897 0 0 0.287832 0 4.30501 0 0 0.310445 0 4.319912 0 0 0.14556 0.272447 0 4.294498 0 +C C27 1 0.91847832 0.88229290 0.64221807 1 0 0.309457 0 4.003595 0 0 0.288344 0 4.30369 0 0 0.310952 0 4.318536 0 0 0.145354 0.272959 0 4.293206 0 +C C28 1 0.46802775 0.79324088 0.67878556 1 0 0.330222 0 3.656397 0 0 0.31058 0 3.918227 0 0 0.32406 0 3.933379 0 0 0.225115 0.301364 0 3.908076 0 +C C29 1 0.32500130 0.79303404 0.17864984 1 0 0.33011 0 3.65579 0 0 0.310779 0 3.917808 0 0 0.324278 0 3.93298 0 0 0.225449 0.301545 0 3.907658 0 +C C30 1 0.53198010 0.20676366 0.32121711 1 0 0.330372 0 3.655964 0 0 0.310712 0 3.917777 0 0 0.324194 0 3.93293 0 0 0.225104 0.301496 0 3.907625 0 +C C31 1 0.67499031 0.20696020 0.82134628 1 0 0.330279 0 3.655756 0 0 0.310918 0 3.917746 0 0 0.324417 0 3.932914 0 0 0.22546 0.301687 0 3.907599 0 +C C32 1 0.25233819 0.90497379 0.51582347 1 0 0.135345 0 3.688429 0 0 0.104878 0 3.94263 0 0 0.110428 0 3.961278 0 0 0.05095 0.101245 0 3.930044 0 +C C33 1 0.65256043 0.90518889 0.01583057 1 0 0.136206 0 3.689749 0 0 0.105194 0 3.944072 0 0 0.110798 0 3.962723 0 0 0.051104 0.101515 0 3.931463 0 +C C34 1 0.74766464 0.09503304 0.48417898 1 0 0.135441 0 3.688362 0 0 0.104992 0 3.942544 0 0 0.110537 0 3.961188 0 0 0.051015 0.101362 0 3.92996 0 +C C35 1 0.34743242 0.09480536 0.98416883 1 0 0.136221 0 3.689605 0 0 0.105248 0 3.943926 0 0 0.110852 0 3.962579 0 0 0.05111 0.101565 0 3.931317 0 +C C36 1 0.35991544 0.91904235 0.59188992 1 0 -0.119575 0 3.663919 0 0 -0.140524 0 3.908441 0 0 -0.146128 0 3.928263 0 0 -0.063444 -0.136893 0 3.895201 0 +C C37 1 0.55907111 0.91909034 0.09191497 1 0 -0.120349 0 3.663233 0 0 -0.141247 0 3.908638 0 0 -0.14678 0 3.928451 0 0 -0.063894 -0.137684 0 3.895415 0 +C C38 1 0.64008256 0.08096220 0.40811341 1 0 -0.119536 0 3.663948 0 0 -0.140512 0 3.908423 0 0 -0.146104 0 3.928249 0 0 -0.063458 -0.136882 0 3.895183 0 +C C39 1 0.44092477 0.08090505 0.90808399 1 0 -0.120293 0 3.663181 0 0 -0.141214 0 3.90853 0 0 -0.146748 0 3.928342 0 0 -0.06385 -0.137652 0 3.895305 0 +C C40 1 0.36842431 0.78638211 0.59951884 1 0 0.069427 0 3.853816 0 0 0.086617 0 4.083465 0 0 0.088 0 4.102345 0 0 0.025877 0.085797 0 4.070807 0 +C C41 1 0.41783265 0.78635919 0.09941420 1 0 0.070389 0 3.853099 0 0 0.086696 0 4.084098 0 0 0.088018 0 4.10312 0 0 0.025817 0.085923 0 4.071338 0 +C C42 1 0.63158345 0.21362472 0.40048361 1 0 0.069318 0 3.853942 0 0 0.086574 0 4.083511 0 0 0.087954 0 4.102394 0 0 0.025924 0.085755 0 4.07085 0 +C C43 1 0.58215963 0.21363391 0.90058433 1 0 0.070163 0 3.853098 0 0 0.08657 0 4.083989 0 0 0.087895 0 4.103007 0 0 0.025722 0.085794 0 4.071229 0 +C C44 1 0.27279285 0.64570632 0.53046190 1 0 -0.118855 0 3.674715 0 0 -0.140364 0 3.924042 0 0 -0.145763 0 3.943288 0 0 -0.064816 -0.136922 0 3.911296 0 +C C45 1 0.37292882 0.64577072 0.03029331 1 0 -0.117891 0 3.672411 0 0 -0.139381 0 3.921933 0 0 -0.144705 0 3.941173 0 0 -0.064648 -0.136008 0 3.909227 0 +C C46 1 0.72722836 0.35430278 0.46953704 1 0 -0.118759 0 3.67477 0 0 -0.140277 0 3.924061 0 0 -0.145667 0 3.943273 0 0 -0.064778 -0.136839 0 3.911337 0 +C C47 1 0.62707133 0.35422581 0.96970455 1 0 -0.117872 0 3.672483 0 0 -0.139378 0 3.922005 0 0 -0.144702 0 3.941247 0 0 -0.064629 -0.136001 0 3.909297 0 +C C48 1 0.16799011 0.64356798 0.45751637 1 0 0.134695 0 3.683064 0 0 0.103081 0 3.936782 0 0 0.108832 0 3.955005 0 0 0.050825 0.099308 0 3.92453 0 +C C49 1 0.47569327 0.64377718 0.95737294 1 0 0.133478 0 3.681995 0 0 0.102143 0 3.935634 0 0 0.107917 0 3.95383 0 0 0.050234 0.098329 0 3.923368 0 +C C50 1 0.83202077 0.35643770 0.54248323 1 0 0.134587 0 3.683215 0 0 0.103037 0 3.936894 0 0 0.108785 0 3.955117 0 0 0.050793 0.09924 0 3.924627 0 +C C51 1 0.52430754 0.35621821 0.04262536 1 0 0.133511 0 3.681835 0 0 0.1021 0 3.935543 0 0 0.107875 0 3.953735 0 0 0.050232 0.098287 0 3.923272 0 +S S52 1 0.33331009 0.31307817 0.59362788 1 0 -0.326168 0 2.151706 0 0 -0.28973 0 2.47355 0 0 -0.308102 0 2.467402 0 0 -0.133357 -0.276718 0 2.477414 0 +S S53 1 0.97977119 0.31289522 0.09351741 1 0 -0.325571 0 2.152918 0 0 -0.289428 0 2.475358 0 0 -0.307799 0 2.469215 0 0 -0.133258 -0.276423 0 2.479227 0 +S S54 1 0.66668597 0.68691265 0.40637481 1 0 -0.326115 0 2.151763 0 0 -0.289689 0 2.473625 0 0 -0.308058 0 2.467482 0 0 -0.133328 -0.276679 0 2.477486 0 +S S55 1 0.02022541 0.68711391 0.90648745 1 0 -0.325666 0 2.15245 0 0 -0.289531 0 2.474885 0 0 -0.307906 0 2.46874 0 0 -0.133239 -0.276523 0 2.478755 0 +S S56 1 0.19115464 0.26112832 0.83349059 1 0 -0.3378 0 2.24878 0 0 -0.300823 0 2.577789 0 0 -0.322284 0 2.577313 0 0 -0.135931 -0.285611 0 2.577604 0 +S S57 1 0.06920279 0.26054794 0.33323550 1 0 -0.33791 0 2.249398 0 0 -0.300946 0 2.578477 0 0 -0.322396 0 2.577974 0 0 -0.135679 -0.285804 0 2.578445 0 +S S58 1 0.80883746 0.73886936 0.16651078 1 0 -0.337767 0 2.24897 0 0 -0.300807 0 2.577994 0 0 -0.322261 0 2.57751 0 0 -0.13595 -0.285593 0 2.577807 0 +S S59 1 0.93080334 0.73945317 0.66676587 1 0 -0.337981 0 2.24922 0 0 -0.301008 0 2.578284 0 0 -0.322453 0 2.577782 0 0 -0.135688 -0.28587 0 2.578259 0 +N N60 1 0.57633801 0.49838663 0.75761687 1 0 -0.534537 0 2.855836 0 0 -0.481053 0 3.124803 0 0 -0.501875 0 3.131944 0 0 -0.393677 -0.466768 0 3.119744 0 +N N61 1 0.92212952 0.49798184 0.25765475 1 0 -0.53342 0 2.855516 0 0 -0.479787 0 3.124346 0 0 -0.50063 0 3.131534 0 0 -0.39289 -0.465499 0 3.119268 0 +N N62 1 0.42366098 0.50160760 0.24237465 1 0 -0.534703 0 2.855423 0 0 -0.481215 0 3.124384 0 0 -0.502041 0 3.131525 0 0 -0.393713 -0.466929 0 3.119334 0 +N N63 1 0.07786339 0.50202730 0.74235602 1 0 -0.533519 0 2.856043 0 0 -0.47989 0 3.12487 0 0 -0.500721 0 3.132041 0 0 -0.393005 -0.465608 0 3.119803 0 +N N64 1 0.92581665 0.01542662 0.87813281 1 0 -0.536079 0 2.872995 0 0 -0.480097 0 3.147622 0 0 -0.501439 0 3.154265 0 0 -0.393214 -0.465432 0 3.142884 0 +N N65 1 0.08891670 0.01495874 0.37802682 1 0 -0.536472 0 2.872127 0 0 -0.480396 0 3.146792 0 0 -0.501755 0 3.153399 0 0 -0.393044 -0.465708 0 3.142065 0 +N N66 1 0.07418636 0.98457563 0.12186614 1 0 -0.536105 0 2.872606 0 0 -0.480118 0 3.147233 0 0 -0.501465 0 3.153879 0 0 -0.393231 -0.465449 0 3.142493 0 +N N67 1 0.91107756 0.98503093 0.62197040 1 0 -0.536424 0 2.872429 0 0 -0.480341 0 3.147098 0 0 -0.501701 0 3.153707 0 0 -0.393035 -0.465657 0 3.142369 0 +N N68 1 0.54535281 0.79894837 0.74512445 1 0 -0.390723 0 2.721643 0 0 -0.349659 0 2.971348 0 0 -0.36545 0 2.982933 0 0 -0.291404 -0.339057 0 2.963589 0 +N N69 1 0.25348924 0.79867901 0.24503536 1 0 -0.391013 0 2.719584 0 0 -0.349849 0 2.969157 0 0 -0.365636 0 2.98073 0 0 -0.291564 -0.339258 0 2.961412 0 +N N70 1 0.45465208 0.20105273 0.25487363 1 0 -0.390865 0 2.72121 0 0 -0.349805 0 2.970931 0 0 -0.3656 0 2.98252 0 0 -0.291414 -0.339202 0 2.963169 0 +N N71 1 0.74650295 0.20131638 0.75496360 1 0 -0.391093 0 2.719631 0 0 -0.349919 0 2.969219 0 0 -0.365709 0 2.980789 0 0 -0.291549 -0.339331 0 2.961477 0 +N N72 1 0.15706698 0.76983480 0.45064960 1 0 -0.298913 0 3.230342 0 0 -0.223076 0 3.489878 0 0 -0.240693 0 3.508764 0 0 -0.318155 -0.210987 0 3.476764 0 +N N73 1 0.61287144 0.77012186 0.95062139 1 0 -0.29797 0 3.230087 0 0 -0.222404 0 3.489971 0 0 -0.240008 0 3.508831 0 0 -0.317754 -0.210331 0 3.476911 0 +N N74 1 0.84293907 0.23016860 0.54935285 1 0 -0.298972 0 3.230229 0 0 -0.22319 0 3.4898 0 0 -0.240807 0 3.508681 0 0 -0.318232 -0.211102 0 3.476696 0 +N N75 1 0.38712814 0.22987353 0.04937823 1 0 -0.298022 0 3.229922 0 0 -0.222415 0 3.489788 0 0 -0.240019 0 3.50865 0 0 -0.317731 -0.210341 0 3.476726 0 diff --git a/qmof_database/relaxed_structures/qmof-bcab2b6.cif b/qmof_database/relaxed_structures/qmof-bcab2b6.cif new file mode 100644 index 0000000000000000000000000000000000000000..d59c6d6f234247531b79f493a766d1bb4eae7832 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-bcab2b6.cif @@ -0,0 +1,139 @@ +# generated using pymatgen +data_ZnH7C6SN3O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.66635826 +_cell_length_b 9.67311201 +_cell_length_c 11.84017520 +_cell_angle_alpha 90.00134447 +_cell_angle_beta 92.84204862 +_cell_angle_gamma 90.00022067 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH7C6SN3O5 +_chemical_formula_sum 'Zn4 H28 C24 S4 N12 O20' +_cell_volume 991.34878903 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.86414457 0.75164121 0.68523504 1 0 0.973774 0 1.901225 0 0 0.792827 0 2.34682 0 0 0.836203 0 2.29995 0 0 0.67679 0.762782 0 2.378509 0 +Zn Zn1 1 0.63585132 0.25164639 0.81476837 1 0 0.97375 0 1.901223 0 0 0.79282 0 2.346814 0 0 0.836202 0 2.299943 0 0 0.676786 0.762778 0 2.378504 0 +Zn Zn2 1 0.13585783 0.24835709 0.31476242 1 0 0.973714 0 1.901284 0 0 0.792781 0 2.346881 0 0 0.836158 0 2.300013 0 0 0.676808 0.762737 0 2.378569 0 +Zn Zn3 1 0.36414993 0.74835294 0.18522990 1 0 0.973683 0 1.901323 0 0 0.792754 0 2.346921 0 0 0.836137 0 2.300048 0 0 0.676767 0.76271 0 2.378611 0 +H H4 1 0.86948615 0.49361769 0.68189032 1 0 0.423116 0 0.878092 0 0 0.391153 0 0.942124 0 0 0.402982 0 0.924909 0 0 0.291196 0.383118 0 0.953631 0 +H H5 1 0.63050647 0.99362482 0.81811340 1 0 0.423142 0 0.878039 0 0 0.391177 0 0.942088 0 0 0.403005 0 0.924872 0 0 0.291223 0.383143 0 0.953593 0 +H H6 1 0.13051742 0.50637958 0.31811141 1 0 0.423135 0 0.878069 0 0 0.391177 0 0.942092 0 0 0.403005 0 0.924879 0 0 0.291215 0.383142 0 0.953599 0 +H H7 1 0.36949594 0.00637555 0.18188576 1 0 0.423155 0 0.878023 0 0 0.391193 0 0.942064 0 0 0.403021 0 0.924848 0 0 0.291224 0.383159 0 0.953569 0 +H H8 1 0.04532729 0.53400435 0.67047775 1 0 0.432356 0 0.846373 0 0 0.402139 0 0.918731 0 0 0.411569 0 0.904971 0 0 0.300122 0.395196 0 0.928914 0 +H H9 1 0.45466628 0.03401623 0.82953458 1 0 0.432399 0 0.846389 0 0 0.402209 0 0.918641 0 0 0.411637 0 0.904882 0 0 0.300166 0.395268 0 0.928821 0 +H H10 1 0.95467745 0.46599188 0.32952909 1 0 0.432384 0 0.846373 0 0 0.40218 0 0.918672 0 0 0.411608 0 0.904913 0 0 0.300129 0.395239 0 0.92885 0 +H H11 1 0.54533382 0.96598104 0.17046450 1 0 0.432334 0 0.846466 0 0 0.40215 0 0.918716 0 0 0.411579 0 0.904957 0 0 0.300141 0.395211 0 0.928892 0 +H H12 1 0.84830631 0.66205752 0.95366619 1 0 0.104711 0 0.927167 0 0 0.108714 0 0.991709 0 0 0.112062 0 0.98943 0 0 0.127149 0.106111 0 0.993662 0 +H H13 1 0.65168560 0.16206333 0.54633283 1 0 0.104732 0 0.927169 0 0 0.108741 0 0.99171 0 0 0.112098 0 0.989417 0 0 0.127148 0.106129 0 0.993667 0 +H H14 1 0.15168801 0.33795111 0.04633268 1 0 0.104736 0 0.927169 0 0 0.108731 0 0.991713 0 0 0.112089 0 0.989422 0 0 0.127145 0.106119 0 0.993675 0 +H H15 1 0.34831565 0.83794944 0.45366713 1 0 0.104765 0 0.927243 0 0 0.108764 0 0.991793 0 0 0.112118 0 0.989505 0 0 0.127157 0.10615 0 0.993754 0 +H H16 1 0.03707709 0.66296740 0.12452606 1 0 0.113469 0 0.957916 0 0 0.112865 0 1.031211 0 0 0.116964 0 1.027504 0 0 0.124734 0.10982 0 1.034004 0 +H H17 1 0.46291981 0.16297649 0.37546847 1 0 0.113462 0 0.957925 0 0 0.112888 0 1.031231 0 0 0.116993 0 1.02751 0 0 0.124712 0.109846 0 1.034016 0 +H H18 1 0.96291723 0.33703710 0.87547197 1 0 0.113535 0 0.957884 0 0 0.112905 0 1.031201 0 0 0.117004 0 1.027494 0 0 0.124756 0.109861 0 1.033994 0 +H H19 1 0.53708144 0.83703525 0.62452980 1 0 0.113517 0 0.957885 0 0 0.112886 0 1.031217 0 0 0.116987 0 1.027504 0 0 0.124767 0.109843 0 1.034005 0 +H H20 1 0.37702927 0.82948438 0.92871442 1 0 0.121571 0 0.91135 0 0 0.12766 0 0.973683 0 0 0.131663 0 0.970267 0 0 0.135932 0.124858 0 0.975995 0 +H H21 1 0.12296245 0.32949597 0.57128747 1 0 0.121535 0 0.911281 0 0 0.127607 0 0.973667 0 0 0.131605 0 0.970253 0 0 0.135917 0.124803 0 0.975979 0 +H H22 1 0.62297544 0.17050565 0.07128313 1 0 0.121596 0 0.911302 0 0 0.127679 0 0.973653 0 0 0.131681 0 0.970236 0 0 0.135965 0.124876 0 0.975968 0 +H H23 1 0.87702958 0.67050233 0.42871555 1 0 0.121663 0 0.911196 0 0 0.127676 0 0.973615 0 0 0.131674 0 0.970202 0 0 0.13595 0.124871 0 0.975927 0 +H H24 1 0.99638212 0.08016197 0.56938009 1 0 0.103713 0 0.939951 0 0 0.115677 0 1.005338 0 0 0.117292 0 1.00472 0 0 0.106188 0.114515 0 1.005759 0 +H H25 1 0.50361861 0.58016672 0.93062696 1 0 0.103635 0 0.94016 0 0 0.115638 0 1.005514 0 0 0.117234 0 1.004918 0 0 0.106145 0.114479 0 1.005938 0 +H H26 1 0.00361219 0.91983323 0.43061371 1 0 0.103727 0 0.939989 0 0 0.115655 0 1.005365 0 0 0.11728 0 1.004744 0 0 0.106189 0.114493 0 1.005786 0 +H H27 1 0.49638612 0.41983158 0.06937482 1 0 0.103703 0 0.940081 0 0 0.115644 0 1.005507 0 0 0.117275 0 1.004873 0 0 0.106153 0.114483 0 1.005932 0 +H H28 1 0.10131797 0.08373304 0.70152304 1 0 0.098292 0 0.96706 0 0 0.10641 0 1.039073 0 0 0.108636 0 1.037829 0 0 0.105737 0.104725 0 1.040166 0 +H H29 1 0.39867241 0.58373433 0.79848591 1 0 0.098305 0 0.967065 0 0 0.106441 0 1.039078 0 0 0.108669 0 1.037826 0 0 0.105751 0.104756 0 1.040172 0 +H H30 1 0.89868095 0.91626836 0.29846839 1 0 0.098334 0 0.967167 0 0 0.106409 0 1.039158 0 0 0.108638 0 1.037918 0 0 0.105716 0.104724 0 1.04025 0 +H H31 1 0.60132655 0.41626707 0.20151651 1 0 0.098266 0 0.967096 0 0 0.106416 0 1.039087 0 0 0.108642 0 1.037842 0 0 0.105727 0.10473 0 1.040182 0 +C C32 1 0.96768660 0.69523311 0.94790540 1 0 0.119238 0 3.621297 0 0 0.090215 0 3.878219 0 0 0.092778 0 3.892867 0 0 0.072386 0.088276 0 3.868802 0 +C C33 1 0.53230896 0.19523971 0.55209101 1 0 0.11921 0 3.621202 0 0 0.090188 0 3.878227 0 0 0.092755 0 3.892866 0 0 0.072398 0.088256 0 3.868811 0 +C C34 1 0.03230888 0.30477346 0.05209352 1 0 0.119113 0 3.621369 0 0 0.090089 0 3.87833 0 0 0.092645 0 3.892971 0 0 0.072363 0.088159 0 3.868914 0 +C C35 1 0.46769345 0.80477410 0.44790814 1 0 0.119089 0 3.621405 0 0 0.09004 0 3.878443 0 0 0.092603 0 3.893086 0 0 0.072322 0.088108 0 3.869027 0 +C C36 1 0.07109813 0.69715589 0.04186229 1 0 0.095074 0 3.616649 0 0 0.060553 0 3.87266 0 0 0.065525 0 3.887165 0 0 0.064881 0.057022 0 3.863276 0 +C C37 1 0.42889550 0.19716724 0.45813617 1 0 0.095182 0 3.61659 0 0 0.060589 0 3.872615 0 0 0.065565 0 3.887126 0 0 0.064969 0.057059 0 3.863224 0 +C C38 1 0.92889850 0.30284655 0.95813667 1 0 0.094991 0 3.616664 0 0 0.060523 0 3.872609 0 0 0.065496 0 3.887117 0 0 0.064848 0.056991 0 3.863226 0 +C C39 1 0.57110345 0.80284450 0.54186456 1 0 0.09515 0 3.616483 0 0 0.060683 0 3.87248 0 0 0.065659 0 3.886987 0 0 0.064929 0.05715 0 3.863094 0 +C C40 1 0.26001057 0.78892644 0.93261971 1 0 0.105546 0 3.61098 0 0 0.068689 0 3.859385 0 0 0.072911 0 3.87513 0 0 0.074488 0.065536 0 3.849711 0 +C C41 1 0.23997861 0.28893626 0.56738046 1 0 0.105793 0 3.610935 0 0 0.068811 0 3.859277 0 0 0.073042 0 3.875027 0 0 0.074531 0.065656 0 3.849599 0 +C C42 1 0.73998837 0.21107185 0.06737848 1 0 0.105496 0 3.611057 0 0 0.068612 0 3.859433 0 0 0.072841 0 3.875175 0 0 0.074421 0.065458 0 3.849759 0 +C C43 1 0.76001572 0.71106721 0.43262010 1 0 0.105573 0 3.610972 0 0 0.068737 0 3.859271 0 0 0.072963 0 3.875022 0 0 0.074495 0.065582 0 3.849594 0 +C C44 1 0.15656578 0.78298267 0.83862401 1 0 0.021042 0 3.657072 0 0 0.029677 0 3.912367 0 0 0.02808 0 3.930959 0 0 0.122123 0.030066 0 3.900957 0 +C C45 1 0.34342337 0.28298831 0.66137605 1 0 0.020828 0 3.657285 0 0 0.029844 0 3.912155 0 0 0.02825 0 3.930747 0 0 0.122248 0.030231 0 3.900746 0 +C C46 1 0.84343316 0.21701770 0.16137418 1 0 0.020815 0 3.657195 0 0 0.029547 0 3.912413 0 0 0.027944 0 3.931003 0 0 0.122045 0.029937 0 3.901 0 +C C47 1 0.65657327 0.71701620 0.33862544 1 0 0.020861 0 3.657248 0 0 0.029792 0 3.912175 0 0 0.028198 0 3.930766 0 0 0.122187 0.030181 0 3.900761 0 +C C48 1 0.01013651 0.02798590 0.65214831 1 0 -0.113592 0 3.711669 0 0 -0.166695 0 3.973658 0 0 -0.16657 0 3.980861 0 0 -0.084409 -0.166846 0 3.968653 0 +C C49 1 0.48986394 0.52799202 0.84785739 1 0 -0.113566 0 3.711662 0 0 -0.166711 0 3.973719 0 0 -0.166571 0 3.98092 0 0 -0.084378 -0.166859 0 3.968716 0 +C C50 1 0.98986357 0.97201137 0.34784570 1 0 -0.113763 0 3.712035 0 0 -0.166644 0 3.973699 0 0 -0.166545 0 3.980924 0 0 -0.084378 -0.166796 0 3.968695 0 +C C51 1 0.51013617 0.47200732 0.15214422 1 0 -0.113535 0 3.711631 0 0 -0.166658 0 3.973657 0 0 -0.166542 0 3.980846 0 0 -0.084352 -0.166806 0 3.968655 0 +C C52 1 0.86049508 0.05231854 0.71092048 1 0 0.683529 0 3.817417 0 0 0.631233 0 4.11853 0 0 0.664384 0 4.112036 0 0 0.213466 0.608783 0 4.122051 0 +C C53 1 0.63949970 0.55231866 0.78908161 1 0 0.683765 0 3.817037 0 0 0.63136 0 4.118319 0 0 0.664511 0 4.11182 0 0 0.213529 0.608906 0 4.121842 0 +C C54 1 0.13950386 0.94768079 0.28907603 1 0 0.683497 0 3.817566 0 0 0.631201 0 4.118631 0 0 0.664358 0 4.112141 0 0 0.213436 0.608748 0 4.122153 0 +C C55 1 0.36050156 0.44768171 0.21092004 1 0 0.68364 0 3.817184 0 0 0.631279 0 4.1184 0 0 0.66443 0 4.111906 0 0 0.213468 0.608826 0 4.121923 0 +S S56 1 0.20339055 0.82939699 0.69565003 1 0 1.141187 0 5.599735 0 0 1.049093 0 6.110269 0 0 1.093033 0 6.097719 0 0 0.531012 1.018894 0 6.11788 0 +S S57 1 0.29660232 0.32939933 0.80435105 1 0 1.141211 0 5.599684 0 0 1.049 0 6.11022 0 0 1.092938 0 6.097675 0 0 0.530878 1.018802 0 6.117831 0 +S S58 1 0.79661070 0.17060544 0.30434824 1 0 1.140969 0 5.599874 0 0 1.048864 0 6.110422 0 0 1.092806 0 6.097869 0 0 0.530934 1.018663 0 6.118033 0 +S S59 1 0.70339779 0.67059896 0.19565140 1 0 1.141278 0 5.599554 0 0 1.049094 0 6.110079 0 0 1.093031 0 6.097529 0 0 0.53091 1.018896 0 6.11769 0 +N N60 1 0.01179766 0.73751010 0.84710396 1 0 -0.263781 0 3.261105 0 0 -0.205168 0 3.517219 0 0 -0.215063 0 3.533166 0 0 -0.289942 -0.198417 0 3.506963 0 +N N61 1 0.48819354 0.23751496 0.65289361 1 0 -0.263827 0 3.260919 0 0 -0.205399 0 3.517054 0 0 -0.215308 0 3.533014 0 0 -0.290077 -0.198651 0 3.506797 0 +N N62 1 0.98820128 0.26249130 0.15289508 1 0 -0.263491 0 3.261026 0 0 -0.204964 0 3.517181 0 0 -0.214854 0 3.533129 0 0 -0.289884 -0.198214 0 3.506917 0 +N N63 1 0.51180425 0.76249264 0.34710539 1 0 -0.263705 0 3.26099 0 0 -0.205251 0 3.517137 0 0 -0.215152 0 3.533091 0 0 -0.290011 -0.198504 0 3.506877 0 +N N64 1 0.21574159 0.74422360 0.03341349 1 0 -0.241716 0 3.219927 0 0 -0.167535 0 3.482532 0 0 -0.181027 0 3.497492 0 0 -0.292706 -0.158601 0 3.472925 0 +N N65 1 0.28425116 0.24423573 0.46658668 1 0 -0.241839 0 3.219768 0 0 -0.167592 0 3.482401 0 0 -0.181101 0 3.497384 0 0 -0.292771 -0.158658 0 3.472788 0 +N N66 1 0.78425505 0.25577263 0.96658631 1 0 -0.241625 0 3.219921 0 0 -0.16743 0 3.482475 0 0 -0.180928 0 3.497441 0 0 -0.292633 -0.158497 0 3.47287 0 +N N67 1 0.71574779 0.75576878 0.53341574 1 0 -0.241803 0 3.219774 0 0 -0.167652 0 3.48238 0 0 -0.181155 0 3.497353 0 0 -0.292755 -0.158718 0 3.472771 0 +N N68 1 0.04774275 0.88170685 0.63626054 1 0 -0.645528 0 3.088749 0 0 -0.574129 0 3.402157 0 0 -0.599647 0 3.406394 0 0 -0.438859 -0.556423 0 3.39843 0 +N N69 1 0.45225390 0.38171040 0.86374844 1 0 -0.645616 0 3.088493 0 0 -0.574197 0 3.401929 0 0 -0.599717 0 3.406162 0 0 -0.43886 -0.556492 0 3.398208 0 +N N70 1 0.95225965 0.11829248 0.36373693 1 0 -0.645404 0 3.088754 0 0 -0.574067 0 3.40213 0 0 -0.599579 0 3.406376 0 0 -0.438843 -0.556362 0 3.398404 0 +N N71 1 0.54774620 0.61829100 0.13625233 1 0 -0.64567 0 3.088505 0 0 -0.57423 0 3.401906 0 0 -0.599749 0 3.40614 0 0 -0.438863 -0.556525 0 3.398187 0 +O O72 1 0.24661220 0.69801879 0.64645086 1 0 -0.594315 0 1.938679 0 0 -0.548876 0 2.176999 0 0 -0.570886 0 2.167775 0 0 -0.322168 -0.533101 0 2.182928 0 +O O73 1 0.25338225 0.19801929 0.85355029 1 0 -0.594216 0 1.938542 0 0 -0.548853 0 2.176948 0 0 -0.570852 0 2.167715 0 0 -0.322146 -0.533077 0 2.18288 0 +O O74 1 0.75339714 0.30198158 0.35354854 1 0 -0.594221 0 1.938827 0 0 -0.548811 0 2.177164 0 0 -0.570821 0 2.167947 0 0 -0.322188 -0.533036 0 2.183095 0 +O O75 1 0.74661670 0.80198521 0.14644959 1 0 -0.594261 0 1.938433 0 0 -0.548909 0 2.176817 0 0 -0.57091 0 2.167587 0 0 -0.322183 -0.533131 0 2.182748 0 +O O76 1 0.32385626 0.93491668 0.70839024 1 0 -0.628886 0 1.990665 0 0 -0.575907 0 2.238036 0 0 -0.597029 0 2.227516 0 0 -0.325465 -0.560827 0 2.245046 0 +O O77 1 0.17613838 0.43491928 0.79162052 1 0 -0.628921 0 1.990818 0 0 -0.575852 0 2.238187 0 0 -0.596976 0 2.227667 0 0 -0.325363 -0.560771 0 2.245198 0 +O O78 1 0.67613806 0.06508575 0.29161116 1 0 -0.628816 0 1.990617 0 0 -0.575847 0 2.238017 0 0 -0.596969 0 2.227496 0 0 -0.325404 -0.56077 0 2.245027 0 +O O79 1 0.82386173 0.56508729 0.20838278 1 0 -0.628894 0 1.99087 0 0 -0.575849 0 2.238251 0 0 -0.596971 0 2.227728 0 0 -0.325328 -0.560772 0 2.245262 0 +O O80 1 0.77887643 0.94838822 0.73798750 1 0 -0.630346 0 2.08196 0 0 -0.551421 0 2.319765 0 0 -0.579963 0 2.309072 0 0 -0.304678 -0.53156 0 2.32608 0 +O O81 1 0.72112055 0.44838909 0.76201550 1 0 -0.630398 0 2.08185 0 0 -0.551436 0 2.319693 0 0 -0.579981 0 2.309001 0 0 -0.304647 -0.531572 0 2.326008 0 +O O82 1 0.22112598 0.05161008 0.26201503 1 0 -0.630252 0 2.082009 0 0 -0.551352 0 2.319825 0 0 -0.579893 0 2.309129 0 0 -0.304628 -0.531491 0 2.32614 0 +O O83 1 0.27888185 0.55161025 0.23798281 1 0 -0.630335 0 2.081914 0 0 -0.551392 0 2.319744 0 0 -0.579935 0 2.309051 0 0 -0.304604 -0.53153 0 2.326058 0 +O O84 1 0.82511696 0.17740773 0.72778186 1 0 -0.614877 0 2.042811 0 0 -0.55037 0 2.302281 0 0 -0.576909 0 2.290228 0 0 -0.315466 -0.531479 0 2.308823 0 +O O85 1 0.67487618 0.67740749 0.77221159 1 0 -0.614998 0 2.042723 0 0 -0.55042 0 2.302215 0 0 -0.576951 0 2.290143 0 0 -0.315542 -0.531529 0 2.308773 0 +O O86 1 0.17488313 0.82258954 0.27221468 1 0 -0.6148 0 2.042792 0 0 -0.550356 0 2.302282 0 0 -0.576886 0 2.290209 0 0 -0.315474 -0.531459 0 2.308823 0 +O O87 1 0.32512046 0.32258874 0.22778737 1 0 -0.614966 0 2.042847 0 0 -0.55042 0 2.302337 0 0 -0.576954 0 2.290266 0 0 -0.315531 -0.531533 0 2.308896 0 +O O88 1 0.94092158 0.55192520 0.63789525 1 0 -0.803548 0 1.900752 0 0 -0.746798 0 2.106261 0 0 -0.766979 0 2.07198 0 0 -0.572529 -0.732438 0 2.129483 0 +O O89 1 0.55907436 0.05193355 0.86211024 1 0 -0.803616 0 1.900751 0 0 -0.746855 0 2.10614 0 0 -0.767057 0 2.071911 0 0 -0.572593 -0.732499 0 2.129369 0 +O O90 1 0.05908430 0.44807207 0.36210825 1 0 -0.803592 0 1.900768 0 0 -0.746836 0 2.106211 0 0 -0.767028 0 2.071957 0 0 -0.572553 -0.732482 0 2.129441 0 +O O91 1 0.44092689 0.94806578 0.13788803 1 0 -0.803569 0 1.900858 0 0 -0.746793 0 2.106232 0 0 -0.767006 0 2.07202 0 0 -0.572563 -0.732436 0 2.129455 0 diff --git a/qmof_database/relaxed_structures/qmof-c00f8d0.cif b/qmof_database/relaxed_structures/qmof-c00f8d0.cif new file mode 100644 index 0000000000000000000000000000000000000000..e551d32ad219cd2ef06330b3072632cfa37f10e4 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-c00f8d0.cif @@ -0,0 +1,115 @@ +# generated using pymatgen +data_CdH2C8(ClO2)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.10401806 +_cell_length_b 7.85513877 +_cell_length_c 16.77573896 +_cell_angle_alpha 96.70875050 +_cell_angle_beta 90.00024119 +_cell_angle_gamma 90.00013220 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH2C8(ClO2)2 +_chemical_formula_sum 'Cd4 H8 C32 Cl8 O16' +_cell_volume 929.72745930 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cd Cd0 1 0.88465748 0.79901174 0.43837429 1 0 1.297484 0 1.538712 0 0 1.125282 0 1.979122 0 0 1.187626 0 1.918062 0 0 0.799275 1.080131 0 2.021393 0 +Cd Cd1 1 0.38465925 0.70098341 0.56162764 1 0 1.297487 0 1.538762 0 0 1.125267 0 1.979195 0 0 1.187612 0 1.918135 0 0 0.799275 1.080115 0 2.021466 0 +Cd Cd2 1 0.11534062 0.20098582 0.56162600 1 0 1.297453 0 1.538741 0 0 1.125234 0 1.979182 0 0 1.18758 0 1.918121 0 0 0.799272 1.080082 0 2.021455 0 +Cd Cd3 1 0.61534026 0.29901545 0.43837154 1 0 1.297496 0 1.538772 0 0 1.125282 0 1.979202 0 0 1.187627 0 1.91814 0 0 0.799284 1.080131 0 2.021471 0 +H H4 1 0.52251486 0.55638393 0.28110020 1 0 0.133598 0 0.954819 0 0 0.13879 0 1.020549 0 0 0.142727 0 1.018214 0 0 0.109191 0.135952 0 1.022314 0 +H H5 1 0.02251459 0.94361022 0.71890401 1 0 0.133594 0 0.954778 0 0 0.138766 0 1.020513 0 0 0.142701 0 1.018182 0 0 0.109196 0.135929 0 1.022274 0 +H H6 1 0.47748747 0.44361873 0.71890158 1 0 0.133605 0 0.954786 0 0 0.138794 0 1.020514 0 0 0.142731 0 1.018179 0 0 0.109191 0.135958 0 1.022279 0 +H H7 1 0.97748633 0.05638606 0.28109561 1 0 0.133623 0 0.9548 0 0 0.138804 0 1.020534 0 0 0.142741 0 1.018202 0 0 0.10921 0.135968 0 1.022299 0 +H H8 1 0.89096760 0.35749975 0.18854831 1 0 0.11818 0 0.961396 0 0 0.121646 0 1.033083 0 0 0.125771 0 1.029845 0 0 0.100796 0.118623 0 1.035569 0 +H H9 1 0.39096611 0.14249967 0.81144902 1 0 0.118237 0 0.961355 0 0 0.121711 0 1.033029 0 0 0.125836 0 1.029792 0 0 0.100832 0.118692 0 1.035514 0 +H H10 1 0.10903473 0.64250296 0.81144990 1 0 0.118252 0 0.961324 0 0 0.121724 0 1.033004 0 0 0.12585 0 1.029767 0 0 0.100842 0.118707 0 1.035492 0 +H H11 1 0.60903481 0.85749916 0.18855135 1 0 0.118203 0 0.961349 0 0 0.121688 0 1.03302 0 0 0.125813 0 1.029784 0 0 0.100823 0.118668 0 1.035505 0 +C C12 1 0.89486767 0.42348655 0.34440103 1 0 0.65002 0 3.880942 0 0 0.598918 0 4.170765 0 0 0.634324 0 4.164794 0 0 0.203201 0.574784 0 4.173962 0 +C C13 1 0.39486867 0.07650903 0.65559727 1 0 0.649985 0 3.881071 0 0 0.598834 0 4.170962 0 0 0.634241 0 4.164991 0 0 0.203143 0.574698 0 4.174157 0 +C C14 1 0.10513325 0.57650847 0.65559733 1 0 0.649889 0 3.881107 0 0 0.598744 0 4.170996 0 0 0.63415 0 4.165028 0 0 0.203106 0.574609 0 4.174191 0 +C C15 1 0.60512944 0.92348981 0.34440310 1 0 0.649929 0 3.881054 0 0 0.598791 0 4.170922 0 0 0.634198 0 4.164952 0 0 0.203141 0.574658 0 4.174116 0 +C C16 1 0.05457538 0.46122776 0.29032325 1 0 -0.056432 0 3.684138 0 0 -0.043405 0 3.923289 0 0 -0.048825 0 3.94373 0 0 -0.011792 -0.039932 0 3.909643 0 +C C17 1 0.55457147 0.03877073 0.70967701 1 0 -0.056373 0 3.684059 0 0 -0.043306 0 3.923215 0 0 -0.048726 0 3.943655 0 0 -0.011767 -0.03983 0 3.909569 0 +C C18 1 0.94542695 0.53877365 0.70967668 1 0 -0.056389 0 3.684062 0 0 -0.043335 0 3.923214 0 0 -0.048754 0 3.943654 0 0 -0.011767 -0.039858 0 3.909569 0 +C C19 1 0.44542382 0.96122810 0.29032336 1 0 -0.056327 0 3.684101 0 0 -0.043274 0 3.923247 0 0 -0.048695 0 3.943687 0 0 -0.01178 -0.039811 0 3.90962 0 +C C20 1 0.17362133 0.40851718 0.15285862 1 0 0.086384 0 3.792994 0 0 0.092007 0 4.0618 0 0 0.094138 0 4.082595 0 0 0.009986 0.090375 0 4.047838 0 +C C21 1 0.67362035 0.09148163 0.84714186 1 0 0.08638 0 3.793127 0 0 0.09199 0 4.061936 0 0 0.094123 0 4.082731 0 0 0.009949 0.090357 0 4.047979 0 +C C22 1 0.82638100 0.59148808 0.84714152 1 0 0.086365 0 3.793148 0 0 0.091973 0 4.061991 0 0 0.094106 0 4.082786 0 0 0.009996 0.090339 0 4.048034 0 +C C23 1 0.32637917 0.90851723 0.15285731 1 0 0.086298 0 3.793147 0 0 0.091928 0 4.061948 0 0 0.09406 0 4.082745 0 0 0.009924 0.090297 0 4.047985 0 +C C24 1 0.38263049 0.51453094 0.26091306 1 0 -0.121776 0 3.706741 0 0 -0.154404 0 3.962281 0 0 -0.156765 0 3.982738 0 0 -0.087857 -0.152812 0 3.94867 0 +C C25 1 0.88262517 0.98546419 0.73908946 1 0 -0.121696 0 3.706705 0 0 -0.154224 0 3.962132 0 0 -0.156584 0 3.98259 0 0 -0.087797 -0.152629 0 3.948518 0 +C C26 1 0.61737466 0.48547044 0.73908865 1 0 -0.121777 0 3.706838 0 0 -0.154366 0 3.962345 0 0 -0.156729 0 3.982805 0 0 -0.087821 -0.152773 0 3.948736 0 +C C27 1 0.11737434 0.01453594 0.26090979 1 0 -0.121753 0 3.706785 0 0 -0.154323 0 3.962226 0 0 -0.156688 0 3.982684 0 0 -0.087808 -0.152732 0 3.948615 0 +C C28 1 0.28978383 0.59911712 0.39932080 1 0 0.686178 0 3.836529 0 0 0.631474 0 4.126394 0 0 0.668472 0 4.118041 0 0 0.217052 0.606144 0 4.131303 0 +C C29 1 0.78978395 0.90088291 0.60068125 1 0 0.686238 0 3.836421 0 0 0.631587 0 4.126211 0 0 0.668577 0 4.117868 0 0 0.217034 0.606255 0 4.131126 0 +C C30 1 0.71021568 0.40088300 0.60067965 1 0 0.686136 0 3.836534 0 0 0.631459 0 4.126365 0 0 0.668456 0 4.118012 0 0 0.217037 0.60613 0 4.131275 0 +C C31 1 0.21021416 0.09911722 0.39931860 1 0 0.686209 0 3.836413 0 0 0.631513 0 4.126263 0 0 0.668505 0 4.117919 0 0 0.217029 0.606184 0 4.131173 0 +C C32 1 0.02833763 0.40666337 0.20853945 1 0 -0.106356 0 3.708075 0 0 -0.140366 0 3.963512 0 0 -0.141114 0 3.982169 0 0 -0.086261 -0.139732 0 3.950985 0 +C C33 1 0.52833468 0.09333379 0.79146008 1 0 -0.106446 0 3.708064 0 0 -0.140465 0 3.9635 0 0 -0.141214 0 3.982156 0 0 -0.08628 -0.139834 0 3.950977 0 +C C34 1 0.97166470 0.59333804 0.79146047 1 0 -0.106454 0 3.708059 0 0 -0.140475 0 3.963511 0 0 -0.141224 0 3.982164 0 0 -0.086313 -0.139849 0 3.950993 0 +C C35 1 0.47166342 0.90666376 0.20854081 1 0 -0.106362 0 3.70803 0 0 -0.140411 0 3.963483 0 0 -0.14116 0 3.982138 0 0 -0.086245 -0.139776 0 3.950961 0 +C C36 1 0.23426404 0.52355416 0.31641080 1 0 -0.057311 0 3.685854 0 0 -0.04474 0 3.926745 0 0 -0.04964 0 3.947351 0 0 -0.009879 -0.041531 0 3.912975 0 +C C37 1 0.73426518 0.97644188 0.68359032 1 0 -0.057331 0 3.685816 0 0 -0.044837 0 3.926776 0 0 -0.049732 0 3.947378 0 0 -0.009909 -0.041629 0 3.913012 0 +C C38 1 0.76573548 0.47644596 0.68358904 1 0 -0.057273 0 3.6858 0 0 -0.044735 0 3.926712 0 0 -0.049631 0 3.947312 0 0 -0.009883 -0.041526 0 3.912944 0 +C C39 1 0.26573574 0.02355954 0.31640901 1 0 -0.057423 0 3.685941 0 0 -0.044861 0 3.926825 0 0 -0.049753 0 3.947424 0 0 -0.009935 -0.041651 0 3.913064 0 +C C40 1 0.35509348 0.45719335 0.18009380 1 0 0.094141 0 3.782333 0 0 0.099657 0 4.048373 0 0 0.102312 0 4.069281 0 0 0.012818 0.09771 0 4.03436 0 +C C41 1 0.85508647 0.04280462 0.81990874 1 0 0.093974 0 3.782452 0 0 0.099512 0 4.048458 0 0 0.102168 0 4.069363 0 0 0.012763 0.097567 0 4.034447 0 +C C42 1 0.64491167 0.54280805 0.81990672 1 0 0.094059 0 3.782599 0 0 0.099557 0 4.048667 0 0 0.102212 0 4.069575 0 0 0.012737 0.097612 0 4.034655 0 +C C43 1 0.14491305 0.95719423 0.18009103 1 0 0.094109 0 3.782454 0 0 0.099646 0 4.048446 0 0 0.102302 0 4.069351 0 0 0.012813 0.097701 0 4.034433 0 +Cl Cl44 1 0.13024248 0.34461888 0.05328996 1 0 -0.075597 0 1.458038 0 0 -0.072576 0 1.704281 0 0 -0.075254 0 1.699066 0 0 -0.003651 -0.07058 0 1.7079 0 +Cl Cl45 1 0.63023703 0.15538367 0.94671007 1 0 -0.075593 0 1.458046 0 0 -0.072572 0 1.704291 0 0 -0.07525 0 1.699075 0 0 -0.003647 -0.070574 0 1.707911 0 +Cl Cl46 1 0.86976125 0.65538510 0.94670952 1 0 -0.075571 0 1.458076 0 0 -0.072539 0 1.704326 0 0 -0.075217 0 1.699109 0 0 -0.003633 -0.07054 0 1.707946 0 +Cl Cl47 1 0.36976108 0.84461389 0.05328963 1 0 -0.075581 0 1.458114 0 0 -0.072567 0 1.70436 0 0 -0.075245 0 1.699144 0 0 -0.003645 -0.070571 0 1.707978 0 +Cl Cl48 1 0.54386378 0.44660402 0.11566781 1 0 -0.04554 0 1.416598 0 0 -0.031788 0 1.654888 0 0 -0.034745 0 1.648968 0 0 0.020183 -0.029468 0 1.659013 0 +Cl Cl49 1 0.04385717 0.05339438 0.88433660 1 0 -0.045476 0 1.416582 0 0 -0.031752 0 1.654873 0 0 -0.034708 0 1.648953 0 0 0.020187 -0.02943 0 1.658999 0 +Cl Cl50 1 0.45614137 0.55339994 0.88433286 1 0 -0.045507 0 1.416629 0 0 -0.03175 0 1.654921 0 0 -0.034706 0 1.649001 0 0 0.020201 -0.029428 0 1.659048 0 +Cl Cl51 1 0.95614375 0.94660574 0.11566385 1 0 -0.045533 0 1.416618 0 0 -0.031805 0 1.654909 0 0 -0.034761 0 1.648988 0 0 0.020159 -0.029485 0 1.659035 0 +O O52 1 0.87414323 0.50368858 0.41490261 1 0 -0.664719 0 2.062341 0 0 -0.59232 0 2.32368 0 0 -0.624239 0 2.311333 0 0 -0.327391 -0.569703 0 2.331299 0 +O O53 1 0.37414175 0.99630531 0.58509565 1 0 -0.664659 0 2.062454 0 0 -0.59226 0 2.323832 0 0 -0.624181 0 2.311487 0 0 -0.327352 -0.569641 0 2.331452 0 +O O54 1 0.12585488 0.49630899 0.58509650 1 0 -0.664567 0 2.062532 0 0 -0.592147 0 2.323874 0 0 -0.624067 0 2.311532 0 0 -0.327299 -0.569529 0 2.33149 0 +O O55 1 0.62585495 0.00369481 0.41490479 1 0 -0.664661 0 2.062464 0 0 -0.592269 0 2.323835 0 0 -0.624191 0 2.311491 0 0 -0.327369 -0.569651 0 2.331453 0 +O O56 1 0.44864754 0.55807297 0.42674123 1 0 -0.661777 0 2.080862 0 0 -0.589049 0 2.345201 0 0 -0.621851 0 2.333691 0 0 -0.316422 -0.565808 0 2.352305 0 +O O57 1 0.94864748 0.94192489 0.57326216 1 0 -0.66178 0 2.080804 0 0 -0.589094 0 2.345155 0 0 -0.621893 0 2.333645 0 0 -0.316403 -0.565854 0 2.352264 0 +O O58 1 0.55135198 0.44192586 0.57325974 1 0 -0.661768 0 2.08083 0 0 -0.589039 0 2.345143 0 0 -0.621841 0 2.333634 0 0 -0.316408 -0.565799 0 2.352247 0 +O O59 1 0.05135063 0.05807139 0.42673746 1 0 -0.661719 0 2.08065 0 0 -0.589043 0 2.345058 0 0 -0.621843 0 2.33355 0 0 -0.316383 -0.565804 0 2.352163 0 +O O60 1 0.19142295 0.71297103 0.44099063 1 0 -0.660658 0 2.10142 0 0 -0.586022 0 2.370961 0 0 -0.620005 0 2.35838 0 0 -0.316518 -0.56201 0 2.378762 0 +O O61 1 0.69142658 0.78702490 0.55901041 1 0 -0.660664 0 2.101355 0 0 -0.586034 0 2.370869 0 0 -0.620017 0 2.358293 0 0 -0.316491 -0.562024 0 2.37868 0 +O O62 1 0.80857375 0.28702780 0.55900974 1 0 -0.660622 0 2.101379 0 0 -0.586004 0 2.37093 0 0 -0.619989 0 2.358352 0 0 -0.316523 -0.56199 0 2.378725 0 +O O63 1 0.30857293 0.21297393 0.44098996 1 0 -0.660634 0 2.101364 0 0 -0.585996 0 2.370908 0 0 -0.619979 0 2.358332 0 0 -0.316495 -0.561983 0 2.37871 0 +O O64 1 0.78447775 0.30134157 0.31890888 1 0 -0.615867 0 1.950401 0 0 -0.553143 0 2.188418 0 0 -0.582974 0 2.179874 0 0 -0.312753 -0.532179 0 2.193564 0 +O O65 1 0.28447930 0.19865502 0.68108750 1 0 -0.615864 0 1.950302 0 0 -0.553109 0 2.188323 0 0 -0.582938 0 2.179777 0 0 -0.312726 -0.53216 0 2.193505 0 +O O66 1 0.21552177 0.69865858 0.68108918 1 0 -0.615855 0 1.950258 0 0 -0.553117 0 2.188291 0 0 -0.582949 0 2.179748 0 0 -0.31274 -0.532158 0 2.19345 0 +O O67 1 0.71551880 0.80134381 0.31891347 1 0 -0.615817 0 1.950347 0 0 -0.553055 0 2.188341 0 0 -0.582884 0 2.179797 0 0 -0.312702 -0.532101 0 2.193511 0 diff --git a/qmof_database/relaxed_structures/qmof-c4cca42.cif b/qmof_database/relaxed_structures/qmof-c4cca42.cif new file mode 100644 index 0000000000000000000000000000000000000000..30aa3750bffeb75fd7d944b4ab8f0af2c6ac41f5 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-c4cca42.cif @@ -0,0 +1,91 @@ +# generated using pymatgen +data_ZnH2C3N3O2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.99556712 +_cell_length_b 9.48507264 +_cell_length_c 9.86833878 +_cell_angle_alpha 89.99999692 +_cell_angle_beta 90.00017374 +_cell_angle_gamma 117.04389416 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH2C3N3O2 +_chemical_formula_sum 'Zn4 H8 C12 N12 O8' +_cell_volume 749.93644172 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.17385104 0.93794753 0.94277997 1 0 0.92067 0 1.973568 0 0 0.723259 0 2.449725 0 0 0.765515 0 2.404071 0 0 0.704621 0.694017 0 2.480955 0 +Zn Zn1 1 0.82614668 0.56205075 0.44277981 1 0 0.920661 0 1.973584 0 0 0.723252 0 2.449724 0 0 0.765508 0 2.404071 0 0 0.704632 0.69401 0 2.48096 0 +Zn Zn2 1 0.82614866 0.06205225 0.05721949 1 0 0.920713 0 1.973574 0 0 0.723282 0 2.449728 0 0 0.765544 0 2.404071 0 0 0.704633 0.694041 0 2.480949 0 +Zn Zn3 1 0.17385246 0.43794784 0.55722066 1 0 0.920671 0 1.973625 0 0 0.723228 0 2.449793 0 0 0.765487 0 2.404139 0 0 0.704626 0.693986 0 2.48103 0 +H H4 1 0.89740832 0.80033997 0.69086522 1 0 0.110276 0 0.928656 0 0 0.119234 0 0.988495 0 0 0.122025 0 0.984955 0 0 0.141457 0.117095 0 0.991129 0 +H H5 1 0.10259059 0.69965789 0.19086508 1 0 0.110295 0 0.928645 0 0 0.119231 0 0.988508 0 0 0.122022 0 0.984969 0 0 0.141447 0.117088 0 0.991137 0 +H H6 1 0.10259026 0.19965509 0.30913626 1 0 0.110309 0 0.928608 0 0 0.119206 0 0.988515 0 0 0.121996 0 0.984976 0 0 0.141439 0.117067 0 0.991143 0 +H H7 1 0.89741246 0.30034663 0.80913641 1 0 0.110297 0 0.928606 0 0 0.119196 0 0.988511 0 0 0.121986 0 0.984972 0 0 0.14144 0.117063 0 0.991144 0 +H H8 1 0.26750670 0.67120923 0.81086429 1 0 0.106977 0 0.917336 0 0 0.118184 0 0.973289 0 0 0.120312 0 0.970617 0 0 0.143712 0.116524 0 0.975343 0 +H H9 1 0.73249438 0.82879239 0.31086689 1 0 0.106993 0 0.917257 0 0 0.118196 0 0.973228 0 0 0.120324 0 0.970555 0 0 0.143726 0.116533 0 0.97528 0 +H H10 1 0.73249579 0.32879411 0.18913720 1 0 0.10699 0 0.917314 0 0 0.118203 0 0.973263 0 0 0.12033 0 0.970591 0 0 0.143732 0.116541 0 0.975314 0 +H H11 1 0.26750476 0.17120620 0.68913662 1 0 0.106981 0 0.917321 0 0 0.118193 0 0.973272 0 0 0.12032 0 0.9706 0 0 0.14372 0.116533 0 0.975326 0 +C C12 1 0.47317971 0.91591877 0.03024483 1 0 0.525291 0 3.938045 0 0 0.486546 0 4.221057 0 0 0.515435 0 4.21585 0 0 0.197086 0.466912 0 4.223914 0 +C C13 1 0.52682133 0.58408238 0.53024498 1 0 0.525183 0 3.938077 0 0 0.486432 0 4.22111 0 0 0.51532 0 4.215906 0 0 0.197034 0.466811 0 4.223954 0 +C C14 1 0.52682334 0.08408340 0.96974855 1 0 0.525145 0 3.938051 0 0 0.486397 0 4.221075 0 0 0.515283 0 4.215871 0 0 0.197046 0.46677 0 4.223928 0 +C C15 1 0.47317837 0.41591504 0.46975246 1 0 0.525175 0 3.938016 0 0 0.486404 0 4.221066 0 0 0.515292 0 4.215861 0 0 0.196993 0.466764 0 4.223933 0 +C C16 1 0.97899803 0.74452252 0.69692310 1 0 0.217137 0 3.694322 0 0 0.158623 0 3.958652 0 0 0.172102 0 3.973118 0 0 0.148766 0.149916 0 3.948598 0 +C C17 1 0.02099756 0.75547532 0.19692373 1 0 0.217079 0 3.694439 0 0 0.158583 0 3.958763 0 0 0.172061 0 3.973232 0 0 0.148737 0.149882 0 3.948706 0 +C C18 1 0.02100000 0.25547606 0.30307738 1 0 0.217113 0 3.694412 0 0 0.158633 0 3.95873 0 0 0.172112 0 3.973197 0 0 0.148779 0.149925 0 3.948676 0 +C C19 1 0.97900102 0.24452681 0.80307775 1 0 0.217104 0 3.694414 0 0 0.158622 0 3.958736 0 0 0.172103 0 3.973202 0 0 0.148748 0.149906 0 3.948689 0 +C C20 1 0.16618190 0.67789038 0.75653079 1 0 0.229849 0 3.676502 0 0 0.172375 0 3.941949 0 0 0.185998 0 3.955476 0 0 0.152826 0.163467 0 3.932644 0 +C C21 1 0.83382063 0.82210998 0.25653266 1 0 0.229863 0 3.676481 0 0 0.172387 0 3.941943 0 0 0.186008 0 3.95547 0 0 0.15284 0.163491 0 3.932628 0 +C C22 1 0.83382226 0.32211180 0.24346867 1 0 0.229895 0 3.676497 0 0 0.172406 0 3.941948 0 0 0.186026 0 3.955472 0 0 0.152847 0.163499 0 3.932639 0 +C C23 1 0.16618018 0.17788981 0.74346882 1 0 0.229886 0 3.676513 0 0 0.172403 0 3.941961 0 0 0.186021 0 3.955486 0 0 0.152849 0.163498 0 3.932654 0 +N N24 1 0.09965229 0.77563618 0.79056682 1 0 -0.41816 0 3.27086 0 0 -0.334034 0 3.568463 0 0 -0.357042 0 3.58004 0 0 -0.355941 -0.318576 0 3.560194 0 +N N25 1 0.90034592 0.72436185 0.29056685 1 0 -0.418093 0 3.270993 0 0 -0.333964 0 3.568585 0 0 -0.356973 0 3.580165 0 0 -0.355938 -0.318513 0 3.56032 0 +N N26 1 0.90034797 0.22436243 0.20943365 1 0 -0.418209 0 3.270986 0 0 -0.334038 0 3.568541 0 0 -0.357048 0 3.580118 0 0 -0.355952 -0.318582 0 3.560271 0 +N N27 1 0.09965489 0.27564030 0.70943565 1 0 -0.418206 0 3.271002 0 0 -0.334028 0 3.568549 0 0 -0.357038 0 3.580126 0 0 -0.355953 -0.318572 0 3.560287 0 +N N28 1 0.97091661 0.63357474 0.61001079 1 0 -0.274137 0 3.240566 0 0 -0.202448 0 3.537665 0 0 -0.219314 0 3.551622 0 0 -0.254433 -0.191205 0 3.528191 0 +N N29 1 0.02908029 0.86642179 0.11001144 1 0 -0.27409 0 3.240549 0 0 -0.202389 0 3.537624 0 0 -0.219255 0 3.551579 0 0 -0.254386 -0.191148 0 3.528151 0 +N N30 1 0.02908477 0.36642388 0.38998867 1 0 -0.274109 0 3.240515 0 0 -0.2024 0 3.53759 0 0 -0.219271 0 3.551544 0 0 -0.254438 -0.191157 0 3.528114 0 +N N31 1 0.97091829 0.13357798 0.88999004 1 0 -0.274081 0 3.240531 0 0 -0.20237 0 3.537612 0 0 -0.219242 0 3.551565 0 0 -0.254387 -0.191123 0 3.528132 0 +N N32 1 0.09183659 0.59117806 0.64805144 1 0 -0.266794 0 3.180668 0 0 -0.202347 0 3.471022 0 0 -0.217741 0 3.485295 0 0 -0.245932 -0.192068 0 3.461354 0 +N N33 1 0.90816437 0.90882211 0.14805351 1 0 -0.266907 0 3.180752 0 0 -0.202473 0 3.471116 0 0 -0.217863 0 3.485385 0 0 -0.245981 -0.192198 0 3.461443 0 +N N34 1 0.90816701 0.40882293 0.35194701 1 0 -0.266857 0 3.180661 0 0 -0.202436 0 3.471038 0 0 -0.217817 0 3.485301 0 0 -0.24596 -0.192158 0 3.461368 0 +N N35 1 0.09183421 0.09117766 0.85194696 1 0 -0.266825 0 3.180723 0 0 -0.202422 0 3.471124 0 0 -0.217801 0 3.485387 0 0 -0.245946 -0.192145 0 3.461454 0 +O O36 1 0.31947528 0.82154951 0.03116778 1 0 -0.574638 0 2.038987 0 0 -0.522807 0 2.279035 0 0 -0.545981 0 2.267845 0 0 -0.309731 -0.506677 0 2.286262 0 +O O37 1 0.68052186 0.67845279 0.53116226 1 0 -0.574561 0 2.039076 0 0 -0.522724 0 2.279121 0 0 -0.545894 0 2.267931 0 0 -0.309659 -0.506593 0 2.286341 0 +O O38 1 0.68052442 0.17845499 0.96883270 1 0 -0.574611 0 2.039001 0 0 -0.522765 0 2.279045 0 0 -0.545937 0 2.267854 0 0 -0.309713 -0.506634 0 2.286269 0 +O O39 1 0.31947393 0.32153635 0.46884024 1 0 -0.57462 0 2.038899 0 0 -0.522752 0 2.278935 0 0 -0.545926 0 2.267746 0 0 -0.309653 -0.506613 0 2.286159 0 +O O40 1 0.58889444 0.88580361 0.07392813 1 0 -0.576451 0 2.070953 0 0 -0.516558 0 2.32176 0 0 -0.541287 0 2.308491 0 0 -0.322431 -0.499382 0 2.330365 0 +O O41 1 0.41110232 0.61419521 0.57392795 1 0 -0.576431 0 2.070884 0 0 -0.516535 0 2.32169 0 0 -0.541263 0 2.308424 0 0 -0.322452 -0.499361 0 2.330295 0 +O O42 1 0.41110638 0.11419853 0.92606626 1 0 -0.576399 0 2.070908 0 0 -0.516506 0 2.32171 0 0 -0.541234 0 2.308445 0 0 -0.322433 -0.499332 0 2.33032 0 +O O43 1 0.58889124 0.38580334 0.42606644 1 0 -0.576375 0 2.071009 0 0 -0.516478 0 2.321823 0 0 -0.541205 0 2.308556 0 0 -0.322416 -0.499301 0 2.330438 0 diff --git a/qmof_database/relaxed_structures/qmof-d377610.cif b/qmof_database/relaxed_structures/qmof-d377610.cif new file mode 100644 index 0000000000000000000000000000000000000000..a7510ffef5929ad06a42004d2de5f120acb35395 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-d377610.cif @@ -0,0 +1,121 @@ +# generated using pymatgen +data_LaH21(C6O5)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.76576583 +_cell_length_b 9.92473046 +_cell_length_c 11.84335413 +_cell_angle_alpha 74.85203780 +_cell_angle_beta 69.54069284 +_cell_angle_gamma 86.84313339 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural LaH21(C6O5)2 +_chemical_formula_sum 'La2 H42 C24 O20' +_cell_volume 931.06132688 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +La La0 1 0.75107422 0.48277142 0.50165630 1 2.245243 0 1.391882 1.864523 0 2.350969 0 +La La1 1 0.24891980 0.51722738 0.49834622 1 2.245238 0 1.391892 1.864554 0 2.350929 0 +H H2 1 0.23694041 0.28116896 0.86305008 1 0.063999 0 0.108086 0.127534 0 0.977931 0 +H H3 1 0.76304769 0.71883398 0.13695390 1 0.064139 0 0.108061 0.127496 0 0.977886 0 +H H4 1 0.20039457 0.46040973 0.83545771 1 0.107341 0 0.111787 0.138504 0 0.997539 0 +H H5 1 0.79959966 0.53959430 0.16454613 1 0.107417 0 0.11183 0.138552 0 0.997535 0 +H H6 1 0.39673640 0.29822001 0.99586911 1 0.016872 0 0.085445 0.073446 0 1.018363 0 +H H7 1 0.60325137 0.70177457 0.00413595 1 0.016936 0 0.085459 0.073455 0 1.018349 0 +H H8 1 0.39499432 0.48176175 0.95277488 1 0.026186 0 0.091623 0.085663 0 0.98194 0 +H H9 1 0.60500441 0.51823290 0.04722819 1 0.026164 0 0.091603 0.085684 0 0.981947 0 +H H10 1 0.09287997 0.47295190 0.05737861 1 0.046286 0 0.093504 0.090524 0 0.994079 0 +H H11 1 0.90711921 0.52705424 0.94262265 1 0.046146 0 0.093498 0.090525 0 0.994063 0 +H H12 1 0.08929386 0.28925081 0.10381331 1 0.025688 0 0.08627 0.077623 0 0.995755 0 +H H13 1 0.91069440 0.71075631 0.89619054 1 0.025442 0 0.086282 0.077605 0 0.995754 0 +H H14 1 0.26212210 0.29866280 0.23254301 1 0.045303 0 0.105393 0.1205 0 0.974374 0 +H H15 1 0.73787323 0.70133809 0.76745787 1 0.045276 0 0.105381 0.120478 0 0.974377 0 +H H16 1 0.29089922 0.47979902 0.17196475 1 0.096714 0 0.105613 0.121639 0 1.020247 0 +H H17 1 0.70909610 0.52020187 0.82803866 1 0.096646 0 0.10559 0.121606 0 1.020256 0 +H H18 1 0.70807386 0.96900665 0.55868172 1 0.068751 0 0.098475 0.117915 0 0.99747 0 +H H19 1 0.29192643 0.03099635 0.44131572 1 0.068769 0 0.098467 0.117882 0 0.997552 0 +H H20 1 0.70967276 0.97531081 0.70597910 1 0.053291 0 0.104114 0.119614 0 0.970012 0 +H H21 1 0.29033220 0.02468699 0.29401576 1 0.053216 0 0.104131 0.119671 0 0.969961 0 +H H22 1 0.95520973 0.86056514 0.60024035 1 0.011808 0 0.09377 0.088519 0 1.008599 0 +H H23 1 0.04479300 0.13943786 0.39975394 1 0.011764 0 0.093747 0.088473 0 1.008622 0 +H H24 1 0.01057031 0.01720452 0.62235897 1 0.018225 0 0.090014 0.082294 0 0.991001 0 +H H25 1 0.98943242 0.98279847 0.37763362 1 0.018103 0 0.090028 0.082365 0 0.990971 0 +H H26 1 0.96938275 0.71344047 0.24979714 1 0.629753 0 0.306326 0.398489 0 0.932195 0 +H H27 1 0.03062082 0.28655314 0.75019985 1 0.629848 0 0.306279 0.398401 0 0.932297 0 +H H28 1 0.71597304 0.77681199 0.44140525 1 0.615113 0 0.304908 0.391018 0 0.930485 0 +H H29 1 0.28402470 0.22318785 0.55859017 1 0.615147 0 0.30489 0.390956 0 0.930578 0 +H H30 1 0.52735776 0.75532951 0.51012431 1 0.66703 0 0.304222 0.407436 0 0.919384 0 +H H31 1 0.47263876 0.24467033 0.48987227 1 0.667039 0 0.304258 0.407462 0 0.919348 0 +H H32 1 0.99516352 0.74170181 0.36487039 1 0.65297 0 0.303041 0.396974 0 0.945428 0 +H H33 1 0.00483405 0.25829385 0.63512685 1 0.652983 0 0.30302 0.396958 0 0.945495 0 +H H34 1 0.75365539 0.93997333 0.98225374 1 0.062355 0 0.106514 0.125944 0 0.977245 0 +H H35 1 0.24636080 0.06003185 0.01774082 1 0.062344 0 0.106517 0.125982 0 0.977217 0 +H H36 1 0.66014910 0.01723639 0.10474581 1 0.062876 0 0.109955 0.131847 0 0.954803 0 +H H37 1 0.33986304 0.98275832 0.89525211 1 0.062756 0 0.109981 0.131912 0 0.954838 0 +H H38 1 0.94661813 0.11147093 0.07344928 1 0.0414 0 0.089644 0.081364 0 1.003403 0 +H H39 1 0.05339408 0.88852589 0.92655238 1 0.041193 0 0.08967 0.081387 0 1.003374 0 +H H40 1 0.90614200 0.93006589 0.13802879 1 0.032849 0 0.086932 0.077574 0 1.02239 0 +H H41 1 0.09386894 0.06992987 0.86197258 1 0.033031 0 0.086917 0.077536 0 1.022363 0 +H H42 1 0.62216474 0.25697734 0.83628882 1 0.661168 0 0.309382 0.369427 0 0.965733 0 +H H43 1 0.37784290 0.74302783 0.16371723 1 0.661057 0 0.309387 0.369399 0 0.965675 0 +C C44 1 0.43978177 0.41224018 0.73715672 1 1.520019 0 0.235468 0.674638 0 4.069866 0 +C C45 1 0.56020969 0.58775547 0.26284716 1 1.51996 0 0.235494 0.67467 0 4.069872 0 +C C46 1 0.29017041 0.38365879 0.85330778 1 -0.062447 0 -0.158084 -0.310103 0 3.906473 0 +C C47 1 0.70982004 0.61634208 0.14669689 1 -0.062576 0 -0.158132 -0.310068 0 3.906327 0 +C C48 1 0.32209278 0.38619289 0.97154370 1 0.000747 0 -0.166759 -0.124049 0 3.959975 0 +C C49 1 0.67789999 0.61380485 0.02846022 1 0.000754 0 -0.166734 -0.124124 0 3.960099 0 +C C50 1 0.16555047 0.38366098 0.08210330 1 -0.015393 0 -0.166872 -0.122711 0 3.957354 0 +C C51 1 0.83444489 0.61634096 0.91789987 1 -0.015018 0 -0.166871 -0.122673 0 3.957376 0 +C C52 1 0.20303091 0.39279831 0.19620658 1 -0.059589 0 -0.161177 -0.309441 0 3.942873 0 +C C53 1 0.79696445 0.60720363 0.80379574 1 -0.059364 0 -0.161139 -0.309375 0 3.942846 0 +C C54 1 0.05797776 0.41555734 0.30336714 1 1.540178 0 0.220664 0.658027 0 4.130211 0 +C C55 1 0.94201634 0.58444355 0.69663574 1 1.540039 0 0.220629 0.657977 0 4.130267 0 +C C56 1 0.75353910 0.17134674 0.57551964 1 1.548788 0 0.213696 0.650274 0 4.122795 0 +C C57 1 0.24645858 0.82865207 0.42448110 1 1.54882 0 0.213677 0.650279 0 4.122402 0 +C C58 1 0.77313239 0.01535525 0.60446064 1 -0.060115 0 -0.161464 -0.298892 0 3.928802 0 +C C59 1 0.22687022 0.98464462 0.39553521 1 -0.060247 0 -0.161475 -0.29895 0 3.928863 0 +C C60 1 0.95171000 0.97482925 0.56995684 1 0.020403 0 -0.16473 -0.119597 0 3.919144 0 +C C61 1 0.04828903 0.02517268 0.43003778 1 0.041389 0 -0.164754 -0.119619 0 3.919174 0 +C C62 1 0.75971876 0.16188149 0.92953214 1 1.525545 0 0.240403 0.645634 0 4.049538 0 +C C63 1 0.24029629 0.83812579 0.07046816 1 1.502481 0 0.240509 0.645804 0 4.049092 0 +C C64 1 0.76961497 0.02589027 0.02070112 1 -0.036826 0 -0.158648 -0.304334 0 3.940514 0 +C C65 1 0.23039862 0.97411073 0.97929757 1 -0.013949 0 -0.158723 -0.304563 0 3.94063 0 +C C66 1 0.92503161 0.01406972 0.05230740 1 -0.034858 0 -0.169819 -0.134491 0 3.969229 0 +C C67 1 0.07498299 0.98592606 0.94769219 1 -0.013121 0 -0.169731 -0.134247 0 3.968995 0 +O O68 1 0.58215496 0.38918517 0.74289835 1 -1.190766 0 -0.333962 -0.588418 0 2.271864 0 +O O69 1 0.41783788 0.61081467 0.25710508 1 -1.190758 0 -0.333952 -0.588406 0 2.271956 0 +O O70 1 0.42549392 0.46196758 0.63027622 1 -1.223073 0 -0.403773 -0.663502 0 2.319842 0 +O O71 1 0.57449872 0.53802702 0.36972589 1 -1.223446 0 -0.403782 -0.663518 0 2.31984 0 +O O72 1 0.91415418 0.40775719 0.30356593 1 -1.186669 0 -0.357133 -0.587146 0 2.178767 0 +O O73 1 0.08584111 0.59224265 0.69643604 1 -1.186588 0 -0.357138 -0.587177 0 2.178817 0 +O O74 1 0.08313209 0.44449618 0.39568753 1 -1.227549 0 -0.43029 -0.685455 0 2.339915 0 +O O75 1 0.91686189 0.55550157 0.60431692 1 -1.227525 0 -0.43026 -0.685398 0 2.339849 0 +O O76 1 0.85042709 0.24862902 0.59380982 1 -1.206369 0 -0.366624 -0.616619 0 2.313598 0 +O O77 1 0.14956450 0.75136976 0.40619248 1 -1.206427 0 -0.366627 -0.616639 0 2.313211 0 +O O78 1 0.64278776 0.22802286 0.53443721 1 -1.212113 0 -0.351856 -0.615188 0 2.206476 0 +O O79 1 0.35721122 0.77197805 0.46556272 1 -1.212091 0 -0.35185 -0.615196 0 2.206442 0 +O O80 1 0.90742149 0.71636197 0.33653195 1 -1.280699 0 -0.607792 -0.827701 0 2.04639 0 +O O81 1 0.09257970 0.28363266 0.66346290 1 -1.280759 0 -0.60772 -0.827618 0 2.046441 0 +O O82 1 0.63309503 0.73222226 0.52211180 1 -1.272805 0 -0.612029 -0.792834 0 1.948245 0 +O O83 1 0.36690267 0.26777653 0.47788302 1 -1.272842 0 -0.612054 -0.792795 0 1.948333 0 +O O84 1 0.63114838 0.16273231 0.89418664 1 -1.184792 0 -0.336479 -0.504877 0 2.301419 0 +O O85 1 0.36885939 0.83727599 0.10581784 1 -1.184717 0 -0.336577 -0.504953 0 2.301203 0 +O O86 1 0.85796659 0.26219640 0.89328043 1 -1.173844 0 -0.289653 -0.511619 0 2.142084 0 +O O87 1 0.14204686 0.73780148 0.10672236 1 -1.173658 0 -0.289666 -0.511717 0 2.141791 0 diff --git a/qmof_database/relaxed_structures/qmof-d6662a5.cif b/qmof_database/relaxed_structures/qmof-d6662a5.cif new file mode 100644 index 0000000000000000000000000000000000000000..c04f940a99a07ed481960d5a38dba4d4fbb2981f --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-d6662a5.cif @@ -0,0 +1,53 @@ +# generated using pymatgen +data_SnH10C6(BrN)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.47966267 +_cell_length_b 6.47996734 +_cell_length_c 7.62181893 +_cell_angle_alpha 66.86263615 +_cell_angle_beta 66.86209644 +_cell_angle_gamma 71.52852457 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural SnH10C6(BrN)2 +_chemical_formula_sum 'Sn1 H10 C6 Br2 N2' +_cell_volume 265.57274737 +_cell_formula_units_Z 1 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Sn Sn0 1 0.99999842 0.00000165 0.99999919 1 0 0.458633 1.012872 0 3.534246 0 +H H1 1 0.02884952 0.02886904 0.62716081 1 0 0.083451 0.176565 0 1.037947 0 +H H2 1 0.97116353 0.97114943 0.37286311 1 0 0.083492 0.176608 0 1.038361 0 +H H3 1 0.98628946 0.74822933 0.79787210 1 0 0.078877 0.166442 0 1.061138 0 +H H4 1 0.25176534 0.01366950 0.20215656 1 0 0.078893 0.166451 0 1.061377 0 +H H5 1 0.01369579 0.25173571 0.20216457 1 0 0.078886 0.1664 0 1.061336 0 +H H6 1 0.74817753 0.98632251 0.79788788 1 0 0.078932 0.16647 0 1.060964 0 +H H7 1 0.20767888 0.53983427 0.31193939 1 0 0.115366 0.093842 0 1.025854 0 +H H8 1 0.46020017 0.79228421 0.68805648 1 0 0.11546 0.094017 0 1.026517 0 +H H9 1 0.79233082 0.46017554 0.68801507 1 0 0.115356 0.093798 0 1.026041 0 +H H10 1 0.53983133 0.20772586 0.31191423 1 0 0.115433 0.09388 0 1.026251 0 +C C11 1 0.33860039 0.52224282 0.17239187 1 0 0.069337 0.068 0 3.888678 0 +C C12 1 0.47777877 0.66147848 0.82752557 1 0 0.069242 0.06781 0 3.888007 0 +C C13 1 0.66143081 0.47776039 0.82757861 1 0 0.069356 0.067917 0 3.888099 0 +C C14 1 0.52224711 0.33856749 0.17240220 1 0 0.069316 0.067855 0 3.889136 0 +C C15 1 0.93251150 0.93254574 0.77563409 1 0 -0.330054 -0.693286 0 3.730899 0 +C C16 1 0.06745992 0.06743802 0.22443506 1 0 -0.330136 -0.693281 0 3.731647 0 +Br Br17 1 0.28758819 0.28760720 0.70873394 1 0 -0.238937 -0.469027 0 1.087722 0 +Br Br18 1 0.71238336 0.71235083 0.29129785 1 0 -0.239081 -0.469142 0 1.087428 0 +N N19 1 0.31812520 0.68189102 0.99998309 1 0 -0.270903 -0.177196 0 3.48216 0 +N N20 1 0.68188773 0.31812199 0.99999465 1 0 -0.270919 -0.176996 0 3.482833 0 diff --git a/qmof_database/relaxed_structures/qmof-d7610ef.cif b/qmof_database/relaxed_structures/qmof-d7610ef.cif new file mode 100644 index 0000000000000000000000000000000000000000..e877ae1473326b91f526b7628dfb3b943b67cf35 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-d7610ef.cif @@ -0,0 +1,93 @@ +# generated using pymatgen +data_ZnH8C8(N2Cl)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.30189634 +_cell_length_b 7.30194206 +_cell_length_c 10.20584623 +_cell_angle_alpha 89.99989662 +_cell_angle_beta 90.00057327 +_cell_angle_gamma 91.66481139 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH8C8(N2Cl)2 +_chemical_formula_sum 'Zn2 H16 C16 N8 Cl4' +_cell_volume 543.92586163 +_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 0.74999893 0.24999906 0.75000108 1 0 0.803368 0 2.075252 0 0 0.621076 0 2.504381 0 0 0.662668 0 2.467105 0 0 0.580229 0.592751 0 2.528926 0 +Zn Zn1 1 0.24999852 0.75000141 0.24999925 1 0 0.80335 0 2.075317 0 0 0.621072 0 2.504441 0 0 0.662664 0 2.467167 0 0 0.580241 0.59275 0 2.528985 0 +H H2 1 0.34414070 0.13101269 0.81312921 1 0 0.093337 0 0.966404 0 0 0.094962 0 1.039269 0 0 0.098289 0 1.036609 0 0 0.108805 0.092438 0 1.041506 0 +H H3 1 0.15586380 0.36898645 0.81313131 1 0 0.093303 0 0.966404 0 0 0.094963 0 1.039267 0 0 0.098292 0 1.036606 0 0 0.108811 0.092439 0 1.041504 0 +H H4 1 0.86898046 0.65586422 0.68687368 1 0 0.093389 0 0.966409 0 0 0.095009 0 1.039285 0 0 0.098338 0 1.036623 0 0 0.10884 0.092486 0 1.041522 0 +H H5 1 0.63101162 0.84414211 0.68686682 1 0 0.093265 0 0.966521 0 0 0.094918 0 1.039365 0 0 0.098247 0 1.036703 0 0 0.108782 0.092394 0 1.041602 0 +H H6 1 0.65586071 0.86898364 0.18687014 1 0 0.093361 0 0.96646 0 0 0.094994 0 1.039303 0 0 0.098322 0 1.036642 0 0 0.108805 0.09247 0 1.04154 0 +H H7 1 0.84413634 0.63101263 0.18687000 1 0 0.093334 0 0.966412 0 0 0.094986 0 1.03926 0 0 0.098315 0 1.036598 0 0 0.108815 0.092461 0 1.041497 0 +H H8 1 0.13101319 0.34414450 0.31313154 1 0 0.093282 0 0.966447 0 0 0.094919 0 1.039333 0 0 0.098246 0 1.036673 0 0 0.108785 0.092395 0 1.041569 0 +H H9 1 0.36898324 0.15586248 0.31312763 1 0 0.09331 0 0.966366 0 0 0.094942 0 1.039255 0 0 0.098269 0 1.036595 0 0 0.108793 0.092419 0 1.041491 0 +H H10 1 0.83183762 0.03785311 0.01095060 1 0 0.095068 0 0.959774 0 0 0.096513 0 1.033128 0 0 0.099931 0 1.030464 0 0 0.107985 0.093921 0 1.035258 0 +H H11 1 0.66816898 0.46214223 0.01095070 1 0 0.095078 0 0.959844 0 0 0.096504 0 1.033205 0 0 0.099921 0 1.030543 0 0 0.10798 0.093914 0 1.035334 0 +H H12 1 0.96214566 0.16817021 0.48904950 1 0 0.09511 0 0.959875 0 0 0.096532 0 1.033219 0 0 0.09995 0 1.030555 0 0 0.107998 0.093952 0 1.035338 0 +H H13 1 0.53785292 0.33183525 0.48904591 1 0 0.095091 0 0.959797 0 0 0.096532 0 1.033139 0 0 0.09995 0 1.030474 0 0 0.107981 0.093941 0 1.035267 0 +H H14 1 0.16816648 0.96214183 0.98904777 1 0 0.095093 0 0.959776 0 0 0.096537 0 1.033129 0 0 0.099955 0 1.030467 0 0 0.108015 0.093947 0 1.035257 0 +H H15 1 0.33183370 0.53785135 0.98905158 1 0 0.095102 0 0.95976 0 0 0.096537 0 1.033123 0 0 0.099953 0 1.030461 0 0 0.108014 0.093955 0 1.035245 0 +H H16 1 0.03784944 0.83184124 0.51095475 1 0 0.095054 0 0.959758 0 0 0.096493 0 1.033121 0 0 0.099911 0 1.030458 0 0 0.107985 0.093873 0 1.035276 0 +H H17 1 0.46214458 0.66816659 0.51094952 1 0 0.09512 0 0.959782 0 0 0.09654 0 1.033155 0 0 0.099957 0 1.030493 0 0 0.108014 0.09394 0 1.035294 0 +C C18 1 0.41419841 0.07256828 0.89678449 1 0 0.086555 0 3.653128 0 0 0.0584 0 3.900516 0 0 0.060384 0 3.918902 0 0 0.054692 0.056845 0 3.888819 0 +C C19 1 0.08581279 0.42743203 0.89678797 1 0 0.086452 0 3.653339 0 0 0.058226 0 3.900804 0 0 0.060203 0 3.919189 0 0 0.054548 0.056675 0 3.889111 0 +C C20 1 0.92743413 0.58581272 0.60322091 1 0 0.086463 0 3.653083 0 0 0.058297 0 3.900496 0 0 0.060281 0 3.918884 0 0 0.054627 0.056748 0 3.888791 0 +C C21 1 0.57257038 0.91419094 0.60321549 1 0 0.086609 0 3.653232 0 0 0.05843 0 3.900616 0 0 0.060408 0 3.918999 0 0 0.054661 0.056877 0 3.888921 0 +C C22 1 0.58580574 0.92742803 0.10321779 1 0 0.086429 0 3.653034 0 0 0.058292 0 3.900434 0 0 0.060267 0 3.918816 0 0 0.054656 0.05674 0 3.88874 0 +C C23 1 0.91419420 0.57256701 0.10321823 1 0 0.086589 0 3.65314 0 0 0.058394 0 3.90055 0 0 0.060372 0 3.918936 0 0 0.054699 0.056842 0 3.888856 0 +C C24 1 0.07256631 0.41419458 0.39678726 1 0 0.086682 0 3.65319 0 0 0.058454 0 3.900638 0 0 0.060436 0 3.919022 0 0 0.054683 0.056901 0 3.888947 0 +C C25 1 0.42743089 0.08580128 0.39678288 1 0 0.086685 0 3.653071 0 0 0.058477 0 3.900519 0 0 0.060457 0 3.918905 0 0 0.054713 0.056926 0 3.888824 0 +C C26 1 0.68323013 0.02164768 0.00583242 1 0 0.088866 0 3.650473 0 0 0.059363 0 3.899101 0 0 0.061538 0 3.917077 0 0 0.055264 0.057784 0 3.887241 0 +C C27 1 0.81676823 0.47834910 0.00583161 1 0 0.088782 0 3.650428 0 0 0.059326 0 3.899051 0 0 0.061497 0 3.917022 0 0 0.055245 0.05775 0 3.887194 0 +C C28 1 0.97834919 0.31676763 0.49416809 1 0 0.088694 0 3.650559 0 0 0.059272 0 3.89915 0 0 0.061447 0 3.917123 0 0 0.055238 0.057688 0 3.887289 0 +C C29 1 0.52164658 0.18323373 0.49416459 1 0 0.088684 0 3.650567 0 0 0.05923 0 3.899181 0 0 0.061402 0 3.917151 0 0 0.055279 0.057654 0 3.887321 0 +C C30 1 0.31677270 0.97835002 0.99416594 1 0 0.08877 0 3.650572 0 0 0.059287 0 3.899206 0 0 0.061454 0 3.917177 0 0 0.055222 0.057711 0 3.887347 0 +C C31 1 0.18322776 0.52164864 0.99416872 1 0 0.088867 0 3.650695 0 0 0.059386 0 3.899355 0 0 0.061558 0 3.91733 0 0 0.055284 0.057802 0 3.887492 0 +C C32 1 0.02164949 0.68322872 0.50582734 1 0 0.088892 0 3.650343 0 0 0.059405 0 3.898972 0 0 0.061577 0 3.916946 0 0 0.055285 0.057852 0 3.887127 0 +C C33 1 0.47835249 0.81677358 0.50583084 1 0 0.08878 0 3.650627 0 0 0.059312 0 3.899253 0 0 0.061484 0 3.917228 0 0 0.055283 0.057745 0 3.887401 0 +N N34 1 0.59697809 0.09415859 0.90300314 1 0 -0.255039 0 3.275066 0 0 -0.178117 0 3.523587 0 0 -0.191934 0 3.542691 0 0 -0.297596 -0.168747 0 3.510733 0 +N N35 1 0.90303290 0.40584053 0.90300304 1 0 -0.254917 0 3.274975 0 0 -0.17801 0 3.523529 0 0 -0.191812 0 3.542618 0 0 -0.297515 -0.16865 0 3.510684 0 +N N36 1 0.90584181 0.40302775 0.59699707 1 0 -0.254982 0 3.275 0 0 -0.178072 0 3.523496 0 0 -0.191891 0 3.542603 0 0 -0.297555 -0.168712 0 3.510655 0 +N N37 1 0.59415813 0.09697339 0.59699420 1 0 -0.254952 0 3.274985 0 0 -0.178054 0 3.523514 0 0 -0.191858 0 3.542605 0 0 -0.297593 -0.168692 0 3.51067 0 +N N38 1 0.40302337 0.90583911 0.09699621 1 0 -0.254881 0 3.274916 0 0 -0.178011 0 3.523486 0 0 -0.191807 0 3.542572 0 0 -0.29756 -0.168651 0 3.510642 0 +N N39 1 0.09697541 0.59415713 0.09699631 1 0 -0.25501 0 3.275192 0 0 -0.178094 0 3.523739 0 0 -0.191902 0 3.542834 0 0 -0.297579 -0.168733 0 3.510896 0 +N N40 1 0.09415692 0.59696997 0.40300228 1 0 -0.255036 0 3.275039 0 0 -0.178109 0 3.523585 0 0 -0.19192 0 3.542684 0 0 -0.297581 -0.168746 0 3.51073 0 +N N41 1 0.40584191 0.90302295 0.40300514 1 0 -0.255025 0 3.275143 0 0 -0.178115 0 3.523698 0 0 -0.191925 0 3.542797 0 0 -0.29761 -0.168755 0 3.510849 0 +Cl Cl42 1 0.51789512 0.48210465 0.75000107 1 0 -0.619251 0 0.837304 0 0 -0.572752 0 1.088897 0 0 -0.587726 0 1.071182 0 0 -0.348423 -0.560828 0 1.100837 0 +Cl Cl43 1 0.98210421 0.01789621 0.74999815 1 0 -0.619229 0 0.837316 0 0 -0.572742 0 1.088933 0 0 -0.587717 0 1.071219 0 0 -0.348408 -0.560818 0 1.100872 0 +Cl Cl44 1 0.48210370 0.51789581 0.25000024 1 0 -0.619241 0 0.83731 0 0 -0.572743 0 1.088899 0 0 -0.587715 0 1.071183 0 0 -0.348415 -0.560818 0 1.100838 0 +Cl Cl45 1 0.01789329 0.98210563 0.25000022 1 0 -0.619248 0 0.837349 0 0 -0.572762 0 1.088959 0 0 -0.587735 0 1.071244 0 0 -0.348424 -0.560837 0 1.100897 0 diff --git a/qmof_database/relaxed_structures/qmof-d9b8f2a.cif b/qmof_database/relaxed_structures/qmof-d9b8f2a.cif new file mode 100644 index 0000000000000000000000000000000000000000..215a2628e81cf3ea191d4d38b3f6adbce11d3733 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-d9b8f2a.cif @@ -0,0 +1,269 @@ +# generated using pymatgen +data_Cd3H22C16N9ClO8 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.48359626 +_cell_length_b 13.08890937 +_cell_length_c 22.76886739 +_cell_angle_alpha 89.99996627 +_cell_angle_beta 91.67699742 +_cell_angle_gamma 90.00002052 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cd3H22C16N9ClO8 +_chemical_formula_sum 'Cd12 H88 C64 N36 Cl4 O32' +_cell_volume 2825.08742809 +_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 0.55515031 0.84747613 0.41070768 1 1.279072 0 0.77452 0.89809 0 2.176991 0 +Cd Cd1 1 0.44485526 0.34747893 0.08929145 1 1.279034 0 0.774489 0.897995 0 2.177018 0 +Cd Cd2 1 0.44485214 0.15252201 0.58929436 1 1.279065 0 0.774502 0.898018 0 2.177071 0 +Cd Cd3 1 0.55514614 0.65252609 0.91070706 1 1.279102 0 0.77454 0.898132 0 2.177018 0 +Cd Cd4 1 0.03468310 0.60649655 0.25799067 1 1.245601 0 0.788951 0.78427 0 2.290885 0 +Cd Cd5 1 0.96531498 0.10649551 0.24200757 1 1.245645 0 0.788955 0.784283 0 2.290927 0 +Cd Cd6 1 0.96531830 0.39350160 0.74200829 1 1.245636 0 0.788924 0.784227 0 2.290999 0 +Cd Cd7 1 0.03468431 0.89350339 0.75798828 1 1.245687 0 0.788924 0.784267 0 2.290944 0 +Cd Cd8 1 0.07074743 0.50501666 0.42239600 1 1.219587 0 0.692591 0.785552 0 2.408969 0 +Cd Cd9 1 0.92925376 0.00501655 0.07760406 1 1.219517 0 0.692619 0.785607 0 2.409011 0 +Cd Cd10 1 0.92925080 0.49498148 0.57760335 1 1.219506 0 0.692585 0.78561 0 2.408958 0 +Cd Cd11 1 0.07074974 0.99498159 0.92239667 1 1.219501 0 0.692611 0.78561 0 2.409065 0 +H H12 1 0.48795381 0.88766806 0.60876102 1 0.082849 0 0.103904 0.126547 0 1.012855 0 +H H13 1 0.51204880 0.38767591 0.89123818 1 0.082789 0 0.103914 0.126545 0 1.012881 0 +H H14 1 0.51204548 0.11232397 0.39123923 1 0.082753 0 0.10392 0.126557 0 1.012885 0 +H H15 1 0.48796104 0.61233369 0.10876043 1 0.082814 0 0.103915 0.126573 0 1.012899 0 +H H16 1 0.31644510 0.84471947 0.59062945 1 0.062981 0 0.102381 0.125297 0 0.998863 0 +H H17 1 0.68355749 0.34471971 0.90937109 1 0.06292 0 0.102376 0.125278 0 0.998955 0 +H H18 1 0.68355524 0.15528096 0.40937037 1 0.062958 0 0.102362 0.125277 0 0.998909 0 +H H19 1 0.31644602 0.65527614 0.09062877 1 0.063339 0 0.102347 0.125227 0 0.99896 0 +H H20 1 0.25059672 0.66168358 0.60425144 1 0.115266 0 0.086028 0.103361 0 1.060562 0 +H H21 1 0.74938891 0.16168080 0.89574939 1 0.115262 0 0.085963 0.103276 0 1.060851 0 +H H22 1 0.74938358 0.33832068 0.39574901 1 0.115385 0 0.085967 0.103292 0 1.060798 0 +H H23 1 0.25059666 0.83831429 0.10424893 1 0.115188 0 0.086045 0.103347 0 1.060636 0 +H H24 1 0.27812778 0.51378429 0.67112224 1 0.09459 0 0.096501 0.102806 0 1.045263 0 +H H25 1 0.72185357 0.01378157 0.82888342 1 0.094589 0 0.0965 0.102807 0 1.045489 0 +H H26 1 0.72185252 0.48621691 0.32888260 1 0.094639 0 0.096458 0.102753 0 1.045353 0 +H H27 1 0.27812673 0.98621428 0.17112011 1 0.094606 0 0.096534 0.102843 0 1.045396 0 +H H28 1 0.68968095 0.62151063 0.72583835 1 0.071412 0 0.094723 0.099953 0 1.039383 0 +H H29 1 0.31031838 0.12152085 0.77415739 1 0.071417 0 0.094717 0.099891 0 1.039266 0 +H H30 1 0.31031834 0.37847758 0.27415662 1 0.071389 0 0.094716 0.099877 0 1.039324 0 +H H31 1 0.68967247 0.87849105 0.22583880 1 0.071317 0 0.094703 0.099941 0 1.039364 0 +H H32 1 0.65745962 0.77464718 0.66214343 1 0.054081 0 0.093336 0.091608 0 1.026771 0 +H H33 1 0.34254294 0.27465886 0.83785186 1 0.053992 0 0.093319 0.091606 0 1.026763 0 +H H34 1 0.34253861 0.22534103 0.33785153 1 0.053966 0 0.093302 0.091582 0 1.026771 0 +H H35 1 0.65745741 0.72535227 0.16214489 1 0.054097 0 0.093333 0.091607 0 1.026757 0 +H H36 1 0.40898786 0.41855708 0.74180533 1 0.048074 0 0.099379 0.119139 0 1.003403 0 +H H37 1 0.59100844 0.91855598 0.75819950 1 0.04811 0 0.099332 0.119103 0 1.003248 0 +H H38 1 0.59100932 0.58144182 0.25819621 1 0.048126 0 0.099306 0.119119 0 1.003176 0 +H H39 1 0.40898347 0.08144369 0.24180329 1 0.048002 0 0.099361 0.11914 0 1.003415 0 +H H40 1 0.59671530 0.42916991 0.74165824 1 0.058803 0 0.100905 0.125731 0 1.011618 0 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2.181754 0 +O O212 1 0.61732801 0.55393428 0.82892218 1 -1.187078 0 -0.325966 -0.581173 0 2.30104 0 +O O213 1 0.38265757 0.05393315 0.67108001 1 -1.187167 0 -0.325919 -0.581133 0 2.300963 0 +O O214 1 0.38265756 0.44606310 0.17108097 1 -1.187225 0 -0.325952 -0.581169 0 2.300986 0 +O O215 1 0.61732378 0.94606422 0.32892090 1 -1.186902 0 -0.326001 -0.581232 0 2.301004 0 +O O216 1 0.38804345 0.52530007 0.83753102 1 -1.190916 0 -0.313329 -0.564365 0 2.200416 0 +O O217 1 0.61196638 0.02530361 0.66247323 1 -1.190971 0 -0.313305 -0.564395 0 2.200593 0 +O O218 1 0.61196006 0.47469501 0.16247279 1 -1.190888 0 -0.313355 -0.564493 0 2.200626 0 +O O219 1 0.38802763 0.97470065 0.33752739 1 -1.191105 0 -0.31338 -0.564467 0 2.200412 0 +O O220 1 0.71447041 0.95842349 0.46573080 1 -1.237374 0 -0.591096 -0.752531 0 2.026424 0 +O O221 1 0.28553310 0.45842554 0.03426827 1 -1.237352 0 -0.591122 -0.752525 0 2.026465 0 +O O222 1 0.28553205 0.04157160 0.53426992 1 -1.237257 0 -0.591103 -0.752501 0 2.026409 0 +O O223 1 0.71447252 0.54157643 0.96573249 1 -1.237406 0 -0.591196 -0.752623 0 2.026301 0 +O O224 1 0.14980721 0.55578268 0.16631825 1 -1.266113 0 -0.591322 -0.747314 0 2.022921 0 +O O225 1 0.85018557 0.05578152 0.33367994 1 -1.266119 0 -0.591362 -0.747334 0 2.022988 0 +O O226 1 0.85019208 0.44422005 0.83367980 1 -1.266059 0 -0.59135 -0.747325 0 2.022988 0 +O O227 1 0.14980422 0.94421891 0.66631887 1 -1.266171 0 -0.591309 -0.747369 0 2.022923 0 +O O228 1 0.86390159 0.55184815 0.17163214 1 -1.252387 0 -0.584902 -0.775409 0 2.015774 0 +O O229 1 0.13608802 0.05184985 0.32836733 1 -1.252121 0 -0.584894 -0.775366 0 2.015908 0 +O O230 1 0.13609348 0.44815152 0.82836673 1 -1.252401 0 -0.5849 -0.775337 0 2.015914 0 +O O231 1 0.86390388 0.94815287 0.67163371 1 -1.252495 0 -0.584899 -0.775376 0 2.0159 0 +O O232 1 0.29865279 0.41581979 0.44003817 1 -1.25086 0 -0.600146 -0.771605 0 2.067274 0 +O O233 1 0.70134753 0.91582809 0.05996000 1 -1.250977 0 -0.600067 -0.771491 0 2.067458 0 +O O234 1 0.70134756 0.58416995 0.55995990 1 -1.251051 0 -0.600098 -0.771585 0 2.067278 0 +O O235 1 0.29865703 0.08417540 0.94003987 1 -1.250859 0 -0.600127 -0.771607 0 2.067264 0 diff --git a/qmof_database/relaxed_structures/qmof-dbfdcac.cif b/qmof_database/relaxed_structures/qmof-dbfdcac.cif new file mode 100644 index 0000000000000000000000000000000000000000..840bde6601911abfaeadeb9442639cb0e86c348b --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-dbfdcac.cif @@ -0,0 +1,143 @@ +# generated using pymatgen +data_ZnH7C5N5O6 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.18108109 +_cell_length_b 9.98218063 +_cell_length_c 11.14081217 +_cell_angle_alpha 90.00004846 +_cell_angle_beta 105.92880328 +_cell_angle_gamma 90.00004143 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH7C5N5O6 +_chemical_formula_sum 'Zn4 H28 C20 N20 O24' +_cell_volume 874.88101770 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.24091654 0.13854708 0.26041056 1 0 1.103342 0 1.744892 0 0 0.930408 0 2.187842 0 0 0.974392 0 2.136514 0 0 0.696159 0.89835 0 2.224001 0 +Zn Zn1 1 0.75908365 0.63854819 0.23959008 1 0 1.103364 0 1.744891 0 0 0.930417 0 2.187868 0 0 0.974405 0 2.13654 0 0 0.696178 0.898353 0 2.224027 0 +Zn Zn2 1 0.75908326 0.86145162 0.73958914 1 0 1.103368 0 1.744863 0 0 0.930455 0 2.187799 0 0 0.974432 0 2.136473 0 0 0.696169 0.898393 0 2.22396 0 +Zn Zn3 1 0.24091615 0.36145151 0.76040961 1 0 1.103384 0 1.744849 0 0 0.930445 0 2.187808 0 0 0.974431 0 2.136477 0 0 0.696178 0.898387 0 2.223967 0 +H H4 1 0.22255145 0.13131330 0.50791224 1 0 0.397074 0 0.901083 0 0 0.353472 0 1.002326 0 0 0.364192 0 0.986474 0 0 0.29294 0.346061 0 1.013226 0 +H H5 1 0.77744765 0.63131366 0.99208807 1 0 0.397068 0 0.901093 0 0 0.353458 0 1.002353 0 0 0.364178 0 0.9865 0 0 0.292934 0.346046 0 1.013253 0 +H H6 1 0.77744708 0.86868540 0.49208719 1 0 0.397071 0 0.901083 0 0 0.353461 0 1.002345 0 0 0.364181 0 0.986491 0 0 0.292942 0.346049 0 1.013245 0 +H H7 1 0.22255215 0.36868604 0.00791163 1 0 0.397084 0 0.901076 0 0 0.353478 0 1.002324 0 0 0.364198 0 0.98647 0 0 0.292942 0.346066 0 1.013224 0 +H H8 1 0.26751265 0.27821907 0.48182067 1 0 0.424455 0 0.871335 0 0 0.394225 0 0.937074 0 0 0.405065 0 0.92137 0 0 0.293809 0.386629 0 0.948039 0 +H H9 1 0.73248644 0.77821996 0.01817985 1 0 0.42444 0 0.871343 0 0 0.394212 0 0.93709 0 0 0.405051 0 0.921387 0 0 0.293795 0.386616 0 0.948055 0 +H H10 1 0.73248587 0.72178063 0.51817876 1 0 0.424419 0 0.871389 0 0 0.394194 0 0.937118 0 0 0.405033 0 0.921415 0 0 0.293789 0.386598 0 0.948084 0 +H H11 1 0.26751336 0.22177974 0.98181985 1 0 0.424451 0 0.871334 0 0 0.394221 0 0.937077 0 0 0.405061 0 0.921372 0 0 0.293804 0.386625 0 0.948043 0 +H H12 1 0.46406305 0.33434202 0.22473948 1 0 0.430001 0 0.858719 0 0 0.397803 0 0.930966 0 0 0.40815 0 0.915949 0 0 0.296123 0.390138 0 0.94213 0 +H H13 1 0.53593610 0.83434404 0.27526199 1 0 0.429964 0 0.858767 0 0 0.397774 0 0.931007 0 0 0.408117 0 0.915996 0 0 0.296099 0.390109 0 0.942171 0 +H H14 1 0.53593547 0.66565768 0.77525995 1 0 0.429999 0 0.858719 0 0 0.397806 0 0.930958 0 0 0.408152 0 0.915944 0 0 0.296138 0.390141 0 0.942122 0 +H H15 1 0.46406495 0.16565567 0.72473886 1 0 0.430113 0 0.858705 0 0 0.397935 0 0.930806 0 0 0.408277 0 0.915795 0 0 0.296159 0.390269 0 0.941971 0 +H H16 1 0.39906539 0.93001854 0.39506269 1 0 0.412594 0 0.899294 0 0 0.376649 0 0.972726 0 0 0.38796 0 0.956548 0 0 0.290575 0.36846 0 0.984477 0 +H H17 1 0.60093643 0.43001749 0.10493850 1 0 0.412415 0 0.899374 0 0 0.376449 0 0.972976 0 0 0.38776 0 0.956799 0 0 0.290507 0.368262 0 0.984725 0 +H H18 1 0.60093567 0.06998217 0.60493816 1 0 0.412607 0 0.8993 0 0 0.37666 0 0.972715 0 0 0.38797 0 0.95654 0 0 0.290581 0.368473 0 0.984464 0 +H H19 1 0.39906336 0.56998121 0.89506119 1 0 0.41246 0 0.89934 0 0 0.376471 0 0.972963 0 0 0.387782 0 0.956785 0 0 0.290511 0.36828 0 0.984716 0 +H H20 1 0.08774922 0.68298814 0.15590054 1 0 0.282694 0 0.965233 0 0 0.247043 0 1.054503 0 0 0.256217 0 1.047473 0 0 0.309481 0.239912 0 1.060324 0 +H H21 1 0.91225103 0.18298850 0.34409925 1 0 0.282708 0 0.965202 0 0 0.247061 0 1.054467 0 0 0.256236 0 1.047437 0 0 0.309487 0.239929 0 1.060288 0 +H H22 1 0.91225186 0.31701056 0.84409852 1 0 0.282724 0 0.965191 0 0 0.247064 0 1.054478 0 0 0.256241 0 1.047448 0 0 0.309477 0.239935 0 1.060293 0 +H H23 1 0.08774876 0.81701019 0.65590044 1 0 0.282699 0 0.965216 0 0 0.247046 0 1.054482 0 0 0.256223 0 1.047453 0 0 0.309488 0.239916 0 1.060304 0 +H H24 1 0.51857173 0.18453007 0.19999407 1 0 0.415423 0 0.894983 0 0 0.382574 0 0.962116 0 0 0.394198 0 0.945447 0 0 0.2908 0.374274 0 0.97401 0 +H H25 1 0.48142979 0.68453208 0.30000688 1 0 0.415413 0 0.895005 0 0 0.382577 0 0.962113 0 0 0.3942 0 0.945444 0 0 0.29081 0.374278 0 0.974007 0 +H H26 1 0.48142933 0.81546963 0.80000678 1 0 0.415432 0 0.894971 0 0 0.382579 0 0.962108 0 0 0.394202 0 0.94544 0 0 0.290801 0.374279 0 0.974003 0 +H H27 1 0.51857128 0.31546863 0.69999308 1 0 0.415405 0 0.894994 0 0 0.382562 0 0.962118 0 0 0.394186 0 0.94545 0 0 0.290792 0.374264 0 0.974011 0 +H H28 1 0.53817788 0.03529723 0.38057843 1 0 0.427108 0 0.851291 0 0 0.396203 0 0.926254 0 0 0.405811 0 0.915659 0 0 0.304362 0.389431 0 0.933766 0 +H H29 1 0.46182344 0.53529606 0.11942326 1 0 0.427102 0 0.851295 0 0 0.39619 0 0.926272 0 0 0.405801 0 0.915671 0 0 0.304363 0.389418 0 0.933785 0 +H H30 1 0.46182317 0.96470347 0.61942332 1 0 0.427138 0 0.85123 0 0 0.396227 0 0.926204 0 0 0.405836 0 0.91561 0 0 0.304369 0.389456 0 0.933717 0 +H H31 1 0.53817635 0.46470364 0.88057643 1 0 0.427082 0 0.851318 0 0 0.396167 0 0.926301 0 0 0.405779 0 0.915698 0 0 0.304358 0.389395 0 0.933812 0 +C C32 1 0.23601409 0.96159659 0.03556983 1 0 0.243651 0 3.830923 0 0 0.21539 0 4.116698 0 0 0.22927 0 4.128209 0 0 0.111688 0.206108 0 4.108628 0 +C C33 1 0.76398525 0.46159798 0.46442909 1 0 0.243609 0 3.830919 0 0 0.215356 0 4.11667 0 0 0.229235 0 4.128173 0 0 0.11165 0.206075 0 4.108602 0 +C C34 1 0.76398697 0.03840211 0.96443102 1 0 0.243619 0 3.831026 0 0 0.215372 0 4.116811 0 0 0.22924 0 4.128318 0 0 0.111645 0.206088 0 4.10874 0 +C C35 1 0.23601328 0.53840172 0.53556945 1 0 0.243604 0 3.830999 0 0 0.215348 0 4.116776 0 0 0.229226 0 4.128282 0 0 0.111649 0.206066 0 4.10871 0 +C C36 1 0.19459673 0.83416352 0.08106235 1 0 0.097962 0 3.716506 0 0 0.073351 0 3.987691 0 0 0.078181 0 4.005172 0 0 0.113963 0.070088 0 3.975606 0 +C C37 1 0.80540753 0.33416590 0.41893748 1 0 0.097898 0 3.716552 0 0 0.073298 0 3.987726 0 0 0.078135 0 4.005197 0 0 0.113957 0.070034 0 3.975643 0 +C C38 1 0.80540432 0.16583518 0.91893850 1 0 0.097894 0 3.716507 0 0 0.073274 0 3.987697 0 0 0.078107 0 4.005181 0 0 0.113929 0.070008 0 3.975614 0 +C C39 1 0.19459608 0.66583581 0.58106300 1 0 0.097945 0 3.716487 0 0 0.073312 0 3.987684 0 0 0.078145 0 4.005167 0 0 0.113961 0.070049 0 3.975606 0 +C C40 1 0.28045019 0.75976193 0.00469343 1 0 0.252337 0 3.833308 0 0 0.221821 0 4.120735 0 0 0.237406 0 4.129065 0 0 0.116332 0.211376 0 4.114818 0 +C C41 1 0.71955016 0.25976433 0.49530643 1 0 0.252397 0 3.83324 0 0 0.221839 0 4.120702 0 0 0.237425 0 4.129029 0 0 0.116325 0.211396 0 4.114784 0 +C C42 1 0.71955088 0.24023777 0.99530652 1 0 0.252369 0 3.8333 0 0 0.221853 0 4.120744 0 0 0.237428 0 4.129064 0 0 0.116315 0.211407 0 4.114825 0 +C C43 1 0.28044963 0.74023838 0.50469326 1 0 0.252378 0 3.833319 0 0 0.221861 0 4.120739 0 0 0.237442 0 4.129073 0 0 0.116317 0.211417 0 4.114824 0 +C C44 1 0.31921190 0.88971095 0.94981164 1 0 0.220115 0 3.795106 0 0 0.194029 0 4.083776 0 0 0.210299 0 4.089924 0 0 0.119235 0.183148 0 4.079282 0 +C C45 1 0.68079006 0.38971491 0.55019035 1 0 0.22014 0 3.795014 0 0 0.194092 0 4.083669 0 0 0.21036 0 4.089815 0 0 0.119261 0.183215 0 4.079167 0 +C C46 1 0.68079172 0.11028875 0.05018705 1 0 0.220191 0 3.794943 0 0 0.194077 0 4.083676 0 0 0.210383 0 4.08977 0 0 0.119289 0.183207 0 4.079162 0 +C C47 1 0.31920972 0.61028780 0.44981203 1 0 0.220103 0 3.79505 0 0 0.19403 0 4.083718 0 0 0.210306 0 4.089852 0 0 0.119255 0.183153 0 4.079217 0 +C C48 1 0.03273632 0.86058863 0.23241547 1 0 0.503191 0 3.789584 0 0 0.451092 0 4.07168 0 0 0.47157 0 4.084768 0 0 0.339104 0.437095 0 4.062564 0 +C C49 1 0.96726416 0.36058896 0.26758449 1 0 0.503169 0 3.789651 0 0 0.451061 0 4.071773 0 0 0.471549 0 4.084845 0 0 0.339116 0.437067 0 4.062658 0 +C C50 1 0.96726348 0.13941107 0.76758422 1 0 0.50317 0 3.789633 0 0 0.451065 0 4.071738 0 0 0.471545 0 4.084814 0 0 0.33909 0.43707 0 4.062621 0 +C C51 1 0.03273564 0.63941074 0.73241520 1 0 0.503163 0 3.789696 0 0 0.451065 0 4.0718 0 0 0.47154 0 4.084886 0 0 0.339106 0.437072 0 4.06269 0 +N N52 1 0.05942555 0.99014953 0.26450668 1 0 -0.401638 0 3.126889 0 0 -0.342748 0 3.425982 0 0 -0.363351 0 3.43843 0 0 -0.240034 -0.328862 0 3.417527 0 +N N53 1 0.94057509 0.49014880 0.23549342 1 0 -0.401658 0 3.126947 0 0 -0.342781 0 3.426049 0 0 -0.363386 0 3.438503 0 0 -0.24004 -0.328895 0 3.417594 0 +N N54 1 0.94057552 0.00985018 0.73549327 1 0 -0.401686 0 3.12691 0 0 -0.342776 0 3.425974 0 0 -0.363393 0 3.438453 0 0 -0.240042 -0.32889 0 3.417518 0 +N N55 1 0.05942470 0.50985090 0.76450717 1 0 -0.40163 0 3.126961 0 0 -0.342749 0 3.426035 0 0 -0.363356 0 3.438504 0 0 -0.240039 -0.328865 0 3.41758 0 +N N56 1 0.95951243 0.01501921 0.34083181 1 0 -0.056941 0 3.09103 0 0 -0.039564 0 3.384493 0 0 -0.040114 0 3.396978 0 0 -0.078937 -0.0388 0 3.376284 0 +N N57 1 0.04048760 0.51501882 0.15916781 1 0 -0.056823 0 3.09097 0 0 -0.039423 0 3.384408 0 0 -0.039973 0 3.396889 0 0 -0.078891 -0.038658 0 3.376199 0 +N N58 1 0.04048736 0.98498050 0.65916789 1 0 -0.056756 0 3.090873 0 0 -0.039378 0 3.38433 0 0 -0.039932 0 3.396816 0 0 -0.078863 -0.038616 0 3.37612 0 +N N59 1 0.95951219 0.48497988 0.84083188 1 0 -0.056958 0 3.090993 0 0 -0.039548 0 3.384432 0 0 -0.040108 0 3.396922 0 0 -0.078957 -0.038784 0 3.37622 0 +N N60 1 0.87758346 0.90745746 0.35485711 1 0 -0.043372 0 3.016304 0 0 -0.030294 0 3.311292 0 0 -0.028257 0 3.320745 0 0 -0.071732 -0.031485 0 3.304693 0 +N N61 1 0.12241833 0.40745717 0.14514406 1 0 -0.043481 0 3.016381 0 0 -0.030419 0 3.311396 0 0 -0.028381 0 3.320845 0 0 -0.071773 -0.031607 0 3.304799 0 +N N62 1 0.12241760 0.09254224 0.64514284 1 0 -0.043552 0 3.016271 0 0 -0.030484 0 3.311286 0 0 -0.028456 0 3.320736 0 0 -0.071765 -0.031672 0 3.30469 0 +N N63 1 0.87758145 0.59254253 0.85485653 1 0 -0.043409 0 3.016268 0 0 -0.030325 0 3.311257 0 0 -0.028294 0 3.320707 0 0 -0.071707 -0.031512 0 3.304659 0 +N N64 1 0.91979020 0.80722583 0.28734060 1 0 -0.402735 0 3.118227 0 0 -0.344674 0 3.421529 0 0 -0.365282 0 3.433152 0 0 -0.236782 -0.330062 0 3.413327 0 +N N65 1 0.08020894 0.30722558 0.21265905 1 0 -0.402687 0 3.118266 0 0 -0.344634 0 3.421586 0 0 -0.365245 0 3.433207 0 0 -0.236778 -0.330029 0 3.41339 0 +N N66 1 0.08020832 0.19277387 0.71265883 1 0 -0.402694 0 3.118223 0 0 -0.344637 0 3.421517 0 0 -0.365228 0 3.43312 0 0 -0.23682 -0.330035 0 3.413324 0 +N N67 1 0.91979085 0.69277312 0.78734154 1 0 -0.402699 0 3.118241 0 0 -0.344677 0 3.421566 0 0 -0.365265 0 3.433168 0 0 -0.236799 -0.330079 0 3.413381 0 +N N68 1 0.10905274 0.78720486 0.15917078 1 0 -0.359508 0 3.430321 0 0 -0.298002 0 3.675986 0 0 -0.317712 0 3.684863 0 0 -0.37377 -0.284108 0 3.669963 0 +N N69 1 0.89094764 0.28720520 0.34083001 1 0 -0.359449 0 3.430371 0 0 -0.297945 0 3.676032 0 0 -0.317651 0 3.684887 0 0 -0.373767 -0.284048 0 3.670002 0 +N N70 1 0.89094834 0.21279484 0.84082828 1 0 -0.359478 0 3.430281 0 0 -0.297941 0 3.675899 0 0 -0.317639 0 3.684733 0 0 -0.373697 -0.284057 0 3.669899 0 +N N71 1 0.10905214 0.71279450 0.65917148 1 0 -0.359448 0 3.430399 0 0 -0.297935 0 3.676088 0 0 -0.317622 0 3.6849 0 0 -0.373756 -0.28402 0 3.670009 0 +O O72 1 0.21445819 0.08301201 0.05896043 1 0 -0.530845 0 2.164635 0 0 -0.468076 0 2.412191 0 0 -0.491695 0 2.40689 0 0 -0.290856 -0.451448 0 2.41526 0 +O O73 1 0.78553942 0.58301333 0.44103604 1 0 -0.530862 0 2.164717 0 0 -0.468072 0 2.412209 0 0 -0.491712 0 2.406963 0 0 -0.290854 -0.45145 0 2.415282 0 +O O74 1 0.78554287 0.91698669 0.94104042 1 0 -0.53081 0 2.164704 0 0 -0.468044 0 2.412244 0 0 -0.491671 0 2.406965 0 0 -0.290828 -0.451421 0 2.415318 0 +O O75 1 0.21445787 0.41698737 0.55895954 1 0 -0.53082 0 2.164755 0 0 -0.468052 0 2.412289 0 0 -0.491679 0 2.407013 0 0 -0.290833 -0.451428 0 2.415363 0 +O O76 1 0.27712269 0.18429069 0.45443268 1 0 -0.826366 0 1.951352 0 0 -0.767134 0 2.181829 0 0 -0.786863 0 2.147423 0 0 -0.581215 -0.7533 0 2.205713 0 +O O77 1 0.72287629 0.68429160 0.04556774 1 0 -0.82633 0 1.951313 0 0 -0.767103 0 2.181794 0 0 -0.786824 0 2.147386 0 0 -0.581197 -0.753268 0 2.205679 0 +O O78 1 0.72287584 0.81570801 0.54556675 1 0 -0.826311 0 1.951351 0 0 -0.767099 0 2.181867 0 0 -0.786831 0 2.147467 0 0 -0.581194 -0.753265 0 2.205752 0 +O O79 1 0.27712224 0.31570810 0.95443169 1 0 -0.826348 0 1.95131 0 0 -0.767131 0 2.181802 0 0 -0.786854 0 2.147392 0 0 -0.581206 -0.753296 0 2.205688 0 +O O80 1 0.30862904 0.63757067 0.99364912 1 0 -0.50246 0 2.121343 0 0 -0.442565 0 2.340159 0 0 -0.463235 0 2.336347 0 0 -0.289019 -0.42809 0 2.342567 0 +O O81 1 0.69137260 0.13757359 0.50635261 1 0 -0.50249 0 2.121391 0 0 -0.44259 0 2.340187 0 0 -0.463265 0 2.336375 0 0 -0.288977 -0.428122 0 2.342596 0 +O O82 1 0.69137075 0.36242803 0.00635147 1 0 -0.502459 0 2.12139 0 0 -0.442555 0 2.340178 0 0 -0.463223 0 2.336365 0 0 -0.288989 -0.428085 0 2.342586 0 +O O83 1 0.30862845 0.86242711 0.49364914 1 0 -0.502481 0 2.121404 0 0 -0.442598 0 2.340206 0 0 -0.463265 0 2.336375 0 0 -0.288989 -0.428132 0 2.342619 0 +O O84 1 0.45587878 0.23961122 0.24881072 1 0 -0.837548 0 1.977302 0 0 -0.768951 0 2.19794 0 0 -0.7926 0 2.164961 0 0 -0.579219 -0.752063 0 2.221156 0 +O O85 1 0.54412154 0.73961322 0.25119003 1 0 -0.837505 0 1.977326 0 0 -0.768937 0 2.197981 0 0 -0.792568 0 2.164985 0 0 -0.579206 -0.752047 0 2.221196 0 +O O86 1 0.54412102 0.76038748 0.75118898 1 0 -0.837551 0 1.977281 0 0 -0.768976 0 2.197959 0 0 -0.79261 0 2.164951 0 0 -0.579228 -0.752087 0 2.221174 0 +O O87 1 0.45587699 0.26038648 0.74880941 1 0 -0.837658 0 1.977329 0 0 -0.769075 0 2.197867 0 0 -0.792727 0 2.164897 0 0 -0.579251 -0.752188 0 2.221085 0 +O O88 1 0.38682583 0.92488160 0.86812398 1 0 -0.429882 0 2.085906 0 0 -0.38374 0 2.30157 0 0 -0.402569 0 2.299093 0 0 -0.271207 -0.370642 0 2.303015 0 +O O89 1 0.61317491 0.42488460 0.63187688 1 0 -0.429863 0 2.085852 0 0 -0.383776 0 2.301524 0 0 -0.402604 0 2.29906 0 0 -0.271237 -0.370677 0 2.302966 0 +O O90 1 0.61317267 0.07511710 0.13187814 1 0 -0.429933 0 2.085693 0 0 -0.383795 0 2.301377 0 0 -0.402642 0 2.298893 0 0 -0.271249 -0.370698 0 2.302815 0 +O O91 1 0.38682616 0.57511711 0.36812307 1 0 -0.429878 0 2.085789 0 0 -0.38376 0 2.301441 0 0 -0.40259 0 2.298971 0 0 -0.271229 -0.370662 0 2.302883 0 +O O92 1 0.44174849 0.98111758 0.33148253 1 0 -0.818684 0 1.927581 0 0 -0.748316 0 2.132657 0 0 -0.771026 0 2.104298 0 0 -0.56182 -0.732214 0 2.152709 0 +O O93 1 0.55825339 0.48111656 0.16851962 1 0 -0.81854 0 1.927589 0 0 -0.748117 0 2.132724 0 0 -0.770872 0 2.104449 0 0 -0.561768 -0.732007 0 2.152746 0 +O O94 1 0.55825383 0.01888313 0.66851948 1 0 -0.818735 0 1.927539 0 0 -0.748371 0 2.132595 0 0 -0.771081 0 2.104234 0 0 -0.56183 -0.732257 0 2.152621 0 +O O95 1 0.44174640 0.51888314 0.83148008 1 0 -0.818544 0 1.927596 0 0 -0.748104 0 2.132708 0 0 -0.770854 0 2.104421 0 0 -0.561755 -0.732003 0 2.152761 0 diff --git a/qmof_database/relaxed_structures/qmof-dd93e1c.cif b/qmof_database/relaxed_structures/qmof-dd93e1c.cif new file mode 100644 index 0000000000000000000000000000000000000000..71a71bd2861b3a3155257fe0430add88940f82c6 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-dd93e1c.cif @@ -0,0 +1,163 @@ +# generated using pymatgen +data_ZnH10C12(NO2)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.82497713 +_cell_length_b 9.51719108 +_cell_length_c 15.40824715 +_cell_angle_alpha 91.70564451 +_cell_angle_beta 89.99988470 +_cell_angle_gamma 90.00007983 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH10C12(NO2)2 +_chemical_formula_sum 'Zn4 H40 C48 N8 O16' +_cell_volume 1293.54978707 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.91453238 0.24676762 0.92157546 1 0 0.968441 0 1.917831 0 0 0.793295 0 2.369952 0 0 0.838318 0 2.322362 0 0 0.663257 0.761099 0 2.40259 0 +Zn Zn1 1 0.58546725 0.24676499 0.42157568 1 0 0.968383 0 1.91785 0 0 0.793234 0 2.369969 0 0 0.838252 0 2.322379 0 0 0.663247 0.761044 0 2.402611 0 +Zn Zn2 1 0.08546807 0.75323324 0.07842398 1 0 0.968423 0 1.917824 0 0 0.793295 0 2.369935 0 0 0.838319 0 2.322343 0 0 0.663245 0.761104 0 2.402576 0 +Zn Zn3 1 0.41453320 0.75323061 0.57842430 1 0 0.968423 0 1.917872 0 0 0.793239 0 2.370022 0 0 0.83826 0 2.322429 0 0 0.663217 0.761043 0 2.402661 0 +H H4 1 0.74917461 0.09957366 0.76768377 1 0 0.074622 0 0.951207 0 0 0.082781 0 1.014647 0 0 0.0847 0 1.014274 0 0 0.114209 0.081326 0 1.014972 0 +H H5 1 0.75082535 0.09957439 0.26768386 1 0 0.074611 0 0.951214 0 0 0.082769 0 1.014657 0 0 0.084687 0 1.014284 0 0 0.114202 0.081314 0 1.014979 0 +H H6 1 0.25082358 0.90042614 0.23231630 1 0 0.074593 0 0.95122 0 0 0.08275 0 1.014661 0 0 0.084668 0 1.014288 0 0 0.114201 0.081297 0 1.014986 0 +H H7 1 0.24917511 0.90042646 0.73231687 1 0 0.074628 0 0.951202 0 0 0.082787 0 1.014642 0 0 0.084706 0 1.014269 0 0 0.114214 0.081331 0 1.014966 0 +H H8 1 0.80875456 0.00984134 0.61658119 1 0 0.117598 0 0.965733 0 0 0.124164 0 1.028997 0 0 0.127489 0 1.028091 0 0 0.107736 0.121511 0 1.03016 0 +H H9 1 0.69124579 0.00984094 0.11658263 1 0 0.117602 0 0.965755 0 0 0.124129 0 1.029062 0 0 0.127447 0 1.028165 0 0 0.10774 0.121495 0 1.030205 0 +H H10 1 0.19124476 0.99015846 0.38341758 1 0 0.117598 0 0.96576 0 0 0.124128 0 1.029065 0 0 0.127446 0 1.028168 0 0 0.107724 0.121474 0 1.03023 0 +H H11 1 0.30875467 0.99015781 0.88341871 1 0 0.117603 0 0.965736 0 0 0.124169 0 1.028998 0 0 0.127495 0 1.028092 0 0 0.107741 0.121519 0 1.030163 0 +H H12 1 0.07464287 0.04667638 0.55937675 1 0 0.102153 0 0.951018 0 0 0.111893 0 1.013698 0 0 0.114968 0 1.010885 0 0 0.109607 0.109639 0 1.015607 0 +H H13 1 0.42535854 0.04667627 0.05937663 1 0 0.10216 0 0.950988 0 0 0.111894 0 1.013677 0 0 0.114966 0 1.010868 0 0 0.109585 0.109642 0 1.015582 0 +H H14 1 0.92535758 0.95332448 0.44062333 1 0 0.102167 0 0.950967 0 0 0.111902 0 1.013652 0 0 0.114974 0 1.010843 0 0 0.109581 0.109651 0 1.015558 0 +H H15 1 0.57464191 0.95332353 0.94062343 1 0 0.102143 0 0.951008 0 0 0.111874 0 1.013704 0 0 0.114947 0 1.010894 0 0 0.109582 0.109622 0 1.015613 0 +H H16 1 0.26270561 0.17078382 0.65380944 1 0 0.114855 0 0.93285 0 0 0.126524 0 0.985045 0 0 0.129563 0 0.984744 0 0 0.112978 0.124234 0 0.985478 0 +H H17 1 0.23729339 0.17078138 0.15381014 1 0 0.11482 0 0.932841 0 0 0.126494 0 0.985036 0 0 0.129531 0 0.984737 0 0 0.112958 0.124205 0 0.985465 0 +H H18 1 0.73729258 0.82921913 0.34619004 1 0 0.114825 0 0.932908 0 0 0.1265 0 0.985099 0 0 0.129538 0 0.9848 0 0 0.112966 0.124211 0 0.985529 0 +H H19 1 0.76270593 0.82921632 0.84618988 1 0 0.114855 0 0.932879 0 0 0.126542 0 0.98505 0 0 0.129581 0 0.984749 0 0 0.112989 0.124254 0 0.985481 0 +H H20 1 0.18535789 0.24723362 0.80518982 1 0 0.082615 0 0.951521 0 0 0.090433 0 1.017585 0 0 0.092651 0 1.016101 0 0 0.117448 0.088688 0 1.018904 0 +H H21 1 0.31464296 0.24723233 0.30518981 1 0 0.082627 0 0.951561 0 0 0.090444 0 1.01763 0 0 0.092663 0 1.016145 0 0 0.117447 0.0887 0 1.018946 0 +H H22 1 0.81464483 0.75276828 0.19481158 1 0 0.082572 0 0.951639 0 0 0.090393 0 1.017691 0 0 0.092612 0 1.016206 0 0 0.117423 0.08865 0 1.019008 0 +H H23 1 0.68535636 0.75276747 0.69481091 1 0 0.082601 0 0.95154 0 0 0.09041 0 1.017628 0 0 0.092628 0 1.016143 0 0 0.117431 0.088664 0 1.018943 0 +H H24 1 0.75874312 0.41820942 0.78090785 1 0 0.075607 0 0.947934 0 0 0.085034 0 1.012737 0 0 0.087133 0 1.011101 0 0 0.116162 0.083366 0 1.01411 0 +H H25 1 0.74125840 0.41820698 0.28090790 1 0 0.07561 0 0.947914 0 0 0.085027 0 1.012727 0 0 0.087136 0 1.011078 0 0 0.116172 0.083361 0 1.0141 0 +H H26 1 0.24125734 0.58179248 0.21909225 1 0 0.075625 0 0.94791 0 0 0.085051 0 1.012712 0 0 0.08715 0 1.011077 0 0 0.116159 0.083385 0 1.014084 0 +H H27 1 0.25874205 0.58179177 0.71909215 1 0 0.075628 0 0.947934 0 0 0.085057 0 1.012736 0 0 0.087155 0 1.011102 0 0 0.116178 0.08339 0 1.014112 0 +H H28 1 0.50544967 0.51870590 0.75050820 1 0 0.11191 0 0.988282 0 0 0.116583 0 1.056673 0 0 0.120429 0 1.054835 0 0 0.102479 0.113701 0 1.05823 0 +H H29 1 0.99454984 0.51870483 0.25050733 1 0 0.11188 0 0.988288 0 0 0.116595 0 1.056641 0 0 0.12044 0 1.054803 0 0 0.102497 0.113711 0 1.058208 0 +H H30 1 0.49455078 0.48129390 0.24949187 1 0 0.111904 0 0.988293 0 0 0.116584 0 1.056667 0 0 0.120429 0 1.05483 0 0 0.102487 0.113705 0 1.058219 0 +H H31 1 0.00544948 0.48129603 0.74949210 1 0 0.111931 0 0.988273 0 0 0.116606 0 1.056651 0 0 0.120452 0 1.054814 0 0 0.102505 0.113724 0 1.058212 0 +H H32 1 0.29109196 0.47525479 0.85769925 1 0 0.103618 0 0.961311 0 0 0.111707 0 1.025309 0 0 0.115103 0 1.022163 0 0 0.107 0.109043 0 1.027898 0 +H H33 1 0.20890792 0.47525757 0.35769879 1 0 0.103594 0 0.961334 0 0 0.111686 0 1.025326 0 0 0.115081 0 1.02218 0 0 0.107005 0.109022 0 1.027915 0 +H H34 1 0.70890736 0.52474501 0.14230016 1 0 0.103631 0 0.961325 0 0 0.111722 0 1.025315 0 0 0.115117 0 1.02217 0 0 0.10701 0.109058 0 1.027902 0 +H H35 1 0.79109253 0.52474434 0.64230067 1 0 0.103604 0 0.961323 0 0 0.111689 0 1.02533 0 0 0.115085 0 1.022183 0 0 0.106999 0.109023 0 1.027918 0 +H H36 1 0.34397901 0.32307274 0.98366742 1 0 0.115171 0 0.940495 0 0 0.12479 0 0.998172 0 0 0.12806 0 0.997405 0 0 0.10931 0.122317 0 0.998995 0 +H H37 1 0.15602246 0.32307440 0.48366764 1 0 0.115215 0 0.940443 0 0 0.124821 0 0.998154 0 0 0.128091 0 0.99739 0 0 0.109318 0.122356 0 0.998945 0 +H H38 1 0.65602144 0.67692706 0.01633265 1 0 0.115191 0 0.94048 0 0 0.124811 0 0.998157 0 0 0.12808 0 0.997391 0 0 0.109326 0.122336 0 0.998977 0 +H H39 1 0.84398026 0.67692645 0.51633244 1 0 0.115222 0 0.94043 0 0 0.124837 0 0.998119 0 0 0.128108 0 0.997351 0 0 0.109316 0.122365 0 0.998935 0 +H H40 1 0.60913602 0.23246963 0.00398918 1 0 0.079727 0 0.961792 0 0 0.087115 0 1.029182 0 0 0.089221 0 1.027763 0 0 0.114845 0.085426 0 1.030379 0 +H H41 1 0.89086619 0.23247013 0.50398829 1 0 0.079749 0 0.961766 0 0 0.087137 0 1.029158 0 0 0.089241 0 1.027741 0 0 0.114834 0.085448 0 1.030353 0 +H H42 1 0.39086443 0.76753122 0.99601156 1 0 0.079729 0 0.961748 0 0 0.087119 0 1.029132 0 0 0.089224 0 1.027714 0 0 0.114836 0.085431 0 1.030328 0 +H H43 1 0.10913653 0.76753178 0.49601181 1 0 0.079739 0 0.961759 0 0 0.087125 0 1.029148 0 0 0.089231 0 1.02773 0 0 0.114835 0.085433 0 1.030349 0 +C C44 1 0.86169394 0.11195182 0.73982114 1 0 0.121278 0 3.71413 0 0 0.090898 0 3.962597 0 0 0.097255 0 3.981713 0 0 0.046132 0.086943 0 3.949373 0 +C C45 1 0.63830613 0.11195031 0.23982197 1 0 0.121285 0 3.71404 0 0 0.090923 0 3.9625 0 0 0.097281 0 3.981615 0 0 0.046147 0.086971 0 3.949277 0 +C C46 1 0.13830538 0.88805113 0.26017834 1 0 0.121343 0 3.714127 0 0 0.090988 0 3.962582 0 0 0.097345 0 3.981695 0 0 0.046174 0.087033 0 3.949356 0 +C C47 1 0.36169319 0.88804844 0.76017937 1 0 0.121286 0 3.714118 0 0 0.090898 0 3.962586 0 0 0.097256 0 3.981703 0 0 0.046125 0.086945 0 3.949361 0 +C C48 1 0.89521595 0.06301259 0.65591337 1 0 -0.122791 0 3.718503 0 0 -0.131097 0 3.962931 0 0 -0.138687 0 3.984734 0 0 -0.082108 -0.126118 0 3.948301 0 +C C49 1 0.60478208 0.06300999 0.15591423 1 0 -0.122793 0 3.718393 0 0 -0.131066 0 3.962831 0 0 -0.138648 0 3.984632 0 0 -0.082113 -0.126103 0 3.948196 0 +C C50 1 0.10478224 0.93699036 0.34408545 1 0 -0.122819 0 3.718449 0 0 -0.131096 0 3.962871 0 0 -0.138678 0 3.984673 0 0 -0.082112 -0.126117 0 3.948246 0 +C C51 1 0.39521724 0.93698666 0.84408708 1 0 -0.122825 0 3.718474 0 0 -0.131131 0 3.962903 0 0 -0.138721 0 3.984705 0 0 -0.082131 -0.126154 0 3.948279 0 +C C52 1 0.04109369 0.08416135 0.62397288 1 0 -0.00027 0 3.71087 0 0 -0.021643 0 3.96253 0 0 -0.017859 0 3.980717 0 0 -0.064209 -0.02358 0 3.949466 0 +C C53 1 0.45890528 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0.121856 0 3.714048 0 0 0.091845 0 3.962159 0 0 0.09825 0 3.98111 0 0 0.045678 0.087836 0 3.949301 0 +C C67 1 0.16373567 0.59891671 0.67548997 1 0 0.121824 0 3.714141 0 0 0.0918 0 3.962248 0 0 0.098198 0 3.981197 0 0 0.045621 0.087789 0 3.9494 0 +C C68 1 0.52147563 0.45787310 0.80861105 1 0 -0.130191 0 3.739478 0 0 -0.139815 0 3.985012 0 0 -0.147521 0 4.00718 0 0 -0.088828 -0.135025 0 3.970249 0 +C C69 1 0.97852358 0.45787200 0.30860956 1 0 -0.130084 0 3.739286 0 0 -0.139773 0 3.984866 0 0 -0.147481 0 4.007038 0 0 -0.088781 -0.134984 0 3.970111 0 +C C70 1 0.47852482 0.54212670 0.19138966 1 0 -0.130138 0 3.739439 0 0 -0.139748 0 3.984951 0 0 -0.147454 0 4.007119 0 0 -0.088798 -0.134957 0 3.97019 0 +C C71 1 0.02147574 0.54212990 0.69139055 1 0 -0.130177 0 3.739508 0 0 -0.139781 0 3.985019 0 0 -0.147488 0 4.007188 0 0 -0.08882 -0.134996 0 3.970265 0 +C C72 1 0.40425481 0.43191644 0.86680059 1 0 -0.010134 0 3.711895 0 0 -0.02781 0 3.957494 0 0 -0.024789 0 3.976635 0 0 -0.067398 -0.029668 0 3.94481 0 +C C73 1 0.09574497 0.43191698 0.36679892 1 0 -0.010057 0 3.711757 0 0 -0.027713 0 3.95737 0 0 -0.024691 0 3.97651 0 0 -0.067415 -0.029573 0 3.944683 0 +C C74 1 0.59574565 0.56808336 0.13319883 1 0 -0.010115 0 3.711875 0 0 -0.027788 0 3.957467 0 0 -0.024767 0 3.976607 0 0 -0.067373 -0.029645 0 3.94478 0 +C C75 1 0.90425435 0.56808598 0.63320056 1 0 -0.010046 0 3.711853 0 0 -0.027724 0 3.95744 0 0 -0.024702 0 3.976581 0 0 -0.067355 -0.029582 0 3.944753 0 +C C76 1 0.43343883 0.34867317 0.93802615 1 0 -0.116426 0 3.722679 0 0 -0.12841 0 3.973262 0 0 -0.135942 0 3.99598 0 0 -0.082063 -0.123674 0 3.95838 0 +C C77 1 0.06656057 0.34867367 0.43802581 1 0 -0.116539 0 3.722673 0 0 -0.128528 0 3.973262 0 0 -0.136061 0 3.995979 0 0 -0.082076 -0.123784 0 3.958374 0 +C C78 1 0.56656162 0.65132768 0.06197393 1 0 -0.116506 0 3.722715 0 0 -0.128501 0 3.973316 0 0 -0.136032 0 3.996032 0 0 -0.082129 -0.123761 0 3.958426 0 +C C79 1 0.93343988 0.65132823 0.56197495 1 0 -0.116543 0 3.722655 0 0 -0.128532 0 3.973235 0 0 -0.136066 0 3.995955 0 0 -0.082112 -0.123794 0 3.958349 0 +C C80 1 0.57918986 0.29656924 0.94924795 1 0 0.12535 0 3.697834 0 0 0.095476 0 3.94658 0 0 0.10169 0 3.966213 0 0 0.046315 0.091479 0 3.933204 0 +C C81 1 0.92080975 0.29657017 0.44924785 1 0 0.125311 0 3.697817 0 0 0.095426 0 3.946572 0 0 0.101635 0 3.966202 0 0 0.046302 0.091434 0 3.933188 0 +C C82 1 0.42081060 0.70343056 0.05075276 1 0 0.125397 0 3.697776 0 0 0.095524 0 3.946536 0 0 0.10174 0 3.966168 0 0 0.046354 0.091529 0 3.933151 0 +C C83 1 0.07919070 0.70343173 0.55075290 1 0 0.125282 0 3.697768 0 0 0.095407 0 3.94652 0 0 0.101616 0 3.966149 0 0 0.046273 0.091411 0 3.933142 0 +C C84 1 0.96363564 0.47701738 0.04365873 1 0 0.52415 0 3.920057 0 0 0.483934 0 4.208302 0 0 0.513281 0 4.20134 0 0 0.19754 0.464021 0 4.212028 0 +C C85 1 0.53637246 0.47700904 0.54365614 1 0 0.524199 0 3.919908 0 0 0.483928 0 4.208169 0 0 0.513273 0 4.201207 0 0 0.197549 0.464015 0 4.211894 0 +C C86 1 0.03637048 0.52298557 0.95634204 1 0 0.524162 0 3.91991 0 0 0.483894 0 4.208185 0 0 0.51324 0 4.201222 0 0 0.197552 0.463984 0 4.211913 0 +C C87 1 0.46363819 0.52297920 0.45634111 1 0 0.524243 0 3.919974 0 0 0.484034 0 4.20821 0 0 0.513381 0 4.201248 0 0 0.197606 0.464122 0 4.211935 0 +C C88 1 0.91504673 0.97730108 0.00089877 1 0 0.522894 0 3.924432 0 0 0.483184 0 4.210754 0 0 0.512768 0 4.203091 0 0 0.199741 0.46308 0 4.215083 0 +C C89 1 0.58494868 0.97730120 0.50089953 1 0 0.523079 0 3.924254 0 0 0.483388 0 4.210537 0 0 0.512974 0 4.202869 0 0 0.199815 0.463277 0 4.214869 0 +C C90 1 0.08494919 0.02270187 0.99909940 1 0 0.523216 0 3.924105 0 0 0.483521 0 4.210403 0 0 0.513109 0 4.202734 0 0 0.199863 0.463413 0 4.214734 0 +C C91 1 0.41504611 0.02269860 0.49910183 1 0 0.522862 0 3.92464 0 0 0.483122 0 4.210984 0 0 0.512707 0 4.203323 0 0 0.199743 0.463019 0 4.215313 0 +N N92 1 0.96493269 0.17619600 0.79149915 1 0 -0.326368 0 3.292157 0 0 -0.24774 0 3.556473 0 0 -0.266153 0 3.573965 0 0 -0.324464 -0.235383 0 3.544432 0 +N N93 1 0.53506956 0.17619751 0.29150016 1 0 -0.32636 0 3.292072 0 0 -0.247771 0 3.556448 0 0 -0.266185 0 3.573942 0 0 -0.324485 -0.23541 0 3.5444 0 +N N94 1 0.03507117 0.82380380 0.20849962 1 0 -0.3264 0 3.292097 0 0 -0.247826 0 3.556473 0 0 -0.26624 0 3.573965 0 0 -0.324507 -0.235465 0 3.544429 0 +N N95 1 0.46493089 0.82380334 0.70850057 1 0 -0.326381 0 3.292104 0 0 -0.247738 0 3.556415 0 0 -0.266154 0 3.57391 0 0 -0.324441 -0.235378 0 3.544367 0 +N N96 1 0.69268035 0.32214128 0.89348687 1 0 -0.3272 0 3.301295 0 0 -0.248963 0 3.565463 0 0 -0.267536 0 3.583547 0 0 -0.325392 -0.236712 0 3.552917 0 +N N97 1 0.80731949 0.32213997 0.39348687 1 0 -0.327139 0 3.301159 0 0 -0.248878 0 3.565304 0 0 -0.267434 0 3.583374 0 0 -0.325338 -0.23663 0 3.552761 0 +N N98 1 0.30732010 0.67785957 0.10651321 1 0 -0.327172 0 3.301178 0 0 -0.248945 0 3.565361 0 0 -0.267519 0 3.583445 0 0 -0.325385 -0.236686 0 3.552807 0 +N N99 1 0.19268096 0.67785983 0.60651320 1 0 -0.327047 0 3.301076 0 0 -0.248798 0 3.565241 0 0 -0.267353 0 3.583305 0 0 -0.325313 -0.236553 0 3.552701 0 +O O100 1 0.81936704 0.06090859 0.96894838 1 0 -0.584785 0 2.094895 0 0 -0.528499 0 2.3555 0 0 -0.553544 0 2.345558 0 0 -0.306916 -0.510291 0 2.361247 0 +O O101 1 0.68062422 0.06090187 0.46894907 1 0 -0.584893 0 2.095055 0 0 -0.528567 0 2.355585 0 0 -0.553605 0 2.345635 0 0 -0.30698 -0.510388 0 2.361402 0 +O O102 1 0.18062662 0.93909857 0.03105118 1 0 -0.584981 0 2.094832 0 0 -0.528665 0 2.355383 0 0 -0.553706 0 2.34543 0 0 -0.306985 -0.510484 0 2.3612 0 +O O103 1 0.31936264 0.93908741 0.53105145 1 0 -0.584797 0 2.094926 0 0 -0.528472 0 2.355497 0 0 -0.553519 0 2.345559 0 0 -0.306923 -0.510259 0 2.361232 0 +O O104 1 0.90334757 0.35692977 0.04565281 1 0 -0.568657 0 2.039028 0 0 -0.517609 0 2.278623 0 0 -0.540752 0 2.268739 0 0 -0.31523 -0.501137 0 2.28482 0 +O O105 1 0.59665468 0.35692780 0.54565286 1 0 -0.568627 0 2.039091 0 0 -0.517578 0 2.278708 0 0 -0.54072 0 2.268825 0 0 -0.315229 -0.501105 0 2.284905 0 +O O106 1 0.09665628 0.64306898 0.95434659 1 0 -0.56866 0 2.03908 0 0 -0.517603 0 2.278694 0 0 -0.540745 0 2.268809 0 0 -0.315232 -0.501131 0 2.284891 0 +O O107 1 0.40334577 0.64307200 0.45434720 1 0 -0.568735 0 2.038749 0 0 -0.5177 0 2.278358 0 0 -0.540848 0 2.268476 0 0 -0.315275 -0.501224 0 2.284554 0 +O O108 1 0.96934892 0.56545225 0.10711747 1 0 -0.594339 0 2.101908 0 0 -0.536669 0 2.359397 0 0 -0.561829 0 2.349073 0 0 -0.310288 -0.518441 0 2.365642 0 +O O109 1 0.53065569 0.56545020 0.60711890 1 0 -0.594501 0 2.101697 0 0 -0.536729 0 2.359132 0 0 -0.561892 0 2.348808 0 0 -0.310329 -0.518498 0 2.365373 0 +O O110 1 0.03065493 0.43454545 0.89288061 1 0 -0.594411 0 2.101723 0 0 -0.536697 0 2.359243 0 0 -0.561862 0 2.348922 0 0 -0.310324 -0.51845 0 2.365444 0 +O O111 1 0.46934703 0.43454960 0.39288376 1 0 -0.594326 0 2.102094 0 0 -0.536656 0 2.359572 0 0 -0.561813 0 2.349246 0 0 -0.310268 -0.518438 0 2.365834 0 +O O112 1 0.88315528 0.86113336 0.03426104 1 0 -0.578256 0 2.050252 0 0 -0.527453 0 2.299651 0 0 -0.551231 0 2.290138 0 0 -0.309071 -0.510456 0 2.305561 0 +O O113 1 0.61684550 0.86112721 0.53426294 1 0 -0.578282 0 2.049938 0 0 -0.527503 0 2.299362 0 0 -0.551278 0 2.289832 0 0 -0.309056 -0.510499 0 2.305269 0 +O O114 1 0.11684517 0.13887275 0.96573719 1 0 -0.578313 0 2.050086 0 0 -0.52754 0 2.299517 0 0 -0.551313 0 2.289986 0 0 -0.309061 -0.510537 0 2.305425 0 +O O115 1 0.38315269 0.13886418 0.46574021 1 0 -0.578191 0 2.050391 0 0 -0.527364 0 2.299787 0 0 -0.55114 0 2.290271 0 0 -0.309022 -0.510368 0 2.305693 0 diff --git a/qmof_database/relaxed_structures/qmof-ddad97c.cif b/qmof_database/relaxed_structures/qmof-ddad97c.cif new file mode 100644 index 0000000000000000000000000000000000000000..7bc841aec068240dc886fb894ea76b5d3d799e32 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-ddad97c.cif @@ -0,0 +1,227 @@ +# generated using pymatgen +data_Zn2H12C42N12ClO28 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 16.58396461 +_cell_length_b 17.89256392 +_cell_length_c 28.84712643 +_cell_angle_alpha 90.80971804 +_cell_angle_beta 89.90651071 +_cell_angle_gamma 90.02189170 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn2H12C42N12ClO28 +_chemical_formula_sum 'Zn4 H24 C84 N24 Cl2 O56' +_cell_volume 8558.93092165 +_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 0.58235554 0.50097414 0.49895283 1 1.296324 0 0.6752 0.818721 0 2.424414 0 +Zn Zn1 1 0.41466495 0.49896484 0.50161516 1 1.280094 0 0.672711 0.819616 0 2.419067 0 +Zn Zn2 1 0.41604270 0.50173617 0.87947964 1 1.270203 0 0.67112 0.817902 0 2.422307 0 +Zn Zn3 1 0.58407687 0.50444246 0.88107583 1 1.269219 0 0.67282 0.814949 0 2.452698 0 +H H4 1 0.28504950 0.59500536 0.54342769 1 0.204754 0 0.146781 0.13436 0 0.969327 0 +H H5 1 0.28406526 0.39729409 0.46551409 1 0.189175 0 0.14728 0.134503 0 0.9644 0 +H H6 1 0.71081557 0.55200513 0.56451061 1 0.202562 0 0.146905 0.13964 0 0.973369 0 +H H7 1 0.71421146 0.45242088 0.43328021 1 0.207209 0 0.145301 0.133147 0 0.97527 0 +H H8 1 0.61668923 0.73414713 0.47323410 1 0.15683 0 0.126201 0.143824 0 0.980706 0 +H H9 1 0.37073191 0.74151669 0.52160208 1 0.142973 0 0.123125 0.138486 0 0.989692 0 +H H10 1 0.62326440 0.26582031 0.53121766 1 0.164256 0 0.124789 0.140716 0 0.988631 0 +H H11 1 0.37696893 0.25706143 0.48390171 1 0.156476 0 0.124318 0.138821 0 0.987092 0 +H H12 1 0.58025566 0.39641535 0.77625785 1 0.059045 0 0.097967 0.107873 0 1.029653 0 +H H13 1 0.63797657 0.28968520 0.73276876 1 0.0657 0 0.106091 0.104357 0 0.985966 0 +H 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0000000000000000000000000000000000000000..2d8702dffcb2bb6bb35b75ab6f963a22f25f9628 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-ddb13bd.cif @@ -0,0 +1,179 @@ +# generated using pymatgen +data_TbPH11C9SNO9 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.73698754 +_cell_length_b 13.37975797 +_cell_length_c 15.00429034 +_cell_angle_alpha 90.57947479 +_cell_angle_beta 89.99999885 +_cell_angle_gamma 89.99998191 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural TbPH11C9SNO9 +_chemical_formula_sum 'Tb4 P4 H44 C36 S4 N4 O36' +_cell_volume 1352.40649930 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Tb Tb0 1 0.87505710 0.54815552 0.61927176 1 0 2.365103 0 1.605498 0 0 2.29751 0 1.928187 0 0 2.337831 0 1.889625 0 0 1.545249 2.202575 0 2.07537 0 +Tb Tb1 1 0.37505769 0.45184385 0.88072885 1 0 2.365082 0 1.605512 0 0 2.297483 0 1.928203 0 0 2.337805 0 1.889641 0 0 1.545251 2.202548 0 2.075383 0 +Tb Tb2 1 0.12494145 0.45184402 0.38073070 1 0 2.365079 0 1.605462 0 0 2.29748 0 1.928153 0 0 2.337801 0 1.889592 0 0 1.545218 2.202516 0 2.075375 0 +Tb Tb3 1 0.62493344 0.54815569 0.11927027 1 0 2.365109 0 1.605414 0 0 2.297514 0 1.928098 0 0 2.337834 0 1.889537 0 0 1.54525 2.202563 0 2.075298 0 +P P4 1 0.86891049 0.37751293 0.80313657 1 0 1.530439 0 4.956202 0 0 1.366271 0 5.469913 0 0 1.419125 0 5.423491 0 0 0.373964 1.328355 0 5.493875 0 +P P5 1 0.36891097 0.62248720 0.69686605 1 0 1.530543 0 4.955888 0 0 1.366385 0 5.469589 0 0 1.41924 0 5.423164 0 0 0.373998 1.32847 0 5.49355 0 +P P6 1 0.13108064 0.62248736 0.19686190 1 0 1.530211 0 4.956171 0 0 1.366035 0 5.469932 0 0 1.418895 0 5.423505 0 0 0.37386 1.328119 0 5.493889 0 +P P7 1 0.63108610 0.37751235 0.30313774 1 0 1.530475 0 4.955929 0 0 1.366307 0 5.469652 0 0 1.419166 0 5.423221 0 0 0.37395 1.328389 0 5.493611 0 +H H8 1 0.85245956 0.22482344 0.94300130 1 0 0.135005 0 0.93601 0 0 0.144514 0 0.990437 0 0 0.148604 0 0.988681 0 0 0.122674 0.14133 0 0.992434 0 +H H9 1 0.35245550 0.77517743 0.55700199 1 0 0.134816 0 0.935995 0 0 0.144378 0 0.99038 0 0 0.14847 0 0.988615 0 0 0.122593 0.141194 0 0.992377 0 +H H10 1 0.14753305 0.77517385 0.05699448 1 0 0.134997 0 0.935981 0 0 0.144532 0 0.99039 0 0 0.148621 0 0.988633 0 0 0.122696 0.141347 0 0.992387 0 +H H11 1 0.64754157 0.22482360 0.44300048 1 0 0.135014 0 0.935963 0 0 0.14459 0 0.990322 0 0 0.148682 0 0.988557 0 0 0.122674 0.141405 0 0.99232 0 +H H12 1 0.85389646 0.03814680 0.93620797 1 0 0.096374 0 0.928503 0 0 0.111932 0 0.982592 0 0 0.114301 0 0.980858 0 0 0.113692 0.110229 0 0.983784 0 +H H13 1 0.35389674 0.96185258 0.56379531 1 0 0.096358 0 0.92847 0 0 0.111901 0 0.982584 0 0 0.114271 0 0.980849 0 0 0.113668 0.110199 0 0.983777 0 +H H14 1 0.14610506 0.96185049 0.06378914 1 0 0.09651 0 0.928637 0 0 0.112044 0 0.982722 0 0 0.114412 0 0.980991 0 0 0.113764 0.11034 0 0.983912 0 +H H15 1 0.64610627 0.03814770 0.43620649 1 0 0.096351 0 0.928468 0 0 0.111894 0 0.982583 0 0 0.114264 0 0.980847 0 0 0.113668 0.110192 0 0.983776 0 +H H16 1 0.85141586 0.87931676 0.84281568 1 0 0.115918 0 0.951477 0 0 0.125109 0 1.012521 0 0 0.128662 0 1.010022 0 0 0.105764 0.122487 0 1.014406 0 +H H17 1 0.35141369 0.12068411 0.65718361 1 0 0.115939 0 0.95138 0 0 0.125131 0 1.012428 0 0 0.128671 0 1.00994 0 0 0.105776 0.12251 0 1.014312 0 +H H18 1 0.14859160 0.12068352 0.15718079 1 0 0.115919 0 0.951436 0 0 0.125171 0 1.012407 0 0 0.128686 0 1.009956 0 0 0.105771 0.122546 0 1.014299 0 +H H19 1 0.64858486 0.87931617 0.34281619 1 0 0.115946 0 0.951373 0 0 0.125136 0 1.012427 0 0 0.128702 0 1.009907 0 0 0.105785 0.122517 0 1.014309 0 +H H20 1 0.85728498 0.80020941 0.69264166 1 0 0.118937 0 0.951774 0 0 0.126985 0 1.014973 0 0 0.130328 0 1.013277 0 0 0.113587 0.124762 0 1.015611 0 +H H21 1 0.35728276 0.19978997 0.80735828 1 0 0.118945 0 0.951735 0 0 0.126983 0 1.014945 0 0 0.130327 0 1.013246 0 0 0.113601 0.124758 0 1.015602 0 +H H22 1 0.14272396 0.19979012 0.30735480 1 0 0.118977 0 0.951703 0 0 0.126998 0 1.014925 0 0 0.130345 0 1.013222 0 0 0.113598 0.124767 0 1.015584 0 +H H23 1 0.64271876 0.80021107 0.19264153 1 0 0.118986 0 0.951686 0 0 0.127014 0 1.014902 0 0 0.13036 0 1.0132 0 0 0.113606 0.124786 0 1.015569 0 +H H24 1 0.86167861 0.90265664 0.55779945 1 0 0.099335 0 0.94863 0 0 0.110483 0 1.006505 0 0 0.11331 0 1.004844 0 0 0.10487 0.108231 0 1.008092 0 +H H25 1 0.36168832 0.09734647 0.94220119 1 0 0.099359 0 0.948643 0 0 0.11049 0 1.006537 0 0 0.113317 0 1.004877 0 0 0.104868 0.108237 0 1.008123 0 +H H26 1 0.13832143 0.09734289 0.44219835 1 0 0.099355 0 0.948584 0 0 0.110525 0 1.006434 0 0 0.113354 0 1.004768 0 0 0.104872 0.108271 0 1.008022 0 +H H27 1 0.63832211 0.90265606 0.05779862 1 0 0.099319 0 0.948572 0 0 0.110453 0 1.006473 0 0 0.113281 0 1.00481 0 0 0.104849 0.108201 0 1.00806 0 +H H28 1 0.86385639 0.09091906 0.56956817 1 0 0.119709 0 0.963108 0 0 0.127242 0 1.026217 0 0 0.130762 0 1.024702 0 0 0.108311 0.124686 0 1.027402 0 +H H29 1 0.36386708 0.90908555 0.93043448 1 0 0.119707 0 0.963025 0 0 0.127164 0 1.026248 0 0 0.130681 0 1.024736 0 0 0.108308 0.124608 0 1.027433 0 +H H30 1 0.13613474 0.90907973 0.43043029 1 0 0.119756 0 0.963031 0 0 0.127249 0 1.026181 0 0 0.130766 0 1.02467 0 0 0.108343 0.124694 0 1.027366 0 +H H31 1 0.63614186 0.09091847 0.06956801 1 0 0.119702 0 0.963063 0 0 0.127209 0 1.026216 0 0 0.130728 0 1.024702 0 0 0.108311 0.124653 0 1.027401 0 +H H32 1 0.86326558 0.23233005 0.66188903 1 0 0.316414 0 0.91256 0 0 0.291312 0 0.980428 0 0 0.300891 0 0.972826 0 0 0.315064 0.284343 0 0.986361 0 +H H33 1 0.36326745 0.76767157 0.83811226 1 0 0.316459 0 0.912523 0 0 0.291438 0 0.980283 0 0 0.301022 0 0.97267 0 0 0.315085 0.284462 0 0.98621 0 +H H34 1 0.13672852 0.76767023 0.33810610 1 0 0.316392 0 0.912477 0 0 0.291342 0 0.980309 0 0 0.300924 0 0.972697 0 0 0.315048 0.284368 0 0.986239 0 +H H35 1 0.63673704 0.23233021 0.16188888 1 0 0.31648 0 0.912478 0 0 0.291454 0 0.98025 0 0 0.301038 0 0.972638 0 0 0.315094 0.284477 0 0.986179 0 +H H36 1 0.05528860 0.61085173 0.79214989 1 0 0.437693 0 0.859257 0 0 0.410834 0 0.916422 0 0 0.420748 0 0.901787 0 0 0.311135 0.403722 0 0.926562 0 +H H37 1 0.55529108 0.38914620 0.70785204 1 0 0.437726 0 0.859212 0 0 0.410853 0 0.916409 0 0 0.42077 0 0.901766 0 0 0.311125 0.403742 0 0.926549 0 +H H38 1 0.94470995 0.38914781 0.20785123 1 0 0.437674 0 0.859277 0 0 0.410821 0 0.916432 0 0 0.420734 0 0.901797 0 0 0.311122 0.403709 0 0.926572 0 +H H39 1 0.44470450 0.61085333 0.29214575 1 0 0.437686 0 0.85927 0 0 0.410825 0 0.916438 0 0 0.420739 0 0.901803 0 0 0.311139 0.403714 0 0.926579 0 +H H40 1 0.83695695 0.65195514 0.81028783 1 0 0.46225 0 0.818933 0 0 0.434807 0 0.874667 0 0 0.444987 0 0.859754 0 0 0.309624 0.427108 0 0.885904 0 +H H41 1 0.33695761 0.34804274 0.68971344 1 0 0.462277 0 0.818882 0 0 0.434833 0 0.874619 0 0 0.445014 0 0.859705 0 0 0.309608 0.427132 0 0.885859 0 +H H42 1 0.16304160 0.34804290 0.18971329 1 0 0.462246 0 0.818926 0 0 0.4348 0 0.874666 0 0 0.444981 0 0.859752 0 0 0.309594 0.427099 0 0.885907 0 +H H43 1 0.66303649 0.65195530 0.31028768 1 0 0.462256 0 0.818929 0 0 0.434803 0 0.874681 0 0 0.444983 0 0.859767 0 0 0.3096 0.427103 0 0.885919 0 +H H44 1 0.70919964 0.36825241 0.55030607 1 0 0.42297 0 0.87146 0 0 0.394831 0 0.937468 0 0 0.404872 0 0.922566 0 0 0.301266 0.387706 0 0.94784 0 +H H45 1 0.20919715 0.63174623 0.94969387 1 0 0.422936 0 0.871523 0 0 0.394785 0 0.937548 0 0 0.404829 0 0.922639 0 0 0.301248 0.387658 0 0.947922 0 +H H46 1 0.29080336 0.63174787 0.44969573 1 0 0.422927 0 0.871538 0 0 0.39478 0 0.937549 0 0 0.404822 0 0.922644 0 0 0.301233 0.387655 0 0.947922 0 +H H47 1 0.79080289 0.36825255 0.05030525 1 0 0.422945 0 0.87148 0 0 0.394797 0 0.937514 0 0 0.404841 0 0.922606 0 0 0.301269 0.387671 0 0.947886 0 +H H48 1 0.66393013 0.44372994 0.47622249 1 0 0.444535 0 0.839318 0 0 0.417788 0 0.903595 0 0 0.42773 0 0.888952 0 0 0.312586 0.410683 0 0.913736 0 +H H49 1 0.16392918 0.55626901 0.02377715 1 0 0.444539 0 0.839318 0 0 0.417801 0 0.903577 0 0 0.427742 0 0.888936 0 0 0.312598 0.410695 0 0.913719 0 +H H50 1 0.33606842 0.55626811 0.52377796 1 0 0.444522 0 0.839324 0 0 0.41778 0 0.9036 0 0 0.427722 0 0.888958 0 0 0.312579 0.410675 0 0.91374 0 +H H51 1 0.83606789 0.44373277 0.97622266 1 0 0.444501 0 0.83934 0 0 0.417757 0 0.903629 0 0 0.427699 0 0.888986 0 0 0.312594 0.410651 0 0.91377 0 +C C52 1 0.85830193 0.24030487 0.80025017 1 0 0.018857 0 3.556118 0 0 0.02744 0 3.808377 0 0 0.034285 0 3.819472 0 0 0.150404 0.022357 0 3.802844 0 +C C53 1 0.35830084 0.75969525 0.69975244 1 0 0.018788 0 3.556206 0 0 0.027372 0 3.80845 0 0 0.03421 0 3.819546 0 0 0.150428 0.022288 0 3.802918 0 +C C54 1 0.14169217 0.75969466 0.19974695 1 0 0.01885 0 3.556009 0 0 0.027429 0 3.808318 0 0 0.034268 0 3.819411 0 0 0.150413 0.022346 0 3.802788 0 +C C55 1 0.64169325 0.24030429 0.30024935 1 0 0.018814 0 3.55625 0 0 0.027393 0 3.808536 0 0 0.03423 0 3.819635 0 0 0.150367 0.02231 0 3.803 0 +C C56 1 0.85691706 0.18488311 0.87958263 1 0 -0.075721 0 3.670545 0 0 -0.098576 0 3.926755 0 0 -0.106313 0 3.945588 0 0 -0.06093 -0.094066 0 3.915462 0 +C C57 1 0.35691297 0.81511851 0.62042133 1 0 -0.075483 0 3.67052 0 0 -0.098344 0 3.92664 0 0 -0.106076 0 3.945475 0 0 -0.060886 -0.093837 0 3.915349 0 +C C58 1 0.14307853 0.81511567 0.12041383 1 0 -0.075651 0 3.670375 0 0 -0.098543 0 3.926618 0 0 -0.106275 0 3.945448 0 0 -0.060984 -0.094033 0 3.915325 0 +C C59 1 0.64307965 0.18488402 0.37958182 1 0 -0.075712 0 3.670475 0 0 -0.098628 0 3.926668 0 0 -0.106361 0 3.9455 0 0 -0.060918 -0.094118 0 3.915376 0 +C C60 1 0.85597008 0.08195496 0.87525011 1 0 -0.020887 0 3.672277 0 0 -0.04867 0 3.925444 0 0 -0.042733 0 3.941228 0 0 -0.049142 -0.052339 0 3.914825 0 +C C61 1 0.35597038 0.91804517 0.62475184 1 0 -0.020835 0 3.672266 0 0 -0.048638 0 3.925399 0 0 -0.042704 0 3.941184 0 0 -0.04908 -0.052308 0 3.914785 0 +C C62 1 0.14403293 0.91804458 0.12474568 1 0 -0.021215 0 3.672552 0 0 -0.049016 0 3.925713 0 0 -0.04308 0 3.941492 0 0 -0.049274 -0.05268 0 3.915092 0 +C C63 1 0.64402966 0.08195512 0.37524930 1 0 -0.020825 0 3.672224 0 0 -0.048613 0 3.925377 0 0 -0.042679 0 3.941162 0 0 -0.049135 -0.052283 0 3.914762 0 +C C64 1 0.85686812 0.03099414 0.79217549 1 0 0.005308 0 3.812379 0 0 0.024119 0 4.04046 0 0 0.019509 0 4.066216 0 0 0.000711 0.02687 0 4.02336 0 +C C65 1 0.35687284 0.96900598 0.70782579 1 0 0.005263 0 3.812462 0 0 0.024138 0 4.040446 0 0 0.019527 0 4.066203 0 0 0.000688 0.026889 0 4.023349 0 +C C66 1 0.14313637 0.96900464 0.20782096 1 0 0.00535 0 3.812539 0 0 0.024294 0 4.040401 0 0 0.019685 0 4.066155 0 0 0.000752 0.027042 0 4.023302 0 +C C67 1 0.64313313 0.03099505 0.29217668 1 0 0.00515 0 3.81264 0 0 0.024047 0 4.04057 0 0 0.019434 0 4.066337 0 0 0.000699 0.026797 0 4.023473 0 +C C68 1 0.85606778 0.92545992 0.78330154 1 0 -0.099193 0 3.707076 0 0 -0.122812 0 3.962326 0 0 -0.124162 0 3.983365 0 0 -0.08278 -0.12162 0 3.948326 0 +C C69 1 0.35606861 0.07454095 0.71669908 1 0 -0.099234 0 3.706998 0 0 -0.12286 0 3.962243 0 0 -0.124199 0 3.983282 0 0 -0.082779 -0.121669 0 3.948245 0 +C C70 1 0.14394116 0.07453962 0.21669426 1 0 -0.099335 0 3.70717 0 0 -0.123002 0 3.962321 0 0 -0.124325 0 3.983378 0 0 -0.082846 -0.121809 0 3.94832 0 +C C71 1 0.64393588 0.92546008 0.28330272 1 0 -0.099222 0 3.707002 0 0 -0.122864 0 3.962242 0 0 -0.124223 0 3.983268 0 0 -0.082812 -0.121673 0 3.948247 0 +C C72 1 0.85754323 0.88123368 0.69992395 1 0 -0.049707 0 3.70075 0 0 -0.070551 0 3.961741 0 0 -0.074534 0 3.984685 0 0 -0.08165 -0.068229 0 3.947094 0 +C C73 1 0.35754403 0.11876570 0.80007666 1 0 -0.049669 0 3.7008 0 0 -0.07049 0 3.961729 0 0 -0.074473 0 3.984672 0 0 -0.081667 -0.068179 0 3.947085 0 +C C74 1 0.14246274 0.11876585 0.30007251 1 0 -0.049614 0 3.700606 0 0 -0.070443 0 3.961605 0 0 -0.074425 0 3.984541 0 0 -0.081585 -0.068125 0 3.946951 0 +C C75 1 0.64246343 0.88123609 0.19992515 1 0 -0.049718 0 3.70064 0 0 -0.070533 0 3.96164 0 0 -0.074518 0 3.984591 0 0 -0.081642 -0.068223 0 3.946997 0 +C C76 1 0.86002949 0.94058681 0.62242550 1 0 -0.032209 0 3.748029 0 0 -0.048776 0 4.0031 0 0 -0.048258 0 4.024743 0 0 -0.078568 -0.048966 0 3.988889 0 +C C77 1 0.36003626 0.05941556 0.87757580 1 0 -0.032322 0 3.748126 0 0 -0.048846 0 4.003155 0 0 -0.048327 0 4.024798 0 0 -0.078595 -0.049033 0 3.988941 0 +C C78 1 0.13997055 0.05941273 0.37757163 1 0 -0.032169 0 3.747935 0 0 -0.048749 0 4.002978 0 0 -0.048231 0 4.024623 0 0 -0.078559 -0.048936 0 3.988765 0 +C C79 1 0.63997417 0.94058697 0.12242468 1 0 -0.032098 0 3.747879 0 0 -0.048644 0 4.00293 0 0 -0.048124 0 4.024571 0 0 -0.078532 -0.048833 0 3.988717 0 +C C80 1 0.86033703 0.04365862 0.62821721 1 0 -0.176113 0 3.720727 0 0 -0.196256 0 3.976332 0 0 -0.202995 0 3.997444 0 0 -0.092194 -0.191796 0 3.962034 0 +C C81 1 0.36034472 0.95634374 0.87178475 1 0 -0.175999 0 3.720627 0 0 -0.196099 0 3.97626 0 0 -0.202837 0 3.997375 0 0 -0.092183 -0.191641 0 3.961961 0 +C C82 1 0.13966301 0.95633941 0.37177991 1 0 -0.176234 0 3.72074 0 0 -0.196344 0 3.976376 0 0 -0.203081 0 3.99749 0 0 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1.458244 0 6.411464 0 0 1.51459 0 6.371947 0 0 0.557599 1.419836 0 6.428184 0 +S S90 1 0.08681615 0.30732391 0.53856307 1 0 1.583322 0 5.850013 0 0 1.458165 0 6.411488 0 0 1.514508 0 6.371976 0 0 0.557606 1.41976 0 6.428202 0 +S S91 1 0.58681249 0.69267551 0.96143888 1 0 1.583459 0 5.84974 0 0 1.458314 0 6.411194 0 0 1.514654 0 6.371684 0 0 0.557639 1.419909 0 6.427909 0 +N N92 1 0.85832421 0.19177247 0.72192105 1 0 -0.236924 0 3.442899 0 0 -0.174202 0 3.655105 0 0 -0.189464 0 3.671403 0 0 -0.326651 -0.164478 0 3.645245 0 +N N93 1 0.35832309 0.80822915 0.77808224 1 0 -0.237027 0 3.442888 0 0 -0.174354 0 3.655014 0 0 -0.189616 0 3.671311 0 0 -0.326695 -0.164621 0 3.64515 0 +N N94 1 0.14167434 0.80822706 0.27807541 1 0 -0.236873 0 3.44266 0 0 -0.174181 0 3.654838 0 0 -0.189438 0 3.671132 0 0 -0.326597 -0.164453 0 3.644981 0 +N N95 1 0.64167546 0.19177189 0.22192023 1 0 -0.236945 0 3.442846 0 0 -0.174274 0 3.654972 0 0 -0.189535 0 3.67127 0 0 -0.326645 -0.164538 0 3.645102 0 +O O96 1 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0.34722037 0.28429777 0.94590687 1 0 -0.788286 0 1.964661 0 0 -0.750814 0 2.23644 0 0 -0.771692 0 2.219492 0 0 -0.402274 -0.728145 0 2.246514 0 +O O110 1 0.15278184 0.28429793 0.44590738 1 0 -0.788248 0 1.96469 0 0 -0.750768 0 2.236436 0 0 -0.771646 0 2.219492 0 0 -0.402249 -0.728092 0 2.246506 0 +O O111 1 0.65277373 0.71570102 0.05409559 1 0 -0.788317 0 1.964626 0 0 -0.75083 0 2.236357 0 0 -0.771707 0 2.219409 0 0 -0.402263 -0.728156 0 2.246429 0 +O O112 1 0.92672262 0.57929008 0.45937171 1 0 -0.930168 0 2.152617 0 0 -0.883054 0 2.431967 0 0 -0.904979 0 2.413739 0 0 -0.469267 -0.852236 0 2.441779 0 +O O113 1 0.42672026 0.42071033 0.04063060 1 0 -0.930122 0 2.152707 0 0 -0.882978 0 2.432011 0 0 -0.904905 0 2.413783 0 0 -0.469215 -0.852163 0 2.441826 0 +O O114 1 0.07327890 0.42071021 0.54063009 1 0 -0.930133 0 2.152718 0 0 -0.883004 0 2.432052 0 0 -0.904932 0 2.413828 0 0 -0.469266 -0.852187 0 2.441863 0 +O O115 1 0.57327680 0.57928921 0.95937119 1 0 -0.930159 0 2.152645 0 0 -0.883045 0 2.431993 0 0 -0.904974 0 2.41377 0 0 -0.469284 -0.85223 0 2.441804 0 +O O116 1 0.11572062 0.73515925 0.44528382 1 0 -0.72668 0 1.974491 0 0 -0.664358 0 2.21106 0 0 -0.686974 0 2.19475 0 0 -0.342049 -0.648858 0 2.221949 0 +O O117 1 0.61571725 0.26484195 0.05471650 1 0 -0.726758 0 1.974562 0 0 -0.664417 0 2.21112 0 0 -0.687029 0 2.1948 0 0 -0.342065 -0.648917 0 2.22201 0 +O O118 1 0.88428535 0.26484103 0.55471798 1 0 -0.726702 0 1.97458 0 0 -0.664344 0 2.211146 0 0 -0.686952 0 2.194829 0 0 -0.342044 -0.648851 0 2.222038 0 +O O119 1 0.38427833 0.73515834 0.94528530 1 0 -0.726759 0 1.974586 0 0 -0.664392 0 2.211104 0 0 -0.687008 0 2.194792 0 0 -0.34204 -0.648891 0 2.221991 0 +O O120 1 0.77395548 0.72843819 0.39366235 1 0 -0.690856 0 1.911589 0 0 -0.634285 0 2.145182 0 0 -0.655035 0 2.127094 0 0 -0.340875 -0.620638 0 2.158086 0 +O O121 1 0.27395619 0.27156149 0.10633862 1 0 -0.690864 0 1.91164 0 0 -0.634307 0 2.145248 0 0 -0.655059 0 2.127158 0 0 -0.34089 -0.62065 0 2.158146 0 +O O122 1 0.22604456 0.27156135 0.60634011 1 0 -0.690875 0 1.911692 0 0 -0.63431 0 2.145279 0 0 -0.655064 0 2.127191 0 0 -0.34089 -0.620655 0 2.158175 0 +O O123 1 0.72604237 0.72843730 0.89366250 1 0 -0.690856 0 1.911501 0 0 -0.6343 0 2.145105 0 0 -0.655049 0 2.127018 0 0 -0.34091 -0.620655 0 2.158008 0 +O O124 1 0.92638862 0.62482516 0.76355052 1 0 -0.927166 0 1.853931 0 0 -0.887597 0 2.042277 0 0 -0.90507 0 2.009953 0 0 -0.635653 -0.866282 0 2.068968 0 +O O125 1 0.42639075 0.37517421 0.73645142 1 0 -0.927226 0 1.853834 0 0 -0.887659 0 2.042184 0 0 -0.905133 0 2.009858 0 0 -0.635635 -0.866343 0 2.068879 0 +O O126 1 0.07360993 0.37517363 0.23645060 1 0 -0.92715 0 1.853915 0 0 -0.887587 0 2.042262 0 0 -0.905059 0 2.009938 0 0 -0.635613 -0.866267 0 2.068957 0 +O O127 1 0.57360632 0.62482682 0.26354839 1 0 -0.927199 0 1.853945 0 0 -0.887631 0 2.042295 0 0 -0.905104 0 2.009971 0 0 -0.635633 -0.866309 0 2.068992 0 +O O128 1 0.64889522 0.43486215 0.54124311 1 0 -0.870471 0 1.845564 0 0 -0.834643 0 2.034316 0 0 -0.851802 0 2.00409 0 0 -0.629828 -0.814942 0 2.058781 0 +O O129 1 0.14889277 0.56513651 0.95875683 1 0 -0.870432 0 1.845608 0 0 -0.834627 0 2.034375 0 0 -0.851786 0 2.004148 0 0 -0.629824 -0.814924 0 2.058842 0 +O O130 1 0.35110630 0.56513814 0.45875802 1 0 -0.870425 0 1.845632 0 0 -0.834579 0 2.034362 0 0 -0.851736 0 2.004135 0 0 -0.629774 -0.814876 0 2.058825 0 +O O131 1 0.85109688 0.43486452 0.04124364 1 0 -0.870448 0 1.845646 0 0 -0.834611 0 2.034432 0 0 -0.851769 0 2.004204 0 0 -0.629859 -0.814907 0 2.058898 0 diff --git a/qmof_database/relaxed_structures/qmof-e02e5c6.cif b/qmof_database/relaxed_structures/qmof-e02e5c6.cif new file mode 100644 index 0000000000000000000000000000000000000000..268f3a81e2dae88497f072fbf48285960ffe1e8d --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-e02e5c6.cif @@ -0,0 +1,113 @@ +# generated using pymatgen +data_CdH10C12S2(BrN3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.86938970 +_cell_length_b 13.04155321 +_cell_length_c 16.03935201 +_cell_angle_alpha 84.84799996 +_cell_angle_beta 83.03524984 +_cell_angle_gamma 81.47791432 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH10C12S2(BrN3)2 +_chemical_formula_sum 'Cd2 H20 C24 S4 Br4 N12' +_cell_volume 792.41835501 +_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 0.88487684 0.25001054 0.25012523 1 0 0.887548 0 1.979534 0 0 0.731441 0 2.42811 0 0 0.779557 0 2.389596 0 0 0.529825 0.697325 0 2.455094 0 +Cd Cd1 1 0.11512596 0.74998458 0.74987457 1 0 0.887531 0 1.979512 0 0 0.731426 0 2.428088 0 0 0.779551 0 2.389555 0 0 0.52983 0.697321 0 2.455044 0 +H H2 1 0.49409421 0.08720894 0.83548851 1 0 0.313194 0 0.908709 0 0 0.293433 0 0.98358 0 0 0.299429 0 0.978623 0 0 0.28981 0.289246 0 0.986917 0 +H H3 1 0.91725088 0.41322958 0.66448124 1 0 0.312813 0 0.910692 0 0 0.293053 0 0.985367 0 0 0.299004 0 0.980557 0 0 0.289525 0.288862 0 0.988706 0 +H H4 1 0.50590980 0.91279162 0.16450979 1 0 0.313144 0 0.908751 0 0 0.293377 0 0.983629 0 0 0.299372 0 0.978678 0 0 0.289776 0.289191 0 0.986957 0 +H H5 1 0.08274417 0.58677798 0.33551712 1 0 0.312726 0 0.910621 0 0 0.293015 0 0.98526 0 0 0.298966 0 0.98045 0 0 0.289538 0.288821 0 0.988603 0 +H H6 1 0.69156197 0.18069738 0.77459247 1 0 0.313067 0 0.902968 0 0 0.303682 0 0.959117 0 0 0.308995 0 0.956055 0 0 0.30246 0.299924 0 0.961296 0 +H H7 1 0.14642702 0.31978658 0.72549599 1 0 0.313984 0 0.902497 0 0 0.30448 0 0.958759 0 0 0.309805 0 0.955666 0 0 0.302757 0.300716 0 0.960939 0 +H H8 1 0.30844241 0.81930240 0.22540588 1 0 0.313103 0 0.902961 0 0 0.303707 0 0.959133 0 0 0.309017 0 0.956077 0 0 0.302479 0.299944 0 0.961313 0 +H H9 1 0.85357067 0.68021943 0.27450316 1 0 0.313942 0 0.902566 0 0 0.304439 0 0.958825 0 0 0.309766 0 0.95573 0 0 0.302765 0.300674 0 0.961006 0 +H H10 1 0.43271384 0.47957737 0.93009415 1 0 0.086428 0 0.9728 0 0 0.097733 0 1.036102 0 0 0.099944 0 1.034663 0 0 0.095067 0.096108 0 1.037179 0 +H H11 1 0.34017323 0.02044468 0.57052495 1 0 0.086505 0 0.972084 0 0 0.09812 0 1.035113 0 0 0.100341 0 1.033665 0 0 0.09492 0.096529 0 1.036124 0 +H H12 1 0.56730536 0.52041931 0.06990927 1 0 0.086394 0 0.972827 0 0 0.097709 0 1.036127 0 0 0.09992 0 1.03468 0 0 0.095078 0.096083 0 1.037216 0 +H H13 1 0.65979157 0.97955355 0.42948001 1 0 0.086411 0 0.972248 0 0 0.098111 0 1.035173 0 0 0.100286 0 1.033842 0 0 0.094898 0.096516 0 1.036178 0 +H H14 1 0.61068670 0.36377606 0.81694155 1 0 0.100887 0 0.994248 0 0 0.106327 0 1.066545 0 0 0.110558 0 1.064625 0 0 0.088812 0.103321 0 1.068068 0 +H H15 1 0.29086527 0.13666425 0.68335302 1 0 0.100887 0 0.993463 0 0 0.106675 0 1.065484 0 0 0.110834 0 1.063634 0 0 0.089213 0.103695 0 1.066981 0 +H H16 1 0.38933011 0.63622296 0.18306041 1 0 0.100827 0 0.99427 0 0 0.106269 0 1.066566 0 0 0.110501 0 1.064646 0 0 0.088761 0.103264 0 1.068091 0 +H H17 1 0.70910626 0.86334098 0.31664668 1 0 0.100932 0 0.993312 0 0 0.106707 0 1.065362 0 0 0.110867 0 1.063501 0 0 0.089206 0.103728 0 1.066854 0 +H H18 1 0.13284339 0.42088723 0.06940200 1 0 0.11071 0 0.98863 0 0 0.118177 0 1.056322 0 0 0.121638 0 1.054895 0 0 0.091722 0.115691 0 1.057467 0 +H H19 1 0.12031577 0.07877220 0.43132070 1 0 0.110744 0 0.988744 0 0 0.118474 0 1.056121 0 0 0.121904 0 1.054742 0 0 0.092035 0.116047 0 1.05721 0 +H H20 1 0.86716525 0.57910633 0.93060061 1 0 0.110731 0 0.988559 0 0 0.118134 0 1.056327 0 0 0.121656 0 1.054832 0 0 0.091718 0.11565 0 1.057458 0 +H H21 1 0.87966449 0.92123070 0.56868193 1 0 0.110701 0 0.988783 0 0 0.118453 0 1.056125 0 0 0.121875 0 1.054758 0 0 0.092038 0.116024 0 1.057212 0 +C C22 1 0.13155627 0.26592774 0.02947383 1 0 0.212448 0 3.794557 0 0 0.207371 0 4.040006 0 0 0.2161 0 4.060415 0 0 0.103804 0.20163 0 4.026067 0 +C C23 1 0.92644104 0.23406899 0.47086253 1 0 0.212824 0 3.796563 0 0 0.207659 0 4.042142 0 0 0.216209 0 4.062789 0 0 0.103698 0.202054 0 4.028037 0 +C C24 1 0.86845855 0.73406738 0.97052697 1 0 0.212518 0 3.794368 0 0 0.207411 0 4.039861 0 0 0.216112 0 4.060314 0 0 0.1038 0.201675 0 4.025912 0 +C C25 1 0.07355879 0.76593235 0.52913433 1 0 0.212884 0 3.796397 0 0 0.207731 0 4.041904 0 0 0.216279 0 4.062552 0 0 0.103733 0.202124 0 4.027801 0 +C C26 1 0.22651069 0.19725438 0.96173574 1 0 0.072903 0 3.758334 0 0 0.076199 0 4.001272 0 0 0.076141 0 4.021295 0 0 0.102762 0.076046 0 3.987817 0 +C C27 1 0.88603755 0.30294845 0.53841482 1 0 0.07216 0 3.758737 0 0 0.075366 0 4.002086 0 0 0.075436 0 4.022034 0 0 0.101788 0.075126 0 3.988663 0 +C C28 1 0.77349958 0.80274229 0.03826357 1 0 0.07289 0 3.758264 0 0 0.076198 0 4.00119 0 0 0.076149 0 4.021215 0 0 0.102748 0.076045 0 3.987729 0 +C C29 1 0.11395767 0.69705600 0.46158240 1 0 0.072096 0 3.759151 0 0 0.075375 0 4.002356 0 0 0.075443 0 4.022309 0 0 0.101745 0.07513 0 3.988944 0 +C C30 1 0.40767819 0.23116005 0.88312197 1 0 0.263712 0 3.838233 0 0 0.253554 0 4.092299 0 0 0.264213 0 4.111054 0 0 0.098497 0.246335 0 4.0795 0 +C C31 1 0.02190719 0.26916470 0.61704948 1 0 0.260075 0 3.839395 0 0 0.249895 0 4.093874 0 0 0.260495 0 4.112699 0 0 0.097529 0.242727 0 4.080997 0 +C C32 1 0.59233301 0.76883741 0.11687861 1 0 0.263549 0 3.838326 0 0 0.253415 0 4.092355 0 0 0.264068 0 4.111116 0 0 0.098397 0.246197 0 4.079551 0 +C C33 1 0.97809109 0.73083742 0.38295115 1 0 0.259963 0 3.839335 0 0 0.24977 0 4.093773 0 0 0.260367 0 4.112598 0 0 0.0975 0.242602 0 4.080898 0 +C C34 1 0.47397488 0.33364317 0.87535624 1 0 -0.221199 0 3.73742 0 0 -0.241862 0 3.997342 0 0 -0.250866 0 4.017298 0 0 -0.120231 -0.236013 0 3.983985 0 +C C35 1 0.18233841 0.16663612 0.62496354 1 0 -0.219505 0 3.735653 0 0 -0.240635 0 3.995952 0 0 -0.249539 0 4.015994 0 0 -0.119872 -0.23483 0 3.982546 0 +C C36 1 0.52604076 0.66635429 0.12464511 1 0 -0.221095 0 3.737451 0 0 -0.241751 0 3.997352 0 0 -0.250753 0 4.017309 0 0 -0.120139 -0.235905 0 3.984012 0 +C C37 1 0.81764685 0.83336834 0.37504109 1 0 -0.219604 0 3.735697 0 0 -0.240717 0 3.996014 0 0 -0.249605 0 4.016039 0 0 -0.119912 -0.234916 0 3.982605 0 +C C38 1 0.37182699 0.40024851 0.94158966 1 0 -0.006356 0 3.775445 0 0 -0.024306 0 4.031162 0 0 -0.019476 0 4.050253 0 0 -0.085967 -0.027085 0 4.017828 0 +C C39 1 0.21203696 0.09982024 0.55891196 1 0 -0.005432 0 3.773436 0 0 -0.023617 0 4.02922 0 0 -0.018756 0 4.048157 0 0 -0.085629 -0.026453 0 4.016071 0 +C C40 1 0.62819041 0.59974661 0.05841378 1 0 -0.006279 0 3.775477 0 0 -0.024229 0 4.031197 0 0 -0.019398 0 4.050297 0 0 -0.08599 -0.027028 0 4.017894 0 +C C41 1 0.78793476 0.90018732 0.44108892 1 0 -0.005292 0 3.773888 0 0 -0.023551 0 4.029663 0 0 -0.018699 0 4.048586 0 0 -0.08557 -0.026379 0 4.016506 0 +C C42 1 0.20381689 0.36938494 0.01864514 1 0 -0.187466 0 3.736464 0 0 -0.210676 0 3.996408 0 0 -0.219318 0 4.017563 0 0 -0.116287 -0.205011 0 3.982109 0 +C C43 1 0.08989360 0.13050267 0.48190176 1 0 -0.188831 0 3.737173 0 0 -0.212198 0 3.997328 0 0 -0.22075 0 4.018487 0 0 -0.116706 -0.206646 0 3.983001 0 +C C44 1 0.79619293 0.63061018 0.98135807 1 0 -0.187486 0 3.736156 0 0 -0.210666 0 3.99622 0 0 -0.219351 0 4.017339 0 0 -0.116209 -0.204998 0 3.981921 0 +C C45 1 0.91009254 0.86950101 0.51809716 1 0 -0.188811 0 3.73709 0 0 -0.2122 0 3.99728 0 0 -0.220748 0 4.018448 0 0 -0.116754 -0.206641 0 3.982945 0 +S S46 1 0.94603395 0.09840892 0.07701565 1 0 0.454446 0 3.06725 0 0 0.422835 0 3.476599 0 0 0.435536 0 3.48115 0 0 0.356857 0.413223 0 3.474144 0 +S S47 1 0.62365665 0.40177191 0.42300145 1 0 0.453181 0 3.068437 0 0 0.421397 0 3.478024 0 0 0.4341 0 3.482542 0 0 0.356542 0.411776 0 3.475585 0 +S S48 1 0.05397711 0.90158465 0.92298190 1 0 0.454375 0 3.067169 0 0 0.422758 0 3.47651 0 0 0.435457 0 3.481058 0 0 0.356786 0.413134 0 3.474068 0 +S S49 1 0.37634492 0.59823254 0.57699724 1 0 0.453092 0 3.068507 0 0 0.421296 0 3.478108 0 0 0.434001 0 3.482627 0 0 0.356478 0.411679 0 3.475668 0 +Br Br50 1 0.45353702 0.09641101 0.26648563 1 0 -0.497571 0 1.107919 0 0 -0.433183 0 1.422416 0 0 -0.454432 0 1.401751 0 0 -0.244208 -0.417803 0 1.437708 0 +Br Br51 1 0.31676741 0.40371184 0.23394258 1 0 -0.497962 0 1.108966 0 0 -0.433223 0 1.422911 0 0 -0.454417 0 1.402102 0 0 -0.24399 -0.417846 0 1.438245 0 +Br Br52 1 0.54645927 0.90358566 0.73350942 1 0 -0.49752 0 1.107854 0 0 -0.43313 0 1.422341 0 0 -0.454392 0 1.40167 0 0 -0.244204 -0.417757 0 1.437632 0 +Br Br53 1 0.68324525 0.59628251 0.76605819 1 0 -0.497978 0 1.108959 0 0 -0.43322 0 1.422865 0 0 -0.454422 0 1.402066 0 0 -0.244007 -0.417867 0 1.438222 0 +N N54 1 0.97254604 0.21714808 0.09866325 1 0 -0.445897 0 3.051878 0 0 -0.382627 0 3.336345 0 0 -0.40065 0 3.350528 0 0 -0.331222 -0.370163 0 3.326483 0 +N N55 1 0.78870918 0.28280354 0.40159614 1 0 -0.445469 0 3.052216 0 0 -0.381988 0 3.336472 0 0 -0.399959 0 3.350707 0 0 -0.330492 -0.369552 0 3.326556 0 +N N56 1 0.02746280 0.78284627 0.90133612 1 0 -0.445954 0 3.051899 0 0 -0.382683 0 3.336416 0 0 -0.400694 0 3.350597 0 0 -0.331259 -0.370214 0 3.326547 0 +N N57 1 0.21130210 0.71719781 0.59840491 1 0 -0.445511 0 3.052258 0 0 -0.382042 0 3.336524 0 0 -0.400015 0 3.350762 0 0 -0.330481 -0.369605 0 3.326603 0 +N N58 1 0.13361808 0.10189583 0.98114828 1 0 -0.373148 0 2.969207 0 0 -0.348056 0 3.273051 0 0 -0.355164 0 3.283989 0 0 -0.30976 -0.342674 0 3.265662 0 +N N59 1 0.71871019 0.39841122 0.51881832 1 0 -0.370579 0 2.969347 0 0 -0.345313 0 3.273038 0 0 -0.352441 0 3.283967 0 0 -0.30905 -0.339908 0 3.265641 0 +N N60 1 0.86639571 0.89810006 0.01885053 1 0 -0.373083 0 2.969141 0 0 -0.347981 0 3.272977 0 0 -0.355088 0 3.283913 0 0 -0.309673 -0.342592 0 3.26558 0 +N N61 1 0.28128419 0.60159634 0.48117810 1 0 -0.370383 0 2.969359 0 0 -0.345143 0 3.273005 0 0 -0.352268 0 3.283932 0 0 -0.308947 -0.339735 0 3.265607 0 +N N62 1 0.49494982 0.16443448 0.81960474 1 0 -0.63975 0 3.109835 0 0 -0.604391 0 3.340476 0 0 -0.62253 0 3.340251 0 0 -0.586981 -0.591481 0 3.340274 0 +N N63 1 0.97886720 0.33600691 0.68046825 1 0 -0.639353 0 3.112506 0 0 -0.603809 0 3.343166 0 0 -0.621928 0 3.342937 0 0 -0.587217 -0.590915 0 3.342939 0 +N N64 1 0.50505203 0.83556530 0.18039354 1 0 -0.639678 0 3.109865 0 0 -0.604336 0 3.340527 0 0 -0.622475 0 3.340302 0 0 -0.586949 -0.591426 0 3.340315 0 +N N65 1 0.02112363 0.66399754 0.31953077 1 0 -0.63913 0 3.112423 0 0 -0.603638 0 3.342998 0 0 -0.621758 0 3.342772 0 0 -0.587192 -0.590738 0 3.34277 0 diff --git a/qmof_database/relaxed_structures/qmof-e257709.cif b/qmof_database/relaxed_structures/qmof-e257709.cif new file mode 100644 index 0000000000000000000000000000000000000000..0923215aab49c68f95f1f82a62f989bb6ece8227 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-e257709.cif @@ -0,0 +1,132 @@ +# generated using pymatgen +data_CdH14C6(IN)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.50184530 +_cell_length_b 10.94443094 +_cell_length_c 12.01682663 +_cell_angle_alpha 89.99994337 +_cell_angle_beta 89.99995503 +_cell_angle_gamma 109.24809918 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH14C6(IN)2 +_chemical_formula_sum 'Cd4 H56 C24 I8 N8' +_cell_volume 1179.80141843 +_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 0.73156329 0.49978323 0.85582782 1 0 0.64757 0.723447 0 2.244524 0 +Cd Cd1 1 0.26843910 0.50021616 0.35582824 1 0 0.647574 0.723446 0 2.244533 0 +Cd Cd2 1 0.70484841 0.45572130 0.48885160 1 0 0.325725 0.433935 0 2.830339 0 +Cd Cd3 1 0.29515698 0.54428078 0.98885307 1 0 0.325722 0.433936 0 2.83033 0 +H H4 1 0.73460617 0.80366611 0.87208905 1 0 0.097511 0.053801 0 0.977527 0 +H H5 1 0.26539162 0.19633228 0.37208808 1 0 0.097517 0.053798 0 0.977513 0 +H H6 1 0.63496658 0.89413387 0.71816737 1 0 0.081441 0.079411 0 1.028691 0 +H H7 1 0.36503287 0.10586573 0.21816725 1 0 0.081446 0.079416 0 1.028686 0 +H H8 1 0.75694813 0.85825498 0.62213451 1 0 0.073004 0.076652 0 1.05555 0 +H H9 1 0.24305325 0.14174670 0.12213277 1 0 0.072988 0.076639 0 1.055509 0 +H H10 1 0.85119180 0.09154108 0.66371402 1 0 0.077048 0.078938 0 1.00918 0 +H H11 1 0.14880599 0.90845957 0.16371415 1 0 0.077042 0.07895 0 1.009145 0 +H H12 1 0.85159722 0.06205417 0.80773542 1 0 0.076411 0.066311 0 1.025168 0 +H H13 1 0.14840071 0.93794722 0.30773552 1 0 0.07642 0.066339 0 1.025155 0 +H H14 1 0.04085189 0.97894572 0.63584462 1 0 0.082568 0.079579 0 0.99969 0 +H H15 1 0.95914842 0.02105594 0.13584338 1 0 0.082553 0.079578 0 0.999708 0 +H H16 1 0.10720790 0.10924110 0.73101987 1 0 0.074147 0.077128 0 1.029262 0 +H H17 1 0.89279053 0.89076138 0.23101705 1 0 0.074144 0.07713 0 1.029246 0 +H H18 1 0.02563642 0.95525258 0.89083292 1 0 0.083868 0.086194 0 0.988253 0 +H H19 1 0.97435750 0.04474675 0.39083248 1 0 0.08387 0.086212 0 0.988238 0 +H H20 1 0.15374830 0.91192757 0.80611253 1 0 0.083147 0.085306 0 1.023468 0 +H H21 1 0.84625174 0.08807383 0.30611046 1 0 0.083132 0.085293 0 1.023536 0 +H H22 1 0.95062438 0.74494013 0.71065038 1 0 0.096996 0.053997 0 0.983851 0 +H H23 1 0.04937581 0.25506142 0.21064866 1 0 0.096979 0.053986 0 0.983874 0 +H H24 1 0.66760683 0.17806167 0.82692768 1 0 0.101642 0.06046 0 0.970437 0 +H H25 1 0.33239313 0.82193680 0.32692694 1 0 0.101633 0.060436 0 0.970445 0 +H H26 1 0.38206419 0.09734328 0.96738419 1 0 0.084521 0.086926 0 1.005762 0 +H H27 1 0.61793591 0.90265593 0.46738486 1 0 0.084514 0.086903 0 1.005757 0 +H H28 1 0.40253522 0.03645221 0.83455380 1 0 0.087893 0.088349 0 1.007949 0 +H H29 1 0.59746546 0.96354818 0.33455360 1 0 0.087892 0.088339 0 1.007943 0 +H H30 1 0.57703201 0.93197462 0.90783392 1 0 0.079615 0.074452 0 1.018078 0 +H H31 1 0.42296677 0.06802372 0.40783297 1 0 0.079637 0.074452 0 1.018102 0 +H H32 1 0.41271058 0.88307958 0.98697219 1 0 0.072925 0.069422 0 1.031123 0 +H H33 1 0.58728881 0.11692058 0.48697192 1 0 0.072954 0.069452 0 1.031066 0 +H H34 1 0.53476145 0.03877540 0.13708343 1 0 0.081302 0.0762 0 1.010139 0 +H H35 1 0.46523775 0.96122336 0.63708276 1 0 0.081309 0.076211 0 1.010132 0 +H H36 1 0.64543382 0.94102101 0.10586427 1 0 0.081116 0.078053 0 1.004866 0 +H H37 1 0.35456612 0.05897682 0.60586364 1 0 0.081129 0.078076 0 1.004869 0 +H H38 1 0.81071525 0.11602497 0.98568422 1 0 0.080431 0.077146 0 1.02608 0 +H H39 1 0.18928446 0.88397325 0.48568434 1 0 0.080441 0.077138 0 1.026084 0 +H H40 1 0.80104712 0.17640732 0.12062470 1 0 0.079253 0.088497 0 1.031751 0 +H H41 1 0.19895174 0.82359049 0.62062432 1 0 0.07927 0.08854 0 1.03174 0 +H H42 1 0.60821951 0.26987183 0.05654207 1 0 0.093875 0.056843 0 0.982285 0 +H H43 1 0.39178087 0.73012705 0.55654249 1 0 0.093848 0.056827 0 0.982287 0 +H H44 1 0.67540510 0.64241542 0.67109681 1 0 0.262951 0.246822 0 1.022918 0 +H H45 1 0.32459653 0.35758425 0.17109649 1 0 0.262974 0.24684 0 1.022917 0 +H H46 1 0.55688804 0.64792578 0.76870830 1 0 0.251928 0.249508 0 1.050482 0 +H H47 1 0.44311165 0.35207180 0.26870958 1 0 0.251922 0.249522 0 1.050451 0 +H H48 1 0.93661888 0.72826017 0.95511427 1 0 0.283988 0.27607 0 0.953963 0 +H H49 1 0.06338230 0.27173906 0.45511336 1 0 0.283997 0.276102 0 0.953937 0 +H H50 1 0.03758713 0.67370956 0.86916592 1 0 0.252928 0.24954 0 1.053435 0 +H H51 1 0.96241387 0.32629174 0.36916690 1 0 0.25292 0.249554 0 1.053432 0 +H H52 1 0.44437191 0.30105681 0.88117662 1 0 0.257565 0.250786 0 1.03846 0 +H H53 1 0.55562870 0.69894351 0.38117669 1 0 0.257585 0.250837 0 1.038474 0 +H H54 1 0.51274007 0.28285385 0.75961790 1 0 0.272596 0.267023 0 0.992941 0 +H H55 1 0.48726179 0.71714665 0.25961799 1 0 0.272641 0.267065 0 0.992943 0 +H H56 1 0.89714753 0.34421368 0.94366717 1 0 0.262541 0.259944 0 1.01105 0 +H H57 1 0.10285224 0.65578460 0.44366755 1 0 0.262526 0.259949 0 1.011024 0 +H H58 1 0.84420650 0.41145428 0.05030485 1 0 0.266512 0.264069 0 1.004724 0 +H H59 1 0.15579458 0.58854364 0.55030554 1 0 0.26651 0.264077 0 1.004759 0 +C C60 1 0.76653608 0.78581197 0.78671959 1 0 -0.006073 0.136108 0 3.796232 0 +C C61 1 0.23346221 0.21418753 0.28671862 1 0 -0.006101 0.136101 0 3.796217 0 +C C62 1 0.74851369 0.89000713 0.70819299 1 0 -0.175276 -0.20928 0 3.918961 0 +C C63 1 0.25148614 0.10999345 0.20819294 1 0 -0.175263 -0.209267 0 3.919005 0 +C C64 1 0.86604183 0.02274463 0.72558729 1 0 -0.173796 -0.134803 0 3.949921 0 +C C65 1 0.13395939 0.97725689 0.22558653 1 0 -0.173841 -0.134907 0 3.949933 0 +C C66 1 0.02280221 0.01350372 0.71913660 1 0 -0.174179 -0.142565 0 3.941518 0 +C C67 1 0.97719587 0.98649782 0.21913448 1 0 -0.174131 -0.142531 0 3.941407 0 +C C68 1 0.04094892 0.91915142 0.80731255 1 0 -0.170512 -0.202398 0 3.918592 0 +C C69 1 0.95904833 0.08085094 0.30730958 1 0 -0.170499 -0.202405 0 3.918605 0 +C C70 1 0.92758110 0.78385834 0.79095693 1 0 -0.006951 0.132018 0 3.816036 0 +C C71 1 0.07241828 0.21614405 0.29095523 1 0 -0.006934 0.132045 0 3.816001 0 +C C72 1 0.59192981 0.19704606 0.88918373 1 0 -0.004602 0.135046 0 3.798332 0 +C C73 1 0.40807078 0.80295424 0.38918296 1 0 -0.004596 0.135098 0 3.798287 0 +C C74 1 0.46198433 0.07244071 0.91278740 1 0 -0.167829 -0.198186 0 3.900527 0 +C C75 1 0.53801623 0.92755955 0.41278726 1 0 -0.167853 -0.198177 0 3.90056 0 +C C76 1 0.51122597 0.96705347 0.96767834 1 0 -0.174805 -0.142618 0 3.958886 0 +C C77 1 0.48877271 0.03294477 0.46767821 1 0 -0.174819 -0.142622 0 3.95897 0 +C C78 1 0.60440550 0.01646416 0.07191979 1 0 -0.171329 -0.136693 0 3.948182 0 +C C79 1 0.39559344 0.98353373 0.57191915 1 0 -0.171359 -0.136729 0 3.94828 0 +C C80 1 0.73471044 0.13841827 0.04567649 1 0 -0.175183 -0.21135 0 3.931978 0 +C C81 1 0.26528891 0.86158063 0.54567604 1 0 -0.175209 -0.211393 0 3.932034 0 +C C82 1 0.68216442 0.24492191 0.99623773 1 0 -0.007584 0.137091 0 3.805785 0 +C C83 1 0.31783632 0.75507629 0.49623789 1 0 -0.007569 0.137086 0 3.805765 0 +I I84 1 0.88203578 0.39745690 0.65580247 1 0 -0.208717 -0.375574 0 1.454537 0 +I I85 1 0.11796692 0.60254279 0.15580206 1 0 -0.208712 -0.375566 0 1.454526 0 +I I86 1 0.41049597 0.40197087 0.56843512 1 0 -0.210858 -0.377014 0 1.436772 0 +I I87 1 0.58950940 0.59803283 0.06843525 1 0 -0.210858 -0.377013 0 1.436762 0 +I I88 1 0.83900246 0.71901746 0.44013059 1 0 -0.202524 -0.393829 0 1.457005 0 +I I89 1 0.16099916 0.28098566 0.94012906 1 0 -0.202515 -0.393822 0 1.457035 0 +I I90 1 0.70437031 0.32329002 0.29205261 1 0 -0.18037 -0.372894 0 1.605213 0 +I I91 1 0.29563186 0.67671140 0.79205397 1 0 -0.180369 -0.372878 0 1.605194 0 +N N92 1 0.66633730 0.65527206 0.75507488 1 0 -0.638027 -0.585227 0 3.374116 0 +N N93 1 0.33366277 0.34472651 0.25507540 1 0 -0.638033 -0.58524 0 3.374009 0 +N N94 1 0.93787773 0.69076462 0.87716026 1 0 -0.635524 -0.596006 0 3.360956 0 +N N95 1 0.06212362 0.30923763 0.37716015 1 0 -0.635506 -0.596035 0 3.360916 0 +N N96 1 0.54028196 0.29985565 0.84192164 1 0 -0.632347 -0.588401 0 3.364275 0 +N N97 1 0.45971976 0.70014473 0.34192176 1 0 -0.632412 -0.588533 0 3.36442 0 +N N98 1 0.80771718 0.36540718 0.97617993 1 0 -0.636532 -0.588244 0 3.346216 0 +N N99 1 0.19228254 0.63459105 0.47618028 1 0 -0.636508 -0.588244 0 3.346155 0 diff --git a/qmof_database/relaxed_structures/qmof-e411eea.cif b/qmof_database/relaxed_structures/qmof-e411eea.cif new file mode 100644 index 0000000000000000000000000000000000000000..b7c3044fb6732641bb685929f66c83022d86afb7 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-e411eea.cif @@ -0,0 +1,100 @@ +# generated using pymatgen +data_FeH20C22S2(N3O)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.20941156 +_cell_length_b 8.69794206 +_cell_length_c 10.05374315 +_cell_angle_alpha 108.33191651 +_cell_angle_beta 104.16721956 +_cell_angle_gamma 96.44382347 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural FeH20C22S2(N3O)2 +_chemical_formula_sum 'Fe1 H20 C22 S2 N6 O2' +_cell_volume 567.85102856 +_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 +Fe Fe0 1 0.00005965 0.00005683 0.00000495 1 0 0.680951 0 2.898823 0 0 0.663134 0 3.369962 0 0 0.708524 0 3.308913 0 0 0.728783 0.642055 0 3.402112 0 +H H1 1 0.09876426 0.77502784 0.12761219 1 0 0.359481 0 0.955309 0 0 0.318423 0 1.056451 0 0 0.3291 0 1.042227 0 0 0.277366 0.311069 0 1.062286 0 +H H2 1 0.90121909 0.22525296 0.87262379 1 0 0.359089 0 0.955685 0 0 0.318005 0 1.056954 0 0 0.328679 0 1.042806 0 0 0.277316 0.310657 0 1.062772 0 +H H3 1 0.34397032 0.27059463 0.54337950 1 0 0.098562 0 0.993622 0 0 0.105459 0 1.062911 0 0 0.108622 0 1.061958 0 0 0.094268 0.103153 0 1.063621 0 +H H4 1 0.65597229 0.73011417 0.45694197 1 0 0.098373 0 0.994321 0 0 0.105381 0 1.063606 0 0 0.108485 0 1.062775 0 0 0.094086 0.103074 0 1.06428 0 +H H5 1 0.48348041 0.54613854 0.27506074 1 0 0.100365 0 0.979664 0 0 0.105951 0 1.049809 0 0 0.109532 0 1.0481 0 0 0.098567 0.103078 0 1.05176 0 +H H6 1 0.51704464 0.45398324 0.72506895 1 0 0.099983 0 0.979884 0 0 0.105725 0 1.049792 0 0 0.109317 0 1.04808 0 0 0.098431 0.10282 0 1.051793 0 +H H7 1 0.12700812 0.05884588 0.31733167 1 0 0.082688 0 0.959545 0 0 0.090172 0 1.024649 0 0 0.092245 0 1.021927 0 0 0.119229 0.088204 0 1.027524 0 +H H8 1 0.87296989 0.94156134 0.68297202 1 0 0.082736 0 0.959719 0 0 0.090074 0 1.024924 0 0 0.09213 0 1.022248 0 0 0.119142 0.088104 0 1.027813 0 +H H9 1 0.26441845 0.31820269 0.06084567 1 0 0.090242 0 0.938136 0 0 0.100574 0 0.995572 0 0 0.102618 0 0.993077 0 0 0.123337 0.09862 0 0.998246 0 +H H10 1 0.73560889 0.68190934 0.93926442 1 0 0.090195 0 0.938225 0 0 0.100783 0 0.995394 0 0 0.102834 0 0.992879 0 0 0.123492 0.098827 0 0.998072 0 +H H11 1 0.28519542 0.85355599 0.09596038 1 0 0.370408 0 0.921014 0 0 0.344496 0 1.002861 0 0 0.353017 0 0.991419 0 0 0.268363 0.33826 0 1.008625 0 +H H12 1 0.71488145 0.14637497 0.90403444 1 0 0.370227 0 0.921052 0 0 0.344313 0 1.002889 0 0 0.352832 0 0.991685 0 0 0.26836 0.33808 0 1.00864 0 +H H13 1 0.20834056 0.76810282 0.60856504 1 0 0.103836 0 0.980347 0 0 0.111053 0 1.046972 0 0 0.113541 0 1.047067 0 0 0.10274 0.109252 0 1.046929 0 +H H14 1 0.79133135 0.23173705 0.39123781 1 0 0.103984 0 0.981201 0 0 0.111357 0 1.047597 0 0 0.113846 0 1.047702 0 0 0.10285 0.109562 0 1.047535 0 +H H15 1 0.82295026 0.34161092 0.24883189 1 0 0.118603 0 0.941907 0 0 0.130047 0 0.997906 0 0 0.133039 0 0.997302 0 0 0.11355 0.127683 0 0.998695 0 +H H16 1 0.17681180 0.65801947 0.75107712 1 0 0.118551 0 0.941487 0 0 0.129896 0 0.997633 0 0 0.132848 0 0.997065 0 0 0.113385 0.127581 0 0.998349 0 +H H17 1 0.86676413 0.48887749 0.08428039 1 0 0.081301 0 0.939492 0 0 0.091416 0 1.000581 0 0 0.094727 0 0.997683 0 0 0.115385 0.089008 0 1.002264 0 +H H18 1 0.13311402 0.51051002 0.91551363 1 0 0.081159 0 0.939564 0 0 0.091278 0 1.000636 0 0 0.09462 0 0.997698 0 0 0.115297 0.088874 0 1.002319 0 +H H19 1 0.24037194 0.89383921 0.42812637 1 0 0.067681 0 0.963618 0 0 0.072471 0 1.036921 0 0 0.074806 0 1.035114 0 0 0.103397 0.071071 0 1.037671 0 +H H20 1 0.75937173 0.10575143 0.57152802 1 0 0.067359 0 0.963476 0 0 0.072241 0 1.036754 0 0 0.074593 0 1.034915 0 0 0.103215 0.070842 0 1.037499 0 +C C21 1 0.43731554 0.43293312 0.43358705 1 0 0.08461 0 3.755134 0 0 0.096319 0 3.985334 0 0 0.103152 0 4.00234 0 0 0.002892 0.090808 0 3.97544 0 +C C22 1 0.56301926 0.56735445 0.56656709 1 0 0.083821 0 3.755569 0 0 0.095237 0 3.986218 0 0 0.102132 0 4.003185 0 0 0.002367 0.089683 0 3.976346 0 +C C23 1 0.33409492 0.28954384 0.43997376 1 0 -0.155153 0 3.717228 0 0 -0.174777 0 3.968577 0 0 -0.18139 0 3.98563 0 0 -0.08727 -0.171115 0 3.958784 0 +C C24 1 0.66604452 0.71085417 0.56024580 1 0 -0.154289 0 3.718716 0 0 -0.173963 0 3.969716 0 0 -0.180573 0 3.986724 0 0 -0.087086 -0.170281 0 3.959982 0 +C C25 1 0.41068035 0.44047645 0.29233974 1 0 -0.153701 0 3.708449 0 0 -0.171536 0 3.95791 0 0 -0.177817 0 3.974662 0 0 -0.085005 -0.168498 0 3.94931 0 +C C26 1 0.58968506 0.55970093 0.70777542 1 0 -0.153 0 3.70824 0 0 -0.170855 0 3.957766 0 0 -0.177179 0 3.974536 0 0 -0.084612 -0.167778 0 3.949125 0 +C C27 1 0.21201945 0.16770650 0.31315605 1 0 0.115557 0 3.686538 0 0 0.084351 0 3.947473 0 0 0.095246 0 3.960116 0 0 0.040071 0.075992 0 3.941547 0 +C C28 1 0.78813434 0.83261017 0.68709998 1 0 0.115259 0 3.68754 0 0 0.084348 0 3.948176 0 0 0.095269 0 3.960759 0 0 0.040716 0.075958 0 3.942294 0 +C C29 1 0.28640797 0.31333967 0.17025374 1 0 0.124109 0 3.66047 0 0 0.095597 0 3.911621 0 0 0.106426 0 3.924529 0 0 0.04375 0.087365 0 3.905562 0 +C C30 1 0.71386406 0.68682567 0.82990921 1 0 0.124509 0 3.660298 0 0 0.095767 0 3.911566 0 0 0.106613 0 3.924474 0 0 0.043953 0.087529 0 3.905492 0 +C C31 1 0.28072900 0.06423581 0.82809989 1 0 0.268218 0 4.006376 0 0 0.256392 0 4.31502 0 0 0.27935 0 4.325311 0 0 0.135212 0.241383 0 4.307331 0 +C C32 1 0.71927862 0.93583461 0.17164741 1 0 0.268365 0 4.006061 0 0 0.25651 0 4.314761 0 0 0.279481 0 4.32502 0 0 0.135138 0.241489 0 4.307094 0 +C C33 1 0.12748763 0.69961720 0.49401509 1 0 -0.156244 0 3.717814 0 0 -0.175179 0 3.966231 0 0 -0.183213 0 3.99035 0 0 -0.082222 -0.169483 0 3.949555 0 +C C34 1 0.87223843 0.30011030 0.50580311 1 0 -0.156115 0 3.718886 0 0 -0.175471 0 3.967138 0 0 -0.18351 0 3.991259 0 0 -0.082204 -0.169784 0 3.950473 0 +C C35 1 0.91340772 0.46569456 0.29629184 1 0 -0.140217 0 3.674343 0 0 -0.160088 0 3.925595 0 0 -0.166967 0 3.947292 0 0 -0.075944 -0.155221 0 3.910422 0 +C C36 1 0.08637665 0.53393795 0.70355805 1 0 -0.139769 0 3.673762 0 0 -0.159678 0 3.924667 0 0 -0.16652 0 3.94638 0 0 -0.075782 -0.154849 0 3.90952 0 +C C37 1 0.93821148 0.54853173 0.20193074 1 0 0.127493 0 3.715821 0 0 0.095569 0 3.975034 0 0 0.101702 0 3.991049 0 0 0.046956 0.091632 0 3.963898 0 +C C38 1 0.06158542 0.45101035 0.79787827 1 0 0.12731 0 3.715403 0 0 0.09538 0 3.97441 0 0 0.101485 0 3.990431 0 0 0.0472 0.091444 0 3.963274 0 +C C39 1 0.14543946 0.77230811 0.39192046 1 0 0.121817 0 3.726872 0 0 0.093625 0 3.980351 0 0 0.098455 0 3.999743 0 0 0.04167 0.090423 0 3.967284 0 +C C40 1 0.85427089 0.22733007 0.60783423 1 0 0.122267 0 3.726047 0 0 0.093972 0 3.979575 0 0 0.098799 0 3.998973 0 0 0.041812 0.090768 0 3.966503 0 +C C41 1 0.00958398 0.54132730 0.44730175 1 0 0.084817 0 3.758051 0 0 0.098194 0 3.98599 0 0 0.100701 0 4.009583 0 0 0.010952 0.097054 0 3.96886 0 +C C42 1 0.99013786 0.45839549 0.55255821 1 0 0.08332 0 3.759861 0 0 0.09741 0 3.987081 0 0 0.099941 0 4.010625 0 0 0.01059 0.096258 0 3.969966 0 +S S43 1 0.42630733 0.11276113 0.74015259 1 0 -0.392826 0 2.058584 0 0 -0.371757 0 2.356001 0 0 -0.38453 0 2.346582 0 0 -0.169289 -0.361218 0 2.361301 0 +S S44 1 0.57396162 0.88738857 0.25986936 1 0 -0.392986 0 2.057409 0 0 -0.371982 0 2.354927 0 0 -0.38472 0 2.345412 0 0 -0.169189 -0.361453 0 2.360249 0 +N N45 1 0.18515044 0.17701257 0.17808639 1 0 -0.230156 0 3.322101 0 0 -0.180486 0 3.597411 0 0 -0.201148 0 3.612461 0 0 -0.331552 -0.169084 0 3.587904 0 +N N46 1 0.81513044 0.82319010 0.82212394 1 0 -0.230546 0 3.323584 0 0 -0.181044 0 3.599009 0 0 -0.201722 0 3.61405 0 0 -0.332991 -0.169635 0 3.589509 0 +N N47 1 0.17279595 0.02934755 0.89091768 1 0 -0.474655 0 3.201171 0 0 -0.44915 0 3.508359 0 0 -0.468781 0 3.509671 0 0 -0.420077 -0.437497 0 3.505944 0 +N N48 1 0.82725027 0.97078247 0.10888229 1 0 -0.474615 0 3.203743 0 0 -0.449112 0 3.511101 0 0 -0.468756 0 3.512438 0 0 -0.420442 -0.43746 0 3.508673 0 +N N49 1 0.05239958 0.69921929 0.24767120 1 0 -0.306217 0 3.20364 0 0 -0.241507 0 3.451015 0 0 -0.255166 0 3.468054 0 0 -0.30773 -0.232725 0 3.439454 0 +N N50 1 0.94733248 0.30034353 0.75208607 1 0 -0.305775 0 3.202881 0 0 -0.240991 0 3.450136 0 0 -0.254639 0 3.467209 0 0 -0.307705 -0.232223 0 3.438569 0 +O O51 1 0.14267863 0.81030144 0.04948776 1 0 -0.730791 0 2.021154 0 0 -0.69698 0 2.259213 0 0 -0.731323 0 2.23512 0 0 -0.54247 -0.670008 0 2.268042 0 +O O52 1 0.85732589 0.18989513 0.95071252 1 0 -0.73019 0 2.021397 0 0 -0.696367 0 2.259485 0 0 -0.730755 0 2.235785 0 0 -0.542268 -0.669348 0 2.268184 0 diff --git a/qmof_database/relaxed_structures/qmof-eaab7b8.cif b/qmof_database/relaxed_structures/qmof-eaab7b8.cif new file mode 100644 index 0000000000000000000000000000000000000000..43fcf45960061cb5a8af7df3492618eb7482cfad --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-eaab7b8.cif @@ -0,0 +1,77 @@ +# generated using pymatgen +data_CuH10C6(NO2)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.18949202 +_cell_length_b 8.57977598 +_cell_length_c 9.18172124 +_cell_angle_alpha 89.99378965 +_cell_angle_beta 94.91225613 +_cell_angle_gamma 89.99988774 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH10C6(NO2)2 +_chemical_formula_sum 'Cu2 H20 C12 N4 O8' +_cell_volume 407.31161811 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cu Cu0 1 0.01802717 0.38038784 0.34812075 1 0.735198 0.77341 0.722012 2.268225 0.547 +Cu Cu1 1 0.98197583 0.88035647 0.65188755 1 0.735229 0.773199 -0.72201 2.268077 -0.547 +H H2 1 0.39143600 0.90635767 0.40553925 1 0.298313 0.338784 0.0001 0.976484 0.0 +H H3 1 0.60856555 0.40633904 0.59446773 1 0.29832 0.338751 -0.0001 0.976595 0.0 +H H4 1 0.10928740 0.10097268 0.25979716 1 0.299501 0.290357 0.001111 0.966702 0.001 +H H5 1 0.89076685 0.60092021 0.74020510 1 0.299385 0.290052 -0.001111 0.966842 -0.001 +H H6 1 0.95644756 0.21333502 0.13064938 1 0.303779 0.288517 0.000944 0.94254 0.0 +H H7 1 0.04357132 0.71325254 0.86935515 1 0.303706 0.288352 -0.000945 0.942614 0.0 +H H8 1 0.34624854 0.22609917 0.03401395 1 0.107811 0.099156 0.001373 1.016013 0.001 +H H9 1 0.65374714 0.72596342 0.96597954 1 0.107862 0.099362 -0.001374 1.015871 -0.001 +H H10 1 0.49822179 0.15670031 0.20095854 1 0.115562 0.119873 0.000265 0.986751 0.0 +H H11 1 0.50178763 0.65661857 0.79901994 1 0.115546 0.119937 -0.000265 0.986719 0.0 +H H12 1 0.58204337 0.63158237 0.38534125 1 0.116976 0.098487 0.00126 0.990075 0.001 +H H13 1 0.41796044 0.13155337 0.61465232 1 0.117047 0.098537 -0.001261 0.990194 -0.001 +H H14 1 0.46559198 0.74871638 0.14534247 1 0.104992 0.050913 -0.000398 0.981979 0.0 +H H15 1 0.53437348 0.24862944 0.85465373 1 0.104947 0.050868 0.000398 0.981821 0.0 +H H16 1 0.05376819 0.87870954 0.08205485 1 0.089185 0.13832 0.000388 1.006204 0.0 +H H17 1 0.94620634 0.37863259 0.91792392 1 0.089182 0.138214 -0.000388 1.006304 0.0 +H H18 1 0.94047717 0.83606204 0.25607538 1 0.088874 0.132621 6.2e-05 1.022646 0.0 +H H19 1 0.05948028 0.33599464 0.74391336 1 0.088865 0.132413 -6.2e-05 1.022832 0.0 +H H20 1 0.98239253 0.68197983 0.13179159 1 0.090382 0.135705 -9.7e-05 1.036431 0.0 +H H21 1 0.01759704 0.18190913 0.86822447 1 0.090536 0.13583 9.8e-05 1.036344 0.0 +C C22 1 0.35699521 0.24157951 0.15304047 1 -0.073448 -0.119218 0.001168 3.890505 -0.002 +C C23 1 0.64303061 0.74148622 0.84694836 1 -0.073238 -0.119677 -0.001169 3.891127 0.002 +C C24 1 0.45690884 0.40432058 0.19381195 1 0.210435 0.484476 0.001475 4.173331 0.001 +C C25 1 0.54308744 0.90423500 0.80619330 1 0.209889 0.483757 -0.001473 4.174075 -0.001 +C C26 1 0.37732607 0.63216470 0.34108741 1 -0.001683 -0.0701 2.7e-05 3.913194 -0.003 +C C27 1 0.62266552 0.13210627 0.65891188 1 -0.001815 -0.070632 -2.8e-05 3.914248 0.003 +C C28 1 0.34259713 0.77328897 0.23419486 1 -0.000224 0.253545 0.000425 3.835012 0.0 +C C29 1 0.65739381 0.27322713 0.76580726 1 -0.000171 0.253723 -0.000426 3.834795 0.0 +C C30 1 0.06296831 0.79404212 0.17209403 1 -0.260698 -0.463388 0.000383 3.897468 0.0 +C C31 1 0.93702400 0.29396690 0.82790961 1 -0.260836 -0.463196 -0.000382 3.897389 0.0 +C C32 1 0.20604581 0.65913556 0.46588456 1 0.220908 0.583596 0.002549 4.094498 0.004 +C C33 1 0.79395117 0.15912284 0.53412274 1 0.220894 0.583816 -0.002552 4.094026 -0.004 +N N34 1 0.10597724 0.20809619 0.21057248 1 -0.632772 -0.533504 0.078006 3.440844 0.095 +N N35 1 0.89405243 0.70802606 0.78943221 1 -0.632615 -0.532569 -0.078004 3.440554 -0.095 +N N36 1 0.30170261 0.48557799 0.27337372 1 -0.437702 -0.46249 0.08419 3.608892 0.105 +N N37 1 0.69828328 0.98553312 0.72662097 1 -0.437622 -0.46203 -0.084189 3.608996 -0.105 +O O38 1 0.67430424 0.44780732 0.15600466 1 -0.335607 -0.567023 0.01945 2.186242 0.025 +O O39 1 0.32568149 0.94769341 0.84401925 1 -0.335297 -0.566545 -0.019436 2.186526 -0.025 +O O40 1 0.02356848 0.56470225 0.48612790 1 -0.312823 -0.529447 0.049653 2.353464 0.067 +O O41 1 0.97642561 0.06469108 0.51387106 1 -0.312846 -0.529443 -0.049657 2.35323 -0.067 +O O42 1 0.24880853 0.78371320 0.54077557 1 -0.318026 -0.53067 -0.026597 2.431545 -0.037 +O O43 1 0.75120526 0.28372070 0.45922948 1 -0.318021 -0.53072 0.026587 2.431441 0.037 +O O44 1 0.44456103 0.91212661 0.30492576 1 -0.40894 -0.511953 0.002166 2.198747 0.003 +O O45 1 0.55543203 0.41207973 0.69507475 1 -0.408942 -0.511962 -0.002166 2.19884 -0.003 diff --git a/qmof_database/relaxed_structures/qmof-ec81e8a.cif b/qmof_database/relaxed_structures/qmof-ec81e8a.cif new file mode 100644 index 0000000000000000000000000000000000000000..f7fbd77cec7239eb89bb9734fab5f2e8a1a046d0 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-ec81e8a.cif @@ -0,0 +1,168 @@ +# generated using pymatgen +data_ZnH10C14O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.52759389 +_cell_length_b 13.59041991 +_cell_length_c 15.98996062 +_cell_angle_alpha 90.00021824 +_cell_angle_beta 89.99984000 +_cell_angle_gamma 98.16405283 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH10C14O5 +_chemical_formula_sum 'Zn4 H40 C56 O20' +_cell_volume 1189.02940396 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.06510080 0.88812367 0.92012547 1 0 1.204126 0 1.714313 0 0 1.030284 0 2.200805 0 0 1.080124 0 2.134168 0 1.353337 0 0.707303 0.994937 0 2.247122 0 +Zn Zn1 1 0.43487927 0.11187081 0.42011736 1 0 1.203997 0 1.714392 0 0 1.030175 0 2.200911 0 0 1.080024 0 2.134269 0 1.353516 0 0.707281 0.994827 0 2.247226 0 +Zn Zn2 1 0.93490331 0.11188875 0.07987950 1 0 1.204087 0 1.714538 0 0 1.030262 0 2.201086 0 0 1.080103 0 2.134442 0 1.353484 0 0.707293 0.994915 0 2.247397 0 +Zn Zn3 1 0.56509018 0.88812525 0.57987572 1 0 1.204084 0 1.714614 0 0 1.030289 0 2.201159 0 0 1.080125 0 2.134519 0 1.353383 0 0.70726 0.994942 0 2.247471 0 +H H4 1 0.67161806 0.86538065 0.83296515 1 0 0.437663 0 0.864022 0 0 0.405961 0 0.92826 0 0 0.416357 0 0.913412 0 0.65232 0 0.298938 0.398635 0 0.938709 0 +H H5 1 0.82836584 0.13461238 0.33295892 1 0 0.437529 0 0.864171 0 0 0.405791 0 0.928458 0 0 0.416188 0 0.913609 0 0.652467 0 0.298894 0.398472 0 0.93889 0 +H H6 1 0.32838863 0.13462359 0.16703481 1 0 0.437658 0 0.864024 0 0 0.405965 0 0.928255 0 0 0.416361 0 0.913407 0 0.652258 0 0.298943 0.398637 0 0.938706 0 +H H7 1 0.17161189 0.86538145 0.66703541 1 0 0.437682 0 0.863996 0 0 0.405967 0 0.928258 0 0 0.416361 0 0.913412 0 0.652309 0 0.298933 0.398642 0 0.938705 0 +H H8 1 0.88322871 0.86797392 0.76830521 1 0 0.442142 0 0.850464 0 0 0.412122 0 0.911988 0 0 0.422309 0 0.897079 0 0.665514 0 0.304547 0.404909 0 0.922533 0 +H H9 1 0.61676612 0.13201635 0.26829585 1 0 0.442116 0 0.850474 0 0 0.412075 0 0.91204 0 0 0.422262 0 0.897134 0 0.663862 0 0.304496 0.404861 0 0.922587 0 +H H10 1 0.11678494 0.13202438 0.23169726 1 0 0.442094 0 0.850526 0 0 0.412078 0 0.912045 0 0 0.422266 0 0.897136 0 0.663836 0 0.304534 0.404867 0 0.922587 0 +H H11 1 0.38322091 0.86797823 0.73169599 1 0 0.442146 0 0.850463 0 0 0.412123 0 0.911991 0 0 0.422312 0 0.89708 0 0.663855 0 0.304541 0.404912 0 0.922534 0 +H H12 1 0.69531757 0.67746341 0.79596881 1 0 0.096079 0 0.965995 0 0 0.101451 0 1.035425 0 0 0.104592 0 1.033625 0 0.100874 0 0.100341 0.09914 0 1.036787 0 +H H13 1 0.80466836 0.32252337 0.29596883 1 0 0.096026 0 0.966002 0 0 0.101398 0 1.035477 0 0 0.104543 0 1.033678 0 0.10726 0 0.10034 0.099091 0 1.036841 0 +H H14 1 0.30466249 0.32253712 0.20403427 1 0 0.096036 0 0.965999 0 0 0.101438 0 1.035401 0 0 0.104581 0 1.033603 0 0.101006 0 0.100312 0.099126 0 1.036766 0 +H H15 1 0.19531531 0.67747195 0.70402800 1 0 0.096069 0 0.965916 0 0 0.101429 0 1.03539 0 0 0.104571 0 1.033591 0 0.107387 0 0.100357 0.099121 0 1.03675 0 +H H16 1 0.82582642 0.51272309 0.79422710 1 0 0.084994 0 0.996261 0 0 0.094362 0 1.06256 0 0 0.096289 0 1.06379 0 0.07594 0 0.095059 0.093002 0 1.06175 0 +H H17 1 0.67417633 0.48726516 0.29422399 1 0 0.08495 0 0.996158 0 0 0.094329 0 1.062451 0 0 0.096244 0 1.063701 0 0.076052 0 0.095035 0.092968 0 1.06164 0 +H H18 1 0.17416424 0.48728190 0.20577224 1 0 0.08491 0 0.996063 0 0 0.094284 0 1.062394 0 0 0.096213 0 1.063634 0 0.075915 0 0.095002 0.092923 0 1.061582 0 +H H19 1 0.32582285 0.51272793 0.70576909 1 0 0.084955 0 0.996106 0 0 0.094325 0 1.062421 0 0 0.096246 0 1.063675 0 0.076078 0 0.095066 0.092964 0 1.061612 0 +H H20 1 0.22155532 0.40322891 0.95663838 1 0 0.095414 0 0.966304 0 0 0.107532 0 1.025245 0 0 0.110581 0 1.023793 0 0.07158 0 0.102934 0.105325 0 1.026457 0 +H H21 1 0.27843565 0.59676736 0.45663590 1 0 0.095301 0 0.966206 0 0 0.107578 0 1.025014 0 0 0.110544 0 1.023669 0 0.07171 0 0.102893 0.105398 0 1.026178 0 +H H22 1 0.77845111 0.59677459 0.04336408 1 0 0.095376 0 0.966279 0 0 0.107524 0 1.025192 0 0 0.110573 0 1.023742 0 0.071595 0 0.102894 0.105315 0 1.026406 0 +H H23 1 0.72154053 0.40322722 0.54336031 1 0 0.095384 0 0.966309 0 0 0.107491 0 1.025259 0 0 0.110539 0 1.023811 0 0.071522 0 0.10289 0.105282 0 1.026474 0 +H H24 1 0.09334053 0.56909390 0.95654457 1 0 0.097887 0 0.95761 0 0 0.107953 0 1.02153 0 0 0.110794 0 1.019917 0 0.087763 0 0.10362 0.105866 0 1.02276 0 +H H25 1 0.40665457 0.43089865 0.45654021 1 0 0.097901 0 0.95753 0 0 0.107953 0 1.02146 0 0 0.110798 0 1.01984 0 0.087843 0 0.103658 0.105868 0 1.02271 0 +H H26 1 0.90666434 0.43090514 0.04345727 1 0 0.097925 0 0.957562 0 0 0.107998 0 1.02146 0 0 0.110842 0 1.01984 0 0.087634 0 0.103647 0.105905 0 1.022719 0 +H H27 1 0.59333091 0.56909667 0.54345537 1 0 0.097884 0 0.957525 0 0 0.107931 0 1.021489 0 0 0.11078 0 1.019863 0 0.087611 0 0.103596 0.105844 0 1.022719 0 +H H28 1 0.94691233 0.38151961 0.80431968 1 0 0.085367 0 0.979088 0 0 0.095051 0 1.045493 0 0 0.09736 0 1.045179 0 0.050809 0 0.097269 0.093367 0 1.045803 0 +H H29 1 0.55308563 0.61847095 0.30431282 1 0 0.085179 0 0.979176 0 0 0.094832 0 1.045614 0 0 0.097142 0 1.045298 0 0.052304 0 0.097215 0.09315 0 1.045918 0 +H H30 1 0.05311245 0.61848983 0.19568466 1 0 0.085401 0 0.979094 0 0 0.095134 0 1.045445 0 0 0.097449 0 1.045136 0 0.050966 0 0.097248 0.093448 0 1.045763 0 +H H31 1 0.44692208 0.38152586 0.69568026 1 0 0.085309 0 0.979105 0 0 0.094976 0 1.045504 0 0 0.097284 0 1.04519 0 0.050707 0 0.097232 0.093298 0 1.04581 0 +H H32 1 0.04041505 0.21144278 0.79377056 1 0 0.086239 0 0.980702 0 0 0.096564 0 1.041794 0 0 0.097923 0 1.044212 0 0.085462 0 0.096733 0.095575 0 1.040246 0 +H H33 1 0.45956463 0.78854472 0.29377246 1 0 0.086269 0 0.98058 0 0 0.096568 0 1.041723 0 0 0.097926 0 1.044143 0 0.085415 0 0.096749 0.095572 0 1.040181 0 +H H34 1 0.95958983 0.78856146 0.20623691 1 0 0.08624 0 0.980549 0 0 0.096573 0 1.041666 0 0 0.097934 0 1.044071 0 0.085508 0 0.096757 0.095549 0 1.040149 0 +H H35 1 0.54043920 0.21145134 0.70622438 1 0 0.086286 0 0.980571 0 0 0.096583 0 1.041718 0 0 0.097943 0 1.044135 0 0.085422 0 0.096754 0.095578 0 1.040183 0 +H H36 1 0.75479139 0.06903728 0.85225288 1 0 0.110132 0 0.955181 0 0 0.118042 0 1.01847 0 0 0.121672 0 1.0155 0 0.117869 0 0.103765 0.115401 0 1.020651 0 +H H37 1 0.74517803 0.93095145 0.35225728 1 0 0.110086 0 0.955227 0 0 0.117996 0 1.018507 0 0 0.121625 0 1.015533 0 0.118204 0 0.103771 0.115357 0 1.020687 0 +H H38 1 0.24521918 0.93097291 0.14776021 1 0 0.110085 0 0.954965 0 0 0.117938 0 1.018344 0 0 0.121569 0 1.015369 0 0.117723 0 0.103769 0.115299 0 1.020522 0 +H H39 1 0.25481443 0.06904313 0.64774143 1 0 0.110148 0 0.955092 0 0 0.118002 0 1.01846 0 0 0.121628 0 1.015492 0 0.11811 0 0.103744 0.115364 0 1.020639 0 +H H40 1 0.29148217 0.27234795 0.94300545 1 0 0.101081 0 0.973886 0 0 0.110892 0 1.037337 0 0 0.114392 0 1.034738 0 0.092898 0 0.10486 0.108387 0 1.039223 0 +H H41 1 0.20851671 0.72763929 0.44299796 1 0 0.100827 0 0.973869 0 0 0.110707 0 1.03728 0 0 0.114214 0 1.034665 0 0.092923 0 0.104812 0.108201 0 1.039168 0 +H H42 1 0.70853382 0.72766224 0.05699826 1 0 0.101007 0 0.973857 0 0 0.110795 0 1.037346 0 0 0.114295 0 1.034747 0 0.093005 0 0.104829 0.108291 0 1.03923 0 +H H43 1 0.79149332 0.27235380 0.55699074 1 0 0.101065 0 0.973883 0 0 0.11087 0 1.037344 0 0 0.114372 0 1.034744 0 0.092996 0 0.104857 0.108366 0 1.03923 0 +C C44 1 0.30274406 0.73404350 0.87525544 1 0 0.666462 0 3.882322 0 0 0.614562 0 4.170651 0 0 0.649389 0 4.163155 0 1.538788 0 0.217719 0.590946 0 4.175 0 +C C45 1 0.19723454 0.26594467 0.37525671 1 0 0.666798 0 3.88239 0 0 0.614723 0 4.170945 0 0 0.649575 0 4.163415 0 1.538875 0 0.21778 0.591098 0 4.175304 0 +C C46 1 0.69726083 0.26596594 0.12474140 1 0 0.666502 0 3.882196 0 0 0.614534 0 4.170612 0 0 0.649359 0 4.16312 0 1.538083 0 0.217674 0.590907 0 4.174967 0 +C C47 1 0.80274809 0.73404768 0.62474450 1 0 0.666508 0 3.882407 0 0 0.614589 0 4.170767 0 0 0.649439 0 4.16324 0 1.538858 0 0.217761 0.590963 0 4.175125 0 +C C48 1 0.38420850 0.63441509 0.87600716 1 0 -0.085625 0 3.772804 0 0 -0.060223 0 4.003101 0 0 -0.070457 0 4.027506 0 -0.049027 0 -0.023005 -0.053591 0 3.986614 0 +C C49 1 0.11577473 0.36557086 0.37600593 1 0 -0.086057 0 3.772912 0 0 -0.060558 0 4.003217 0 0 -0.070795 0 4.027615 0 -0.049456 0 -0.023156 -0.053923 0 3.986735 0 +C C50 1 0.61579456 0.36558915 0.12399343 1 0 -0.085668 0 3.772791 0 0 -0.060214 0 4.003057 0 0 -0.070447 0 4.027461 0 -0.048326 0 -0.022977 -0.053574 0 3.986569 0 +C C51 1 0.88420841 0.63441777 0.62399216 1 0 -0.085638 0 3.77268 0 0 -0.06023 0 4.002992 0 0 -0.070468 0 4.027389 0 -0.049086 0 -0.022978 -0.053596 0 3.986509 0 +C C52 1 0.59175780 0.61695668 0.83109273 1 0 -0.052126 0 3.725422 0 0 -0.075227 0 3.973281 0 0 -0.07362 0 3.992934 0 -0.003271 0 -0.082463 -0.076009 0 3.959899 0 +C C53 1 0.90822870 0.38303336 0.33109400 1 0 -0.052078 0 3.725524 0 0 -0.075207 0 3.973336 0 0 -0.073612 0 3.993001 0 -0.009952 0 -0.082518 -0.07599 0 3.959948 0 +C C54 1 0.40823674 0.38304384 0.16890598 1 0 -0.052108 0 3.725475 0 0 -0.075251 0 3.97333 0 0 -0.073648 0 3.99299 0 -0.003461 0 -0.082455 -0.076032 0 3.959939 0 +C C55 1 0.09175781 0.61695973 0.66890158 1 0 -0.052204 0 3.725515 0 0 -0.075312 0 3.973392 0 0 -0.073707 0 3.99305 0 -0.009794 0 -0.082538 -0.076094 0 3.960008 0 +C C56 1 0.66507901 0.52316130 0.83064370 1 0 -0.123968 0 3.727093 0 0 -0.140571 0 3.975103 0 0 -0.145314 0 3.996068 0 -0.079977 0 -0.092542 -0.137477 0 3.960949 0 +C C57 1 0.83491886 0.47682502 0.33064309 1 0 -0.124057 0 3.726955 0 0 -0.140598 0 3.975017 0 0 -0.145343 0 3.99597 0 -0.080173 0 -0.092541 -0.137503 0 3.960859 0 +C C58 1 0.33493026 0.47683997 0.16935626 1 0 -0.123858 0 3.726974 0 0 -0.140475 0 3.974965 0 0 -0.145233 0 3.995932 0 -0.07984 0 -0.092492 -0.13738 0 3.960803 0 +C C59 1 0.16507256 0.52316659 0.66935187 1 0 -0.123939 0 3.726922 0 0 -0.140501 0 3.974968 0 0 -0.145254 0 3.995933 0 -0.07989 0 -0.092548 -0.137409 0 3.960814 0 +C C60 1 0.53418204 0.44316260 0.87501029 1 0 0.064256 0 3.754134 0 0 0.078111 0 3.981725 0 0 0.080811 0 4.004633 0 -0.02538 0 3.6e-05 0.076452 0 3.966158 0 +C C61 1 0.96581007 0.55682482 0.37500593 1 0 0.064603 0 3.753779 0 0 0.078289 0 3.981628 0 0 0.081015 0 4.004485 0 -0.025299 0 0.000109 0.076628 0 3.966068 0 +C C62 1 0.46582878 0.55684313 0.12499218 1 0 0.06423 0 3.754076 0 0 0.078123 0 3.981595 0 0 0.080844 0 4.004473 0 -0.025541 0 9.1e-05 0.076465 0 3.966028 0 +C C63 1 0.03417747 0.44316604 0.62498590 1 0 0.064461 0 3.753983 0 0 0.078226 0 3.981667 0 0 0.080938 0 4.004561 0 -0.025649 0 4.6e-05 0.076568 0 3.966099 0 +C C64 1 0.32671074 0.46216048 0.92028057 1 0 -0.116453 0 3.733361 0 0 -0.13347 0 3.981656 0 0 -0.138664 0 4.003491 0 -0.043306 0 -0.086957 -0.130061 0 3.966856 0 +C C65 1 0.17328122 0.53783178 0.42027433 1 0 -0.116354 0 3.733214 0 0 -0.133485 0 3.981602 0 0 -0.138627 0 4.003468 0 -0.043345 0 -0.086837 -0.130086 0 3.966804 0 +C C66 1 0.67330887 0.53784451 0.07972628 1 0 -0.116353 0 3.733227 0 0 -0.133427 0 3.981553 0 0 -0.138627 0 4.003381 0 -0.042763 0 -0.08693 -0.130012 0 3.966749 0 +C C67 1 0.82669494 0.46215759 0.57972188 1 0 -0.116531 0 3.733476 0 0 -0.13351 0 3.981766 0 0 -0.138704 0 4.003599 0 -0.042761 0 -0.086908 -0.130101 0 3.966967 0 +C C68 1 0.25332886 0.55565257 0.92098914 1 0 -0.054355 0 3.736542 0 0 -0.080069 0 3.987113 0 0 -0.078397 0 4.007787 0 -0.055548 0 -0.080891 -0.080885 0 3.973061 0 +C C69 1 0.24666103 0.44434415 0.42098290 1 0 -0.054216 0 3.736367 0 0 -0.07991 0 3.987015 0 0 -0.078238 0 4.007667 0 -0.055303 0 -0.080861 -0.080748 0 3.972956 0 +C C70 1 0.74668015 0.44435315 0.07901270 1 0 -0.054427 0 3.736446 0 0 -0.080142 0 3.987025 0 0 -0.078474 0 4.0077 0 -0.056026 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0 3.944514 0 0 -0.130599 0 3.965032 0 -0.009019 0 -0.07938 -0.130717 0 3.930557 0 +C C96 1 0.32849631 0.08360647 0.93853389 1 0 0.702892 0 3.865548 0 0 0.652767 0 4.148783 0 0 0.688883 0 4.140187 0 1.550717 0 0.231837 0.628126 0 4.153995 0 +C C97 1 0.17150910 0.91637850 0.43853391 1 0 0.702352 0 3.86605 0 0 0.652381 0 4.149139 0 0 0.688475 0 4.14057 0 1.550532 0 0.231607 0.627723 0 4.154375 0 +C C98 1 0.67152951 0.91640075 0.06147482 1 0 0.702957 0 3.865997 0 0 0.652701 0 4.149503 0 0 0.688858 0 4.140844 0 1.55137 0 0.23172 0.628031 0 4.154759 0 +C C99 1 0.82849085 0.08361161 0.56146292 1 0 0.702817 0 3.86569 0 0 0.65268 0 4.148902 0 0 0.688829 0 4.140295 0 1.550896 0 0.231695 0.628007 0 4.154141 0 +O O100 1 0.13210107 0.74927561 0.92624681 1 0 -0.638151 0 2.026062 0 0 -0.566837 0 2.29627 0 0 -0.596617 0 2.282585 0 -1.149629 0 -0.312547 -0.546082 0 2.30501 0 +O O101 1 0.36787866 0.25071818 0.42624870 1 0 -0.638168 0 2.026138 0 0 -0.566782 0 2.296398 0 0 -0.596571 0 2.282704 0 -1.149691 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2.350263 0 +O O114 1 0.66159540 0.00504396 0.08738671 1 0 -0.650985 0 2.06458 0 0 -0.577375 0 2.338796 0 0 -0.606828 0 2.321143 0 -1.160002 0 -0.31556 -0.556833 0 2.350323 0 +O O115 1 0.83840006 0.99497084 0.58738669 1 0 -0.65083 0 2.064212 0 0 -0.577342 0 2.338454 0 0 -0.606741 0 2.32073 0 -1.159306 0 -0.315529 -0.556823 0 2.350034 0 +O O116 1 0.84211832 0.89910992 0.82156050 1 0 -0.833114 0 1.883554 0 0 -0.759563 0 2.089155 0 0 -0.78279 0 2.05216 0 -1.261566 0 -0.564127 -0.743226 0 2.114841 0 +O O117 1 0.65786416 0.10087855 0.32154989 1 0 -0.832955 0 1.883685 0 0 -0.75934 0 2.089343 0 0 -0.782559 0 2.052324 0 -1.260086 0 -0.564031 -0.743008 0 2.115022 0 +O O118 1 0.15788655 0.10088912 0.17844197 1 0 -0.83309 0 1.883605 0 0 -0.759554 0 2.089174 0 0 -0.782776 0 2.052167 0 -1.259854 0 -0.564155 -0.743217 0 2.114855 0 +O O119 1 0.34211640 0.89911305 0.67844257 1 0 -0.833184 0 1.883594 0 0 -0.759609 0 2.089183 0 0 -0.782833 0 2.052175 0 -1.259906 0 -0.564123 -0.743271 0 2.114865 0 diff --git a/qmof_database/relaxed_structures/qmof-f564469.cif b/qmof_database/relaxed_structures/qmof-f564469.cif new file mode 100644 index 0000000000000000000000000000000000000000..a5e3148aad124024b05d618c6148e1f407370b39 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-f564469.cif @@ -0,0 +1,123 @@ +# generated using pymatgen +data_CuH22C12O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.90847224 +_cell_length_b 9.41627076 +_cell_length_c 10.47892129 +_cell_angle_alpha 84.16431135 +_cell_angle_beta 67.65423614 +_cell_angle_gamma 70.88439156 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH22C12O5 +_chemical_formula_sum 'Cu2 H44 C24 O10' +_cell_volume 767.91936460 +_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 0.12296987 0.03201450 0.50742978 1 0.853877 0.650119 1.887587 0.466 0.843779 0.783914 2.293481 0.616 0.957803 0.876119 2.182819 0.715 0.674898 0.777564 0.676689 2.353829 0.522 +Cu Cu1 1 0.87701911 0.96798232 0.49257189 1 0.853932 -0.650123 1.887353 -0.466 0.843927 -0.783928 2.293136 -0.616 0.966183 -0.876133 2.170166 -0.715 0.674877 0.77776 -0.676692 2.353332 -0.522 +H H2 1 0.26945211 0.67794853 0.79352599 1 0.09786 0.000138 0.966514 0.0 0.117626 0.000117 1.030708 0.0 0.118698 7.3e-05 1.031166 0.0 0.085009 0.116784 0.000112 1.030434 0.0 +H H3 1 0.73056186 0.32204965 0.20646750 1 0.097889 -0.000142 0.966463 0.0 0.117639 -0.000117 1.030677 0.0 0.118717 -7.3e-05 1.031109 0.0 0.08501 0.116807 -0.000112 1.030396 0.0 +H H4 1 0.30427785 0.48089223 0.79252155 1 0.092185 -0.000711 0.971487 -0.001 0.114022 -0.000497 1.033442 -0.001 0.114606 -0.000322 1.034477 0.0 0.084205 0.113483 -0.000584 1.032699 -0.001 +H H5 1 0.69574086 0.51911616 0.20747136 1 0.092118 0.000708 0.971561 0.001 0.114032 0.000497 1.033435 0.001 0.114615 0.000323 1.034465 0.0 0.084173 0.113494 0.000584 1.032697 0.001 +H H6 1 0.39582076 0.56989876 0.63761296 1 0.098761 7.4e-05 0.95345 0.0 0.117001 4.3e-05 1.018223 0.0 0.118192 3.1e-05 1.018058 0.0 0.085154 0.116107 5.7e-05 1.018541 0.0 +H H7 1 0.60419553 0.43010627 0.36238868 1 0.098755 -7.6e-05 0.953353 0.0 0.117013 -4.4e-05 1.018122 0.0 0.118196 -3e-05 1.017951 0.0 0.085171 0.116117 -5.7e-05 1.018444 0.0 +H H8 1 0.17423488 0.36877481 0.66836832 1 0.109809 0.000556 0.946383 0.001 0.129763 0.0004 1.007559 0.0 0.130577 0.000261 1.008135 0.0 0.090036 0.12952 0.000447 1.006674 0.001 +H H9 1 0.82579126 0.63121669 0.33161712 1 0.109857 -0.000546 0.946462 -0.001 0.129832 -0.0004 1.007615 0.0 0.130656 -0.000261 1.008158 0.0 0.090121 0.129591 -0.000447 1.006732 -0.001 +H H10 1 0.03025803 0.48719830 0.59366637 1 0.114972 -0.000163 0.954752 0.0 0.134295 -0.000143 1.016409 0.0 0.136068 -9.7e-05 1.01604 0.0 0.092206 0.133161 -0.000162 1.016598 0.0 +H H11 1 0.96976032 0.51280779 0.40632210 1 0.114927 0.000167 0.954793 0.0 0.134304 0.000142 1.016408 0.0 0.136074 9.7e-05 1.016049 0.0 0.092164 0.133173 0.000162 1.016597 0.0 +H H12 1 0.25257184 0.46394430 0.51454781 1 0.098535 -4.2e-05 0.94013 0.0 0.120056 -1e-05 0.999787 0.0 0.120749 -7e-06 1.000295 0.0 0.086292 0.119581 2.1e-05 0.999483 0.0 +H H13 1 0.74745336 0.53606298 0.48543547 1 0.098461 4.6e-05 0.940383 0.0 0.120038 9e-06 0.99998 0.0 0.120732 7e-06 1.000481 0.0 0.086339 0.119568 -2.1e-05 0.999676 0.0 +H H14 1 0.94654271 0.71673249 0.90232058 1 0.098325 -1.4e-05 0.945044 0.0 0.119973 1e-05 1.003802 0.0 0.120817 3e-06 1.004459 0.0 0.086497 0.119239 0.0 1.00357 0.0 +H H15 1 0.05348010 0.28327138 0.09766475 1 0.098305 1.8e-05 0.944984 0.0 0.119932 -1.1e-05 1.003774 0.0 0.120778 -3e-06 1.004431 0.0 0.086497 0.119195 -0.0 1.003543 0.0 +H H16 1 0.85015651 0.64172588 0.81577261 1 0.106191 -0.000133 0.957627 0.0 0.12539 -0.000142 1.020075 0.0 0.127089 -8.4e-05 1.019678 0.0 0.089342 0.124291 -0.000187 1.020297 0.0 +H H17 1 0.14986382 0.35828475 0.18421479 1 0.106192 0.00014 0.957477 0.0 0.125383 0.000142 1.019927 0.0 0.127071 8.4e-05 1.019561 0.0 0.089354 0.124282 0.000187 1.020144 0.0 +H H18 1 0.98707890 0.51897293 0.89543350 1 0.097505 0.000459 0.962101 0.001 0.119776 0.00032 1.022765 0.0 0.120401 0.000212 1.024018 0.0 0.088182 0.119243 0.000364 1.022111 0.0 +H H19 1 0.01292856 0.48103308 0.10456040 1 0.097443 -0.000452 0.962125 -0.001 0.119727 -0.000321 1.022771 0.0 0.120353 -0.000212 1.024027 0.0 0.088166 0.119189 -0.000365 1.022121 0.0 +H H20 1 0.69132561 0.15030388 0.08771978 1 0.097865 -0.000386 0.961923 0.0 0.120209 -0.000295 1.022831 0.0 0.120414 -0.000199 1.02439 0.0 0.088744 0.120228 -0.00031 1.021467 0.0 +H H21 1 0.30866620 0.84969185 0.91228204 1 0.097791 0.000377 0.96196 0.0 0.120144 0.000295 1.022849 0.0 0.120348 0.000199 1.02441 0.0 0.088704 0.120158 0.000311 1.021488 0.0 +H H22 1 0.75968662 0.98740114 0.98225913 1 0.099309 2.1e-05 0.954058 0.0 0.120061 0.0 1.015912 0.0 0.120885 4e-06 1.016658 0.0 0.087574 0.119354 -1.9e-05 1.015654 0.0 +H H23 1 0.24029312 0.01259110 0.01774786 1 0.099213 -2.6e-05 0.954175 0.0 0.119915 -1e-06 1.016092 0.0 0.120734 -5e-06 1.01685 0.0 0.087463 0.119205 1.9e-05 1.015832 0.0 +H H24 1 0.90036615 0.09445230 0.95723658 1 0.108769 0.000103 0.952216 0.0 0.128151 9.6e-05 1.014231 0.0 0.129859 5.8e-05 1.01382 0.0 0.089895 0.126986 0.000127 1.014575 0.0 +H H25 1 0.09962091 0.90553657 0.04276074 1 0.108698 -0.000107 0.95218 0.0 0.12811 -9.6e-05 1.014137 0.0 0.129831 -5.8e-05 1.013694 0.0 0.089904 0.126926 -0.000127 1.014501 0.0 +H H26 1 0.43123322 0.26418257 0.02251295 1 0.096817 0.000707 0.956843 0.001 0.118716 0.000516 1.018032 0.001 0.119286 0.000336 1.019094 0.0 0.086176 0.118198 0.000589 1.017295 0.001 +H H27 1 0.56874713 0.73582777 0.97750167 1 0.096598 -0.000705 0.956988 -0.001 0.118628 -0.000516 1.018061 -0.001 0.1192 -0.000336 1.01912 0.0 0.086054 0.118107 -0.000589 1.017331 -0.001 +H H28 1 0.45400708 0.27939869 0.84596547 1 0.096977 -0.000103 0.970426 0.0 0.116948 -8.5e-05 1.034335 0.0 0.118197 -5.3e-05 1.034095 0.0 0.085454 0.116055 -8.9e-05 1.03454 0.0 +H H29 1 0.54597171 0.72060933 0.15404033 1 0.097069 0.000102 0.970395 0.0 0.117004 8.4e-05 1.034357 0.0 0.118243 5.3e-05 1.034144 0.0 0.085479 0.116112 8.9e-05 1.03456 0.0 +H H30 1 0.49343726 0.09984221 0.92015134 1 0.10156 -0.000133 0.962605 0.0 0.121501 -0.000103 1.025886 0.0 0.122501 -6.6e-05 1.026375 0.0 0.087403 0.12086 -0.00012 1.025373 0.0 +H H31 1 0.50653394 0.90015673 0.07986063 1 0.101652 0.000131 0.962615 0.0 0.121653 0.000103 1.025796 0.0 0.122645 6.6e-05 1.026314 0.0 0.087498 0.121005 0.00012 1.025289 0.0 +H H32 1 0.84589159 0.35114272 0.84992424 1 0.111934 0.000205 0.958715 0.0 0.130936 0.00019 1.021014 0.0 0.132536 0.00012 1.021014 0.0 0.090981 0.129765 0.000214 1.02112 0.0 +H H33 1 0.15409300 0.64884621 0.15008628 1 0.111975 -0.000205 0.958651 0.0 0.130954 -0.00019 1.020986 0.0 0.132566 -0.00012 1.020954 0.0 0.090979 0.129779 -0.000214 1.021094 0.0 +H H34 1 0.66099091 0.43158387 0.80744629 1 0.100792 2.7e-05 0.938292 0.0 0.123115 -1.6e-05 0.995209 0.0 0.123927 -1e-05 0.995801 0.0 0.088072 0.122324 -1.4e-05 0.995176 0.0 +H H35 1 0.33900043 0.56841307 0.19257084 1 0.100883 -3.2e-05 0.93822 0.0 0.123163 1.6e-05 0.995175 0.0 0.123975 1.1e-05 0.995765 0.0 0.088101 0.122373 1.4e-05 0.995138 0.0 +H H36 1 0.63960879 0.41099117 0.98373345 1 0.097764 -0.000533 0.962225 -0.001 0.119259 -0.00038 1.025451 0.0 0.119581 -0.000249 1.02731 0.0 0.087478 0.118988 -0.00044 1.02425 -0.001 +H H37 1 0.36038592 0.58899332 0.01627327 1 0.097844 0.000531 0.962188 0.001 0.119324 0.00038 1.02539 0.0 0.119648 0.000249 1.027247 0.0 0.0875 0.119051 0.000439 1.024188 0.001 +H H38 1 0.44450263 0.12132189 0.66332306 1 0.065471 1e-06 0.935519 0.0 0.079702 -1.3e-05 1.001787 0.0 0.081729 5e-06 0.999728 0.0 0.102509 0.077809 -3.8e-05 1.003747 0.0 +H H39 1 0.55550281 0.87868298 0.33667350 1 0.065441 1.3e-05 0.935493 0.0 0.07961 1.3e-05 1.001837 0.0 0.08166 -6e-06 0.999732 0.0 0.102472 0.077718 3.8e-05 1.003794 0.0 +H H40 1 0.27850381 0.03375637 0.72619001 1 0.076779 -1.5e-05 0.919722 0.0 0.094228 -7e-06 0.978856 0.0 0.095401 -2.1e-05 0.977824 0.0 0.111029 0.092966 -9e-06 0.980218 0.0 +H H41 1 0.72150039 0.96624854 0.27381458 1 0.076814 1.8e-05 0.919732 0.0 0.09427 7e-06 0.978836 0.0 0.095418 2.2e-05 0.977869 0.0 0.111036 0.09301 9e-06 0.980198 0.0 +H H42 1 0.52825567 0.19229772 0.42064163 1 0.066396 -2.6e-05 0.94296 0.0 0.079479 -4.1e-05 1.011403 0.0 0.081507 -1.2e-05 1.009411 0.0 0.10247 0.07759 -5.8e-05 1.013368 0.0 +H H43 1 0.47174656 0.80769931 0.57937102 1 0.06643 1.7e-05 0.942954 0.0 0.079557 4.1e-05 1.011364 0.0 0.081607 1.1e-05 1.009329 0.0 0.102501 0.077672 5.8e-05 1.013326 0.0 +H H44 1 0.41786291 0.15117188 0.32324482 1 0.078297 -4.3e-05 0.910812 0.0 0.095984 -4.2e-05 0.968031 0.0 0.097327 -4.4e-05 0.966648 0.0 0.111875 0.094591 -2.9e-05 0.969701 0.0 +H H45 1 0.58214364 0.84883982 0.67675932 1 0.078279 3.9e-05 0.910829 0.0 0.095908 4.1e-05 0.968151 0.0 0.097224 4.4e-05 0.966834 0.0 0.11186 0.094527 2.9e-05 0.969818 0.0 +C C46 1 0.08083906 0.75317664 0.62271199 1 0.626343 -0.000104 3.76492 0.0 0.594476 -0.000163 4.055355 0.0 0.633443 -0.000159 4.054164 0.0 0.219758 0.567791 -0.000176 4.057676 0.0 +C C47 1 0.91917497 0.24681477 0.37728213 1 0.625703 9.8e-05 3.765906 0.0 0.594004 0.000161 4.056105 0.0 0.632969 0.000156 4.054924 0.0 0.219439 0.567319 0.000178 4.058418 0.0 +C C48 1 0.12171106 0.60723430 0.70164289 1 0.123157 0.000369 3.608369 0.001 0.158666 0.000318 3.833032 0.001 0.152036 0.000187 3.852614 0.0 -0.014017 0.164351 0.000384 3.818502 0.001 +C C49 1 0.87830124 0.39276840 0.29835357 1 0.12325 -0.000349 3.608513 -0.001 0.15861 -0.000317 3.833361 -0.001 0.151979 -0.000181 3.852949 0.0 -0.014041 0.1643 -0.000389 3.818827 -0.001 +C C50 1 0.28252773 0.58333826 0.73282934 1 -0.327827 -0.001055 3.70237 -0.001 -0.408944 -0.000553 3.942668 -0.001 -0.410319 -0.000397 3.953738 -0.001 -0.246481 -0.407588 -0.000788 3.934725 -0.001 +C C51 1 0.71748335 0.41666779 0.26716530 1 -0.327776 0.001065 3.702348 0.001 -0.408957 0.000554 3.942702 0.001 -0.410292 0.000395 3.953716 0.001 -0.246444 -0.407602 0.000789 3.934739 0.001 +C C52 1 0.14570226 0.47439092 0.61417422 1 -0.322674 0.000677 3.647878 0.001 -0.40269 0.000376 3.88754 0.0 -0.404142 0.000238 3.898073 0.0 -0.240426 -0.401476 0.000525 3.87941 0.001 +C C53 1 0.85432056 0.52560959 0.38581620 1 -0.322555 -0.000708 3.648154 -0.001 -0.402656 -0.000374 3.887815 0.0 -0.404105 -0.000237 3.898353 0.0 -0.240482 -0.401454 -0.000524 3.879688 -0.001 +C C54 1 0.96642210 0.62267527 0.83718402 1 -0.326388 0.000552 3.66613 0.001 -0.405119 0.000296 3.901072 0.0 -0.407247 0.000206 3.912372 0.0 -0.240612 -0.403346 0.000455 3.892758 0.001 +C C55 1 0.03358980 0.37732853 0.16281056 1 -0.32634 -0.000592 3.665887 -0.001 -0.405025 -0.000293 3.900892 0.0 -0.407168 -0.000208 3.912239 0.0 -0.240643 -0.40325 -0.000455 3.892573 -0.001 +C C56 1 0.80548192 0.12776679 0.73596641 1 0.627068 0.000375 3.771279 0.0 0.595851 0.000344 4.058478 0.0 0.634801 0.000309 4.057183 0.0 0.220585 0.569201 0.000266 4.0609 0.0 +C C57 1 0.19449381 0.87222650 0.26403510 1 0.627456 -0.00035 3.770722 0.0 0.596141 -0.000338 4.058068 0.0 0.635097 -0.000315 4.056735 0.0 0.220705 0.569491 -0.000262 4.060485 0.0 +C C58 1 0.69436148 0.20129461 0.88032188 1 0.12535 -0.000256 3.606086 -0.001 0.162458 -0.000204 3.827987 0.0 0.15607 -0.000105 3.847089 0.0 -0.013888 0.167973 -0.000326 3.813687 -0.001 +C C59 1 0.30562547 0.79870444 0.11967833 1 0.125203 0.000229 3.606213 0.0 0.162299 0.000201 3.828206 0.0 0.155912 0.00011 3.847309 0.0 -0.013901 0.167822 0.000323 3.813893 0.001 +C C60 1 0.76657818 0.10181524 0.98281972 1 -0.328748 -0.000524 3.663815 -0.001 -0.408588 -0.000308 3.898648 0.0 -0.410472 -0.000212 3.909836 0.0 -0.239442 -0.406967 -0.00042 3.890404 0.0 +C C61 1 0.23340681 0.89817926 0.01717964 1 -0.328438 0.000563 3.663886 0.001 -0.408229 0.000309 3.898687 0.0 -0.410107 0.000216 3.909857 0.0 -0.239272 -0.406586 0.00042 3.890453 0.0 +C C62 1 0.50732472 0.21146553 0.91928402 1 -0.328881 0.000994 3.692671 0.001 -0.411641 0.000538 3.932513 0.001 -0.412953 0.000391 3.943471 0.001 -0.247157 -0.410275 0.000716 3.924419 0.001 +C C63 1 0.49265167 0.78853910 0.08072574 1 -0.328891 -0.000992 3.69284 -0.001 -0.411765 -0.000538 3.932679 -0.001 -0.413099 -0.000392 3.9437 -0.001 -0.247214 -0.410398 -0.000715 3.924597 -0.001 +C C64 1 0.71152380 0.35839082 0.88020176 1 -0.330028 -0.000678 3.668689 -0.001 -0.410127 -0.000361 3.904324 0.0 -0.412107 -0.000246 3.915787 0.0 -0.242533 -0.408673 -0.000454 3.896268 -0.001 +C C65 1 0.28846684 0.64159816 0.11980680 1 -0.330177 0.000692 3.66851 0.001 -0.410205 0.000362 3.904194 0.0 -0.412167 0.000245 3.915596 0.0 -0.242547 -0.408749 0.000454 3.896135 0.001 +C C66 1 0.39168854 0.04195736 0.63803781 1 0.0468 -0.000192 3.624487 0.0 -0.017056 -0.000138 3.898278 0.0 -0.01054 -0.000111 3.903042 0.0 -0.076758 -0.021245 -0.000125 3.895234 0.0 +C C67 1 0.60831002 0.95804972 0.36196267 1 0.04675 0.000146 3.624711 0.0 -0.017105 0.000138 3.898483 0.0 -0.010637 0.000113 3.903689 0.0 -0.076756 -0.021291 0.000125 3.895437 0.0 +C C68 1 0.47300834 0.11072216 0.40279288 1 0.044823 -0.000186 3.623654 0.0 -0.018557 -0.000168 3.897338 0.0 -0.012056 -0.000134 3.90208 0.0 -0.076665 -0.022876 -0.00017 3.894555 0.0 +C C69 1 0.52699628 0.88928161 0.59720977 1 0.044803 0.000223 3.623604 0.0 -0.018659 0.000171 3.897437 0.0 -0.012205 0.000134 3.902623 0.0 -0.076693 -0.022987 0.00017 3.894674 0.0 +O O70 1 0.17589164 0.83602036 0.59991742 1 -0.574156 0.073382 2.103011 0.097 -0.546882 0.052567 2.37699 0.076 -0.59311 0.042824 2.370918 0.066 -0.310718 -0.518214 0.05379 2.3819 0.075 +O O71 1 0.82409505 0.16399911 0.40010193 1 -0.573993 -0.073379 2.103425 -0.097 -0.546763 -0.052557 2.3773 -0.076 -0.594461 -0.042821 2.370415 -0.066 -0.310631 -0.518115 -0.053784 2.382199 -0.075 +O O72 1 0.04811857 0.21960555 0.41191672 1 -0.565102 0.075175 2.084689 0.099 -0.541569 0.05289 2.354519 0.076 -0.587502 0.043164 2.347915 0.066 -0.313448 -0.513683 0.053627 2.359975 0.074 +O O73 1 0.95191785 0.78036794 0.58805853 1 -0.565513 -0.075159 2.084377 -0.099 -0.541922 -0.052882 2.354294 -0.076 -0.589328 -0.043156 2.346816 -0.066 -0.313719 -0.514053 -0.053621 2.359744 -0.074 +O O74 1 0.96023236 0.12708363 0.68917402 1 -0.56811 0.072486 2.092408 0.095 -0.543921 0.05182 2.363093 0.075 -0.589378 0.042515 2.356158 0.065 -0.314129 -0.516106 0.052673 2.368769 0.073 +O O75 1 0.03973796 0.87293434 0.31081257 1 -0.568285 -0.072503 2.092561 -0.095 -0.544007 -0.051824 2.363271 -0.075 -0.590942 -0.042521 2.355455 -0.065 -0.314008 -0.5162 -0.052683 2.368917 -0.073 +O O76 1 0.26348710 0.92794091 0.32406544 1 -0.572976 0.072611 2.106516 0.096 -0.54535 0.05261 2.37875 0.076 -0.59128 0.042892 2.372358 0.066 -0.310801 -0.51733 0.053278 2.383993 0.074 +O O77 1 0.73649647 0.07202435 0.67595434 1 -0.572856 -0.072615 2.106973 -0.096 -0.545186 -0.052611 2.379094 -0.076 -0.592598 -0.04289 2.371918 -0.066 -0.310584 -0.517178 -0.053275 2.384326 -0.074 +O O78 1 0.33281619 0.10047246 0.52690780 1 -0.315138 -0.00112 2.30378 0.0 -0.24083 -0.000854 2.566273 0.0 -0.263723 -0.000905 2.565141 0.0 -0.234684 -0.226071 -0.000718 2.566385 0.0 +O O79 1 0.66718164 0.89952670 0.47309175 1 -0.315167 0.001126 2.30399 0.0 -0.240791 0.000851 2.566487 0.0 -0.264995 0.000909 2.565516 0.0 -0.234694 -0.226043 0.000719 2.566598 0.0 diff --git a/qmof_database/relaxed_structures/qmof-f91c3ab.cif b/qmof_database/relaxed_structures/qmof-f91c3ab.cif new file mode 100644 index 0000000000000000000000000000000000000000..67e9185fd42103047aff09acdd84071284f2d04d --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-f91c3ab.cif @@ -0,0 +1,215 @@ +# generated using pymatgen +data_Zn4H36C38O13 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 17.74464608 +_cell_length_b 18.62758736 +_cell_length_c 23.35674563 +_cell_angle_alpha 66.64682512 +_cell_angle_beta 69.72142593 +_cell_angle_gamma 90.09791945 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn4H36C38O13 +_chemical_formula_sum 'Zn8 H72 C76 O26' +_cell_volume 6561.26602396 +_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 0.11780995 0.53142240 0.94364012 1 1.30827 0 0.668209 0.946982 0 2.415748 0 +Zn Zn1 1 0.96895271 0.55665988 0.05338345 1 1.316501 0 0.667764 0.956018 0 2.398842 0 +Zn Zn2 1 0.97886364 0.38867813 0.04978301 1 1.307761 0 0.666908 0.94433 0 2.421867 0 +Zn Zn3 1 0.94021525 0.52969248 0.93307811 1 1.310429 0 0.669726 0.970223 0 2.32791 0 +Zn Zn4 1 0.38601086 0.98045037 0.04783717 1 1.308103 0 0.668433 0.948549 0 2.405932 0 +Zn Zn5 1 0.53108667 0.11508431 0.93839555 1 1.307865 0 0.668914 0.943596 0 2.43406 0 +Zn Zn6 1 0.52406677 0.94733739 0.93463662 1 1.314574 0 0.669131 0.960543 0 2.388371 0 +Zn Zn7 1 0.56573820 0.96902805 0.05247641 1 1.314977 0 0.670089 0.970277 0 2.334019 0 +H H8 1 0.49229170 0.87809742 0.25940203 1 0.120384 0 0.107795 0.114266 0 0.99374 0 +H H9 1 0.43482180 0.81554401 0.38505696 1 0.051692 0 0.105414 0.109369 0 0.990289 0 +H H10 1 0.19426684 0.79782748 0.38194525 1 0.032987 0 0.102786 0.107536 0 1.000845 0 +H H11 1 0.32058184 0.70504934 0.60886480 1 0.055356 0 0.103073 0.108516 0 1.000464 0 +H H12 1 0.02195911 0.62562887 0.72642223 1 0.13783 0 0.10765 0.114474 0 0.995906 0 +H H13 1 0.08256492 0.68848784 0.60082606 1 0.090547 0 0.105182 0.109124 0 0.988482 0 +H H14 1 0.61679912 0.02775024 0.72899070 1 0.12601 0 0.108557 0.115218 0 0.993635 0 +H H15 1 0.68528541 0.08859633 0.60361028 1 0.061701 0 0.106201 0.110425 0 0.989646 0 +H H16 1 0.71161113 0.31727696 0.60595046 1 0.061542 0 0.103627 0.109195 0 0.998742 0 +H H17 1 0.79853764 0.19222976 0.38929004 1 0.064752 0 0.103653 0.109018 0 0.999451 0 +H H18 1 0.88489976 0.48156334 0.25427109 1 0.094192 0 0.10862 0.115692 0 0.993746 0 +H H19 1 0.82567561 0.42706580 0.37978880 1 0.070882 0 0.106198 0.110453 0 0.987946 0 +H H20 1 0.20379661 0.30558498 0.90509060 1 0.028969 0 0.091208 0.085496 0 0.977826 0 +H H21 1 0.13223316 0.23290619 0.98120870 1 0.044203 0 0.092705 0.092702 0 0.984238 0 +H H22 1 0.22370621 0.14291006 0.97699322 1 0.059901 0 0.092664 0.092292 0 0.985151 0 +H H23 1 0.29592515 0.21722895 0.90237364 1 -0.003566 0 0.09151 0.086462 0 0.977882 0 +H H24 1 0.21820051 0.12801581 0.09010393 1 0.041555 0 0.092634 0.092615 0 0.98628 0 +H H25 1 0.28945103 0.18776146 0.09655538 1 0.025296 0 0.091526 0.086573 0 0.977188 0 +H H26 1 0.13032334 0.22136642 0.09319918 1 0.054973 0 0.093188 0.093923 0 0.987327 0 +H H27 1 0.20406297 0.28250761 0.09591842 1 0.002518 0 0.090838 0.085468 0 0.977018 0 +H H28 1 0.30808174 0.39518295 0.90893611 1 0.046129 0 0.089813 0.088575 0 0.984143 0 +H H29 1 0.30680833 0.38791878 0.98657951 1 0.008898 0 0.089781 0.087838 0 0.982415 0 +H H30 1 0.39497427 0.29454201 0.98895505 1 0.027905 0 0.090031 0.088052 0 0.982511 0 +H H31 1 0.39907269 0.30457030 0.90991885 1 0.032325 0 0.090056 0.088822 0 0.985207 0 +H H32 1 0.88902390 0.79706420 0.90751246 1 0.019979 0 0.090924 0.085158 0 0.979302 0 +H H33 1 0.88233837 0.78258692 0.98881786 1 0.039974 0 0.092023 0.090898 0 0.986333 0 +H H34 1 0.79397756 0.87577898 0.98787480 1 0.024857 0 0.092151 0.090595 0 0.985711 0 +H H35 1 0.79895633 0.88749185 0.90759187 1 0.022122 0 0.091143 0.085808 0 0.978978 0 +H H36 1 0.69007299 0.77060571 0.09275181 1 0.035307 0 0.092819 0.093775 0 0.985108 0 +H H37 1 0.61787591 0.71008315 0.08801457 1 0.012894 0 0.090001 0.084368 0 0.980101 0 +H H38 1 0.77644543 0.67569520 0.09237956 1 0.056057 0 0.093305 0.095041 0 0.987468 0 +H H39 1 0.70527060 0.61765800 0.08437705 1 0.037877 0 0.089502 0.083567 0 0.978354 0 +H H40 1 0.78858033 0.71175086 0.89572446 1 0.021047 0 0.089978 0.089041 0 0.983759 0 +H H41 1 0.71493845 0.63704320 0.96766483 1 0.023439 0 0.089136 0.086512 0 0.983103 0 +H H42 1 0.62387150 0.72703793 0.97206829 1 0.043167 0 0.089167 0.086641 0 0.983102 0 +H H43 1 0.69648592 0.80091052 0.89882190 1 0.024886 0 0.0899 0.089466 0 0.985169 0 +H H44 1 0.15972061 0.79535136 0.93632309 1 0.020302 0 0.091042 0.085502 0 0.978404 0 +H H45 1 0.24426698 0.75778525 0.89743659 1 0.043236 0 0.09242 0.091476 0 0.986901 0 +H H46 1 0.33120552 0.85479123 0.89450944 1 0.052244 0 0.093754 0.093573 0 0.984206 0 +H H47 1 0.24610043 0.88989609 0.93574702 1 0.035145 0 0.09107 0.085096 0 0.978041 0 +H H48 1 0.39001813 0.74504454 0.96232296 1 0.049512 0 0.093173 0.094382 0 0.986114 0 +H H49 1 0.34932551 0.70524999 0.05118829 1 0.048625 0 0.089564 0.0835 0 0.981028 0 +H H50 1 0.30032663 0.64779850 0.96784288 1 0.056766 0 0.092735 0.094413 0 0.985745 0 +H H51 1 0.25820341 0.61063923 0.05658469 1 0.026942 0 0.090169 0.084464 0 0.978451 0 +H H52 1 0.09771806 0.74041703 0.06437873 1 0.052954 0 0.090358 0.089494 0 0.983236 0 +H H53 1 0.13661734 0.66366086 0.11339918 1 0.025153 0 0.089763 0.087096 0 0.98159 0 +H H54 1 0.22800511 0.75649086 0.11080892 1 0.019929 0 0.088309 0.08419 0 0.98398 0 +H H55 1 0.18712842 0.83325279 0.06382402 1 0.016175 0 0.090159 0.089207 0 0.983976 0 +H H56 1 0.90003090 0.26887136 0.93184160 1 0.006198 0 0.091328 0.085809 0 0.979498 0 +H H57 1 0.85247886 0.34285273 0.88838496 1 0.044256 0 0.093287 0.092614 0 0.981967 0 +H H58 1 0.77102891 0.24400340 0.88834843 1 0.014972 0 0.092548 0.091741 0 0.988607 0 +H H59 1 0.81544674 0.17024662 0.93559641 1 0.030622 0 0.091072 0.086 0 0.978107 0 +H H60 1 0.65019705 0.29386326 0.94727376 1 0.035343 0 0.09283 0.095023 0 0.985023 0 +H H61 1 0.60425915 0.25128513 0.03603878 1 0.025351 0 0.090385 0.085055 0 0.979829 0 +H H62 1 0.73219745 0.38885732 0.95166222 1 0.032593 0 0.092474 0.093334 0 0.986942 0 +H H63 1 0.68906471 0.34260537 0.04059135 1 -0.005169 0 0.089596 0.08427 0 0.978987 0 +H H64 1 0.83928777 0.20258372 0.06026446 1 0.041446 0 0.08984 0.08896 0 0.984779 0 +H H65 1 0.75559029 0.23487549 0.10491938 1 0.017407 0 0.088595 0.084207 0 0.985157 0 +H H66 1 0.66586302 0.14320806 0.10460619 1 0.014539 0 0.089409 0.08653 0 0.98126 0 +H H67 1 0.74968161 0.10732372 0.06402817 1 0.02685 0 0.0902 0.088623 0 0.985113 0 +H H68 1 0.22736269 0.92566285 0.22425981 1 0.049702 0 0.097281 0.142665 0 0.986628 0 +H H69 1 0.24894769 0.84046586 0.21084723 1 0.058198 0 0.095384 0.139791 0 0.993396 0 +H H70 1 0.17029131 0.83137909 0.28711360 1 0.038373 0 0.088243 0.119146 0 1.005947 0 +H H71 1 0.34278289 0.66691347 0.70385109 1 0.019642 0 0.087646 0.117927 0 1.007657 0 +H H72 1 0.26494791 0.66740160 0.77673546 1 0.071972 0 0.096363 0.140453 0 0.990017 0 +H H73 1 0.27982501 0.57734126 0.77064586 1 0.062493 0 0.096629 0.141401 0 0.989194 0 +H H74 1 0.57628682 0.28039648 0.76002043 1 0.047189 0 0.096931 0.141454 0 0.9864 0 +H H75 1 0.66258764 0.25482348 0.77904385 1 0.03841 0 0.096589 0.141659 0 0.993325 0 +H H76 1 0.67427737 0.33528161 0.70090962 1 0.014044 0 0.08852 0.119182 0 1.006062 0 +H H77 1 0.82795993 0.16795979 0.29718377 1 0.009882 0 0.088926 0.119806 0 1.005102 0 +H H78 1 0.83705908 0.24473776 0.21796281 1 0.061951 0 0.096145 0.140255 0 0.993484 0 +H H79 1 0.92498836 0.22190560 0.23514872 1 0.063969 0 0.098101 0.142989 0 0.984015 0 +C C80 1 0.13745292 0.63697852 0.00477421 1 1.552787 0 0.2339 0.600411 0 4.100659 0 +C C81 1 0.91432298 0.40715138 0.17636829 1 1.530339 0 0.224963 0.606632 0 4.16387 0 +C C82 1 0.14825560 0.36701036 0.99641867 1 1.535784 0 0.233778 0.601105 0 4.099634 0 +C C83 1 0.85801642 0.36404623 0.99499072 1 1.561671 0 0.236474 0.607513 0 4.092255 0 +C C84 1 0.09401753 0.59008950 0.81332202 1 1.492946 0 0.225128 0.606803 0 4.161783 0 +C C85 1 0.85836937 0.63981279 0.98931350 1 1.535785 0 0.236122 0.606649 0 4.093671 0 +C C86 1 0.36566988 0.14628527 0.99401707 1 1.532535 0 0.234354 0.602519 0 4.095804 0 +C C87 1 0.58177164 0.09577443 0.81215712 1 1.558032 0 0.224309 0.605101 0 4.164717 0 +C C88 1 0.35365868 0.86561411 0.99845530 1 1.563084 0 0.23499 0.605349 0 4.095075 0 +C C89 1 0.64029672 0.86118161 0.99261343 1 1.556117 0 0.235935 0.606828 0 4.08919 0 +C C90 1 0.41640372 0.91521186 0.17495654 1 1.562859 0 0.22424 0.605043 0 4.160513 0 +C C91 1 0.64906260 0.13558246 0.99345748 1 1.566051 0 0.234665 0.604048 0 4.092939 0 +C C92 1 0.37642515 0.87517918 0.25001866 1 -0.073742 0 -0.018868 -0.107699 0 3.915236 0 +C C93 1 0.42678409 0.86064749 0.28720903 1 0.068695 0 -0.083232 -0.083507 0 4.012563 0 +C C94 1 0.39495954 0.82573352 0.35704378 1 -0.10048 0 -0.08688 -0.137668 0 3.967512 0 +C C95 1 0.30995708 0.80303715 0.39215398 1 0.117142 0 0.001338 0.151391 0 4.131268 0 +C C96 1 0.25984779 0.81635999 0.35465981 1 0.046936 0 -0.085349 -0.194048 0 3.896216 0 +C C97 1 0.29075716 0.85221969 0.28427300 1 -0.005861 0 0.006622 0.176314 0 3.930924 0 +C C98 1 0.27478386 0.76734578 0.46344529 1 -0.209481 0 -0.042316 -0.103731 0 4.106633 0 +C C99 1 0.24286100 0.73657771 0.52493329 1 -0.189095 0 -0.042887 -0.106388 0 4.106463 0 +C C100 1 0.20636174 0.70082663 0.59616698 1 0.117162 0 0.003396 0.15561 0 4.12928 0 +C C101 1 0.25481408 0.68707931 0.63502502 1 -0.059345 0 -0.087047 -0.197801 0 3.896092 0 +C C102 1 0.22214745 0.65145417 0.70544963 1 0.078762 0 0.006818 0.176771 0 3.926203 0 +C C103 1 0.13622196 0.62888832 0.73836779 1 -0.078053 0 -0.020528 -0.111508 0 3.913603 0 +C C104 1 0.08761488 0.64318706 0.69970055 1 -0.136549 0 -0.082698 -0.081738 0 4.013827 0 +C C105 1 0.12117257 0.67820613 0.62990749 1 0.000234 0 -0.08708 -0.138328 0 3.965853 0 +C C106 1 0.62378995 0.13777552 0.73759848 1 -0.08259 0 -0.019435 -0.109319 0 3.921262 0 +C C107 1 0.63743720 0.09141618 0.70097861 1 -0.062598 0 -0.083423 -0.082847 0 4.017398 0 +C C108 1 0.67562153 0.12497991 0.63151582 1 0.050592 0 -0.087347 -0.138439 0 3.972227 0 +C C109 1 0.70246935 0.20753328 0.59639932 1 0.071979 0 0.003473 0.155207 0 4.137829 0 +C C110 1 0.68987693 0.25363228 0.63330921 1 -0.015601 0 -0.086897 -0.197509 0 3.898696 0 +C C111 1 0.65063310 0.22091155 0.70338062 1 0.014661 0 0.006902 0.176999 0 3.93063 0 +C C112 1 0.74089456 0.24310299 0.52542322 1 0.054646 0 -0.043013 -0.107197 0 4.118747 0 +C C113 1 0.77281600 0.27253363 0.46401706 1 -0.517829 0 -0.041909 -0.103224 0 4.11638 0 +C C114 1 0.80839056 0.30544983 0.39292772 1 0.136699 0 0.002199 0.153298 0 4.13532 0 +C C115 1 0.81858952 0.25584301 0.35919479 1 0.039197 0 -0.085732 -0.19602 0 3.896943 0 +C C116 1 0.85298771 0.28507486 0.28905064 1 -0.016229 0 0.005064 0.174086 0 3.934926 0 +C C117 1 0.87715282 0.36822242 0.25141176 1 -0.044432 0 -0.018699 -0.106765 0 3.918347 0 +C C118 1 0.86626837 0.41799686 0.28488820 1 -0.079105 0 -0.083109 -0.083594 0 4.016557 0 +C C119 1 0.83320615 0.38789763 0.35448706 1 0.024704 0 -0.087208 -0.138803 0 3.970582 0 +C C120 1 0.19555863 0.26333857 0.95648803 1 -0.040445 0 -0.156271 -0.170498 0 3.852018 0 +C C121 1 0.25608800 0.20370553 0.95463205 1 -0.025498 0 -0.155399 -0.168453 0 3.851845 0 +C C122 1 0.30920411 0.20757312 0.99401954 1 0.052609 0 -0.017224 0.019642 0 3.813716 0 +C C123 1 0.25231789 0.18814421 0.06726755 1 -0.028534 0 -0.15795 -0.172739 0 3.859724 0 +C C124 1 0.19427891 0.24999503 0.06805113 1 -0.02964 0 -0.158354 -0.171982 0 3.857679 0 +C C125 1 0.20916552 0.30977125 0.99522167 1 0.072 0 -0.016602 0.021188 0 3.812996 0 +C C126 1 0.29756399 0.35268418 0.96067262 1 -0.030537 0 -0.164364 -0.178099 0 3.889491 0 +C C127 1 0.35686986 0.29186131 0.96124032 1 -0.018626 0 -0.165238 -0.178627 0 3.889697 0 +C C128 1 0.84606367 0.78239511 0.95913448 1 -0.026751 0 -0.15614 -0.169458 0 3.851627 0 +C C129 1 0.78670008 0.84337142 0.95926563 1 -0.009164 0 -0.156308 -0.169822 0 3.853689 0 +C C130 1 0.69774459 0.80047586 0.99118327 1 0.042468 0 -0.016177 0.022333 0 3.807937 0 +C C131 1 0.68177411 0.73926569 0.06370460 1 -0.015815 0 -0.15929 -0.174168 0 3.864677 0 +C C132 1 0.73995732 0.67752641 0.06243745 1 -0.061284 0 -0.158211 -0.171586 0 3.85704 0 +C C133 1 0.79797184 0.69797632 0.98923189 1 0.049593 0 -0.016705 0.021317 0 3.808311 0 +C C134 1 0.74745584 0.69733128 0.94772109 1 0.003164 0 -0.164694 -0.178433 0 3.8904 0 +C C135 1 0.68717601 0.75708368 0.94982941 1 -0.051372 0 -0.164236 -0.177499 0 3.886533 0 +C C136 1 0.21603016 0.77313207 0.94010469 1 -0.038448 0 -0.155692 -0.170575 0 3.856074 0 +C C137 1 0.27401305 0.83648225 0.93872255 1 -0.049031 0 -0.156318 -0.168112 0 3.852939 0 +C C138 1 0.29366501 0.80302339 0.00314041 1 0.042083 0 -0.016719 0.020461 0 3.811156 0 +C C139 1 0.33303317 0.72824339 0.00651075 1 -0.073578 0 -0.157598 -0.172096 0 3.862866 0 +C C140 1 0.27329830 0.66481453 0.00963485 1 -0.039944 0 -0.157816 -0.172344 0 3.859073 0 +C C141 1 0.19401077 0.69704092 0.00638471 1 0.038301 0 -0.016987 0.02284 0 3.811357 0 +C C142 1 0.15437899 0.71795616 0.06634383 1 -0.042817 0 -0.164294 -0.177437 0 3.883668 0 +C C143 1 0.21406066 0.77989639 0.06503363 1 -0.000332 0 -0.164279 -0.177029 0 3.884193 0 +C C144 1 0.84067118 0.28696378 0.93321621 1 -0.016956 0 -0.155428 -0.169373 0 3.851912 0 +C C145 1 0.78507041 0.22205215 0.93402679 1 -0.013784 0 -0.155661 -0.169812 0 3.854912 0 +C C146 1 0.70438437 0.19562466 0.99631210 1 0.025726 0 -0.016462 0.023907 0 3.809697 0 +C C147 1 0.66324545 0.26950772 0.99338291 1 -0.024594 0 -0.15849 -0.175784 0 3.856037 0 +C C148 1 0.71900878 0.33176746 0.99556111 1 0.006261 0 -0.15821 -0.17215 0 3.864529 0 +C C149 1 0.79979639 0.30214379 0.99681605 1 0.036032 0 -0.016558 0.019775 0 3.80923 0 +C C150 1 0.78171600 0.22369852 0.05972143 1 -0.023061 0 -0.164904 -0.175152 0 3.884789 0 +C C151 1 0.72320543 0.16143859 0.06045200 1 -0.00477 0 -0.164846 -0.17774 0 3.892672 0 +C C152 1 0.23105193 0.86277651 0.24990103 1 -0.043772 0 -0.23944 -0.413292 0 3.976093 0 +C C153 1 0.28071597 0.64033881 0.74091105 1 -0.053621 0 -0.239672 -0.411126 0 3.978122 0 +C C154 1 0.64065685 0.27591310 0.73755011 1 -0.002293 0 -0.239187 -0.412172 0 3.975475 0 +C C155 1 0.86087058 0.22669559 0.25830551 1 -0.040052 0 -0.238735 -0.412424 0 3.97675 0 +O O156 1 0.00017319 0.50277727 0.99365352 1 -1.22878 0 -0.574419 -1.024688 0 2.55521 0 +O O157 1 0.16754744 0.61289735 0.95860862 1 -1.180196 0 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0 2.338045 0 +O O169 1 0.50276292 0.00111020 0.99434523 1 -1.23018 0 -0.575633 -1.026132 0 2.556681 0 +O O170 1 0.33216308 0.07367469 0.02268725 1 -1.174984 0 -0.318248 -0.553337 0 2.33699 0 +O O171 1 0.55312154 0.13765195 0.84433525 1 -1.172458 0 -0.314749 -0.54488 0 2.380704 0 +O O172 1 0.42350361 0.88473342 0.95077678 1 -1.188776 0 -0.317161 -0.556162 0 2.348316 0 +O O173 1 0.44202770 0.17148611 0.96553711 1 -1.182333 0 -0.31381 -0.543747 0 2.359119 0 +O O174 1 0.32980536 0.89461617 0.04169061 1 -1.179764 0 -0.313624 -0.545892 0 2.35392 0 +O O175 1 0.57684328 0.02027578 0.83885789 1 -1.160276 0 -0.318323 -0.550335 0 2.331677 0 +O O176 1 0.59855530 0.87254496 0.95597511 1 -1.186442 0 -0.314768 -0.548729 0 2.366177 0 +O O177 1 0.49300308 0.91582920 0.14861677 1 -1.1773 0 -0.318534 -0.551991 0 2.314982 0 +O O178 1 0.63872974 0.89618121 0.03026391 1 -1.175654 0 -0.318325 -0.557441 0 2.325728 0 +O O179 1 0.37127431 0.94684067 0.14248014 1 -1.182531 0 -0.313044 -0.543777 0 2.379591 0 +O O180 1 0.62582667 0.16135903 0.94380090 1 -1.184644 0 -0.322086 -0.558171 0 2.355249 0 +O O181 1 0.63012594 0.06509628 0.03963145 1 -1.182419 0 -0.311487 -0.548097 0 2.338124 0 diff --git a/qmof_database/relaxed_structures/qmof-fc98c57.cif b/qmof_database/relaxed_structures/qmof-fc98c57.cif new file mode 100644 index 0000000000000000000000000000000000000000..f54e3479059b9bbd6de709bdbc278f993ce84942 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-fc98c57.cif @@ -0,0 +1,153 @@ +# generated using pymatgen +data_Hf3H2C30N9O16 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 16.51901201 +_cell_length_b 16.51934406 +_cell_length_c 16.52216463 +_cell_angle_alpha 92.74735789 +_cell_angle_beta 92.72253754 +_cell_angle_gamma 92.72681340 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Hf3H2C30N9O16 +_chemical_formula_sum 'Hf6 H4 C60 N18 O32' +_cell_volume 4492.73801509 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Hf Hf0 1 0.04247805 0.19910887 0.15885055 1 2.626434 0 1.509268 2.14328 0 3.319367 0 +Hf Hf1 1 0.15625311 0.25068542 0.99332427 1 2.623648 0 1.509192 2.142649 0 3.321677 0 +Hf Hf2 1 0.00899725 0.00101621 0.07441623 1 2.62457 0 1.510587 2.143304 0 3.323638 0 +Hf Hf3 1 0.20791962 0.08519856 0.10708926 1 2.62562 0 1.509125 2.143097 0 3.321624 0 +Hf Hf4 1 0.95813953 0.16626196 0.96002808 1 2.624111 0 1.510206 2.142254 0 3.325628 0 +Hf Hf5 1 0.12334686 0.05175235 0.90911425 1 2.626387 0 1.510795 2.142477 0 3.326829 0 +H H6 1 0.20757986 0.25032407 0.15835247 1 0.611079 0 0.341575 0.4195 0 0.8543 0 +H H7 1 0.89288491 0.11819045 0.10433774 1 0.623142 0 0.342553 0.423543 0 0.848706 0 +H H8 1 0.15326682 0.93566224 0.02624313 1 0.625133 0 0.342469 0.423355 0 0.849309 0 +H H9 1 0.07521212 0.19607443 0.84386502 1 0.618655 0 0.342547 0.423408 0 0.849446 0 +C C10 1 0.80412161 0.05904186 0.44432171 1 1.146488 0 0.273833 0.437097 0 4.083344 0 +C C11 1 0.82040841 0.06171689 0.58104206 1 1.194169 0 0.274145 0.437362 0 4.08138 0 +C C12 1 0.69905989 0.08866487 0.52141775 1 1.177748 0 0.2733 0.440269 0 4.068572 0 +C C13 1 0.36417958 0.18383841 0.62611799 1 1.141933 0 0.274025 0.436163 0 4.081741 0 +C C14 1 0.46548843 0.15164488 0.54506044 1 1.14991 0 0.273327 0.438844 0 4.068948 0 +C C15 1 0.34138239 0.17576240 0.48987383 1 1.173742 0 0.273862 0.438309 0 4.077961 0 +C C16 1 0.49328598 0.84676618 0.96667604 1 1.1877 0 0.273234 0.435047 0 4.087247 0 +C C17 1 0.57032734 0.74167304 0.99619068 1 1.189593 0 0.273168 0.440351 0 4.066595 0 +C C18 1 0.63003322 0.86307199 0.96951667 1 1.189715 0 0.274337 0.439559 0 4.078525 0 +C C19 1 0.67527082 0.40722226 0.09212600 1 1.157426 0 0.27309 0.435041 0 4.086923 0 +C C20 1 0.59405359 0.50829431 0.05957798 1 1.15149 0 0.273274 0.439718 0 4.067733 0 +C C21 1 0.53904106 0.38412394 0.08380757 1 1.189916 0 0.273805 0.438682 0 4.078122 0 +C C22 1 0.01646937 0.53607482 0.75490693 1 1.178619 0 0.274186 0.43546 0 4.084645 0 +C C23 1 0.04614072 0.61322073 0.64988946 1 1.114392 0 0.273183 0.441233 0 4.062893 0 +C C24 1 0.01901750 0.67281980 0.77121128 1 1.192158 0 0.274139 0.437934 0 4.080842 0 +C C25 1 0.14131144 0.71807888 0.31520250 1 1.162376 0 0.274441 0.437948 0 4.081218 0 +C C26 1 0.13339088 0.58182704 0.29228510 1 1.159626 0 0.273753 0.43759 0 4.079754 0 +C C27 1 0.10929905 0.63694981 0.41644785 1 1.181992 0 0.273259 0.441095 0 4.06801 0 +C C28 1 0.93670968 0.06529555 0.24425467 1 1.680066 0 0.258423 0.701332 0 4.154353 0 +C C29 1 0.12047214 0.37689542 0.14458979 1 1.672441 0 0.257709 0.702749 0 4.141064 0 +C C30 1 0.19382096 0.16320668 0.28488191 1 1.661112 0 0.257757 0.702741 0 4.14586 0 +C C31 1 0.87807115 0.27969058 0.09143210 1 1.670685 0 0.260098 0.705857 0 4.147813 0 +C C32 1 0.23659825 0.18316225 0.82890780 1 1.696401 0 0.259371 0.702417 0 4.150089 0 +C C33 1 0.03576624 0.87773118 0.91840114 1 1.658503 0 0.258864 0.703772 0 4.142394 0 +C C34 1 0.33411902 0.23640010 0.07110047 1 1.676477 0 0.257424 0.702009 0 4.144384 0 +C C35 1 0.02232561 0.33606721 0.88760928 1 1.677198 0 0.258293 0.700741 0 4.155848 0 +C C36 1 0.83497487 0.01022656 0.98691569 1 1.638822 0 0.258469 0.703067 0 4.144786 0 +C C37 1 0.14042552 0.92079542 0.18759657 1 1.69275 0 0.260135 0.704712 0 4.150026 0 +C C38 1 0.29319065 0.97936612 0.97313277 1 1.6711 0 0.257888 0.700159 0 4.152856 0 +C C39 1 0.96737156 0.07862935 0.78603338 1 1.689384 0 0.259126 0.704317 0 4.142793 0 +C C40 1 0.15042117 0.79560164 0.28136575 1 -0.269154 0 0.01228 -0.041842 0 3.923037 0 +C C41 1 0.15092010 0.85602302 0.24212795 1 0.118606 0 0.001531 -0.112766 0 3.858188 0 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0.08243058 1 0.141667 0 -0.004987 -0.122096 0 3.867859 0 +C C54 1 0.75949616 0.96320129 0.97040517 1 0.263136 0 -0.003667 -0.118834 0 3.866369 0 +C C55 1 0.70076478 0.91578725 0.96656628 1 -0.411935 0 0.007758 -0.047893 0 3.934354 0 +C C56 1 0.35893082 0.92628534 0.96127174 1 0.09972 0 0.000917 -0.114075 0 3.861279 0 +C C57 1 0.41751006 0.88445726 0.96017805 1 -0.267969 0 0.011727 -0.041153 0 3.924346 0 +C C58 1 0.58463874 0.59014601 0.03769129 1 0.307466 0 0.008906 -0.064874 0 3.91668 0 +C C59 1 0.57730739 0.65947008 0.01792019 1 -0.494257 0 0.008096 -0.06717 0 3.917471 0 +C C60 1 0.33027205 0.19307560 0.70360635 1 0.120527 0 0.011179 -0.042647 0 3.919395 0 +C C61 1 0.29114066 0.19356036 0.76411867 1 -0.273809 0 0.002585 -0.111197 0 3.85551 0 +C C62 1 0.23850283 0.17452823 0.36231859 1 -0.157764 0 -0.005282 -0.122904 0 3.869159 0 +C C63 1 0.28627182 0.17747093 0.42074823 1 0.006931 0 0.007261 -0.046152 0 3.934181 0 +C C64 1 0.87305304 0.05864888 0.65177212 1 -0.41833 0 0.007906 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